USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 324 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+ -118:sc= 0.0943 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 45:sc= 0.61 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.626 USER MOD Single : A 16 ASN : amide:sc= -0.0161 X(o=-0.016,f=-0.32) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.822 USER MOD Single : A 24 GLN : amide:sc= -0.185 X(o=-0.19,f=-0.52) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.117 X(o=-0.12,f=-0.12) USER MOD Single : A 29 ASN : amide:sc= -0.533 K(o=-0.53,f=-2.1!) USER MOD Single : A 36 THR OG1 : rot 19:sc= 0.145 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 2:sc= 0.322 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 30.062 3.015 5.119 1.00 0.00 N ATOM 2 CA GLY A 1 29.456 2.448 6.310 1.00 0.00 C ATOM 3 C GLY A 1 29.244 0.952 6.196 1.00 0.00 C ATOM 4 O GLY A 1 29.698 0.324 5.239 1.00 0.00 O ATOM 0 H1 GLY A 1 30.983 3.431 5.363 1.00 0.00 H new ATOM 0 H2 GLY A 1 30.197 2.268 4.409 1.00 0.00 H new ATOM 0 H3 GLY A 1 29.441 3.753 4.731 1.00 0.00 H new ATOM 0 HA2 GLY A 1 30.090 2.657 7.171 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.498 2.935 6.493 1.00 0.00 H new ATOM 8 N SER A 2 28.552 0.377 7.175 1.00 0.00 N ATOM 9 CA SER A 2 28.285 -1.056 7.183 1.00 0.00 C ATOM 10 C SER A 2 27.822 -1.531 5.809 1.00 0.00 C ATOM 11 O SER A 2 26.752 -1.148 5.336 1.00 0.00 O ATOM 12 CB SER A 2 27.227 -1.394 8.235 1.00 0.00 C ATOM 13 OG SER A 2 26.852 -2.758 8.162 1.00 0.00 O ATOM 0 H SER A 2 28.166 0.882 7.973 1.00 0.00 H new ATOM 0 HA SER A 2 29.213 -1.571 7.433 1.00 0.00 H new ATOM 0 HB2 SER A 2 27.615 -1.173 9.229 1.00 0.00 H new ATOM 0 HB3 SER A 2 26.350 -0.764 8.088 1.00 0.00 H new ATOM 0 HG SER A 2 26.176 -2.948 8.846 1.00 0.00 H new ATOM 19 N SER A 3 28.636 -2.368 5.174 1.00 0.00 N ATOM 20 CA SER A 3 28.313 -2.893 3.852 1.00 0.00 C ATOM 21 C SER A 3 28.057 -4.395 3.912 1.00 0.00 C ATOM 22 O SER A 3 28.956 -5.200 3.673 1.00 0.00 O ATOM 23 CB SER A 3 29.449 -2.596 2.871 1.00 0.00 C ATOM 24 OG SER A 3 29.792 -1.222 2.889 1.00 0.00 O ATOM 0 H SER A 3 29.524 -2.697 5.553 1.00 0.00 H new ATOM 0 HA SER A 3 27.405 -2.401 3.504 1.00 0.00 H new ATOM 0 HB2 SER A 3 30.322 -3.195 3.129 1.00 0.00 H new ATOM 0 HB3 SER A 3 29.149 -2.886 1.864 1.00 0.00 H new ATOM 0 HG SER A 3 29.846 -0.911 3.817 1.00 0.00 H new ATOM 30 N GLY A 4 26.821 -4.766 4.234 1.00 0.00 N ATOM 31 CA GLY A 4 26.467 -6.171 4.320 1.00 0.00 C ATOM 32 C GLY A 4 25.703 -6.652 3.102 1.00 0.00 C ATOM 33 O GLY A 4 25.224 -5.848 2.304 1.00 0.00 O ATOM 0 H GLY A 4 26.059 -4.119 4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.374 -6.765 4.434 1.00 0.00 H new ATOM 0 HA3 GLY A 4 25.863 -6.336 5.212 1.00 0.00 H new ATOM 37 N SER A 5 25.591 -7.969 2.958 1.00 0.00 N ATOM 38 CA SER A 5 24.884 -8.557 1.826 1.00 0.00 C ATOM 39 C SER A 5 23.579 -9.205 2.277 1.00 0.00 C ATOM 40 O SER A 5 23.568 -10.040 3.182 1.00 0.00 O ATOM 41 CB SER A 5 25.768 -9.594 1.129 1.00 0.00 C ATOM 42 OG SER A 5 25.258 -9.919 -0.152 1.00 0.00 O ATOM 0 H SER A 5 25.981 -8.649 3.611 1.00 0.00 H new ATOM 0 HA SER A 5 24.648 -7.759 1.122 1.00 0.00 H new ATOM 0 HB2 SER A 5 26.782 -9.206 1.033 1.00 0.00 H new ATOM 0 HB3 SER A 5 25.828 -10.495 1.740 1.00 0.00 H new ATOM 0 HG SER A 5 25.841 -10.582 -0.578 1.00 0.00 H new ATOM 48 N SER A 6 22.480 -8.814 1.639 1.00 0.00 N ATOM 49 CA SER A 6 21.168 -9.353 1.976 1.00 0.00 C ATOM 50 C SER A 6 20.179 -9.129 0.836 1.00 0.00 C ATOM 51 O SER A 6 20.195 -8.087 0.182 1.00 0.00 O ATOM 52 CB SER A 6 20.641 -8.705 3.258 1.00 0.00 C ATOM 53 OG SER A 6 19.740 -9.567 3.932 1.00 0.00 O ATOM 0 H SER A 6 22.473 -8.126 0.886 1.00 0.00 H new ATOM 0 HA SER A 6 21.274 -10.426 2.136 1.00 0.00 H new ATOM 0 HB2 SER A 6 21.476 -8.460 3.915 1.00 0.00 H new ATOM 0 HB3 SER A 6 20.140 -7.768 3.016 1.00 0.00 H new ATOM 0 HG SER A 6 19.419 -9.131 4.749 1.00 0.00 H new ATOM 59 N GLY A 7 19.319 -10.116 0.604 1.00 0.00 N ATOM 60 CA GLY A 7 18.335 -10.008 -0.457 1.00 0.00 C ATOM 61 C GLY A 7 18.887 -10.428 -1.805 1.00 0.00 C ATOM 62 O GLY A 7 19.661 -9.697 -2.423 1.00 0.00 O ATOM 0 H GLY A 7 19.286 -10.988 1.132 1.00 0.00 H new ATOM 0 HA2 GLY A 7 17.472 -10.627 -0.212 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.982 -8.979 -0.517 1.00 0.00 H new ATOM 66 N THR A 8 18.490 -11.612 -2.262 1.00 0.00 N ATOM 67 CA THR A 8 18.952 -12.130 -3.544 1.00 0.00 C ATOM 68 C THR A 8 18.453 -11.268 -4.697 1.00 0.00 C ATOM 69 O THR A 8 19.236 -10.817 -5.532 1.00 0.00 O ATOM 70 CB THR A 8 18.486 -13.582 -3.763 1.00 0.00 C ATOM 71 OG1 THR A 8 18.965 -14.416 -2.702 1.00 0.00 O ATOM 72 CG2 THR A 8 18.985 -14.114 -5.098 1.00 0.00 C ATOM 0 H THR A 8 17.850 -12.230 -1.763 1.00 0.00 H new ATOM 0 HA THR A 8 20.041 -12.105 -3.522 1.00 0.00 H new ATOM 0 HB THR A 8 17.396 -13.594 -3.769 1.00 0.00 H new ATOM 0 HG1 THR A 8 18.663 -15.337 -2.848 1.00 0.00 H new ATOM 0 HG21 THR A 8 18.644 -15.141 -5.231 1.00 0.00 H new ATOM 0 HG22 THR A 8 18.595 -13.494 -5.905 1.00 0.00 H new ATOM 0 HG23 THR A 8 20.075 -14.089 -5.115 1.00 0.00 H new ATOM 80 N GLY A 9 17.143 -11.042 -4.738 1.00 0.00 N ATOM 81 CA GLY A 9 16.562 -10.233 -5.794 1.00 0.00 C ATOM 82 C GLY A 9 15.506 -9.277 -5.278 1.00 0.00 C ATOM 83 O GLY A 9 15.365 -9.092 -4.070 1.00 0.00 O ATOM 0 H GLY A 9 16.474 -11.405 -4.059 1.00 0.00 H new ATOM 0 HA2 GLY A 9 17.351 -9.666 -6.288 1.00 0.00 H new ATOM 0 HA3 GLY A 9 16.120 -10.886 -6.546 1.00 0.00 H new ATOM 87 N GLU A 10 14.762 -8.668 -6.196 1.00 0.00 N ATOM 88 CA GLU A 10 13.714 -7.724 -5.826 1.00 0.00 C ATOM 89 C GLU A 10 12.367 -8.153 -6.399 1.00 0.00 C ATOM 90 O GLU A 10 12.298 -8.751 -7.473 1.00 0.00 O ATOM 91 CB GLU A 10 14.066 -6.319 -6.318 1.00 0.00 C ATOM 92 CG GLU A 10 15.382 -5.793 -5.771 1.00 0.00 C ATOM 93 CD GLU A 10 15.939 -4.646 -6.592 1.00 0.00 C ATOM 94 OE1 GLU A 10 15.141 -3.802 -7.050 1.00 0.00 O ATOM 95 OE2 GLU A 10 17.173 -4.593 -6.775 1.00 0.00 O ATOM 0 H GLU A 10 14.865 -8.811 -7.201 1.00 0.00 H new ATOM 0 HA GLU A 10 13.639 -7.712 -4.739 1.00 0.00 H new ATOM 0 HB2 GLU A 10 14.112 -6.326 -7.407 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.266 -5.634 -6.037 1.00 0.00 H new ATOM 0 HG2 GLU A 10 15.237 -5.462 -4.743 1.00 0.00 H new ATOM 0 HG3 GLU A 10 16.110 -6.604 -5.745 1.00 0.00 H new ATOM 102 N LYS A 11 11.297 -7.845 -5.674 1.00 0.00 N ATOM 103 CA LYS A 11 9.950 -8.198 -6.109 1.00 0.00 C ATOM 104 C LYS A 11 9.584 -7.463 -7.394 1.00 0.00 C ATOM 105 O LYS A 11 10.139 -6.413 -7.717 1.00 0.00 O ATOM 106 CB LYS A 11 8.935 -7.866 -5.012 1.00 0.00 C ATOM 107 CG LYS A 11 8.834 -8.932 -3.935 1.00 0.00 C ATOM 108 CD LYS A 11 8.042 -10.137 -4.415 1.00 0.00 C ATOM 109 CE LYS A 11 7.829 -11.146 -3.297 1.00 0.00 C ATOM 110 NZ LYS A 11 9.023 -12.014 -3.100 1.00 0.00 N ATOM 0 H LYS A 11 11.336 -7.352 -4.782 1.00 0.00 H new ATOM 0 HA LYS A 11 9.927 -9.270 -6.305 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.210 -6.918 -4.549 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.954 -7.726 -5.466 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.835 -9.248 -3.639 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.357 -8.512 -3.049 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.076 -9.809 -4.799 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.569 -10.614 -5.241 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.606 -10.619 -2.369 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.963 -11.766 -3.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.839 -12.688 -2.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.221 -12.536 -3.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.844 -11.425 -2.855 1.00 0.00 H new ATOM 124 N PRO A 12 8.626 -8.026 -8.146 1.00 0.00 N ATOM 125 CA PRO A 12 8.163 -7.440 -9.407 1.00 0.00 C ATOM 126 C PRO A 12 7.375 -6.152 -9.193 1.00 0.00 C ATOM 127 O PRO A 12 7.595 -5.156 -9.883 1.00 0.00 O ATOM 128 CB PRO A 12 7.260 -8.528 -9.994 1.00 0.00 C ATOM 129 CG PRO A 12 6.792 -9.308 -8.814 1.00 0.00 C ATOM 130 CD PRO A 12 7.921 -9.278 -7.823 1.00 0.00 C ATOM 0 HA PRO A 12 8.993 -7.161 -10.055 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.422 -8.095 -10.540 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.805 -9.160 -10.695 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.889 -8.869 -8.390 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.547 -10.332 -9.096 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.555 -9.279 -6.796 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.573 -10.145 -7.930 1.00 0.00 H new ATOM 138 N TYR A 13 6.457 -6.179 -8.234 1.00 0.00 N ATOM 139 CA TYR A 13 5.634 -5.014 -7.930 1.00 0.00 C ATOM 140 C TYR A 13 6.145 -4.296 -6.685 1.00 0.00 C ATOM 141 O TYR A 13 6.204 -4.877 -5.601 1.00 0.00 O ATOM 142 CB TYR A 13 4.176 -5.431 -7.730 1.00 0.00 C ATOM 143 CG TYR A 13 3.615 -6.242 -8.877 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.350 -5.652 -10.106 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.352 -7.598 -8.731 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.836 -6.388 -11.156 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.840 -8.343 -9.775 1.00 0.00 C ATOM 148 CZ TYR A 13 2.584 -7.734 -10.986 1.00 0.00 C ATOM 149 OH TYR A 13 2.074 -8.471 -12.030 1.00 0.00 O ATOM 0 H TYR A 13 6.264 -6.995 -7.653 1.00 0.00 H new ATOM 0 HA TYR A 13 5.696 -4.327 -8.774 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.096 -6.013 -6.812 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.566 -4.537 -7.596 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.549 -4.599 -10.243 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.551 -8.078 -7.784 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.633 -5.913 -12.104 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.641 -9.396 -9.644 1.00 0.00 H new ATOM 0 HH TYR A 13 1.955 -9.401 -11.746 1.00 0.00 H new ATOM 159 N ILE A 14 6.512 -3.030 -6.849 1.00 0.00 N ATOM 160 CA ILE A 14 7.016 -2.231 -5.739 1.00 0.00 C ATOM 161 C ILE A 14 6.661 -0.758 -5.915 1.00 0.00 C ATOM 162 O ILE A 14 7.130 -0.102 -6.845 1.00 0.00 O ATOM 163 CB ILE A 14 8.544 -2.365 -5.597 1.00 0.00 C ATOM 164 CG1 ILE A 14 8.917 -3.792 -5.190 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.071 -1.363 -4.580 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.390 -4.099 -5.344 1.00 0.00 C ATOM 0 H ILE A 14 6.470 -2.535 -7.740 1.00 0.00 H new ATOM 0 HA ILE A 14 6.540 -2.612 -4.835 1.00 0.00 H new ATOM 0 HB ILE A 14 9.004 -2.151 -6.561 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.627 -3.952 -4.151 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.343 -4.495 -5.793 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.152 -1.470 -4.491 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.832 -0.351 -4.908 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.607 -1.549 -3.612 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.581 -5.127 -5.037 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.681 -3.971 -6.387 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.970 -3.420 -4.719 1.00 0.00 H new ATOM 178 N CYS A 15 5.829 -0.245 -5.015 1.00 0.00 N ATOM 179 CA CYS A 15 5.411 1.151 -5.069 1.00 0.00 C ATOM 180 C CYS A 15 6.620 2.082 -5.074 1.00 0.00 C ATOM 181 O CYS A 15 7.678 1.744 -4.544 1.00 0.00 O ATOM 182 CB CYS A 15 4.505 1.480 -3.880 1.00 0.00 C ATOM 183 SG CYS A 15 3.342 2.848 -4.187 1.00 0.00 S ATOM 0 H CYS A 15 5.431 -0.775 -4.240 1.00 0.00 H new ATOM 0 HA CYS A 15 4.855 1.302 -5.994 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.938 0.589 -3.612 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.127 1.732 -3.022 1.00 0.00 H new ATOM 188 N ASN A 16 6.454 3.255 -5.676 1.00 0.00 N ATOM 189 CA ASN A 16 7.532 4.235 -5.750 1.00 0.00 C ATOM 190 C ASN A 16 7.251 5.423 -4.836 1.00 0.00 C ATOM 191 O ASN A 16 8.173 6.047 -4.313 1.00 0.00 O ATOM 192 CB ASN A 16 7.712 4.717 -7.191 1.00 0.00 C ATOM 193 CG ASN A 16 8.801 5.765 -7.318 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.569 6.949 -7.076 1.00 0.00 O ATOM 195 ND2 ASN A 16 9.997 5.332 -7.700 1.00 0.00 N ATOM 0 H ASN A 16 5.584 3.550 -6.119 1.00 0.00 H new ATOM 0 HA ASN A 16 8.451 3.753 -5.417 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.954 3.866 -7.828 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.770 5.129 -7.554 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.769 5.991 -7.803 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.144 4.341 -7.890 1.00 0.00 H new ATOM 202 N GLU A 17 5.970 5.729 -4.649 1.00 0.00 N ATOM 203 CA GLU A 17 5.568 6.843 -3.798 1.00 0.00 C ATOM 204 C GLU A 17 6.009 6.612 -2.355 1.00 0.00 C ATOM 205 O GLU A 17 6.693 7.446 -1.762 1.00 0.00 O ATOM 206 CB GLU A 17 4.052 7.035 -3.854 1.00 0.00 C ATOM 207 CG GLU A 17 3.551 7.530 -5.201 1.00 0.00 C ATOM 208 CD GLU A 17 3.656 9.036 -5.344 1.00 0.00 C ATOM 209 OE1 GLU A 17 3.248 9.752 -4.406 1.00 0.00 O ATOM 210 OE2 GLU A 17 4.146 9.498 -6.396 1.00 0.00 O ATOM 0 H GLU A 17 5.194 5.222 -5.075 1.00 0.00 H new ATOM 0 HA GLU A 17 6.055 7.745 -4.169 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.565 6.088 -3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.755 7.745 -3.082 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.124 7.052 -5.996 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.512 7.228 -5.332 1.00 0.00 H new ATOM 217 N CYS A 18 5.612 5.473 -1.796 1.00 0.00 N ATOM 218 CA CYS A 18 5.964 5.131 -0.424 1.00 0.00 C ATOM 219 C CYS A 18 7.161 4.185 -0.389 1.00 0.00 C ATOM 220 O CYS A 18 8.069 4.346 0.425 1.00 0.00 O ATOM 221 CB CYS A 18 4.771 4.488 0.286 1.00 0.00 C ATOM 222 SG CYS A 18 4.216 2.923 -0.463 1.00 0.00 S ATOM 0 H CYS A 18 5.046 4.771 -2.273 1.00 0.00 H new ATOM 0 HA CYS A 18 6.235 6.051 0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.036 4.306 1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.940 5.193 0.287 1.00 0.00 H new ATOM 227 N GLY A 19 7.154 3.197 -1.279 1.00 0.00 N ATOM 228 CA GLY A 19 8.243 2.240 -1.333 1.00 0.00 C ATOM 229 C GLY A 19 7.879 0.911 -0.701 1.00 0.00 C ATOM 230 O GLY A 19 8.619 0.388 0.133 1.00 0.00 O ATOM 0 H GLY A 19 6.414 3.043 -1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.529 2.078 -2.372 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.113 2.655 -0.824 1.00 0.00 H new ATOM 234 N LYS A 20 6.735 0.363 -1.097 1.00 0.00 N ATOM 235 CA LYS A 20 6.273 -0.913 -0.564 1.00 0.00 C ATOM 236 C LYS A 20 6.413 -2.020 -1.604 1.00 0.00 C ATOM 237 O LYS A 20 6.529 -1.750 -2.799 1.00 0.00 O ATOM 238 CB LYS A 20 4.815 -0.803 -0.114 1.00 0.00 C ATOM 239 CG LYS A 20 4.652 -0.249 1.292 1.00 0.00 C ATOM 240 CD LYS A 20 3.191 -0.207 1.709 1.00 0.00 C ATOM 241 CE LYS A 20 3.045 0.064 3.198 1.00 0.00 C ATOM 242 NZ LYS A 20 1.617 0.201 3.599 1.00 0.00 N ATOM 0 H LYS A 20 6.111 0.783 -1.786 1.00 0.00 H new ATOM 0 HA LYS A 20 6.894 -1.166 0.295 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.275 -0.163 -0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.353 -1.789 -0.163 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.214 -0.865 1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.074 0.755 1.340 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.672 0.568 1.144 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.713 -1.155 1.462 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.504 -0.748 3.762 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.584 0.976 3.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.560 0.385 4.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.185 0.992 3.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.108 -0.678 3.376 1.00 0.00 H new ATOM 256 N SER A 21 6.399 -3.266 -1.141 1.00 0.00 N ATOM 257 CA SER A 21 6.526 -4.414 -2.032 1.00 0.00 C ATOM 258 C SER A 21 5.248 -5.246 -2.032 1.00 0.00 C ATOM 259 O SER A 21 4.523 -5.293 -1.037 1.00 0.00 O ATOM 260 CB SER A 21 7.714 -5.282 -1.612 1.00 0.00 C ATOM 261 OG SER A 21 8.938 -4.715 -2.044 1.00 0.00 O ATOM 0 H SER A 21 6.301 -3.506 -0.155 1.00 0.00 H new ATOM 0 HA SER A 21 6.696 -4.042 -3.042 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.723 -5.391 -0.528 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.604 -6.282 -2.032 1.00 0.00 H new ATOM 0 HG SER A 21 9.681 -5.288 -1.762 1.00 0.00 H new ATOM 267 N PHE A 22 4.976 -5.902 -3.155 1.00 0.00 N ATOM 268 CA PHE A 22 3.785 -6.733 -3.286 1.00 0.00 C ATOM 269 C PHE A 22 4.026 -7.880 -4.263 1.00 0.00 C ATOM 270 O PHE A 22 5.074 -7.951 -4.906 1.00 0.00 O ATOM 271 CB PHE A 22 2.598 -5.889 -3.757 1.00 0.00 C ATOM 272 CG PHE A 22 2.402 -4.633 -2.957 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.657 -4.649 -1.789 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.962 -3.436 -3.374 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.474 -3.494 -1.052 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.783 -2.278 -2.641 1.00 0.00 C ATOM 277 CZ PHE A 22 2.039 -2.307 -1.478 1.00 0.00 C ATOM 0 H PHE A 22 5.564 -5.874 -3.988 1.00 0.00 H new ATOM 0 HA PHE A 22 3.558 -7.155 -2.307 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.743 -5.624 -4.804 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.690 -6.490 -3.703 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.214 -5.574 -1.451 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.545 -3.408 -4.283 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.890 -3.519 -0.144 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.224 -1.352 -2.977 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.899 -1.404 -0.903 1.00 0.00 H new ATOM 287 N ILE A 23 3.051 -8.776 -4.367 1.00 0.00 N ATOM 288 CA ILE A 23 3.156 -9.919 -5.264 1.00 0.00 C ATOM 289 C ILE A 23 2.113 -9.846 -6.374 1.00 0.00 C ATOM 290 O ILE A 23 2.419 -10.075 -7.543 1.00 0.00 O ATOM 291 CB ILE A 23 2.990 -11.249 -4.505 1.00 0.00 C ATOM 292 CG1 ILE A 23 4.070 -11.387 -3.430 1.00 0.00 C ATOM 293 CG2 ILE A 23 3.044 -12.422 -5.472 1.00 0.00 C ATOM 294 CD1 ILE A 23 3.822 -12.526 -2.467 1.00 0.00 C ATOM 0 H ILE A 23 2.179 -8.732 -3.840 1.00 0.00 H new ATOM 0 HA ILE A 23 4.153 -9.883 -5.703 1.00 0.00 H new ATOM 0 HB ILE A 23 2.016 -11.251 -4.016 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.036 -11.535 -3.914 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.134 -10.455 -2.869 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.925 -13.354 -4.920 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.241 -12.328 -6.203 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.005 -12.425 -5.987 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.627 -12.564 -1.733 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.872 -12.370 -1.956 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.788 -13.467 -3.017 1.00 0.00 H new ATOM 306 N GLN A 24 0.879 -9.523 -5.998 1.00 0.00 N ATOM 307 CA GLN A 24 -0.210 -9.419 -6.962 1.00 0.00 C ATOM 308 C GLN A 24 -0.292 -8.010 -7.539 1.00 0.00 C ATOM 309 O GLN A 24 -0.250 -7.022 -6.805 1.00 0.00 O ATOM 310 CB GLN A 24 -1.539 -9.791 -6.303 1.00 0.00 C ATOM 311 CG GLN A 24 -1.804 -11.287 -6.270 1.00 0.00 C ATOM 312 CD GLN A 24 -0.843 -12.030 -5.362 1.00 0.00 C ATOM 313 OE1 GLN A 24 -0.577 -11.602 -4.239 1.00 0.00 O ATOM 314 NE2 GLN A 24 -0.318 -13.149 -5.846 1.00 0.00 N ATOM 0 H GLN A 24 0.609 -9.329 -5.034 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.009 -10.115 -7.777 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.550 -9.406 -5.283 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.351 -9.298 -6.838 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.826 -11.464 -5.934 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.727 -11.688 -7.281 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.568 -13.466 -6.783 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.335 -13.692 -5.281 1.00 0.00 H new ATOM 323 N LYS A 25 -0.408 -7.923 -8.860 1.00 0.00 N ATOM 324 CA LYS A 25 -0.497 -6.635 -9.538 1.00 0.00 C ATOM 325 C LYS A 25 -1.693 -5.835 -9.031 1.00 0.00 C ATOM 326 O LYS A 25 -1.637 -4.608 -8.941 1.00 0.00 O ATOM 327 CB LYS A 25 -0.610 -6.838 -11.050 1.00 0.00 C ATOM 328 CG LYS A 25 -0.380 -5.570 -11.853 1.00 0.00 C ATOM 329 CD LYS A 25 -1.115 -5.610 -13.182 1.00 0.00 C ATOM 330 CE LYS A 25 -0.388 -6.479 -14.196 1.00 0.00 C ATOM 331 NZ LYS A 25 -1.310 -7.001 -15.243 1.00 0.00 N ATOM 0 H LYS A 25 -0.443 -8.730 -9.483 1.00 0.00 H new ATOM 0 HA LYS A 25 0.412 -6.074 -9.320 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.113 -7.592 -11.362 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.600 -7.231 -11.282 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.715 -4.708 -11.277 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.687 -5.439 -12.030 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.124 -5.994 -13.029 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.215 -4.598 -13.574 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.406 -5.900 -14.668 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.089 -7.314 -13.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.776 -7.588 -15.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.053 -7.575 -14.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.746 -6.205 -15.750 1.00 0.00 H new ATOM 345 N SER A 26 -2.771 -6.537 -8.699 1.00 0.00 N ATOM 346 CA SER A 26 -3.981 -5.891 -8.203 1.00 0.00 C ATOM 347 C SER A 26 -3.756 -5.313 -6.809 1.00 0.00 C ATOM 348 O SER A 26 -4.221 -4.216 -6.497 1.00 0.00 O ATOM 349 CB SER A 26 -5.141 -6.888 -8.173 1.00 0.00 C ATOM 350 OG SER A 26 -5.466 -7.332 -9.479 1.00 0.00 O ATOM 0 H SER A 26 -2.832 -7.553 -8.764 1.00 0.00 H new ATOM 0 HA SER A 26 -4.231 -5.074 -8.880 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.874 -7.742 -7.551 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.014 -6.421 -7.716 1.00 0.00 H new ATOM 0 HG SER A 26 -6.209 -7.969 -9.432 1.00 0.00 H new ATOM 356 N HIS A 27 -3.038 -6.058 -5.975 1.00 0.00 N ATOM 357 CA HIS A 27 -2.750 -5.621 -4.614 1.00 0.00 C ATOM 358 C HIS A 27 -2.080 -4.250 -4.614 1.00 0.00 C ATOM 359 O HIS A 27 -2.446 -3.368 -3.836 1.00 0.00 O ATOM 360 CB HIS A 27 -1.854 -6.639 -3.907 1.00 0.00 C ATOM 361 CG HIS A 27 -2.607 -7.789 -3.314 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.140 -8.524 -2.245 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.803 -8.330 -3.645 1.00 0.00 C ATOM 364 CE1 HIS A 27 -3.014 -9.467 -1.945 1.00 0.00 C ATOM 365 NE2 HIS A 27 -4.033 -9.371 -2.780 1.00 0.00 N ATOM 0 H HIS A 27 -2.645 -6.967 -6.218 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.695 -5.545 -4.076 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.122 -7.022 -4.618 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.297 -6.134 -3.118 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.455 -8.003 -4.442 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.913 -10.193 -1.152 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.857 -9.972 -2.782 1.00 0.00 H new ATOM 373 N LEU A 28 -1.097 -4.078 -5.491 1.00 0.00 N ATOM 374 CA LEU A 28 -0.375 -2.814 -5.593 1.00 0.00 C ATOM 375 C LEU A 28 -1.233 -1.750 -6.269 1.00 0.00 C ATOM 376 O LEU A 28 -1.439 -0.666 -5.724 1.00 0.00 O ATOM 377 CB LEU A 28 0.926 -3.009 -6.373 1.00 0.00 C ATOM 378 CG LEU A 28 1.588 -1.736 -6.903 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.512 -1.138 -5.853 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.353 -2.026 -8.185 1.00 0.00 C ATOM 0 H LEU A 28 -0.782 -4.797 -6.142 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.139 -2.476 -4.584 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.639 -3.524 -5.729 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.725 -3.669 -7.217 1.00 0.00 H new ATOM 0 HG LEU A 28 0.807 -1.010 -7.126 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.974 -0.233 -6.248 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.937 -0.892 -4.960 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.288 -1.860 -5.598 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.817 -1.109 -8.547 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.125 -2.770 -7.988 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.666 -2.408 -8.940 1.00 0.00 H new ATOM 392 N ASN A 29 -1.733 -2.067 -7.458 1.00 0.00 N ATOM 393 CA ASN A 29 -2.570 -1.139 -8.208 1.00 0.00 C ATOM 394 C ASN A 29 -3.635 -0.518 -7.309 1.00 0.00 C ATOM 395 O ASN A 29 -3.940 0.670 -7.420 1.00 0.00 O ATOM 396 CB ASN A 29 -3.236 -1.855 -9.385 1.00 0.00 C ATOM 397 CG ASN A 29 -4.372 -1.050 -9.985 1.00 0.00 C ATOM 398 OD1 ASN A 29 -5.434 -0.907 -9.378 1.00 0.00 O ATOM 399 ND2 ASN A 29 -4.154 -0.520 -11.182 1.00 0.00 N ATOM 0 H ASN A 29 -1.573 -2.960 -7.923 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.932 -0.342 -8.590 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.490 -2.054 -10.154 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.616 -2.821 -9.051 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.882 0.032 -11.636 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.258 -0.664 -11.648 1.00 0.00 H new ATOM 406 N ARG A 30 -4.196 -1.330 -6.418 1.00 0.00 N ATOM 407 CA ARG A 30 -5.226 -0.861 -5.500 1.00 0.00 C ATOM 408 C ARG A 30 -4.609 -0.081 -4.342 1.00 0.00 C ATOM 409 O ARG A 30 -5.223 0.841 -3.804 1.00 0.00 O ATOM 410 CB ARG A 30 -6.034 -2.042 -4.959 1.00 0.00 C ATOM 411 CG ARG A 30 -6.540 -1.836 -3.541 1.00 0.00 C ATOM 412 CD ARG A 30 -5.544 -2.349 -2.514 1.00 0.00 C ATOM 413 NE ARG A 30 -5.779 -1.778 -1.190 1.00 0.00 N ATOM 414 CZ ARG A 30 -5.362 -2.341 -0.062 1.00 0.00 C ATOM 415 NH1 ARG A 30 -4.693 -3.485 -0.096 1.00 0.00 N ATOM 416 NH2 ARG A 30 -5.615 -1.760 1.104 1.00 0.00 N ATOM 0 H ARG A 30 -3.954 -2.315 -6.313 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.891 -0.196 -6.050 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.885 -2.221 -5.617 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.415 -2.939 -4.988 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.726 -0.776 -3.371 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.492 -2.351 -3.415 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.610 -3.436 -2.457 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.532 -2.107 -2.838 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.292 -0.898 -1.129 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.497 -3.935 -0.990 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.374 -3.915 0.772 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.130 -0.880 1.134 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.294 -2.193 1.970 1.00 0.00 H new ATOM 430 N HIS A 31 -3.392 -0.457 -3.964 1.00 0.00 N ATOM 431 CA HIS A 31 -2.691 0.207 -2.871 1.00 0.00 C ATOM 432 C HIS A 31 -2.286 1.623 -3.266 1.00 0.00 C ATOM 433 O HIS A 31 -2.421 2.560 -2.479 1.00 0.00 O ATOM 434 CB HIS A 31 -1.454 -0.597 -2.467 1.00 0.00 C ATOM 435 CG HIS A 31 -0.381 0.234 -1.834 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.339 0.507 -0.483 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.695 0.853 -2.375 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.716 1.258 -0.220 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.360 1.482 -1.352 1.00 0.00 N ATOM 0 H HIS A 31 -2.870 -1.218 -4.398 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.370 0.267 -2.020 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.752 -1.382 -1.772 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.047 -1.090 -3.350 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.017 0.180 0.206 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.977 0.852 -3.417 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.003 1.626 0.754 1.00 0.00 H new ATOM 447 N ARG A 32 -1.787 1.771 -4.489 1.00 0.00 N ATOM 448 CA ARG A 32 -1.360 3.073 -4.988 1.00 0.00 C ATOM 449 C ARG A 32 -2.523 4.062 -4.992 1.00 0.00 C ATOM 450 O ARG A 32 -2.328 5.263 -5.177 1.00 0.00 O ATOM 451 CB ARG A 32 -0.786 2.939 -6.399 1.00 0.00 C ATOM 452 CG ARG A 32 0.575 2.263 -6.441 1.00 0.00 C ATOM 453 CD ARG A 32 1.257 2.466 -7.785 1.00 0.00 C ATOM 454 NE ARG A 32 1.674 3.852 -7.983 1.00 0.00 N ATOM 455 CZ ARG A 32 2.260 4.291 -9.091 1.00 0.00 C ATOM 456 NH1 ARG A 32 2.496 3.458 -10.095 1.00 0.00 N ATOM 457 NH2 ARG A 32 2.611 5.567 -9.197 1.00 0.00 N ATOM 0 H ARG A 32 -1.668 1.005 -5.153 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.585 3.453 -4.322 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.484 2.370 -7.014 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.704 3.930 -6.844 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.206 2.663 -5.648 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.459 1.197 -6.248 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.127 1.813 -7.853 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.576 2.174 -8.585 1.00 0.00 H new ATOM 0 HE ARG A 32 1.506 4.519 -7.229 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.227 2.477 -10.018 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.946 3.798 -10.945 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.431 6.211 -8.427 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.061 5.903 -10.048 1.00 0.00 H new ATOM 471 N ARG A 33 -3.731 3.547 -4.789 1.00 0.00 N ATOM 472 CA ARG A 33 -4.925 4.384 -4.771 1.00 0.00 C ATOM 473 C ARG A 33 -4.764 5.540 -3.788 1.00 0.00 C ATOM 474 O ARG A 33 -5.391 6.589 -3.940 1.00 0.00 O ATOM 475 CB ARG A 33 -6.153 3.550 -4.399 1.00 0.00 C ATOM 476 CG ARG A 33 -6.314 3.338 -2.902 1.00 0.00 C ATOM 477 CD ARG A 33 -7.712 2.850 -2.557 1.00 0.00 C ATOM 478 NE ARG A 33 -8.625 3.955 -2.279 1.00 0.00 N ATOM 479 CZ ARG A 33 -9.931 3.801 -2.094 1.00 0.00 C ATOM 480 NH1 ARG A 33 -10.475 2.593 -2.157 1.00 0.00 N ATOM 481 NH2 ARG A 33 -10.697 4.856 -1.846 1.00 0.00 N ATOM 0 H ARG A 33 -3.909 2.555 -4.635 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.064 4.797 -5.770 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.046 4.041 -4.786 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.085 2.579 -4.890 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.578 2.613 -2.555 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.113 4.272 -2.377 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.103 2.256 -3.383 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.663 2.194 -1.688 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.238 4.897 -2.224 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.890 1.780 -2.348 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.478 2.477 -2.015 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.283 5.787 -1.797 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.700 4.736 -1.704 1.00 0.00 H new ATOM 495 N ILE A 34 -3.922 5.339 -2.780 1.00 0.00 N ATOM 496 CA ILE A 34 -3.679 6.364 -1.772 1.00 0.00 C ATOM 497 C ILE A 34 -2.837 7.502 -2.338 1.00 0.00 C ATOM 498 O ILE A 34 -3.022 8.665 -1.978 1.00 0.00 O ATOM 499 CB ILE A 34 -2.970 5.782 -0.536 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.518 5.434 -0.870 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.712 4.553 -0.030 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.808 4.681 0.234 1.00 0.00 C ATOM 0 H ILE A 34 -3.397 4.476 -2.639 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.654 6.750 -1.473 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.971 6.534 0.253 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.497 4.834 -1.780 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.972 6.353 -1.081 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.199 4.152 0.844 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.731 4.829 0.242 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.739 3.796 -0.814 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.216 4.468 -0.072 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.798 5.287 1.140 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.331 3.745 0.430 1.00 0.00 H new ATOM 514 N HIS A 35 -1.911 7.160 -3.229 1.00 0.00 N ATOM 515 CA HIS A 35 -1.040 8.153 -3.847 1.00 0.00 C ATOM 516 C HIS A 35 -1.705 8.769 -5.075 1.00 0.00 C ATOM 517 O HIS A 35 -1.867 9.987 -5.162 1.00 0.00 O ATOM 518 CB HIS A 35 0.294 7.519 -4.240 1.00 0.00 C ATOM 519 CG HIS A 35 0.876 6.640 -3.176 1.00 0.00 C ATOM 520 ND1 HIS A 35 1.244 7.107 -1.932 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.151 5.314 -3.175 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.722 6.107 -1.212 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.675 5.008 -1.943 1.00 0.00 N ATOM 0 H HIS A 35 -1.745 6.203 -3.539 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.857 8.943 -3.119 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.155 6.933 -5.148 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.007 8.309 -4.477 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.160 8.073 -1.617 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.989 4.625 -3.991 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.089 6.177 -0.199 1.00 0.00 H new ATOM 531 N THR A 36 -2.088 7.919 -6.023 1.00 0.00 N ATOM 532 CA THR A 36 -2.733 8.380 -7.246 1.00 0.00 C ATOM 533 C THR A 36 -3.935 9.265 -6.935 1.00 0.00 C ATOM 534 O THR A 36 -4.780 8.914 -6.112 1.00 0.00 O ATOM 535 CB THR A 36 -3.194 7.196 -8.118 1.00 0.00 C ATOM 536 OG1 THR A 36 -4.165 6.416 -7.411 1.00 0.00 O ATOM 537 CG2 THR A 36 -2.014 6.318 -8.505 1.00 0.00 C ATOM 0 H THR A 36 -1.963 6.908 -5.967 1.00 0.00 H new ATOM 0 HA THR A 36 -1.991 8.960 -7.795 1.00 0.00 H new ATOM 0 HB THR A 36 -3.643 7.596 -9.028 1.00 0.00 H new ATOM 0 HG1 THR A 36 -4.549 6.951 -6.685 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.364 5.489 -9.120 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.291 6.908 -9.068 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.541 5.927 -7.604 1.00 0.00 H new ATOM 545 N GLY A 37 -4.005 10.415 -7.598 1.00 0.00 N ATOM 546 CA GLY A 37 -5.108 11.332 -7.378 1.00 0.00 C ATOM 547 C GLY A 37 -4.673 12.603 -6.676 1.00 0.00 C ATOM 548 O GLY A 37 -5.015 13.704 -7.105 1.00 0.00 O ATOM 0 H GLY A 37 -3.318 10.728 -8.284 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.562 11.587 -8.336 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.876 10.837 -6.783 1.00 0.00 H new ATOM 552 N GLU A 38 -3.919 12.450 -5.592 1.00 0.00 N ATOM 553 CA GLU A 38 -3.440 13.596 -4.827 1.00 0.00 C ATOM 554 C GLU A 38 -2.193 14.196 -5.470 1.00 0.00 C ATOM 555 O GLU A 38 -1.463 13.515 -6.190 1.00 0.00 O ATOM 556 CB GLU A 38 -3.136 13.183 -3.385 1.00 0.00 C ATOM 557 CG GLU A 38 -3.065 14.355 -2.420 1.00 0.00 C ATOM 558 CD GLU A 38 -2.385 13.993 -1.113 1.00 0.00 C ATOM 559 OE1 GLU A 38 -1.146 14.130 -1.031 1.00 0.00 O ATOM 560 OE2 GLU A 38 -3.092 13.573 -0.174 1.00 0.00 O ATOM 0 H GLU A 38 -3.627 11.545 -5.224 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.225 14.352 -4.823 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.904 12.489 -3.045 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.188 12.646 -3.362 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.525 15.177 -2.891 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.074 14.713 -2.214 1.00 0.00 H new ATOM 567 N LYS A 39 -1.956 15.476 -5.204 1.00 0.00 N ATOM 568 CA LYS A 39 -0.797 16.170 -5.754 1.00 0.00 C ATOM 569 C LYS A 39 0.453 15.301 -5.660 1.00 0.00 C ATOM 570 O LYS A 39 0.637 14.537 -4.712 1.00 0.00 O ATOM 571 CB LYS A 39 -0.571 17.491 -5.016 1.00 0.00 C ATOM 572 CG LYS A 39 -1.340 18.659 -5.609 1.00 0.00 C ATOM 573 CD LYS A 39 -2.814 18.597 -5.243 1.00 0.00 C ATOM 574 CE LYS A 39 -3.610 17.802 -6.267 1.00 0.00 C ATOM 575 NZ LYS A 39 -3.940 18.618 -7.468 1.00 0.00 N ATOM 0 H LYS A 39 -2.551 16.054 -4.611 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.994 16.378 -6.806 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -0.861 17.369 -3.972 1.00 0.00 H new ATOM 0 HB3 LYS A 39 0.493 17.725 -5.026 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -0.914 19.596 -5.251 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -1.233 18.654 -6.694 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -2.927 18.141 -4.259 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.216 19.608 -5.174 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.038 16.925 -6.570 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.531 17.440 -5.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.482 18.041 -8.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.507 19.442 -7.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.061 18.942 -7.919 1.00 0.00 H new ATOM 589 N PRO A 40 1.334 15.420 -6.664 1.00 0.00 N ATOM 590 CA PRO A 40 2.583 14.655 -6.716 1.00 0.00 C ATOM 591 C PRO A 40 3.583 15.104 -5.655 1.00 0.00 C ATOM 592 O PRO A 40 3.417 16.156 -5.038 1.00 0.00 O ATOM 593 CB PRO A 40 3.123 14.950 -8.117 1.00 0.00 C ATOM 594 CG PRO A 40 2.533 16.269 -8.480 1.00 0.00 C ATOM 595 CD PRO A 40 1.179 16.311 -7.826 1.00 0.00 C ATOM 0 HA PRO A 40 2.419 13.595 -6.522 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.212 14.989 -8.121 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.829 14.176 -8.826 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.161 17.088 -8.129 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.447 16.374 -9.562 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.910 17.323 -7.523 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.396 15.961 -8.499 1.00 0.00 H new ATOM 603 N SER A 41 4.621 14.300 -5.448 1.00 0.00 N ATOM 604 CA SER A 41 5.645 14.614 -4.459 1.00 0.00 C ATOM 605 C SER A 41 6.975 13.965 -4.830 1.00 0.00 C ATOM 606 O SER A 41 7.074 12.743 -4.939 1.00 0.00 O ATOM 607 CB SER A 41 5.206 14.144 -3.071 1.00 0.00 C ATOM 608 OG SER A 41 4.068 14.862 -2.627 1.00 0.00 O ATOM 0 H SER A 41 4.775 13.427 -5.952 1.00 0.00 H new ATOM 0 HA SER A 41 5.779 15.696 -4.443 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.980 13.078 -3.099 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.024 14.278 -2.363 1.00 0.00 H new ATOM 0 HG SER A 41 3.789 15.494 -3.322 1.00 0.00 H new ATOM 614 N GLY A 42 7.997 14.793 -5.024 1.00 0.00 N ATOM 615 CA GLY A 42 9.308 14.283 -5.381 1.00 0.00 C ATOM 616 C GLY A 42 10.186 15.339 -6.025 1.00 0.00 C ATOM 617 O GLY A 42 9.712 16.208 -6.757 1.00 0.00 O ATOM 0 H GLY A 42 7.940 15.808 -4.940 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.801 13.900 -4.487 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.193 13.443 -6.066 1.00 0.00 H new ATOM 621 N PRO A 43 11.497 15.272 -5.750 1.00 0.00 N ATOM 622 CA PRO A 43 12.469 16.223 -6.296 1.00 0.00 C ATOM 623 C PRO A 43 12.675 16.044 -7.796 1.00 0.00 C ATOM 624 O PRO A 43 12.270 15.034 -8.372 1.00 0.00 O ATOM 625 CB PRO A 43 13.756 15.890 -5.537 1.00 0.00 C ATOM 626 CG PRO A 43 13.600 14.464 -5.134 1.00 0.00 C ATOM 627 CD PRO A 43 12.130 14.263 -4.885 1.00 0.00 C ATOM 0 HA PRO A 43 12.141 17.255 -6.175 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.634 16.030 -6.167 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.881 16.536 -4.668 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.958 13.796 -5.917 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.181 14.246 -4.238 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.812 13.254 -5.146 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.875 14.416 -3.836 1.00 0.00 H new ATOM 635 N SER A 44 13.307 17.031 -8.424 1.00 0.00 N ATOM 636 CA SER A 44 13.564 16.983 -9.859 1.00 0.00 C ATOM 637 C SER A 44 14.692 16.007 -10.177 1.00 0.00 C ATOM 638 O SER A 44 15.432 15.586 -9.289 1.00 0.00 O ATOM 639 CB SER A 44 13.918 18.377 -10.381 1.00 0.00 C ATOM 640 OG SER A 44 12.750 19.145 -10.616 1.00 0.00 O ATOM 0 H SER A 44 13.650 17.873 -7.962 1.00 0.00 H new ATOM 0 HA SER A 44 12.657 16.636 -10.354 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.554 18.889 -9.659 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.491 18.289 -11.304 1.00 0.00 H new ATOM 0 HG SER A 44 13.003 20.032 -10.947 1.00 0.00 H new ATOM 646 N SER A 45 14.816 15.651 -11.452 1.00 0.00 N ATOM 647 CA SER A 45 15.851 14.721 -11.888 1.00 0.00 C ATOM 648 C SER A 45 16.878 15.426 -12.768 1.00 0.00 C ATOM 649 O SER A 45 16.697 16.581 -13.150 1.00 0.00 O ATOM 650 CB SER A 45 15.226 13.551 -12.652 1.00 0.00 C ATOM 651 OG SER A 45 14.415 12.761 -11.799 1.00 0.00 O ATOM 0 H SER A 45 14.213 15.992 -12.200 1.00 0.00 H new ATOM 0 HA SER A 45 16.358 14.338 -11.002 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.627 13.931 -13.479 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.013 12.934 -13.086 1.00 0.00 H new ATOM 0 HG SER A 45 14.026 12.021 -12.311 1.00 0.00 H new ATOM 657 N GLY A 46 17.959 14.720 -13.087 1.00 0.00 N ATOM 658 CA GLY A 46 19.001 15.293 -13.919 1.00 0.00 C ATOM 659 C GLY A 46 19.159 14.560 -15.236 1.00 0.00 C ATOM 660 O GLY A 46 18.811 15.117 -16.277 1.00 0.00 O ATOM 0 H GLY A 46 18.131 13.761 -12.784 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.771 16.340 -14.115 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.947 15.270 -13.378 1.00 0.00 H new TER 664 GLY A 46 HETATM 665 ZN ZN A 201 2.456 3.155 -1.990 1.00 0.00 ZN