USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 316 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -19:sc= 0.701 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -112:sc= -0.48 (180deg=-1.16) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.269 K(o=-0.27,f=-1.3) USER MOD Single : A 16 LYS NZ :NH3+ -152:sc= -0.272 (180deg=-1.3) USER MOD Single : A 20 LYS NZ :NH3+ 165:sc= -0.0186 (180deg=-0.192) USER MOD Single : A 21 SER OG : rot -160:sc= -0.956 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0811 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -130:sc= -0.0769 (180deg=-0.457) USER MOD Single : A 32 GLN : amide:sc= -0.483 X(o=-0.48,f=-0.13) USER MOD Single : A 36 SER OG : rot -67:sc= 1.1 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 41:sc= 1.14 USER MOD Single : A 44 SER OG : rot -56:sc= 0.922 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.754 -26.983 10.022 1.00 0.00 N ATOM 2 CA GLY A 1 10.270 -26.437 11.277 1.00 0.00 C ATOM 3 C GLY A 1 10.862 -25.075 11.582 1.00 0.00 C ATOM 4 O GLY A 1 12.059 -24.855 11.399 1.00 0.00 O ATOM 0 H1 GLY A 1 10.321 -27.914 9.858 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.500 -26.342 9.244 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.788 -27.085 10.064 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.183 -26.358 11.241 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.512 -27.125 12.087 1.00 0.00 H new ATOM 8 N SER A 2 10.021 -24.157 12.048 1.00 0.00 N ATOM 9 CA SER A 2 10.466 -22.807 12.374 1.00 0.00 C ATOM 10 C SER A 2 9.483 -22.124 13.320 1.00 0.00 C ATOM 11 O SER A 2 8.383 -21.742 12.920 1.00 0.00 O ATOM 12 CB SER A 2 10.625 -21.977 11.098 1.00 0.00 C ATOM 13 OG SER A 2 11.522 -22.598 10.194 1.00 0.00 O ATOM 0 H SER A 2 9.028 -24.324 12.208 1.00 0.00 H new ATOM 0 HA SER A 2 11.432 -22.880 12.874 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.654 -21.849 10.621 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.990 -20.982 11.351 1.00 0.00 H new ATOM 0 HG SER A 2 12.080 -23.242 10.678 1.00 0.00 H new ATOM 19 N SER A 3 9.889 -21.974 14.576 1.00 0.00 N ATOM 20 CA SER A 3 9.043 -21.340 15.582 1.00 0.00 C ATOM 21 C SER A 3 8.946 -19.837 15.341 1.00 0.00 C ATOM 22 O SER A 3 9.958 -19.151 15.210 1.00 0.00 O ATOM 23 CB SER A 3 9.593 -21.609 16.984 1.00 0.00 C ATOM 24 OG SER A 3 9.077 -22.819 17.511 1.00 0.00 O ATOM 0 H SER A 3 10.798 -22.282 14.922 1.00 0.00 H new ATOM 0 HA SER A 3 8.044 -21.768 15.503 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.681 -21.659 16.948 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.334 -20.781 17.645 1.00 0.00 H new ATOM 0 HG SER A 3 9.445 -22.969 18.407 1.00 0.00 H new ATOM 30 N GLY A 4 7.717 -19.332 15.283 1.00 0.00 N ATOM 31 CA GLY A 4 7.508 -17.913 15.058 1.00 0.00 C ATOM 32 C GLY A 4 6.584 -17.642 13.887 1.00 0.00 C ATOM 33 O GLY A 4 7.013 -17.126 12.856 1.00 0.00 O ATOM 0 H GLY A 4 6.863 -19.880 15.388 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.090 -17.463 15.959 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.469 -17.431 14.878 1.00 0.00 H new ATOM 37 N SER A 5 5.312 -17.993 14.046 1.00 0.00 N ATOM 38 CA SER A 5 4.325 -17.790 12.992 1.00 0.00 C ATOM 39 C SER A 5 4.331 -16.341 12.515 1.00 0.00 C ATOM 40 O SER A 5 5.027 -15.494 13.075 1.00 0.00 O ATOM 41 CB SER A 5 2.929 -18.169 13.490 1.00 0.00 C ATOM 42 OG SER A 5 2.573 -17.412 14.634 1.00 0.00 O ATOM 0 H SER A 5 4.941 -18.419 14.895 1.00 0.00 H new ATOM 0 HA SER A 5 4.589 -18.433 12.152 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.199 -18.002 12.698 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.901 -19.232 13.730 1.00 0.00 H new ATOM 0 HG SER A 5 1.676 -17.671 14.932 1.00 0.00 H new ATOM 48 N SER A 6 3.549 -16.063 11.476 1.00 0.00 N ATOM 49 CA SER A 6 3.466 -14.718 10.920 1.00 0.00 C ATOM 50 C SER A 6 2.072 -14.132 11.122 1.00 0.00 C ATOM 51 O SER A 6 1.919 -13.034 11.657 1.00 0.00 O ATOM 52 CB SER A 6 3.813 -14.737 9.430 1.00 0.00 C ATOM 53 OG SER A 6 3.505 -13.496 8.819 1.00 0.00 O ATOM 0 H SER A 6 2.964 -16.752 11.003 1.00 0.00 H new ATOM 0 HA SER A 6 4.185 -14.089 11.445 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.873 -14.955 9.303 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.262 -15.536 8.935 1.00 0.00 H new ATOM 0 HG SER A 6 3.737 -13.533 7.868 1.00 0.00 H new ATOM 59 N GLY A 7 1.057 -14.873 10.689 1.00 0.00 N ATOM 60 CA GLY A 7 -0.312 -14.411 10.830 1.00 0.00 C ATOM 61 C GLY A 7 -0.447 -12.919 10.602 1.00 0.00 C ATOM 62 O GLY A 7 -0.368 -12.129 11.543 1.00 0.00 O ATOM 0 H GLY A 7 1.158 -15.785 10.243 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.946 -14.943 10.121 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.674 -14.657 11.828 1.00 0.00 H new ATOM 66 N THR A 8 -0.651 -12.530 9.347 1.00 0.00 N ATOM 67 CA THR A 8 -0.794 -11.123 8.996 1.00 0.00 C ATOM 68 C THR A 8 -2.246 -10.779 8.685 1.00 0.00 C ATOM 69 O THR A 8 -2.648 -9.618 8.753 1.00 0.00 O ATOM 70 CB THR A 8 0.080 -10.754 7.783 1.00 0.00 C ATOM 71 OG1 THR A 8 -0.208 -9.417 7.360 1.00 0.00 O ATOM 72 CG2 THR A 8 -0.160 -11.718 6.630 1.00 0.00 C ATOM 0 H THR A 8 -0.721 -13.171 8.556 1.00 0.00 H new ATOM 0 HA THR A 8 -0.464 -10.547 9.860 1.00 0.00 H new ATOM 0 HB THR A 8 1.126 -10.823 8.083 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.353 -9.190 6.589 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.468 -11.438 5.784 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.088 -12.732 6.946 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.208 -11.676 6.333 1.00 0.00 H new ATOM 80 N GLY A 9 -3.031 -11.797 8.344 1.00 0.00 N ATOM 81 CA GLY A 9 -4.431 -11.581 8.029 1.00 0.00 C ATOM 82 C GLY A 9 -4.643 -11.167 6.586 1.00 0.00 C ATOM 83 O GLY A 9 -3.774 -11.375 5.740 1.00 0.00 O ATOM 0 H GLY A 9 -2.722 -12.767 8.280 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.990 -12.495 8.227 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.834 -10.812 8.688 1.00 0.00 H new ATOM 87 N GLU A 10 -5.802 -10.580 6.304 1.00 0.00 N ATOM 88 CA GLU A 10 -6.126 -10.139 4.953 1.00 0.00 C ATOM 89 C GLU A 10 -6.479 -8.655 4.935 1.00 0.00 C ATOM 90 O GLU A 10 -7.130 -8.148 5.849 1.00 0.00 O ATOM 91 CB GLU A 10 -7.289 -10.958 4.390 1.00 0.00 C ATOM 92 CG GLU A 10 -6.860 -12.278 3.771 1.00 0.00 C ATOM 93 CD GLU A 10 -8.022 -13.230 3.565 1.00 0.00 C ATOM 94 OE1 GLU A 10 -8.705 -13.556 4.559 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.249 -13.650 2.411 1.00 0.00 O ATOM 0 H GLU A 10 -6.532 -10.399 6.993 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.247 -10.293 4.328 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.003 -11.156 5.189 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.809 -10.365 3.637 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.378 -12.086 2.812 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.117 -12.751 4.412 1.00 0.00 H new ATOM 102 N LYS A 11 -6.045 -7.962 3.888 1.00 0.00 N ATOM 103 CA LYS A 11 -6.315 -6.536 3.748 1.00 0.00 C ATOM 104 C LYS A 11 -6.778 -6.205 2.333 1.00 0.00 C ATOM 105 O LYS A 11 -6.292 -6.764 1.349 1.00 0.00 O ATOM 106 CB LYS A 11 -5.063 -5.723 4.089 1.00 0.00 C ATOM 107 CG LYS A 11 -4.635 -5.847 5.541 1.00 0.00 C ATOM 108 CD LYS A 11 -3.151 -5.565 5.711 1.00 0.00 C ATOM 109 CE LYS A 11 -2.794 -5.319 7.169 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.902 -3.879 7.531 1.00 0.00 N ATOM 0 H LYS A 11 -5.504 -8.365 3.123 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.113 -6.274 4.443 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.243 -6.048 3.448 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.248 -4.673 3.862 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.211 -5.152 6.152 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.859 -6.850 5.903 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.574 -6.408 5.331 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.874 -4.695 5.116 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.454 -5.905 7.808 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.778 -5.666 7.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.954 -3.498 7.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.332 -3.354 6.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.496 -3.778 8.379 1.00 0.00 H new ATOM 124 N PRO A 12 -7.738 -5.275 2.225 1.00 0.00 N ATOM 125 CA PRO A 12 -8.285 -4.848 0.934 1.00 0.00 C ATOM 126 C PRO A 12 -7.280 -4.046 0.115 1.00 0.00 C ATOM 127 O PRO A 12 -7.271 -4.115 -1.115 1.00 0.00 O ATOM 128 CB PRO A 12 -9.477 -3.971 1.327 1.00 0.00 C ATOM 129 CG PRO A 12 -9.145 -3.470 2.690 1.00 0.00 C ATOM 130 CD PRO A 12 -8.362 -4.568 3.356 1.00 0.00 C ATOM 0 HA PRO A 12 -8.552 -5.696 0.304 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.612 -3.148 0.625 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.405 -4.543 1.330 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.561 -2.551 2.636 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.050 -3.240 3.252 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.615 -4.170 4.042 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.008 -5.228 3.936 1.00 0.00 H new ATOM 138 N TYR A 13 -6.435 -3.287 0.803 1.00 0.00 N ATOM 139 CA TYR A 13 -5.427 -2.470 0.138 1.00 0.00 C ATOM 140 C TYR A 13 -4.054 -3.129 0.216 1.00 0.00 C ATOM 141 O TYR A 13 -3.632 -3.587 1.277 1.00 0.00 O ATOM 142 CB TYR A 13 -5.373 -1.077 0.767 1.00 0.00 C ATOM 143 CG TYR A 13 -6.732 -0.436 0.938 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.314 0.291 -0.093 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.434 -0.559 2.131 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.555 0.878 0.060 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.677 0.024 2.292 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.233 0.741 1.253 1.00 0.00 C ATOM 149 OH TYR A 13 -10.470 1.324 1.409 1.00 0.00 O ATOM 0 H TYR A 13 -6.428 -3.220 1.821 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.706 -2.377 -0.912 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.888 -1.146 1.741 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.752 -0.431 0.146 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.787 0.399 -1.030 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.001 -1.120 2.946 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.992 1.442 -0.751 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.210 -0.081 3.226 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.812 1.131 2.307 1.00 0.00 H new ATOM 159 N ASN A 14 -3.360 -3.172 -0.917 1.00 0.00 N ATOM 160 CA ASN A 14 -2.033 -3.775 -0.978 1.00 0.00 C ATOM 161 C ASN A 14 -1.146 -3.037 -1.975 1.00 0.00 C ATOM 162 O ASN A 14 -1.458 -2.961 -3.164 1.00 0.00 O ATOM 163 CB ASN A 14 -2.138 -5.251 -1.367 1.00 0.00 C ATOM 164 CG ASN A 14 -2.833 -5.450 -2.700 1.00 0.00 C ATOM 165 OD1 ASN A 14 -4.008 -5.117 -2.856 1.00 0.00 O ATOM 166 ND2 ASN A 14 -2.107 -5.994 -3.670 1.00 0.00 N ATOM 0 H ASN A 14 -3.694 -2.797 -1.805 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.580 -3.698 0.011 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.139 -5.684 -1.413 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.683 -5.790 -0.592 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.520 -6.151 -4.589 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.136 -6.255 -3.496 1.00 0.00 H new ATOM 173 N CYS A 15 -0.037 -2.494 -1.484 1.00 0.00 N ATOM 174 CA CYS A 15 0.897 -1.761 -2.330 1.00 0.00 C ATOM 175 C CYS A 15 1.553 -2.691 -3.347 1.00 0.00 C ATOM 176 O CYS A 15 1.959 -3.805 -3.016 1.00 0.00 O ATOM 177 CB CYS A 15 1.970 -1.084 -1.475 1.00 0.00 C ATOM 178 SG CYS A 15 3.122 -0.037 -2.420 1.00 0.00 S ATOM 0 H CYS A 15 0.237 -2.548 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 15 0.337 -0.997 -2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.482 -0.474 -0.714 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.540 -1.852 -0.951 1.00 0.00 H new ATOM 183 N LYS A 16 1.654 -2.225 -4.587 1.00 0.00 N ATOM 184 CA LYS A 16 2.262 -3.011 -5.654 1.00 0.00 C ATOM 185 C LYS A 16 3.727 -2.633 -5.842 1.00 0.00 C ATOM 186 O LYS A 16 4.540 -3.453 -6.267 1.00 0.00 O ATOM 187 CB LYS A 16 1.499 -2.807 -6.965 1.00 0.00 C ATOM 188 CG LYS A 16 1.910 -3.771 -8.064 1.00 0.00 C ATOM 189 CD LYS A 16 1.303 -5.148 -7.855 1.00 0.00 C ATOM 190 CE LYS A 16 -0.051 -5.269 -8.537 1.00 0.00 C ATOM 191 NZ LYS A 16 -1.144 -4.693 -7.706 1.00 0.00 N ATOM 0 H LYS A 16 1.322 -1.306 -4.878 1.00 0.00 H new ATOM 0 HA LYS A 16 2.210 -4.062 -5.371 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.431 -2.919 -6.776 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.656 -1.786 -7.312 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.596 -3.377 -9.031 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.997 -3.852 -8.090 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.979 -5.908 -8.247 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.193 -5.340 -6.788 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.020 -4.759 -9.500 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.263 -6.319 -8.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.038 -5.177 -7.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.918 -4.821 -6.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.240 -3.678 -7.913 1.00 0.00 H new ATOM 205 N GLU A 17 4.058 -1.386 -5.520 1.00 0.00 N ATOM 206 CA GLU A 17 5.426 -0.900 -5.653 1.00 0.00 C ATOM 207 C GLU A 17 6.406 -1.832 -4.945 1.00 0.00 C ATOM 208 O GLU A 17 7.311 -2.389 -5.567 1.00 0.00 O ATOM 209 CB GLU A 17 5.547 0.514 -5.082 1.00 0.00 C ATOM 210 CG GLU A 17 5.065 1.597 -6.032 1.00 0.00 C ATOM 211 CD GLU A 17 5.558 1.391 -7.451 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.772 1.565 -7.687 1.00 0.00 O ATOM 213 OE2 GLU A 17 4.731 1.057 -8.325 1.00 0.00 O ATOM 0 H GLU A 17 3.397 -0.695 -5.165 1.00 0.00 H new ATOM 0 HA GLU A 17 5.674 -0.878 -6.714 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.974 0.573 -4.156 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.589 0.705 -4.825 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.975 1.618 -6.030 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.404 2.568 -5.671 1.00 0.00 H new ATOM 220 N CYS A 18 6.218 -1.997 -3.640 1.00 0.00 N ATOM 221 CA CYS A 18 7.084 -2.859 -2.845 1.00 0.00 C ATOM 222 C CYS A 18 6.405 -4.196 -2.559 1.00 0.00 C ATOM 223 O CYS A 18 7.038 -5.249 -2.612 1.00 0.00 O ATOM 224 CB CYS A 18 7.455 -2.171 -1.530 1.00 0.00 C ATOM 225 SG CYS A 18 6.023 -1.638 -0.539 1.00 0.00 S ATOM 0 H CYS A 18 5.473 -1.545 -3.110 1.00 0.00 H new ATOM 0 HA CYS A 18 7.992 -3.047 -3.417 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.062 -2.853 -0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.075 -1.302 -1.750 1.00 0.00 H new ATOM 230 N GLY A 19 5.112 -4.144 -2.255 1.00 0.00 N ATOM 231 CA GLY A 19 4.368 -5.356 -1.965 1.00 0.00 C ATOM 232 C GLY A 19 3.943 -5.441 -0.512 1.00 0.00 C ATOM 233 O GLY A 19 4.181 -6.449 0.154 1.00 0.00 O ATOM 0 H GLY A 19 4.566 -3.284 -2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.484 -5.398 -2.602 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.981 -6.223 -2.213 1.00 0.00 H new ATOM 237 N LYS A 20 3.312 -4.381 -0.019 1.00 0.00 N ATOM 238 CA LYS A 20 2.852 -4.339 1.364 1.00 0.00 C ATOM 239 C LYS A 20 1.331 -4.428 1.435 1.00 0.00 C ATOM 240 O LYS A 20 0.659 -4.553 0.411 1.00 0.00 O ATOM 241 CB LYS A 20 3.330 -3.054 2.043 1.00 0.00 C ATOM 242 CG LYS A 20 4.691 -3.185 2.705 1.00 0.00 C ATOM 243 CD LYS A 20 5.020 -1.966 3.550 1.00 0.00 C ATOM 244 CE LYS A 20 4.236 -1.963 4.854 1.00 0.00 C ATOM 245 NZ LYS A 20 4.710 -3.022 5.788 1.00 0.00 N ATOM 0 H LYS A 20 3.107 -3.539 -0.557 1.00 0.00 H new ATOM 0 HA LYS A 20 3.273 -5.198 1.887 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.371 -2.255 1.302 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.598 -2.756 2.793 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.708 -4.078 3.330 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.457 -3.317 1.941 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.088 -1.950 3.766 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.795 -1.060 2.987 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.330 -0.988 5.332 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.177 -2.113 4.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.341 -2.834 6.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.371 -3.950 5.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.750 -3.023 5.813 1.00 0.00 H new ATOM 259 N SER A 21 0.795 -4.362 2.649 1.00 0.00 N ATOM 260 CA SER A 21 -0.647 -4.438 2.852 1.00 0.00 C ATOM 261 C SER A 21 -1.121 -3.338 3.798 1.00 0.00 C ATOM 262 O SER A 21 -0.358 -2.850 4.632 1.00 0.00 O ATOM 263 CB SER A 21 -1.033 -5.809 3.411 1.00 0.00 C ATOM 264 OG SER A 21 -0.472 -6.012 4.696 1.00 0.00 O ATOM 0 H SER A 21 1.337 -4.256 3.507 1.00 0.00 H new ATOM 0 HA SER A 21 -1.133 -4.297 1.887 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.119 -5.890 3.468 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.690 -6.591 2.733 1.00 0.00 H new ATOM 0 HG SER A 21 -0.454 -6.971 4.897 1.00 0.00 H new ATOM 270 N PHE A 22 -2.385 -2.954 3.662 1.00 0.00 N ATOM 271 CA PHE A 22 -2.962 -1.911 4.503 1.00 0.00 C ATOM 272 C PHE A 22 -4.463 -2.121 4.677 1.00 0.00 C ATOM 273 O PHE A 22 -5.163 -2.489 3.733 1.00 0.00 O ATOM 274 CB PHE A 22 -2.696 -0.532 3.897 1.00 0.00 C ATOM 275 CG PHE A 22 -1.236 -0.191 3.800 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.579 0.409 4.862 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.521 -0.471 2.646 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.764 0.724 4.776 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.822 -0.160 2.555 1.00 0.00 C ATOM 280 CZ PHE A 22 1.465 0.440 3.620 1.00 0.00 C ATOM 0 H PHE A 22 -3.030 -3.349 2.978 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.489 -1.967 5.483 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.138 -0.490 2.901 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.198 0.224 4.500 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.123 0.633 5.768 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.019 -0.937 1.809 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.265 1.191 5.611 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.369 -0.386 1.652 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.514 0.687 3.549 1.00 0.00 H new ATOM 290 N ARG A 23 -4.951 -1.886 5.891 1.00 0.00 N ATOM 291 CA ARG A 23 -6.368 -2.051 6.190 1.00 0.00 C ATOM 292 C ARG A 23 -7.191 -0.930 5.561 1.00 0.00 C ATOM 293 O ARG A 23 -8.151 -1.185 4.834 1.00 0.00 O ATOM 294 CB ARG A 23 -6.592 -2.074 7.703 1.00 0.00 C ATOM 295 CG ARG A 23 -6.355 -3.437 8.333 1.00 0.00 C ATOM 296 CD ARG A 23 -5.883 -3.311 9.773 1.00 0.00 C ATOM 297 NE ARG A 23 -6.885 -2.674 10.624 1.00 0.00 N ATOM 298 CZ ARG A 23 -7.903 -3.326 11.175 1.00 0.00 C ATOM 299 NH1 ARG A 23 -8.052 -4.627 10.967 1.00 0.00 N ATOM 300 NH2 ARG A 23 -8.774 -2.676 11.937 1.00 0.00 N ATOM 0 H ARG A 23 -4.386 -1.581 6.683 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.695 -3.000 5.766 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.929 -1.347 8.171 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.613 -1.757 7.915 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.276 -4.019 8.301 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.612 -3.983 7.752 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.650 -4.301 10.166 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.961 -2.731 9.803 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.798 -1.674 10.805 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.384 -5.130 10.383 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.835 -5.125 11.391 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.662 -1.675 12.100 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.555 -3.177 12.360 1.00 0.00 H new ATOM 314 N TRP A 24 -6.808 0.309 5.846 1.00 0.00 N ATOM 315 CA TRP A 24 -7.511 1.469 5.308 1.00 0.00 C ATOM 316 C TRP A 24 -6.850 1.958 4.024 1.00 0.00 C ATOM 317 O TRP A 24 -5.793 1.465 3.632 1.00 0.00 O ATOM 318 CB TRP A 24 -7.543 2.596 6.342 1.00 0.00 C ATOM 319 CG TRP A 24 -8.370 2.271 7.549 1.00 0.00 C ATOM 320 CD1 TRP A 24 -7.930 2.161 8.838 1.00 0.00 C ATOM 321 CD2 TRP A 24 -9.778 2.012 7.580 1.00 0.00 C ATOM 322 NE1 TRP A 24 -8.981 1.849 9.667 1.00 0.00 N ATOM 323 CE2 TRP A 24 -10.125 1.754 8.920 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.779 1.976 6.606 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -11.430 1.462 9.308 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.074 1.686 6.992 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.390 1.433 8.334 1.00 0.00 C ATOM 0 H TRP A 24 -6.015 0.537 6.446 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.533 1.169 5.077 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.524 2.819 6.658 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.936 3.498 5.873 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.908 2.299 9.158 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -8.919 1.711 10.676 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.545 2.171 5.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -11.676 1.265 10.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.855 1.654 6.247 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.412 1.211 8.604 1.00 0.00 H new ATOM 338 N ALA A 25 -7.480 2.932 3.374 1.00 0.00 N ATOM 339 CA ALA A 25 -6.951 3.489 2.136 1.00 0.00 C ATOM 340 C ALA A 25 -5.842 4.498 2.417 1.00 0.00 C ATOM 341 O ALA A 25 -4.686 4.280 2.056 1.00 0.00 O ATOM 342 CB ALA A 25 -8.066 4.139 1.330 1.00 0.00 C ATOM 0 H ALA A 25 -8.357 3.351 3.685 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.525 2.673 1.553 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.656 4.551 0.408 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.823 3.393 1.089 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.519 4.940 1.915 1.00 0.00 H new ATOM 348 N SER A 26 -6.203 5.602 3.062 1.00 0.00 N ATOM 349 CA SER A 26 -5.239 6.647 3.388 1.00 0.00 C ATOM 350 C SER A 26 -3.891 6.043 3.767 1.00 0.00 C ATOM 351 O SER A 26 -2.874 6.316 3.129 1.00 0.00 O ATOM 352 CB SER A 26 -5.763 7.514 4.534 1.00 0.00 C ATOM 353 OG SER A 26 -6.100 6.723 5.660 1.00 0.00 O ATOM 0 H SER A 26 -7.156 5.797 3.369 1.00 0.00 H new ATOM 0 HA SER A 26 -5.103 7.270 2.504 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.007 8.247 4.814 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.639 8.071 4.202 1.00 0.00 H new ATOM 0 HG SER A 26 -6.431 7.301 6.379 1.00 0.00 H new ATOM 359 N CYS A 27 -3.891 5.221 4.811 1.00 0.00 N ATOM 360 CA CYS A 27 -2.668 4.578 5.278 1.00 0.00 C ATOM 361 C CYS A 27 -1.781 4.179 4.103 1.00 0.00 C ATOM 362 O CYS A 27 -0.583 4.464 4.090 1.00 0.00 O ATOM 363 CB CYS A 27 -3.004 3.347 6.120 1.00 0.00 C ATOM 364 SG CYS A 27 -3.826 3.725 7.686 1.00 0.00 S ATOM 0 H CYS A 27 -4.724 4.984 5.350 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.123 5.293 5.895 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.644 2.685 5.537 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.084 2.800 6.328 1.00 0.00 H new ATOM 0 HG CYS A 27 -4.071 2.620 8.325 1.00 0.00 H new ATOM 370 N LEU A 28 -2.377 3.515 3.118 1.00 0.00 N ATOM 371 CA LEU A 28 -1.641 3.074 1.938 1.00 0.00 C ATOM 372 C LEU A 28 -1.131 4.268 1.136 1.00 0.00 C ATOM 373 O LEU A 28 0.031 4.307 0.731 1.00 0.00 O ATOM 374 CB LEU A 28 -2.530 2.196 1.056 1.00 0.00 C ATOM 375 CG LEU A 28 -2.063 2.001 -0.386 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.693 1.341 -0.419 1.00 0.00 C ATOM 377 CD2 LEU A 28 -3.074 1.174 -1.168 1.00 0.00 C ATOM 0 H LEU A 28 -3.367 3.270 3.113 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.783 2.491 2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.616 1.215 1.524 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.530 2.630 1.037 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.983 2.981 -0.857 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.377 1.210 -1.454 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.027 1.971 0.103 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.746 0.368 0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.724 1.046 -2.192 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.186 0.197 -0.698 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.036 1.686 -1.174 1.00 0.00 H new ATOM 389 N LEU A 29 -2.008 5.241 0.912 1.00 0.00 N ATOM 390 CA LEU A 29 -1.647 6.438 0.161 1.00 0.00 C ATOM 391 C LEU A 29 -0.379 7.072 0.724 1.00 0.00 C ATOM 392 O LEU A 29 0.604 7.263 0.007 1.00 0.00 O ATOM 393 CB LEU A 29 -2.794 7.449 0.193 1.00 0.00 C ATOM 394 CG LEU A 29 -2.916 8.365 -1.026 1.00 0.00 C ATOM 395 CD1 LEU A 29 -4.248 9.098 -1.012 1.00 0.00 C ATOM 396 CD2 LEU A 29 -1.760 9.354 -1.068 1.00 0.00 C ATOM 0 H LEU A 29 -2.974 5.224 1.240 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.457 6.146 -0.872 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.730 6.903 0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.678 8.072 1.080 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.874 7.750 -1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.317 9.745 -1.887 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.062 8.374 -1.032 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.321 9.702 -0.108 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.863 9.997 -1.942 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.770 9.964 -0.165 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.818 8.810 -1.128 1.00 0.00 H new ATOM 408 N LYS A 30 -0.407 7.395 2.012 1.00 0.00 N ATOM 409 CA LYS A 30 0.741 8.005 2.674 1.00 0.00 C ATOM 410 C LYS A 30 1.995 7.159 2.477 1.00 0.00 C ATOM 411 O LYS A 30 3.076 7.687 2.216 1.00 0.00 O ATOM 412 CB LYS A 30 0.460 8.180 4.168 1.00 0.00 C ATOM 413 CG LYS A 30 1.335 9.229 4.833 1.00 0.00 C ATOM 414 CD LYS A 30 2.694 8.663 5.210 1.00 0.00 C ATOM 415 CE LYS A 30 2.600 7.746 6.420 1.00 0.00 C ATOM 416 NZ LYS A 30 2.135 8.474 7.633 1.00 0.00 N ATOM 0 H LYS A 30 -1.213 7.245 2.619 1.00 0.00 H new ATOM 0 HA LYS A 30 0.910 8.984 2.225 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.587 8.453 4.303 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.607 7.224 4.671 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.466 10.075 4.159 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.837 9.607 5.726 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.107 8.111 4.365 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.383 9.480 5.424 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.914 6.927 6.203 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.576 7.301 6.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.776 8.271 8.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.131 9.497 7.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.173 8.163 7.877 1.00 0.00 H new ATOM 430 N HIS A 31 1.842 5.845 2.603 1.00 0.00 N ATOM 431 CA HIS A 31 2.963 4.926 2.436 1.00 0.00 C ATOM 432 C HIS A 31 3.588 5.077 1.053 1.00 0.00 C ATOM 433 O HIS A 31 4.811 5.089 0.913 1.00 0.00 O ATOM 434 CB HIS A 31 2.503 3.483 2.647 1.00 0.00 C ATOM 435 CG HIS A 31 3.414 2.468 2.030 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.692 2.227 2.488 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.226 1.627 0.986 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.251 1.284 1.751 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.382 0.902 0.833 1.00 0.00 N ATOM 0 H HIS A 31 0.954 5.393 2.820 1.00 0.00 H new ATOM 0 HA HIS A 31 3.717 5.172 3.184 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.426 3.288 3.717 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.504 3.364 2.229 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.136 2.703 3.273 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.333 1.542 0.385 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.249 0.892 1.878 1.00 0.00 H new ATOM 447 N GLN A 32 2.741 5.190 0.035 1.00 0.00 N ATOM 448 CA GLN A 32 3.211 5.338 -1.337 1.00 0.00 C ATOM 449 C GLN A 32 4.173 6.515 -1.459 1.00 0.00 C ATOM 450 O GLN A 32 5.007 6.557 -2.364 1.00 0.00 O ATOM 451 CB GLN A 32 2.027 5.531 -2.286 1.00 0.00 C ATOM 452 CG GLN A 32 1.126 4.311 -2.391 1.00 0.00 C ATOM 453 CD GLN A 32 0.194 4.375 -3.585 1.00 0.00 C ATOM 454 OE1 GLN A 32 0.627 4.613 -4.713 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.094 4.162 -3.342 1.00 0.00 N ATOM 0 H GLN A 32 1.726 5.182 0.135 1.00 0.00 H new ATOM 0 HA GLN A 32 3.743 4.428 -1.612 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.435 6.381 -1.947 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.404 5.780 -3.278 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.742 3.414 -2.463 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.536 4.220 -1.479 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.408 3.968 -2.391 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.769 4.192 -4.106 1.00 0.00 H new ATOM 464 N ARG A 33 4.051 7.470 -0.542 1.00 0.00 N ATOM 465 CA ARG A 33 4.909 8.649 -0.548 1.00 0.00 C ATOM 466 C ARG A 33 6.373 8.255 -0.717 1.00 0.00 C ATOM 467 O ARG A 33 7.161 8.992 -1.310 1.00 0.00 O ATOM 468 CB ARG A 33 4.730 9.442 0.748 1.00 0.00 C ATOM 469 CG ARG A 33 3.320 9.976 0.945 1.00 0.00 C ATOM 470 CD ARG A 33 3.055 11.187 0.064 1.00 0.00 C ATOM 471 NE ARG A 33 2.102 12.110 0.676 1.00 0.00 N ATOM 472 CZ ARG A 33 2.008 13.394 0.347 1.00 0.00 C ATOM 473 NH1 ARG A 33 2.804 13.904 -0.582 1.00 0.00 N ATOM 474 NH2 ARG A 33 1.116 14.170 0.948 1.00 0.00 N ATOM 0 H ARG A 33 3.367 7.450 0.214 1.00 0.00 H new ATOM 0 HA ARG A 33 4.619 9.274 -1.392 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.989 8.804 1.593 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.430 10.278 0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.598 9.193 0.715 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.175 10.247 1.991 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.993 11.708 -0.128 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.671 10.856 -0.901 1.00 0.00 H new ATOM 0 HE ARG A 33 1.475 11.749 1.395 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.491 13.310 -1.047 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.729 14.890 -0.832 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.502 13.781 1.663 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.045 15.156 0.695 1.00 0.00 H new ATOM 488 N VAL A 34 6.732 7.088 -0.191 1.00 0.00 N ATOM 489 CA VAL A 34 8.101 6.595 -0.285 1.00 0.00 C ATOM 490 C VAL A 34 8.503 6.362 -1.736 1.00 0.00 C ATOM 491 O VAL A 34 9.634 6.648 -2.132 1.00 0.00 O ATOM 492 CB VAL A 34 8.280 5.284 0.503 1.00 0.00 C ATOM 493 CG1 VAL A 34 7.991 5.505 1.980 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.385 4.194 -0.066 1.00 0.00 C ATOM 0 H VAL A 34 6.093 6.466 0.305 1.00 0.00 H new ATOM 0 HA VAL A 34 8.744 7.361 0.148 1.00 0.00 H new ATOM 0 HB VAL A 34 9.316 4.960 0.404 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.123 4.568 2.521 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.678 6.253 2.377 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.965 5.853 2.102 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.525 3.275 0.503 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.343 4.507 0.000 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.645 4.018 -1.110 1.00 0.00 H new ATOM 504 N HIS A 35 7.570 5.841 -2.527 1.00 0.00 N ATOM 505 CA HIS A 35 7.827 5.571 -3.937 1.00 0.00 C ATOM 506 C HIS A 35 7.590 6.819 -4.782 1.00 0.00 C ATOM 507 O HIS A 35 8.245 7.022 -5.805 1.00 0.00 O ATOM 508 CB HIS A 35 6.937 4.430 -4.430 1.00 0.00 C ATOM 509 CG HIS A 35 6.875 3.268 -3.486 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.988 2.552 -3.100 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.824 2.700 -2.850 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.625 1.593 -2.268 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.316 1.661 -2.099 1.00 0.00 N ATOM 0 H HIS A 35 6.630 5.598 -2.215 1.00 0.00 H new ATOM 0 HA HIS A 35 8.872 5.277 -4.040 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.928 4.811 -4.592 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.306 4.084 -5.396 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.943 2.735 -3.409 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.791 3.007 -2.920 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.285 0.875 -1.804 1.00 0.00 H new ATOM 521 N SER A 36 6.649 7.651 -4.348 1.00 0.00 N ATOM 522 CA SER A 36 6.321 8.876 -5.068 1.00 0.00 C ATOM 523 C SER A 36 7.589 9.612 -5.492 1.00 0.00 C ATOM 524 O SER A 36 7.689 10.103 -6.615 1.00 0.00 O ATOM 525 CB SER A 36 5.456 9.789 -4.196 1.00 0.00 C ATOM 526 OG SER A 36 6.254 10.556 -3.311 1.00 0.00 O ATOM 0 H SER A 36 6.100 7.499 -3.502 1.00 0.00 H new ATOM 0 HA SER A 36 5.762 8.604 -5.963 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.870 10.454 -4.830 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.749 9.188 -3.624 1.00 0.00 H new ATOM 0 HG SER A 36 6.670 9.964 -2.650 1.00 0.00 H new ATOM 532 N GLY A 37 8.556 9.684 -4.582 1.00 0.00 N ATOM 533 CA GLY A 37 9.805 10.361 -4.879 1.00 0.00 C ATOM 534 C GLY A 37 10.914 9.397 -5.251 1.00 0.00 C ATOM 535 O GLY A 37 11.111 8.382 -4.583 1.00 0.00 O ATOM 0 H GLY A 37 8.497 9.286 -3.645 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.648 11.063 -5.698 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.112 10.946 -4.012 1.00 0.00 H new ATOM 539 N GLU A 38 11.639 9.713 -6.319 1.00 0.00 N ATOM 540 CA GLU A 38 12.732 8.865 -6.779 1.00 0.00 C ATOM 541 C GLU A 38 14.017 9.672 -6.939 1.00 0.00 C ATOM 542 O GLU A 38 14.148 10.476 -7.863 1.00 0.00 O ATOM 543 CB GLU A 38 12.366 8.198 -8.106 1.00 0.00 C ATOM 544 CG GLU A 38 13.471 7.322 -8.673 1.00 0.00 C ATOM 545 CD GLU A 38 13.835 6.174 -7.751 1.00 0.00 C ATOM 546 OE1 GLU A 38 13.150 5.131 -7.804 1.00 0.00 O ATOM 547 OE2 GLU A 38 14.805 6.319 -6.977 1.00 0.00 O ATOM 0 H GLU A 38 11.489 10.550 -6.882 1.00 0.00 H new ATOM 0 HA GLU A 38 12.900 8.093 -6.028 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.471 7.592 -7.964 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.116 8.970 -8.834 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.155 6.923 -9.637 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.356 7.932 -8.855 1.00 0.00 H new ATOM 554 N LYS A 39 14.963 9.452 -6.033 1.00 0.00 N ATOM 555 CA LYS A 39 16.239 10.157 -6.073 1.00 0.00 C ATOM 556 C LYS A 39 17.388 9.188 -6.331 1.00 0.00 C ATOM 557 O LYS A 39 17.301 7.994 -6.046 1.00 0.00 O ATOM 558 CB LYS A 39 16.474 10.903 -4.757 1.00 0.00 C ATOM 559 CG LYS A 39 15.579 12.118 -4.579 1.00 0.00 C ATOM 560 CD LYS A 39 14.271 11.752 -3.899 1.00 0.00 C ATOM 561 CE LYS A 39 13.564 12.983 -3.352 1.00 0.00 C ATOM 562 NZ LYS A 39 12.098 12.763 -3.210 1.00 0.00 N ATOM 0 H LYS A 39 14.870 8.791 -5.262 1.00 0.00 H new ATOM 0 HA LYS A 39 16.203 10.877 -6.891 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.311 10.217 -3.926 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.516 11.219 -4.709 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.100 12.871 -3.987 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.372 12.564 -5.552 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.620 11.243 -4.610 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.465 11.052 -3.087 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.988 13.244 -2.382 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.742 13.829 -4.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.652 13.624 -2.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.689 12.539 -4.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.927 11.972 -2.557 1.00 0.00 H new ATOM 576 N PRO A 40 18.493 9.712 -6.883 1.00 0.00 N ATOM 577 CA PRO A 40 19.681 8.911 -7.190 1.00 0.00 C ATOM 578 C PRO A 40 20.410 8.450 -5.933 1.00 0.00 C ATOM 579 O PRO A 40 21.344 9.104 -5.470 1.00 0.00 O ATOM 580 CB PRO A 40 20.559 9.873 -7.995 1.00 0.00 C ATOM 581 CG PRO A 40 20.135 11.231 -7.555 1.00 0.00 C ATOM 582 CD PRO A 40 18.666 11.128 -7.250 1.00 0.00 C ATOM 0 HA PRO A 40 19.428 7.995 -7.724 1.00 0.00 H new ATOM 0 HB2 PRO A 40 21.617 9.705 -7.795 1.00 0.00 H new ATOM 0 HB3 PRO A 40 20.412 9.740 -9.067 1.00 0.00 H new ATOM 0 HG2 PRO A 40 20.695 11.549 -6.675 1.00 0.00 H new ATOM 0 HG3 PRO A 40 20.321 11.970 -8.335 1.00 0.00 H new ATOM 0 HD2 PRO A 40 18.377 11.792 -6.436 1.00 0.00 H new ATOM 0 HD3 PRO A 40 18.056 11.397 -8.113 1.00 0.00 H new ATOM 590 N SER A 41 19.978 7.319 -5.385 1.00 0.00 N ATOM 591 CA SER A 41 20.587 6.772 -4.178 1.00 0.00 C ATOM 592 C SER A 41 20.132 5.335 -3.943 1.00 0.00 C ATOM 593 O SER A 41 19.272 4.819 -4.656 1.00 0.00 O ATOM 594 CB SER A 41 20.234 7.635 -2.966 1.00 0.00 C ATOM 595 OG SER A 41 21.179 8.676 -2.788 1.00 0.00 O ATOM 0 H SER A 41 19.208 6.763 -5.758 1.00 0.00 H new ATOM 0 HA SER A 41 21.668 6.775 -4.314 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.239 8.061 -3.097 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.200 7.014 -2.071 1.00 0.00 H new ATOM 0 HG SER A 41 21.423 9.049 -3.661 1.00 0.00 H new ATOM 601 N GLY A 42 20.718 4.692 -2.937 1.00 0.00 N ATOM 602 CA GLY A 42 20.361 3.320 -2.625 1.00 0.00 C ATOM 603 C GLY A 42 20.346 3.050 -1.134 1.00 0.00 C ATOM 604 O GLY A 42 21.128 2.252 -0.618 1.00 0.00 O ATOM 0 H GLY A 42 21.433 5.097 -2.333 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.378 3.100 -3.041 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.069 2.645 -3.106 1.00 0.00 H new ATOM 608 N PRO A 43 19.439 3.728 -0.415 1.00 0.00 N ATOM 609 CA PRO A 43 19.304 3.575 1.037 1.00 0.00 C ATOM 610 C PRO A 43 18.739 2.213 1.426 1.00 0.00 C ATOM 611 O PRO A 43 17.545 1.958 1.269 1.00 0.00 O ATOM 612 CB PRO A 43 18.328 4.689 1.422 1.00 0.00 C ATOM 613 CG PRO A 43 17.537 4.944 0.186 1.00 0.00 C ATOM 614 CD PRO A 43 18.475 4.696 -0.964 1.00 0.00 C ATOM 0 HA PRO A 43 20.266 3.639 1.545 1.00 0.00 H new ATOM 0 HB2 PRO A 43 17.685 4.384 2.248 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.858 5.585 1.745 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.672 4.283 0.133 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.159 5.966 0.168 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.951 4.293 -1.831 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.967 5.614 -1.287 1.00 0.00 H new ATOM 622 N SER A 44 19.604 1.342 1.935 1.00 0.00 N ATOM 623 CA SER A 44 19.191 0.004 2.343 1.00 0.00 C ATOM 624 C SER A 44 18.645 -0.782 1.156 1.00 0.00 C ATOM 625 O SER A 44 17.638 -1.481 1.270 1.00 0.00 O ATOM 626 CB SER A 44 18.133 0.088 3.444 1.00 0.00 C ATOM 627 OG SER A 44 17.731 -1.204 3.866 1.00 0.00 O ATOM 0 H SER A 44 20.595 1.539 2.075 1.00 0.00 H new ATOM 0 HA SER A 44 20.067 -0.518 2.729 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.531 0.644 4.293 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.267 0.640 3.079 1.00 0.00 H new ATOM 0 HG SER A 44 17.416 -1.717 3.093 1.00 0.00 H new ATOM 633 N SER A 45 19.316 -0.662 0.015 1.00 0.00 N ATOM 634 CA SER A 45 18.897 -1.358 -1.196 1.00 0.00 C ATOM 635 C SER A 45 19.766 -2.587 -1.445 1.00 0.00 C ATOM 636 O SER A 45 19.259 -3.675 -1.716 1.00 0.00 O ATOM 637 CB SER A 45 18.967 -0.417 -2.400 1.00 0.00 C ATOM 638 OG SER A 45 18.556 -1.075 -3.586 1.00 0.00 O ATOM 0 H SER A 45 20.153 -0.089 -0.096 1.00 0.00 H new ATOM 0 HA SER A 45 17.866 -1.686 -1.059 1.00 0.00 H new ATOM 0 HB2 SER A 45 18.333 0.452 -2.224 1.00 0.00 H new ATOM 0 HB3 SER A 45 19.986 -0.049 -2.519 1.00 0.00 H new ATOM 0 HG SER A 45 18.608 -0.452 -4.341 1.00 0.00 H new ATOM 644 N GLY A 46 21.080 -2.404 -1.351 1.00 0.00 N ATOM 645 CA GLY A 46 21.999 -3.505 -1.569 1.00 0.00 C ATOM 646 C GLY A 46 23.339 -3.044 -2.107 1.00 0.00 C ATOM 647 O GLY A 46 24.135 -3.881 -2.531 1.00 0.00 O ATOM 0 H GLY A 46 21.524 -1.513 -1.128 1.00 0.00 H new ATOM 0 HA2 GLY A 46 22.152 -4.038 -0.631 1.00 0.00 H new ATOM 0 HA3 GLY A 46 21.554 -4.213 -2.269 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 5.046 0.340 -1.076 1.00 0.00 ZN