USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 LYS NZ :NH3+ 144:sc= 0.597 (180deg=0.213) USER MOD Single : A 8 SER OG : rot 44:sc= 0.595 USER MOD Single : A 10 THR OG1 : rot 88:sc= 0.375 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0.0013 X(o=0.0013,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0245 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -2.37 X(o=-2.4,f=-2.8) USER MOD Single : A 27 LYS NZ :NH3+ -163:sc= 0.381 (180deg=0.241) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 6.519 8.731 2.935 1.00 0.00 N ATOM 11 CA CYS A 2 5.782 7.596 2.296 1.00 0.00 C ATOM 12 C CYS A 2 5.714 6.397 3.251 1.00 0.00 C ATOM 13 O CYS A 2 6.596 6.186 4.064 1.00 0.00 O ATOM 14 CB CYS A 2 6.584 7.247 1.036 1.00 0.00 C ATOM 15 SG CYS A 2 8.082 6.331 1.486 1.00 0.00 S ATOM 0 HA CYS A 2 4.753 7.862 2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.972 6.650 0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.852 8.159 0.502 1.00 0.00 H new ATOM 20 N LYS A 3 4.668 5.614 3.160 1.00 0.00 N ATOM 21 CA LYS A 3 4.532 4.425 4.059 1.00 0.00 C ATOM 22 C LYS A 3 5.478 3.302 3.610 1.00 0.00 C ATOM 23 O LYS A 3 6.028 3.340 2.524 1.00 0.00 O ATOM 24 CB LYS A 3 3.070 3.985 3.927 1.00 0.00 C ATOM 25 CG LYS A 3 2.166 4.987 4.651 1.00 0.00 C ATOM 26 CD LYS A 3 0.702 4.716 4.291 1.00 0.00 C ATOM 27 CE LYS A 3 -0.121 5.997 4.479 1.00 0.00 C ATOM 28 NZ LYS A 3 -0.436 6.052 5.936 1.00 0.00 N ATOM 0 H LYS A 3 3.901 5.747 2.501 1.00 0.00 H new ATOM 0 HA LYS A 3 4.792 4.661 5.091 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.792 3.923 2.875 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.939 2.989 4.351 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.307 4.905 5.729 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.437 6.005 4.370 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.628 4.373 3.259 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.304 3.920 4.921 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.442 6.876 4.165 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.032 5.971 3.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.420 7.041 6.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.380 5.649 6.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.272 5.505 6.465 1.00 0.00 H new ATOM 42 N GLY A 4 5.673 2.305 4.441 1.00 0.00 N ATOM 43 CA GLY A 4 6.583 1.179 4.071 1.00 0.00 C ATOM 44 C GLY A 4 5.761 -0.086 3.804 1.00 0.00 C ATOM 45 O GLY A 4 5.381 -0.360 2.683 1.00 0.00 O ATOM 0 H GLY A 4 5.239 2.224 5.361 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.161 1.442 3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.297 0.997 4.874 1.00 0.00 H new ATOM 49 N PHE A 5 5.487 -0.859 4.828 1.00 0.00 N ATOM 50 CA PHE A 5 4.690 -2.111 4.640 1.00 0.00 C ATOM 51 C PHE A 5 3.731 -2.312 5.823 1.00 0.00 C ATOM 52 O PHE A 5 4.108 -2.163 6.970 1.00 0.00 O ATOM 53 CB PHE A 5 5.728 -3.238 4.588 1.00 0.00 C ATOM 54 CG PHE A 5 5.029 -4.572 4.439 1.00 0.00 C ATOM 55 CD1 PHE A 5 4.578 -4.995 3.182 1.00 0.00 C ATOM 56 CD2 PHE A 5 4.831 -5.386 5.562 1.00 0.00 C ATOM 57 CE1 PHE A 5 3.930 -6.229 3.050 1.00 0.00 C ATOM 58 CE2 PHE A 5 4.181 -6.619 5.428 1.00 0.00 C ATOM 59 CZ PHE A 5 3.731 -7.040 4.172 1.00 0.00 C ATOM 0 H PHE A 5 5.782 -0.676 5.787 1.00 0.00 H new ATOM 0 HA PHE A 5 4.078 -2.081 3.739 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.410 -3.079 3.752 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.330 -3.232 5.496 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.730 -4.369 2.315 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.180 -5.062 6.531 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.583 -6.555 2.081 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.027 -7.245 6.294 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.230 -7.991 4.069 1.00 0.00 H new ATOM 69 N GLY A 6 2.494 -2.649 5.547 1.00 0.00 N ATOM 70 CA GLY A 6 1.503 -2.862 6.647 1.00 0.00 C ATOM 71 C GLY A 6 0.925 -1.519 7.119 1.00 0.00 C ATOM 72 O GLY A 6 0.212 -1.462 8.104 1.00 0.00 O ATOM 0 H GLY A 6 2.128 -2.786 4.605 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.698 -3.509 6.299 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.982 -3.372 7.483 1.00 0.00 H new ATOM 76 N ASP A 7 1.220 -0.436 6.433 1.00 0.00 N ATOM 77 CA ASP A 7 0.680 0.893 6.855 1.00 0.00 C ATOM 78 C ASP A 7 -0.661 1.162 6.163 1.00 0.00 C ATOM 79 O ASP A 7 -0.863 0.784 5.025 1.00 0.00 O ATOM 80 CB ASP A 7 1.731 1.911 6.406 1.00 0.00 C ATOM 81 CG ASP A 7 1.888 2.998 7.474 1.00 0.00 C ATOM 82 OD1 ASP A 7 0.986 3.811 7.603 1.00 0.00 O ATOM 83 OD2 ASP A 7 2.909 3.000 8.143 1.00 0.00 O ATOM 0 H ASP A 7 1.810 -0.419 5.601 1.00 0.00 H new ATOM 0 HA ASP A 7 0.499 0.943 7.929 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.686 1.412 6.238 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.435 2.360 5.458 1.00 0.00 H new ATOM 88 N SER A 8 -1.576 1.816 6.838 1.00 0.00 N ATOM 89 CA SER A 8 -2.906 2.114 6.215 1.00 0.00 C ATOM 90 C SER A 8 -2.744 3.113 5.060 1.00 0.00 C ATOM 91 O SER A 8 -2.690 4.312 5.266 1.00 0.00 O ATOM 92 CB SER A 8 -3.761 2.715 7.337 1.00 0.00 C ATOM 93 OG SER A 8 -3.068 3.807 7.932 1.00 0.00 O ATOM 0 H SER A 8 -1.460 2.156 7.793 1.00 0.00 H new ATOM 0 HA SER A 8 -3.367 1.220 5.796 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.718 3.052 6.938 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.979 1.956 8.089 1.00 0.00 H new ATOM 0 HG SER A 8 -2.673 4.365 7.230 1.00 0.00 H new ATOM 99 N CYS A 9 -2.664 2.623 3.847 1.00 0.00 N ATOM 100 CA CYS A 9 -2.504 3.536 2.673 1.00 0.00 C ATOM 101 C CYS A 9 -3.848 3.737 1.966 1.00 0.00 C ATOM 102 O CYS A 9 -4.751 2.929 2.080 1.00 0.00 O ATOM 103 CB CYS A 9 -1.505 2.832 1.747 1.00 0.00 C ATOM 104 SG CYS A 9 -1.527 3.607 0.110 1.00 0.00 S ATOM 0 H CYS A 9 -2.703 1.629 3.619 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.153 4.525 2.969 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.502 2.887 2.171 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.758 1.775 1.662 1.00 0.00 H new ATOM 109 N THR A 10 -3.978 4.811 1.234 1.00 0.00 N ATOM 110 CA THR A 10 -5.255 5.083 0.508 1.00 0.00 C ATOM 111 C THR A 10 -5.157 4.568 -0.934 1.00 0.00 C ATOM 112 O THR A 10 -4.240 4.923 -1.653 1.00 0.00 O ATOM 113 CB THR A 10 -5.412 6.609 0.521 1.00 0.00 C ATOM 114 OG1 THR A 10 -5.323 7.080 1.859 1.00 0.00 O ATOM 115 CG2 THR A 10 -6.773 6.994 -0.064 1.00 0.00 C ATOM 0 H THR A 10 -3.252 5.516 1.106 1.00 0.00 H new ATOM 0 HA THR A 10 -6.106 4.586 0.972 1.00 0.00 H new ATOM 0 HB THR A 10 -4.622 7.058 -0.080 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.385 7.253 2.083 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.880 8.079 -0.053 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.843 6.633 -1.090 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.566 6.545 0.534 1.00 0.00 H new ATOM 123 N PRO A 11 -6.112 3.752 -1.316 1.00 0.00 N ATOM 124 CA PRO A 11 -6.130 3.194 -2.693 1.00 0.00 C ATOM 125 C PRO A 11 -6.472 4.294 -3.701 1.00 0.00 C ATOM 126 O PRO A 11 -7.450 5.006 -3.555 1.00 0.00 O ATOM 127 CB PRO A 11 -7.220 2.128 -2.638 1.00 0.00 C ATOM 128 CG PRO A 11 -8.114 2.547 -1.515 1.00 0.00 C ATOM 129 CD PRO A 11 -7.250 3.275 -0.517 1.00 0.00 C ATOM 0 HA PRO A 11 -5.170 2.784 -3.008 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.767 2.074 -3.579 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.797 1.140 -2.458 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.913 3.193 -1.878 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.589 1.680 -1.055 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.787 4.102 -0.052 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.925 2.614 0.287 1.00 0.00 H new ATOM 137 N GLY A 12 -5.652 4.450 -4.709 1.00 0.00 N ATOM 138 CA GLY A 12 -5.896 5.517 -5.723 1.00 0.00 C ATOM 139 C GLY A 12 -4.962 6.700 -5.436 1.00 0.00 C ATOM 140 O GLY A 12 -4.598 7.442 -6.330 1.00 0.00 O ATOM 0 H GLY A 12 -4.821 3.881 -4.873 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.717 5.131 -6.727 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.936 5.841 -5.686 1.00 0.00 H new ATOM 144 N LYS A 13 -4.566 6.873 -4.194 1.00 0.00 N ATOM 145 CA LYS A 13 -3.650 7.998 -3.844 1.00 0.00 C ATOM 146 C LYS A 13 -2.196 7.503 -3.782 1.00 0.00 C ATOM 147 O LYS A 13 -1.270 8.266 -3.984 1.00 0.00 O ATOM 148 CB LYS A 13 -4.116 8.483 -2.468 1.00 0.00 C ATOM 149 CG LYS A 13 -4.148 10.015 -2.445 1.00 0.00 C ATOM 150 CD LYS A 13 -5.572 10.504 -2.724 1.00 0.00 C ATOM 151 CE LYS A 13 -5.561 12.020 -2.960 1.00 0.00 C ATOM 152 NZ LYS A 13 -6.323 12.600 -1.816 1.00 0.00 N ATOM 0 H LYS A 13 -4.841 6.280 -3.410 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.679 8.797 -4.585 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.107 8.085 -2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.444 8.112 -1.694 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.811 10.381 -1.475 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.463 10.414 -3.193 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.978 9.993 -3.597 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.221 10.262 -1.883 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.542 12.406 -2.991 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.027 12.274 -3.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.357 13.635 -1.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.291 12.221 -1.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.853 12.349 -0.923 1.00 0.00 H new ATOM 166 N ASN A 14 -1.997 6.230 -3.504 1.00 0.00 N ATOM 167 CA ASN A 14 -0.612 5.661 -3.424 1.00 0.00 C ATOM 168 C ASN A 14 0.230 6.423 -2.389 1.00 0.00 C ATOM 169 O ASN A 14 1.233 7.033 -2.713 1.00 0.00 O ATOM 170 CB ASN A 14 -0.027 5.812 -4.835 1.00 0.00 C ATOM 171 CG ASN A 14 1.097 4.792 -5.036 1.00 0.00 C ATOM 172 OD1 ASN A 14 0.849 3.667 -5.420 1.00 0.00 O ATOM 173 ND2 ASN A 14 2.331 5.138 -4.788 1.00 0.00 N ATOM 0 H ASN A 14 -2.744 5.558 -3.328 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.618 4.619 -3.104 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.807 5.661 -5.581 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.356 6.823 -4.975 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.085 4.464 -4.917 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.541 6.083 -4.465 1.00 0.00 H new ATOM 180 N GLU A 15 -0.172 6.383 -1.141 1.00 0.00 N ATOM 181 CA GLU A 15 0.600 7.093 -0.071 1.00 0.00 C ATOM 182 C GLU A 15 1.923 6.367 0.211 1.00 0.00 C ATOM 183 O GLU A 15 2.880 6.966 0.663 1.00 0.00 O ATOM 184 CB GLU A 15 -0.300 7.053 1.168 1.00 0.00 C ATOM 185 CG GLU A 15 -0.781 8.468 1.501 1.00 0.00 C ATOM 186 CD GLU A 15 -2.304 8.467 1.657 1.00 0.00 C ATOM 187 OE1 GLU A 15 -2.772 8.063 2.710 1.00 0.00 O ATOM 188 OE2 GLU A 15 -2.976 8.871 0.722 1.00 0.00 O ATOM 0 H GLU A 15 -1.003 5.888 -0.816 1.00 0.00 H new ATOM 0 HA GLU A 15 0.853 8.112 -0.363 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.155 6.401 0.988 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.247 6.636 2.014 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.311 8.816 2.421 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.486 9.159 0.711 1.00 0.00 H new ATOM 195 N CYS A 16 1.980 5.083 -0.053 1.00 0.00 N ATOM 196 CA CYS A 16 3.238 4.312 0.198 1.00 0.00 C ATOM 197 C CYS A 16 4.324 4.709 -0.811 1.00 0.00 C ATOM 198 O CYS A 16 4.048 5.325 -1.825 1.00 0.00 O ATOM 199 CB CYS A 16 2.847 2.843 0.015 1.00 0.00 C ATOM 200 SG CYS A 16 3.609 1.846 1.317 1.00 0.00 S ATOM 0 H CYS A 16 1.208 4.535 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 16 3.646 4.507 1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.763 2.738 0.050 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.170 2.489 -0.964 1.00 0.00 H new ATOM 205 N CYS A 17 5.558 4.355 -0.539 1.00 0.00 N ATOM 206 CA CYS A 17 6.669 4.705 -1.481 1.00 0.00 C ATOM 207 C CYS A 17 6.516 3.922 -2.796 1.00 0.00 C ATOM 208 O CYS A 17 5.699 3.021 -2.886 1.00 0.00 O ATOM 209 CB CYS A 17 7.955 4.295 -0.752 1.00 0.00 C ATOM 210 SG CYS A 17 8.881 5.780 -0.285 1.00 0.00 S ATOM 0 H CYS A 17 5.844 3.839 0.294 1.00 0.00 H new ATOM 0 HA CYS A 17 6.672 5.763 -1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.713 3.710 0.135 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.564 3.660 -1.395 1.00 0.00 H new ATOM 215 N PRO A 18 7.306 4.292 -3.783 1.00 0.00 N ATOM 216 CA PRO A 18 7.243 3.611 -5.104 1.00 0.00 C ATOM 217 C PRO A 18 7.914 2.231 -5.052 1.00 0.00 C ATOM 218 O PRO A 18 8.743 1.892 -5.877 1.00 0.00 O ATOM 219 CB PRO A 18 7.995 4.560 -6.031 1.00 0.00 C ATOM 220 CG PRO A 18 8.924 5.328 -5.142 1.00 0.00 C ATOM 221 CD PRO A 18 8.313 5.362 -3.763 1.00 0.00 C ATOM 0 HA PRO A 18 6.222 3.421 -5.434 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.546 4.010 -6.794 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.308 5.227 -6.552 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.906 4.855 -5.114 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.068 6.339 -5.522 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.063 5.187 -2.992 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.859 6.331 -3.553 1.00 0.00 H new ATOM 229 N ASN A 19 7.540 1.433 -4.091 1.00 0.00 N ATOM 230 CA ASN A 19 8.114 0.064 -3.961 1.00 0.00 C ATOM 231 C ASN A 19 7.064 -0.885 -3.362 1.00 0.00 C ATOM 232 O ASN A 19 7.388 -1.968 -2.907 1.00 0.00 O ATOM 233 CB ASN A 19 9.307 0.226 -3.012 1.00 0.00 C ATOM 234 CG ASN A 19 10.585 -0.250 -3.707 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.841 -1.435 -3.787 1.00 0.00 O ATOM 236 ND2 ASN A 19 11.405 0.629 -4.217 1.00 0.00 N ATOM 0 H ASN A 19 6.850 1.675 -3.379 1.00 0.00 H new ATOM 0 HA ASN A 19 8.416 -0.359 -4.919 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.410 1.270 -2.716 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.141 -0.349 -2.101 1.00 0.00 H new ATOM 0 HD21 ASN A 19 12.259 0.320 -4.682 1.00 0.00 H new ATOM 0 HD22 ASN A 19 11.192 1.624 -4.151 1.00 0.00 H new ATOM 243 N TYR A 20 5.806 -0.485 -3.352 1.00 0.00 N ATOM 244 CA TYR A 20 4.741 -1.363 -2.773 1.00 0.00 C ATOM 245 C TYR A 20 3.442 -1.251 -3.584 1.00 0.00 C ATOM 246 O TYR A 20 3.412 -0.681 -4.659 1.00 0.00 O ATOM 247 CB TYR A 20 4.521 -0.838 -1.348 1.00 0.00 C ATOM 248 CG TYR A 20 5.762 -1.059 -0.515 1.00 0.00 C ATOM 249 CD1 TYR A 20 6.006 -2.312 0.058 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.668 -0.010 -0.316 1.00 0.00 C ATOM 251 CE1 TYR A 20 7.156 -2.517 0.828 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.819 -0.215 0.453 1.00 0.00 C ATOM 253 CZ TYR A 20 8.064 -1.469 1.026 1.00 0.00 C ATOM 254 OH TYR A 20 9.199 -1.672 1.784 1.00 0.00 O ATOM 0 H TYR A 20 5.478 0.408 -3.719 1.00 0.00 H new ATOM 0 HA TYR A 20 5.032 -2.413 -2.787 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.278 0.224 -1.377 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.672 -1.347 -0.892 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.307 -3.121 -0.094 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.478 0.958 -0.756 1.00 0.00 H new ATOM 0 HE1 TYR A 20 7.344 -3.484 1.270 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.518 0.594 0.605 1.00 0.00 H new ATOM 0 HH TYR A 20 9.721 -0.843 1.820 1.00 0.00 H new ATOM 264 N ALA A 21 2.370 -1.795 -3.062 1.00 0.00 N ATOM 265 CA ALA A 21 1.057 -1.738 -3.771 1.00 0.00 C ATOM 266 C ALA A 21 -0.072 -1.549 -2.750 1.00 0.00 C ATOM 267 O ALA A 21 -0.362 -2.433 -1.962 1.00 0.00 O ATOM 268 CB ALA A 21 0.930 -3.090 -4.476 1.00 0.00 C ATOM 0 H ALA A 21 2.350 -2.281 -2.165 1.00 0.00 H new ATOM 0 HA ALA A 21 0.995 -0.909 -4.476 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.013 -3.128 -5.022 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.759 -3.216 -5.173 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.953 -3.890 -3.736 1.00 0.00 H new ATOM 274 N CYS A 22 -0.707 -0.403 -2.752 1.00 0.00 N ATOM 275 CA CYS A 22 -1.815 -0.150 -1.777 1.00 0.00 C ATOM 276 C CYS A 22 -3.070 -0.934 -2.182 1.00 0.00 C ATOM 277 O CYS A 22 -3.551 -0.823 -3.294 1.00 0.00 O ATOM 278 CB CYS A 22 -2.073 1.358 -1.840 1.00 0.00 C ATOM 279 SG CYS A 22 -0.672 2.238 -1.104 1.00 0.00 S ATOM 0 H CYS A 22 -0.506 0.370 -3.387 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.555 -0.472 -0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.211 1.672 -2.875 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.992 1.604 -1.307 1.00 0.00 H new ATOM 284 N SER A 23 -3.596 -1.731 -1.284 1.00 0.00 N ATOM 285 CA SER A 23 -4.816 -2.537 -1.603 1.00 0.00 C ATOM 286 C SER A 23 -6.078 -1.827 -1.099 1.00 0.00 C ATOM 287 O SER A 23 -6.043 -1.088 -0.132 1.00 0.00 O ATOM 288 CB SER A 23 -4.614 -3.861 -0.865 1.00 0.00 C ATOM 289 OG SER A 23 -5.703 -4.733 -1.144 1.00 0.00 O ATOM 0 H SER A 23 -3.231 -1.858 -0.340 1.00 0.00 H new ATOM 0 HA SER A 23 -4.946 -2.679 -2.676 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.677 -4.323 -1.175 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.542 -3.684 0.208 1.00 0.00 H new ATOM 0 HG SER A 23 -5.572 -5.582 -0.672 1.00 0.00 H new ATOM 295 N SER A 24 -7.195 -2.054 -1.748 1.00 0.00 N ATOM 296 CA SER A 24 -8.469 -1.404 -1.311 1.00 0.00 C ATOM 297 C SER A 24 -9.190 -2.289 -0.289 1.00 0.00 C ATOM 298 O SER A 24 -9.619 -1.824 0.750 1.00 0.00 O ATOM 299 CB SER A 24 -9.303 -1.255 -2.585 1.00 0.00 C ATOM 300 OG SER A 24 -10.118 -0.096 -2.478 1.00 0.00 O ATOM 0 H SER A 24 -7.278 -2.662 -2.562 1.00 0.00 H new ATOM 0 HA SER A 24 -8.297 -0.442 -0.829 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.650 -1.176 -3.454 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.924 -2.138 -2.733 1.00 0.00 H new ATOM 0 HG SER A 24 -10.653 0.004 -3.293 1.00 0.00 H new ATOM 306 N LYS A 25 -9.313 -3.563 -0.573 1.00 0.00 N ATOM 307 CA LYS A 25 -9.995 -4.492 0.386 1.00 0.00 C ATOM 308 C LYS A 25 -9.164 -4.638 1.672 1.00 0.00 C ATOM 309 O LYS A 25 -9.692 -4.917 2.731 1.00 0.00 O ATOM 310 CB LYS A 25 -10.108 -5.838 -0.347 1.00 0.00 C ATOM 311 CG LYS A 25 -8.716 -6.341 -0.757 1.00 0.00 C ATOM 312 CD LYS A 25 -8.590 -7.835 -0.443 1.00 0.00 C ATOM 313 CE LYS A 25 -8.929 -8.655 -1.693 1.00 0.00 C ATOM 314 NZ LYS A 25 -10.292 -9.208 -1.441 1.00 0.00 N ATOM 0 H LYS A 25 -8.971 -4.001 -1.428 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.975 -4.119 0.684 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.592 -6.572 0.298 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.737 -5.727 -1.230 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.556 -6.169 -1.821 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.946 -5.782 -0.225 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.577 -8.063 -0.110 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.261 -8.103 0.373 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.916 -8.033 -2.588 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.203 -9.453 -1.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.590 -9.781 -2.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.273 -9.802 -0.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.964 -8.426 -1.303 1.00 0.00 H new ATOM 328 N HIS A 26 -7.870 -4.441 1.581 1.00 0.00 N ATOM 329 CA HIS A 26 -6.995 -4.552 2.786 1.00 0.00 C ATOM 330 C HIS A 26 -6.754 -3.163 3.391 1.00 0.00 C ATOM 331 O HIS A 26 -6.542 -3.026 4.582 1.00 0.00 O ATOM 332 CB HIS A 26 -5.687 -5.150 2.265 1.00 0.00 C ATOM 333 CG HIS A 26 -5.846 -6.635 2.077 1.00 0.00 C ATOM 334 ND1 HIS A 26 -4.996 -7.372 1.266 1.00 0.00 N ATOM 335 CD2 HIS A 26 -6.748 -7.536 2.588 1.00 0.00 C ATOM 336 CE1 HIS A 26 -5.401 -8.654 1.313 1.00 0.00 C ATOM 337 NE2 HIS A 26 -6.465 -8.809 2.105 1.00 0.00 N ATOM 0 H HIS A 26 -7.382 -4.207 0.717 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.439 -5.165 3.570 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.413 -4.682 1.320 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.878 -4.947 2.967 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -7.555 -7.293 3.263 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.924 -9.460 0.775 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.963 -9.675 2.311 1.00 0.00 H new ATOM 345 N LYS A 27 -6.793 -2.137 2.570 1.00 0.00 N ATOM 346 CA LYS A 27 -6.581 -0.732 3.051 1.00 0.00 C ATOM 347 C LYS A 27 -5.167 -0.517 3.621 1.00 0.00 C ATOM 348 O LYS A 27 -4.915 0.473 4.282 1.00 0.00 O ATOM 349 CB LYS A 27 -7.645 -0.497 4.133 1.00 0.00 C ATOM 350 CG LYS A 27 -8.719 0.455 3.597 1.00 0.00 C ATOM 351 CD LYS A 27 -8.552 1.837 4.238 1.00 0.00 C ATOM 352 CE LYS A 27 -7.521 2.651 3.446 1.00 0.00 C ATOM 353 NZ LYS A 27 -6.493 3.065 4.445 1.00 0.00 N ATOM 0 H LYS A 27 -6.966 -2.217 1.568 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.673 -0.027 2.225 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.097 -1.445 4.425 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.184 -0.076 5.026 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.640 0.535 2.513 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.711 0.060 3.816 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.508 2.360 4.254 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.229 1.732 5.274 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.077 2.054 2.649 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.983 3.519 2.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.926 3.845 4.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.964 3.380 5.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.872 2.259 4.659 1.00 0.00 H new ATOM 367 N TRP A 28 -4.233 -1.407 3.360 1.00 0.00 N ATOM 368 CA TRP A 28 -2.846 -1.198 3.886 1.00 0.00 C ATOM 369 C TRP A 28 -1.817 -1.326 2.754 1.00 0.00 C ATOM 370 O TRP A 28 -2.153 -1.651 1.629 1.00 0.00 O ATOM 371 CB TRP A 28 -2.630 -2.251 4.991 1.00 0.00 C ATOM 372 CG TRP A 28 -2.541 -3.644 4.437 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.637 -4.078 3.526 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.358 -4.800 4.779 1.00 0.00 C ATOM 375 NE1 TRP A 28 -1.861 -5.419 3.277 1.00 0.00 N ATOM 376 CE2 TRP A 28 -2.909 -5.910 4.026 1.00 0.00 C ATOM 377 CE3 TRP A 28 -4.440 -4.987 5.657 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.511 -7.163 4.142 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -5.049 -6.246 5.775 1.00 0.00 C ATOM 380 CH2 TRP A 28 -4.585 -7.332 5.020 1.00 0.00 C ATOM 0 H TRP A 28 -4.370 -2.257 2.813 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.718 -0.197 4.297 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.715 -2.020 5.537 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.451 -2.198 5.707 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.867 -3.474 3.069 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.317 -5.977 2.619 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.805 -4.157 6.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.150 -7.996 3.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.880 -6.379 6.452 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.057 -8.299 5.117 1.00 0.00 H new ATOM 391 N CYS A 29 -0.568 -1.055 3.042 1.00 0.00 N ATOM 392 CA CYS A 29 0.485 -1.142 1.986 1.00 0.00 C ATOM 393 C CYS A 29 1.141 -2.528 1.987 1.00 0.00 C ATOM 394 O CYS A 29 1.455 -3.076 3.026 1.00 0.00 O ATOM 395 CB CYS A 29 1.506 -0.064 2.357 1.00 0.00 C ATOM 396 SG CYS A 29 2.786 0.018 1.082 1.00 0.00 S ATOM 0 H CYS A 29 -0.233 -0.777 3.964 1.00 0.00 H new ATOM 0 HA CYS A 29 0.075 -0.993 0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.011 0.903 2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.955 -0.291 3.324 1.00 0.00 H new ATOM 401 N LYS A 30 1.354 -3.093 0.824 1.00 0.00 N ATOM 402 CA LYS A 30 1.996 -4.441 0.742 1.00 0.00 C ATOM 403 C LYS A 30 2.827 -4.555 -0.542 1.00 0.00 C ATOM 404 O LYS A 30 2.545 -3.910 -1.530 1.00 0.00 O ATOM 405 CB LYS A 30 0.840 -5.448 0.737 1.00 0.00 C ATOM 406 CG LYS A 30 -0.068 -5.211 -0.477 1.00 0.00 C ATOM 407 CD LYS A 30 -0.676 -6.540 -0.929 1.00 0.00 C ATOM 408 CE LYS A 30 -2.117 -6.314 -1.398 1.00 0.00 C ATOM 409 NZ LYS A 30 -2.392 -7.425 -2.355 1.00 0.00 N ATOM 0 H LYS A 30 1.110 -2.677 -0.075 1.00 0.00 H new ATOM 0 HA LYS A 30 2.676 -4.621 1.575 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.234 -6.464 0.712 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.262 -5.353 1.656 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.859 -4.506 -0.220 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.504 -4.766 -1.291 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.083 -6.966 -1.738 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.658 -7.257 -0.108 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.813 -6.335 -0.559 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.227 -5.342 -1.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.362 -7.337 -2.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.719 -7.376 -3.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.287 -8.337 -1.867 1.00 0.00 H new ATOM 423 N VAL A 31 3.848 -5.372 -0.531 1.00 0.00 N ATOM 424 CA VAL A 31 4.703 -5.528 -1.751 1.00 0.00 C ATOM 425 C VAL A 31 3.906 -6.186 -2.886 1.00 0.00 C ATOM 426 O VAL A 31 2.967 -6.926 -2.650 1.00 0.00 O ATOM 427 CB VAL A 31 5.880 -6.424 -1.326 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.728 -5.702 -0.276 1.00 0.00 C ATOM 429 CG2 VAL A 31 5.357 -7.742 -0.740 1.00 0.00 C ATOM 0 H VAL A 31 4.129 -5.939 0.269 1.00 0.00 H new ATOM 0 HA VAL A 31 5.049 -4.564 -2.124 1.00 0.00 H new ATOM 0 HB VAL A 31 6.491 -6.640 -2.203 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.560 -6.340 0.022 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.115 -4.774 -0.696 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.114 -5.477 0.596 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.199 -8.368 -0.443 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.736 -7.532 0.131 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.764 -8.264 -1.491 1.00 0.00 H new