USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 329 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Set 1.1: A 44 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 45 SER OG : rot 180:sc= -0.115 USER MOD Single : A 1 GLY N :NH3+ -132:sc= 0.0848 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -58:sc= 0.402 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0313 X(o=-0.031,f=-0.0022) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0512) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.12 X(o=-1.1,f=-0.76) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 34 MET CE :methyl -122:sc= -0.655 (180deg=-5.12!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.162 USER MOD Single : A 39 LYS NZ :NH3+ -165:sc= -0.0128 (180deg=-0.167) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.172 6.631 9.238 1.00 0.00 N ATOM 2 CA GLY A 1 -10.513 6.180 9.562 1.00 0.00 C ATOM 3 C GLY A 1 -11.582 7.128 9.056 1.00 0.00 C ATOM 4 O GLY A 1 -11.291 8.058 8.304 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.630 5.843 8.830 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.224 7.409 8.550 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.700 6.965 10.102 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.675 5.192 9.131 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.607 6.076 10.643 1.00 0.00 H new ATOM 8 N SER A 2 -12.823 6.892 9.468 1.00 0.00 N ATOM 9 CA SER A 2 -13.941 7.729 9.047 1.00 0.00 C ATOM 10 C SER A 2 -13.981 9.026 9.850 1.00 0.00 C ATOM 11 O SER A 2 -14.165 9.009 11.067 1.00 0.00 O ATOM 12 CB SER A 2 -15.261 6.974 9.209 1.00 0.00 C ATOM 13 OG SER A 2 -16.346 7.728 8.698 1.00 0.00 O ATOM 0 H SER A 2 -13.080 6.128 10.093 1.00 0.00 H new ATOM 0 HA SER A 2 -13.801 7.978 7.995 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.202 6.017 8.690 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.431 6.755 10.263 1.00 0.00 H new ATOM 0 HG SER A 2 -17.178 7.223 8.812 1.00 0.00 H new ATOM 19 N SER A 3 -13.808 10.148 9.160 1.00 0.00 N ATOM 20 CA SER A 3 -13.821 11.454 9.808 1.00 0.00 C ATOM 21 C SER A 3 -15.226 12.048 9.807 1.00 0.00 C ATOM 22 O SER A 3 -15.809 12.296 10.861 1.00 0.00 O ATOM 23 CB SER A 3 -12.852 12.406 9.104 1.00 0.00 C ATOM 24 OG SER A 3 -11.523 12.209 9.557 1.00 0.00 O ATOM 0 H SER A 3 -13.657 10.179 8.152 1.00 0.00 H new ATOM 0 HA SER A 3 -13.503 11.322 10.842 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.900 12.247 8.027 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.153 13.437 9.288 1.00 0.00 H new ATOM 0 HG SER A 3 -10.923 12.828 9.091 1.00 0.00 H new ATOM 30 N GLY A 4 -15.765 12.274 8.612 1.00 0.00 N ATOM 31 CA GLY A 4 -17.097 12.837 8.494 1.00 0.00 C ATOM 32 C GLY A 4 -17.130 14.070 7.613 1.00 0.00 C ATOM 33 O GLY A 4 -17.445 13.985 6.426 1.00 0.00 O ATOM 0 H GLY A 4 -15.303 12.077 7.724 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.771 12.084 8.085 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.469 13.093 9.486 1.00 0.00 H new ATOM 37 N SER A 5 -16.805 15.220 8.195 1.00 0.00 N ATOM 38 CA SER A 5 -16.803 16.477 7.457 1.00 0.00 C ATOM 39 C SER A 5 -15.386 16.865 7.047 1.00 0.00 C ATOM 40 O SER A 5 -14.994 18.027 7.151 1.00 0.00 O ATOM 41 CB SER A 5 -17.424 17.591 8.302 1.00 0.00 C ATOM 42 OG SER A 5 -17.624 18.764 7.533 1.00 0.00 O ATOM 0 H SER A 5 -16.540 15.307 9.176 1.00 0.00 H new ATOM 0 HA SER A 5 -17.399 16.340 6.555 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.377 17.254 8.711 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.775 17.814 9.149 1.00 0.00 H new ATOM 0 HG SER A 5 -16.769 19.056 7.154 1.00 0.00 H new ATOM 48 N SER A 6 -14.621 15.882 6.581 1.00 0.00 N ATOM 49 CA SER A 6 -13.246 16.118 6.159 1.00 0.00 C ATOM 50 C SER A 6 -13.072 15.810 4.675 1.00 0.00 C ATOM 51 O SER A 6 -13.030 14.648 4.272 1.00 0.00 O ATOM 52 CB SER A 6 -12.283 15.264 6.985 1.00 0.00 C ATOM 53 OG SER A 6 -10.939 15.659 6.771 1.00 0.00 O ATOM 0 H SER A 6 -14.931 14.915 6.486 1.00 0.00 H new ATOM 0 HA SER A 6 -13.018 17.171 6.322 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.528 15.355 8.043 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.403 14.214 6.719 1.00 0.00 H new ATOM 0 HG SER A 6 -10.343 15.099 7.312 1.00 0.00 H new ATOM 59 N GLY A 7 -12.973 16.860 3.866 1.00 0.00 N ATOM 60 CA GLY A 7 -12.805 16.681 2.435 1.00 0.00 C ATOM 61 C GLY A 7 -11.355 16.480 2.042 1.00 0.00 C ATOM 62 O GLY A 7 -10.803 15.395 2.219 1.00 0.00 O ATOM 0 H GLY A 7 -13.006 17.831 4.175 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.389 15.821 2.109 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.202 17.552 1.914 1.00 0.00 H new ATOM 66 N ALA A 8 -10.739 17.527 1.505 1.00 0.00 N ATOM 67 CA ALA A 8 -9.344 17.460 1.086 1.00 0.00 C ATOM 68 C ALA A 8 -8.657 18.812 1.246 1.00 0.00 C ATOM 69 O ALA A 8 -9.193 19.843 0.844 1.00 0.00 O ATOM 70 CB ALA A 8 -9.249 16.985 -0.357 1.00 0.00 C ATOM 0 H ALA A 8 -11.183 18.432 1.350 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.831 16.743 1.728 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.202 16.940 -0.657 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.695 15.994 -0.444 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.782 17.681 -1.005 1.00 0.00 H new ATOM 76 N GLY A 9 -7.466 18.799 1.837 1.00 0.00 N ATOM 77 CA GLY A 9 -6.725 20.030 2.041 1.00 0.00 C ATOM 78 C GLY A 9 -5.714 20.287 0.942 1.00 0.00 C ATOM 79 O GLY A 9 -5.637 19.535 -0.030 1.00 0.00 O ATOM 0 H GLY A 9 -7.001 17.958 2.178 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.422 20.866 2.092 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.210 19.986 3.001 1.00 0.00 H new ATOM 83 N VAL A 10 -4.935 21.354 1.094 1.00 0.00 N ATOM 84 CA VAL A 10 -3.923 21.708 0.106 1.00 0.00 C ATOM 85 C VAL A 10 -2.553 21.172 0.506 1.00 0.00 C ATOM 86 O VAL A 10 -2.198 21.164 1.683 1.00 0.00 O ATOM 87 CB VAL A 10 -3.830 23.235 -0.079 1.00 0.00 C ATOM 88 CG1 VAL A 10 -3.418 23.907 1.222 1.00 0.00 C ATOM 89 CG2 VAL A 10 -2.858 23.577 -1.198 1.00 0.00 C ATOM 0 H VAL A 10 -4.986 21.988 1.892 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.227 21.252 -0.836 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.815 23.611 -0.357 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.358 24.985 1.072 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.156 23.689 1.994 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.444 23.529 1.534 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.804 24.659 -1.315 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.869 23.189 -0.952 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.203 23.128 -2.129 1.00 0.00 H new ATOM 99 N ASN A 11 -1.788 20.724 -0.484 1.00 0.00 N ATOM 100 CA ASN A 11 -0.455 20.185 -0.236 1.00 0.00 C ATOM 101 C ASN A 11 0.359 20.132 -1.525 1.00 0.00 C ATOM 102 O ASN A 11 -0.044 19.526 -2.519 1.00 0.00 O ATOM 103 CB ASN A 11 -0.554 18.786 0.376 1.00 0.00 C ATOM 104 CG ASN A 11 -1.692 17.976 -0.215 1.00 0.00 C ATOM 105 OD1 ASN A 11 -1.544 17.350 -1.265 1.00 0.00 O ATOM 106 ND2 ASN A 11 -2.836 17.984 0.460 1.00 0.00 N ATOM 0 H ASN A 11 -2.068 20.723 -1.465 1.00 0.00 H new ATOM 0 HA ASN A 11 0.053 20.847 0.466 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.386 18.256 0.219 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.695 18.873 1.453 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.637 17.457 0.112 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.913 18.517 1.326 1.00 0.00 H new ATOM 113 N PRO A 12 1.533 20.781 -1.511 1.00 0.00 N ATOM 114 CA PRO A 12 2.429 20.822 -2.670 1.00 0.00 C ATOM 115 C PRO A 12 3.069 19.467 -2.956 1.00 0.00 C ATOM 116 O PRO A 12 3.508 19.201 -4.075 1.00 0.00 O ATOM 117 CB PRO A 12 3.494 21.841 -2.259 1.00 0.00 C ATOM 118 CG PRO A 12 3.495 21.809 -0.770 1.00 0.00 C ATOM 119 CD PRO A 12 2.076 21.524 -0.361 1.00 0.00 C ATOM 0 HA PRO A 12 1.900 21.085 -3.586 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.472 21.576 -2.661 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.255 22.836 -2.633 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.171 21.040 -0.397 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.836 22.759 -0.359 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.032 20.935 0.555 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.519 22.442 -0.176 1.00 0.00 H new ATOM 127 N TYR A 13 3.120 18.616 -1.938 1.00 0.00 N ATOM 128 CA TYR A 13 3.708 17.289 -2.080 1.00 0.00 C ATOM 129 C TYR A 13 2.830 16.230 -1.420 1.00 0.00 C ATOM 130 O TYR A 13 2.438 16.365 -0.261 1.00 0.00 O ATOM 131 CB TYR A 13 5.109 17.262 -1.465 1.00 0.00 C ATOM 132 CG TYR A 13 5.930 18.493 -1.774 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.678 18.578 -2.942 1.00 0.00 C ATOM 134 CD2 TYR A 13 5.957 19.572 -0.899 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.431 19.700 -3.228 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.706 20.699 -1.178 1.00 0.00 C ATOM 137 CZ TYR A 13 7.441 20.758 -2.343 1.00 0.00 C ATOM 138 OH TYR A 13 8.188 21.879 -2.625 1.00 0.00 O ATOM 0 H TYR A 13 2.761 18.821 -1.005 1.00 0.00 H new ATOM 0 HA TYR A 13 3.780 17.063 -3.144 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.020 17.157 -0.384 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.639 16.382 -1.828 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.670 17.752 -3.638 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.383 19.529 0.015 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.009 19.749 -4.139 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.716 21.529 -0.487 1.00 0.00 H new ATOM 0 HH TYR A 13 8.085 22.531 -1.901 1.00 0.00 H new ATOM 148 N LYS A 14 2.526 15.175 -2.167 1.00 0.00 N ATOM 149 CA LYS A 14 1.696 14.089 -1.658 1.00 0.00 C ATOM 150 C LYS A 14 2.329 12.734 -1.956 1.00 0.00 C ATOM 151 O LYS A 14 2.645 12.425 -3.105 1.00 0.00 O ATOM 152 CB LYS A 14 0.297 14.157 -2.274 1.00 0.00 C ATOM 153 CG LYS A 14 -0.732 13.313 -1.541 1.00 0.00 C ATOM 154 CD LYS A 14 -0.495 11.829 -1.764 1.00 0.00 C ATOM 155 CE LYS A 14 -1.754 11.017 -1.500 1.00 0.00 C ATOM 156 NZ LYS A 14 -2.741 11.149 -2.607 1.00 0.00 N ATOM 0 H LYS A 14 2.842 15.048 -3.128 1.00 0.00 H new ATOM 0 HA LYS A 14 1.616 14.203 -0.577 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.037 15.195 -2.283 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.350 13.830 -3.312 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.691 13.533 -0.474 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.732 13.578 -1.883 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.162 11.663 -2.788 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.305 11.485 -1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.489 9.967 -1.373 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.209 11.346 -0.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.487 10.434 -2.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.165 12.098 -2.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.261 11.007 -3.519 1.00 0.00 H new ATOM 170 N CYS A 15 2.510 11.929 -0.915 1.00 0.00 N ATOM 171 CA CYS A 15 3.104 10.606 -1.065 1.00 0.00 C ATOM 172 C CYS A 15 2.309 9.762 -2.057 1.00 0.00 C ATOM 173 O CYS A 15 1.119 9.511 -1.861 1.00 0.00 O ATOM 174 CB CYS A 15 3.169 9.896 0.289 1.00 0.00 C ATOM 175 SG CYS A 15 3.915 8.235 0.223 1.00 0.00 S ATOM 0 H CYS A 15 2.254 12.170 0.042 1.00 0.00 H new ATOM 0 HA CYS A 15 4.116 10.731 -1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.741 10.512 0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.160 9.814 0.693 1.00 0.00 H new ATOM 180 N SER A 16 2.974 9.325 -3.121 1.00 0.00 N ATOM 181 CA SER A 16 2.329 8.512 -4.146 1.00 0.00 C ATOM 182 C SER A 16 1.990 7.126 -3.606 1.00 0.00 C ATOM 183 O SER A 16 1.048 6.483 -4.068 1.00 0.00 O ATOM 184 CB SER A 16 3.235 8.386 -5.372 1.00 0.00 C ATOM 185 OG SER A 16 2.472 8.236 -6.557 1.00 0.00 O ATOM 0 H SER A 16 3.960 9.520 -3.296 1.00 0.00 H new ATOM 0 HA SER A 16 1.402 9.007 -4.437 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.868 9.270 -5.453 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.898 7.529 -5.252 1.00 0.00 H new ATOM 0 HG SER A 16 3.074 8.159 -7.326 1.00 0.00 H new ATOM 191 N GLN A 17 2.765 6.675 -2.625 1.00 0.00 N ATOM 192 CA GLN A 17 2.547 5.365 -2.021 1.00 0.00 C ATOM 193 C GLN A 17 1.222 5.326 -1.268 1.00 0.00 C ATOM 194 O GLN A 17 0.324 4.555 -1.608 1.00 0.00 O ATOM 195 CB GLN A 17 3.697 5.019 -1.074 1.00 0.00 C ATOM 196 CG GLN A 17 5.072 5.201 -1.694 1.00 0.00 C ATOM 197 CD GLN A 17 5.429 4.088 -2.659 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.809 3.940 -3.712 1.00 0.00 O ATOM 199 NE2 GLN A 17 6.434 3.296 -2.304 1.00 0.00 N ATOM 0 H GLN A 17 3.549 7.196 -2.232 1.00 0.00 H new ATOM 0 HA GLN A 17 2.510 4.626 -2.821 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.624 5.644 -0.184 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.589 3.985 -0.748 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.106 6.156 -2.218 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.820 5.245 -0.903 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.921 3.454 -1.422 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.719 2.529 -2.913 1.00 0.00 H new ATOM 208 N CYS A 18 1.106 6.163 -0.242 1.00 0.00 N ATOM 209 CA CYS A 18 -0.109 6.225 0.562 1.00 0.00 C ATOM 210 C CYS A 18 -0.729 7.618 0.505 1.00 0.00 C ATOM 211 O CYS A 18 -0.106 8.566 0.028 1.00 0.00 O ATOM 212 CB CYS A 18 0.194 5.848 2.013 1.00 0.00 C ATOM 213 SG CYS A 18 1.748 6.551 2.654 1.00 0.00 S ATOM 0 H CYS A 18 1.839 6.808 0.052 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.823 5.512 0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.630 6.181 2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.238 4.762 2.093 1.00 0.00 H new ATOM 218 N GLU A 19 -1.958 7.733 0.997 1.00 0.00 N ATOM 219 CA GLU A 19 -2.662 9.011 1.002 1.00 0.00 C ATOM 220 C GLU A 19 -1.841 10.081 1.715 1.00 0.00 C ATOM 221 O GLU A 19 -2.132 11.273 1.615 1.00 0.00 O ATOM 222 CB GLU A 19 -4.027 8.864 1.678 1.00 0.00 C ATOM 223 CG GLU A 19 -3.940 8.576 3.167 1.00 0.00 C ATOM 224 CD GLU A 19 -5.298 8.325 3.793 1.00 0.00 C ATOM 225 OE1 GLU A 19 -6.272 8.993 3.386 1.00 0.00 O ATOM 226 OE2 GLU A 19 -5.387 7.460 4.689 1.00 0.00 O ATOM 0 H GLU A 19 -2.487 6.958 1.397 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.809 9.320 -0.033 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.599 9.779 1.526 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.579 8.059 1.192 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.303 7.706 3.328 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.463 9.418 3.669 1.00 0.00 H new ATOM 233 N LYS A 20 -0.813 9.647 2.437 1.00 0.00 N ATOM 234 CA LYS A 20 0.052 10.566 3.167 1.00 0.00 C ATOM 235 C LYS A 20 0.386 11.789 2.319 1.00 0.00 C ATOM 236 O LYS A 20 0.257 11.762 1.095 1.00 0.00 O ATOM 237 CB LYS A 20 1.341 9.858 3.590 1.00 0.00 C ATOM 238 CG LYS A 20 1.228 9.130 4.918 1.00 0.00 C ATOM 239 CD LYS A 20 1.533 10.051 6.087 1.00 0.00 C ATOM 240 CE LYS A 20 0.433 11.082 6.286 1.00 0.00 C ATOM 241 NZ LYS A 20 0.416 11.614 7.677 1.00 0.00 N ATOM 0 H LYS A 20 -0.559 8.664 2.532 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.482 10.898 4.057 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.624 9.144 2.817 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.144 10.592 3.655 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.222 8.724 5.027 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.916 8.285 4.930 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.649 9.461 6.996 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.482 10.559 5.914 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.575 11.904 5.585 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.533 10.631 6.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.348 12.314 7.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.255 10.833 8.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.328 12.067 7.887 1.00 0.00 H new ATOM 255 N SER A 21 0.817 12.860 2.978 1.00 0.00 N ATOM 256 CA SER A 21 1.168 14.094 2.284 1.00 0.00 C ATOM 257 C SER A 21 2.054 14.975 3.158 1.00 0.00 C ATOM 258 O SER A 21 2.129 14.790 4.373 1.00 0.00 O ATOM 259 CB SER A 21 -0.097 14.858 1.887 1.00 0.00 C ATOM 260 OG SER A 21 -0.743 15.401 3.026 1.00 0.00 O ATOM 0 H SER A 21 0.932 12.898 3.991 1.00 0.00 H new ATOM 0 HA SER A 21 1.723 13.830 1.383 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.161 15.659 1.194 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.780 14.190 1.362 1.00 0.00 H new ATOM 0 HG SER A 21 -1.547 15.886 2.746 1.00 0.00 H new ATOM 266 N PHE A 22 2.725 15.936 2.531 1.00 0.00 N ATOM 267 CA PHE A 22 3.608 16.846 3.250 1.00 0.00 C ATOM 268 C PHE A 22 3.773 18.159 2.490 1.00 0.00 C ATOM 269 O PHE A 22 3.588 18.212 1.274 1.00 0.00 O ATOM 270 CB PHE A 22 4.976 16.197 3.470 1.00 0.00 C ATOM 271 CG PHE A 22 4.896 14.804 4.027 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.557 13.737 3.211 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.160 14.562 5.365 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.482 12.454 3.721 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.087 13.282 5.880 1.00 0.00 C ATOM 276 CZ PHE A 22 4.748 12.226 5.057 1.00 0.00 C ATOM 0 H PHE A 22 2.674 16.104 1.526 1.00 0.00 H new ATOM 0 HA PHE A 22 3.155 17.061 4.218 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.513 16.170 2.522 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.559 16.819 4.150 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.349 13.909 2.165 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.426 15.384 6.013 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.216 11.631 3.075 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.295 13.107 6.925 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.691 11.224 5.457 1.00 0.00 H new ATOM 286 N SER A 23 4.120 19.217 3.215 1.00 0.00 N ATOM 287 CA SER A 23 4.305 20.531 2.611 1.00 0.00 C ATOM 288 C SER A 23 5.780 20.795 2.325 1.00 0.00 C ATOM 289 O SER A 23 6.255 21.924 2.443 1.00 0.00 O ATOM 290 CB SER A 23 3.749 21.621 3.529 1.00 0.00 C ATOM 291 OG SER A 23 2.379 21.864 3.261 1.00 0.00 O ATOM 0 H SER A 23 4.279 19.190 4.222 1.00 0.00 H new ATOM 0 HA SER A 23 3.761 20.549 1.667 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.872 21.322 4.570 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.318 22.541 3.393 1.00 0.00 H new ATOM 0 HG SER A 23 2.047 22.563 3.862 1.00 0.00 H new ATOM 297 N GLY A 24 6.501 19.743 1.948 1.00 0.00 N ATOM 298 CA GLY A 24 7.915 19.880 1.651 1.00 0.00 C ATOM 299 C GLY A 24 8.444 18.736 0.810 1.00 0.00 C ATOM 300 O GLY A 24 8.391 17.576 1.221 1.00 0.00 O ATOM 0 H GLY A 24 6.131 18.798 1.843 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.083 20.821 1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.476 19.930 2.584 1.00 0.00 H new ATOM 304 N LYS A 25 8.957 19.060 -0.372 1.00 0.00 N ATOM 305 CA LYS A 25 9.499 18.050 -1.274 1.00 0.00 C ATOM 306 C LYS A 25 10.285 16.996 -0.502 1.00 0.00 C ATOM 307 O LYS A 25 10.039 15.797 -0.641 1.00 0.00 O ATOM 308 CB LYS A 25 10.399 18.705 -2.324 1.00 0.00 C ATOM 309 CG LYS A 25 11.197 17.710 -3.148 1.00 0.00 C ATOM 310 CD LYS A 25 10.288 16.759 -3.908 1.00 0.00 C ATOM 311 CE LYS A 25 9.808 17.372 -5.215 1.00 0.00 C ATOM 312 NZ LYS A 25 8.625 16.653 -5.764 1.00 0.00 N ATOM 0 H LYS A 25 9.009 20.014 -0.728 1.00 0.00 H new ATOM 0 HA LYS A 25 8.664 17.560 -1.774 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.784 19.307 -2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.088 19.386 -1.825 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.833 18.247 -3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.856 17.140 -2.493 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.821 15.831 -4.114 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.429 16.502 -3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.553 18.419 -5.053 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.617 17.350 -5.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.329 17.101 -6.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.875 15.659 -5.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.844 16.695 -5.079 1.00 0.00 H new ATOM 326 N LEU A 26 11.230 17.449 0.314 1.00 0.00 N ATOM 327 CA LEU A 26 12.052 16.545 1.110 1.00 0.00 C ATOM 328 C LEU A 26 11.183 15.654 1.992 1.00 0.00 C ATOM 329 O LEU A 26 11.128 14.439 1.800 1.00 0.00 O ATOM 330 CB LEU A 26 13.030 17.341 1.976 1.00 0.00 C ATOM 331 CG LEU A 26 14.149 16.537 2.639 1.00 0.00 C ATOM 332 CD1 LEU A 26 13.571 15.390 3.453 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.121 16.013 1.592 1.00 0.00 C ATOM 0 H LEU A 26 11.446 18.438 0.442 1.00 0.00 H new ATOM 0 HA LEU A 26 12.616 15.910 0.427 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.484 18.115 1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.463 17.848 2.757 1.00 0.00 H new ATOM 0 HG LEU A 26 14.694 17.197 3.314 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.382 14.829 3.918 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.915 15.788 4.227 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.002 14.730 2.799 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.911 15.443 2.082 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.589 15.369 0.892 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.560 16.851 1.051 1.00 0.00 H new ATOM 345 N ARG A 27 10.505 16.266 2.957 1.00 0.00 N ATOM 346 CA ARG A 27 9.638 15.528 3.867 1.00 0.00 C ATOM 347 C ARG A 27 8.993 14.339 3.161 1.00 0.00 C ATOM 348 O ARG A 27 8.827 13.270 3.749 1.00 0.00 O ATOM 349 CB ARG A 27 8.553 16.449 4.431 1.00 0.00 C ATOM 350 CG ARG A 27 8.954 17.141 5.723 1.00 0.00 C ATOM 351 CD ARG A 27 8.864 16.197 6.912 1.00 0.00 C ATOM 352 NE ARG A 27 9.093 16.888 8.178 1.00 0.00 N ATOM 353 CZ ARG A 27 8.841 16.349 9.366 1.00 0.00 C ATOM 354 NH1 ARG A 27 8.354 15.119 9.449 1.00 0.00 N ATOM 355 NH2 ARG A 27 9.076 17.041 10.473 1.00 0.00 N ATOM 0 H ARG A 27 10.539 17.271 3.129 1.00 0.00 H new ATOM 0 HA ARG A 27 10.250 15.153 4.687 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.306 17.205 3.685 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.649 15.866 4.606 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.972 17.519 5.634 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.308 18.002 5.891 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.881 15.727 6.928 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.597 15.398 6.797 1.00 0.00 H new ATOM 0 HE ARG A 27 9.467 17.837 8.149 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.172 14.584 8.600 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.161 14.707 10.362 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.450 17.988 10.413 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.882 16.626 11.385 1.00 0.00 H new ATOM 369 N LEU A 28 8.632 14.533 1.897 1.00 0.00 N ATOM 370 CA LEU A 28 8.006 13.477 1.110 1.00 0.00 C ATOM 371 C LEU A 28 9.003 12.365 0.799 1.00 0.00 C ATOM 372 O LEU A 28 8.820 11.219 1.214 1.00 0.00 O ATOM 373 CB LEU A 28 7.442 14.050 -0.192 1.00 0.00 C ATOM 374 CG LEU A 28 7.208 13.047 -1.321 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.874 12.340 -1.139 1.00 0.00 C ATOM 376 CD2 LEU A 28 7.265 13.743 -2.673 1.00 0.00 C ATOM 0 H LEU A 28 8.762 15.412 1.396 1.00 0.00 H new ATOM 0 HA LEU A 28 7.191 13.055 1.698 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.496 14.543 0.031 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.125 14.820 -0.552 1.00 0.00 H new ATOM 0 HG LEU A 28 8.000 12.299 -1.286 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.725 11.630 -1.952 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.871 11.808 -0.188 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.069 13.075 -1.147 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.096 13.014 -3.465 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.495 14.513 -2.719 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.245 14.202 -2.805 1.00 0.00 H new ATOM 388 N LEU A 29 10.058 12.710 0.070 1.00 0.00 N ATOM 389 CA LEU A 29 11.086 11.741 -0.295 1.00 0.00 C ATOM 390 C LEU A 29 11.464 10.873 0.901 1.00 0.00 C ATOM 391 O LEU A 29 11.305 9.652 0.869 1.00 0.00 O ATOM 392 CB LEU A 29 12.325 12.461 -0.829 1.00 0.00 C ATOM 393 CG LEU A 29 12.200 13.064 -2.229 1.00 0.00 C ATOM 394 CD1 LEU A 29 11.241 12.245 -3.079 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.741 14.512 -2.147 1.00 0.00 C ATOM 0 H LEU A 29 10.225 13.653 -0.280 1.00 0.00 H new ATOM 0 HA LEU A 29 10.683 11.096 -1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.585 13.259 -0.133 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.157 11.757 -0.831 1.00 0.00 H new ATOM 0 HG LEU A 29 13.182 13.042 -2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.165 12.689 -4.072 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.613 11.224 -3.166 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.257 12.234 -2.610 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.658 14.925 -3.152 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.770 14.559 -1.654 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.466 15.092 -1.576 1.00 0.00 H new ATOM 407 N VAL A 30 11.963 11.510 1.955 1.00 0.00 N ATOM 408 CA VAL A 30 12.360 10.796 3.162 1.00 0.00 C ATOM 409 C VAL A 30 11.253 9.862 3.638 1.00 0.00 C ATOM 410 O VAL A 30 11.520 8.762 4.124 1.00 0.00 O ATOM 411 CB VAL A 30 12.716 11.772 4.300 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.608 12.797 4.491 1.00 0.00 C ATOM 413 CG2 VAL A 30 12.980 11.012 5.591 1.00 0.00 C ATOM 0 H VAL A 30 12.102 12.520 1.997 1.00 0.00 H new ATOM 0 HA VAL A 30 13.242 10.209 2.906 1.00 0.00 H new ATOM 0 HB VAL A 30 13.627 12.305 4.027 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.877 13.478 5.299 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.473 13.363 3.569 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.679 12.286 4.742 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.230 11.717 6.384 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.089 10.451 5.872 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.811 10.322 5.444 1.00 0.00 H new ATOM 423 N HIS A 31 10.009 10.305 3.493 1.00 0.00 N ATOM 424 CA HIS A 31 8.860 9.508 3.907 1.00 0.00 C ATOM 425 C HIS A 31 8.624 8.352 2.939 1.00 0.00 C ATOM 426 O HIS A 31 8.209 7.267 3.344 1.00 0.00 O ATOM 427 CB HIS A 31 7.608 10.382 3.989 1.00 0.00 C ATOM 428 CG HIS A 31 6.333 9.599 4.052 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.768 9.176 5.237 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.512 9.164 3.068 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.655 8.512 4.978 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.477 8.491 3.670 1.00 0.00 N ATOM 0 H HIS A 31 9.770 11.212 3.092 1.00 0.00 H new ATOM 0 HA HIS A 31 9.072 9.096 4.894 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.677 11.019 4.871 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.577 11.041 3.121 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.149 9.349 6.167 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.646 9.317 2.007 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.002 8.063 5.712 1.00 0.00 H new ATOM 440 N GLN A 32 8.891 8.594 1.660 1.00 0.00 N ATOM 441 CA GLN A 32 8.707 7.573 0.635 1.00 0.00 C ATOM 442 C GLN A 32 9.708 6.436 0.812 1.00 0.00 C ATOM 443 O GLN A 32 9.529 5.347 0.267 1.00 0.00 O ATOM 444 CB GLN A 32 8.855 8.186 -0.758 1.00 0.00 C ATOM 445 CG GLN A 32 7.827 9.265 -1.061 1.00 0.00 C ATOM 446 CD GLN A 32 7.655 9.507 -2.547 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.546 9.428 -3.077 1.00 0.00 O ATOM 448 NE2 GLN A 32 8.755 9.804 -3.230 1.00 0.00 N ATOM 0 H GLN A 32 9.235 9.488 1.309 1.00 0.00 H new ATOM 0 HA GLN A 32 7.701 7.166 0.740 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.854 8.611 -0.855 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.771 7.396 -1.504 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.868 8.979 -0.630 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.129 10.194 -0.578 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.654 9.859 -2.751 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.701 9.977 -4.234 1.00 0.00 H new ATOM 457 N ARG A 33 10.763 6.698 1.578 1.00 0.00 N ATOM 458 CA ARG A 33 11.794 5.697 1.825 1.00 0.00 C ATOM 459 C ARG A 33 11.286 4.617 2.776 1.00 0.00 C ATOM 460 O ARG A 33 11.666 3.451 2.666 1.00 0.00 O ATOM 461 CB ARG A 33 13.045 6.356 2.407 1.00 0.00 C ATOM 462 CG ARG A 33 13.046 6.427 3.925 1.00 0.00 C ATOM 463 CD ARG A 33 13.840 7.624 4.427 1.00 0.00 C ATOM 464 NE ARG A 33 15.253 7.305 4.610 1.00 0.00 N ATOM 465 CZ ARG A 33 16.223 8.211 4.560 1.00 0.00 C ATOM 466 NH1 ARG A 33 15.934 9.486 4.335 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.486 7.844 4.737 1.00 0.00 N ATOM 0 H ARG A 33 10.926 7.594 2.038 1.00 0.00 H new ATOM 0 HA ARG A 33 12.047 5.230 0.873 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.924 5.802 2.077 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.134 7.365 2.005 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.020 6.491 4.288 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.471 5.510 4.333 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.743 8.447 3.718 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.420 7.967 5.373 1.00 0.00 H new ATOM 0 HE ARG A 33 15.509 6.333 4.786 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.965 9.773 4.200 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.681 10.179 4.297 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.713 6.865 4.912 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.230 8.541 4.698 1.00 0.00 H new ATOM 481 N MET A 34 10.427 5.013 3.709 1.00 0.00 N ATOM 482 CA MET A 34 9.867 4.079 4.678 1.00 0.00 C ATOM 483 C MET A 34 9.197 2.902 3.975 1.00 0.00 C ATOM 484 O MET A 34 9.050 1.824 4.552 1.00 0.00 O ATOM 485 CB MET A 34 8.856 4.791 5.580 1.00 0.00 C ATOM 486 CG MET A 34 9.488 5.808 6.516 1.00 0.00 C ATOM 487 SD MET A 34 10.870 5.126 7.453 1.00 0.00 S ATOM 488 CE MET A 34 12.122 6.374 7.166 1.00 0.00 C ATOM 0 H MET A 34 10.104 5.975 3.814 1.00 0.00 H new ATOM 0 HA MET A 34 10.684 3.697 5.290 1.00 0.00 H new ATOM 0 HB2 MET A 34 8.116 5.293 4.957 1.00 0.00 H new ATOM 0 HB3 MET A 34 8.322 4.047 6.172 1.00 0.00 H new ATOM 0 HG2 MET A 34 9.834 6.663 5.936 1.00 0.00 H new ATOM 0 HG3 MET A 34 8.732 6.178 7.209 1.00 0.00 H new ATOM 0 HE1 MET A 34 12.995 5.914 6.704 1.00 0.00 H new ATOM 0 HE2 MET A 34 11.724 7.143 6.504 1.00 0.00 H new ATOM 0 HE3 MET A 34 12.409 6.826 8.115 1.00 0.00 H new ATOM 498 N HIS A 35 8.794 3.116 2.727 1.00 0.00 N ATOM 499 CA HIS A 35 8.141 2.072 1.945 1.00 0.00 C ATOM 500 C HIS A 35 9.172 1.157 1.292 1.00 0.00 C ATOM 501 O HIS A 35 8.980 0.688 0.169 1.00 0.00 O ATOM 502 CB HIS A 35 7.243 2.694 0.875 1.00 0.00 C ATOM 503 CG HIS A 35 6.243 3.665 1.422 1.00 0.00 C ATOM 504 ND1 HIS A 35 4.916 3.347 1.620 1.00 0.00 N ATOM 505 CD2 HIS A 35 6.383 4.952 1.815 1.00 0.00 C ATOM 506 CE1 HIS A 35 4.282 4.398 2.110 1.00 0.00 C ATOM 507 NE2 HIS A 35 5.150 5.385 2.238 1.00 0.00 N ATOM 0 H HIS A 35 8.908 4.002 2.235 1.00 0.00 H new ATOM 0 HA HIS A 35 7.529 1.475 2.621 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.867 3.203 0.140 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.715 1.899 0.349 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.490 2.442 1.420 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.294 5.531 1.799 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.233 4.442 2.363 1.00 0.00 H new ATOM 515 N THR A 36 10.267 0.905 2.002 1.00 0.00 N ATOM 516 CA THR A 36 11.329 0.048 1.491 1.00 0.00 C ATOM 517 C THR A 36 11.420 -1.249 2.288 1.00 0.00 C ATOM 518 O THR A 36 10.736 -1.417 3.298 1.00 0.00 O ATOM 519 CB THR A 36 12.695 0.759 1.533 1.00 0.00 C ATOM 520 OG1 THR A 36 13.674 -0.018 0.835 1.00 0.00 O ATOM 521 CG2 THR A 36 13.146 0.980 2.969 1.00 0.00 C ATOM 0 H THR A 36 10.441 1.283 2.933 1.00 0.00 H new ATOM 0 HA THR A 36 11.079 -0.181 0.455 1.00 0.00 H new ATOM 0 HB THR A 36 12.589 1.730 1.048 1.00 0.00 H new ATOM 0 HG1 THR A 36 14.539 0.442 0.865 1.00 0.00 H new ATOM 0 HG21 THR A 36 14.113 1.483 2.973 1.00 0.00 H new ATOM 0 HG22 THR A 36 12.413 1.597 3.490 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.235 0.018 3.474 1.00 0.00 H new ATOM 529 N ARG A 37 12.268 -2.163 1.827 1.00 0.00 N ATOM 530 CA ARG A 37 12.447 -3.445 2.497 1.00 0.00 C ATOM 531 C ARG A 37 13.904 -3.650 2.898 1.00 0.00 C ATOM 532 O ARG A 37 14.811 -3.082 2.290 1.00 0.00 O ATOM 533 CB ARG A 37 11.992 -4.588 1.587 1.00 0.00 C ATOM 534 CG ARG A 37 10.525 -4.511 1.199 1.00 0.00 C ATOM 535 CD ARG A 37 10.089 -5.741 0.418 1.00 0.00 C ATOM 536 NE ARG A 37 10.620 -5.743 -0.942 1.00 0.00 N ATOM 537 CZ ARG A 37 10.763 -6.842 -1.674 1.00 0.00 C ATOM 538 NH1 ARG A 37 10.415 -8.022 -1.179 1.00 0.00 N ATOM 539 NH2 ARG A 37 11.254 -6.762 -2.904 1.00 0.00 N ATOM 0 H ARG A 37 12.841 -2.039 0.993 1.00 0.00 H new ATOM 0 HA ARG A 37 11.836 -3.443 3.400 1.00 0.00 H new ATOM 0 HB2 ARG A 37 12.599 -4.584 0.682 1.00 0.00 H new ATOM 0 HB3 ARG A 37 12.177 -5.537 2.090 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.915 -4.414 2.097 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.353 -3.618 0.599 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.423 -6.638 0.939 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.000 -5.780 0.382 1.00 0.00 H new ATOM 0 HE ARG A 37 10.896 -4.851 -1.353 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.036 -8.087 -0.234 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.526 -8.864 -1.743 1.00 0.00 H new ATOM 0 HH21 ARG A 37 11.522 -5.856 -3.288 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.363 -7.607 -3.465 1.00 0.00 H new ATOM 553 N GLU A 38 14.121 -4.464 3.927 1.00 0.00 N ATOM 554 CA GLU A 38 15.468 -4.742 4.410 1.00 0.00 C ATOM 555 C GLU A 38 15.853 -6.195 4.144 1.00 0.00 C ATOM 556 O GLU A 38 16.976 -6.486 3.732 1.00 0.00 O ATOM 557 CB GLU A 38 15.570 -4.441 5.907 1.00 0.00 C ATOM 558 CG GLU A 38 15.342 -2.979 6.251 1.00 0.00 C ATOM 559 CD GLU A 38 16.597 -2.142 6.102 1.00 0.00 C ATOM 560 OE1 GLU A 38 17.690 -2.648 6.436 1.00 0.00 O ATOM 561 OE2 GLU A 38 16.488 -0.982 5.652 1.00 0.00 O ATOM 0 H GLU A 38 13.381 -4.942 4.442 1.00 0.00 H new ATOM 0 HA GLU A 38 16.160 -4.096 3.869 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.841 -5.049 6.442 1.00 0.00 H new ATOM 0 HB3 GLU A 38 16.556 -4.740 6.263 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.562 -2.575 5.606 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.979 -2.903 7.276 1.00 0.00 H new ATOM 568 N LYS A 39 14.913 -7.102 4.385 1.00 0.00 N ATOM 569 CA LYS A 39 15.151 -8.525 4.172 1.00 0.00 C ATOM 570 C LYS A 39 14.060 -9.134 3.296 1.00 0.00 C ATOM 571 O LYS A 39 12.877 -8.818 3.427 1.00 0.00 O ATOM 572 CB LYS A 39 15.211 -9.259 5.513 1.00 0.00 C ATOM 573 CG LYS A 39 15.571 -10.730 5.386 1.00 0.00 C ATOM 574 CD LYS A 39 15.389 -11.464 6.704 1.00 0.00 C ATOM 575 CE LYS A 39 16.484 -11.106 7.697 1.00 0.00 C ATOM 576 NZ LYS A 39 17.803 -11.670 7.297 1.00 0.00 N ATOM 0 H LYS A 39 13.979 -6.877 4.728 1.00 0.00 H new ATOM 0 HA LYS A 39 16.107 -8.635 3.661 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.944 -8.768 6.154 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.244 -9.172 6.009 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.948 -11.193 4.621 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.605 -10.825 5.055 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.416 -11.216 7.128 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.395 -12.539 6.527 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.562 -10.022 7.776 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.214 -11.479 8.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.458 -11.628 8.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.682 -12.659 7.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.192 -11.117 6.507 1.00 0.00 H new ATOM 590 N PRO A 40 14.465 -10.029 2.382 1.00 0.00 N ATOM 591 CA PRO A 40 13.537 -10.702 1.469 1.00 0.00 C ATOM 592 C PRO A 40 12.635 -11.698 2.189 1.00 0.00 C ATOM 593 O PRO A 40 12.938 -12.890 2.254 1.00 0.00 O ATOM 594 CB PRO A 40 14.465 -11.429 0.493 1.00 0.00 C ATOM 595 CG PRO A 40 15.728 -11.638 1.255 1.00 0.00 C ATOM 596 CD PRO A 40 15.859 -10.453 2.171 1.00 0.00 C ATOM 0 HA PRO A 40 12.856 -9.999 0.988 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.036 -12.378 0.171 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.638 -10.836 -0.405 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.692 -12.568 1.822 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.583 -11.708 0.582 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.344 -10.722 3.110 1.00 0.00 H new ATOM 0 HD3 PRO A 40 16.456 -9.661 1.720 1.00 0.00 H new ATOM 604 N SER A 41 11.525 -11.203 2.728 1.00 0.00 N ATOM 605 CA SER A 41 10.581 -12.050 3.447 1.00 0.00 C ATOM 606 C SER A 41 9.150 -11.774 2.994 1.00 0.00 C ATOM 607 O SER A 41 8.818 -10.660 2.592 1.00 0.00 O ATOM 608 CB SER A 41 10.703 -11.822 4.955 1.00 0.00 C ATOM 609 OG SER A 41 9.608 -12.395 5.648 1.00 0.00 O ATOM 0 H SER A 41 11.258 -10.220 2.680 1.00 0.00 H new ATOM 0 HA SER A 41 10.821 -13.090 3.224 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.634 -12.257 5.317 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.749 -10.753 5.162 1.00 0.00 H new ATOM 0 HG SER A 41 9.711 -12.237 6.610 1.00 0.00 H new ATOM 615 N GLY A 42 8.306 -12.799 3.063 1.00 0.00 N ATOM 616 CA GLY A 42 6.921 -12.648 2.657 1.00 0.00 C ATOM 617 C GLY A 42 6.769 -12.506 1.156 1.00 0.00 C ATOM 618 O GLY A 42 6.441 -11.436 0.642 1.00 0.00 O ATOM 0 H GLY A 42 8.557 -13.731 3.393 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.350 -13.512 2.997 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.496 -11.772 3.147 1.00 0.00 H new ATOM 622 N PRO A 43 7.012 -13.604 0.426 1.00 0.00 N ATOM 623 CA PRO A 43 6.907 -13.622 -1.036 1.00 0.00 C ATOM 624 C PRO A 43 5.465 -13.504 -1.516 1.00 0.00 C ATOM 625 O PRO A 43 5.163 -12.722 -2.418 1.00 0.00 O ATOM 626 CB PRO A 43 7.486 -14.987 -1.417 1.00 0.00 C ATOM 627 CG PRO A 43 7.280 -15.836 -0.210 1.00 0.00 C ATOM 628 CD PRO A 43 7.406 -14.914 0.971 1.00 0.00 C ATOM 0 HA PRO A 43 7.428 -12.780 -1.491 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.977 -15.404 -2.286 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.543 -14.911 -1.672 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.300 -16.312 -0.231 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.021 -16.634 -0.163 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.756 -15.220 1.791 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.424 -14.897 1.361 1.00 0.00 H new ATOM 636 N SER A 44 4.577 -14.283 -0.907 1.00 0.00 N ATOM 637 CA SER A 44 3.166 -14.267 -1.274 1.00 0.00 C ATOM 638 C SER A 44 2.312 -14.898 -0.179 1.00 0.00 C ATOM 639 O SER A 44 2.794 -15.714 0.607 1.00 0.00 O ATOM 640 CB SER A 44 2.953 -15.011 -2.594 1.00 0.00 C ATOM 641 OG SER A 44 3.151 -16.404 -2.432 1.00 0.00 O ATOM 0 H SER A 44 4.810 -14.934 -0.157 1.00 0.00 H new ATOM 0 HA SER A 44 2.860 -13.228 -1.396 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.944 -14.824 -2.961 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.642 -14.628 -3.346 1.00 0.00 H new ATOM 0 HG SER A 44 3.007 -16.857 -3.289 1.00 0.00 H new ATOM 647 N SER A 45 1.041 -14.513 -0.133 1.00 0.00 N ATOM 648 CA SER A 45 0.119 -15.037 0.869 1.00 0.00 C ATOM 649 C SER A 45 0.801 -15.151 2.228 1.00 0.00 C ATOM 650 O SER A 45 0.625 -16.136 2.943 1.00 0.00 O ATOM 651 CB SER A 45 -0.413 -16.405 0.436 1.00 0.00 C ATOM 652 OG SER A 45 0.636 -17.352 0.337 1.00 0.00 O ATOM 0 H SER A 45 0.626 -13.840 -0.777 1.00 0.00 H new ATOM 0 HA SER A 45 -0.716 -14.342 0.958 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.155 -16.754 1.154 1.00 0.00 H new ATOM 0 HB3 SER A 45 -0.918 -16.315 -0.526 1.00 0.00 H new ATOM 0 HG SER A 45 0.270 -18.218 0.060 1.00 0.00 H new ATOM 658 N GLY A 46 1.582 -14.133 2.579 1.00 0.00 N ATOM 659 CA GLY A 46 2.280 -14.137 3.851 1.00 0.00 C ATOM 660 C GLY A 46 1.969 -12.911 4.687 1.00 0.00 C ATOM 661 O GLY A 46 1.370 -13.049 5.753 1.00 0.00 O ATOM 0 H GLY A 46 1.743 -13.306 2.005 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.007 -15.032 4.409 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.354 -14.188 3.672 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 200 3.997 7.081 2.259 1.00 0.00 ZN