USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=14 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.117 USER MOD Single : A 11 ASN : amide:sc= -1.88 K(o=-1.9,f=-6.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.0785 (180deg=-0.331) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0771 X(o=-0.077,f=0) 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= -0.0836 X(o=-0.084,f=-0.1) USER MOD Single : A 34 MET CE :methyl 149:sc= -1.54 (180deg=-3.41!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 42:sc= 0.244 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.075 4.103 -5.595 1.00 0.00 N ATOM 2 CA GLY A 1 -9.499 4.147 -5.319 1.00 0.00 C ATOM 3 C GLY A 1 -10.003 5.559 -5.091 1.00 0.00 C ATOM 4 O GLY A 1 -10.522 5.874 -4.021 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.780 3.117 -5.743 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.870 4.658 -6.450 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.553 4.503 -4.789 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.041 3.701 -6.153 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.714 3.541 -4.439 1.00 0.00 H new ATOM 8 N SER A 2 -9.847 6.411 -6.099 1.00 0.00 N ATOM 9 CA SER A 2 -10.284 7.799 -6.002 1.00 0.00 C ATOM 10 C SER A 2 -10.705 8.333 -7.368 1.00 0.00 C ATOM 11 O SER A 2 -10.072 8.042 -8.382 1.00 0.00 O ATOM 12 CB SER A 2 -9.167 8.669 -5.424 1.00 0.00 C ATOM 13 OG SER A 2 -9.686 9.868 -4.876 1.00 0.00 O ATOM 0 H SER A 2 -9.421 6.165 -6.992 1.00 0.00 H new ATOM 0 HA SER A 2 -11.145 7.837 -5.335 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.632 8.115 -4.653 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.445 8.905 -6.205 1.00 0.00 H new ATOM 0 HG SER A 2 -8.952 10.406 -4.512 1.00 0.00 H new ATOM 19 N SER A 3 -11.779 9.116 -7.384 1.00 0.00 N ATOM 20 CA SER A 3 -12.289 9.688 -8.625 1.00 0.00 C ATOM 21 C SER A 3 -12.132 11.206 -8.627 1.00 0.00 C ATOM 22 O SER A 3 -12.785 11.910 -7.858 1.00 0.00 O ATOM 23 CB SER A 3 -13.760 9.315 -8.817 1.00 0.00 C ATOM 24 OG SER A 3 -14.100 9.273 -10.192 1.00 0.00 O ATOM 0 H SER A 3 -12.313 9.369 -6.552 1.00 0.00 H new ATOM 0 HA SER A 3 -11.708 9.279 -9.451 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.955 8.344 -8.361 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.392 10.040 -8.305 1.00 0.00 H new ATOM 0 HG SER A 3 -15.045 9.031 -10.288 1.00 0.00 H new ATOM 30 N GLY A 4 -11.261 11.703 -9.500 1.00 0.00 N ATOM 31 CA GLY A 4 -11.033 13.134 -9.587 1.00 0.00 C ATOM 32 C GLY A 4 -9.601 13.514 -9.265 1.00 0.00 C ATOM 33 O GLY A 4 -8.762 13.615 -10.160 1.00 0.00 O ATOM 0 H GLY A 4 -10.709 11.141 -10.148 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.280 13.478 -10.592 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.705 13.648 -8.900 1.00 0.00 H new ATOM 37 N SER A 5 -9.321 13.726 -7.983 1.00 0.00 N ATOM 38 CA SER A 5 -7.981 14.103 -7.546 1.00 0.00 C ATOM 39 C SER A 5 -7.638 13.440 -6.216 1.00 0.00 C ATOM 40 O SER A 5 -8.454 13.410 -5.295 1.00 0.00 O ATOM 41 CB SER A 5 -7.874 15.623 -7.414 1.00 0.00 C ATOM 42 OG SER A 5 -8.677 16.101 -6.348 1.00 0.00 O ATOM 0 H SER A 5 -10.003 13.643 -7.229 1.00 0.00 H new ATOM 0 HA SER A 5 -7.270 13.760 -8.297 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.835 15.904 -7.245 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.184 16.095 -8.347 1.00 0.00 H new ATOM 0 HG SER A 5 -8.590 17.075 -6.284 1.00 0.00 H new ATOM 48 N SER A 6 -6.423 12.909 -6.123 1.00 0.00 N ATOM 49 CA SER A 6 -5.971 12.242 -4.908 1.00 0.00 C ATOM 50 C SER A 6 -4.757 12.953 -4.317 1.00 0.00 C ATOM 51 O SER A 6 -4.729 13.276 -3.131 1.00 0.00 O ATOM 52 CB SER A 6 -5.627 10.780 -5.200 1.00 0.00 C ATOM 53 OG SER A 6 -4.596 10.682 -6.167 1.00 0.00 O ATOM 0 H SER A 6 -5.734 12.928 -6.875 1.00 0.00 H new ATOM 0 HA SER A 6 -6.782 12.279 -4.181 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.315 10.286 -4.280 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.515 10.258 -5.557 1.00 0.00 H new ATOM 0 HG SER A 6 -4.393 9.738 -6.335 1.00 0.00 H new ATOM 59 N GLY A 7 -3.754 13.194 -5.156 1.00 0.00 N ATOM 60 CA GLY A 7 -2.550 13.865 -4.701 1.00 0.00 C ATOM 61 C GLY A 7 -2.637 15.371 -4.843 1.00 0.00 C ATOM 62 O GLY A 7 -2.470 16.104 -3.868 1.00 0.00 O ATOM 0 H GLY A 7 -3.754 12.936 -6.143 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.369 13.612 -3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.696 13.498 -5.270 1.00 0.00 H new ATOM 66 N ALA A 8 -2.898 15.836 -6.060 1.00 0.00 N ATOM 67 CA ALA A 8 -3.008 17.265 -6.326 1.00 0.00 C ATOM 68 C ALA A 8 -4.053 17.912 -5.424 1.00 0.00 C ATOM 69 O ALA A 8 -5.244 17.907 -5.734 1.00 0.00 O ATOM 70 CB ALA A 8 -3.348 17.505 -7.789 1.00 0.00 C ATOM 0 H ALA A 8 -3.037 15.243 -6.878 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.044 17.725 -6.109 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.427 18.576 -7.973 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.563 17.086 -8.418 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.298 17.025 -8.025 1.00 0.00 H new ATOM 76 N GLY A 9 -3.600 18.469 -4.305 1.00 0.00 N ATOM 77 CA GLY A 9 -4.509 19.112 -3.375 1.00 0.00 C ATOM 78 C GLY A 9 -3.909 20.350 -2.739 1.00 0.00 C ATOM 79 O GLY A 9 -3.060 21.014 -3.335 1.00 0.00 O ATOM 0 H GLY A 9 -2.619 18.486 -4.026 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.426 19.384 -3.898 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.785 18.404 -2.594 1.00 0.00 H new ATOM 83 N VAL A 10 -4.351 20.664 -1.525 1.00 0.00 N ATOM 84 CA VAL A 10 -3.852 21.831 -0.808 1.00 0.00 C ATOM 85 C VAL A 10 -2.385 21.658 -0.430 1.00 0.00 C ATOM 86 O VAL A 10 -1.713 22.618 -0.054 1.00 0.00 O ATOM 87 CB VAL A 10 -4.671 22.097 0.469 1.00 0.00 C ATOM 88 CG1 VAL A 10 -4.936 20.798 1.215 1.00 0.00 C ATOM 89 CG2 VAL A 10 -3.954 23.098 1.363 1.00 0.00 C ATOM 0 H VAL A 10 -5.054 20.126 -1.018 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.953 22.683 -1.480 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.631 22.524 0.181 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.516 21.007 2.114 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.495 20.117 0.573 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.988 20.338 1.493 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.547 23.274 2.261 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.979 22.701 1.644 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.822 24.037 0.825 1.00 0.00 H new ATOM 99 N ASN A 11 -1.894 20.428 -0.534 1.00 0.00 N ATOM 100 CA ASN A 11 -0.505 20.129 -0.204 1.00 0.00 C ATOM 101 C ASN A 11 0.361 20.109 -1.459 1.00 0.00 C ATOM 102 O ASN A 11 -0.016 19.562 -2.496 1.00 0.00 O ATOM 103 CB ASN A 11 -0.409 18.782 0.516 1.00 0.00 C ATOM 104 CG ASN A 11 -0.874 17.628 -0.351 1.00 0.00 C ATOM 105 OD1 ASN A 11 -0.199 17.245 -1.307 1.00 0.00 O ATOM 106 ND2 ASN A 11 -2.032 17.069 -0.021 1.00 0.00 N ATOM 0 H ASN A 11 -2.437 19.622 -0.844 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.138 20.915 0.457 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.623 18.610 0.822 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.010 18.815 1.425 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.396 16.289 -0.568 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.558 17.419 0.780 1.00 0.00 H new ATOM 113 N PRO A 12 1.552 20.721 -1.366 1.00 0.00 N ATOM 114 CA PRO A 12 2.497 20.787 -2.485 1.00 0.00 C ATOM 115 C PRO A 12 3.110 19.428 -2.807 1.00 0.00 C ATOM 116 O PRO A 12 3.621 19.212 -3.906 1.00 0.00 O ATOM 117 CB PRO A 12 3.573 21.753 -1.983 1.00 0.00 C ATOM 118 CG PRO A 12 3.509 21.653 -0.498 1.00 0.00 C ATOM 119 CD PRO A 12 2.067 21.393 -0.162 1.00 0.00 C ATOM 0 HA PRO A 12 2.014 21.107 -3.408 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.559 21.476 -2.356 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.379 22.771 -2.320 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.146 20.847 -0.133 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.859 22.573 -0.030 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.968 20.764 0.723 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.529 22.319 0.043 1.00 0.00 H new ATOM 127 N TYR A 13 3.054 18.516 -1.843 1.00 0.00 N ATOM 128 CA TYR A 13 3.605 17.178 -2.025 1.00 0.00 C ATOM 129 C TYR A 13 2.722 16.129 -1.355 1.00 0.00 C ATOM 130 O TYR A 13 2.320 16.283 -0.202 1.00 0.00 O ATOM 131 CB TYR A 13 5.023 17.106 -1.454 1.00 0.00 C ATOM 132 CG TYR A 13 5.844 18.348 -1.716 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.555 18.498 -2.901 1.00 0.00 C ATOM 134 CD2 TYR A 13 5.909 19.372 -0.779 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.307 19.631 -3.144 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.658 20.509 -1.015 1.00 0.00 C ATOM 137 CZ TYR A 13 7.356 20.633 -2.198 1.00 0.00 C ATOM 138 OH TYR A 13 8.103 21.764 -2.437 1.00 0.00 O ATOM 0 H TYR A 13 2.633 18.678 -0.928 1.00 0.00 H new ATOM 0 HA TYR A 13 3.639 16.969 -3.094 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.965 16.939 -0.378 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.535 16.245 -1.883 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.519 17.715 -3.644 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.365 19.278 0.149 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.854 19.731 -4.070 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.697 21.296 -0.277 1.00 0.00 H new ATOM 0 HH TYR A 13 8.030 22.372 -1.672 1.00 0.00 H new ATOM 148 N LYS A 14 2.424 15.062 -2.088 1.00 0.00 N ATOM 149 CA LYS A 14 1.590 13.985 -1.567 1.00 0.00 C ATOM 150 C LYS A 14 2.209 12.623 -1.869 1.00 0.00 C ATOM 151 O LYS A 14 2.478 12.295 -3.025 1.00 0.00 O ATOM 152 CB LYS A 14 0.185 14.063 -2.169 1.00 0.00 C ATOM 153 CG LYS A 14 -0.853 13.269 -1.396 1.00 0.00 C ATOM 154 CD LYS A 14 -0.671 11.773 -1.591 1.00 0.00 C ATOM 155 CE LYS A 14 -1.851 10.991 -1.036 1.00 0.00 C ATOM 156 NZ LYS A 14 -3.111 11.290 -1.772 1.00 0.00 N ATOM 0 H LYS A 14 2.748 14.920 -3.045 1.00 0.00 H new ATOM 0 HA LYS A 14 1.522 14.102 -0.485 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.126 15.107 -2.211 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.218 13.699 -3.196 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.781 13.510 -0.335 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.852 13.560 -1.722 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.556 11.555 -2.653 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.246 11.450 -1.098 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.640 9.923 -1.097 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.981 11.231 0.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.803 10.533 -1.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.499 12.196 -1.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.912 11.350 -2.791 1.00 0.00 H new ATOM 170 N CYS A 15 2.431 11.834 -0.823 1.00 0.00 N ATOM 171 CA CYS A 15 3.017 10.508 -0.976 1.00 0.00 C ATOM 172 C CYS A 15 2.201 9.662 -1.949 1.00 0.00 C ATOM 173 O CYS A 15 1.021 9.397 -1.719 1.00 0.00 O ATOM 174 CB CYS A 15 3.101 9.806 0.381 1.00 0.00 C ATOM 175 SG CYS A 15 3.900 8.170 0.323 1.00 0.00 S ATOM 0 H CYS A 15 2.214 12.090 0.140 1.00 0.00 H new ATOM 0 HA CYS A 15 4.023 10.626 -1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.651 10.443 1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.094 9.693 0.783 1.00 0.00 H new ATOM 180 N SER A 16 2.839 9.241 -3.037 1.00 0.00 N ATOM 181 CA SER A 16 2.172 8.428 -4.047 1.00 0.00 C ATOM 182 C SER A 16 1.878 7.030 -3.512 1.00 0.00 C ATOM 183 O SER A 16 0.950 6.362 -3.969 1.00 0.00 O ATOM 184 CB SER A 16 3.035 8.333 -5.306 1.00 0.00 C ATOM 185 OG SER A 16 2.781 9.417 -6.183 1.00 0.00 O ATOM 0 H SER A 16 3.816 9.450 -3.241 1.00 0.00 H new ATOM 0 HA SER A 16 1.226 8.908 -4.298 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.089 8.326 -5.028 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.834 7.392 -5.818 1.00 0.00 H new ATOM 0 HG SER A 16 3.347 9.333 -6.979 1.00 0.00 H new ATOM 191 N GLN A 17 2.674 6.595 -2.541 1.00 0.00 N ATOM 192 CA GLN A 17 2.500 5.277 -1.943 1.00 0.00 C ATOM 193 C GLN A 17 1.204 5.209 -1.141 1.00 0.00 C ATOM 194 O GLN A 17 0.297 4.445 -1.471 1.00 0.00 O ATOM 195 CB GLN A 17 3.689 4.940 -1.042 1.00 0.00 C ATOM 196 CG GLN A 17 5.038 5.233 -1.680 1.00 0.00 C ATOM 197 CD GLN A 17 5.302 4.379 -2.904 1.00 0.00 C ATOM 198 OE1 GLN A 17 5.493 4.895 -4.006 1.00 0.00 O ATOM 199 NE2 GLN A 17 5.314 3.064 -2.717 1.00 0.00 N ATOM 0 H GLN A 17 3.446 7.136 -2.152 1.00 0.00 H new ATOM 0 HA GLN A 17 2.446 4.546 -2.749 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.604 5.507 -0.115 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.644 3.884 -0.775 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.083 6.286 -1.960 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.827 5.064 -0.947 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.151 2.680 -1.786 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.486 2.439 -3.504 1.00 0.00 H new ATOM 208 N CYS A 18 1.124 6.014 -0.087 1.00 0.00 N ATOM 209 CA CYS A 18 -0.060 6.046 0.763 1.00 0.00 C ATOM 210 C CYS A 18 -0.763 7.397 0.666 1.00 0.00 C ATOM 211 O CYS A 18 -0.376 8.253 -0.129 1.00 0.00 O ATOM 212 CB CYS A 18 0.323 5.761 2.217 1.00 0.00 C ATOM 213 SG CYS A 18 1.644 6.837 2.863 1.00 0.00 S ATOM 0 H CYS A 18 1.866 6.653 0.199 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.747 5.273 0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.562 5.874 2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.642 4.722 2.301 1.00 0.00 H new ATOM 218 N GLU A 19 -1.797 7.580 1.482 1.00 0.00 N ATOM 219 CA GLU A 19 -2.554 8.826 1.487 1.00 0.00 C ATOM 220 C GLU A 19 -1.872 9.873 2.363 1.00 0.00 C ATOM 221 O GLU A 19 -2.534 10.681 3.015 1.00 0.00 O ATOM 222 CB GLU A 19 -3.980 8.580 1.983 1.00 0.00 C ATOM 223 CG GLU A 19 -4.061 8.256 3.465 1.00 0.00 C ATOM 224 CD GLU A 19 -5.427 7.739 3.875 1.00 0.00 C ATOM 225 OE1 GLU A 19 -6.293 8.566 4.230 1.00 0.00 O ATOM 226 OE2 GLU A 19 -5.629 6.507 3.841 1.00 0.00 O ATOM 0 H GLU A 19 -2.129 6.882 2.147 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.593 9.202 0.465 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.584 9.464 1.779 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.416 7.758 1.416 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.305 7.510 3.712 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.827 9.151 4.042 1.00 0.00 H new ATOM 233 N LYS A 20 -0.543 9.853 2.373 1.00 0.00 N ATOM 234 CA LYS A 20 0.231 10.800 3.168 1.00 0.00 C ATOM 235 C LYS A 20 0.578 12.040 2.350 1.00 0.00 C ATOM 236 O LYS A 20 0.576 12.004 1.120 1.00 0.00 O ATOM 237 CB LYS A 20 1.512 10.139 3.681 1.00 0.00 C ATOM 238 CG LYS A 20 1.326 9.383 4.985 1.00 0.00 C ATOM 239 CD LYS A 20 1.576 10.278 6.188 1.00 0.00 C ATOM 240 CE LYS A 20 0.470 11.309 6.355 1.00 0.00 C ATOM 241 NZ LYS A 20 0.316 11.731 7.775 1.00 0.00 N ATOM 0 H LYS A 20 0.021 9.191 1.839 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.378 11.106 4.019 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.885 9.451 2.922 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.275 10.905 3.820 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.314 8.982 5.033 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.008 8.533 5.015 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.645 9.668 7.089 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.534 10.786 6.072 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.690 12.181 5.739 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.471 10.894 5.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.447 12.434 7.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.081 10.903 8.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.206 12.151 8.111 1.00 0.00 H new ATOM 255 N SER A 21 0.877 13.134 3.042 1.00 0.00 N ATOM 256 CA SER A 21 1.224 14.386 2.380 1.00 0.00 C ATOM 257 C SER A 21 2.099 15.253 3.281 1.00 0.00 C ATOM 258 O SER A 21 2.194 15.018 4.485 1.00 0.00 O ATOM 259 CB SER A 21 -0.043 15.151 1.992 1.00 0.00 C ATOM 260 OG SER A 21 -0.471 15.997 3.045 1.00 0.00 O ATOM 0 H SER A 21 0.886 13.179 4.061 1.00 0.00 H new ATOM 0 HA SER A 21 1.786 14.147 1.477 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.147 15.745 1.098 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.836 14.445 1.743 1.00 0.00 H new ATOM 0 HG SER A 21 -1.281 16.476 2.771 1.00 0.00 H new ATOM 266 N PHE A 22 2.737 16.256 2.687 1.00 0.00 N ATOM 267 CA PHE A 22 3.606 17.158 3.434 1.00 0.00 C ATOM 268 C PHE A 22 3.704 18.515 2.743 1.00 0.00 C ATOM 269 O PHE A 22 3.465 18.630 1.541 1.00 0.00 O ATOM 270 CB PHE A 22 5.001 16.549 3.585 1.00 0.00 C ATOM 271 CG PHE A 22 4.984 15.124 4.062 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.669 14.092 3.193 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.283 14.818 5.380 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.652 12.781 3.630 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.269 13.508 5.822 1.00 0.00 C ATOM 276 CZ PHE A 22 4.953 12.489 4.945 1.00 0.00 C ATOM 0 H PHE A 22 2.669 16.465 1.691 1.00 0.00 H new ATOM 0 HA PHE A 22 3.172 17.303 4.423 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.515 16.597 2.625 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.578 17.152 4.286 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.434 14.314 2.163 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.530 15.612 6.070 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.403 11.986 2.943 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.505 13.282 6.851 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.941 11.465 5.288 1.00 0.00 H new ATOM 286 N SER A 23 4.055 19.540 3.512 1.00 0.00 N ATOM 287 CA SER A 23 4.181 20.891 2.976 1.00 0.00 C ATOM 288 C SER A 23 5.538 21.085 2.307 1.00 0.00 C ATOM 289 O SER A 23 5.744 22.043 1.562 1.00 0.00 O ATOM 290 CB SER A 23 3.996 21.923 4.090 1.00 0.00 C ATOM 291 OG SER A 23 5.190 22.090 4.835 1.00 0.00 O ATOM 0 H SER A 23 4.257 19.461 4.509 1.00 0.00 H new ATOM 0 HA SER A 23 3.402 21.033 2.226 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.696 22.878 3.659 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.191 21.606 4.753 1.00 0.00 H new ATOM 0 HG SER A 23 5.046 22.756 5.539 1.00 0.00 H new ATOM 297 N GLY A 24 6.462 20.169 2.578 1.00 0.00 N ATOM 298 CA GLY A 24 7.788 20.256 1.995 1.00 0.00 C ATOM 299 C GLY A 24 8.121 19.058 1.129 1.00 0.00 C ATOM 300 O GLY A 24 7.644 17.950 1.378 1.00 0.00 O ATOM 0 H GLY A 24 6.316 19.367 3.192 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.859 21.164 1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.527 20.341 2.792 1.00 0.00 H new ATOM 304 N LYS A 25 8.942 19.277 0.108 1.00 0.00 N ATOM 305 CA LYS A 25 9.339 18.207 -0.799 1.00 0.00 C ATOM 306 C LYS A 25 10.106 17.119 -0.054 1.00 0.00 C ATOM 307 O LYS A 25 9.571 16.043 0.217 1.00 0.00 O ATOM 308 CB LYS A 25 10.200 18.766 -1.935 1.00 0.00 C ATOM 309 CG LYS A 25 10.890 17.693 -2.759 1.00 0.00 C ATOM 310 CD LYS A 25 9.898 16.919 -3.610 1.00 0.00 C ATOM 311 CE LYS A 25 9.569 17.660 -4.897 1.00 0.00 C ATOM 312 NZ LYS A 25 10.493 17.287 -6.003 1.00 0.00 N ATOM 0 H LYS A 25 9.346 20.187 -0.112 1.00 0.00 H new ATOM 0 HA LYS A 25 8.435 17.767 -1.219 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.573 19.370 -2.591 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.954 19.431 -1.515 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.641 18.153 -3.402 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.416 17.006 -2.096 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.310 15.938 -3.849 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.983 16.751 -3.042 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.543 17.439 -5.191 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.627 18.734 -4.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.236 17.813 -6.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.470 17.521 -5.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.420 16.266 -6.187 1.00 0.00 H new ATOM 326 N LEU A 26 11.360 17.406 0.275 1.00 0.00 N ATOM 327 CA LEU A 26 12.201 16.452 0.991 1.00 0.00 C ATOM 328 C LEU A 26 11.362 15.571 1.911 1.00 0.00 C ATOM 329 O LEU A 26 11.286 14.357 1.725 1.00 0.00 O ATOM 330 CB LEU A 26 13.266 17.190 1.803 1.00 0.00 C ATOM 331 CG LEU A 26 14.492 16.369 2.204 1.00 0.00 C ATOM 332 CD1 LEU A 26 14.122 15.334 3.255 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.106 15.697 0.985 1.00 0.00 C ATOM 0 H LEU A 26 11.818 18.291 0.058 1.00 0.00 H new ATOM 0 HA LEU A 26 12.692 15.814 0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.603 18.051 1.225 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.800 17.577 2.709 1.00 0.00 H new ATOM 0 HG LEU A 26 15.232 17.044 2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.007 14.760 3.528 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.730 15.837 4.139 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.363 14.662 2.853 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.977 15.117 1.289 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.372 15.035 0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.409 16.457 0.265 1.00 0.00 H new ATOM 345 N ARG A 27 10.733 16.192 2.904 1.00 0.00 N ATOM 346 CA ARG A 27 9.898 15.465 3.853 1.00 0.00 C ATOM 347 C ARG A 27 9.226 14.270 3.182 1.00 0.00 C ATOM 348 O ARG A 27 9.235 13.160 3.714 1.00 0.00 O ATOM 349 CB ARG A 27 8.837 16.393 4.447 1.00 0.00 C ATOM 350 CG ARG A 27 8.108 15.799 5.641 1.00 0.00 C ATOM 351 CD ARG A 27 9.063 15.506 6.788 1.00 0.00 C ATOM 352 NE ARG A 27 8.361 15.020 7.973 1.00 0.00 N ATOM 353 CZ ARG A 27 8.966 14.410 8.986 1.00 0.00 C ATOM 354 NH1 ARG A 27 10.277 14.213 8.958 1.00 0.00 N ATOM 355 NH2 ARG A 27 8.260 13.996 10.030 1.00 0.00 N ATOM 0 H ARG A 27 10.786 17.197 3.072 1.00 0.00 H new ATOM 0 HA ARG A 27 10.539 15.097 4.654 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.311 17.327 4.749 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.109 16.641 3.674 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.335 16.490 5.977 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.605 14.880 5.341 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.795 14.763 6.470 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.616 16.411 7.040 1.00 0.00 H new ATOM 0 HE ARG A 27 7.352 15.156 8.026 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.823 14.530 8.157 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.739 13.744 9.737 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.251 14.146 10.055 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.726 13.528 10.807 1.00 0.00 H new ATOM 369 N LEU A 28 8.644 14.506 2.011 1.00 0.00 N ATOM 370 CA LEU A 28 7.967 13.450 1.267 1.00 0.00 C ATOM 371 C LEU A 28 8.940 12.337 0.894 1.00 0.00 C ATOM 372 O LEU A 28 8.797 11.197 1.339 1.00 0.00 O ATOM 373 CB LEU A 28 7.320 14.023 0.005 1.00 0.00 C ATOM 374 CG LEU A 28 6.965 13.011 -1.086 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.631 12.346 -0.783 1.00 0.00 C ATOM 376 CD2 LEU A 28 6.930 13.687 -2.449 1.00 0.00 C ATOM 0 H LEU A 28 8.627 15.419 1.557 1.00 0.00 H new ATOM 0 HA LEU A 28 7.191 13.029 1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.410 14.550 0.294 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.996 14.764 -0.421 1.00 0.00 H new ATOM 0 HG LEU A 28 7.735 12.240 -1.105 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.395 11.629 -1.570 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.692 11.828 0.174 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.849 13.104 -0.736 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.676 12.952 -3.213 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.181 14.479 -2.443 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.908 14.115 -2.668 1.00 0.00 H new ATOM 388 N LEU A 29 9.931 12.674 0.076 1.00 0.00 N ATOM 389 CA LEU A 29 10.931 11.703 -0.356 1.00 0.00 C ATOM 390 C LEU A 29 11.379 10.828 0.810 1.00 0.00 C ATOM 391 O LEU A 29 11.169 9.615 0.805 1.00 0.00 O ATOM 392 CB LEU A 29 12.137 12.421 -0.964 1.00 0.00 C ATOM 393 CG LEU A 29 11.912 13.078 -2.326 1.00 0.00 C ATOM 394 CD1 LEU A 29 10.881 12.301 -3.129 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.477 14.526 -2.154 1.00 0.00 C ATOM 0 H LEU A 29 10.064 13.612 -0.302 1.00 0.00 H new ATOM 0 HA LEU A 29 10.478 11.063 -1.113 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.469 13.188 -0.264 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.951 11.703 -1.060 1.00 0.00 H new ATOM 0 HG LEU A 29 12.854 13.066 -2.875 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.734 12.783 -4.095 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.233 11.281 -3.282 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.936 12.281 -2.586 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.321 14.978 -3.134 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.547 14.562 -1.586 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.250 15.077 -1.619 1.00 0.00 H new ATOM 407 N VAL A 30 11.996 11.451 1.808 1.00 0.00 N ATOM 408 CA VAL A 30 12.471 10.730 2.983 1.00 0.00 C ATOM 409 C VAL A 30 11.389 9.809 3.537 1.00 0.00 C ATOM 410 O VAL A 30 11.683 8.736 4.065 1.00 0.00 O ATOM 411 CB VAL A 30 12.923 11.698 4.092 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.853 12.747 4.354 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.255 10.933 5.364 1.00 0.00 C ATOM 0 H VAL A 30 12.179 12.454 1.827 1.00 0.00 H new ATOM 0 HA VAL A 30 13.325 10.132 2.663 1.00 0.00 H new ATOM 0 HB VAL A 30 13.825 12.210 3.758 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.190 13.422 5.141 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.670 13.315 3.442 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.931 12.256 4.667 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.573 11.633 6.137 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.372 10.392 5.704 1.00 0.00 H new ATOM 0 HG23 VAL A 30 14.059 10.225 5.163 1.00 0.00 H new ATOM 423 N HIS A 31 10.136 10.236 3.414 1.00 0.00 N ATOM 424 CA HIS A 31 9.009 9.450 3.901 1.00 0.00 C ATOM 425 C HIS A 31 8.672 8.323 2.930 1.00 0.00 C ATOM 426 O HIS A 31 8.233 7.249 3.340 1.00 0.00 O ATOM 427 CB HIS A 31 7.786 10.344 4.107 1.00 0.00 C ATOM 428 CG HIS A 31 6.498 9.586 4.197 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.971 9.136 5.390 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.628 9.201 3.234 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.834 8.506 5.156 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.603 8.531 3.856 1.00 0.00 N ATOM 0 H HIS A 31 9.876 11.122 2.981 1.00 0.00 H new ATOM 0 HA HIS A 31 9.292 9.010 4.857 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.921 10.925 5.019 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.723 11.055 3.283 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.393 9.269 6.309 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.722 9.386 2.174 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.201 8.048 5.901 1.00 0.00 H new ATOM 440 N GLN A 32 8.880 8.577 1.642 1.00 0.00 N ATOM 441 CA GLN A 32 8.596 7.584 0.612 1.00 0.00 C ATOM 442 C GLN A 32 9.584 6.425 0.687 1.00 0.00 C ATOM 443 O GLN A 32 9.304 5.326 0.208 1.00 0.00 O ATOM 444 CB GLN A 32 8.649 8.226 -0.775 1.00 0.00 C ATOM 445 CG GLN A 32 7.648 9.355 -0.961 1.00 0.00 C ATOM 446 CD GLN A 32 7.368 9.651 -2.421 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.249 9.464 -2.901 1.00 0.00 O ATOM 448 NE2 GLN A 32 8.385 10.118 -3.137 1.00 0.00 N ATOM 0 H GLN A 32 9.244 9.461 1.287 1.00 0.00 H new ATOM 0 HA GLN A 32 7.593 7.195 0.785 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.654 8.610 -0.950 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.464 7.460 -1.528 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.715 9.094 -0.462 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.027 10.255 -0.478 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.295 10.258 -2.699 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.255 10.337 -4.125 1.00 0.00 H new ATOM 457 N ARG A 33 10.741 6.678 1.290 1.00 0.00 N ATOM 458 CA ARG A 33 11.772 5.656 1.426 1.00 0.00 C ATOM 459 C ARG A 33 11.268 4.483 2.262 1.00 0.00 C ATOM 460 O ARG A 33 11.654 3.337 2.037 1.00 0.00 O ATOM 461 CB ARG A 33 13.028 6.250 2.065 1.00 0.00 C ATOM 462 CG ARG A 33 13.019 6.203 3.585 1.00 0.00 C ATOM 463 CD ARG A 33 14.130 7.057 4.175 1.00 0.00 C ATOM 464 NE ARG A 33 15.454 6.539 3.844 1.00 0.00 N ATOM 465 CZ ARG A 33 16.585 7.066 4.299 1.00 0.00 C ATOM 466 NH1 ARG A 33 16.552 8.121 5.102 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.752 6.537 3.953 1.00 0.00 N ATOM 0 H ARG A 33 10.988 7.582 1.692 1.00 0.00 H new ATOM 0 HA ARG A 33 12.019 5.290 0.430 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.902 5.711 1.698 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.134 7.286 1.743 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.055 6.552 3.955 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.135 5.172 3.919 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.038 8.078 3.805 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.018 7.099 5.258 1.00 0.00 H new ATOM 0 HE ARG A 33 15.514 5.727 3.229 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.657 8.529 5.371 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.422 8.524 5.450 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.781 5.725 3.337 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.620 6.943 4.303 1.00 0.00 H new ATOM 481 N MET A 34 10.405 4.780 3.228 1.00 0.00 N ATOM 482 CA MET A 34 9.848 3.750 4.098 1.00 0.00 C ATOM 483 C MET A 34 9.120 2.686 3.283 1.00 0.00 C ATOM 484 O MET A 34 9.102 1.511 3.653 1.00 0.00 O ATOM 485 CB MET A 34 8.891 4.374 5.115 1.00 0.00 C ATOM 486 CG MET A 34 9.580 4.859 6.380 1.00 0.00 C ATOM 487 SD MET A 34 8.652 6.155 7.223 1.00 0.00 S ATOM 488 CE MET A 34 9.679 7.583 6.883 1.00 0.00 C ATOM 0 H MET A 34 10.076 5.725 3.428 1.00 0.00 H new ATOM 0 HA MET A 34 10.672 3.274 4.630 1.00 0.00 H new ATOM 0 HB2 MET A 34 8.374 5.213 4.648 1.00 0.00 H new ATOM 0 HB3 MET A 34 8.131 3.641 5.384 1.00 0.00 H new ATOM 0 HG2 MET A 34 9.720 4.017 7.059 1.00 0.00 H new ATOM 0 HG3 MET A 34 10.572 5.233 6.128 1.00 0.00 H new ATOM 0 HE1 MET A 34 9.054 8.474 6.822 1.00 0.00 H new ATOM 0 HE2 MET A 34 10.409 7.705 7.683 1.00 0.00 H new ATOM 0 HE3 MET A 34 10.200 7.440 5.936 1.00 0.00 H new ATOM 498 N HIS A 35 8.521 3.104 2.173 1.00 0.00 N ATOM 499 CA HIS A 35 7.791 2.186 1.306 1.00 0.00 C ATOM 500 C HIS A 35 8.743 1.459 0.361 1.00 0.00 C ATOM 501 O HIS A 35 8.465 1.317 -0.830 1.00 0.00 O ATOM 502 CB HIS A 35 6.734 2.942 0.501 1.00 0.00 C ATOM 503 CG HIS A 35 5.888 3.856 1.333 1.00 0.00 C ATOM 504 ND1 HIS A 35 4.579 3.576 1.663 1.00 0.00 N ATOM 505 CD2 HIS A 35 6.172 5.050 1.905 1.00 0.00 C ATOM 506 CE1 HIS A 35 4.093 4.559 2.400 1.00 0.00 C ATOM 507 NE2 HIS A 35 5.040 5.466 2.562 1.00 0.00 N ATOM 0 H HIS A 35 8.527 4.072 1.853 1.00 0.00 H new ATOM 0 HA HIS A 35 7.296 1.447 1.936 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.229 3.525 -0.276 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.089 2.222 -0.003 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.066 2.740 1.382 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.113 5.577 1.854 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.092 4.612 2.802 1.00 0.00 H new ATOM 515 N THR A 36 9.869 1.000 0.900 1.00 0.00 N ATOM 516 CA THR A 36 10.863 0.290 0.105 1.00 0.00 C ATOM 517 C THR A 36 10.926 -1.183 0.492 1.00 0.00 C ATOM 518 O THR A 36 10.628 -1.549 1.629 1.00 0.00 O ATOM 519 CB THR A 36 12.262 0.913 0.268 1.00 0.00 C ATOM 520 OG1 THR A 36 13.167 0.340 -0.682 1.00 0.00 O ATOM 521 CG2 THR A 36 12.792 0.691 1.677 1.00 0.00 C ATOM 0 H THR A 36 10.115 1.108 1.884 1.00 0.00 H new ATOM 0 HA THR A 36 10.555 0.376 -0.937 1.00 0.00 H new ATOM 0 HB THR A 36 12.181 1.986 0.091 1.00 0.00 H new ATOM 0 HG1 THR A 36 14.054 0.743 -0.573 1.00 0.00 H new ATOM 0 HG21 THR A 36 13.781 1.140 1.769 1.00 0.00 H new ATOM 0 HG22 THR A 36 12.116 1.153 2.397 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.859 -0.379 1.876 1.00 0.00 H new ATOM 529 N ARG A 37 11.317 -2.024 -0.460 1.00 0.00 N ATOM 530 CA ARG A 37 11.419 -3.458 -0.217 1.00 0.00 C ATOM 531 C ARG A 37 12.197 -4.145 -1.336 1.00 0.00 C ATOM 532 O ARG A 37 12.394 -3.574 -2.408 1.00 0.00 O ATOM 533 CB ARG A 37 10.025 -4.077 -0.098 1.00 0.00 C ATOM 534 CG ARG A 37 8.971 -3.370 -0.934 1.00 0.00 C ATOM 535 CD ARG A 37 8.973 -3.869 -2.371 1.00 0.00 C ATOM 536 NE ARG A 37 8.218 -2.988 -3.258 1.00 0.00 N ATOM 537 CZ ARG A 37 8.349 -2.988 -4.579 1.00 0.00 C ATOM 538 NH1 ARG A 37 9.199 -3.820 -5.165 1.00 0.00 N ATOM 539 NH2 ARG A 37 7.627 -2.156 -5.319 1.00 0.00 N ATOM 0 H ARG A 37 11.568 -1.737 -1.406 1.00 0.00 H new ATOM 0 HA ARG A 37 11.956 -3.605 0.720 1.00 0.00 H new ATOM 0 HB2 ARG A 37 10.074 -5.123 -0.400 1.00 0.00 H new ATOM 0 HB3 ARG A 37 9.718 -4.061 0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 37 7.987 -3.531 -0.493 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.155 -2.296 -0.920 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.001 -3.947 -2.726 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.547 -4.871 -2.407 1.00 0.00 H new ATOM 0 HE ARG A 37 7.554 -2.337 -2.840 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.755 -4.463 -4.601 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.297 -3.817 -6.180 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.970 -1.515 -4.873 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.729 -2.157 -6.334 1.00 0.00 H new ATOM 553 N GLU A 38 12.638 -5.372 -1.077 1.00 0.00 N ATOM 554 CA GLU A 38 13.396 -6.134 -2.061 1.00 0.00 C ATOM 555 C GLU A 38 12.660 -7.415 -2.442 1.00 0.00 C ATOM 556 O GLU A 38 13.257 -8.489 -2.522 1.00 0.00 O ATOM 557 CB GLU A 38 14.785 -6.474 -1.517 1.00 0.00 C ATOM 558 CG GLU A 38 14.764 -7.488 -0.385 1.00 0.00 C ATOM 559 CD GLU A 38 15.948 -7.343 0.551 1.00 0.00 C ATOM 560 OE1 GLU A 38 16.214 -6.209 1.000 1.00 0.00 O ATOM 561 OE2 GLU A 38 16.609 -8.364 0.834 1.00 0.00 O ATOM 0 H GLU A 38 12.483 -5.859 -0.194 1.00 0.00 H new ATOM 0 HA GLU A 38 13.504 -5.518 -2.954 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.399 -6.862 -2.330 1.00 0.00 H new ATOM 0 HB3 GLU A 38 15.262 -5.559 -1.165 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.841 -7.374 0.183 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.758 -8.494 -0.804 1.00 0.00 H new ATOM 568 N LYS A 39 11.357 -7.295 -2.675 1.00 0.00 N ATOM 569 CA LYS A 39 10.537 -8.441 -3.049 1.00 0.00 C ATOM 570 C LYS A 39 9.698 -8.130 -4.284 1.00 0.00 C ATOM 571 O LYS A 39 9.203 -7.017 -4.464 1.00 0.00 O ATOM 572 CB LYS A 39 9.625 -8.841 -1.887 1.00 0.00 C ATOM 573 CG LYS A 39 8.731 -7.714 -1.399 1.00 0.00 C ATOM 574 CD LYS A 39 8.144 -8.019 -0.031 1.00 0.00 C ATOM 575 CE LYS A 39 9.129 -7.695 1.082 1.00 0.00 C ATOM 576 NZ LYS A 39 8.698 -8.267 2.388 1.00 0.00 N ATOM 0 H LYS A 39 10.846 -6.414 -2.611 1.00 0.00 H new ATOM 0 HA LYS A 39 11.202 -9.272 -3.284 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.002 -9.679 -2.198 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.240 -9.191 -1.058 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.305 -6.788 -1.351 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.924 -7.553 -2.114 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.230 -7.442 0.111 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.868 -9.072 0.021 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.113 -8.085 0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.230 -6.614 1.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.395 -8.024 3.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.771 -7.875 2.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.627 -9.301 2.307 1.00 0.00 H new ATOM 590 N PRO A 40 9.531 -9.136 -5.155 1.00 0.00 N ATOM 591 CA PRO A 40 8.750 -8.995 -6.388 1.00 0.00 C ATOM 592 C PRO A 40 7.256 -8.854 -6.114 1.00 0.00 C ATOM 593 O PRO A 40 6.545 -9.849 -5.975 1.00 0.00 O ATOM 594 CB PRO A 40 9.036 -10.297 -7.140 1.00 0.00 C ATOM 595 CG PRO A 40 9.393 -11.278 -6.077 1.00 0.00 C ATOM 596 CD PRO A 40 10.092 -10.489 -5.004 1.00 0.00 C ATOM 0 HA PRO A 40 9.023 -8.098 -6.944 1.00 0.00 H new ATOM 0 HB2 PRO A 40 8.165 -10.627 -7.706 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.851 -10.172 -7.853 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.503 -11.768 -5.684 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.041 -12.061 -6.470 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.895 -10.897 -4.013 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.173 -10.493 -5.142 1.00 0.00 H new ATOM 604 N SER A 41 6.788 -7.613 -6.039 1.00 0.00 N ATOM 605 CA SER A 41 5.379 -7.342 -5.779 1.00 0.00 C ATOM 606 C SER A 41 4.504 -7.890 -6.903 1.00 0.00 C ATOM 607 O SER A 41 3.556 -8.636 -6.660 1.00 0.00 O ATOM 608 CB SER A 41 5.146 -5.838 -5.624 1.00 0.00 C ATOM 609 OG SER A 41 5.857 -5.324 -4.511 1.00 0.00 O ATOM 0 H SER A 41 7.364 -6.779 -6.155 1.00 0.00 H new ATOM 0 HA SER A 41 5.104 -7.842 -4.850 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.462 -5.322 -6.531 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.081 -5.643 -5.501 1.00 0.00 H new ATOM 0 HG SER A 41 5.693 -4.361 -4.435 1.00 0.00 H new ATOM 615 N GLY A 42 4.830 -7.513 -8.136 1.00 0.00 N ATOM 616 CA GLY A 42 4.065 -7.975 -9.279 1.00 0.00 C ATOM 617 C GLY A 42 4.788 -9.053 -10.063 1.00 0.00 C ATOM 618 O GLY A 42 6.014 -9.155 -10.033 1.00 0.00 O ATOM 0 H GLY A 42 5.610 -6.896 -8.363 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.104 -8.361 -8.938 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.854 -7.131 -9.936 1.00 0.00 H new ATOM 622 N PRO A 43 4.019 -9.882 -10.784 1.00 0.00 N ATOM 623 CA PRO A 43 4.572 -10.973 -11.592 1.00 0.00 C ATOM 624 C PRO A 43 5.334 -10.463 -12.810 1.00 0.00 C ATOM 625 O PRO A 43 6.455 -10.896 -13.079 1.00 0.00 O ATOM 626 CB PRO A 43 3.331 -11.757 -12.027 1.00 0.00 C ATOM 627 CG PRO A 43 2.223 -10.762 -11.990 1.00 0.00 C ATOM 628 CD PRO A 43 2.550 -9.818 -10.866 1.00 0.00 C ATOM 0 HA PRO A 43 5.294 -11.568 -11.033 1.00 0.00 H new ATOM 0 HB2 PRO A 43 3.456 -12.174 -13.026 1.00 0.00 H new ATOM 0 HB3 PRO A 43 3.135 -12.593 -11.355 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.146 -10.229 -12.937 1.00 0.00 H new ATOM 0 HG3 PRO A 43 1.264 -11.252 -11.821 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.203 -8.806 -11.077 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.081 -10.128 -9.932 1.00 0.00 H new ATOM 636 N SER A 44 4.719 -9.541 -13.544 1.00 0.00 N ATOM 637 CA SER A 44 5.339 -8.974 -14.736 1.00 0.00 C ATOM 638 C SER A 44 5.261 -7.451 -14.717 1.00 0.00 C ATOM 639 O SER A 44 4.174 -6.874 -14.746 1.00 0.00 O ATOM 640 CB SER A 44 4.661 -9.516 -15.996 1.00 0.00 C ATOM 641 OG SER A 44 3.254 -9.360 -15.924 1.00 0.00 O ATOM 0 H SER A 44 3.792 -9.171 -13.334 1.00 0.00 H new ATOM 0 HA SER A 44 6.389 -9.266 -14.743 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.044 -8.993 -16.873 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.907 -10.570 -16.121 1.00 0.00 H new ATOM 0 HG SER A 44 3.041 -8.476 -15.558 1.00 0.00 H new ATOM 647 N SER A 45 6.422 -6.805 -14.669 1.00 0.00 N ATOM 648 CA SER A 45 6.486 -5.349 -14.643 1.00 0.00 C ATOM 649 C SER A 45 5.668 -4.790 -13.482 1.00 0.00 C ATOM 650 O SER A 45 4.828 -3.911 -13.667 1.00 0.00 O ATOM 651 CB SER A 45 5.978 -4.771 -15.965 1.00 0.00 C ATOM 652 OG SER A 45 6.788 -5.190 -17.050 1.00 0.00 O ATOM 0 H SER A 45 7.331 -7.267 -14.647 1.00 0.00 H new ATOM 0 HA SER A 45 7.527 -5.058 -14.504 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.949 -5.088 -16.132 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.972 -3.682 -15.911 1.00 0.00 H new ATOM 0 HG SER A 45 6.441 -4.809 -17.883 1.00 0.00 H new ATOM 658 N GLY A 46 5.922 -5.308 -12.284 1.00 0.00 N ATOM 659 CA GLY A 46 5.202 -4.850 -11.110 1.00 0.00 C ATOM 660 C GLY A 46 5.279 -3.346 -10.933 1.00 0.00 C ATOM 661 O GLY A 46 6.297 -2.753 -11.286 1.00 0.00 O ATOM 0 H GLY A 46 6.613 -6.036 -12.106 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.157 -5.151 -11.188 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.609 -5.338 -10.225 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 200 3.932 7.188 2.459 1.00 0.00 ZN