wham & cluster PBC

[unres.git] / source / unres / src-HCD-5D / readpdb.F

diff --git a/source/unres/src-HCD-5D/readpdb.F b/source/unres/src-HCD-5D/readpdb.F
index 1ffc884..c56b1df 100644 (file)
--- a/source/unres/src-HCD-5D/readpdb.F
+++ b/source/unres/src-HCD-5D/readpdb.F
@@ -30,6 +30,7 @@ C geometry.
       lsecondary=.false.
       nhfrag=0
       nbfrag=0
+      ires=0
       do
         read (ipdbin,'(a80)',end=10) card
         if (card(:5).eq.'HELIX') then
@@ -585,9 +586,9 @@ C Calculate internal coordinates.
       write (iout,'(/a)') 
      &  "Cartesian coordinates of the reference structure"
       write (iout,'(a,3(3x,a5),5x,3(3x,a5))') 
-     & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
+     & "Residue ","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
       do ires=1,nres
-        write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)') 
+        write (iout,'(a3,1x,i4,3f8.3,5x,3f8.3)') 
      &    restyp(itype(ires)),ires,(c(j,ires),j=1,3),
      &    (c(j,ires+nres),j=1,3)
       enddo