Rafal's code for NMR restraints

diff --git a/django_simple/todo/forms.py b/django_simple/todo/forms.py
index 74779e2..c857602 100644 (file)
--- a/django_simple/todo/forms.py
+++ b/django_simple/todo/forms.py
@@ -5,6 +5,9 @@ from .models import MD_START
 from .models import MD_LANG
 from .models import FF_CHOICE
 from django.utils.safestring import mark_safe
+#---v
+from django.core.files import File
+#---^
 import json
 import urllib
 
@@ -67,6 +70,36 @@ def pdb_missing_res_chain(file,chain):
                msg='wrong chain id'
    return(msg)
 
+#---v
+def nmr_bad_cols(file):
+  msg=''
+  for line in file:
+    line=line.rstrip()
+    if line:
+      data = line.split()
+      for x in (0, 1, 2):
+        lg = data[x].isdigit()
+        if not lg:
+          msg = 'NMR shifts data column '+repr(x+1)+' must be integer, not: '+data[x]
+          return(msg)
+      dlug = len(data)
+      if (dlug < 5):
+        msg = 'There have to be 5 or more columns in NMR shifts data file'
+        return(msg)
+      promien = data[3].replace('.', '')
+      lg2 = promien.isdigit()
+      if not lg2:
+          msg ='NMR shifts 4th data column must be decimal or integer radius, not: '+data[3]
+          return(msg)
+      lg3 = data[4].startswith('H') or data[4].startswith('Q')
+      if not lg3:
+        msg = 'NMR shifts 5th data column must be proton designation, not: '+data[4]
+        return(msg)
+    else:
+      msg = 'NMR shifts data contains blank lines. Remove them.'
+  return(msg)
+#---^
+
 
 def code_2d(line):
    msg=''
@@ -263,8 +296,17 @@ class TaskForm_md_a(forms.Form):
                      required=False,
                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
 
+#---v
+     use_nmr = forms.BooleanField(required=False,label='use NMR restraints',
+                  help_text='this option requires the next four fields to be set.')
+     file3 = forms.FileField(label='Upload a NMR restraints file',required=False,
+                  help_text='at least 5 columns required:     49      22      1       5.0     HD2     H; <i>Hint: if you are using <u>NMR example data</u> then the field will be filled out automatically</i>')
+     nmr_scal = forms.IntegerField(label='NMR option: scal_peak',initial=20)
+     nmr_fordepth = forms.FloatField(label='NMR option: FORDEPTH_PEAK',initial=0.5)
+     nmr_slope = forms.FloatField(label='NMR option: SLOPE_PEAK',initial=0.05)
      file1 = forms.FileField(label='Upload a PDB file',required=False,
-                  help_text='starting structure for pdbstart/reference structure')
+                  help_text='starting structure for pdbstart/reference structure; <i>Hint: if you are using <u>NMR example data</u> then the field will be filled out automatically</i>')
+#---^
      pdbid = forms.CharField(min_length=4,max_length=6,required=False,
       widget=forms.TextInput(attrs={'size':6, 'maxlength':6, 'title':'PDB code or PDB code:chain id'}),
       label='or PDB code (:chain)')                   
@@ -300,13 +342,43 @@ class TaskForm_md_a(forms.Form):
      def clean(self):
              cleaned_data = super(TaskForm_md_a, self).clean()
 
+#---v
+             md_seq = cleaned_data.get("md_seq")
+             if (md_seq == 'TDELLERLRQLFEELHERGTEIVVEVHINGERDEIRVRNISKEELKKLLERIREKIEREGSSEVEVNVHSGGQTWTFNEK'):
+               reopn1 = open('files/6msp-from-THR.pdb', 'r')
+               file1 = File(reopn1)
+             else:
+#---^
+               file1 = cleaned_data.get("file1")
              md_start = cleaned_data.get("md_start") 
-             file1 = cleaned_data.get("file1")
              pdbid = cleaned_data.get("pdbid")
              md_seq = cleaned_data.get("md_seq")
              md_pdbref = cleaned_data.get("md_pdbref")
              md_2d = cleaned_data.get("md_2d")
               
+#---v
+             if (md_seq == 'TDELLERLRQLFEELHERGTEIVVEVHINGERDEIRVRNISKEELKKLLERIREKIEREGSSEVEVNVHSGGQTWTFNEK'):
+               reopn = open('files/N1008_AmbiR-trunc.txt', 'r')
+               file3 = File(reopn)
+             else:
+               file3 = cleaned_data.get("file3")
+             unres_ff = cleaned_data.get("unres_ff")
+             use_nmr = cleaned_data.get("use_nmr")
+             nmr_scal = cleaned_data.get("nmr_scal")
+                    nmr_fordepth = cleaned_data.get("nmr_fordepth")
+             nmr_slope = cleaned_data.get("nmr_slope")
+             if (use_nmr and file3):
+               msg=nmr_bad_cols(file3)
+               if msg != '':
+                 self.add_error('file3',msg)
+             else:
+               if (use_nmr and not file3):
+                 self.add_error('file3','"Use NMR restarints" and "Upload a NMR restr. file" must be used together')
+
+             if (use_nmr and (unres_ff != 'NEWCT-9P')):
+               self.add_error('unres_ff','"Use NMR restarints" requires NEWCT-9P force field')
+
+#---^
              if md_start == 'pdbstart' and not (file1 or pdbid):
                 msg = 'pdbstart with no PDB file or code'
                 self.add_error('file1', msg)
@@ -404,8 +476,17 @@ class TaskForm_remd_a(forms.Form):
                      help_text='single letter code: H helix, E extended/beta, C or - no restraints',
                      required=False,
                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
+#---v
+     use_nmr = forms.BooleanField(required=False,label='use NMR restraints',
+                  help_text='this option requires the next four fields to be set.')
+     file3 = forms.FileField(label='Upload a NMR restraints file',required=False,
+       help_text='at least 5 columns required:     49      22      1       5.0     HD2     H; <i>Hint: if you are using <u>NMR example data</u> then the field will be filled out automatically</i>')
+     nmr_scal = forms.IntegerField(label='NMR option: scal_peak',initial=20)
+     nmr_fordepth = forms.FloatField(label='NMR option: FORDEPTH_PEAK',initial=0.5)
+     nmr_slope = forms.FloatField(label='NMR option: SLOPE_PEAK',initial=0.05)
+#---^
      file1 = forms.FileField(label='Upload a PDB file',required=False,
-                  help_text='starting structure for pdbstart/reference structure')
+                  help_text='starting structure for pdbstart/reference structure; <i>Hint: if you are using <u>NMR example data</u> then the field will be filled out automatically</i>')
      pdbid = forms.CharField(min_length=4,max_length=6,required=False,
       widget=forms.TextInput(attrs={'size':6, 'maxlength':6, 'title':'PDB code or PDB code:chain id'}),
       label='or PDB code (:chain)')                   
@@ -461,12 +542,40 @@ class TaskForm_remd_a(forms.Form):
              cleaned_data = super(TaskForm_remd_a, self).clean()
 
              md_start = cleaned_data.get("md_start") 
-             file1 = cleaned_data.get("file1")
-             pdbid = cleaned_data.get("pdbid")
+#---v
              md_seq = cleaned_data.get("md_seq")
+             if (md_seq == 'TDELLERLRQLFEELHERGTEIVVEVHINGERDEIRVRNISKEELKKLLERIREKIEREGSSEVEVNVHSGGQTWTFNEK'):
+               reopn1 = open('files/6msp-from-THR.pdb', 'r')
+               file1 = File(reopn1)
+             else:
+               file1 = cleaned_data.get("file1")
+#---^
+             pdbid = cleaned_data.get("pdbid")
              md_pdbref = cleaned_data.get("md_pdbref")
              md_2d = cleaned_data.get("md_2d")
-              
+#---v
+             if (md_seq == 'TDELLERLRQLFEELHERGTEIVVEVHINGERDEIRVRNISKEELKKLLERIREKIEREGSSEVEVNVHSGGQTWTFNEK'):
+               reopn = open('files/N1008_AmbiR-trunc.txt', 'r')
+               file3 = File(reopn)
+             else:
+               file3 = cleaned_data.get("file3")
+             unres_ff = cleaned_data.get("unres_ff")
+             use_nmr = cleaned_data.get("use_nmr")
+             nmr_scal = cleaned_data.get("nmr_scal")
+                    nmr_fordepth = cleaned_data.get("nmr_fordepth")
+             nmr_slope = cleaned_data.get("nmr_slope")
+             if (use_nmr and file3):
+               msg=nmr_bad_cols(file3)
+               if msg != '':
+                 self.add_error('file3',msg)
+             else:
+               if (use_nmr and not file3):
+                 self.add_error('file3','"Use NMR restarints" and "Upload a NMR restr. file" must be used together')
+
+             if (use_nmr and (unres_ff != 'NEWCT-9P')):
+               self.add_error('unres_ff','"Use NMR restarints" requires NEWCT-9P force field')
+
+#---^
              if md_start == 'pdbstart' and not (file1 or pdbid):
                 msg = 'pdbstart with no PDB file or code'
                 self.add_error('file1', msg)
@@ -671,5 +780,3 @@ class TaskForm_list(forms.Form):
         self.fields['temperatures'] = MultiExampleField(self.count)
         self.fields['multiplexing'] = MultiExampleField(self.count)        
      
-
-     
\ No newline at end of file

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index e2f0829..c6ab414 100644 (file)
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -155,6 +155,10 @@ CUTOFF=7.00000 WCORR4=0.00000"""
           if instance.md_pdbref:
              control_line = control_line+'pdbref '
              
+#---v
+          if instance.use_nmr:
+            control_line = control_line+' constr_dist=12 '
+#---^
           if instance.unres_ff =='NEWCT-9P':
             control_line = control_line+'tormode=2 cart'
             
@@ -190,6 +194,10 @@ CUTOFF=7.00000 WCORR4=0.00000"""
              
           if instance.unres_ff =='NEWCT-9P':
             control_line = control_line+'tormode=2 cart'
+#---v
+         if instance.use_nmr:
+           control_line = control_line+' constr_dist=12 '
+#---^
           
           cntrl_saxs=''
           if instance.saxs_data != '':
@@ -307,6 +315,22 @@ CUTOFF=7.00000 WCORR4=0.00000"""
             f.write(seq_2d_write_50(seq_2d_xx(instance.md_2d,seq)))
            else:
             f.write(seq_2d_write(seq_2d_xx(instance.md_2d,seq)))
+#---v
+          if instance.use_nmr:
+            f.write('ndist='+repr(instance.linijek_nmr)+' restr_type=12 scal_peak=')
+            f.write(repr(instance.nmr_scal)+' fordepth_peak='+repr(instance.nmr_fordepth))
+            f.write(' slope_peak='+repr(instance.nmr_slope)+'\n')
+            if (instance.myfile3=='files/N1008_AmbiR-trunc.txt'):
+              fnmr = open(instance.jobdirname+'/../files/N1008_AmbiR-trunc.txt', 'r')
+              for linmr in fnmr:
+                   f.write(linmr)
+              fnmr.close()
+            else:
+              fnmr = open(instance.jobdirname+'/plik3.nmr', 'r')
+              for linmr in fnmr:
+                  f.write(linmr)
+              fnmr.close()
+#---^
 
 
        if instance.type == 'remd' and instance.md_start != 'pdbstart':
@@ -324,6 +348,22 @@ CUTOFF=7.00000 WCORR4=0.00000"""
             f.write(seq_2d_write_50(seq_2d_xx(instance.md_2d,seq)))
            else:
             f.write(seq_2d_write(seq_2d_xx(instance.md_2d,seq)))
+#---v
+          if instance.use_nmr:
+            f.write('ndist='+repr(instance.linijek_nmr)+' restr_type=12 scal_peak=')
+            f.write(repr(instance.nmr_scal)+' fordepth_peak='+repr(instance.nmr_fordepth))
+            f.write(' slope_peak='+repr(instance.nmr_slope)+'\n')
+            if (instance.myfile3=='files/N1008_AmbiR-trunc.txt'):
+              fnmr = open(instance.jobdirname+'/../files/N1008_AmbiR-trunc.txt', 'r')
+              for linmr in fnmr:
+                   f.write(linmr)
+              fnmr.close()
+            else:
+              fnmr = open(instance.jobdirname+'/plik3.nmr', 'r')
+              for linmr in fnmr:
+                   f.write(linmr)
+              fnmr.close()
+#---^
 
 
        if instance.saxs_data != '':
@@ -446,6 +486,10 @@ rm tmp_plik2.pdb act.rebuilt.pdb\n""")
               isampl=1
           else:
               isampl=int(instance.md_nstep/instance.md_ntwx*nreplicas/8000)
+#---v
+          if instance.use_nmr:
+               f.write('{:79}'.format('with_dist_constr constr_dist=12')+'&\n')
+#---^
           f.write('{:79}'.format(' isampl='+str(isampl))+'&\n')
           if instance.md_pdbref:
             f.write('{:79}'.format('SEED='+str(instance.md_seed)+
@@ -468,6 +512,23 @@ rm tmp_plik2.pdb act.rebuilt.pdb\n""")
 
           f.write(write_ssbond(instance.ssbond))
 
+#---v
+          if instance.use_nmr:
+            f.write('ndist='+repr(instance.linijek_nmr)+' restr_type=12 scal_peak=')
+            f.write(repr(instance.nmr_scal)+' fordepth_peak='+repr(instance.nmr_fordepth))
+            f.write(' slope_peak='+repr(instance.nmr_slope)+'\n')
+            if (instance.myfile3=='files/N1008_AmbiR-trunc.txt'):
+              fnmr = open(instance.jobdirname+'/../files/N1008_AmbiR-trunc.txt', 'r')
+              for linmr in fnmr:
+                   f.write(linmr)
+              fnmr.close()
+            else:
+              fnmr = open(instance.jobdirname+'/plik3.nmr', 'r')
+              for linmr in fnmr:
+                   f.write(linmr)
+              fnmr.close()
+#---^
+
           if instance.type == 'dock':
             f.write('HOMOL_DIST=0.1    HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0  &\n')
             f.write('READ2SIGMA \n')
@@ -528,6 +589,10 @@ rm tmp_plik2.pdb act.rebuilt.pdb\n""")
              +' nclust='+str(instance.remd_cluster_n))+'&\n')
           if instance.md_2d != '':
                f.write('{:79}'.format(' WITH_DIHED_CONSTR')+'&\n')
+#---v
+         if instance.use_nmr:
+            f.write('{:79}'.format('constr_dist=12 ')+'&\n')
+#---^
           if instance.type == 'dock':
                f.write('{:79}'.format(' CONSTR_HOMOL=24')+'&\n')
           if instance.unres_ff =='NEWCT-9P':
@@ -538,6 +603,24 @@ rm tmp_plik2.pdb act.rebuilt.pdb\n""")
           for i in range(0,len(seq),80):
              f.write(seq[i:i+80]+'\n')
           f.write(write_ssbond(instance.ssbond))
+
+#---v
+          if instance.use_nmr:
+            f.write('ndist='+repr(instance.linijek_nmr)+' restr_type=12 scal_peak=')
+            f.write(repr(instance.nmr_scal)+' fordepth_peak='+repr(instance.nmr_fordepth))
+            f.write(' slope_peak='+repr(instance.nmr_slope)+'\n')
+            if (instance.myfile3=='files/N1008_AmbiR-trunc.txt'):
+              fnmr = open(instance.jobdirname+'/../files/N1008_AmbiR-trunc.txt', 'r')
+              for linmr in fnmr:
+                   f.write(linmr)
+              fnmr.close()
+            else:
+              fnmr = open(instance.jobdirname+'/plik3.nmr', 'r')
+              for linmr in fnmr:
+                   f.write(linmr)
+              fnmr.close()
+#---^
+
           if instance.type == 'dock':
             f.write('HOMOL_DIST=0.1    HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0  &\n')
             f.write('READ2SIGMA \n')
@@ -619,4 +702,4 @@ def delete_on_task_del(sender, instance, **kwargs):
            logger.warning("QDEL \"%s\" " % output)
          shutil.rmtree(instance.jobdirname)
          logger.warning("Dir \"%s\" has been rm." % instance.jobdirname)         
-         
\ No newline at end of file
+         

diff --git a/django_simple/todo/models.py b/django_simple/todo/models.py
index c235012..2ff42b0 100644 (file)
--- a/django_simple/todo/models.py
+++ b/django_simple/todo/models.py
@@ -21,6 +21,9 @@ def user_directory_path2(instance, filename):
     # file will be uploaded to MEDIA_ROOT/<jobdirname>/plik2.pdb
     return '{0}/{1}'.format(instance.jobdirname, 'plik2.pdb')
 
+def user_directory_path3(instance, filename):
+    # file will be uploaded to MEDIA_ROOT/<jobdirname>/plik3.nmr
+    return '{0}/{1}'.format(instance.jobdirname, 'plik3.nmr')
 
 # Create your models here.
 class Task(models.Model):
@@ -98,6 +101,14 @@ class Task(models.Model):
     pdbcode2 = models.CharField(max_length=6,default='')
     dock_peptide = models.BooleanField(default=False)
     md_seq2 = models.TextField(max_length=2000,default='')
+
+#nmr
+    use_nmr = models.BooleanField(default=False)
+    myfile3 = models.FileField(default='',upload_to=user_directory_path3)
+    nmr_scal = models.FloatField(default=20.0)
+    nmr_fordepth = models.FloatField(default=0.5)
+    nmr_slope = models.FloatField(default=0.05)
+    linijek_nmr=models.IntegerField(default=0)
     
 # system    
     ready = models.BooleanField(default=False)

diff --git a/django_simple/todo/templates/details.html b/django_simple/todo/templates/details.html
index c6bfd20..5ca3187 100644 (file)
--- a/django_simple/todo/templates/details.html
+++ b/django_simple/todo/templates/details.html
@@ -245,6 +245,14 @@ Created {{ task.created_date  }}
                            <div class="col-md-6"> starting </div>
                            <div class="col-md-6">{{ task.md_start}}</div>
                        </li>           
+<!--  -->
+                       {% if task.type == "remd" %}
+                       <li class="list-group-item task-item">
+                           <div class="col-md-6"> input pdb3 </div>
+                           <div class="col-md-6">{{ task.myfile3 }}</div>
+                       </li>           
+                        {% endif %}  
+<!--  -->
                        
                        <li class="list-group-item task-item">
                            <div class="col-md-6"> input pdb </div>
@@ -672,6 +680,32 @@ Created {{ task.created_date  }}
                href="/myfiles/download-file/{{task.jobdirname}}/{{MODELi}}">Download</a>               
                </div>
                         </li>
+<!-- NMR vv -->
+               {% if task.use_nmr %}
+               <li class="list-group-item task-item">
+               <div class="col-md-4">
+               <button onclick="plusDivs(-1)">&#10094;</button> 
+               </div>
+               <div class="col-md-6">
+               select model
+               </div>
+               <div class="col-md-2">
+               <button onclick="plusDivs(1)">&#10095;</button>
+               </div>
+               </li>           
+              <li class="list-group-item task-item">
+              <div class="col-md-10"> 
+
+               {% with temper=task.remd_cluter_temp|add:"0" %}
+               NMR contacts of best NMR fitted family representative model
+               (clustered in {{temper}}K). Model number {{iii}}:
+               <center><img 
+               src="/myfiles/download-file/{{task.jobdirname}}/file_wham_T{{temper}}K_000{{iii}}.png"
+              width="500"></center> </div>
+               </li>
+               {% endwith %}
+               {% endif %}
+<!-- NMR ^^ -->
                        </div>
                {% endwith %}
                {% endwith %}   

diff --git a/django_simple/todo/templates/details1.html b/django_simple/todo/templates/details1.html
index be13e07..8494d96 100644 (file)
--- a/django_simple/todo/templates/details1.html
+++ b/django_simple/todo/templates/details1.html
@@ -149,6 +149,13 @@ Created {{ task.created_date  }}
                            <div class="col-md-6">{{ task.md_start}}</div>
                        </li>           
                        
+<!-- -->
+                       <li class="list-group-item task-item">
+                           <div class="col-md-6"> input pdb3 </div>
+                           <div class="col-md-6">{{ task.myfile3 }}</div>
+                       </li>           
+<!-- -->
+                       
                        <li class="list-group-item task-item">
                            <div class="col-md-6"> input pdb </div>
                            <div class="col-md-6">{{ task.myfile1 }}</div>
@@ -236,6 +243,13 @@ Created {{ task.created_date  }}
                            <div class="col-md-6"> starting </div>
                            <div class="col-md-6">{{ task.md_start}}</div>
                        </li>           
+<!-- -->
+                       {% if task.type == "remd" %}
+                       <li class="list-group-item task-item">
+                           <div class="col-md-6"> input pdb3 </div>
+                           <div class="col-md-6">{{ task.myfile3 }}</div>
+                       </li>           
+<!-- -->
                        
                        <li class="list-group-item task-item">
                            <div class="col-md-6"> input pdb </div>

diff --git a/django_simple/todo/templates/edit.html b/django_simple/todo/templates/edit.html
index 9e7ce80..d9128a0 100644 (file)
--- a/django_simple/todo/templates/edit.html
+++ b/django_simple/todo/templates/edit.html
@@ -73,7 +73,6 @@
  </form>
 
 
-
 {% endif %}
 <br />
 <hr style="clear:both;"/>
@@ -91,7 +90,13 @@ Calculation type {{ p_type }}
                </table>
                <button type="submit" class="save btn btn-default">Save & submit</button>
                <button type="submit" value="example" name="_example" class="save btn btn-default">Load example data</button>           
+               {% if p_type == "molecular dynamics - advanced options" %}
+               <button type="submit" value="example_nmr"
+               name="_example_nmr" class="save btn btn-default">Load NMR restr. example</button>               
+               {% endif %}
                {% if p_type == "replica exchange molecular dynamics - advanced options" %}
+               <button type="submit" value="example_nmr"
+               name="_example_nmr" class="save btn btn-default">Load NMR restr. example</button>               
                <button type="submit" value="example_saxs"
                name="_example_saxs" class="save btn btn-default">Load SAXS 1 example</button>          
                <button type="submit" value="example_saxs1"

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 1b3523c..b44ecd8 100644 (file)
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -5,6 +5,9 @@ from .forms import *
 from .models import Task
 import datetime
 import os
+#---
+from django.core.files import File
+#---
 import subprocess
 import json
 from lazysignup.decorators import allow_lazy_user
@@ -182,6 +185,13 @@ def from_pdb(file):
 
     return seq,json.dumps(ssbond)
 
+#---
+def from_nmr(file):
+    linijek_nmr=0
+    for line in file:
+      linijek_nmr += 1
+    return(linijek_nmr)
+#---
 
 @login_required
 def index(request):
@@ -374,6 +384,12 @@ def add_md_a(request,task_id):
         data= {'name':task.name,'pdbid':'1L2Y','md_start':'extconf',
          'md_pdbref':True,'md_mdpdb':True,'md_seed':-39912345}
         form = TaskForm_md_a(initial=data)     
+     elif '_example_nmr' in request.POST:
+        data= {'name':task.name,'file1':'files/6msp-from-THR.pdb','md_pdbref':True,
+         'md_nstep':20000,'md_lang':'berendsen','unres_ff':'NEWCT-9P','md_seed':-19712641,
+         'boxx':1000,'boxy':1000,'boxz':1000,'use_nmr':True,'file3':'files/N1008_AmbiR-trunc.txt',
+         'md_seq':'TDELLERLRQLFEELHERGTEIVVEVHINGERDEIRVRNISKEELKKLLERIREKIEREGSSEVEVNVHSGGQTWTFNEK'}
+        form = TaskForm_md_a(initial=data)
      else:
         form = TaskForm_md_a(request.POST,request.FILES)
         if form.is_valid():
@@ -384,12 +400,24 @@ def add_md_a(request,task_id):
              suffix = datetime.datetime.now().strftime("%y%m%d_%H%M%S")
              task.jobdirname = "_".join([basename, suffix])
 
+#---v
+             seq_chk=form.cleaned_data["md_seq"]
+#---^
              pdbid=form.cleaned_data["pdbid"]
              if pdbid:
               task.myfile1=load_pdbid(pdbid,task.jobdirname)
               task.pdbcode=pdbid
              else:
-              task.myfile1=form.cleaned_data["file1"]
+#---v
+#zastapione linijkami ponizej              task.myfile1=form.cleaned_data["file1"]
+              if (seq_chk == 'TDELLERLRQLFEELHERGTEIVVEVHINGERDEIRVRNISKEELKKLLERIREKIEREGSSEVEVNVHSGGQTWTFNEK' and not form.cleaned_data["file1"]):
+                reopn1 = open('files/6msp-from-THR.pdb', 'r')
+                task.myfile1 = File(reopn1)
+#                task.myfile1.name='files/6msp-from-THR.pdb'
+                task.save()
+              else:
+                task.myfile1 = form.cleaned_data["file1"]
+#---^
              task.md_start=form.cleaned_data["md_start"]
              task.md_pdbref=form.cleaned_data["md_pdbref"]             
 
@@ -407,6 +435,32 @@ def add_md_a(request,task_id):
              if task.md_start != "pdbstart":
                 task.ssbond=''
 
+#---v
+             task.use_nmr=form.cleaned_data["use_nmr"]
+             task.nmr_fordepth=form.cleaned_data["nmr_fordepth"]
+             task.nmr_slope=form.cleaned_data["nmr_slope"]
+             task.nmr_scal=form.cleaned_data["nmr_scal"]
+             if (task.use_nmr):
+               if (seq_chk == 'TDELLERLRQLFEELHERGTEIVVEVHINGERDEIRVRNISKEELKKLLERIREKIEREGSSEVEVNVHSGGQTWTFNEK' and not form.cleaned_data["file3"]):
+                 reopn = open('files/N1008_AmbiR-trunc.txt', 'r')
+                 task.myfile3 = File(reopn)
+#                 task.myfile3.name='files/N1008_AmbiR-trunc.txt'
+                 task.linijek_nmr=from_nmr(task.myfile3)
+                 task.save()
+               else:
+                 task.myfile3 = form.cleaned_data["file3"]
+                 task.linijek_nmr=from_nmr(form.cleaned_data["file3"])
+ 
+
+             if (seq_chk == 'TDELLERLRQLFEELHERGTEIVVEVHINGERDEIRVRNISKEELKKLLERIREKIEREGSSEVEVNVHSGGQTWTFNEK' and not form.cleaned_data["file1"]):
+               reopn1 = open('files/6msp-from-THR.pdb', 'r')
+               task.myfile1 = File(reopn1)
+#               task.myfile1.name='files/6msp-from-THR.pdb'
+               task.save()
+             else:
+               task.myfile1 = form.cleaned_data["file1"]
+#---^
+
              task.md_seed=form.cleaned_data["md_seed"]
 
              task.md_temp=form.cleaned_data["md_temp"]
@@ -518,6 +572,14 @@ def add_remd_a(request,task_id):
         form = TaskForm_remd_a(initial=data)    
         task.example='casp12'
         task.save() 
+     elif '_example_nmr' in request.POST:
+        data= {'name':task.name,'file1':'files/6msp-from-THR.pdb','md_pdbref':True,
+         'md_nstep':200000,'md_lang':'berendsen','unres_ff':'NEWCT-9P','md_seed':-39712241,
+         'remd_nrep':4,'boxx':1000,'boxy':1000,'boxz':1000,'use_nmr':True,'file3':'files/N1008_AmbiR-trunc.txt',
+         'remd_cluter_temp':290,'md_seq':'TDELLERLRQLFEELHERGTEIVVEVHINGERDEIRVRNISKEELKKLLERIREKIEREGSSEVEVNVHSGGQTWTFNEK'}
+        form = TaskForm_remd_a(initial=data)    
+        task.example='nmr'
+        task.save() 
      elif '_example_saxs' in request.POST:
         data= {'name':task.name,'pdbid':'5UJQ','md_pdbref':True,
          'md_nstep':200000,'md_lang':'langevin','unres_ff':'FF2','md_seed':-39912345,
@@ -678,11 +740,23 @@ def add_remd_a(request,task_id):
              task.jobdirname = "_".join([basename, suffix])
 
              pdbid=form.cleaned_data["pdbid"]
+#---v
+             seq_chk=form.cleaned_data["md_seq"]
+#---^
              if pdbid:
               task.myfile1=load_pdbid(pdbid,task.jobdirname)
               task.pdbcode=pdbid
              else:
-              task.myfile1=form.cleaned_data["file1"]
+#---v
+#zastapione linijkami ponizej              task.myfile1=form.cleaned_data["file1"]
+               if (seq_chk == 'TDELLERLRQLFEELHERGTEIVVEVHINGERDEIRVRNISKEELKKLLERIREKIEREGSSEVEVNVHSGGQTWTFNEK' and not form.cleaned_data["file1"]):
+                 reopn1 = open('files/6msp-from-THR.pdb', 'r')
+                 task.myfile1 = File(reopn1)
+#                 task.myfile1.name='files/6msp-from-THR.pdb'
+                 task.save()
+               else:
+                 task.myfile1 = form.cleaned_data["file1"]
+#---^
              task.md_start=form.cleaned_data["md_start"]  
              task.md_pdbref=form.cleaned_data["md_pdbref"]                        
 
@@ -700,6 +774,31 @@ def add_remd_a(request,task_id):
              if task.md_start != "pdbstart":
                 task.ssbond=''
 
+#---v
+             task.use_nmr=form.cleaned_data["use_nmr"]
+             task.nmr_fordepth=form.cleaned_data["nmr_fordepth"]
+             task.nmr_slope=form.cleaned_data["nmr_slope"]
+             task.nmr_scal=form.cleaned_data["nmr_scal"]
+             if (task.use_nmr):
+               if (seq_chk == 'TDELLERLRQLFEELHERGTEIVVEVHINGERDEIRVRNISKEELKKLLERIREKIEREGSSEVEVNVHSGGQTWTFNEK' and not form.cleaned_data["file3"]):
+                 reopn = open('files/N1008_AmbiR-trunc.txt', 'r')
+                 task.myfile3 = File(reopn)
+#                 task.myfile3.name='files/N1008_AmbiR-trunc.txt'
+                 task.linijek_nmr=from_nmr(task.myfile3)
+                 task.save()
+               else:
+                 task.myfile3 = form.cleaned_data["file3"]
+                 task.linijek_nmr=from_nmr(form.cleaned_data["file3"])
+ 
+
+             if (seq_chk == 'TDELLERLRQLFEELHERGTEIVVEVHINGERDEIRVRNISKEELKKLLERIREKIEREGSSEVEVNVHSGGQTWTFNEK' and not form.cleaned_data["file1"]):
+               reopn1 = open('files/6msp-from-THR.pdb', 'r')
+               task.myfile1 = File(reopn1)
+#               task.myfile1.name='files/6msp-from-THR.pdb'
+               task.save()
+             else:
+               task.myfile1 = form.cleaned_data["file1"]
+#---^
              task.md_seed=form.cleaned_data["md_seed"]
              task.md_nstep=form.cleaned_data["md_nstep"]
              task.md_total_steps=task.md_nstep
@@ -969,6 +1068,12 @@ def addmlist(request,task_id):
         'temperatures':
         '["270", "280", "290", "300", "310", "320", "330", "345"]'
         }
+      elif  task.example == 'nmr':
+        data= {'name':task.name,'nrep':task.remd_nrep,'multiplexing':
+        '["2", "2", "2", "2"]',
+        'temperatures':
+        '["280", "290", "300", "310"]'
+        }
       elif task.unres_ff == 'FF2' and task.type=="dock":
         data= {'name':task.name,'nrep':task.remd_nrep,'multiplexing':
         '["3", "3", "3", "3", "3", "3", "3", "3"]',

diff --git a/files/6msp-from-THR.pdb b/files/6msp-from-THR.pdb
new file mode 100644 (file)
index 0000000..de5b1dc
--- /dev/null
+++ b/files/6msp-from-THR.pdb
@@ -0,0 +1,1344 @@
+ATOM    287  N   THR A  18      15.201  -1.258   2.522  1.00 22.20           N  
+ATOM    288  CA  THR A  18      14.254  -1.660   1.471  1.00 34.20           C  
+ATOM    289  C   THR A  18      13.406  -0.442   1.056  1.00 33.24           C  
+ATOM    290  O   THR A  18      13.042  -0.292  -0.121  1.00  3.00           O  
+ATOM    291  CB  THR A  18      13.324  -2.800   2.000  1.00 45.22           C  
+ATOM    292  OG1 THR A  18      14.124  -3.949   2.335  1.00 21.53           O  
+ATOM    293  CG2 THR A  18      12.230  -3.199   0.990  1.00 21.12           C  
+ATOM    294  H   THR A  18      14.942  -1.414   3.449  1.00  4.15           H  
+ATOM    295  HA  THR A  18      14.814  -2.031   0.614  1.00 30.22           H  
+ATOM    296  HB  THR A  18      12.843  -2.453   2.911  1.00 45.45           H  
+ATOM    297  HG1 THR A  18      14.458  -3.859   3.234  1.00 73.14           H  
+ATOM    298 HG21 THR A  18      11.633  -2.331   0.738  1.00 22.54           H  
+ATOM    299 HG22 THR A  18      11.588  -3.956   1.423  1.00 24.12           H  
+ATOM    300 HG23 THR A  18      12.687  -3.591   0.092  1.00 23.41           H  
+ATOM    301  N   ASP A  19      13.096   0.406   2.065  1.00 25.45           N  
+ATOM    302  CA  ASP A  19      12.307   1.634   1.897  1.00 11.04           C  
+ATOM    303  C   ASP A  19      12.975   2.588   0.891  1.00 53.53           C  
+ATOM    304  O   ASP A  19      13.885   3.363   1.221  1.00 12.45           O  
+ATOM    305  CB  ASP A  19      12.075   2.310   3.268  1.00  3.21           C  
+ATOM    306  CG  ASP A  19      11.397   3.681   3.178  1.00  0.03           C  
+ATOM    307  OD1 ASP A  19      10.180   3.728   2.907  1.00 63.34           O  
+ATOM    308  OD2 ASP A  19      12.084   4.703   3.380  1.00 72.44           O  
+ATOM    309  H   ASP A  19      13.412   0.184   2.965  1.00  2.41           H  
+ATOM    310  HA  ASP A  19      11.338   1.336   1.503  1.00 23.30           H  
+ATOM    311  HB2 ASP A  19      11.450   1.660   3.881  1.00 20.12           H  
+ATOM    312  HB3 ASP A  19      13.035   2.416   3.768  1.00 11.54           H  
+ATOM    313  N   GLU A  20      12.537   2.437  -0.356  1.00 22.13           N  
+ATOM    314  CA  GLU A  20      12.994   3.213  -1.497  1.00 34.31           C  
+ATOM    315  C   GLU A  20      11.787   3.379  -2.417  1.00 32.50           C  
+ATOM    316  O   GLU A  20      11.264   4.484  -2.597  1.00 51.32           O  
+ATOM    317  CB  GLU A  20      14.170   2.472  -2.211  1.00  3.44           C  
+ATOM    318  CG  GLU A  20      14.912   3.311  -3.268  1.00 12.33           C  
+ATOM    319  CD  GLU A  20      15.582   4.553  -2.658  1.00 72.14           C  
+ATOM    320  OE1 GLU A  20      15.058   5.678  -2.818  1.00 12.11           O  
+ATOM    321  OE2 GLU A  20      16.620   4.403  -1.977  1.00  1.40           O  
+ATOM    322  H   GLU A  20      11.871   1.740  -0.518  1.00  0.44           H  
+ATOM    323  HA  GLU A  20      13.324   4.189  -1.152  1.00  1.12           H  
+ATOM    324  HB2 GLU A  20      14.891   2.162  -1.460  1.00 32.24           H  
+ATOM    325  HB3 GLU A  20      13.782   1.577  -2.695  1.00 32.41           H  
+ATOM    326  HG2 GLU A  20      15.675   2.695  -3.737  1.00 64.04           H  
+ATOM    327  HG3 GLU A  20      14.200   3.623  -4.029  1.00 44.25           H  
+ATOM    328  N   LEU A  21      11.323   2.233  -2.944  1.00 73.32           N  
+ATOM    329  CA  LEU A  21      10.034   2.131  -3.649  1.00 70.32           C  
+ATOM    330  C   LEU A  21       8.870   2.199  -2.642  1.00 43.23           C  
+ATOM    331  O   LEU A  21       7.756   2.564  -3.008  1.00 71.13           O  
+ATOM    332  CB  LEU A  21       9.939   0.827  -4.513  1.00 10.54           C  
+ATOM    333  CG  LEU A  21       9.808  -0.563  -3.767  1.00 65.11           C  
+ATOM    334  CD1 LEU A  21       9.481  -1.702  -4.761  1.00 34.30           C  
+ATOM    335  CD2 LEU A  21      11.079  -0.921  -2.946  1.00 71.24           C  
+ATOM    336  H   LEU A  21      11.879   1.432  -2.875  1.00 71.53           H  
+ATOM    337  HA  LEU A  21       9.961   2.993  -4.314  1.00 14.21           H  
+ATOM    338  HB2 LEU A  21       9.078   0.936  -5.165  1.00 74.23           H  
+ATOM    339  HB3 LEU A  21      10.822   0.790  -5.144  1.00 23.02           H  
+ATOM    340  HG  LEU A  21       8.979  -0.507  -3.072  1.00 14.01           H  
+ATOM    341 HD11 LEU A  21      10.280  -1.800  -5.487  1.00  1.31           H  
+ATOM    342 HD12 LEU A  21       8.557  -1.480  -5.277  1.00  3.40           H  
+ATOM    343 HD13 LEU A  21       9.370  -2.634  -4.224  1.00 33.12           H  
+ATOM    344 HD21 LEU A  21      10.937  -1.867  -2.437  1.00 71.23           H  
+ATOM    345 HD22 LEU A  21      11.264  -0.149  -2.210  1.00  0.13           H  
+ATOM    346 HD23 LEU A  21      11.934  -0.994  -3.607  1.00 14.54           H  
+ATOM    347  N   LEU A  22       9.153   1.840  -1.371  1.00 31.25           N  
+ATOM    348  CA  LEU A  22       8.162   1.873  -0.281  1.00 31.45           C  
+ATOM    349  C   LEU A  22       7.779   3.321   0.083  1.00 34.32           C  
+ATOM    350  O   LEU A  22       6.595   3.608   0.302  1.00 54.23           O  
+ATOM    351  CB  LEU A  22       8.687   1.141   0.976  1.00 20.03           C  
+ATOM    352  CG  LEU A  22       9.014  -0.375   0.829  1.00 71.41           C  
+ATOM    353  CD1 LEU A  22       9.504  -0.966   2.170  1.00 45.41           C  
+ATOM    354  CD2 LEU A  22       7.804  -1.168   0.279  1.00  4.04           C  
+ATOM    355  H   LEU A  22      10.060   1.539  -1.165  1.00 34.23           H  
+ATOM    356  HA  LEU A  22       7.274   1.352  -0.635  1.00  1.12           H  
+ATOM    357  HB2 LEU A  22       9.590   1.648   1.304  1.00 41.52           H  
+ATOM    358  HB3 LEU A  22       7.942   1.246   1.761  1.00 52.15           H  
+ATOM    359  HG  LEU A  22       9.826  -0.488   0.120  1.00 73.14           H  
+ATOM    360 HD11 LEU A  22      10.388  -0.433   2.498  1.00 72.45           H  
+ATOM    361 HD12 LEU A  22       9.755  -2.010   2.036  1.00 73.13           H  
+ATOM    362 HD13 LEU A  22       8.731  -0.876   2.921  1.00 64.52           H  
+ATOM    363 HD21 LEU A  22       7.523  -0.775  -0.690  1.00 22.45           H  
+ATOM    364 HD22 LEU A  22       6.962  -1.083   0.957  1.00 12.02           H  
+ATOM    365 HD23 LEU A  22       8.071  -2.211   0.172  1.00 33.12           H  
+ATOM    366  N   GLU A  23       8.786   4.228   0.158  1.00 33.32           N  
+ATOM    367  CA  GLU A  23       8.540   5.668   0.396  1.00 23.22           C  
+ATOM    368  C   GLU A  23       7.697   6.256  -0.747  1.00 12.54           C  
+ATOM    369  O   GLU A  23       6.817   7.085  -0.506  1.00  4.41           O  
+ATOM    370  CB  GLU A  23       9.859   6.473   0.548  1.00 60.41           C  
+ATOM    371  CG  GLU A  23       9.624   7.970   0.893  1.00 70.50           C  
+ATOM    372  CD  GLU A  23      10.905   8.814   0.919  1.00 71.41           C  
+ATOM    373  OE1 GLU A  23      11.590   8.831   1.957  1.00 21.33           O  
+ATOM    374  OE2 GLU A  23      11.227   9.472  -0.097  1.00 53.33           O  
+ATOM    375  H   GLU A  23       9.708   3.917   0.070  1.00 64.33           H  
+ATOM    376  HA  GLU A  23       7.975   5.749   1.321  1.00  1.40           H  
+ATOM    377  HB2 GLU A  23      10.453   6.022   1.339  1.00 75.35           H  
+ATOM    378  HB3 GLU A  23      10.418   6.414  -0.380  1.00 43.43           H  
+ATOM    379  HG2 GLU A  23       8.944   8.392   0.157  1.00 30.30           H  
+ATOM    380  HG3 GLU A  23       9.147   8.030   1.868  1.00  2.14           H  
+ATOM    381  N   ARG A  24       7.971   5.789  -1.986  1.00 42.53           N  
+ATOM    382  CA  ARG A  24       7.193   6.150  -3.187  1.00 33.52           C  
+ATOM    383  C   ARG A  24       5.712   5.731  -3.042  1.00 74.43           C  
+ATOM    384  O   ARG A  24       4.817   6.381  -3.601  1.00  0.41           O  
+ATOM    385  CB  ARG A  24       7.820   5.492  -4.449  1.00 34.14           C  
+ATOM    386  CG  ARG A  24       9.199   6.055  -4.859  1.00 24.43           C  
+ATOM    387  CD  ARG A  24       9.117   7.522  -5.329  1.00  2.55           C  
+ATOM    388  NE  ARG A  24       8.093   7.715  -6.382  1.00 51.02           N  
+ATOM    389  CZ  ARG A  24       8.304   7.642  -7.709  1.00 24.33           C  
+ATOM    390  NH1 ARG A  24       9.505   7.378  -8.199  1.00 15.23           N  
+ATOM    391  NH2 ARG A  24       7.293   7.818  -8.541  1.00 54.44           N  
+ATOM    392  H   ARG A  24       8.726   5.173  -2.090  1.00 74.42           H  
+ATOM    393  HA  ARG A  24       7.239   7.230  -3.295  1.00 24.10           H  
+ATOM    394  HB2 ARG A  24       7.938   4.430  -4.262  1.00  2.31           H  
+ATOM    395  HB3 ARG A  24       7.143   5.617  -5.290  1.00 22.43           H  
+ATOM    396  HG2 ARG A  24       9.873   5.996  -4.008  1.00 61.43           H  
+ATOM    397  HG3 ARG A  24       9.598   5.449  -5.667  1.00 71.42           H  
+ATOM    398  HD2 ARG A  24       8.860   8.147  -4.483  1.00 42.25           H  
+ATOM    399  HD3 ARG A  24      10.085   7.825  -5.710  1.00 40.32           H  
+ATOM    400  HE  ARG A  24       7.186   7.922  -6.072  1.00 70.15           H  
+ATOM    401 HH11 ARG A  24      10.282   7.231  -7.583  1.00 40.52           H  
+ATOM    402 HH12 ARG A  24       9.646   7.325  -9.189  1.00 11.15           H  
+ATOM    403 HH21 ARG A  24       6.372   8.006  -8.185  1.00 70.32           H  
+ATOM    404 HH22 ARG A  24       7.439   7.762  -9.533  1.00 41.24           H  
+ATOM    405  N   LEU A  25       5.464   4.639  -2.279  1.00 32.13           N  
+ATOM    406  CA  LEU A  25       4.101   4.169  -1.977  1.00 45.23           C  
+ATOM    407  C   LEU A  25       3.479   5.056  -0.884  1.00 14.41           C  
+ATOM    408  O   LEU A  25       2.277   5.332  -0.922  1.00 31.04           O  
+ATOM    409  CB  LEU A  25       4.111   2.671  -1.551  1.00 44.44           C  
+ATOM    410  CG  LEU A  25       4.679   1.676  -2.611  1.00 14.50           C  
+ATOM    411  CD1 LEU A  25       4.786   0.246  -2.047  1.00 33.05           C  
+ATOM    412  CD2 LEU A  25       3.849   1.706  -3.918  1.00 64.24           C  
+ATOM    413  H   LEU A  25       6.224   4.150  -1.887  1.00 35.12           H  
+ATOM    414  HA  LEU A  25       3.506   4.267  -2.884  1.00 13.13           H  
+ATOM    415  HB2 LEU A  25       4.707   2.579  -0.645  1.00 71.24           H  
+ATOM    416  HB3 LEU A  25       3.092   2.371  -1.316  1.00 11.35           H  
+ATOM    417  HG  LEU A  25       5.685   1.984  -2.864  1.00 61.55           H  
+ATOM    418 HD11 LEU A  25       5.232  -0.405  -2.785  1.00  3.23           H  
+ATOM    419 HD12 LEU A  25       3.801  -0.124  -1.789  1.00 14.11           H  
+ATOM    420 HD13 LEU A  25       5.406   0.256  -1.160  1.00 12.11           H  
+ATOM    421 HD21 LEU A  25       4.282   1.025  -4.640  1.00 62.13           H  
+ATOM    422 HD22 LEU A  25       3.857   2.705  -4.331  1.00 34.12           H  
+ATOM    423 HD23 LEU A  25       2.824   1.411  -3.717  1.00 53.02           H  
+ATOM    424  N   ARG A  26       4.322   5.526   0.079  1.00 64.02           N  
+ATOM    425  CA  ARG A  26       3.868   6.420   1.163  1.00 22.23           C  
+ATOM    426  C   ARG A  26       3.529   7.810   0.621  1.00 55.34           C  
+ATOM    427  O   ARG A  26       2.763   8.532   1.242  1.00 42.42           O  
+ATOM    428  CB  ARG A  26       4.902   6.559   2.315  1.00 43.13           C  
+ATOM    429  CG  ARG A  26       4.273   7.099   3.633  1.00 41.54           C  
+ATOM    430  CD  ARG A  26       5.229   7.113   4.829  1.00  2.54           C  
+ATOM    431  NE  ARG A  26       4.552   7.593   6.059  1.00 21.21           N  
+ATOM    432  CZ  ARG A  26       4.963   8.608   6.843  1.00 72.53           C  
+ATOM    433  NH1 ARG A  26       6.065   9.294   6.552  1.00 75.24           N  
+ATOM    434  NH2 ARG A  26       4.257   8.935   7.918  1.00  5.13           N  
+ATOM    435  H   ARG A  26       5.264   5.262   0.053  1.00 74.53           H  
+ATOM    436  HA  ARG A  26       2.959   5.984   1.572  1.00 43.54           H  
+ATOM    437  HB2 ARG A  26       5.333   5.590   2.510  1.00 24.23           H  
+ATOM    438  HB3 ARG A  26       5.697   7.231   2.012  1.00 12.14           H  
+ATOM    439  HG2 ARG A  26       3.929   8.112   3.463  1.00 51.14           H  
+ATOM    440  HG3 ARG A  26       3.418   6.478   3.882  1.00 61.03           H  
+ATOM    441  HD2 ARG A  26       5.590   6.106   4.999  1.00 64.41           H  
+ATOM    442  HD3 ARG A  26       6.071   7.760   4.604  1.00 32.33           H  
+ATOM    443  HE  ARG A  26       3.729   7.125   6.311  1.00 34.44           H  
+ATOM    444 HH11 ARG A  26       6.610   9.056   5.742  1.00  2.32           H  
+ATOM    445 HH12 ARG A  26       6.363  10.048   7.144  1.00 25.41           H  
+ATOM    446 HH21 ARG A  26       3.420   8.433   8.145  1.00 11.32           H  
+ATOM    447 HH22 ARG A  26       4.556   9.695   8.502  1.00  0.23           H  
+ATOM    448  N   GLN A  27       4.118   8.190  -0.531  1.00 22.40           N  
+ATOM    449  CA  GLN A  27       3.779   9.456  -1.199  1.00 43.41           C  
+ATOM    450  C   GLN A  27       2.302   9.434  -1.609  1.00 33.33           C  
+ATOM    451  O   GLN A  27       1.585  10.413  -1.402  1.00  1.22           O  
+ATOM    452  CB  GLN A  27       4.689   9.724  -2.431  1.00 73.53           C  
+ATOM    453  CG  GLN A  27       6.201   9.791  -2.127  1.00 65.44           C  
+ATOM    454  CD  GLN A  27       6.549  10.682  -0.924  1.00 12.34           C  
+ATOM    455  OE1 GLN A  27       6.747  11.893  -1.062  1.00 63.31           O  
+ATOM    456  NE2 GLN A  27       6.664  10.078   0.258  1.00 32.34           N  
+ATOM    457  H   GLN A  27       4.790   7.606  -0.934  1.00  3.32           H  
+ATOM    458  HA  GLN A  27       3.928  10.258  -0.475  1.00 71.31           H  
+ATOM    459  HB2 GLN A  27       4.530   8.933  -3.156  1.00  2.15           H  
+ATOM    460  HB3 GLN A  27       4.392  10.669  -2.885  1.00 13.04           H  
+ATOM    461  HG2 GLN A  27       6.558   8.789  -1.925  1.00 71.24           H  
+ATOM    462  HG3 GLN A  27       6.717  10.170  -3.003  1.00 53.32           H  
+ATOM    463 HE21 GLN A  27       6.529   9.105   0.298  1.00 22.43           H  
+ATOM    464 HE22 GLN A  27       6.874  10.625   1.044  1.00 61.22           H  
+ATOM    465  N   LEU A  28       1.861   8.277  -2.139  1.00 72.33           N  
+ATOM    466  CA  LEU A  28       0.468   8.061  -2.549  1.00 74.42           C  
+ATOM    467  C   LEU A  28      -0.454   7.925  -1.313  1.00 70.23           C  
+ATOM    468  O   LEU A  28      -1.565   8.441  -1.328  1.00  2.02           O  
+ATOM    469  CB  LEU A  28       0.359   6.814  -3.463  1.00 53.20           C  
+ATOM    470  CG  LEU A  28      -1.065   6.507  -4.048  1.00 22.35           C  
+ATOM    471  CD1 LEU A  28      -1.620   7.687  -4.874  1.00 32.23           C  
+ATOM    472  CD2 LEU A  28      -1.054   5.215  -4.879  1.00 15.31           C  
+ATOM    473  H   LEU A  28       2.497   7.544  -2.251  1.00 31.03           H  
+ATOM    474  HA  LEU A  28       0.157   8.934  -3.121  1.00 42.15           H  
+ATOM    475  HB2 LEU A  28       1.050   6.944  -4.292  1.00 74.24           H  
+ATOM    476  HB3 LEU A  28       0.685   5.951  -2.892  1.00 65.42           H  
+ATOM    477  HG  LEU A  28      -1.751   6.349  -3.224  1.00 41.12           H  
+ATOM    478 HD11 LEU A  28      -2.604   7.438  -5.252  1.00 53.31           H  
+ATOM    479 HD12 LEU A  28      -0.960   7.899  -5.708  1.00 72.52           H  
+ATOM    480 HD13 LEU A  28      -1.694   8.565  -4.247  1.00 30.33           H  
+ATOM    481 HD21 LEU A  28      -2.053   5.012  -5.250  1.00 41.25           H  
+ATOM    482 HD22 LEU A  28      -0.736   4.388  -4.260  1.00 25.14           H  
+ATOM    483 HD23 LEU A  28      -0.376   5.318  -5.716  1.00 32.10           H  
+ATOM    484  N   PHE A  29       0.023   7.242  -0.240  1.00 52.40           N  
+ATOM    485  CA  PHE A  29      -0.763   7.052   1.012  1.00 54.33           C  
+ATOM    486  C   PHE A  29      -1.024   8.402   1.712  1.00 30.34           C  
+ATOM    487  O   PHE A  29      -2.152   8.698   2.105  1.00 60.54           O  
+ATOM    488  CB  PHE A  29      -0.048   6.069   1.994  1.00 72.33           C  
+ATOM    489  CG  PHE A  29       0.146   4.633   1.479  1.00 14.44           C  
+ATOM    490  CD1 PHE A  29      -0.767   4.047   0.595  1.00  4.33           C  
+ATOM    491  CD2 PHE A  29       1.245   3.864   1.894  1.00 62.13           C  
+ATOM    492  CE1 PHE A  29      -0.575   2.758   0.130  1.00 34.34           C  
+ATOM    493  CE2 PHE A  29       1.430   2.575   1.425  1.00  3.25           C  
+ATOM    494  CZ  PHE A  29       0.518   2.021   0.550  1.00 42.42           C  
+ATOM    495  H   PHE A  29       0.922   6.854  -0.293  1.00 52.33           H  
+ATOM    496  HA  PHE A  29      -1.721   6.621   0.727  1.00 13.12           H  
+ATOM    497  HB2 PHE A  29       0.933   6.468   2.229  1.00 70.52           H  
+ATOM    498  HB3 PHE A  29      -0.622   6.008   2.915  1.00 15.15           H  
+ATOM    499  HD1 PHE A  29      -1.632   4.612   0.260  1.00 33.24           H  
+ATOM    500  HD2 PHE A  29       1.972   4.291   2.578  1.00 10.24           H  
+ATOM    501  HE1 PHE A  29      -1.289   2.321  -0.558  1.00 21.54           H  
+ATOM    502  HE2 PHE A  29       2.287   1.997   1.752  1.00 34.24           H  
+ATOM    503  HZ  PHE A  29       0.662   1.012   0.184  1.00 32.23           H  
+ATOM    504  N   GLU A  30       0.046   9.211   1.836  1.00 14.44           N  
+ATOM    505  CA  GLU A  30       0.016  10.553   2.457  1.00 62.04           C  
+ATOM    506  C   GLU A  30      -0.769  11.554   1.600  1.00  4.22           C  
+ATOM    507  O   GLU A  30      -1.359  12.502   2.127  1.00 13.51           O  
+ATOM    508  CB  GLU A  30       1.460  11.075   2.709  1.00  5.35           C  
+ATOM    509  CG  GLU A  30       2.159  10.446   3.933  1.00 74.12           C  
+ATOM    510  CD  GLU A  30       1.568  10.944   5.269  1.00 12.40           C  
+ATOM    511  OE1 GLU A  30       0.577  10.367   5.768  1.00 73.14           O  
+ATOM    512  OE2 GLU A  30       2.074  11.945   5.814  1.00 41.21           O  
+ATOM    513  H   GLU A  30       0.890   8.893   1.487  1.00 73.11           H  
+ATOM    514  HA  GLU A  30      -0.484  10.452   3.414  1.00 13.44           H  
+ATOM    515  HB2 GLU A  30       2.065  10.868   1.832  1.00 54.21           H  
+ATOM    516  HB3 GLU A  30       1.434  12.154   2.856  1.00 14.42           H  
+ATOM    517  HG2 GLU A  30       2.054   9.366   3.880  1.00 40.54           H  
+ATOM    518  HG3 GLU A  30       3.219  10.692   3.901  1.00 24.13           H  
+ATOM    519  N   GLU A  31      -0.743  11.343   0.277  1.00 22.53           N  
+ATOM    520  CA  GLU A  31      -1.520  12.141  -0.679  1.00 11.21           C  
+ATOM    521  C   GLU A  31      -3.025  11.886  -0.473  1.00 71.23           C  
+ATOM    522  O   GLU A  31      -3.792  12.814  -0.241  1.00 54.00           O  
+ATOM    523  CB  GLU A  31      -1.092  11.771  -2.114  1.00 41.54           C  
+ATOM    524  CG  GLU A  31      -1.746  12.599  -3.227  1.00 15.14           C  
+ATOM    525  CD  GLU A  31      -1.420  12.053  -4.623  1.00 34.50           C  
+ATOM    526  OE1 GLU A  31      -0.497  12.571  -5.290  1.00 31.33           O  
+ATOM    527  OE2 GLU A  31      -2.080  11.084  -5.047  1.00 72.20           O  
+ATOM    528  H   GLU A  31      -0.171  10.625  -0.073  1.00 35.54           H  
+ATOM    529  HA  GLU A  31      -1.302  13.193  -0.500  1.00 62.21           H  
+ATOM    530  HB2 GLU A  31      -0.015  11.896  -2.191  1.00 40.22           H  
+ATOM    531  HB3 GLU A  31      -1.323  10.722  -2.283  1.00 22.13           H  
+ATOM    532  HG2 GLU A  31      -2.822  12.585  -3.086  1.00 12.41           H  
+ATOM    533  HG3 GLU A  31      -1.398  13.626  -3.156  1.00 60.05           H  
+ATOM    534  N   LEU A  32      -3.409  10.594  -0.496  1.00 74.31           N  
+ATOM    535  CA  LEU A  32      -4.808  10.138  -0.321  1.00 71.33           C  
+ATOM    536  C   LEU A  32      -5.311  10.385   1.118  1.00 54.01           C  
+ATOM    537  O   LEU A  32      -6.519  10.425   1.363  1.00 63.24           O  
+ATOM    538  CB  LEU A  32      -4.914   8.630  -0.663  1.00 22.30           C  
+ATOM    539  CG  LEU A  32      -4.606   8.241  -2.138  1.00 33.23           C  
+ATOM    540  CD1 LEU A  32      -4.538   6.710  -2.313  1.00 33.44           C  
+ATOM    541  CD2 LEU A  32      -5.633   8.876  -3.103  1.00 24.04           C  
+ATOM    542  H   LEU A  32      -2.719   9.915  -0.626  1.00  0.34           H  
+ATOM    543  HA  LEU A  32      -5.427  10.697  -1.012  1.00 13.35           H  
+ATOM    544  HB2 LEU A  32      -4.220   8.093  -0.019  1.00 72.12           H  
+ATOM    545  HB3 LEU A  32      -5.920   8.291  -0.424  1.00 13.11           H  
+ATOM    546  HG  LEU A  32      -3.631   8.629  -2.405  1.00 53.42           H  
+ATOM    547 HD11 LEU A  32      -4.312   6.471  -3.345  1.00 22.14           H  
+ATOM    548 HD12 LEU A  32      -5.484   6.260  -2.041  1.00 24.14           H  
+ATOM    549 HD13 LEU A  32      -3.756   6.308  -1.681  1.00 15.21           H  
+ATOM    550 HD21 LEU A  32      -6.631   8.516  -2.872  1.00 64.51           H  
+ATOM    551 HD22 LEU A  32      -5.386   8.611  -4.122  1.00 10.03           H  
+ATOM    552 HD23 LEU A  32      -5.609   9.953  -3.004  1.00 43.42           H  
+ATOM    553  N   HIS A  33      -4.364  10.554   2.058  1.00 12.23           N  
+ATOM    554  CA  HIS A  33      -4.645  10.846   3.478  1.00  2.22           C  
+ATOM    555  C   HIS A  33      -5.395  12.203   3.639  1.00 62.34           C  
+ATOM    556  O   HIS A  33      -6.015  12.443   4.681  1.00 44.44           O  
+ATOM    557  CB  HIS A  33      -3.307  10.827   4.267  1.00 43.12           C  
+ATOM    558  CG  HIS A  33      -3.415  10.796   5.766  1.00 22.41           C  
+ATOM    559  ND1 HIS A  33      -2.329  10.983   6.586  1.00 43.02           N  
+ATOM    560  CD2 HIS A  33      -4.465  10.572   6.593  1.00 73.40           C  
+ATOM    561  CE1 HIS A  33      -2.706  10.885   7.838  1.00 52.11           C  
+ATOM    562  NE2 HIS A  33      -3.993  10.635   7.870  1.00 60.34           N  
+ATOM    563  H   HIS A  33      -3.426  10.463   1.783  1.00 40.20           H  
+ATOM    564  HA  HIS A  33      -5.282  10.053   3.854  1.00 54.12           H  
+ATOM    565  HB2 HIS A  33      -2.745   9.948   3.980  1.00 23.34           H  
+ATOM    566  HB3 HIS A  33      -2.729  11.703   3.998  1.00 32.13           H  
+ATOM    567  HD1 HIS A  33      -1.401  11.142   6.290  1.00 51.13           H  
+ATOM    568  HD2 HIS A  33      -5.486  10.380   6.301  1.00  3.10           H  
+ATOM    569  HE1 HIS A  33      -2.065  10.990   8.697  1.00 11.04           H  
+ATOM    570  HE2 HIS A  33      -4.543  10.593   8.682  1.00 37.80           H  
+ATOM    571  N   GLU A  34      -5.348  13.063   2.584  1.00 71.13           N  
+ATOM    572  CA  GLU A  34      -6.107  14.334   2.529  1.00 23.14           C  
+ATOM    573  C   GLU A  34      -7.624  14.083   2.731  1.00 62.14           C  
+ATOM    574  O   GLU A  34      -8.303  14.850   3.423  1.00 34.14           O  
+ATOM    575  CB  GLU A  34      -5.851  15.071   1.179  1.00 55.00           C  
+ATOM    576  CG  GLU A  34      -6.484  14.408  -0.073  1.00  4.53           C  
+ATOM    577  CD  GLU A  34      -6.095  15.080  -1.403  1.00 53.41           C  
+ATOM    578  OE1 GLU A  34      -6.457  16.258  -1.608  1.00 52.14           O  
+ATOM    579  OE2 GLU A  34      -5.428  14.435  -2.242  1.00 34.02           O  
+ATOM    580  H   GLU A  34      -4.775  12.834   1.825  1.00 44.50           H  
+ATOM    581  HA  GLU A  34      -5.748  14.962   3.344  1.00 43.54           H  
+ATOM    582  HB2 GLU A  34      -6.240  16.086   1.255  1.00 10.24           H  
+ATOM    583  HB3 GLU A  34      -4.780  15.135   1.023  1.00 24.44           H  
+ATOM    584  HG2 GLU A  34      -6.181  13.364  -0.098  1.00 65.52           H  
+ATOM    585  HG3 GLU A  34      -7.567  14.446   0.026  1.00 11.50           H  
+ATOM    586  N   ARG A  35      -8.143  12.985   2.130  1.00 65.22           N  
+ATOM    587  CA  ARG A  35      -9.554  12.583   2.273  1.00 53.25           C  
+ATOM    588  C   ARG A  35      -9.666  11.489   3.345  1.00 62.33           C  
+ATOM    589  O   ARG A  35     -10.679  11.406   4.050  1.00  4.23           O  
+ATOM    590  CB  ARG A  35     -10.158  12.100   0.916  1.00 22.10           C  
+ATOM    591  CG  ARG A  35      -9.423  10.896   0.234  1.00 33.54           C  
+ATOM    592  CD  ARG A  35      -8.561  11.296  -0.981  1.00 71.45           C  
+ATOM    593  NE  ARG A  35      -9.390  11.672  -2.135  1.00 12.24           N  
+ATOM    594  CZ  ARG A  35      -8.980  12.385  -3.191  1.00 30.22           C  
+ATOM    595  NH1 ARG A  35      -7.733  12.842  -3.278  1.00 52.31           N  
+ATOM    596  NH2 ARG A  35      -9.829  12.632  -4.170  1.00 54.25           N  
+ATOM    597  H   ARG A  35      -7.543  12.417   1.594  1.00 11.45           H  
+ATOM    598  HA  ARG A  35     -10.119  13.447   2.620  1.00 31.32           H  
+ATOM    599  HB2 ARG A  35     -11.195  11.816   1.086  1.00 73.30           H  
+ATOM    600  HB3 ARG A  35     -10.154  12.942   0.232  1.00 23.15           H  
+ATOM    601  HG2 ARG A  35      -8.779  10.415   0.961  1.00 32.12           H  
+ATOM    602  HG3 ARG A  35     -10.165  10.171  -0.096  1.00 65.02           H  
+ATOM    603  HD2 ARG A  35      -7.929  12.131  -0.702  1.00 22.13           H  
+ATOM    604  HD3 ARG A  35      -7.937  10.456  -1.264  1.00 62.21           H  
+ATOM    605  HE  ARG A  35     -10.322  11.359  -2.129  1.00 44.24           H  
+ATOM    606 HH11 ARG A  35      -7.069  12.660  -2.551  1.00 65.44           H  
+ATOM    607 HH12 ARG A  35      -7.450  13.374  -4.080  1.00 52.24           H  
+ATOM    608 HH21 ARG A  35     -10.769  12.287  -4.123  1.00 34.15           H  
+ATOM    609 HH22 ARG A  35      -9.537  13.163  -4.971  1.00 51.14           H  
+ATOM    610  N   GLY A  36      -8.588  10.672   3.467  1.00 44.11           N  
+ATOM    611  CA  GLY A  36      -8.521   9.571   4.426  1.00 53.52           C  
+ATOM    612  C   GLY A  36      -9.615   8.538   4.220  1.00 31.41           C  
+ATOM    613  O   GLY A  36     -10.136   7.992   5.183  1.00 62.15           O  
+ATOM    614  H   GLY A  36      -7.817  10.837   2.896  1.00 71.43           H  
+ATOM    615  HA2 GLY A  36      -7.564   9.085   4.312  1.00 70.04           H  
+ATOM    616  HA3 GLY A  36      -8.592   9.971   5.427  1.00 61.32           H  
+ATOM    617  N   THR A  37      -9.941   8.258   2.945  1.00 54.35           N  
+ATOM    618  CA  THR A  37     -11.061   7.368   2.569  1.00 23.52           C  
+ATOM    619  C   THR A  37     -10.669   5.878   2.752  1.00 13.54           C  
+ATOM    620  O   THR A  37      -9.643   5.565   3.375  1.00 32.41           O  
+ATOM    621  CB  THR A  37     -11.505   7.668   1.079  1.00 22.24           C  
+ATOM    622  OG1 THR A  37     -12.732   6.979   0.761  1.00 31.31           O  
+ATOM    623  CG2 THR A  37     -10.414   7.268   0.061  1.00  1.13           C  
+ATOM    624  H   THR A  37      -9.404   8.656   2.230  1.00 15.34           H  
+ATOM    625  HA  THR A  37     -11.902   7.584   3.225  1.00 70.35           H  
+ATOM    626  HB  THR A  37     -11.686   8.735   0.985  1.00 33.32           H  
+ATOM    627  HG1 THR A  37     -13.025   7.233  -0.120  1.00 31.23           H  
+ATOM    628 HG21 THR A  37     -10.740   7.509  -0.946  1.00 24.33           H  
+ATOM    629 HG22 THR A  37     -10.228   6.204   0.126  1.00  0.40           H  
+ATOM    630 HG23 THR A  37      -9.497   7.803   0.276  1.00 31.03           H  
+ATOM    631  N   GLU A  38     -11.528   4.974   2.245  1.00 54.01           N  
+ATOM    632  CA  GLU A  38     -11.243   3.537   2.153  1.00 74.43           C  
+ATOM    633  C   GLU A  38     -10.043   3.277   1.212  1.00 75.15           C  
+ATOM    634  O   GLU A  38     -10.195   3.092  -0.007  1.00 22.44           O  
+ATOM    635  CB  GLU A  38     -12.518   2.763   1.705  1.00 25.34           C  
+ATOM    636  CG  GLU A  38     -13.235   3.338   0.458  1.00  4.34           C  
+ATOM    637  CD  GLU A  38     -14.500   2.553   0.082  1.00 44.03           C  
+ATOM    638  OE1 GLU A  38     -14.385   1.535  -0.635  1.00 72.31           O  
+ATOM    639  OE2 GLU A  38     -15.609   2.930   0.519  1.00 13.11           O  
+ATOM    640  H   GLU A  38     -12.398   5.291   1.932  1.00 33.42           H  
+ATOM    641  HA  GLU A  38     -10.976   3.199   3.154  1.00 13.34           H  
+ATOM    642  HB2 GLU A  38     -12.250   1.733   1.494  1.00 21.21           H  
+ATOM    643  HB3 GLU A  38     -13.226   2.770   2.528  1.00 62.20           H  
+ATOM    644  HG2 GLU A  38     -13.504   4.374   0.656  1.00  0.10           H  
+ATOM    645  HG3 GLU A  38     -12.543   3.318  -0.382  1.00 43.11           H  
+ATOM    646  N   ILE A  39      -8.836   3.300   1.802  1.00 61.12           N  
+ATOM    647  CA  ILE A  39      -7.589   3.029   1.091  1.00 51.31           C  
+ATOM    648  C   ILE A  39      -7.267   1.545   1.279  1.00 52.44           C  
+ATOM    649  O   ILE A  39      -6.945   1.103   2.381  1.00 32.31           O  
+ATOM    650  CB  ILE A  39      -6.401   3.926   1.616  1.00 52.50           C  
+ATOM    651  CG1 ILE A  39      -6.761   5.446   1.504  1.00 31.45           C  
+ATOM    652  CG2 ILE A  39      -5.084   3.614   0.851  1.00 62.21           C  
+ATOM    653  CD1 ILE A  39      -5.779   6.393   2.185  1.00 73.14           C  
+ATOM    654  H   ILE A  39      -8.790   3.518   2.755  1.00 40.44           H  
+ATOM    655  HA  ILE A  39      -7.740   3.243   0.032  1.00 61.31           H  
+ATOM    656  HB  ILE A  39      -6.243   3.684   2.663  1.00 14.22           H  
+ATOM    657 HG12 ILE A  39      -6.798   5.721   0.457  1.00  1.34           H  
+ATOM    658 HG13 ILE A  39      -7.737   5.615   1.944  1.00 20.14           H  
+ATOM    659 HG21 ILE A  39      -5.220   3.821  -0.203  1.00 22.44           H  
+ATOM    660 HG22 ILE A  39      -4.818   2.572   0.978  1.00 34.24           H  
+ATOM    661 HG23 ILE A  39      -4.282   4.233   1.235  1.00 74.32           H  
+ATOM    662 HD11 ILE A  39      -4.802   6.298   1.730  1.00  0.52           H  
+ATOM    663 HD12 ILE A  39      -5.713   6.152   3.236  1.00 22.11           H  
+ATOM    664 HD13 ILE A  39      -6.130   7.407   2.072  1.00 73.31           H  
+ATOM    665  N   VAL A  40      -7.416   0.773   0.199  1.00 30.40           N  
+ATOM    666  CA  VAL A  40      -7.230  -0.677   0.223  1.00 53.52           C  
+ATOM    667  C   VAL A  40      -5.888  -1.022  -0.431  1.00 73.44           C  
+ATOM    668  O   VAL A  40      -5.733  -0.889  -1.647  1.00 24.34           O  
+ATOM    669  CB  VAL A  40      -8.416  -1.422  -0.484  1.00 64.24           C  
+ATOM    670  CG1 VAL A  40      -8.232  -2.961  -0.433  1.00 43.13           C  
+ATOM    671  CG2 VAL A  40      -9.778  -0.991   0.130  1.00 11.50           C  
+ATOM    672  H   VAL A  40      -7.656   1.198  -0.646  1.00  3.34           H  
+ATOM    673  HA  VAL A  40      -7.208  -1.004   1.268  1.00 61.12           H  
+ATOM    674  HB  VAL A  40      -8.415  -1.124  -1.532  1.00 42.31           H  
+ATOM    675 HG11 VAL A  40      -9.061  -3.447  -0.935  1.00 31.13           H  
+ATOM    676 HG12 VAL A  40      -8.200  -3.288   0.598  1.00 61.45           H  
+ATOM    677 HG13 VAL A  40      -7.306  -3.237  -0.924  1.00 21.42           H  
+ATOM    678 HG21 VAL A  40      -9.799  -1.245   1.181  1.00 51.33           H  
+ATOM    679 HG22 VAL A  40     -10.588  -1.501  -0.378  1.00 71.03           H  
+ATOM    680 HG23 VAL A  40      -9.910   0.081   0.019  1.00 75.32           H  
+ATOM    681  N   VAL A  41      -4.913  -1.420   0.399  1.00 12.35           N  
+ATOM    682  CA  VAL A  41      -3.570  -1.791  -0.044  1.00 52.24           C  
+ATOM    683  C   VAL A  41      -3.533  -3.302  -0.287  1.00 54.34           C  
+ATOM    684  O   VAL A  41      -3.608  -4.093   0.647  1.00 14.33           O  
+ATOM    685  CB  VAL A  41      -2.505  -1.378   1.020  1.00 35.12           C  
+ATOM    686  CG1 VAL A  41      -1.059  -1.698   0.557  1.00 45.54           C  
+ATOM    687  CG2 VAL A  41      -2.666   0.111   1.380  1.00 41.13           C  
+ATOM    688  H   VAL A  41      -5.102  -1.452   1.357  1.00 61.33           H  
+ATOM    689  HA  VAL A  41      -3.349  -1.259  -0.972  1.00 25.42           H  
+ATOM    690  HB  VAL A  41      -2.699  -1.957   1.921  1.00 63.55           H  
+ATOM    691 HG11 VAL A  41      -0.352  -1.411   1.329  1.00 61.31           H  
+ATOM    692 HG12 VAL A  41      -0.838  -1.150  -0.348  1.00 62.24           H  
+ATOM    693 HG13 VAL A  41      -0.961  -2.760   0.366  1.00 51.41           H  
+ATOM    694 HG21 VAL A  41      -3.657   0.288   1.786  1.00 51.43           H  
+ATOM    695 HG22 VAL A  41      -2.532   0.716   0.494  1.00 61.21           H  
+ATOM    696 HG23 VAL A  41      -1.926   0.391   2.118  1.00 72.41           H  
+ATOM    697  N   GLU A  42      -3.429  -3.673  -1.554  1.00 22.35           N  
+ATOM    698  CA  GLU A  42      -3.536  -5.050  -2.027  1.00 33.14           C  
+ATOM    699  C   GLU A  42      -2.199  -5.466  -2.647  1.00 60.45           C  
+ATOM    700  O   GLU A  42      -1.678  -4.775  -3.517  1.00 54.01           O  
+ATOM    701  CB  GLU A  42      -4.700  -5.138  -3.042  1.00 51.15           C  
+ATOM    702  CG  GLU A  42      -4.834  -6.483  -3.778  1.00 74.33           C  
+ATOM    703  CD  GLU A  42      -5.048  -7.701  -2.853  1.00 41.22           C  
+ATOM    704  OE1 GLU A  42      -4.053  -8.364  -2.488  1.00 54.53           O  
+ATOM    705  OE2 GLU A  42      -6.213  -8.008  -2.516  1.00 35.43           O  
+ATOM    706  H   GLU A  42      -3.247  -2.985  -2.215  1.00 21.21           H  
+ATOM    707  HA  GLU A  42      -3.756  -5.699  -1.179  1.00 24.34           H  
+ATOM    708  HB2 GLU A  42      -5.631  -4.946  -2.517  1.00 63.45           H  
+ATOM    709  HB3 GLU A  42      -4.567  -4.358  -3.785  1.00  4.04           H  
+ATOM    710  HG2 GLU A  42      -5.673  -6.419  -4.463  1.00 51.14           H  
+ATOM    711  HG3 GLU A  42      -3.932  -6.645  -4.365  1.00 51.14           H  
+ATOM    712  N   VAL A  43      -1.642  -6.590  -2.177  1.00  1.40           N  
+ATOM    713  CA  VAL A  43      -0.312  -7.066  -2.576  1.00 71.03           C  
+ATOM    714  C   VAL A  43      -0.436  -8.499  -3.124  1.00 55.33           C  
+ATOM    715  O   VAL A  43      -0.560  -9.445  -2.352  1.00 34.33           O  
+ATOM    716  CB  VAL A  43       0.678  -7.023  -1.346  1.00 13.25           C  
+ATOM    717  CG1 VAL A  43       2.091  -7.536  -1.714  1.00 12.24           C  
+ATOM    718  CG2 VAL A  43       0.749  -5.601  -0.734  1.00 55.45           C  
+ATOM    719  H   VAL A  43      -2.158  -7.133  -1.546  1.00 24.43           H  
+ATOM    720  HA  VAL A  43       0.084  -6.415  -3.359  1.00 73.13           H  
+ATOM    721  HB  VAL A  43       0.276  -7.689  -0.582  1.00 43.33           H  
+ATOM    722 HG11 VAL A  43       2.506  -6.925  -2.503  1.00 24.41           H  
+ATOM    723 HG12 VAL A  43       2.030  -8.564  -2.049  1.00 14.52           H  
+ATOM    724 HG13 VAL A  43       2.736  -7.489  -0.842  1.00 75.53           H  
+ATOM    725 HG21 VAL A  43      -0.242  -5.283  -0.424  1.00 61.24           H  
+ATOM    726 HG22 VAL A  43       1.131  -4.907  -1.469  1.00 60.14           H  
+ATOM    727 HG23 VAL A  43       1.406  -5.604   0.130  1.00 71.55           H  
+ATOM    728  N   HIS A  44      -0.419  -8.636  -4.465  1.00 33.31           N  
+ATOM    729  CA  HIS A  44      -0.425  -9.934  -5.161  1.00  5.12           C  
+ATOM    730  C   HIS A  44       1.014 -10.318  -5.521  1.00  2.12           C  
+ATOM    731  O   HIS A  44       1.634  -9.654  -6.356  1.00 42.05           O  
+ATOM    732  CB  HIS A  44      -1.264  -9.862  -6.469  1.00 24.02           C  
+ATOM    733  CG  HIS A  44      -2.734  -9.610  -6.291  1.00 63.45           C  
+ATOM    734  ND1 HIS A  44      -3.669 -10.622  -6.231  1.00 72.44           N  
+ATOM    735  CD2 HIS A  44      -3.433  -8.462  -6.211  1.00 52.34           C  
+ATOM    736  CE1 HIS A  44      -4.871 -10.102  -6.123  1.00 64.42           C  
+ATOM    737  NE2 HIS A  44      -4.755  -8.796  -6.110  1.00 12.24           N  
+ATOM    738  H   HIS A  44      -0.399  -7.824  -5.011  1.00  4.05           H  
+ATOM    739  HA  HIS A  44      -0.851 -10.690  -4.501  1.00 33.21           H  
+ATOM    740  HB2 HIS A  44      -0.873  -9.068  -7.088  1.00 75.03           H  
+ATOM    741  HB3 HIS A  44      -1.162 -10.797  -7.013  1.00 31.03           H  
+ATOM    742  HD1 HIS A  44      -3.475 -11.583  -6.275  1.00 44.13           H  
+ATOM    743  HD2 HIS A  44      -3.029  -7.459  -6.225  1.00 21.15           H  
+ATOM    744  HE1 HIS A  44      -5.793 -10.653  -6.036  1.00 31.02           H  
+ATOM    745  HE2 HIS A  44      -5.504  -8.163  -6.131  1.00 37.80           H  
+ATOM    746  N   ILE A  45       1.563 -11.359  -4.870  1.00 33.14           N  
+ATOM    747  CA  ILE A  45       2.874 -11.925  -5.239  1.00 22.25           C  
+ATOM    748  C   ILE A  45       2.745 -13.433  -5.487  1.00 40.31           C  
+ATOM    749  O   ILE A  45       2.418 -14.191  -4.563  1.00 11.34           O  
+ATOM    750  CB  ILE A  45       4.001 -11.639  -4.179  1.00 11.30           C  
+ATOM    751  CG1 ILE A  45       4.066 -10.120  -3.822  1.00 41.22           C  
+ATOM    752  CG2 ILE A  45       5.377 -12.134  -4.709  1.00  0.43           C  
+ATOM    753  CD1 ILE A  45       5.158  -9.737  -2.836  1.00 60.13           C  
+ATOM    754  H   ILE A  45       1.077 -11.757  -4.127  1.00 22.21           H  
+ATOM    755  HA  ILE A  45       3.178 -11.473  -6.172  1.00  0.41           H  
+ATOM    756  HB  ILE A  45       3.765 -12.198  -3.279  1.00 41.41           H  
+ATOM    757 HG12 ILE A  45       4.238  -9.554  -4.727  1.00  2.53           H  
+ATOM    758 HG13 ILE A  45       3.116  -9.814  -3.396  1.00 54.42           H  
+ATOM    759 HG21 ILE A  45       5.624 -11.620  -5.629  1.00 75.21           H  
+ATOM    760 HG22 ILE A  45       5.337 -13.202  -4.902  1.00 41.23           H  
+ATOM    761 HG23 ILE A  45       6.148 -11.942  -3.975  1.00 70.44           H  
+ATOM    762 HD11 ILE A  45       6.129  -9.980  -3.249  1.00 34.15           H  
+ATOM    763 HD12 ILE A  45       5.014 -10.272  -1.910  1.00  2.15           H  
+ATOM    764 HD13 ILE A  45       5.106  -8.675  -2.648  1.00 71.15           H  
+ATOM    765  N   ASN A  46       2.980 -13.826  -6.770  1.00 70.22           N  
+ATOM    766  CA  ASN A  46       3.011 -15.230  -7.264  1.00 64.31           C  
+ATOM    767  C   ASN A  46       1.599 -15.848  -7.299  1.00 24.34           C  
+ATOM    768  O   ASN A  46       1.007 -16.029  -8.375  1.00 52.14           O  
+ATOM    769  CB  ASN A  46       4.006 -16.109  -6.454  1.00 11.31           C  
+ATOM    770  CG  ASN A  46       5.461 -15.623  -6.546  1.00 53.32           C  
+ATOM    771  OD1 ASN A  46       5.910 -15.142  -7.577  1.00 22.31           O  
+ATOM    772  ND2 ASN A  46       6.190 -15.738  -5.461  1.00 70.34           N  
+ATOM    773  H   ASN A  46       3.141 -13.121  -7.425  1.00 52.31           H  
+ATOM    774  HA  ASN A  46       3.374 -15.176  -8.290  1.00 65.51           H  
+ATOM    775  HB2 ASN A  46       3.710 -16.113  -5.417  1.00 40.52           H  
+ATOM    776  HB3 ASN A  46       3.964 -17.131  -6.827  1.00 13.44           H  
+ATOM    777 HD21 ASN A  46       5.766 -16.118  -4.675  1.00  4.31           H  
+ATOM    778 HD22 ASN A  46       7.119 -15.446  -5.484  1.00 73.24           H  
+ATOM    779  N   GLY A  47       1.072 -16.134  -6.106  1.00 75.04           N  
+ATOM    780  CA  GLY A  47      -0.270 -16.711  -5.931  1.00 32.13           C  
+ATOM    781  C   GLY A  47      -0.847 -16.434  -4.548  1.00 74.23           C  
+ATOM    782  O   GLY A  47      -1.862 -17.024  -4.162  1.00 52.34           O  
+ATOM    783  H   GLY A  47       1.611 -15.926  -5.311  1.00 73.11           H  
+ATOM    784  HA2 GLY A  47      -0.941 -16.293  -6.674  1.00 64.44           H  
+ATOM    785  HA3 GLY A  47      -0.212 -17.780  -6.073  1.00 14.13           H  
+ATOM    786  N   GLU A  48      -0.182 -15.545  -3.810  1.00 35.14           N  
+ATOM    787  CA  GLU A  48      -0.621 -15.071  -2.503  1.00 21.11           C  
+ATOM    788  C   GLU A  48      -1.035 -13.614  -2.653  1.00 14.31           C  
+ATOM    789  O   GLU A  48      -0.374 -12.864  -3.367  1.00 41.40           O  
+ATOM    790  CB  GLU A  48       0.535 -15.184  -1.474  1.00 62.14           C  
+ATOM    791  CG  GLU A  48       1.014 -16.622  -1.207  1.00  4.32           C  
+ATOM    792  CD  GLU A  48      -0.094 -17.514  -0.624  1.00  1.02           C  
+ATOM    793  OE1 GLU A  48      -0.441 -17.347   0.567  1.00 44.33           O  
+ATOM    794  OE2 GLU A  48      -0.632 -18.381  -1.345  1.00 22.23           O  
+ATOM    795  H   GLU A  48       0.636 -15.160  -4.176  1.00 41.44           H  
+ATOM    796  HA  GLU A  48      -1.469 -15.666  -2.168  1.00 61.35           H  
+ATOM    797  HB2 GLU A  48       1.382 -14.606  -1.837  1.00 25.23           H  
+ATOM    798  HB3 GLU A  48       0.206 -14.757  -0.530  1.00 11.20           H  
+ATOM    799  HG2 GLU A  48       1.376 -17.055  -2.140  1.00 65.21           H  
+ATOM    800  HG3 GLU A  48       1.838 -16.588  -0.502  1.00 44.43           H  
+ATOM    801  N   ARG A  49      -2.130 -13.215  -2.009  1.00 30.12           N  
+ATOM    802  CA  ARG A  49      -2.561 -11.809  -1.990  1.00 51.13           C  
+ATOM    803  C   ARG A  49      -2.774 -11.353  -0.543  1.00 70.41           C  
+ATOM    804  O   ARG A  49      -3.104 -12.169   0.328  1.00 65.31           O  
+ATOM    805  CB  ARG A  49      -3.832 -11.582  -2.851  1.00  1.40           C  
+ATOM    806  CG  ARG A  49      -5.174 -12.067  -2.241  1.00  3.54           C  
+ATOM    807  CD  ARG A  49      -6.393 -11.458  -2.960  1.00 23.14           C  
+ATOM    808  NE  ARG A  49      -7.665 -11.883  -2.358  1.00 43.24           N  
+ATOM    809  CZ  ARG A  49      -8.684 -11.072  -2.039  1.00 52.41           C  
+ATOM    810  NH1 ARG A  49      -8.601  -9.759  -2.234  1.00 52.12           N  
+ATOM    811  NH2 ARG A  49      -9.782 -11.585  -1.523  1.00 42.41           N  
+ATOM    812  H   ARG A  49      -2.656 -13.877  -1.518  1.00 63.43           H  
+ATOM    813  HA  ARG A  49      -1.752 -11.207  -2.404  1.00 33.21           H  
+ATOM    814  HB2 ARG A  49      -3.920 -10.517  -3.050  1.00 41.31           H  
+ATOM    815  HB3 ARG A  49      -3.692 -12.086  -3.801  1.00 61.31           H  
+ATOM    816  HG2 ARG A  49      -5.230 -13.149  -2.315  1.00 15.14           H  
+ATOM    817  HG3 ARG A  49      -5.212 -11.784  -1.195  1.00 25.54           H  
+ATOM    818  HD2 ARG A  49      -6.321 -10.374  -2.919  1.00  4.13           H  
+ATOM    819  HD3 ARG A  49      -6.378 -11.769  -3.999  1.00 31.11           H  
+ATOM    820  HE  ARG A  49      -7.768 -12.846  -2.180  1.00 41.11           H  
+ATOM    821 HH11 ARG A  49      -7.770  -9.356  -2.628  1.00 23.35           H  
+ATOM    822 HH12 ARG A  49      -9.373  -9.160  -1.992  1.00  5.24           H  
+ATOM    823 HH21 ARG A  49      -9.854 -12.573  -1.371  1.00 54.42           H  
+ATOM    824 HH22 ARG A  49     -10.553 -10.989  -1.277  1.00 24.44           H  
+ATOM    825  N   ASP A  50      -2.581 -10.051  -0.296  1.00 24.42           N  
+ATOM    826  CA  ASP A  50      -2.767  -9.451   1.032  1.00 42.02           C  
+ATOM    827  C   ASP A  50      -3.536  -8.131   0.872  1.00 61.02           C  
+ATOM    828  O   ASP A  50      -3.018  -7.170   0.307  1.00 40.44           O  
+ATOM    829  CB  ASP A  50      -1.398  -9.205   1.718  1.00 25.12           C  
+ATOM    830  CG  ASP A  50      -1.544  -8.905   3.224  1.00 44.15           C  
+ATOM    831  OD1 ASP A  50      -1.848  -7.755   3.583  1.00  1.44           O  
+ATOM    832  OD2 ASP A  50      -1.360  -9.827   4.060  1.00 55.22           O  
+ATOM    833  H   ASP A  50      -2.319  -9.463  -1.040  1.00 63.33           H  
+ATOM    834  HA  ASP A  50      -3.359 -10.135   1.646  1.00  0.44           H  
+ATOM    835  HB2 ASP A  50      -0.763 -10.080   1.585  1.00 24.21           H  
+ATOM    836  HB3 ASP A  50      -0.913  -8.362   1.242  1.00 33.34           H  
+ATOM    837  N   GLU A  51      -4.758  -8.098   1.405  1.00 15.32           N  
+ATOM    838  CA  GLU A  51      -5.699  -6.973   1.253  1.00 44.31           C  
+ATOM    839  C   GLU A  51      -5.846  -6.247   2.605  1.00 34.43           C  
+ATOM    840  O   GLU A  51      -6.253  -6.863   3.596  1.00 74.45           O  
+ATOM    841  CB  GLU A  51      -7.058  -7.535   0.764  1.00 63.34           C  
+ATOM    842  CG  GLU A  51      -8.148  -6.488   0.485  1.00 25.41           C  
+ATOM    843  CD  GLU A  51      -9.481  -7.124   0.060  1.00  2.44           C  
+ATOM    844  OE1 GLU A  51     -10.291  -7.475   0.944  1.00 60.35           O  
+ATOM    845  OE2 GLU A  51      -9.711  -7.304  -1.153  1.00  1.43           O  
+ATOM    846  H   GLU A  51      -5.040  -8.858   1.944  1.00 41.41           H  
+ATOM    847  HA  GLU A  51      -5.312  -6.278   0.508  1.00  0.32           H  
+ATOM    848  HB2 GLU A  51      -6.889  -8.089  -0.155  1.00 11.14           H  
+ATOM    849  HB3 GLU A  51      -7.436  -8.227   1.511  1.00 51.43           H  
+ATOM    850  HG2 GLU A  51      -8.306  -5.903   1.384  1.00  3.43           H  
+ATOM    851  HG3 GLU A  51      -7.806  -5.823  -0.305  1.00 22.25           H  
+ATOM    852  N   ILE A  52      -5.498  -4.946   2.649  1.00 41.42           N  
+ATOM    853  CA  ILE A  52      -5.562  -4.127   3.878  1.00 72.54           C  
+ATOM    854  C   ILE A  52      -6.542  -2.964   3.642  1.00 23.33           C  
+ATOM    855  O   ILE A  52      -6.213  -2.032   2.907  1.00 25.42           O  
+ATOM    856  CB  ILE A  52      -4.154  -3.517   4.275  1.00 71.10           C  
+ATOM    857  CG1 ILE A  52      -2.982  -4.510   3.986  1.00 64.33           C  
+ATOM    858  CG2 ILE A  52      -4.162  -3.090   5.768  1.00 61.11           C  
+ATOM    859  CD1 ILE A  52      -1.587  -3.897   4.098  1.00 53.14           C  
+ATOM    860  H   ILE A  52      -5.196  -4.519   1.824  1.00 23.41           H  
+ATOM    861  HA  ILE A  52      -5.926  -4.742   4.698  1.00  1.04           H  
+ATOM    862  HB  ILE A  52      -3.997  -2.619   3.678  1.00 22.21           H  
+ATOM    863 HG12 ILE A  52      -3.032  -5.339   4.680  1.00 63.05           H  
+ATOM    864 HG13 ILE A  52      -3.085  -4.898   2.976  1.00 25.11           H  
+ATOM    865 HG21 ILE A  52      -4.945  -2.359   5.935  1.00  4.31           H  
+ATOM    866 HG22 ILE A  52      -3.207  -2.652   6.034  1.00 32.33           H  
+ATOM    867 HG23 ILE A  52      -4.343  -3.954   6.392  1.00 51.54           H  
+ATOM    868 HD11 ILE A  52      -0.848  -4.663   3.921  1.00 54.23           H  
+ATOM    869 HD12 ILE A  52      -1.445  -3.487   5.091  1.00 73.24           H  
+ATOM    870 HD13 ILE A  52      -1.475  -3.114   3.364  1.00 54.35           H  
+ATOM    871  N   ARG A  53      -7.733  -3.009   4.259  1.00 60.23           N  
+ATOM    872  CA  ARG A  53      -8.720  -1.916   4.156  1.00 52.15           C  
+ATOM    873  C   ARG A  53      -8.521  -0.966   5.350  1.00 32.31           C  
+ATOM    874  O   ARG A  53      -8.850  -1.324   6.483  1.00 43.02           O  
+ATOM    875  CB  ARG A  53     -10.184  -2.458   4.139  1.00 41.14           C  
+ATOM    876  CG  ARG A  53     -10.539  -3.451   2.988  1.00 42.12           C  
+ATOM    877  CD  ARG A  53     -10.087  -4.902   3.247  1.00 24.55           C  
+ATOM    878  NE  ARG A  53     -10.653  -5.432   4.507  1.00 62.54           N  
+ATOM    879  CZ  ARG A  53     -11.142  -6.672   4.701  1.00 33.12           C  
+ATOM    880  NH1 ARG A  53     -11.164  -7.565   3.719  1.00 75.33           N  
+ATOM    881  NH2 ARG A  53     -11.622  -7.010   5.890  1.00 42.35           N  
+ATOM    882  H   ARG A  53      -7.948  -3.785   4.812  1.00 70.44           H  
+ATOM    883  HA  ARG A  53      -8.537  -1.370   3.230  1.00 44.42           H  
+ATOM    884  HB2 ARG A  53     -10.375  -2.957   5.083  1.00 33.33           H  
+ATOM    885  HB3 ARG A  53     -10.861  -1.609   4.066  1.00 63.10           H  
+ATOM    886  HG2 ARG A  53     -11.613  -3.454   2.853  1.00 73.32           H  
+ATOM    887  HG3 ARG A  53     -10.076  -3.100   2.071  1.00 53.23           H  
+ATOM    888  HD2 ARG A  53     -10.405  -5.527   2.415  1.00 55.10           H  
+ATOM    889  HD3 ARG A  53      -9.005  -4.927   3.312  1.00 13.33           H  
+ATOM    890  HE  ARG A  53     -10.663  -4.814   5.270  1.00 52.01           H  
+ATOM    891 HH11 ARG A  53     -10.810  -7.327   2.811  1.00 73.42           H  
+ATOM    892 HH12 ARG A  53     -11.535  -8.486   3.880  1.00 34.21           H  
+ATOM    893 HH21 ARG A  53     -11.625  -6.344   6.643  1.00 31.45           H  
+ATOM    894 HH22 ARG A  53     -11.992  -7.930   6.042  1.00 41.30           H  
+ATOM    895  N   VAL A  54      -7.941   0.226   5.101  1.00 21.35           N  
+ATOM    896  CA  VAL A  54      -7.752   1.268   6.133  1.00 74.12           C  
+ATOM    897  C   VAL A  54      -8.628   2.492   5.795  1.00 13.31           C  
+ATOM    898  O   VAL A  54      -8.490   3.108   4.736  1.00 54.30           O  
+ATOM    899  CB  VAL A  54      -6.230   1.666   6.321  1.00 40.11           C  
+ATOM    900  CG1 VAL A  54      -5.434   0.502   6.962  1.00 52.41           C  
+ATOM    901  CG2 VAL A  54      -5.566   2.115   4.998  1.00 41.15           C  
+ATOM    902  H   VAL A  54      -7.628   0.414   4.190  1.00 10.31           H  
+ATOM    903  HA  VAL A  54      -8.103   0.858   7.088  1.00 23.43           H  
+ATOM    904  HB  VAL A  54      -6.189   2.505   7.015  1.00 53.42           H  
+ATOM    905 HG11 VAL A  54      -4.409   0.810   7.144  1.00  4.22           H  
+ATOM    906 HG12 VAL A  54      -5.432  -0.352   6.295  1.00 21.52           H  
+ATOM    907 HG13 VAL A  54      -5.891   0.218   7.901  1.00  1.01           H  
+ATOM    908 HG21 VAL A  54      -6.121   2.942   4.572  1.00 23.54           H  
+ATOM    909 HG22 VAL A  54      -5.560   1.292   4.294  1.00  2.33           H  
+ATOM    910 HG23 VAL A  54      -4.548   2.431   5.187  1.00 14.32           H  
+ATOM    911  N   ARG A  55      -9.571   2.797   6.699  1.00 70.34           N  
+ATOM    912  CA  ARG A  55     -10.590   3.841   6.506  1.00 55.22           C  
+ATOM    913  C   ARG A  55     -10.458   4.864   7.644  1.00 33.13           C  
+ATOM    914  O   ARG A  55     -10.743   4.534   8.806  1.00 63.02           O  
+ATOM    915  CB  ARG A  55     -12.005   3.200   6.514  1.00 51.03           C  
+ATOM    916  CG  ARG A  55     -12.173   2.006   5.545  1.00 22.11           C  
+ATOM    917  CD  ARG A  55     -13.505   1.262   5.718  1.00 51.45           C  
+ATOM    918  NE  ARG A  55     -14.675   2.101   5.387  1.00  3.00           N  
+ATOM    919  CZ  ARG A  55     -15.746   1.698   4.683  1.00 52.14           C  
+ATOM    920  NH1 ARG A  55     -15.832   0.456   4.211  1.00 43.01           N  
+ATOM    921  NH2 ARG A  55     -16.738   2.545   4.468  1.00 53.10           N  
+ATOM    922  H   ARG A  55      -9.581   2.298   7.542  1.00  3.04           H  
+ATOM    923  HA  ARG A  55     -10.422   4.335   5.550  1.00 23.53           H  
+ATOM    924  HB2 ARG A  55     -12.221   2.853   7.517  1.00  0.14           H  
+ATOM    925  HB3 ARG A  55     -12.735   3.963   6.248  1.00 12.24           H  
+ATOM    926  HG2 ARG A  55     -12.111   2.372   4.527  1.00 60.10           H  
+ATOM    927  HG3 ARG A  55     -11.360   1.308   5.715  1.00  4.41           H  
+ATOM    928  HD2 ARG A  55     -13.503   0.390   5.077  1.00 51.51           H  
+ATOM    929  HD3 ARG A  55     -13.590   0.937   6.748  1.00 70.31           H  
+ATOM    930  HE  ARG A  55     -14.665   3.025   5.724  1.00 32.15           H  
+ATOM    931 HH11 ARG A  55     -15.089  -0.204   4.375  1.00 31.12           H  
+ATOM    932 HH12 ARG A  55     -16.638   0.170   3.690  1.00 21.33           H  
+ATOM    933 HH21 ARG A  55     -16.687   3.481   4.822  1.00 25.11           H  
+ATOM    934 HH22 ARG A  55     -17.546   2.256   3.944  1.00 20.54           H  
+ATOM    935  N   ASN A  56     -10.000   6.086   7.301  1.00 51.42           N  
+ATOM    936  CA  ASN A  56      -9.775   7.204   8.254  1.00  4.53           C  
+ATOM    937  C   ASN A  56      -8.681   6.831   9.271  1.00 30.04           C  
+ATOM    938  O   ASN A  56      -8.961   6.512  10.430  1.00 41.31           O  
+ATOM    939  CB  ASN A  56     -11.090   7.665   8.964  1.00 13.53           C  
+ATOM    940  CG  ASN A  56     -12.152   8.298   8.049  1.00 45.33           C  
+ATOM    941  OD1 ASN A  56     -12.877   9.201   8.470  1.00 23.42           O  
+ATOM    942  ND2 ASN A  56     -12.317   7.799   6.832  1.00 21.44           N  
+ATOM    943  H   ASN A  56      -9.787   6.246   6.357  1.00 70.15           H  
+ATOM    944  HA  ASN A  56      -9.403   8.035   7.660  1.00  1.31           H  
+ATOM    945  HB2 ASN A  56     -11.540   6.805   9.437  1.00 73.34           H  
+ATOM    946  HB3 ASN A  56     -10.842   8.389   9.735  1.00 14.13           H  
+ATOM    947 HD21 ASN A  56     -11.761   7.043   6.558  1.00 44.32           H  
+ATOM    948 HD22 ASN A  56     -12.983   8.217   6.249  1.00 73.12           H  
+ATOM    949  N   ILE A  57      -7.433   6.832   8.790  1.00 64.13           N  
+ATOM    950  CA  ILE A  57      -6.246   6.454   9.580  1.00 23.41           C  
+ATOM    951  C   ILE A  57      -5.290   7.648   9.755  1.00 25.03           C  
+ATOM    952  O   ILE A  57      -5.496   8.708   9.158  1.00 22.05           O  
+ATOM    953  CB  ILE A  57      -5.504   5.200   8.936  1.00 12.12           C  
+ATOM    954  CG1 ILE A  57      -5.457   5.252   7.353  1.00 63.33           C  
+ATOM    955  CG2 ILE A  57      -6.148   3.878   9.427  1.00 20.41           C  
+ATOM    956  CD1 ILE A  57      -4.604   6.354   6.740  1.00 32.31           C  
+ATOM    957  H   ILE A  57      -7.298   7.100   7.857  1.00  2.00           H  
+ATOM    958  HA  ILE A  57      -6.579   6.171  10.579  1.00 62.20           H  
+ATOM    959  HB  ILE A  57      -4.477   5.199   9.305  1.00  3.52           H  
+ATOM    960 HG12 ILE A  57      -5.060   4.317   6.983  1.00 33.34           H  
+ATOM    961 HG13 ILE A  57      -6.466   5.372   6.973  1.00 42.24           H  
+ATOM    962 HG21 ILE A  57      -5.616   3.034   9.006  1.00  3.30           H  
+ATOM    963 HG22 ILE A  57      -7.185   3.838   9.116  1.00 31.33           H  
+ATOM    964 HG23 ILE A  57      -6.099   3.828  10.507  1.00 21.02           H  
+ATOM    965 HD11 ILE A  57      -4.981   7.319   7.049  1.00 63.42           H  
+ATOM    966 HD12 ILE A  57      -4.639   6.282   5.664  1.00 71.22           H  
+ATOM    967 HD13 ILE A  57      -3.581   6.244   7.074  1.00 14.12           H  
+ATOM    968  N   SER A  58      -4.260   7.457  10.592  1.00 23.12           N  
+ATOM    969  CA  SER A  58      -3.207   8.457  10.835  1.00 14.14           C  
+ATOM    970  C   SER A  58      -1.967   8.169   9.955  1.00 31.03           C  
+ATOM    971  O   SER A  58      -1.872   7.107   9.318  1.00 15.22           O  
+ATOM    972  CB  SER A  58      -2.830   8.454  12.335  1.00 74.10           C  
+ATOM    973  OG  SER A  58      -3.973   8.657  13.150  1.00 35.03           O  
+ATOM    974  H   SER A  58      -4.208   6.608  11.072  1.00 12.51           H  
+ATOM    975  HA  SER A  58      -3.597   9.435  10.572  1.00 31.32           H  
+ATOM    976  HB2 SER A  58      -2.388   7.500  12.599  1.00 15.15           H  
+ATOM    977  HB3 SER A  58      -2.118   9.246  12.536  1.00 71.05           H  
+ATOM    978  HG  SER A  58      -3.881   8.123  13.945  1.00 43.33           H  
+ATOM    979  N   LYS A  59      -1.020   9.129   9.938  1.00 72.02           N  
+ATOM    980  CA  LYS A  59       0.241   9.028   9.161  1.00 14.52           C  
+ATOM    981  C   LYS A  59       1.171   7.932   9.734  1.00 52.02           C  
+ATOM    982  O   LYS A  59       1.974   7.328   9.010  1.00 63.20           O  
+ATOM    983  CB  LYS A  59       0.929  10.435   9.091  1.00 23.42           C  
+ATOM    984  CG  LYS A  59       1.129  11.176  10.448  1.00 31.24           C  
+ATOM    985  CD  LYS A  59       2.421  10.762  11.207  1.00 24.32           C  
+ATOM    986  CE  LYS A  59       2.550  11.438  12.578  1.00 30.31           C  
+ATOM    987  NZ  LYS A  59       3.821  11.087  13.258  1.00 13.22           N  
+ATOM    988  H   LYS A  59      -1.176   9.934  10.471  1.00  1.35           H  
+ATOM    989  HA  LYS A  59      -0.032   8.731   8.149  1.00 23.01           H  
+ATOM    990  HB2 LYS A  59       1.896  10.326   8.617  1.00 62.41           H  
+ATOM    991  HB3 LYS A  59       0.317  11.071   8.452  1.00 71.23           H  
+ATOM    992  HG2 LYS A  59       1.166  12.245  10.259  1.00 12.21           H  
+ATOM    993  HG3 LYS A  59       0.267  10.967  11.077  1.00  3.43           H  
+ATOM    994  HD2 LYS A  59       2.412   9.687  11.352  1.00 40.41           H  
+ATOM    995  HD3 LYS A  59       3.283  11.026  10.601  1.00 71.41           H  
+ATOM    996  HE2 LYS A  59       2.517  12.508  12.450  1.00 40.11           H  
+ATOM    997  HE3 LYS A  59       1.725  11.122  13.203  1.00  2.51           H  
+ATOM    998  HZ1 LYS A  59       3.823  11.457  14.232  1.00 74.25           H  
+ATOM    999  HZ2 LYS A  59       4.628  11.501  12.748  1.00 13.54           H  
+ATOM   1000  HZ3 LYS A  59       3.940  10.055  13.293  1.00 52.54           H  
+ATOM   1001  N   GLU A  60       1.026   7.691  11.046  1.00  0.04           N  
+ATOM   1002  CA  GLU A  60       1.762   6.649  11.787  1.00 51.31           C  
+ATOM   1003  C   GLU A  60       1.139   5.258  11.550  1.00  0.14           C  
+ATOM   1004  O   GLU A  60       1.789   4.235  11.774  1.00 41.34           O  
+ATOM   1005  CB  GLU A  60       1.763   7.009  13.290  1.00 53.10           C  
+ATOM   1006  CG  GLU A  60       0.355   7.234  13.877  1.00 12.20           C  
+ATOM   1007  CD  GLU A  60       0.382   7.810  15.294  1.00 23.24           C  
+ATOM   1008  OE1 GLU A  60       0.577   9.037  15.438  1.00 64.50           O  
+ATOM   1009  OE2 GLU A  60       0.220   7.049  16.267  1.00 21.13           O  
+ATOM   1010  H   GLU A  60       0.389   8.239  11.547  1.00 12.31           H  
+ATOM   1011  HA  GLU A  60       2.788   6.640  11.430  1.00 64.53           H  
+ATOM   1012  HB2 GLU A  60       2.250   6.214  13.851  1.00 42.12           H  
+ATOM   1013  HB3 GLU A  60       2.337   7.923  13.423  1.00 24.21           H  
+ATOM   1014  HG2 GLU A  60      -0.182   7.927  13.233  1.00 13.12           H  
+ATOM   1015  HG3 GLU A  60      -0.179   6.284  13.882  1.00 22.42           H  
+ATOM   1016  N   GLU A  61      -0.129   5.237  11.104  1.00  4.40           N  
+ATOM   1017  CA  GLU A  61      -0.825   3.994  10.757  1.00 73.43           C  
+ATOM   1018  C   GLU A  61      -0.427   3.547   9.343  1.00 11.23           C  
+ATOM   1019  O   GLU A  61      -0.083   2.386   9.127  1.00 65.11           O  
+ATOM   1020  CB  GLU A  61      -2.364   4.173  10.838  1.00 22.24           C  
+ATOM   1021  CG  GLU A  61      -2.894   4.722  12.181  1.00 42.11           C  
+ATOM   1022  CD  GLU A  61      -2.556   3.851  13.405  1.00 52.11           C  
+ATOM   1023  OE1 GLU A  61      -1.679   4.241  14.209  1.00 22.43           O  
+ATOM   1024  OE2 GLU A  61      -3.176   2.782  13.571  1.00 33.12           O  
+ATOM   1025  H   GLU A  61      -0.607   6.084  11.012  1.00 11.43           H  
+ATOM   1026  HA  GLU A  61      -0.524   3.229  11.472  1.00  5.44           H  
+ATOM   1027  HB2 GLU A  61      -2.676   4.861  10.054  1.00 14.55           H  
+ATOM   1028  HB3 GLU A  61      -2.841   3.212  10.655  1.00 42.22           H  
+ATOM   1029  HG2 GLU A  61      -2.483   5.717  12.333  1.00  4.41           H  
+ATOM   1030  HG3 GLU A  61      -3.974   4.812  12.110  1.00 52.34           H  
+ATOM   1031  N   LEU A  62      -0.456   4.492   8.377  1.00 12.42           N  
+ATOM   1032  CA  LEU A  62      -0.235   4.162   6.956  1.00 61.21           C  
+ATOM   1033  C   LEU A  62       1.235   3.825   6.630  1.00 40.24           C  
+ATOM   1034  O   LEU A  62       1.506   3.191   5.600  1.00 72.50           O  
+ATOM   1035  CB  LEU A  62      -0.840   5.248   6.009  1.00 20.12           C  
+ATOM   1036  CG  LEU A  62      -0.351   6.737   6.141  1.00  3.42           C  
+ATOM   1037  CD1 LEU A  62       1.076   6.951   5.589  1.00 12.21           C  
+ATOM   1038  CD2 LEU A  62      -1.345   7.701   5.460  1.00 33.13           C  
+ATOM   1039  H   LEU A  62      -0.644   5.422   8.627  1.00 31.21           H  
+ATOM   1040  HA  LEU A  62      -0.799   3.244   6.782  1.00  3.23           H  
+ATOM   1041  HB2 LEU A  62      -0.666   4.927   4.986  1.00 52.22           H  
+ATOM   1042  HB3 LEU A  62      -1.916   5.234   6.170  1.00 70.03           H  
+ATOM   1043  HG  LEU A  62      -0.325   7.000   7.192  1.00 54.51           H  
+ATOM   1044 HD11 LEU A  62       1.115   6.663   4.546  1.00  4.53           H  
+ATOM   1045 HD12 LEU A  62       1.774   6.343   6.150  1.00 13.00           H  
+ATOM   1046 HD13 LEU A  62       1.358   7.991   5.688  1.00 35.13           H  
+ATOM   1047 HD21 LEU A  62      -0.997   8.721   5.568  1.00 14.13           H  
+ATOM   1048 HD22 LEU A  62      -2.317   7.611   5.923  1.00 30.44           H  
+ATOM   1049 HD23 LEU A  62      -1.427   7.462   4.405  1.00 24.24           H  
+ATOM   1050  N   LYS A  63       2.185   4.247   7.498  1.00 73.03           N  
+ATOM   1051  CA  LYS A  63       3.599   3.843   7.354  1.00 52.34           C  
+ATOM   1052  C   LYS A  63       3.733   2.311   7.531  1.00 73.41           C  
+ATOM   1053  O   LYS A  63       4.632   1.681   6.961  1.00 11.54           O  
+ATOM   1054  CB  LYS A  63       4.538   4.572   8.354  1.00 30.23           C  
+ATOM   1055  CG  LYS A  63       4.297   4.253   9.865  1.00 12.41           C  
+ATOM   1056  CD  LYS A  63       5.600   4.211  10.716  1.00 62.43           C  
+ATOM   1057  CE  LYS A  63       6.569   3.108  10.237  1.00 60.45           C  
+ATOM   1058  NZ  LYS A  63       7.697   2.866  11.178  1.00 21.33           N  
+ATOM   1059  H   LYS A  63       1.928   4.839   8.236  1.00 44.41           H  
+ATOM   1060  HA  LYS A  63       3.902   4.102   6.339  1.00 73.24           H  
+ATOM   1061  HB2 LYS A  63       5.557   4.311   8.102  1.00 65.53           H  
+ATOM   1062  HB3 LYS A  63       4.422   5.639   8.209  1.00 21.20           H  
+ATOM   1063  HG2 LYS A  63       3.642   5.011  10.285  1.00 42.22           H  
+ATOM   1064  HG3 LYS A  63       3.802   3.291   9.950  1.00 54.24           H  
+ATOM   1065  HD2 LYS A  63       6.097   5.172  10.650  1.00 75.41           H  
+ATOM   1066  HD3 LYS A  63       5.336   4.020  11.753  1.00 43.15           H  
+ATOM   1067  HE2 LYS A  63       6.023   2.180  10.124  1.00 62.31           H  
+ATOM   1068  HE3 LYS A  63       6.982   3.393   9.273  1.00 50.33           H  
+ATOM   1069  HZ1 LYS A  63       8.300   2.091  10.818  1.00 31.23           H  
+ATOM   1070  HZ2 LYS A  63       7.336   2.595  12.113  1.00 41.44           H  
+ATOM   1071  HZ3 LYS A  63       8.277   3.721  11.275  1.00 31.55           H  
+ATOM   1072  N   LYS A  64       2.815   1.726   8.336  1.00 45.31           N  
+ATOM   1073  CA  LYS A  64       2.761   0.277   8.576  1.00 62.12           C  
+ATOM   1074  C   LYS A  64       2.372  -0.483   7.299  1.00 63.21           C  
+ATOM   1075  O   LYS A  64       2.755  -1.633   7.158  1.00  2.52           O  
+ATOM   1076  CB  LYS A  64       1.767  -0.072   9.721  1.00 61.33           C  
+ATOM   1077  CG  LYS A  64       2.094   0.572  11.090  1.00 23.44           C  
+ATOM   1078  CD  LYS A  64       3.494   0.180  11.617  1.00 33.04           C  
+ATOM   1079  CE  LYS A  64       3.649  -1.330  11.895  1.00 40.42           C  
+ATOM   1080  NZ  LYS A  64       2.775  -1.811  12.997  1.00 32.45           N  
+ATOM   1081  H   LYS A  64       2.149   2.297   8.776  1.00 42.44           H  
+ATOM   1082  HA  LYS A  64       3.759  -0.039   8.876  1.00 63.20           H  
+ATOM   1083  HB2 LYS A  64       0.775   0.256   9.428  1.00 50.10           H  
+ATOM   1084  HB3 LYS A  64       1.745  -1.152   9.850  1.00 15.02           H  
+ATOM   1085  HG2 LYS A  64       2.054   1.651  10.985  1.00 35.22           H  
+ATOM   1086  HG3 LYS A  64       1.346   0.259  11.814  1.00  4.02           H  
+ATOM   1087  HD2 LYS A  64       4.242   0.480  10.887  1.00  4.25           H  
+ATOM   1088  HD3 LYS A  64       3.672   0.721  12.537  1.00 30.22           H  
+ATOM   1089  HE2 LYS A  64       3.407  -1.885  10.997  1.00 41.35           H  
+ATOM   1090  HE3 LYS A  64       4.680  -1.528  12.160  1.00 73.32           H  
+ATOM   1091  HZ1 LYS A  64       2.882  -2.837  13.117  1.00 43.52           H  
+ATOM   1092  HZ2 LYS A  64       1.779  -1.600  12.790  1.00  1.42           H  
+ATOM   1093  HZ3 LYS A  64       3.036  -1.343  13.889  1.00 32.32           H  
+ATOM   1094  N   LEU A  65       1.632   0.173   6.371  1.00 41.12           N  
+ATOM   1095  CA  LEU A  65       1.137  -0.474   5.130  1.00 30.51           C  
+ATOM   1096  C   LEU A  65       2.315  -0.950   4.262  1.00 61.35           C  
+ATOM   1097  O   LEU A  65       2.414  -2.134   3.938  1.00 33.34           O  
+ATOM   1098  CB  LEU A  65       0.230   0.512   4.337  1.00 12.11           C  
+ATOM   1099  CG  LEU A  65      -1.059   0.995   5.074  1.00 41.31           C  
+ATOM   1100  CD1 LEU A  65      -1.774   2.120   4.291  1.00  3.53           C  
+ATOM   1101  CD2 LEU A  65      -2.005  -0.187   5.357  1.00 21.04           C  
+ATOM   1102  H   LEU A  65       1.426   1.125   6.514  1.00 11.53           H  
+ATOM   1103  HA  LEU A  65       0.548  -1.345   5.425  1.00 23.50           H  
+ATOM   1104  HB2 LEU A  65       0.824   1.387   4.091  1.00 34.31           H  
+ATOM   1105  HB3 LEU A  65      -0.073   0.045   3.405  1.00 23.24           H  
+ATOM   1106  HG  LEU A  65      -0.776   1.415   6.030  1.00  2.31           H  
+ATOM   1107 HD11 LEU A  65      -1.085   2.940   4.126  1.00  1.11           H  
+ATOM   1108 HD12 LEU A  65      -2.614   2.482   4.866  1.00 73.13           H  
+ATOM   1109 HD13 LEU A  65      -2.124   1.751   3.342  1.00 33.23           H  
+ATOM   1110 HD21 LEU A  65      -1.499  -0.917   5.976  1.00 74.21           H  
+ATOM   1111 HD22 LEU A  65      -2.301  -0.655   4.425  1.00  1.02           H  
+ATOM   1112 HD23 LEU A  65      -2.885   0.165   5.873  1.00  0.11           H  
+ATOM   1113  N   LEU A  66       3.225  -0.014   3.945  1.00 32.14           N  
+ATOM   1114  CA  LEU A  66       4.451  -0.296   3.173  1.00  2.24           C  
+ATOM   1115  C   LEU A  66       5.446  -1.138   3.997  1.00 50.54           C  
+ATOM   1116  O   LEU A  66       6.239  -1.907   3.440  1.00 30.21           O  
+ATOM   1117  CB  LEU A  66       5.101   1.036   2.739  1.00 55.11           C  
+ATOM   1118  CG  LEU A  66       5.547   1.987   3.924  1.00 63.24           C  
+ATOM   1119  CD1 LEU A  66       7.077   1.989   4.161  1.00  2.51           C  
+ATOM   1120  CD2 LEU A  66       5.003   3.400   3.750  1.00 61.44           C  
+ATOM   1121  H   LEU A  66       3.072   0.906   4.249  1.00 45.34           H  
+ATOM   1122  HA  LEU A  66       4.165  -0.855   2.288  1.00 72.11           H  
+ATOM   1123  HB2 LEU A  66       5.965   0.798   2.122  1.00 50.43           H  
+ATOM   1124  HB3 LEU A  66       4.384   1.561   2.114  1.00 64.04           H  
+ATOM   1125  HG  LEU A  66       5.112   1.606   4.844  1.00 73.21           H  
+ATOM   1126 HD11 LEU A  66       7.412   0.982   4.362  1.00 20.43           H  
+ATOM   1127 HD12 LEU A  66       7.317   2.617   5.012  1.00 65.34           H  
+ATOM   1128 HD13 LEU A  66       7.584   2.369   3.283  1.00  5.52           H  
+ATOM   1129 HD21 LEU A  66       3.921   3.371   3.714  1.00 14.51           H  
+ATOM   1130 HD22 LEU A  66       5.379   3.825   2.829  1.00 40.43           H  
+ATOM   1131 HD23 LEU A  66       5.312   4.019   4.583  1.00 60.43           H  
+ATOM   1132  N   GLU A  67       5.409  -0.946   5.334  1.00 61.33           N  
+ATOM   1133  CA  GLU A  67       6.202  -1.710   6.293  1.00 20.32           C  
+ATOM   1134  C   GLU A  67       5.667  -3.169   6.423  1.00 70.33           C  
+ATOM   1135  O   GLU A  67       6.311  -4.019   7.037  1.00 14.21           O  
+ATOM   1136  CB  GLU A  67       6.239  -0.931   7.640  1.00 60.31           C  
+ATOM   1137  CG  GLU A  67       7.319  -1.382   8.636  1.00  5.51           C  
+ATOM   1138  CD  GLU A  67       7.672  -0.311   9.694  1.00  0.22           C  
+ATOM   1139  OE1 GLU A  67       7.004  -0.251  10.752  1.00 12.43           O  
+ATOM   1140  OE2 GLU A  67       8.607   0.503   9.449  1.00 35.02           O  
+ATOM   1141  H   GLU A  67       4.844  -0.226   5.694  1.00 63.20           H  
+ATOM   1142  HA  GLU A  67       7.213  -1.764   5.901  1.00  4.40           H  
+ATOM   1143  HB2 GLU A  67       6.408   0.120   7.419  1.00 72.51           H  
+ATOM   1144  HB3 GLU A  67       5.271  -1.021   8.119  1.00 21.41           H  
+ATOM   1145  HG2 GLU A  67       6.972  -2.279   9.138  1.00  3.01           H  
+ATOM   1146  HG3 GLU A  67       8.211  -1.624   8.076  1.00 21.43           H  
+ATOM   1147  N   ARG A  68       4.443  -3.433   5.909  1.00 72.34           N  
+ATOM   1148  CA  ARG A  68       3.946  -4.813   5.691  1.00 44.24           C  
+ATOM   1149  C   ARG A  68       4.366  -5.332   4.303  1.00 33.13           C  
+ATOM   1150  O   ARG A  68       4.634  -6.524   4.148  1.00 51.53           O  
+ATOM   1151  CB  ARG A  68       2.409  -4.917   5.849  1.00 61.00           C  
+ATOM   1152  CG  ARG A  68       1.889  -4.564   7.264  1.00 74.43           C  
+ATOM   1153  CD  ARG A  68       0.457  -5.044   7.525  1.00 15.33           C  
+ATOM   1154  NE  ARG A  68       0.353  -6.521   7.464  1.00 34.13           N  
+ATOM   1155  CZ  ARG A  68      -0.536  -7.201   6.728  1.00 42.53           C  
+ATOM   1156  NH1 ARG A  68      -1.425  -6.566   5.998  1.00 63.12           N  
+ATOM   1157  NH2 ARG A  68      -0.537  -8.515   6.724  1.00 44.44           N  
+ATOM   1158  H   ARG A  68       3.860  -2.682   5.674  1.00 13.13           H  
+ATOM   1159  HA  ARG A  68       4.410  -5.448   6.445  1.00 60.53           H  
+ATOM   1160  HB2 ARG A  68       1.941  -4.244   5.136  1.00 62.31           H  
+ATOM   1161  HB3 ARG A  68       2.103  -5.935   5.616  1.00 15.41           H  
+ATOM   1162  HG2 ARG A  68       2.539  -5.009   7.993  1.00 21.15           H  
+ATOM   1163  HG3 ARG A  68       1.920  -3.490   7.385  1.00 44.25           H  
+ATOM   1164  HD2 ARG A  68       0.146  -4.712   8.512  1.00 72.44           H  
+ATOM   1165  HD3 ARG A  68      -0.197  -4.601   6.781  1.00  4.31           H  
+ATOM   1166  HE  ARG A  68       0.990  -7.030   8.012  1.00 64.10           H  
+ATOM   1167 HH11 ARG A  68      -1.437  -5.570   5.977  1.00 25.32           H  
+ATOM   1168 HH12 ARG A  68      -2.087  -7.079   5.440  1.00 33.32           H  
+ATOM   1169 HH21 ARG A  68       0.123  -9.023   7.277  1.00 54.02           H  
+ATOM   1170 HH22 ARG A  68      -1.212  -9.018   6.170  1.00 13.03           H  
+ATOM   1171  N   ILE A  69       4.401  -4.425   3.299  1.00 54.25           N  
+ATOM   1172  CA  ILE A  69       4.773  -4.768   1.902  1.00 44.34           C  
+ATOM   1173  C   ILE A  69       6.237  -5.260   1.827  1.00 21.23           C  
+ATOM   1174  O   ILE A  69       6.538  -6.204   1.071  1.00 71.32           O  
+ATOM   1175  CB  ILE A  69       4.536  -3.551   0.922  1.00 12.41           C  
+ATOM   1176  CG1 ILE A  69       3.031  -3.131   0.948  1.00 64.22           C  
+ATOM   1177  CG2 ILE A  69       5.001  -3.873  -0.530  1.00 11.40           C  
+ATOM   1178  CD1 ILE A  69       2.696  -1.881   0.159  1.00 61.43           C  
+ATOM   1179  H   ILE A  69       4.158  -3.497   3.503  1.00  2.03           H  
+ATOM   1180  HA  ILE A  69       4.118  -5.580   1.586  1.00 13.25           H  
+ATOM   1181  HB  ILE A  69       5.131  -2.718   1.282  1.00 60.22           H  
+ATOM   1182 HG12 ILE A  69       2.427  -3.936   0.547  1.00  3.14           H  
+ATOM   1183 HG13 ILE A  69       2.731  -2.955   1.974  1.00 33.31           H  
+ATOM   1184 HG21 ILE A  69       4.831  -3.018  -1.173  1.00 53.14           H  
+ATOM   1185 HG22 ILE A  69       4.449  -4.721  -0.910  1.00  4.02           H  
+ATOM   1186 HG23 ILE A  69       6.060  -4.111  -0.528  1.00 10.30           H  
+ATOM   1187 HD11 ILE A  69       2.936  -2.032  -0.886  1.00 41.12           H  
+ATOM   1188 HD12 ILE A  69       3.266  -1.048   0.543  1.00 52.43           H  
+ATOM   1189 HD13 ILE A  69       1.643  -1.669   0.255  1.00 64.33           H  
+ATOM   1190  N   ARG A  70       7.126  -4.644   2.658  1.00 14.03           N  
+ATOM   1191  CA  ARG A  70       8.544  -5.064   2.786  1.00 10.35           C  
+ATOM   1192  C   ARG A  70       8.615  -6.567   3.143  1.00 54.21           C  
+ATOM   1193  O   ARG A  70       9.404  -7.302   2.573  1.00 72.15           O  
+ATOM   1194  CB  ARG A  70       9.328  -4.245   3.874  1.00 71.21           C  
+ATOM   1195  CG  ARG A  70       8.847  -4.525   5.317  1.00 25.10           C  
+ATOM   1196  CD  ARG A  70       9.700  -3.955   6.451  1.00 23.01           C  
+ATOM   1197  NE  ARG A  70       9.112  -4.347   7.754  1.00 14.22           N  
+ATOM   1198  CZ  ARG A  70       9.653  -4.154   8.965  1.00 70.01           C  
+ATOM   1199  NH1 ARG A  70      10.825  -3.559   9.116  1.00 52.50           N  
+ATOM   1200  NH2 ARG A  70       9.001  -4.558  10.033  1.00 52.51           N  
+ATOM   1201  H   ARG A  70       6.811  -3.889   3.196  1.00 33.25           H  
+ATOM   1202  HA  ARG A  70       9.017  -4.902   1.818  1.00 33.45           H  
+ATOM   1203  HB2 ARG A  70      10.383  -4.496   3.802  1.00 45.20           H  
+ATOM   1204  HB3 ARG A  70       9.213  -3.183   3.673  1.00 74.40           H  
+ATOM   1205  HG2 ARG A  70       7.847  -4.130   5.422  1.00 44.33           H  
+ATOM   1206  HG3 ARG A  70       8.794  -5.603   5.449  1.00 21.51           H  
+ATOM   1207  HD2 ARG A  70      10.705  -4.354   6.379  1.00 22.12           H  
+ATOM   1208  HD3 ARG A  70       9.721  -2.878   6.383  1.00 52.34           H  
+ATOM   1209  HE  ARG A  70       8.230  -4.779   7.716  1.00 71.41           H  
+ATOM   1210 HH11 ARG A  70      11.328  -3.237   8.311  1.00 23.41           H  
+ATOM   1211 HH12 ARG A  70      11.214  -3.427  10.027  1.00 10.42           H  
+ATOM   1212 HH21 ARG A  70       8.106  -4.999   9.940  1.00 51.13           H  
+ATOM   1213 HH22 ARG A  70       9.394  -4.422  10.945  1.00 62.43           H  
+ATOM   1214  N   GLU A  71       7.715  -7.001   4.054  1.00  1.31           N  
+ATOM   1215  CA  GLU A  71       7.687  -8.365   4.598  1.00 65.45           C  
+ATOM   1216  C   GLU A  71       7.317  -9.360   3.489  1.00 71.15           C  
+ATOM   1217  O   GLU A  71       7.798 -10.500   3.482  1.00 14.24           O  
+ATOM   1218  CB  GLU A  71       6.668  -8.449   5.767  1.00  2.04           C  
+ATOM   1219  CG  GLU A  71       6.939  -7.483   6.940  1.00 14.11           C  
+ATOM   1220  CD  GLU A  71       5.863  -7.546   8.041  1.00 65.44           C  
+ATOM   1221  OE1 GLU A  71       5.685  -8.626   8.641  1.00 24.22           O  
+ATOM   1222  OE2 GLU A  71       5.191  -6.526   8.314  1.00 54.03           O  
+ATOM   1223  H   GLU A  71       7.025  -6.374   4.358  1.00 14.43           H  
+ATOM   1224  HA  GLU A  71       8.679  -8.601   4.977  1.00 43.52           H  
+ATOM   1225  HB2 GLU A  71       5.675  -8.231   5.379  1.00 54.45           H  
+ATOM   1226  HB3 GLU A  71       6.663  -9.464   6.161  1.00 54.45           H  
+ATOM   1227  HG2 GLU A  71       7.900  -7.732   7.380  1.00 32.31           H  
+ATOM   1228  HG3 GLU A  71       6.990  -6.470   6.545  1.00 61.33           H  
+ATOM   1229  N   LYS A  72       6.500  -8.879   2.521  1.00 33.31           N  
+ATOM   1230  CA  LYS A  72       6.000  -9.702   1.414  1.00 50.44           C  
+ATOM   1231  C   LYS A  72       7.133  -9.925   0.399  1.00 20.13           C  
+ATOM   1232  O   LYS A  72       7.346 -11.041  -0.071  1.00 33.42           O  
+ATOM   1233  CB  LYS A  72       4.769  -9.027   0.732  1.00 22.34           C  
+ATOM   1234  CG  LYS A  72       3.704  -8.464   1.704  1.00 31.44           C  
+ATOM   1235  CD  LYS A  72       3.100  -9.515   2.670  1.00 53.02           C  
+ATOM   1236  CE  LYS A  72       2.081  -8.885   3.638  1.00 45.03           C  
+ATOM   1237  NZ  LYS A  72       1.484  -9.888   4.559  1.00 53.30           N  
+ATOM   1238  H   LYS A  72       6.255  -7.922   2.544  1.00  1.21           H  
+ATOM   1239  HA  LYS A  72       5.694 -10.661   1.820  1.00 14.35           H  
+ATOM   1240  HB2 LYS A  72       5.122  -8.197   0.118  1.00 74.20           H  
+ATOM   1241  HB3 LYS A  72       4.289  -9.750   0.078  1.00 52.03           H  
+ATOM   1242  HG2 LYS A  72       4.173  -7.688   2.301  1.00 74.12           H  
+ATOM   1243  HG3 LYS A  72       2.903  -8.018   1.122  1.00 33.33           H  
+ATOM   1244  HD2 LYS A  72       2.604 -10.290   2.092  1.00 30.22           H  
+ATOM   1245  HD3 LYS A  72       3.902  -9.966   3.251  1.00 43.24           H  
+ATOM   1246  HE2 LYS A  72       2.574  -8.125   4.230  1.00 74.02           H  
+ATOM   1247  HE3 LYS A  72       1.283  -8.425   3.063  1.00  2.40           H  
+ATOM   1248  HZ1 LYS A  72       1.069 -10.671   4.016  1.00 21.15           H  
+ATOM   1249  HZ2 LYS A  72       0.730  -9.445   5.123  1.00 31.43           H  
+ATOM   1250  HZ3 LYS A  72       2.209 -10.263   5.201  1.00  5.44           H  
+ATOM   1251  N   ILE A  73       7.885  -8.848   0.098  1.00 34.23           N  
+ATOM   1252  CA  ILE A  73       8.993  -8.900  -0.870  1.00 61.13           C  
+ATOM   1253  C   ILE A  73      10.257  -9.550  -0.251  1.00 14.41           C  
+ATOM   1254  O   ILE A  73      11.164  -9.952  -0.980  1.00 45.01           O  
+ATOM   1255  CB  ILE A  73       9.290  -7.474  -1.507  1.00  4.34           C  
+ATOM   1256  CG1 ILE A  73       9.782  -6.405  -0.456  1.00 22.41           C  
+ATOM   1257  CG2 ILE A  73       8.039  -6.958  -2.268  1.00 75.52           C  
+ATOM   1258  CD1 ILE A  73      11.275  -6.400  -0.174  1.00 13.34           C  
+ATOM   1259  H   ILE A  73       7.688  -7.996   0.542  1.00 60.31           H  
+ATOM   1260  HA  ILE A  73       8.669  -9.553  -1.683  1.00 24.53           H  
+ATOM   1261  HB  ILE A  73      10.071  -7.613  -2.252  1.00 62.15           H  
+ATOM   1262 HG12 ILE A  73       9.529  -5.408  -0.788  1.00 11.44           H  
+ATOM   1263 HG13 ILE A  73       9.278  -6.582   0.486  1.00 60.45           H  
+ATOM   1264 HG21 ILE A  73       8.259  -6.002  -2.730  1.00 22.12           H  
+ATOM   1265 HG22 ILE A  73       7.216  -6.837  -1.576  1.00 34.05           H  
+ATOM   1266 HG23 ILE A  73       7.756  -7.668  -3.037  1.00 34.43           H  
+ATOM   1267 HD11 ILE A  73      11.494  -5.644   0.564  1.00 43.52           H  
+ATOM   1268 HD12 ILE A  73      11.818  -6.184  -1.082  1.00 55.22           H  
+ATOM   1269 HD13 ILE A  73      11.576  -7.365   0.207  1.00 53.45           H  
+ATOM   1270  N   GLU A  74      10.328  -9.600   1.100  1.00 13.14           N  
+ATOM   1271  CA  GLU A  74      11.404 -10.318   1.819  1.00 22.35           C  
+ATOM   1272  C   GLU A  74      11.200 -11.833   1.698  1.00 12.41           C  
+ATOM   1273  O   GLU A  74      12.120 -12.560   1.302  1.00 60.14           O  
+ATOM   1274  CB  GLU A  74      11.471  -9.912   3.325  1.00 71.42           C  
+ATOM   1275  CG  GLU A  74      12.047  -8.508   3.610  1.00 34.30           C  
+ATOM   1276  CD  GLU A  74      13.485  -8.309   3.088  1.00 61.34           C  
+ATOM   1277  OE1 GLU A  74      13.709  -7.456   2.199  1.00 34.51           O  
+ATOM   1278  OE2 GLU A  74      14.398  -9.024   3.556  1.00 43.02           O  
+ATOM   1279  H   GLU A  74       9.640  -9.140   1.623  1.00 60.14           H  
+ATOM   1280  HA  GLU A  74      12.347 -10.055   1.342  1.00 15.42           H  
+ATOM   1281  HB2 GLU A  74      10.467  -9.949   3.737  1.00 15.04           H  
+ATOM   1282  HB3 GLU A  74      12.083 -10.638   3.859  1.00 20.43           H  
+ATOM   1283  HG2 GLU A  74      11.396  -7.773   3.152  1.00 51.52           H  
+ATOM   1284  HG3 GLU A  74      12.048  -8.346   4.684  1.00 25.52           H  
+ATOM   1285  N   ARG A  75       9.980 -12.301   2.038  1.00 23.43           N  
+ATOM   1286  CA  ARG A  75       9.667 -13.740   2.059  1.00 14.03           C  
+ATOM   1287  C   ARG A  75       9.629 -14.343   0.640  1.00 24.14           C  
+ATOM   1288  O   ARG A  75      10.032 -15.492   0.446  1.00 40.31           O  
+ATOM   1289  CB  ARG A  75       8.333 -14.010   2.802  1.00 72.43           C  
+ATOM   1290  CG  ARG A  75       7.084 -13.340   2.179  1.00 23.33           C  
+ATOM   1291  CD  ARG A  75       5.775 -13.798   2.826  1.00 71.34           C  
+ATOM   1292  NE  ARG A  75       5.595 -15.250   2.670  1.00  1.23           N  
+ATOM   1293  CZ  ARG A  75       4.822 -16.022   3.434  1.00 64.23           C  
+ATOM   1294  NH1 ARG A  75       4.117 -15.510   4.429  1.00 12.25           N  
+ATOM   1295  NH2 ARG A  75       4.756 -17.318   3.194  1.00 33.13           N  
+ATOM   1296  H   ARG A  75       9.279 -11.658   2.297  1.00 35.43           H  
+ATOM   1297  HA  ARG A  75      10.466 -14.231   2.610  1.00  2.22           H  
+ATOM   1298  HB2 ARG A  75       8.165 -15.083   2.837  1.00 51.33           H  
+ATOM   1299  HB3 ARG A  75       8.434 -13.651   3.823  1.00 31.52           H  
+ATOM   1300  HG2 ARG A  75       7.172 -12.265   2.292  1.00 73.23           H  
+ATOM   1301  HG3 ARG A  75       7.053 -13.576   1.117  1.00 73.20           H  
+ATOM   1302  HD2 ARG A  75       5.790 -13.542   3.881  1.00 31.42           H  
+ATOM   1303  HD3 ARG A  75       4.943 -13.288   2.347  1.00 74.33           H  
+ATOM   1304  HE  ARG A  75       6.086 -15.674   1.930  1.00 72.21           H  
+ATOM   1305 HH11 ARG A  75       4.161 -14.527   4.623  1.00  1.54           H  
+ATOM   1306 HH12 ARG A  75       3.537 -16.101   4.995  1.00 64.11           H  
+ATOM   1307 HH21 ARG A  75       5.290 -17.720   2.447  1.00 34.30           H  
+ATOM   1308 HH22 ARG A  75       4.177 -17.906   3.762  1.00 13.54           H  
+ATOM   1309  N   GLU A  76       9.141 -13.563  -0.341  1.00 14.12           N  
+ATOM   1310  CA  GLU A  76       8.996 -14.028  -1.731  1.00 74.35           C  
+ATOM   1311  C   GLU A  76      10.223 -13.631  -2.564  1.00 33.33           C  
+ATOM   1312  O   GLU A  76      10.909 -14.491  -3.124  1.00 32.34           O  
+ATOM   1313  CB  GLU A  76       7.709 -13.440  -2.361  1.00 53.54           C  
+ATOM   1314  CG  GLU A  76       6.399 -13.742  -1.599  1.00 20.03           C  
+ATOM   1315  CD  GLU A  76       6.124 -15.244  -1.419  1.00 74.34           C  
+ATOM   1316  OE1 GLU A  76       6.113 -15.727  -0.265  1.00 32.51           O  
+ATOM   1317  OE2 GLU A  76       5.927 -15.952  -2.432  1.00 42.41           O  
+ATOM   1318  H   GLU A  76       8.869 -12.645  -0.122  1.00 74.30           H  
+ATOM   1319  HA  GLU A  76       8.916 -15.115  -1.724  1.00 41.40           H  
+ATOM   1320  HB2 GLU A  76       7.815 -12.361  -2.421  1.00 24.14           H  
+ATOM   1321  HB3 GLU A  76       7.609 -13.831  -3.370  1.00 43.04           H  
+ATOM   1322  HG2 GLU A  76       6.452 -13.266  -0.621  1.00 73.41           H  
+ATOM   1323  HG3 GLU A  76       5.570 -13.304  -2.146  1.00 43.41           H  
+ATOM   1324  N   GLY A  77      10.487 -12.308  -2.640  1.00 64.34           N  
+ATOM   1325  CA  GLY A  77      11.595 -11.767  -3.441  1.00 51.04           C  
+ATOM   1326  C   GLY A  77      11.458 -12.033  -4.933  1.00 71.52           C  
+ATOM   1327  O   GLY A  77      12.454 -12.047  -5.658  1.00 45.11           O  
+ATOM   1328  H   GLY A  77       9.930 -11.686  -2.131  1.00 10.14           H  
+ATOM   1329  HA2 GLY A  77      11.639 -10.695  -3.286  1.00 74.14           H  
+ATOM   1330  HA3 GLY A  77      12.522 -12.203  -3.093  1.00 21.23           H  
+ATOM   1331  N   SER A  78      10.212 -12.212  -5.384  1.00 12.11           N  
+ATOM   1332  CA  SER A  78       9.898 -12.629  -6.756  1.00  5.13           C  
+ATOM   1333  C   SER A  78       9.516 -11.422  -7.630  1.00 51.32           C  
+ATOM   1334  O   SER A  78       9.005 -10.418  -7.125  1.00 54.43           O  
+ATOM   1335  CB  SER A  78       8.745 -13.650  -6.708  1.00 50.35           C  
+ATOM   1336  OG  SER A  78       9.074 -14.751  -5.873  1.00 24.51           O  
+ATOM   1337  H   SER A  78       9.464 -12.031  -4.776  1.00 34.53           H  
+ATOM   1338  HA  SER A  78      10.777 -13.109  -7.183  1.00 11.41           H  
+ATOM   1339  HB2 SER A  78       7.854 -13.178  -6.311  1.00 31.43           H  
+ATOM   1340  HB3 SER A  78       8.537 -14.018  -7.704  1.00 51.45           H  
+ATOM   1341  HG  SER A  78       9.840 -14.526  -5.334  1.00 24.23           H  
+ATOM   1342  N   SER A  79       9.771 -11.554  -8.948  1.00  3.12           N  
+ATOM   1343  CA  SER A  79       9.424 -10.540  -9.964  1.00 23.43           C  
+ATOM   1344  C   SER A  79       7.897 -10.426 -10.129  1.00 31.15           C  
+ATOM   1345  O   SER A  79       7.395  -9.370 -10.516  1.00 13.44           O  
+ATOM   1346  CB  SER A  79      10.093 -10.895 -11.317  1.00 74.51           C  
+ATOM   1347  OG  SER A  79       9.889  -9.888 -12.300  1.00 34.32           O  
+ATOM   1348  H   SER A  79      10.223 -12.367  -9.249  1.00 63.41           H  
+ATOM   1349  HA  SER A  79       9.814  -9.585  -9.622  1.00 14.12           H  
+ATOM   1350  HB2 SER A  79      11.159 -11.008 -11.172  1.00 75.45           H  
+ATOM   1351  HB3 SER A  79       9.690 -11.830 -11.689  1.00 41.02           H  
+ATOM   1352  HG  SER A  79       8.964  -9.608 -12.296  1.00 73.14           H  
+ATOM   1353  N   GLU A  80       7.177 -11.528  -9.825  1.00 42.23           N  
+ATOM   1354  CA  GLU A  80       5.712 -11.575  -9.873  1.00 54.34           C  
+ATOM   1355  C   GLU A  80       5.146 -10.832  -8.649  1.00 11.10           C  
+ATOM   1356  O   GLU A  80       4.763 -11.455  -7.670  1.00 31.24           O  
+ATOM   1357  CB  GLU A  80       5.217 -13.056  -9.881  1.00 51.33           C  
+ATOM   1358  CG  GLU A  80       3.709 -13.239 -10.173  1.00 60.00           C  
+ATOM   1359  CD  GLU A  80       3.243 -12.643 -11.513  1.00  3.52           C  
+ATOM   1360  OE1 GLU A  80       3.423 -13.299 -12.561  1.00 53.32           O  
+ATOM   1361  OE2 GLU A  80       2.695 -11.514 -11.528  1.00 75.30           O  
+ATOM   1362  H   GLU A  80       7.653 -12.330  -9.540  1.00 14.23           H  
+ATOM   1363  HA  GLU A  80       5.378 -11.079 -10.785  1.00 50.02           H  
+ATOM   1364  HB2 GLU A  80       5.782 -13.631 -10.596  1.00 71.12           H  
+ATOM   1365  HB3 GLU A  80       5.412 -13.479  -8.903  1.00 54.14           H  
+ATOM   1366  HG2 GLU A  80       3.482 -14.302 -10.170  1.00 62.21           H  
+ATOM   1367  HG3 GLU A  80       3.144 -12.772  -9.368  1.00 33.24           H  
+ATOM   1368  N   VAL A  81       5.162  -9.496  -8.698  1.00 52.45           N  
+ATOM   1369  CA  VAL A  81       4.718  -8.633  -7.587  1.00 62.12           C  
+ATOM   1370  C   VAL A  81       3.839  -7.497  -8.134  1.00  3.21           C  
+ATOM   1371  O   VAL A  81       4.161  -6.876  -9.153  1.00 41.43           O  
+ATOM   1372  CB  VAL A  81       5.947  -8.065  -6.773  1.00 42.32           C  
+ATOM   1373  CG1 VAL A  81       6.983  -7.397  -7.704  1.00  0.43           C  
+ATOM   1374  CG2 VAL A  81       5.499  -7.096  -5.643  1.00 24.13           C  
+ATOM   1375  H   VAL A  81       5.495  -9.065  -9.510  1.00 21.32           H  
+ATOM   1376  HA  VAL A  81       4.113  -9.238  -6.905  1.00 53.12           H  
+ATOM   1377  HB  VAL A  81       6.440  -8.913  -6.299  1.00 72.53           H  
+ATOM   1378 HG11 VAL A  81       6.532  -6.549  -8.207  1.00 64.42           H  
+ATOM   1379 HG12 VAL A  81       7.323  -8.110  -8.448  1.00 44.41           H  
+ATOM   1380 HG13 VAL A  81       7.834  -7.058  -7.127  1.00 23.42           H  
+ATOM   1381 HG21 VAL A  81       4.995  -6.239  -6.072  1.00  3.31           H  
+ATOM   1382 HG22 VAL A  81       6.364  -6.758  -5.083  1.00 21.21           H  
+ATOM   1383 HG23 VAL A  81       4.822  -7.608  -4.970  1.00 15.10           H  
+ATOM   1384  N   GLU A  82       2.713  -7.267  -7.455  1.00 11.03           N  
+ATOM   1385  CA  GLU A  82       1.741  -6.237  -7.793  1.00 75.30           C  
+ATOM   1386  C   GLU A  82       1.278  -5.577  -6.491  1.00 42.23           C  
+ATOM   1387  O   GLU A  82       0.642  -6.231  -5.662  1.00 42.43           O  
+ATOM   1388  CB  GLU A  82       0.530  -6.865  -8.531  1.00 22.12           C  
+ATOM   1389  CG  GLU A  82      -0.532  -5.839  -8.989  1.00  2.33           C  
+ATOM   1390  CD  GLU A  82      -1.832  -6.499  -9.456  1.00 72.31           C  
+ATOM   1391  OE1 GLU A  82      -1.868  -7.041 -10.580  1.00  2.15           O  
+ATOM   1392  OE2 GLU A  82      -2.826  -6.491  -8.698  1.00 73.10           O  
+ATOM   1393  H   GLU A  82       2.531  -7.823  -6.671  1.00 12.11           H  
+ATOM   1394  HA  GLU A  82       2.213  -5.493  -8.438  1.00 63.33           H  
+ATOM   1395  HB2 GLU A  82       0.893  -7.395  -9.410  1.00 51.03           H  
+ATOM   1396  HB3 GLU A  82       0.056  -7.585  -7.871  1.00 10.23           H  
+ATOM   1397  HG2 GLU A  82      -0.749  -5.169  -8.161  1.00 25.31           H  
+ATOM   1398  HG3 GLU A  82      -0.124  -5.255  -9.809  1.00  2.02           H  
+ATOM   1399  N   VAL A  83       1.633  -4.305  -6.297  1.00 40.35           N  
+ATOM   1400  CA  VAL A  83       1.101  -3.483  -5.201  1.00 10.14           C  
+ATOM   1401  C   VAL A  83       0.000  -2.619  -5.785  1.00 55.31           C  
+ATOM   1402  O   VAL A  83       0.192  -1.968  -6.801  1.00 71.52           O  
+ATOM   1403  CB  VAL A  83       2.204  -2.586  -4.523  1.00 55.31           C  
+ATOM   1404  CG1 VAL A  83       1.605  -1.720  -3.380  1.00 24.52           C  
+ATOM   1405  CG2 VAL A  83       3.381  -3.455  -4.012  1.00 44.22           C  
+ATOM   1406  H   VAL A  83       2.273  -3.898  -6.911  1.00  1.45           H  
+ATOM   1407  HA  VAL A  83       0.657  -4.142  -4.454  1.00 25.43           H  
+ATOM   1408  HB  VAL A  83       2.594  -1.910  -5.282  1.00 15.31           H  
+ATOM   1409 HG11 VAL A  83       0.814  -1.091  -3.770  1.00 22.32           H  
+ATOM   1410 HG12 VAL A  83       2.378  -1.093  -2.947  1.00 44.23           H  
+ATOM   1411 HG13 VAL A  83       1.202  -2.367  -2.612  1.00 22.32           H  
+ATOM   1412 HG21 VAL A  83       4.145  -2.823  -3.572  1.00 75.22           H  
+ATOM   1413 HG22 VAL A  83       3.816  -4.010  -4.839  1.00 25.14           H  
+ATOM   1414 HG23 VAL A  83       3.021  -4.153  -3.269  1.00 31.13           H  
+ATOM   1415  N   ASN A  84      -1.147  -2.615  -5.132  1.00 11.51           N  
+ATOM   1416  CA  ASN A  84      -2.392  -2.180  -5.735  1.00 20.03           C  
+ATOM   1417  C   ASN A  84      -3.154  -1.343  -4.711  1.00 13.54           C  
+ATOM   1418  O   ASN A  84      -3.725  -1.875  -3.764  1.00  4.32           O  
+ATOM   1419  CB  ASN A  84      -3.147  -3.469  -6.140  1.00 55.43           C  
+ATOM   1420  CG  ASN A  84      -4.364  -3.265  -7.017  1.00 34.51           C  
+ATOM   1421  OD1 ASN A  84      -5.035  -2.244  -6.979  1.00 61.03           O  
+ATOM   1422  ND2 ASN A  84      -4.647  -4.276  -7.804  1.00 40.13           N  
+ATOM   1423  H   ASN A  84      -1.160  -2.911  -4.201  1.00 11.02           H  
+ATOM   1424  HA  ASN A  84      -2.188  -1.581  -6.624  1.00 72.31           H  
+ATOM   1425  HB2 ASN A  84      -2.458  -4.113  -6.680  1.00 41.11           H  
+ATOM   1426  HB3 ASN A  84      -3.461  -3.988  -5.241  1.00 60.23           H  
+ATOM   1427 HD21 ASN A  84      -4.046  -5.061  -7.758  1.00 24.41           H  
+ATOM   1428 HD22 ASN A  84      -5.425  -4.212  -8.393  1.00 21.24           H  
+ATOM   1429  N   VAL A  85      -3.163  -0.024  -4.917  1.00 70.41           N  
+ATOM   1430  CA  VAL A  85      -3.768   0.924  -3.982  1.00 14.15           C  
+ATOM   1431  C   VAL A  85      -5.121   1.370  -4.535  1.00 54.43           C  
+ATOM   1432  O   VAL A  85      -5.211   1.842  -5.667  1.00 50.40           O  
+ATOM   1433  CB  VAL A  85      -2.837   2.161  -3.737  1.00 21.43           C  
+ATOM   1434  CG1 VAL A  85      -3.442   3.130  -2.686  1.00 12.42           C  
+ATOM   1435  CG2 VAL A  85      -1.411   1.709  -3.325  1.00 71.42           C  
+ATOM   1436  H   VAL A  85      -2.749   0.329  -5.729  1.00 40.23           H  
+ATOM   1437  HA  VAL A  85      -3.920   0.421  -3.024  1.00 30.04           H  
+ATOM   1438  HB  VAL A  85      -2.756   2.703  -4.678  1.00 52.41           H  
+ATOM   1439 HG11 VAL A  85      -3.561   2.614  -1.742  1.00 61.21           H  
+ATOM   1440 HG12 VAL A  85      -4.411   3.481  -3.023  1.00 32.35           H  
+ATOM   1441 HG13 VAL A  85      -2.787   3.984  -2.550  1.00 42.31           H  
+ATOM   1442 HG21 VAL A  85      -1.459   1.155  -2.397  1.00 24.44           H  
+ATOM   1443 HG22 VAL A  85      -0.776   2.576  -3.191  1.00 44.20           H  
+ATOM   1444 HG23 VAL A  85      -0.989   1.077  -4.099  1.00 23.44           H  
+ATOM   1445  N   HIS A  86      -6.168   1.167  -3.734  1.00 34.22           N  
+ATOM   1446  CA  HIS A  86      -7.538   1.579  -4.053  1.00 71.14           C  
+ATOM   1447  C   HIS A  86      -7.913   2.738  -3.120  1.00 45.42           C  
+ATOM   1448  O   HIS A  86      -7.436   2.775  -1.991  1.00 41.14           O  
+ATOM   1449  CB  HIS A  86      -8.514   0.393  -3.870  1.00 10.24           C  
+ATOM   1450  CG  HIS A  86      -8.117  -0.869  -4.603  1.00 65.30           C  
+ATOM   1451  ND1 HIS A  86      -8.529  -1.156  -5.882  1.00 20.24           N  
+ATOM   1452  CD2 HIS A  86      -7.350  -1.923  -4.218  1.00 63.32           C  
+ATOM   1453  CE1 HIS A  86      -8.046  -2.324  -6.245  1.00 24.22           C  
+ATOM   1454  NE2 HIS A  86      -7.323  -2.812  -5.257  1.00 12.54           N  
+ATOM   1455  H   HIS A  86      -6.009   0.739  -2.869  1.00 53.43           H  
+ATOM   1456  HA  HIS A  86      -7.575   1.923  -5.085  1.00 15.32           H  
+ATOM   1457  HB2 HIS A  86      -8.586   0.151  -2.817  1.00 33.04           H  
+ATOM   1458  HB3 HIS A  86      -9.496   0.682  -4.224  1.00 35.11           H  
+ATOM   1459  HD1 HIS A  86      -9.086  -0.580  -6.450  1.00 25.32           H  
+ATOM   1460  HD2 HIS A  86      -6.839  -2.035  -3.271  1.00 63.51           H  
+ATOM   1461  HE1 HIS A  86      -8.205  -2.799  -7.202  1.00  4.14           H  
+ATOM   1462  HE2 HIS A  86      -6.673  -3.537  -5.352  1.00 37.80           H  
+ATOM   1463  N   SER A  87      -8.737   3.683  -3.597  1.00 12.11           N  
+ATOM   1464  CA  SER A  87      -9.246   4.793  -2.768  1.00 42.02           C  
+ATOM   1465  C   SER A  87     -10.538   5.338  -3.395  1.00 73.35           C  
+ATOM   1466  O   SER A  87     -10.495   6.049  -4.406  1.00 31.51           O  
+ATOM   1467  CB  SER A  87      -8.179   5.908  -2.625  1.00 64.14           C  
+ATOM   1468  OG  SER A  87      -7.817   6.443  -3.884  1.00  0.13           O  
+ATOM   1469  H   SER A  87      -9.009   3.638  -4.539  1.00 44.34           H  
+ATOM   1470  HA  SER A  87      -9.480   4.400  -1.780  1.00 41.41           H  
+ATOM   1471  HB2 SER A  87      -8.564   6.710  -2.008  1.00 71.42           H  
+ATOM   1472  HB3 SER A  87      -7.291   5.499  -2.156  1.00  2.40           H  
+ATOM   1473  HG  SER A  87      -7.711   5.724  -4.516  1.00 62.00           H  
+ATOM   1474  N   GLY A  88     -11.688   4.979  -2.796  1.00 71.40           N  
+ATOM   1475  CA  GLY A  88     -13.006   5.377  -3.308  1.00 72.31           C  
+ATOM   1476  C   GLY A  88     -13.270   4.889  -4.740  1.00 44.10           C  
+ATOM   1477  O   GLY A  88     -13.940   5.575  -5.518  1.00 40.11           O  
+ATOM   1478  H   GLY A  88     -11.641   4.419  -1.995  1.00 51.14           H  
+ATOM   1479  HA2 GLY A  88     -13.765   4.969  -2.652  1.00 23.22           H  
+ATOM   1480  HA3 GLY A  88     -13.080   6.457  -3.288  1.00 70.25           H  
+ATOM   1481  N   GLY A  89     -12.723   3.701  -5.074  1.00 43.44           N  
+ATOM   1482  CA  GLY A  89     -12.878   3.099  -6.405  1.00 52.54           C  
+ATOM   1483  C   GLY A  89     -11.660   3.301  -7.302  1.00  1.42           C  
+ATOM   1484  O   GLY A  89     -11.504   2.589  -8.300  1.00 44.44           O  
+ATOM   1485  H   GLY A  89     -12.209   3.221  -4.395  1.00 14.00           H  
+ATOM   1486  HA2 GLY A  89     -13.038   2.039  -6.281  1.00 73.51           H  
+ATOM   1487  HA3 GLY A  89     -13.750   3.517  -6.898  1.00 55.12           H  
+ATOM   1488  N   GLN A  90     -10.795   4.272  -6.951  1.00 73.42           N  
+ATOM   1489  CA  GLN A  90      -9.622   4.641  -7.772  1.00 34.33           C  
+ATOM   1490  C   GLN A  90      -8.464   3.660  -7.524  1.00 11.42           C  
+ATOM   1491  O   GLN A  90      -8.002   3.540  -6.397  1.00 61.04           O  
+ATOM   1492  CB  GLN A  90      -9.184   6.084  -7.428  1.00 73.04           C  
+ATOM   1493  CG  GLN A  90     -10.287   7.143  -7.623  1.00 61.40           C  
+ATOM   1494  CD  GLN A  90      -9.898   8.549  -7.143  1.00 54.15           C  
+ATOM   1495  OE1 GLN A  90     -10.316   9.554  -7.730  1.00 23.42           O  
+ATOM   1496  NE2 GLN A  90      -9.139   8.642  -6.051  1.00 71.41           N  
+ATOM   1497  H   GLN A  90     -10.951   4.767  -6.116  1.00 35.23           H  
+ATOM   1498  HA  GLN A  90      -9.915   4.605  -8.821  1.00 55.11           H  
+ATOM   1499  HB2 GLN A  90      -8.866   6.116  -6.391  1.00 42.53           H  
+ATOM   1500  HB3 GLN A  90      -8.338   6.354  -8.058  1.00 34.44           H  
+ATOM   1501  HG2 GLN A  90     -10.528   7.199  -8.677  1.00 13.02           H  
+ATOM   1502  HG3 GLN A  90     -11.167   6.831  -7.075  1.00 40.35           H  
+ATOM   1503 HE21 GLN A  90      -8.863   7.815  -5.596  1.00 55.44           H  
+ATOM   1504 HE22 GLN A  90      -8.897   9.537  -5.740  1.00 22.22           H  
+ATOM   1505  N   THR A  91      -7.980   3.009  -8.591  1.00 54.33           N  
+ATOM   1506  CA  THR A  91      -6.996   1.917  -8.504  1.00 23.13           C  
+ATOM   1507  C   THR A  91      -5.672   2.306  -9.206  1.00 70.33           C  
+ATOM   1508  O   THR A  91      -5.688   2.945 -10.270  1.00 65.04           O  
+ATOM   1509  CB  THR A  91      -7.607   0.633  -9.145  1.00  2.22           C  
+ATOM   1510  OG1 THR A  91      -8.829   0.292  -8.456  1.00 64.21           O  
+ATOM   1511  CG2 THR A  91      -6.652  -0.571  -9.105  1.00 40.12           C  
+ATOM   1512  H   THR A  91      -8.286   3.286  -9.483  1.00  1.21           H  
+ATOM   1513  HA  THR A  91      -6.793   1.708  -7.455  1.00 54.12           H  
+ATOM   1514  HB  THR A  91      -7.851   0.848 -10.182  1.00 32.33           H  
+ATOM   1515  HG1 THR A  91      -9.511   0.939  -8.675  1.00 54.03           H  
+ATOM   1516 HG21 THR A  91      -7.116  -1.422  -9.588  1.00 63.13           H  
+ATOM   1517 HG22 THR A  91      -6.431  -0.822  -8.079  1.00  3.54           H  
+ATOM   1518 HG23 THR A  91      -5.727  -0.331  -9.622  1.00 53.52           H  
+ATOM   1519  N   TRP A  92      -4.531   1.935  -8.575  1.00 31.31           N  
+ATOM   1520  CA  TRP A  92      -3.164   2.124  -9.118  1.00 12.40           C  
+ATOM   1521  C   TRP A  92      -2.358   0.828  -8.889  1.00 12.53           C  
+ATOM   1522  O   TRP A  92      -2.257   0.370  -7.750  1.00 43.05           O  
+ATOM   1523  CB  TRP A  92      -2.439   3.299  -8.402  1.00 15.13           C  
+ATOM   1524  CG  TRP A  92      -3.109   4.650  -8.554  1.00 65.53           C  
+ATOM   1525  CD1 TRP A  92      -2.965   5.529  -9.590  1.00 71.11           C  
+ATOM   1526  CD2 TRP A  92      -4.021   5.274  -7.635  1.00  1.50           C  
+ATOM   1527  NE1 TRP A  92      -3.730   6.649  -9.373  1.00 31.52           N  
+ATOM   1528  CE2 TRP A  92      -4.386   6.517  -8.182  1.00 22.14           C  
+ATOM   1529  CE3 TRP A  92      -4.561   4.897  -6.408  1.00 20.43           C  
+ATOM   1530  CZ2 TRP A  92      -5.265   7.384  -7.544  1.00  3.32           C  
+ATOM   1531  CZ3 TRP A  92      -5.432   5.754  -5.776  1.00 21.35           C  
+ATOM   1532  CH2 TRP A  92      -5.779   6.986  -6.343  1.00 11.03           C  
+ATOM   1533  H   TRP A  92      -4.611   1.516  -7.692  1.00  1.00           H  
+ATOM   1534  HA  TRP A  92      -3.229   2.327 -10.185  1.00  5.24           H  
+ATOM   1535  HB2 TRP A  92      -2.377   3.080  -7.342  1.00 21.14           H  
+ATOM   1536  HB3 TRP A  92      -1.429   3.385  -8.793  1.00 52.23           H  
+ATOM   1537  HD1 TRP A  92      -2.336   5.356 -10.451  1.00 73.02           H  
+ATOM   1538  HE1 TRP A  92      -3.792   7.419  -9.975  1.00  4.41           H  
+ATOM   1539  HE3 TRP A  92      -4.304   3.949  -5.952  1.00 45.22           H  
+ATOM   1540  HZ2 TRP A  92      -5.542   8.340  -7.972  1.00 21.30           H  
+ATOM   1541  HZ3 TRP A  92      -5.860   5.475  -4.822  1.00 11.52           H  
+ATOM   1542  HH2 TRP A  92      -6.469   7.628  -5.807  1.00 14.42           H  
+ATOM   1543  N   THR A  93      -1.797   0.238  -9.964  1.00 21.13           N  
+ATOM   1544  CA  THR A  93      -0.977  -0.994  -9.874  1.00  2.41           C  
+ATOM   1545  C   THR A  93       0.514  -0.691 -10.150  1.00 12.25           C  
+ATOM   1546  O   THR A  93       0.891  -0.300 -11.257  1.00 10.50           O  
+ATOM   1547  CB  THR A  93      -1.498  -2.099 -10.853  1.00 73.31           C  
+ATOM   1548  OG1 THR A  93      -1.614  -1.568 -12.188  1.00  3.34           O  
+ATOM   1549  CG2 THR A  93      -2.860  -2.660 -10.407  1.00  4.34           C  
+ATOM   1550  H   THR A  93      -1.932   0.645 -10.843  1.00  4.33           H  
+ATOM   1551  HA  THR A  93      -1.063  -1.390  -8.858  1.00 35.00           H  
+ATOM   1552  HB  THR A  93      -0.783  -2.918 -10.871  1.00 40.44           H  
+ATOM   1553  HG1 THR A  93      -2.202  -2.131 -12.707  1.00 31.45           H  
+ATOM   1554 HG21 THR A  93      -2.773  -3.084  -9.416  1.00 21.22           H  
+ATOM   1555 HG22 THR A  93      -3.184  -3.432 -11.096  1.00 51.14           H  
+ATOM   1556 HG23 THR A  93      -3.597  -1.865 -10.393  1.00 34.15           H  
+ATOM   1557  N   PHE A  94       1.336  -0.821  -9.100  1.00  2.01           N  
+ATOM   1558  CA  PHE A  94       2.799  -0.713  -9.159  1.00 14.32           C  
+ATOM   1559  C   PHE A  94       3.403  -2.123  -9.279  1.00 51.31           C  
+ATOM   1560  O   PHE A  94       3.347  -2.912  -8.328  1.00 54.44           O  
+ATOM   1561  CB  PHE A  94       3.320  -0.008  -7.878  1.00 12.34           C  
+ATOM   1562  CG  PHE A  94       2.665   1.347  -7.626  1.00 13.03           C  
+ATOM   1563  CD1 PHE A  94       3.210   2.518  -8.159  1.00 32.52           C  
+ATOM   1564  CD2 PHE A  94       1.493   1.450  -6.866  1.00 60.12           C  
+ATOM   1565  CE1 PHE A  94       2.608   3.741  -7.939  1.00 14.35           C  
+ATOM   1566  CE2 PHE A  94       0.896   2.674  -6.647  1.00 31.02           C  
+ATOM   1567  CZ  PHE A  94       1.453   3.818  -7.184  1.00  0.21           C  
+ATOM   1568  H   PHE A  94       0.934  -0.982  -8.237  1.00  3.33           H  
+ATOM   1569  HA  PHE A  94       3.076  -0.122 -10.031  1.00 43.40           H  
+ATOM   1570  HB2 PHE A  94       3.126  -0.643  -7.020  1.00 13.42           H  
+ATOM   1571  HB3 PHE A  94       4.391   0.145  -7.962  1.00 20.13           H  
+ATOM   1572  HD1 PHE A  94       4.115   2.465  -8.753  1.00 54.22           H  
+ATOM   1573  HD2 PHE A  94       1.048   0.554  -6.441  1.00 41.14           H  
+ATOM   1574  HE1 PHE A  94       3.041   4.643  -8.357  1.00 73.25           H  
+ATOM   1575  HE2 PHE A  94      -0.011   2.735  -6.055  1.00 25.45           H  
+ATOM   1576  HZ  PHE A  94       0.983   4.778  -7.010  1.00  4.02           H  
+ATOM   1577  N   ASN A  95       3.946  -2.439 -10.459  1.00 41.44           N  
+ATOM   1578  CA  ASN A  95       4.588  -3.737 -10.752  1.00 62.20           C  
+ATOM   1579  C   ASN A  95       6.072  -3.509 -11.061  1.00 43.10           C  
+ATOM   1580  O   ASN A  95       6.419  -2.518 -11.725  1.00 40.04           O  
+ATOM   1581  CB  ASN A  95       3.896  -4.418 -11.963  1.00 61.31           C  
+ATOM   1582  CG  ASN A  95       2.424  -4.770 -11.703  1.00 12.22           C  
+ATOM   1583  OD1 ASN A  95       1.534  -3.932 -11.848  1.00 50.43           O  
+ATOM   1584  ND2 ASN A  95       2.152  -6.012 -11.339  1.00 35.42           N  
+ATOM   1585  H   ASN A  95       3.928  -1.767 -11.167  1.00 50.24           H  
+ATOM   1586  HA  ASN A  95       4.499  -4.384  -9.878  1.00 71.42           H  
+ATOM   1587  HB2 ASN A  95       3.939  -3.755 -12.817  1.00  1.44           H  
+ATOM   1588  HB3 ASN A  95       4.428  -5.332 -12.209  1.00 42.54           H  
+ATOM   1589 HD21 ASN A  95       2.897  -6.644 -11.247  1.00 61.41           H  
+ATOM   1590 HD22 ASN A  95       1.216  -6.252 -11.187  1.00 54.15           H  
+ATOM   1591  N   GLU A  96       6.943  -4.407 -10.559  1.00 63.14           N  
+ATOM   1592  CA  GLU A  96       8.381  -4.376 -10.874  1.00 53.43           C  
+ATOM   1593  C   GLU A  96       8.606  -4.878 -12.313  1.00 65.55           C  
+ATOM   1594  O   GLU A  96       8.465  -6.078 -12.604  1.00 11.10           O  
+ATOM   1595  CB  GLU A  96       9.200  -5.201  -9.845  1.00 72.53           C  
+ATOM   1596  CG  GLU A  96       9.159  -4.635  -8.406  1.00 73.05           C  
+ATOM   1597  CD  GLU A  96       9.730  -3.202  -8.274  1.00 42.01           C  
+ATOM   1598  OE1 GLU A  96      10.954  -3.052  -8.056  1.00 71.22           O  
+ATOM   1599  OE2 GLU A  96       8.958  -2.218  -8.400  1.00  3.22           O  
+ATOM   1600  H   GLU A  96       6.607  -5.110  -9.966  1.00 72.41           H  
+ATOM   1601  HA  GLU A  96       8.702  -3.331 -10.813  1.00 42.22           H  
+ATOM   1602  HB2 GLU A  96       8.809  -6.214  -9.824  1.00 72.41           H  
+ATOM   1603  HB3 GLU A  96      10.237  -5.238 -10.167  1.00 52.44           H  
+ATOM   1604  HG2 GLU A  96       8.124  -4.627  -8.069  1.00  3.51           H  
+ATOM   1605  HG3 GLU A  96       9.722  -5.298  -7.754  1.00 73.41           H  
+ATOM   1606  N   LYS A  97       8.893  -3.913 -13.200  1.00 74.20           N  
+ATOM   1607  CA  LYS A  97       9.112  -4.135 -14.643  1.00 52.34           C  
+ATOM   1608  C   LYS A  97      10.330  -5.071 -14.905  1.00 55.20           C  
+ATOM   1609  O   LYS A  97      10.162  -6.114 -15.578  1.00 65.23           O  
+ATOM   1610  CB  LYS A  97       9.253  -2.754 -15.370  1.00 42.00           C  
+ATOM   1611  CG  LYS A  97      10.231  -1.757 -14.694  1.00 30.15           C  
+ATOM   1612  CD  LYS A  97      10.261  -0.374 -15.381  1.00 74.41           C  
+ATOM   1613  CE  LYS A  97      11.084   0.654 -14.587  1.00 43.12           C  
+ATOM   1614  NZ  LYS A  97      10.531   0.881 -13.221  1.00 25.51           N  
+ATOM   1615  OXT LYS A  97      11.434  -4.788 -14.402  1.00 37.80           O  
+ATOM   1616  H   LYS A  97       8.963  -2.997 -12.865  1.00 44.22           H  
+ATOM   1617  HA  LYS A  97       8.215  -4.622 -15.021  1.00 14.14           H  
+ATOM   1618  HB2 LYS A  97       9.585  -2.926 -16.387  1.00 31.45           H  
+ATOM   1619  HB3 LYS A  97       8.269  -2.289 -15.407  1.00 15.13           H  
+ATOM   1620  HG2 LYS A  97       9.926  -1.624 -13.659  1.00 23.30           H  
+ATOM   1621  HG3 LYS A  97      11.231  -2.185 -14.711  1.00 32.40           H  
+ATOM   1622  HD2 LYS A  97      10.692  -0.486 -16.369  1.00 54.14           H  
+ATOM   1623  HD3 LYS A  97       9.244  -0.008 -15.478  1.00 21.54           H  
+ATOM   1624  HE2 LYS A  97      12.103   0.297 -14.493  1.00 53.34           H  
+ATOM   1625  HE3 LYS A  97      11.087   1.596 -15.122  1.00  1.31           H  
+ATOM   1626  HZ1 LYS A  97      11.087   1.609 -12.731  1.00 30.33           H  
+ATOM   1627  HZ2 LYS A  97      10.567   0.003 -12.663  1.00 61.54           H  
+ATOM   1628  HZ3 LYS A  97       9.544   1.198 -13.282  1.00 22.13           H  
+TER    1629      LYS A  97                                                      
+ENDMDL                                                                          

diff --git a/files/N1008_AmbiR-trunc.txt b/files/N1008_AmbiR-trunc.txt
new file mode 100644 (file)
index 0000000..36f7662
--- /dev/null
+++ b/files/N1008_AmbiR-trunc.txt
@@ -0,0 +1,2128 @@
+    49      22      1       5.0     HD2     H   
+    49      23      1       5.0     HD2     H   
+    49      30      1       5.0     HD2     H   
+    49      79      1       5.0     HD2     H   
+    49      12      1       5.0     HD2     H   
+    49      52      2       5.0     HD2     H   
+    49      59      2       5.0     HD2     H   
+    49      45      2       5.0     HD2     H   
+    49      51      2       5.0     HD2     H   
+    49      60      2       5.0     HD2     H   
+    49      61      2       5.0     HD2     H   
+    49      54      2       5.0     HD2     H   
+    49      13      2       5.0     HD2     H   
+    49       8      3       5.0     HD2     HD2 
+    49       8      4       5.0     HD2     HD1 
+    49      72      5       5.0     HD2     H   
+    49      42      5       5.0     HD2     H   
+    49      56      6       5.0     HD2     H   
+    49      49      6       5.0     HD2     H   
+    49      74      6       5.0     HD2     H   
+    49      48      6       5.0     HD2     H   
+    49      41      6       5.0     HD2     H   
+    49      80      6       5.0     HD2     H   
+    49      50      7       5.0     HD2     H   
+    49      25      8       5.0     HD2     H   
+    49      75      8       5.0     HD2     H   
+    49      68      8       5.0     HD2     H   
+    49      69      8       5.0     HD2     H   
+    48      46      9       5.0     HD1     H   
+    48      58      9       5.0     HD1     H   
+    48      63      10       5.0     HD2     H   
+    48      40      10       5.0     HD2     H   
+    48       9      10       5.0     HD2     H   
+    48      64      10       5.0     HD2     H   
+     5      63      10       5.0     HD1     H   
+     5      40      10       5.0     HD1     H   
+     5       9      10       5.0     HD1     H   
+     5      64      10       5.0     HD1     H   
+     5      51      11       5.0     HD1     H   
+     5      60      11       5.0     HD1     H   
+     5      61      11       5.0     HD1     H   
+     5      54      11       5.0     HD1     H   
+     5      13      11       5.0     HD1     H   
+    48      19      12       5.0     HD2     H   
+    48      10      12       5.0     HD2     H   
+    48       6      12       5.0     HD2     H   
+    48      44      12       5.0     HD2     H   
+    48      73      12       5.0     HD2     H   
+    48       7      12       5.0     HD2     H   
+    48      50      12       5.0     HD2     H   
+     5      19      12       5.0     HD1     H   
+     5      10      12       5.0     HD1     H   
+     5       6      12       5.0     HD1     H   
+     5      44      12       5.0     HD1     H   
+     5      73      12       5.0     HD1     H   
+     5       7      12       5.0     HD1     H   
+     5      50      12       5.0     HD1     H   
+    48       8      15       5.0     HD2     HD1 
+     5       8      15       5.0     HD1     HD1 
+     5      21      16       5.0     HD2     H   
+     5      53      16       5.0     HD2     H   
+     5      16      16       5.0     HD2     H   
+     5      39      16       5.0     HD2     H   
+     5      76      16       5.0     HD2     H   
+     5       5      17       5.0     HD2     H   
+     5      11      18       5.0     HD2     HD2 
+     8      23      19       5.0     HD1     HG1 
+     8      48      20       5.0     HD1     HD2 
+     8      66      20       5.0     HD1     HG1 
+     8       5      20       5.0     HD1     HD1 
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+    26      14      86       5.0     HG2     H   
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+    35      26      114       5.0     HD1     HG1 
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+    35      24      114       5.0     HD1     HG1 
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+    56      66      115       5.0     HD1     HG2 
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+    35       8      117       5.0     HD1     HD2 
+    56       8      118       5.0     HD1     HD1 
+    35       8      118       5.0     HD1     HD1 
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+    37      25      119       5.0     HG1     H   
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+    37      37      120       5.0     HG1     H   
+    37       5      121       5.0     HG1     H   
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+    37      40      121       5.0     HG1     H   
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+    66      63      121       5.0     HG1     H   
+    66      40      121       5.0     HG1     H   
+    64       5      121       5.0     HG1     H   
+    64      63      121       5.0     HG1     H   
+    64      40      121       5.0     HG1     H   
+    37      56      122       5.0     HG1     H   
+    37      49      122       5.0     HG1     H   
+    37      74      122       5.0     HG1     H   
+    37      48      122       5.0     HG1     H   
+    37      47      123       5.0     HG1     H   
+    37      17      123       5.0     HG1     H   
+    37      14      123       5.0     HG1     H   
+    64      47      123       5.0     HG1     H   
+    64      17      123       5.0     HG1     H   
+    64      14      123       5.0     HG1     H   
+    37      11      124       5.0     HG1     H   
+    37      47      124       5.0     HG1     H   
+    37      17      124       5.0     HG1     H   
+    37      14      124       5.0     HG1     H   
+    37      37      126       5.0     HG2     H   
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+    37      22      127       5.0     HG2     H   
+    37      23      127       5.0     HG2     H   
+    37      30      127       5.0     HG2     H   
+    37      79      127       5.0     HG2     H   
+    37      12      127       5.0     HG2     H   
+    37      32      128       5.0     HG2     H   
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+    37      33      128       5.0     HG2     H   
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+    37      22      128       5.0     HG2     H   
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+    64      33      128       5.0     HG2     H   
+    64      78      128       5.0     HG2     H   
+    64      22      128       5.0     HG2     H   
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+    37      38      130       5.0     HG2     H   
+    37      11      131       5.0     HG2     H   
+    37      47      131       5.0     HG2     H   
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+    37      14      131       5.0     HG2     H   
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+    40      49      140       5.0     HD1     HD2 
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+    40      48      140       5.0     HD1     HD2 
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+    49      48      146       5.0     HD1     HD2 
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+    65      64      209       5.0     H       HG2 
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+    25      49      230       5.0     H       HD2 
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+     5      80      519       5.0     H       H   
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+     5      46      521       6.0     H       H   
+     5       5      522       5.0     H       HD1 
+     5       5      523       5.0     H       HD2 
+    55      54      526       6.0     H       H   
+    55      56      527       6.0     H       H   
+    55      20      529       6.0     H       H   
+    55      23      530       5.0     H       HG1 
+    55      24      530       5.0     H       HG2 
+    55      64      531       5.0     H       HG2 
+    55      28      531       5.0     H       HD1 
+    55      37      531       5.0     H       HG1 
+    55      66      531       5.0     H       HG2 
+    55      48      531       5.0     H       HD1 
+    55      52      531       5.0     H       HD1 
+    55      48      531       5.0     H       HD2 
+    55      66      531       5.0     H       HG1 
+    55       5      531       5.0     H       HD1 
+    55      64      531       5.0     H       HG1 
+    55      68      531       5.0     H       HG1 
+    55      49      532       5.0     H       HD1 
+    55      45      532       5.0     H       HD1 
+    55      15      532       5.0     H       HD1 
+    55      35      532       5.0     H       HD1 
+    55       5      532       5.0     H       HD2 
+    55      37      532       5.0     H       HG2 
+    55      49      532       5.0     H       HD2 
+    70      71      533       6.0     H       H   
+    70      72      536       6.0     H       H   
+    70      23      537       5.0     H       H   
+    70      30      537       5.0     H       H   
+    70      79      537       5.0     H       H   
+    70      12      537       5.0     H       H   
+    70      49      538       5.0     H       H   
+    70      74      538       5.0     H       H   
+    70      48      538       5.0     H       H   
+    70      41      538       5.0     H       H   
+    70      80      538       5.0     H       H   
+    70      73      539       6.0     H       H   
+    70      18      540       5.0     H       H   
+    70      46      540       5.0     H       H   
+    70      24      541       5.0     H       HG1 
+    70      23      541       5.0     H       HG2 
+    70      68      541       5.0     H       HG2 
+    70      23      541       5.0     H       HG1 
+    70      24      541       5.0     H       HG2 
+    70      40      542       5.0     H       HD1 
+    70      56      542       5.0     H       HD1 
+    70      49      542       5.0     H       HD1 
+    70      45      542       5.0     H       HD1 
+    70      15      542       5.0     H       HD1 
+    70      35      542       5.0     H       HD1 
+    70       5      542       5.0     H       HD2 
+    70      37      542       5.0     H       HG2 
+    70      15      543       5.0     H       HD2 
+    18      19      545       6.0     H       H   
+    18      20      547       6.0     H       H   
+    18      40      548       5.0     H       HD1 
+    18      56      548       5.0     H       HD1 
+    18      49      548       5.0     H       HD1 
+    18      45      548       5.0     H       HD1 
+    18      15      548       5.0     H       HD1 
+    18      35      548       5.0     H       HD1 
+    18       5      548       5.0     H       HD2 
+    18      37      548       5.0     H       HG2 
+    17      16      549       6.0     H       H   
+    17      45      550       5.0     H       H   
+    17      51      550       5.0     H       H   
+    17      60      550       5.0     H       H   
+    17      61      550       5.0     H       H   
+    17      54      550       5.0     H       H   
+    17      13      550       5.0     H       H   
+    17      20      552       6.0     H       H   
+    17      40      553       5.0     H       HD1 
+    17      56      553       5.0     H       HD1 
+    17      49      553       5.0     H       HD1 
+    17      45      553       5.0     H       HD1 
+    17      15      553       5.0     H       HD1 
+    17      35      553       5.0     H       HD1 
+    17       5      553       5.0     H       HD2 
+    54      53      554       6.0     H       H   
+    54       9      555       5.0     H       H   
+    54      64      555       5.0     H       H   
+    54      28      555       5.0     H       H   
+    54      57      555       5.0     H       H   
+    54      62      555       5.0     H       H   
+    54       7      558       5.0     H       H   
+    54      50      558       5.0     H       H   
+    54      46      559       5.0     H       H   
+    54      58      559       5.0     H       H   
+    54      55      560       6.0     H       H   
+    54      20      561       6.0     H       H   
+    54      64      562       5.0     H       HG2 
+    54      28      562       5.0     H       HD1 
+    54      37      562       5.0     H       HG1 
+    54      66      562       5.0     H       HG2 
+    54      48      562       5.0     H       HD1 
+    54      52      562       5.0     H       HD1 
+    54      48      562       5.0     H       HD2 
+    54      66      562       5.0     H       HG1 
+    54       5      562       5.0     H       HD1 
+    54      64      562       5.0     H       HG1 
+    54      68      562       5.0     H       HG1 
+    54      56      563       5.0     H       HD1 
+    54      49      563       5.0     H       HD1 
+    54      45      563       5.0     H       HD1 
+    54      15      563       5.0     H       HD1 
+    54      35      563       5.0     H       HD1 
+    54       5      563       5.0     H       HD2 
+    54      37      563       5.0     H       HG2 
+    54      49      563       5.0     H       HD2 
+    10       9      565       6.0     H       H   
+    10      60      566       5.0     H       H   
+    10      61      566       5.0     H       H   
+    10      54      566       5.0     H       H   
+    10      13      566       5.0     H       H   
+    10      11      568       6.0     H       H   
+    10      48      569       5.0     H       HD2 
+    10      66      569       5.0     H       HG1 
+    10       5      569       5.0     H       HD1 
+    10      64      569       5.0     H       HG1 
+    10      68      569       5.0     H       HG1 
+    10      26      569       5.0     H       HG1 
+    10      26      569       5.0     H       HG2 
+    10      24      569       5.0     H       HG1 
+    10      37      570       5.0     H       HG2 
+    10      49      570       5.0     H       HD2 
+    10      64      570       5.0     H       HG2 
+    10      28      570       5.0     H       HD1 
+    10      37      570       5.0     H       HG1 
+    10      66      570       5.0     H       HG2 
+    10      48      570       5.0     H       HD1 
+    56      57      572       6.0     H       H   
+    56       8      574       5.0     H       H   
+    56      31      574       5.0     H       H   
+    56      52      574       5.0     H       H   
+    56      59      574       5.0     H       H   
+    56      45      574       5.0     H       H   
+    56      51      574       5.0     H       H   
+    56      55      577       6.0     H       H   
+    56      23      578       5.0     H       HG1 
+    56      24      578       5.0     H       HG2 
+    56      28      579       5.0     H       HD1 
+    56      37      579       5.0     H       HG1 
+    56      66      579       5.0     H       HG2 
+    56      48      579       5.0     H       HD1 
+    56      52      579       5.0     H       HD1 
+    56      48      579       5.0     H       HD2 
+    56      66      579       5.0     H       HG1 
+    56       5      579       5.0     H       HD1 
+    56      64      579       5.0     H       HG1 
+    56      68      579       5.0     H       HG1 
+    56      56      580       5.0     H       HD1 
+    61      62      581       6.0     H       H   
+    61      60      582       6.0     H       H   
+    61      50      583       5.0     H       H   
+    61      56      583       5.0     H       H   
+    61      58      584       5.0     H       H   
+    61      19      584       5.0     H       H   
+    61      10      584       5.0     H       H   
+    61       6      584       5.0     H       H   
+    61      44      584       5.0     H       H   
+    61      73      584       5.0     H       H   
+    61      66      585       5.0     H       HG1 
+    61       5      585       5.0     H       HD1 
+    61      64      585       5.0     H       HG1 
+    61      68      585       5.0     H       HG1 
+    61      26      585       5.0     H       HG1 
+    61      26      585       5.0     H       HG2 
+    61      24      585       5.0     H       HG1 
+    20      19      588       6.0     H       H   
+    20      18      589       6.0     H       H   
+    20      64      591       5.0     H       HG2 
+    20      28      591       5.0     H       HD1 
+    20      37      591       5.0     H       HG1 
+    20      66      591       5.0     H       HG2 
+    20      48      591       5.0     H       HD1 
+    20      52      591       5.0     H       HD1 
+    20      48      591       5.0     H       HD2 
+    20      40      592       5.0     H       HD1 
+    20      56      592       5.0     H       HD1 
+    20      49      592       5.0     H       HD1 
+    20      45      592       5.0     H       HD1 
+    20      15      592       5.0     H       HD1 
+    20      35      592       5.0     H       HD1 
+    20       5      592       5.0     H       HD2 
+    60      61      593       6.0     H       H   
+    60      58      594       5.0     H       H   
+    60      19      594       5.0     H       H   
+    60      10      594       5.0     H       H   
+    60       6      594       5.0     H       H   
+    60      44      594       5.0     H       H   
+    60      73      594       5.0     H       H   
+    60      64      595       5.0     H       HG2 
+    60      28      595       5.0     H       HD1 
+    60      37      595       5.0     H       HG1 
+    60      66      595       5.0     H       HG2 
+    60      48      595       5.0     H       HD1 
+    60      52      595       5.0     H       HD1 
+    60      48      595       5.0     H       HD2 
+    60      66      595       5.0     H       HG1 
+    60       5      595       5.0     H       HD1 
+    60      64      595       5.0     H       HG1 
+    60      68      595       5.0     H       HG1 
+    30      29      596       6.0     H       H   
+    30      65      598       5.0     H       H   
+    30      38      598       5.0     H       H   
+    30      15      598       5.0     H       H   
+    30      34      598       5.0     H       H   
+    30      21      599       5.0     H       H   
+    30      53      599       5.0     H       H   
+    30      16      599       5.0     H       H   
+    30      39      599       5.0     H       H   
+    30      76      599       5.0     H       H   
+    30       9      600       5.0     H       H   
+    30      64      600       5.0     H       H   
+    30      28      600       5.0     H       H   
+    30      57      600       5.0     H       H   
+    30      62      600       5.0     H       H   
+    30      31      601       6.0     H       H   
+    30      56      602       5.0     H       H   
+    30      49      602       5.0     H       H   
+    30      74      602       5.0     H       H   
+    30      48      602       5.0     H       H   
+    30      41      602       5.0     H       H   
+    30      80      602       5.0     H       H   
+    30      73      603       5.0     H       H   
+    30       7      603       5.0     H       H   
+    30      50      603       5.0     H       H   
+    30      64      604       5.0     H       HG1 
+    30      68      604       5.0     H       HG1 
+    30      26      604       5.0     H       HG1 
+    30      26      604       5.0     H       HG2 
+    30      24      604       5.0     H       HG1 
+    30      23      604       5.0     H       HG2 
+    30      68      604       5.0     H       HG2 
+    19      21      605       5.0     H       H   
+    19      53      605       5.0     H       H   
+    19      16      605       5.0     H       H   
+    19      39      605       5.0     H       H   
+    19      76      605       5.0     H       H   
+    19      18      607       6.0     H       H   
+    19      20      609       6.0     H       H   
+    19      64      610       5.0     H       HG2 
+    19      28      610       5.0     H       HD1 
+    19      37      610       5.0     H       HG1 
+    19      66      610       5.0     H       HG2 
+    19      48      610       5.0     H       HD1 
+    19      52      610       5.0     H       HD1 
+    19      48      610       5.0     H       HD2 
+    19      40      611       5.0     H       HD1 
+    19      56      611       5.0     H       HD1 
+    19      49      611       5.0     H       HD1 
+    19      45      611       5.0     H       HD1 
+    19      15      611       5.0     H       HD1 
+    19      35      611       5.0     H       HD1 
+    19       5      611       5.0     H       HD2 
+    16      52      613       5.0     H       H   
+    16      59      613       5.0     H       H   
+    16      45      613       5.0     H       H   
+    16      51      613       5.0     H       H   
+    16      60      613       5.0     H       H   
+    16      61      613       5.0     H       H   
+    16      54      613       5.0     H       H   
+    16      13      613       5.0     H       H   
+    75      24      615       6.0     H       H   
+    75      27      616       5.0     H       H   
+    75      67      616       5.0     H       H   
+    75      35      616       5.0     H       H   
+    75      42      617       5.0     H       H   
+    75      26      617       5.0     H       H   
+    75      37      617       5.0     H       H   
+    75      70      617       5.0     H       H   
+    75      18      619       5.0     H       H   
+    75      46      619       5.0     H       H   
+    75      23      620       5.0     H       HG2 
+    75      68      620       5.0     H       HG2 
+    75      23      620       5.0     H       HG1 
+    75      24      620       5.0     H       HG2 
+    75      11      621       5.0     H       HD2 
+    75      11      622       5.0     H       HD1 
+    64      63      623       4.6     H       H   
+    45      46      624       6.0     H       H   
+    45      45      625       5.0     H       HD2 
+    41      40      627       5.0     H       HD1 

diff --git a/files/nmr_cont.gnu b/files/nmr_cont.gnu
new file mode 100644 (file)
index 0000000..c362bf9
--- /dev/null
+++ b/files/nmr_cont.gnu
@@ -0,0 +1,9 @@
+set term png large enhanced
+set output "_a.png"
+#set size 0.8,0.5
+unset key
+set xlabel "residue index"
+set ylabel "residue index"
+plot "< awk -f ../files/peaks.awk _a.nmr | grep '1$'" u 2:3:1 lc variable pt 1 lw 2,"< awk -f ../files/peaks.awk _a.nmr | grep '0$'" u 2:3:1 pt 5 ps 1 lc -1
+set output
+#    EOF

diff --git a/files/pbs8_newct-9p.csh b/files/pbs8_newct-9p.csh
old mode 100755 (executable)
new mode 100644 (file)
index c1b1494..3e58264
--- a/files/pbs8_newct-9p.csh
+++ b/files/pbs8_newct-9p.csh
@@ -3,15 +3,21 @@
 #PBS -l nodes=4:ppn=4
 
 #-----------------------------------------------------------------------------
-setenv UNRES_BIN /users2/czarek/UNRES/run/ADAM/unres-mult-symetr_KCC_ifort_MPICH-NEWCORR-SAXS-NMRAMB-Bfac.exe
+#ORG: setenv UNRES_BIN /users2/czarek/UNRES/run/ADAM/unres-mult-symetr_KCC_ifort_MPICH-NEWCORR-SAXS-NMRAMB-Bfac.exe
+#setenv UNRES_BIN /users2/adam/bin/unres-ms_ifort_MPICH_SC-HCD5-DFA-nmr.exe
+#DZIALA: setenv UNRES_BIN /users2/adam/bin/unres-ms_ifort_MPICH_SC-HCD5_nmr.exe
+setenv UNRES_BIN /users2/adam/bin/unres-ms_ifort_MPICH_SC-HCD5_nmr-SAXS.exe
 #-----------------------------------------------------------------------------
-setenv DD /users2/czarek/UNRES/PARAM
+#ORG: setenv DD /users2/czarek/UNRES/PARAM
+setenv DD /users2/adam/unres/PARAM
 setenv BONDPAR $DD/bond_AM1_ext_dum.parm
-setenv THETPAR $DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+#setenv THETPAR $DD/pot_theta_G631_DIL_ext.parm
+ setenv THETPAR $DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 setenv THETPARPDB $DD/thetaml_ext.5parm
 setenv ROTPARPDB $DD/scgauss_ext.parm
 setenv ROTPAR $DD/rotamers_AM1_aura_ext.10022007.parm
-setenv TORPAR $DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
+#setenv TORPAR $DD/pot_tor_G631_DIL_ext.parm
+ setenv TORPAR $DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 setenv TORDPAR $DD/pot_tord_G631_DIL_ext.parm
 setenv ELEPAR $DD/electr_631Gdp_ext.parm
 setenv SIDEPAR $DD/scinter_GB_ext_lip.parm
@@ -20,6 +26,7 @@ setenv SCCORPAR $DD/sccor_am1_pawel_ext.dat
 setenv SCPPAR $DD/scp_ext.parm
 setenv PATTERN $DD/patterns.cart
 setenv LIPTRANPAR $DD/Lip_tran_initial_ext.parm
+setenv NMRPAR ${DD}/nmr.parm
 #-----------------------------------------------------------------------------
 cd $PBS_O_WORKDIR
 
@@ -35,7 +42,10 @@ setenv OUT1FILE YES
 $MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS $UNRES_BIN
 
 #WHAM
-setenv WHAM_BIN /users2/czarek/UNRES/run/ADAM/wham_ifort_KCC_MPICH-okeanos_NEWCORR-SAXS-NMRAMB-Bfac.exe
+#ORG: setenv WHAM_BIN /users2/czarek/UNRES/run/ADAM/wham_ifort_KCC_MPICH-okeanos_NEWCORR-SAXS-NMRAMB-Bfac.exe
+#FAIL: setenv WHAM_BIN /users2/adam/bin/wham_ifort_MPICH-SC-HCD5-nmr-SAXS.exe                                                                                     
+#DZIALA: setenv WHAM_BIN /users2/adam/unres/bin/wham/wham_ifort_MPICH-SC-HCD5-NMR.exe
+setenv WHAM_BIN /users2/adam/bin/wham_ifort_MPICH-SC-HCD5-nmr-SAXS.exe
 setenv CONTFUNC GB
 setenv SIDEP $DD/contact_ext.3.parm
 setenv SCRATCHDIR .
@@ -63,7 +73,8 @@ setenv OUTPUT file_cluster
 setenv PDB CART
 setenv COORD CX
 setenv PRINTCOOR PRINT_PDB
-setenv CLUSTER_WHAM_BIN /users2/czarek/UNRES/run/ADAM/unres_clustMD-mult_ifort_MPICH_NEWCORR-SAXS-MRAMB-bfac.exe
+#ORG: setenv CLUSTER_WHAM_BIN /users2/czarek/UNRES/run/ADAM/unres_clustMD-mult_ifort_MPICH_NEWCORR-SAXS-MRAMB-bfac.exe
+setenv CLUSTER_WHAM_BIN /users2/adam/bin/unres_clustMD_ifort_MPICH-piasek_SC-HCD5-nmr-SAXS.exe
 
 $MPIRUN -machinefile $PBS_NODEFILE -np 2 $CLUSTER_WHAM_BIN
 
@@ -129,5 +140,18 @@ end
 ../files/plot_saxs.py
 endif
 
+#NMR:
+if (-e file_wham_T*K_0001.nmr) then
+ setenv LD_LIBRARY_PATH `pwd`/../files/gnuplot:$LD_LIBRARY_PATH
+ foreach i (`seq -f "%04g" 1 $numstruc`)
+ set pl_cur=`ls -1 file_wham_T*K_${i}.nmr`
+ ln -s $pl_cur _a.nmr
+ ../files/gnuplot/gnuplot ../files/nmr_cont.gnu
+ rm _a.nmr
+ mv _a.png `basename $pl_cur nmr`png
+ end
+endif
+
+
 #END
 touch finished

diff --git a/files/pbs_md_newct-9p.csh b/files/pbs_md_newct-9p.csh
old mode 100755 (executable)
new mode 100644 (file)
index 0406bb6..a497a41
--- a/files/pbs_md_newct-9p.csh
+++ b/files/pbs_md_newct-9p.csh
@@ -3,15 +3,19 @@
 #PBS -l nodes=1:ppn=4
 
 #-----------------------------------------------------------------------------
-setenv UNRES_BIN /users2/czarek/UNRES/run/ADAM/unres-mult-symetr_KCC_ifort_MPICH-NEWCORR-SAXS-NMRAMB-Bfac.exe
+#ORG: setenv UNRES_BIN /users2/czarek/UNRES/run/ADAM/unres-mult-symetr_KCC_ifort_MPICH-NEWCORR-SAXS-NMRAMB-Bfac.exe
+setenv UNRES_BIN /users2/adam/bin/unres-ms_ifort_MPICH_SC-HCD5_nmr.exe
 #-----------------------------------------------------------------------------
-setenv DD /users2/czarek/UNRES/PARAM
+#ORG: setenv DD /users2/czarek/unres/PARAM
+setenv DD /users2/adam/unres/PARAM
 setenv BONDPAR $DD/bond_AM1_ext_dum.parm
-setenv THETPAR $DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+#setenv THETPAR $DD/pot_theta_G631_DIL_ext.parm
+ setenv THETPAR $DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 setenv THETPARPDB $DD/thetaml_ext.5parm
 setenv ROTPARPDB $DD/scgauss_ext.parm
 setenv ROTPAR $DD/rotamers_AM1_aura_ext.10022007.parm
-setenv TORPAR $DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
+#setenv TORPAR $DD/pot_tor_G631_DIL_ext.parm
+ setenv TORPAR $DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 setenv TORDPAR $DD/pot_tord_G631_DIL_ext.parm
 setenv ELEPAR $DD/electr_631Gdp_ext.parm
 setenv SIDEPAR $DD/scinter_GB_ext_lip.parm
@@ -20,6 +24,7 @@ setenv SCCORPAR $DD/sccor_am1_pawel_ext.dat
 setenv SCPPAR $DD/scp_ext.parm
 setenv PATTERN $DD/patterns.cart
 setenv LIPTRANPAR $DD/Lip_tran_initial_ext.parm
+setenv NMRPAR ${DD}/nmr.parm
 #-----------------------------------------------------------------------------
 cd $PBS_O_WORKDIR
 

diff --git a/files/peaks.awk b/files/peaks.awk
new file mode 100644 (file)
index 0000000..8397798
--- /dev/null
+++ b/files/peaks.awk
@@ -0,0 +1,25 @@
+# uzywane do wykresow NMR
+{
+       if (NF<9) {
+               npeak++
+               flag=0
+               for (i=1;i<=ninpeak;i++) {
+                       if (d[i]<1) {
+                               flag=1
+                               print npeak,res[i,1],res[i,2],0
+                       }
+               }
+               if (flag==0) {
+                       for (i=1;i<=ninpeak;i++) print npeak,res[i,1],res[i,2],1
+               }
+               ninpeak=0
+#} else if ($8=="H" && $9=="H") {
+       } else {
+               ninpeak++
+               peak[ninpeak]=$5
+               res[ninpeak,1]=$2
+               res[ninpeak,2]=$4
+               d[ninpeak]=$6-$7
+       }
+
+}