read (isidep,*) (icharge(i),i=1,ntyp) do i=1,ntyp do j=1,i read(isidep,*) & eps(i,j),sigma(i,j),chi(i,j),chi(j,i),chipp(i,j),chipp(j,i), & (alphasur(k,i,j),k=1,4),sigmap(i,j),sigmap(j,i), & chis(i,j),chis(j,i), & nstate(i,j),(wstate(k,i,j),k=1,4), & (dhead(k,i,j),l=1,2),(dhead(k,j,i),k=1,2),,dtail(i,j),dtail(j,i), & epshead(i,j),sig0head(i,j), & rborn(i,j),(wqdip(k,i,j),k=1,2),wquad(i,j), & alphapol(i,j),alphapol(j,i), & (alphiso(k,i,j),k=1,4),sigiso(i,j) 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 hydrophobic-hydrophobic Gly-Gly 0.004 5.13 90.0 -39.9 50.6 0.01 Ala-Ala 0.0005 6.40 0.238 0.503 16.6 -0.08 0.78 31.7 7.46 0.158 Val-Val 0.0023 7.05 0.158 0.267 149.8 -0.56 0.45 5.84 8.89 0.105 Leu-Leu 0.0107 6.20 0.322 0.546 135.5 -0.59 0.42 14.4 10.4 0.171 Ile-Ile 0.0107 6.20 0.322 0.546 135.5 -0.59 0.42 14.4 10.4 0.171 Pro-Pro 0.0102 4.71 0.349 0.535 49.9 -0.53 0.47 5.71 7.8 0.170 Phe-Phe 0.0589 4.76 0.581 0.914 0.84 2.88 2.84 33.1 10.8 0.157 Met-Met 0.0556 4.39 0.587 0.892 9.13 -0.27 0.66 33.1 9.59 0.206 Trp-Trp 0.1891 3.86 0.750 0.992 6.82 -1.03 0.35 32.7 8.72 0.002 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 Leu-Ile 0.0107 6.20 0.322 0.546 135.5 -0.59 0.42 14.4 10.4 0.171 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 polar-hydrophobic or hydrophobic-polar 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 polar-polar 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 charged-hydrophobic or hydrophobic-charged 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 charged-polar or polar-charged 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 charged-charged 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 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 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 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 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 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 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 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 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 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