Commit new changes 10/26/14
[unres.git] / PARAM / sc_PHYS.parm
1       read (isidep,*) (icharge(i),i=1,ntyp)
2       do i=1,ntyp
3         do j=1,i
4           read(isidep,*)
5      &     eps(i,j),sigma(i,j),chi(i,j),chi(j,i),chipp(i,j),chipp(j,i),
6      &     (alphasur(k,i,j),k=1,4),sigmap(i,j),sigmap(j,i),
7      &     chis(i,j),chis(j,i),
8      &     nstate(i,j),(wstate(k,i,j),k=1,4),
9      &     (dhead(k,i,j),l=1,2),(dhead(k,j,i),k=1,2),,dtail(i,j),dtail(j,i),
10      &     epshead(i,j),sig0head(i,j),
11      &     rborn(i,j),(wqdip(k,i,j),k=1,2),wquad(i,j),
12      &     alphapol(i,j),alphapol(j,i),
13      &     (alphiso(k,i,j),k=1,4),sigiso(i,j)
14
15 pair      eps     sigma  chi1   chi2   chipp1  chipp2  sur1  sur2  sur3  sur4  sigp1 sigp2 chis1  chis2 nstate wstate1 wstate2 wstate3 wstate4 dhead1 dhead2 dtail1 dtail2 epshead sig0head rborn wqdip1 wqdip2 wquad1 alphapol1 alphapol2 alphiso1 alphiso2 alphiso3 alphiso4 sigiso
16
17 hydrophobic-hydrophobic
18
19 Gly-Gly  0.004    5.13                                 90.0 -39.9  50.6  0.01                                                                                                                           
20 Ala-Ala  0.0005   6.40   0.238         0.503           16.6 -0.08  0.78  31.7  7.46        0.158                                                                                                         
21 Val-Val  0.0023   7.05   0.158         0.267          149.8 -0.56  0.45  5.84  8.89        0.105                                                                              
22 Leu-Leu  0.0107   6.20   0.322         0.546          135.5 -0.59  0.42  14.4  10.4        0.171                                                              
23 Ile-Ile  0.0107   6.20   0.322         0.546          135.5 -0.59  0.42  14.4  10.4        0.171                                                          
24 Pro-Pro  0.0102   4.71   0.349         0.535          49.9  -0.53  0.47  5.71  7.8         0.170                                                             
25 Phe-Phe  0.0589   4.76   0.581         0.914          0.84   2.88  2.84  33.1  10.8        0.157                                                                
26 Met-Met  0.0556   4.39   0.587         0.892          9.13  -0.27  0.66  33.1  9.59        0.206                                                               
27 Trp-Trp  0.1891   3.86   0.750         0.992          6.82  -1.03  0.35  32.7  8.72        0.002                                                                
28 Ala_Gly  0.00002  7.92   0.039  0.005 -0.997  0.002   36.8  -0.02  0.30  3.13  4.24  5.88  0.186  0.005                                                
29 Leu-Gly  0.00002  8.79   0.018 -0.011 -0.997 -0.042   36.7  -0.05  0.25  31.3  4.94  6.86  0.152 -0.071                                                    
30 ILe-Gly  0.00002  8.79   0.018 -0.011 -0.997 -0.042   36.7  -0.05  0.25  31.3  4.94  6.86  0.152 -0.071                                                       
31 Met-Gly  0.000002 9.49   0.124 -0.006 -0.997 -0.085   36.1  -0.12  0.20  31.3  5.16  7.16  0.228 -0.124                                                      
32 Phe-Gly  0.00001  6.93   0.423  0.033 -0.997  0.225   36.7  -0.55 -0.02  31.4  3.33  4.62  0.526 -0.044                                                       
33 Pro-Gly  0.00004  7.83   0.030 -0.008 -0.997 -0.042   36.9  -0.05  0.27  31.3  4.56  6.33  0.176 -0.036                                                          
34 Trp-Gly  0.000002 8.05   0.132  0.004 -0.997  0.014   36.2  -0.47  0.04  31.4  3.14  4.36  0.619 -0.044                                                         
35 Val-Gly  0.0001   7.69  -0.036  0.007 -0.997  0.00009 36.9  -0.03  0.27  31.3  4.80  6.66  0.107 -0.016                                                          
36 Val-Ala  0.0005   7.01  -0.111  0.317  0.121  0.869   27.6   0.08  0.34  32.1  5.08  7.05  0.081  0.066                                                       
37 Ala-Leu  0.0013   6.49   0.181  0.270  0.179  0.581   37.0  -0.02  0.26  31.3  5.26  7.30  0.120  0.340                                                          
38 Ala-Ile  0.0013   6.49   0.181  0.270  0.179  0.581   37.0  -0.02  0.26  31.3  5.26  7.30  0.120  0.340                                                      
39 Ala-Pro  0.0052   5.36   0.127  0.127  0.318 -0.390   17.0   0.14  0.37  31.3  5.08  7.06  0.044  0.385                                                          
40 Ala-Phe  0.00007  7.17   0.142  0.206 -0.006 -0.750   0.5    4.39  3.96  4.3   3.90  7.33  0.074  0.092                                                       
41 Trp-Ala  0.00006  7.03   0.324  0.103 -0.290 -0.096   0.5    4.41  3.94  4.5   8.01  3.90  0.084 -0.118                                                        
42 Ala-Met  0.0074   5.00   0.377  0.383  0.821  0.386   37.0  -0.10  0.20  31.3  5.38  7.46  0.099  0.831                                                     
43 Val-Leu  0.0236   5.69   0.425  0.990  0.245  0.250   30.0   0.05  0.30  31.9  5.69  7.89  0.067 -0.198                                                   
44 Val-Ile  0.0236   5.69   0.425  0.990  0.245  0.250   30.0   0.05  0.30  31.9  5.69  7.89  0.067 -0.198                                                    
45 Pro-Val  0.0933   4.73   0.407  0.079  0.663 -0.564   5.6    0.99  0.97  33.1  5.16  7.16  0.206  0.029                                                  
46 Val-Phe  0.0018   6.02   0.308  0.414  0.734  0.314   1.0    2.77  2.49  3.8   4.28  8.04  0.042  0.201                                                     
47 Trp-Val  0.0024   5.71   0.505  0.310  0.424  0.779   0.6    4.35  4.05  4.5   8.23  4.01  0.186 -0.075                                                    
48 Val-Met  0.0168   5.21   0.586  0.253  0.969  0.531   12.8   0.50  0.75  10.9  4.63  6.42  0.065 -0.067                                                      
49 Leu-Ile  0.0107   6.20   0.322         0.546          135.5 -0.59  0.42  14.4  10.4        0.171                                                           
50 Pro-Leu  0.0102   5.64   0.234  0.254  0.246  0.645   37.0  -0.06  0.24  31.2  5.44  7.55  0.116  0.038                                                 
51 Pro-Ile  0.0102   5.64   0.234  0.254  0.246  0.645   37.0  -0.06  0.24  31.2  5.44  7.55  0.116  0.038                                                 
52 Pro-Phe  0.0139   4.81   0.476  0.462  0.955  0.408   9.8    0.07  0.31  32.9  6.36  8.01  0.088  0.044                                                
53 Phe-Leu  0.0006   6.78   0.346  0.279 -0.372  0.371   0.8    4.44  3.96  4.5   8.00  3.89  0.254  0.128                                                  
54 Phe-Ile  0.0006   6.78   0.346  0.279 -0.372  0.371   0.8    4.44  3.96  4.5   8.00  3.89  0.254  0.128                                                   
55 Trp-Leu  0.0062   5.33   0.547  0.445  0.428  0.978   0.6    4.37  4.03  4.5   8.23  4.00  0.232  0.017                                                   
56 Trp-Ile  0.0062   5.33   0.547  0.445  0.428  0.978   0.6    4.37  4.03  4.5  8.23  4.00  0.232  0.017                                                       
57 Met-Leu  0.0109   5.45   0.444  0.464  0.419  0.960   42.3  -0.07  0.22  32.7  6.90  7.04  0.267  0.213                                                    
58 Met-Ile  0.0109   5.45   0.444  0.464  0.419  0.960   42.3  -0.07  0.22  32.7  6.90  7.04  0.267  0.213                                                        
59 Trp-Pro  0.0157   4.58   0.500  0.534  0.998  0.507   22.3  -0.12  0.21  9.6   4.61  7.83  0.019  0.092                                                    
60 Pro-Met  0.1760   4.08   0.344  0.456  0.464 -0.390   4.9    0.59  0.67  31.6  5.46  7.58  0.204  0.138                                                     
61 Trp-Phe  0.0448   4.69   0.589  0.664  0.849  0.993   0.6    4.38  3.99  4.3   9.02  4.39  0.167  0.349                                                    
62 Met-Phe  0.0008   6.01   0.374  0.370 -0.487  0.078   0.6    4.39  4.00  4.5   7.78  3.78  0.279  0.172                                                          
63 Trp-Met  0.0018   5.46   0.481  0.411 -0.505  0.191   0.6    4.24  4.12  4.5   8.16  3.97  0.217  0.155                                                        
64 pair      eps     sigma  chi1   chi2   chipp1  chipp2  sur1  sur2  sur3  sur4  sigp1 sigp2 chis1  chis2 nstate wstate1 wstate2 wstate3 wstate4 dhead1 dhead2 dtail1 dtail2 epshead sig0head rborn wqdip1 wqdip2 wquad1 alphapol1 alphapol2 alphiso1 alphiso2 alphiso3 alphiso4 sigiso
65
66 polar-hydrophobic or hydrophobic-polar
67
68 Ser-Gly  0.0061   4.97   0.109 -0.032 -0.545 -0.079   0.9    4.63  4.19  4.6   2.98  5.60  0.157 -0.009                                          0.6   1.5     
69 Ser-Ala  0.0040   5.39   0.093  0.158 -0.554 -0.061   1.1    4.59  4.28  4.6   3.07  5.77  0.144  0.113                                          0.6   1.5       
70 Ser-Val  0.0067   5.73   0.092  0.082 -0.410  0.019   0.9    4.55  4.26  4.5   3.46  6.50  0.105  0.062                                          0.6   1.5       
71 Ser-Leu  0.0005   6.99   0.003  0.199 -0.998  0.262   0.8    4.57  4.41  4.5   3.58  6.73  0.061  0.067                                          0.6   1.5   
72 Ser-Ile  0.0005   6.99   0.003  0.199 -0.998  0.262   0.8    4.57  4.41  4.5   3.58  6.73  0.061  0.067                                          0.6   1.5   
73 Ser-Pro  0.0048   5.46   0.089  0.192 -0.581  0.115   0.9    4.64  4.16  4.5   3.37  6.33  0.116  0.113                                          0.6   1.5   
74 Ser-Phe  0.00001  7.91  -0.063  0.109 -0.998 -0.248  2.0E-10 0.005 2.20  4.7   3.43  6.45  0.060  0.268                                          0.6   1.5    
75 Ser-Met  0.00012  7.04  -0.008  0.220 -0.998  0.061   0.4    4.49  4.39  4.4   3.77  7.08  0.015  0.076                                          0.6   1.5     
76 Trp-Ser  0.00002  7.11   0.108  0.100 -0.998 -0.041  7.0E-06 0.06  2.15  4.7   3.35  6.29  0.473  0.493                                          1.5   0.6    
77 Thr-Gly  0.00377  5.40   0.045 -0.036 -0.669 -0.071   0.9    4.59  4.22  4.6   3.10  5.83  0.165 -0.010                                          0.6   1.5   
78 Thr-Ala  0.00369  5.57   0.042  0.176 -0.732  0.079   0.9    4.53  4.28  4.5   3.25  6.10  0.146  0.073                                          0.6   1.5   
79 Thr-Val  0.00507  6.13   0.043  0.078 -0.553  0.012   1.0    4.60  4.21  4.4   3.62  6.80  0.118  0.049                                          0.6   1.5     
80 Thr-Leu  0.00453  6.10  -0.008  0.232 -0.998  0.259   1.0    3.70  3.66  4.5   3.72  7.00  0.106  0.102                                          0.6   1.5    
81 Thr-Ile  0.00453  6.10  -0.008  0.232 -0.998  0.259   1.0    3.70  3.66  4.5   3.72  7.00  0.106  0.102                                          0.6   1.5  
82 Thr-Pro  0.00445  5.78   0.036  0.196 -0.813  0.185   0.9    4.56  4.23  4.5   3.48  6.55  0.131  0.099                                          0.6   1.5    
83 Thr-Phe  0.00002  8.08  -0.019  0.146 -0.998 -0.056  5.0E-08 0.04  2.19  4.7   3.43  6.45  0.161  0.214                                          0.6   1.5  
84 Trp-Thr  0.000006 8.23   0.128  0.115 -0.998  0.073  1.0E-04 0.005 2.47  4.7   3.61  6.78  0.304  0.093                                          1.5   0.6   
85 Thr-Met  0.00140  6.08  -0.032  0.240 -0.998  0.063   0.6    3.60  3.68  4.4   3.93  7.38  0.087  0.081                                          0.6   1.5    
86 Tyr-Gly  0.00035  5.53   0.143 -0.013 -0.998 -0.062  2.0E-10 3.83  3.76  4.4   3.99  7.51 -0.075  0.004                                          0.6   1.5   
87 Tyr-Ala  0.00004  7.12   0.099  0.100 -0.998  0.023   0.3    4.37  4.23  4.2   4.26  8.01 -0.104 -0.104                                          0.6   1.5   
88 Tyr-Val  0.00005  7.85   0.083  0.081 -0.998  0.059   0.4    4.44  4.39  4.2   4.37  8.21 -0.043 -0.009                                          0.6   1.5   
89 Tyr-Leu  0.00010  7.30   0.084  0.196 -0.998  0.199   0.6    4.52  4.24  4.1   4.58  8.61 -0.082 -0.061                                          0.6   1.5   
90 Tyr-Ile  0.00010  7.30   0.084  0.196 -0.998  0.199   0.6    4.52  4.24  4.1   4.58  8.61 -0.082 -0.061                                          0.6   1.5   
91 Tyr-Pro  0.00053  6.04   0.120  0.163 -0.998  0.128   0.5    3.56  3.71  4.3   4.27  8.03 -0.073 -0.052                                          0.6   1.5  
92 Phe-Tyr  0.00003  8.16   0.015  0.129 -0.998  0.056   0.5    4.59  4.11  3.8   5.23  9.83 -0.011 -0.360                                          1.5   0.6    
93 Trp-Tyr  0.00001  8.49   0.027  0.091 -0.998 -0.024   0.5    4.67  3.93  3.4   5.82 10.95 -0.033 -0.326                                          1.5   0.6   
94 Tyr-Met  0.00004  7.13   0.062  0.203 -0.998  0.074   0.6    3.84  3.31  3.9   5.22  9.81 -0.196 -0.067                                          0.6   1.5 
95 Cys-Gly  0.00401  5.08   0.097  0.005 -0.588  0.024   0.8    4.56  4.22  4.6   3.10  5.83  0.105 -0.003                                          0.6   1.5  
96 Cys-Ala  0.00209  5.63   0.013  0.186 -0.998  0.118   0.9    4.51  4.22  4.6   3.24  6.08  0.092  0.073                                          0.6   1.5  
97 Cys-Val  0.00247  6.21   0.001  0.009 -0.998  0.078   1.0    4.58  4.23  4.4   3.60  6.76  0.070  0.053                                          0.6   1.5    
98 Cys-Leu  0.00029  7.36  -0.030  0.186 -0.998  0.225   0.8    4.59  4.41  4.4   3.73  7.02  0.041  0.080                                          0.6   1.5      
99 Cys-Ile  0.00029  7.36  -0.030  0.186 -0.998  0.225   0.8    4.59  4.41  4.4   3.73  7.02  0.041  0.080                                          0.6   1.5    
100 Cys-Pro  0.00321  5.65   0.065  0.188 -0.670  0.121   0.8    4.47  4.32  4.5   3.43  6.44  0.061  0.089                                          0.6   1.5    
101 Cys-Phe  0.00002  7.55  -0.011  0.167 -0.998 -0.036  3.0E-10 0.05  2.26  4.7   3.55  6.67  0.027  0.203                                          0.6   1.5    
102 Trp-Cys  0.00003  7.11   0.112  0.089 -0.998 -0.032   0.2    3.69  3.44  4.1   4.83  9.08 -0.098 -0.126                                          1.5   0.6  
103 Cys-Met  0.00157  5.70   0.003  0.286 -0.998  0.207   0.5    3.56  3.72  4.4   4.03  7.57 -0.039  0.043                                          0.6   1.5   
104 Asn-Gly  0.00235  5.17   0.120 -0.062 -0.474 -0.218   0.5    4.65  4.05  4.5   3.37  6.33  0.163 -0.010                                          0.6   1.5   
105 Asn-Ala  0.00236  5.43   0.123  0.148 -0.495 -0.052   0.6    4.46  4.30  4.5   3.36  6.31  0.127  0.024                                          0.6   1.5  
106 Asn-Val  0.00169  6.27   0.037  0.089 -0.998  0.058   0.8    4.61  4.22  4.4   3.72  6.98  0.119  0.039                                          0.6   1.5   
107 Asn-Leu  0.00281  6.00   0.041  0.216 -0.998  0.217   0.7    4.40  4.46  4.4   3.66  6.87  0.086  0.061                                          0.6   1.5   
108 Asn-Ile  0.00281  6.00   0.041  0.216 -0.998  0.217   0.7    4.40  4.46  4.4   3.66  6.87  0.086  0.061                                          0.6   1.5  
109 Asn-Pro  0.00222  5.73   0.102  0.153 -0.607  0.025   0.7    4.62  4.12  4.4   3.66  6.89  0.125  0.051                                          0.6   1.5  
110 Asn-Phe  0.00003  7.43   0.014  0.158 -0.998 -0.051  4.0E-11 0.10  2.30  4.7   3.51  6.60  0.055  0.198                                          0.6   1.5   
111 Trp-Asn  0.00004  7.18   0.082  0.117 -0.998  0.035   0.4    3.78  3.36  3.9   5.24  9.85 -0.199 -0.050                                          1.5   0.6   
112 Asn-Met  0.00193  5.61   0.043  0.296 -0.998  0.285   0.5    3.60  3.67  4.4   4.07  7.66  0.001  0.002                                          0.6   1.5  
113 Gln-Gly  0.00084  5.79   0.113 -0.112 -0.755 -0.409   0.5    4.57  4.15  4.5   3.46  6.50  0.150  0.0002                                         0.6   1.5  
114 Gln-Ala  0.00090  6.01   0.074  0.154 -0.998  0.109   0.6    4.51  4.18  4.43  3.64  6.85  0.061 -0.008                                          0.6   1.5  
115 Gln-Val  0.00020  7.69   0.069  0.081 -0.998  0.109   1.0    3.79  3.63  4.5   3.75  7.05  0.094  0.041                                          0.6   1.5  
116 Gln-Leu  0.00183  6.36   0.105  0.218 -0.998  0.336   0.9    3.77  3.63  4.4   4.01  7.53  0.067  0.035                                          0.6   1.5    
117 Gln-Ile  0.00183  6.36   0.105  0.218 -0.998  0.336   0.9    3.77  3.63  4.4   4.01  7.53  0.067  0.035                                          0.6   1.5   
118 Gln-Pro  0.00110  6.18   0.101  0.172 -0.998  0.214   0.6    4.36  4.48  4.5   3.61  6.80  0.102  0.028                                          0.6   1.5  
119 Gln-Phe  0.00002  7.68   0.086  0.148 -0.998 -0.042  9.0E-07 2.66  3.95  4.4   4.09  7.70  0.024  0.085                                          0.6   1.5   
120 Trp-Gln  0.00007  6.72   0.109  0.255 -0.998  0.289   0.5    3.83  3.28  3.8   5.27  9.90 -0.117 -0.095                                          1.5   0.6    
121 Gln-Met  0.00010  7.40   0.044  0.201 -0.998  0.217   0.6    3.72  3.54  4.2   4.42  8.31 -0.002 -0.047                                          0.6   1.5   
122 His-Gly  0.00001  7.62   0.055 -0.036 -0.998 -0.147  5.0E-08 2.61  3.66  4.7   3.10  5.84  0.208 -0.007                                          0.6   1.5 
123 His-Ala  0.00080  5.68   0.089  0.150 -0.998  0.072   0.2    4.18  4.28  4.4   3.77  7.10  0.129 -0.065                                          0.6   1.5   
124 His-Val  0.00009  7.81   0.045  0.068 -0.998  0.034   0.6    4.52  4.18  4.3   4.03  7.57  0.046  0.033                                          0.6   1.5  
125 His-Leu  0.00122  6.16   0.070  0.230 -0.998  0.209   0.4    4.16  4.58  4.4   3.96  7.43  0.018 -0.004                                          0.6   1.5   
126 His-Ile  0.00122  6.16   0.070  0.230 -0.998  0.209   0.4    4.16  4.58  4.4   3.96  7.43  0.018 -0.004                                          0.6   1.5 
127 His-Pro  0.00007  7.49   0.046  0.113 -0.998  0.012   0.6    3.57  3.73  4.4   3.86  7.25  0.088 -0.005                                          0.6   1.5  
128 His-Phe  0.00102  5.55   0.100  0.299 -0.998  0.325   0.3    3.44  3.76  4.3   4.41  8.28 -0.147 -0.003                                          0.6   1.5  
129 Trp-His  0.00009  7.00   0.073  0.168 -0.998  0.190   0.7    3.48  3.67  4.3   4.22  7.94 -0.262 -0.360                                          1.5   0.6   
130 His-Met  0.00085  5.67   0.081  0.294 -0.998  0.160   0.006  4.05  4.65  4.32  4.09  7.70 -0.089 -0.035                                          0.6   1.6  
131
132 pair      eps     sigma  chi1   chi2   chipp1  chipp2  sur1  sur2  sur3  sur4  sigp1 sigp2 chis1  chis2 nstate wstate1 wstate2 wstate3 wstate4 dhead1 dhead2 dtail1 dtail2 epshead sig0head rborn wqdip1 wqdip2 wquad1 alphapol1 alphapol2 alphiso1 alphiso2 alphiso3 alphiso4 sigiso   
133
134 polar-polar
135
136 Ser-Ser  0.00016  6.86   0.076        -0.315          0.5    3.41  3.76  32.1  4.90        0.131                                                  0.6                                              2.78  184.01    
137 Thr-Thr  0.00005  8.64   0.043        -0.252          1.1    4.04  3.25  32.1  6.09        0.143                                                  0.6                                              0.05  184.10     
138 Tyr-Tyr  0.00018  6.88   0.065        -0.317          0.7    4.10  3.37  32.1  8.53       -0.233                                                  0.6                                              0.08  183.49    
139 Cys-Cys  0.00021  6.89   0.100        -0.188          0.5    3.24  3.88  32.1  5.33        0.082                                                  0.6                                              2.82  184.00   
140 Asn-Asn  0.00006  7.65   0.079        -0.269          0.03   3.16  4.26  32.1  5.65        0.104                                                  0.6                                              0.001 183.35    
141 Gln-Gln  0.00017  7.27   0.118        -0.228          0.6    3.98  3.57  32.1  6.73        0.060                                                  0.6                                              0.02  183.34    
142 His-His  0.00019  6.60   0.139        -0.155          0.4    4.17  3.38  32.1  8.02       -0.033                                                  0.6                                              0.08  183.37 
143 Ser-Thr  0.00255  5.85  -0.001  0.131 -0.997  0.067   0.7    4.53  4.25  4.5   3.34  6.27  0.101  0.138                                           0.6  0.6                                         0.41  179.42   
144 Ser-Tyr  0.00002  7.60  -0.037  0.179 -0.997  0.221  6.0E-11 2.91  3.62  4.5   3.96  7.44 -0.056 -0.003                                           0.6  0.6                                         1.58  179.38  
145 Ser-Cys  0.00391  5.43   0.024  0.177 -0.997  0.123   0.7    4.57  4.20  4.5   3.32  6.24  0.103  0.081                                           0.6  0.6                                         0.58  179.42   
146 Ser-Asn  0.00191  5.65   0.006  0.184 -0.997  0.031   0.5    4.50  4.24  4.5   3.43  6.44  0.080  0.130                                           0.6  0.6                                         0.33  179.42
147 Ser-Gln  0.00244  5.71  -0.015  0.231 -0.997  0.184   0.5    4.42  4.31  4.5   3.56  6.70  0.053  0.049                                           0.6  0.6                                         0.34  179.42  
148 Ser-His  0.00208  5.36  -0.005  0.235 -0.997  0.162  1.0E-05 4.06  4.30  4.4   3.77  7.08  0.013  0.031                                           0.6  0.6                                         0.39  179.42 
149 Thr-Tyr  0.00003  7.52  -0.005  0.202 -0.997  0.067  2.0E-10 2.49  3.75  4.5   3.74  7.03  0.057  0.083                                           0.6  0.6                                         1.49  179.40  
150 Thr-Cys  0.00336  5.83  -0.032  0.161 -0.997  0.084   0.7    4.47  4.32  4.5   3.36  6.31  0.134  0.075                                           0.6  0.6                                         0.60  179.41  
151 Thr-Asn  0.00284  5.75  -0.019  0.195 -0.997  0.081   0.5    4.40  4.35  4.5   3.47  6.52  0.128  0.116                                           0.6  0.6                                         0.40  179.42  
152 Thr-Gln  0.00395  5.74  -0.027  0.279 -0.997  0.267   0.5    4.43  4.31  4.4   3.61  6.79  0.124  0.121                                           0.6  0.6                                         0.47  179.42  
153 Thr-His  0.00013  7.16  -0.032  0.152 -0.997 -0.015   0.2    4.41  4.35  4.4   3.86  7.26  0.127  0.011                                           0.6  0.6                                         0.87  179.40  
154 Tyr-Cys  0.00073  5.61   0.101  0.148 -0.997  0.120   0.003  4.23  4.34  4.2   4.31  8.11 -0.101 -0.065                                           0.6  0.6                                         1.70  179.36  
155 Tyr-Asn  0.00004  7.30   0.064  0.130 -0.997  0.065   0.2    4.44  4.46  4.2   4.38  8.23 -0.048 -0.013                                           0.6  0.6                                         0.11  179.48 
156 Tyr-Gln  0.00082  5.66   0.072  0.259 -0.997  0.120   0.2    4.00  4.69  4.3   4.15  7.80 -0.034 -0.024                                           0.6  0.6                                         0.34  179.43  
157 Tyr-His  0.00010  6.94   0.081  0.185 -0.997  0.218   0.4    4.53  4.12  4.0   4.69  8.82 -0.105 -0.180                                           0.6  0.6                                         0.57  179.48  
158 Cys-Asn  0.00154  5.80  -0.009  0.163 -0.997 -0.039   0.5    4.44  4.29  4.5   3.52  6.62  0.063  0.094                                           0.6  0.6                                         0.41  179.42  
159 Cys-Gln  0.00254  5.70  -0.012  0.257 -0.997  0.250   0.4    4.37  4.36  4.4   3.64  6.85  0.014  0.033                                           0.6  0.6                                         0.41  179.42   
160 Cys-His  0.00129  5.56   0.002  0.216 -0.997  0.024   0.2    2.50  3.50  4.6   3.61  6.78  0.003  0.130                                           0.6  0.6                                         0.43  179.42  
161 Asn-Gln  0.00009  7.48   0.008  0.176 -0.997  0.079   0.2    3.85  4.83  4.5   3.45  6.49  0.106  0.080                                           0.6  0.6                                         0.012 179.44  
162 Asn-His  0.00010  6.92   0.024  0.159 -0.997  0.021  2.0E-04 2.12  3.57  4.7   3.45  6.49  0.102  0.118                                           0.6  0.6                                         0.04  179.45   
163 Gln-His  0.00009  7.27   0.069  0.144 -0.997  0.055   0.3    4.50  4.32  4.2   4.25  7.99  0.017 -0.039                                           0.6  0.6                                         0.22  179.45             
164    
165 pair      eps     sigma  chi1   chi2   chipp1  chipp2  sur1  sur2  sur3  sur4  sigp1 sigp2 chis1  chis2 nstate wstate1 wstate2 wstate3 wstate4 dhead1 dhead2 dtail1 dtail2 epshead sig0head rborn1 rborn2 wqdip1 wqdip2 wquad1 alphapol1 alphapol2 alphiso1 alphiso2 alphiso3 alphiso4 sigiso
166
167 charged-hydrophobic or hydrophobic-charged
168
169 Asp-Gly  0.00014  6.95  -0.138 -0.017 -0.998 -0.047   7.5    0.62  0.81  13.7  3.32  5.98  0.061  0.024                                            0.5 1.5   0.5                            0.29   2.29                          0.75    
170 Asp-Ala  0.00016  7.24  -0.166  0.136 -0.998  0.102   7.5    0.61  0.84  13.7  3.54  6.38  0.010  0.110                                            0.5 1.5   0.5                            2.16   3.14                          1.02     
171 Asp-Val  0.00048  7.27  -0.152  0.069 -0.998  0.084   7.6    0.69  0.87  13.6  3.88  6.99  0.013  0.080                                            0.5 1.5   0.5                            0.42   2.19                          1.1     
172 Asp-Leu  0.00278  6.15  -0.232  0.249 -0.998  0.356   7.4  3.0E-07 0.55  13.7  3.58  6.45 -0.052  0.127                                            0.5 1.5   0.5                            2.68   3.54                          1.3  
173 Asp-Ile  0.00278  6.15  -0.232  0.249 -0.998  0.356   7.4  3.0E-07 0.55  13.7  3.58  6.45 -0.052  0.127                                            0.5 1.5   0.5                            2.68   3.54                          1.3   
174 Asp-Pro  0.00028  7.13  -0.171  0.143 -0.998  0.134   7.6    0.60  0.80  13.6  3.78  6.81 -0.006  0.111                                            0.5 1.5   0.5                            0.79   2.29                          0.98  
175 Asp-Phe  0.00088  6.23  -0.445  0.162 -0.998 -0.255   5.3    0.01  0.56  13.7  3.81  6.86 -0.073  0.310                                            0.5 1.5   0.5                            2.08   2.99                          1.25   
176 Asp-Met  0.00190  5.53  -0.594  0.266 -0.998 -0.224   7.5    0.01  0.50  13.7  3.63  6.54 -0.106  0.335                                            0.5 1.5   0.5                            2.53   3.29                          1.24        
177 Trp-Asp  0.00010  6.89   0.100 -0.556 -0.998 -0.599   5.3    0.01  0.47  13.7  4.00  7.21  0.370 -0.150                                            1.5 0.5          0.5                     0.56   2.36                          1.11   
178 Glu-Gly  0.00019  6.83  -0.140 -0.031 -0.998 -0.110   7.6    0.53  0.72  13.6  3.54  6.39 -0.049  0.027                                            0.5 1.5   0.6                            1.60   2.65                          0.82  
179 Glu-Ala  0.00024  7.01  -0.149  0.139 -0.998  0.184   7.6    0.52  0.77  13.6  3.79  6.83 -0.128  0.057                                            0.5 1.5   0.6                            1.68   2.70                          0.98  
180 Glu-Val  0.00011  8.25  -0.117  0.079 -0.998  0.148   7.6    0.64  0.84  13.6  4.07  7.33 -0.083  0.057                                            0.5 1.5   0.6                            1.86   2.96                          1.10   
181 Glu-Leu  0.00047  7.34  -0.150  0.195 -0.998  0.348   7.7    0.55  0.79  13.6  4.19  7.55  0.348 -0.115                                            0.5 1.5   0.6                            2.76   3.49                          0.081  
182 Glu-Ile  0.00047  7.34  -0.150  0.195 -0.998  0.348   7.7    0.55  0.79  13.6  4.19  7.55  0.348 -0.115                                            0.5 1.5   0.6                            2.76   3.49                          0.081 
183 Glu-Pro  0.00055  6.84  -0.157  0.154 -0.998  0.202   7.6    0.55  0.78  13.6  3.94  7.11 -0.120  0.084                                            0.5 1.5   0.6                            2.03   2.93                          1.09        
184 Glu-Phe  0.00080  6.25  -0.422  0.150 -0.998 -0.300   7.3    0.01  0.48  13.6  4.06  7.32 -0.232  0.263                                            0.5 1.5   0.6                            2.07   2.72                          1.24   
185 Glu-Met  0.00159  6.00  -0.311  0.205 -0.998  0.011   7.6    3.86  0.64  13.5  4.41  7.95 -0.252  0.149                                            0.5 1.5   0.6                            2.80   3.52                          1.26  
186 Glu-Trp  0.00059  5.95  -0.587  0.202 -0.998 -0.335   4.9    0.01  0.53  13.7  4.13  7.44 -0.290  0.293                                            0.5 1.5   0.6                            1.45   2.63                          1.16  
187 Lys-Gly  0.00006  6.25  -0.065 -0.056 -0.998 -0.161   7.5    0.26  0.53  13.6  3.77  6.80 -0.033  0.020                                            1.0 1.5   0.7                            0.22   2.12                          0.80  
188 Lys-Ala  0.00010  7.30  -0.080  0.120 -0.998  0.263   7.7    0.24  0.53  13.6  4.07  7.34 -0.165 -0.052                                            1.0 1.5   0.7                            0.37   2.14                          0.88   
189 Lys-Val  0.00125  6.46  -0.030 -0.062 -0.998  0.096   7.7  1.0E-04 0.47  13.6  3.90  7.03 -0.085  0.014                                            1.0 1.5   0.7                            0.50   2.17                          1.03  
190 Lys-Leu  0.00233  6.22  -0.072  0.206 -0.998  0.353   7.7  4.8E-05 0.48  13.6  3.92  7.07 -0.158  0.028                                            1.0 1.5   0.7                            0.56   2.18                          1.06  
191 Lys-Ile  0.00233  6.22  -0.072  0.206 -0.998  0.353   7.7  4.8E-05 0.48  13.6  3.92  7.07 -0.158  0.028                                            1.0 1.5   0.7                            0.56   2.18                          1.06  
192 Lys-Pro  0.00020  7.26   0.124  0.251 -0.998 -0.143   7.8    0.26  0.55  13.6  4.22  7.61 -0.142 -0.002                                            1.0 1.5   0.7                            0.26   2.12                          0.95   
193 Lys-Phe  0.00001  7.98   0.002  0.125 -0.998  0.067   8.9    0.05  0.34  13.4  4.88  8.80 -0.333 -0.134                                            1.0 1.5   0.7                            0.16   2.12                          0.71  
194 Lys-Met  0.03379  4.81  -0.206 -0.152 -0.998 -0.566   8.2    0.15  0.38  13.4 10.26  5.73 -0.999 -0.663                                            1.0 1.5   0.7                            2.41   0.17                          0.94   
195 Trp-Lys  0.25301  3.82   0.150  0.296 -0.998  0.997   9.0    0.11  0.46  13.6  3.83  6.91 -0.999 -0.143                                            1.5 1.0          0.7                     4.46   5.01                          0.02   
196 Arg-Gly  0.00002  7.15   0.141 -0.060 -0.998 -0.259   7.1    0.05  0.35  13.6  4.15  7.48  0.179 -0.031                                            0.8 1.5   0.3                            0.39   2.15                          0.59    
197 Arg-Ala  0.00006  6.86   0.122  0.083 -0.998  0.396   7.8    0.08  0.35  13.5  4.78  8.61  0.034 -0.218                                            0.8 1.5   0.3                            0.28   2.13                          0.59  
198 Arg-Val  0.00006  5.57   0.162  0.068 -0.998  0.115   7.5    0.23  0.49  13.6  4.46  8.04  0.163 -0.018                                            0.8 1.5   0.3                            0.53   2.18                          0.093       
199 Arg-Leu  0.00007  7.74   0.112  0.143 -0.998  0.355   7.6    0.25  0.46  13.5  5.16  9.30  0.020 -0.088                                            0.8 1.5   0.3                            0.53   2.18                          0.082   
200 Arg-Ile  0.00007  7.74   0.112  0.143 -0.998  0.355   7.6    0.25  0.46  13.5  5.16  9.30  0.020 -0.088                                            0.8 1.5   0.3                            0.53   2.18                          0.082  
201 Arg-Pro  0.00004  7.60   0.141  0.137 -0.998  0.314   7.7    0.17  0.44  13.6  4.44  8.00  0.064 -0.079                                            0.8 1.5   0.3                            0.52   2.18                          0.06  
202 Arg-Phe  0.00001  7.50   0.105  0.161 -0.998  0.244   7.9    0.13  0.43  13.5  4.50  8.12 -0.084 -0.076                                            0.8 1.5   0.3                            0.53   2.18                          0.01   
203 Arg-Met  0.00002  7.83  -0.131  0.130 -0.998 -0.346   7.6    0.11  0.35  13.4  5.36  9.66 -0.109 -0.050                                            0.8 1.5   0.3                            4.28   4.87                          0.10  
204 Trp-Arg  0.00005  7.01   0.023  0.151 -0.998 -0.001   8.0    0.38  0.66  13.6  4.16  7.51 -0.074  0.057                                            1.5 0.8          0.3                     4.46   5.02                          0.04   
205
206
207 pair      eps     sigma  chi1   chi2   chipp1  chipp2  sur1  sur2  sur3  sur4  sigp1 sigp2 chis1  chis2 nstate wstate1 wstate2 wstate3 wstate4 dhead1 dhead2 dtail1 dtail2 epshead sig0head rborn1 rborn2 wqdip1 wqdip2 wquad1 alphapol1 alphapol2 alphiso1 alphiso2 alphiso3 alphiso4 sigiso
208
209 charged-polar or polar-charged 
210
211 Asp-Ser  0.00009  7.65  -0.019  0.123 -0.998  0.039   0.9    4.69  4.14  4.5   3.29  6.18  0.105  0.099                                            0.5 0.6   0.5             0.01   2.81      2.25   3.47 2.0E-07 0.97           0.75      
212 Thr-Asp  0.00376  5.73  -0.054  0.189 -0.998  0.123   0.7    4.70  4.04  4.5   3.49  6.88  0.083  0.091                                            0.6 0.5           0.5     0.01   3.18      3.05   3.82  1.69   1.18           0.10                       
213 Asp-Tyr  0.00001  8.99  -0.088  0.136 -0.998 -0.113 2.0E-05  0.11  2.06  4.8   3.10  5.82  0.117  0.064                                            0.5 0.6   0.5             0.01   4.69      3.02   4.02  0.001  0.89           0.06   
214 Asp-Cys  0.00200  5.94  -0.019  0.151 -0.998  0.067   1.0    4.64  4.18  4.5   3.26  6.13  0.104  0.062                                            0.5 0.6   0.5             0.01   3.60      2.96   3.97  0.13   0.99           0.86  
215 Asp-Asn  0.00291  5.53   0.030  0.199 -0.998  0.091   0.6    4.54  4.20  4.5   3.29  6.18  0.117  0.159                                            0.5 0.6   0.5             0.01   2.90      2.05   3.03  0.16   1.08           0.35   
216 Asp-Gln  0.00211  5.89  -0.026  0.246 -0.998  0.156   0.6    4.56  4.19  4.5   3.52  6.61  0.027  0.099                                            0.5 0.6   0.5             0.01   4.07      3.04   4.03  0.10   1.00           0.32  
217 Asp-His  0.00009  7.67  -0.043  0.153 -0.998  0.017   0.5    4.59  4.11  4.4   3.66  6.87  0.037  0.029                                            0.5 0.6   0.5             0.01   2.61      1.09   2.05 9.0E-09 1.08           0.03 
218 Glu-Ser  0.00027  6.91   0.050  0.098 -0.998 -0.026   0.7    4.67  4.10  4.5   3.41  6.42  0.107  0.157                                            0.5 0.6   0.6             0.01   3.37      0.96   1.98  5.29   1.24           0.09  
219 Glu-Thr  0.00021  7.52   0.042  0.098 -0.998  0.129   0.8    4.60  4.19  4.5   3.55  6.67  0.042  0.077                                            0.5 0.6   0.6             0.01   2.96      0.93   1.96  0.006  1.12           0.08   
220 Glu-Tyr  0.000006 9.65  -0.043  0.135 -0.998 -0.029 5.0E-06 7.0E-08 2.33 4.8   3.40  4.55 -0.073  0.287                                            0.5 0.6   0.6             0.01   2.25      1.03   2.02 1.0E-06 1.00           0.03  
221 Glu-Cys  0.00009  7.82   0.033  0.126 -0.998  0.130   1.0    4.60  4.21  4.5   3.46  6.51  0.005  0.037                                            0.5 0.6   0.6             0.01   2.86      1.14   2.08 9.0E-06 1.15           0.69   
222 Glu-Asn  0.00224  5.76   0.072  0.211 -0.998  0.162   0.7    4.48  4.27  4.5   3.57  6.72 -0.037  0.077                                            0.5 0.6   0.6             0.01   2.96      1.04   2.02  0.007  1.16           0.63  
223 Glu-Gln  0.00015  7.51   0.035  0.195 -0.998  0.187   0.7    4.62  4.10  4.4   3.82  7.18 -0.005  0.050                                            0.5 0.6   0.6             0.01   2.82      1.05   2.03 4.0E-06 1.19           0.18 
224 Glu-His  0.00009  7.80   0.005  0.160 -0.998  0.080   0.6    4.63  4.07  4.3   4.01  7.54 -0.099  0.061                                            0.5 0.6   0.6             0.01   2.57      1.15   2.08 8.0E-10 1.07           0.30  
225 Lys-Ser  0.00146  5.63   0.160  0.217 -0.998  0.235   0.2    4.05  4.62  4.5   3.55  6.68  0.199 -0.037                                            1.0 0.6   0.7             0.01   2.97      0.98   1.99  0.022  1.17           0.68  
226 Thr-Lys  0.03350  4.96  -0.054  0.072 -0.998 -0.373   0.007  1.98  4.82  4.8   3.07  5.77 -0.075 -0.997                                            0.6 1.0          0.7      0.01   2.98      3.51   3.88 3.0E-08 1.79           1.06   
227 Lys-Tyr  0.00004  7.14   0.131  0.202 -0.998  0.223   0.6    4.37  4.26  4.2   4.30  8.08 -0.248  0.003                                            1.0 0.6   0.7             0.01   3.07      1.00   1.20  1.10   1.72           0.04
228 Lys-Cys  0.00141  6.11   0.119  0.163 -0.998  0.230   0.3    4.11  4.58  4.5   3.58  6.72 -0.147 -0.023                                            1.0 0.6   0.7             0.01   2.95      0.98   1.99  0.04   1.16           0.40 
229 Lys-Asn  0.00006  7.64   0.122  0.151 -0.998  0.182   0.4    4.15  4.37  4.4   3.84  7.21 -0.051 -0.119                                            1.0 0.6   0.7             0.01   3.46      4.83   5.09  3.02   2.50           1.16
230 Lys-Gln  0.00004  8.12   0.097  0.149 -0.998  0.225   0.3    4.03  4.66  4.4   3.73  7.01 -0.067 -0.026                                            1.0 0.6   0.7             0.01   2.78      1.40   2.23  3.29   1.23           0.72  
231 Lys-His  0.00001  8.29   0.113  0.117 -0.998  0.018   0.04   4.63  3.97  4.1   4.06  8.65 -0.142  0.045                                            1.0 0.6   0.7             0.01   3.34      0.98   1.99  3.36   2.08           0.04  
232 Arg-Ser  0.00013  6.50   0.145  0.153 -0.998  0.172   0.2    4.27  4.26  4.3   4.01  7.54  0.046 -0.176                                            0.8 0.6   0.3             0.01   2.86      1.05   2.02 0.0046  1.47           0.04
233 Arg-Thr  0.00002  8.07   0.115  0.098 -0.998  0.071   4.1  9.0E-05 0.52 13.7   4.45  8.37  0.111  0.034                                            0.8 0.6   0.3             0.01   3.12      0.60   2.20  0.11   1.63           0.12
234 Arg-Tyr  0.00010  6.42   0.154  0.087 -0.998  0.060   0.7    4.15  4.36  4.3   3.95  7.43  0.037 -0.054                                            0.8 0.6   0.3             0.01   3.28      1.01   2.00  0.09   3.42           0.017  
235 Arg-Cys  0.00013  6.65   0.137  0.134 -0.998  0.129   0.2    4.39  4.16  4.2   4.22  7.94  0.058 -0.109                                            0.8 0.6   0.3             0.01   2.97      1.02   2.01 0.0003  1.46           0.101   
236 Arg-Asn  0.00002  8.02   0.086  0.134 -0.998  0.183   3.5  4.0E-05 0.52 13.6   5.25  8.62  0.055 -0.139                                            0.8 0.6   0.3             0.01   2.78      0.71   2.23  0.09   1.86           0.06  
237 Arg-Gln  0.00023  6.64   0.106  0.227 -0.998  0.340   0.5    4.42  4.15  4.2   4.39  8.25  0.027 -0.086                                            0.8 0.6   0.3             0.01   3.10      1.01   2.01 1.0E-10 1.58           0.10  
238 Arg-His  0.00021  6.21   0.134  0.215 -0.998  0.320   0.4    4.43  4.11  4.1   4.45  8.36  0.029 -0.039                                            0.8 0.6   0.3             0.01   3.03      1.01   2.00 7.0E-10 1.75          0.035  
239
240 pair      eps     sigma  chi1   chi2   chipp1  chipp2  sur1  sur2  sur3  sur4  sigp1 sigp2 chis1  chis2 nstate wstate1 wstate2 wstate3 wstate4 dhead1 dhead12 dhead2 dhead21 dtail1 dtail2 epshead sig0head rborn1 rborn2 wqdip1 wqdip2 wquad1 alphapol1 alphapol2 alphiso1 alphiso2 alphiso3 alphiso4 sigiso1 sigiso2  epsin
241
242 charged-charged
243
244 Asp-Asp  0.00001  3.31  -0.111        -0.990           0.2   -56.1 -29.4  15.2  4.10       0.053                                                   0.5                        0.5            1.2    2.99      0.34                              0.93                 14.7     -11.8    0.68     33.4    4.68   
245 Glu-Glu  0.000002 4.68  -0.997        -0.990           0.05  -62.4  6.33  13.0  4.53       0.104                                                   0.5                        0.6           0.002   6.02      0.34                              0.83                 13.8     -13.0    1.00     33.3    5.13     
246 Lys-Lys  0.00027  7.01   0.167        -0.202           0.2   -0.47  3.72  33.0  5.83       0.071                                                   1.0                        0.7           0.0001  3.00      1.74                              0.014                87.6      64.0    36.7     21.2    2.11   
247 Arg-Arg  2.10     3.22   0.271        -0.146           3.7   -4.32 -2.62  33.0  4.21       0.506                                                   0.8                        0.3           0.01    4.08      0.34                              0.004                87.6      64.0    36.7     21.2    1.24  
248 Asp-Glu  0.0274   4.21  -0.934 -0.153  0.992  -0.006   5.7   -0.01  0.63  13.8  3.17  5.71 0.165  0.977                                            0.5         0.5            0.5    0.6    0.0001  4.62      4.31  0.012                       0.87       0.98      79.7      51.2    34.5     4.6     0.61     0.69   
249 Lys-Arg  0.4319   3.89   0.036  0.351  0.625   0.998   2.7    0.02  0.50  13.7  4.28  7.72 0.059  0.266                                            1.0         0.8            0.7    0.3    0.007   3.30      4.34  0.47                        0.02       0.04      79.7      51.2    34.5     4.6     0.69     0.77  
250 Asp-Lys  0.01     6.44   0.049  0.221  0.000   0.000   7.6   -1.4  -0.45  13.7  2.75  7.57 0.118 -0.998   4      0.27    1.25    1.00             1.28 2.13    0.2    1.92    0.32   0.13   0.01    4.14      2.00  4.77                 27.8   2.19       1.65      0.01      0.01    0.01     14.5    4.0      7.52   11.1     
251 Asp-Arg  0.01     4.29  -0.923  0.057  0.000   0.000   15.2  -0.71 -0.31  13.2  2.17  3.95 0.298  0.517   4      2.24    0.29    1.00             0.02 1.18    0.2    3.09    0.001  0.13   0.01    4.89      2.00  7.47                 49.6   1.46       2.12      1.18      1.18    1.18     15.61   4.0      7.88   7.02   
252 Glu-Lys  0.01     4.62  -0.997 -0.467  0.000   0.000   15.2  -0.8  -0.16  13.2  2.85  5.20 0.180  0.377   4      0.33    2.96    1.00             1.69 2.71    0.2    2.23    0.29   0.13    0.01   4.18      2.0   5.11                 55.3    2.04      1.99      0.03      0.03    0.03     14.6    4.0      6.30   9.66  
253 Glu-Arg  0.08     4.56  -0.876  0.136  0.000   0.000   17.9  -0.21  0.22  12.9  2.75  5.00 0.742 -0.991   4      0.96    0.49    1.00             0.81 2.13    0.1    2.72    1.30   0.03    0.01   4.55      3.34  0.22                 19.0    1.01      0.93      4.33      4.33    4.33     120.1   4.0      9.23   1.88