USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 314 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 Set 1.1: A 24 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -135:sc= 0.00409 (180deg=0) USER MOD Single : A 2 SER OG : rot 8:sc= 0.254 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 150:sc= -1.15! (180deg=-2.07!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -64:sc= 0.532 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.17 K(o=-1.2,f=-0.24) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 169:sc= 0.00279 (180deg=0.000879) USER MOD Single : A 41 SER OG : rot 180:sc= 0 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 6.929 15.789 26.840 1.00 0.00 N ATOM 2 CA GLY A 1 6.527 14.940 25.733 1.00 0.00 C ATOM 3 C GLY A 1 7.424 15.103 24.522 1.00 0.00 C ATOM 4 O GLY A 1 8.641 15.234 24.656 1.00 0.00 O ATOM 0 H1 GLY A 1 6.914 15.239 27.723 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.891 16.147 26.672 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.271 16.590 26.920 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.541 13.898 26.054 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.499 15.174 25.454 1.00 0.00 H new ATOM 8 N SER A 2 6.823 15.093 23.337 1.00 0.00 N ATOM 9 CA SER A 2 7.576 15.235 22.097 1.00 0.00 C ATOM 10 C SER A 2 6.733 15.918 21.024 1.00 0.00 C ATOM 11 O SER A 2 5.509 15.787 21.005 1.00 0.00 O ATOM 12 CB SER A 2 8.044 13.866 21.599 1.00 0.00 C ATOM 13 OG SER A 2 9.118 13.378 22.383 1.00 0.00 O ATOM 0 H SER A 2 5.816 14.988 23.209 1.00 0.00 H new ATOM 0 HA SER A 2 8.448 15.857 22.300 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.214 13.160 21.634 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.355 13.941 20.557 1.00 0.00 H new ATOM 0 HG SER A 2 9.248 13.962 23.159 1.00 0.00 H new ATOM 19 N SER A 3 7.397 16.647 20.133 1.00 0.00 N ATOM 20 CA SER A 3 6.710 17.354 19.059 1.00 0.00 C ATOM 21 C SER A 3 7.705 17.865 18.021 1.00 0.00 C ATOM 22 O SER A 3 8.674 18.545 18.355 1.00 0.00 O ATOM 23 CB SER A 3 5.901 18.523 19.625 1.00 0.00 C ATOM 24 OG SER A 3 5.309 19.283 18.587 1.00 0.00 O ATOM 0 H SER A 3 8.410 16.763 20.134 1.00 0.00 H new ATOM 0 HA SER A 3 6.031 16.653 18.572 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.125 18.144 20.290 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.550 19.162 20.223 1.00 0.00 H new ATOM 0 HG SER A 3 4.796 20.023 18.975 1.00 0.00 H new ATOM 30 N GLY A 4 7.457 17.531 16.758 1.00 0.00 N ATOM 31 CA GLY A 4 8.338 17.963 15.689 1.00 0.00 C ATOM 32 C GLY A 4 7.664 17.932 14.333 1.00 0.00 C ATOM 33 O GLY A 4 6.467 17.660 14.233 1.00 0.00 O ATOM 0 H GLY A 4 6.661 16.969 16.456 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.685 18.975 15.895 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.219 17.322 15.668 1.00 0.00 H new ATOM 37 N SER A 5 8.432 18.212 13.285 1.00 0.00 N ATOM 38 CA SER A 5 7.900 18.220 11.927 1.00 0.00 C ATOM 39 C SER A 5 8.289 16.946 11.183 1.00 0.00 C ATOM 40 O SER A 5 9.378 16.407 11.381 1.00 0.00 O ATOM 41 CB SER A 5 8.409 19.445 11.165 1.00 0.00 C ATOM 42 OG SER A 5 7.485 19.844 10.167 1.00 0.00 O ATOM 0 H SER A 5 9.425 18.436 13.350 1.00 0.00 H new ATOM 0 HA SER A 5 6.813 18.265 11.989 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.575 20.267 11.861 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.371 19.218 10.705 1.00 0.00 H new ATOM 0 HG SER A 5 7.832 20.630 9.695 1.00 0.00 H new ATOM 48 N SER A 6 7.391 16.471 10.326 1.00 0.00 N ATOM 49 CA SER A 6 7.638 15.258 9.555 1.00 0.00 C ATOM 50 C SER A 6 8.541 15.549 8.360 1.00 0.00 C ATOM 51 O SER A 6 9.572 14.904 8.176 1.00 0.00 O ATOM 52 CB SER A 6 6.316 14.656 9.075 1.00 0.00 C ATOM 53 OG SER A 6 5.438 14.421 10.162 1.00 0.00 O ATOM 0 H SER A 6 6.486 16.907 10.148 1.00 0.00 H new ATOM 0 HA SER A 6 8.142 14.541 10.203 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.844 15.331 8.361 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.508 13.720 8.550 1.00 0.00 H new ATOM 0 HG SER A 6 4.600 14.038 9.829 1.00 0.00 H new ATOM 59 N GLY A 7 8.144 16.526 7.550 1.00 0.00 N ATOM 60 CA GLY A 7 8.928 16.885 6.383 1.00 0.00 C ATOM 61 C GLY A 7 8.078 17.032 5.136 1.00 0.00 C ATOM 62 O GLY A 7 6.868 16.804 5.170 1.00 0.00 O ATOM 0 H GLY A 7 7.294 17.075 7.681 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.451 17.822 6.575 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.689 16.124 6.212 1.00 0.00 H new ATOM 66 N THR A 8 8.710 17.415 4.032 1.00 0.00 N ATOM 67 CA THR A 8 8.004 17.595 2.769 1.00 0.00 C ATOM 68 C THR A 8 8.762 16.945 1.618 1.00 0.00 C ATOM 69 O THR A 8 9.885 17.336 1.301 1.00 0.00 O ATOM 70 CB THR A 8 7.792 19.087 2.452 1.00 0.00 C ATOM 71 OG1 THR A 8 7.075 19.229 1.220 1.00 0.00 O ATOM 72 CG2 THR A 8 9.125 19.814 2.355 1.00 0.00 C ATOM 0 H THR A 8 9.711 17.607 3.986 1.00 0.00 H new ATOM 0 HA THR A 8 7.033 17.113 2.878 1.00 0.00 H new ATOM 0 HB THR A 8 7.213 19.529 3.262 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.943 20.181 1.026 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.950 20.866 2.130 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.656 19.729 3.303 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.725 19.369 1.562 1.00 0.00 H new ATOM 80 N GLY A 9 8.141 15.948 0.994 1.00 0.00 N ATOM 81 CA GLY A 9 8.772 15.260 -0.117 1.00 0.00 C ATOM 82 C GLY A 9 7.774 14.517 -0.982 1.00 0.00 C ATOM 83 O GLY A 9 6.585 14.470 -0.667 1.00 0.00 O ATOM 0 H GLY A 9 7.212 15.605 1.238 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.311 15.983 -0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.510 14.556 0.268 1.00 0.00 H new ATOM 87 N GLU A 10 8.257 13.935 -2.075 1.00 0.00 N ATOM 88 CA GLU A 10 7.397 13.193 -2.989 1.00 0.00 C ATOM 89 C GLU A 10 6.921 11.890 -2.351 1.00 0.00 C ATOM 90 O GLU A 10 7.708 10.967 -2.137 1.00 0.00 O ATOM 91 CB GLU A 10 8.138 12.894 -4.294 1.00 0.00 C ATOM 92 CG GLU A 10 8.867 14.097 -4.868 1.00 0.00 C ATOM 93 CD GLU A 10 7.989 14.932 -5.779 1.00 0.00 C ATOM 94 OE1 GLU A 10 7.114 14.350 -6.454 1.00 0.00 O ATOM 95 OE2 GLU A 10 8.176 16.166 -5.818 1.00 0.00 O ATOM 0 H GLU A 10 9.239 13.963 -2.349 1.00 0.00 H new ATOM 0 HA GLU A 10 6.526 13.810 -3.208 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.857 12.094 -4.119 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.424 12.526 -5.031 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.232 14.720 -4.051 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.740 13.756 -5.424 1.00 0.00 H new ATOM 102 N LYS A 11 5.629 11.823 -2.050 1.00 0.00 N ATOM 103 CA LYS A 11 5.047 10.635 -1.438 1.00 0.00 C ATOM 104 C LYS A 11 3.881 10.111 -2.269 1.00 0.00 C ATOM 105 O LYS A 11 2.825 9.754 -1.746 1.00 0.00 O ATOM 106 CB LYS A 11 4.573 10.948 -0.016 1.00 0.00 C ATOM 107 CG LYS A 11 4.080 12.374 0.160 1.00 0.00 C ATOM 108 CD LYS A 11 2.652 12.536 -0.335 1.00 0.00 C ATOM 109 CE LYS A 11 2.400 13.940 -0.861 1.00 0.00 C ATOM 110 NZ LYS A 11 2.139 14.907 0.241 1.00 0.00 N ATOM 0 H LYS A 11 4.965 12.578 -2.220 1.00 0.00 H new ATOM 0 HA LYS A 11 5.817 9.864 -1.397 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.771 10.260 0.251 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.393 10.767 0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.135 12.651 1.213 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.734 13.056 -0.384 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.455 11.810 -1.124 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.958 12.321 0.477 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.263 14.272 -1.438 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.548 13.926 -1.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.972 15.852 -0.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.300 14.605 0.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.962 14.940 0.876 1.00 0.00 H new ATOM 124 N PRO A 12 4.074 10.060 -3.596 1.00 0.00 N ATOM 125 CA PRO A 12 3.050 9.578 -4.527 1.00 0.00 C ATOM 126 C PRO A 12 2.816 8.076 -4.405 1.00 0.00 C ATOM 127 O PRO A 12 1.817 7.552 -4.899 1.00 0.00 O ATOM 128 CB PRO A 12 3.632 9.919 -5.901 1.00 0.00 C ATOM 129 CG PRO A 12 5.106 9.961 -5.689 1.00 0.00 C ATOM 130 CD PRO A 12 5.308 10.469 -4.288 1.00 0.00 C ATOM 0 HA PRO A 12 2.078 10.033 -4.335 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.360 9.168 -6.643 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.257 10.876 -6.263 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.546 8.972 -5.813 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.586 10.617 -6.415 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.192 10.031 -3.825 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.440 11.551 -4.268 1.00 0.00 H new ATOM 138 N TYR A 13 3.742 7.390 -3.745 1.00 0.00 N ATOM 139 CA TYR A 13 3.637 5.947 -3.560 1.00 0.00 C ATOM 140 C TYR A 13 2.875 5.616 -2.281 1.00 0.00 C ATOM 141 O TYR A 13 3.192 4.650 -1.587 1.00 0.00 O ATOM 142 CB TYR A 13 5.029 5.315 -3.516 1.00 0.00 C ATOM 143 CG TYR A 13 5.860 5.594 -4.748 1.00 0.00 C ATOM 144 CD1 TYR A 13 6.429 6.844 -4.959 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.078 4.607 -5.701 1.00 0.00 C ATOM 146 CE1 TYR A 13 7.188 7.103 -6.083 1.00 0.00 C ATOM 147 CE2 TYR A 13 6.837 4.857 -6.828 1.00 0.00 C ATOM 148 CZ TYR A 13 7.390 6.106 -7.015 1.00 0.00 C ATOM 149 OH TYR A 13 8.146 6.360 -8.136 1.00 0.00 O ATOM 0 H TYR A 13 4.574 7.809 -3.329 1.00 0.00 H new ATOM 0 HA TYR A 13 3.086 5.537 -4.406 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.559 5.685 -2.639 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.926 4.237 -3.394 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.275 7.627 -4.231 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.647 3.627 -5.558 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.621 8.081 -6.232 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.996 4.078 -7.559 1.00 0.00 H new ATOM 0 HH TYR A 13 8.191 5.553 -8.690 1.00 0.00 H new ATOM 159 N LYS A 14 1.866 6.425 -1.975 1.00 0.00 N ATOM 160 CA LYS A 14 1.055 6.219 -0.781 1.00 0.00 C ATOM 161 C LYS A 14 0.087 5.057 -0.974 1.00 0.00 C ATOM 162 O LYS A 14 -0.205 4.660 -2.102 1.00 0.00 O ATOM 163 CB LYS A 14 0.278 7.493 -0.441 1.00 0.00 C ATOM 164 CG LYS A 14 -0.890 7.759 -1.374 1.00 0.00 C ATOM 165 CD LYS A 14 -2.175 7.140 -0.850 1.00 0.00 C ATOM 166 CE LYS A 14 -2.942 8.112 0.034 1.00 0.00 C ATOM 167 NZ LYS A 14 -4.389 7.769 0.110 1.00 0.00 N ATOM 0 H LYS A 14 1.590 7.230 -2.538 1.00 0.00 H new ATOM 0 HA LYS A 14 1.724 5.978 0.045 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.093 7.420 0.581 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.959 8.344 -0.473 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.025 8.834 -1.492 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.667 7.355 -2.362 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.802 6.836 -1.688 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.941 6.238 -0.284 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.514 8.106 1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.829 9.124 -0.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.769 8.067 1.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.902 8.258 -0.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.508 6.741 0.003 1.00 0.00 H new ATOM 181 N CYS A 15 -0.408 4.515 0.134 1.00 0.00 N ATOM 182 CA CYS A 15 -1.345 3.399 0.087 1.00 0.00 C ATOM 183 C CYS A 15 -2.749 3.881 -0.267 1.00 0.00 C ATOM 184 O CYS A 15 -3.422 4.513 0.546 1.00 0.00 O ATOM 185 CB CYS A 15 -1.368 2.668 1.431 1.00 0.00 C ATOM 186 SG CYS A 15 -1.932 0.939 1.328 1.00 0.00 S ATOM 0 H CYS A 15 -0.176 4.831 1.076 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.011 2.709 -0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.366 2.687 1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.019 3.211 2.117 1.00 0.00 H new ATOM 191 N ASN A 16 -3.184 3.576 -1.485 1.00 0.00 N ATOM 192 CA ASN A 16 -4.507 3.979 -1.947 1.00 0.00 C ATOM 193 C ASN A 16 -5.599 3.308 -1.119 1.00 0.00 C ATOM 194 O ASN A 16 -6.749 3.745 -1.120 1.00 0.00 O ATOM 195 CB ASN A 16 -4.684 3.626 -3.425 1.00 0.00 C ATOM 196 CG ASN A 16 -4.243 4.750 -4.344 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.067 5.514 -4.847 1.00 0.00 O ATOM 198 ND2 ASN A 16 -2.938 4.854 -4.567 1.00 0.00 N ATOM 0 H ASN A 16 -2.640 3.051 -2.170 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.594 5.059 -1.825 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.110 2.728 -3.653 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.731 3.393 -3.617 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.582 5.590 -5.177 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.292 4.198 -4.128 1.00 0.00 H new ATOM 205 N GLU A 17 -5.230 2.244 -0.413 1.00 0.00 N ATOM 206 CA GLU A 17 -6.178 1.513 0.420 1.00 0.00 C ATOM 207 C GLU A 17 -6.519 2.304 1.679 1.00 0.00 C ATOM 208 O GLU A 17 -7.669 2.687 1.893 1.00 0.00 O ATOM 209 CB GLU A 17 -5.607 0.146 0.801 1.00 0.00 C ATOM 210 CG GLU A 17 -5.302 -0.742 -0.394 1.00 0.00 C ATOM 211 CD GLU A 17 -5.379 -2.219 -0.058 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.374 -2.632 0.573 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.444 -2.960 -0.426 1.00 0.00 O ATOM 0 H GLU A 17 -4.282 1.869 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.092 1.369 -0.155 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.693 0.291 1.377 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.316 -0.366 1.452 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.005 -0.519 -1.197 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.305 -0.510 -0.769 1.00 0.00 H new ATOM 220 N CYS A 18 -5.511 2.545 2.510 1.00 0.00 N ATOM 221 CA CYS A 18 -5.701 3.289 3.750 1.00 0.00 C ATOM 222 C CYS A 18 -5.275 4.744 3.581 1.00 0.00 C ATOM 223 O CYS A 18 -5.981 5.661 3.998 1.00 0.00 O ATOM 224 CB CYS A 18 -4.907 2.641 4.885 1.00 0.00 C ATOM 225 SG CYS A 18 -3.118 2.515 4.563 1.00 0.00 S ATOM 0 H CYS A 18 -4.553 2.236 2.347 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.762 3.266 4.000 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.061 3.217 5.797 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.304 1.642 5.068 1.00 0.00 H new ATOM 230 N GLY A 19 -4.113 4.948 2.967 1.00 0.00 N ATOM 231 CA GLY A 19 -3.612 6.293 2.755 1.00 0.00 C ATOM 232 C GLY A 19 -2.342 6.569 3.535 1.00 0.00 C ATOM 233 O GLY A 19 -2.150 7.668 4.055 1.00 0.00 O ATOM 0 H GLY A 19 -3.510 4.205 2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.422 6.443 1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.377 7.012 3.047 1.00 0.00 H new ATOM 237 N LYS A 20 -1.472 5.568 3.618 1.00 0.00 N ATOM 238 CA LYS A 20 -0.213 5.707 4.341 1.00 0.00 C ATOM 239 C LYS A 20 0.877 6.267 3.433 1.00 0.00 C ATOM 240 O LYS A 20 1.218 5.667 2.414 1.00 0.00 O ATOM 241 CB LYS A 20 0.226 4.354 4.906 1.00 0.00 C ATOM 242 CG LYS A 20 1.172 4.467 6.089 1.00 0.00 C ATOM 243 CD LYS A 20 2.517 5.039 5.674 1.00 0.00 C ATOM 244 CE LYS A 20 3.640 4.518 6.558 1.00 0.00 C ATOM 245 NZ LYS A 20 3.828 5.361 7.771 1.00 0.00 N ATOM 0 H LYS A 20 -1.616 4.652 3.194 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.371 6.405 5.164 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.658 3.793 5.210 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.712 3.780 4.117 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.726 5.103 6.854 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.316 3.483 6.536 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.720 4.779 4.635 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.484 6.127 5.729 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.420 3.494 6.858 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.568 4.491 5.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.602 4.973 8.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.063 6.333 7.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.950 5.367 8.329 1.00 0.00 H new ATOM 259 N ALA A 21 1.420 7.420 3.809 1.00 0.00 N ATOM 260 CA ALA A 21 2.473 8.059 3.031 1.00 0.00 C ATOM 261 C ALA A 21 3.846 7.517 3.415 1.00 0.00 C ATOM 262 O ALA A 21 4.273 7.640 4.563 1.00 0.00 O ATOM 263 CB ALA A 21 2.428 9.568 3.219 1.00 0.00 C ATOM 0 H ALA A 21 1.147 7.931 4.649 1.00 0.00 H new ATOM 0 HA ALA A 21 2.302 7.830 1.979 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.221 10.032 2.632 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.461 9.947 2.887 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.570 9.808 4.273 1.00 0.00 H new ATOM 269 N PHE A 22 4.532 6.917 2.449 1.00 0.00 N ATOM 270 CA PHE A 22 5.857 6.355 2.687 1.00 0.00 C ATOM 271 C PHE A 22 6.935 7.200 2.016 1.00 0.00 C ATOM 272 O PHE A 22 6.647 8.247 1.435 1.00 0.00 O ATOM 273 CB PHE A 22 5.924 4.917 2.169 1.00 0.00 C ATOM 274 CG PHE A 22 4.815 4.043 2.681 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.548 4.113 2.126 1.00 0.00 C ATOM 276 CD2 PHE A 22 5.040 3.151 3.718 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.525 3.309 2.594 1.00 0.00 C ATOM 278 CE2 PHE A 22 4.022 2.345 4.190 1.00 0.00 C ATOM 279 CZ PHE A 22 2.762 2.425 3.628 1.00 0.00 C ATOM 0 H PHE A 22 4.193 6.807 1.493 1.00 0.00 H new ATOM 0 HA PHE A 22 6.037 6.356 3.762 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.892 4.930 1.080 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.881 4.481 2.455 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.357 4.804 1.318 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.022 3.085 4.162 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.542 3.372 2.151 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.211 1.653 4.997 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.964 1.797 3.997 1.00 0.00 H new ATOM 289 N SER A 23 8.179 6.738 2.101 1.00 0.00 N ATOM 290 CA SER A 23 9.302 7.453 1.506 1.00 0.00 C ATOM 291 C SER A 23 9.846 6.700 0.296 1.00 0.00 C ATOM 292 O SER A 23 10.597 7.254 -0.506 1.00 0.00 O ATOM 293 CB SER A 23 10.412 7.651 2.540 1.00 0.00 C ATOM 294 OG SER A 23 10.910 6.406 2.999 1.00 0.00 O ATOM 0 H SER A 23 8.434 5.872 2.576 1.00 0.00 H new ATOM 0 HA SER A 23 8.946 8.428 1.174 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.223 8.231 2.100 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.029 8.226 3.383 1.00 0.00 H new ATOM 0 HG SER A 23 11.619 6.560 3.657 1.00 0.00 H new ATOM 300 N GLN A 24 9.462 5.433 0.174 1.00 0.00 N ATOM 301 CA GLN A 24 9.912 4.603 -0.937 1.00 0.00 C ATOM 302 C GLN A 24 8.918 3.480 -1.214 1.00 0.00 C ATOM 303 O GLN A 24 8.096 3.138 -0.363 1.00 0.00 O ATOM 304 CB GLN A 24 11.292 4.016 -0.637 1.00 0.00 C ATOM 305 CG GLN A 24 11.915 3.290 -1.818 1.00 0.00 C ATOM 306 CD GLN A 24 13.288 2.731 -1.502 1.00 0.00 C ATOM 307 OE1 GLN A 24 14.096 3.377 -0.835 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.559 1.522 -1.979 1.00 0.00 N ATOM 0 H GLN A 24 8.841 4.960 0.830 1.00 0.00 H new ATOM 0 HA GLN A 24 9.978 5.233 -1.824 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.958 4.819 -0.322 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.209 3.324 0.201 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.258 2.477 -2.127 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.992 3.976 -2.662 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.860 1.022 -2.527 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.467 1.094 -1.797 1.00 0.00 H new ATOM 317 N THR A 25 8.998 2.907 -2.412 1.00 0.00 N ATOM 318 CA THR A 25 8.106 1.823 -2.802 1.00 0.00 C ATOM 319 C THR A 25 8.230 0.639 -1.850 1.00 0.00 C ATOM 320 O THR A 25 7.228 0.054 -1.438 1.00 0.00 O ATOM 321 CB THR A 25 8.395 1.346 -4.238 1.00 0.00 C ATOM 322 OG1 THR A 25 8.550 2.474 -5.107 1.00 0.00 O ATOM 323 CG2 THR A 25 7.273 0.456 -4.749 1.00 0.00 C ATOM 0 H THR A 25 9.672 3.177 -3.128 1.00 0.00 H new ATOM 0 HA THR A 25 7.091 2.217 -2.756 1.00 0.00 H new ATOM 0 HB THR A 25 9.319 0.767 -4.226 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.703 2.964 -5.161 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.500 0.132 -5.765 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.177 -0.416 -4.102 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.336 1.014 -4.747 1.00 0.00 H new ATOM 331 N SER A 26 9.465 0.290 -1.505 1.00 0.00 N ATOM 332 CA SER A 26 9.720 -0.827 -0.603 1.00 0.00 C ATOM 333 C SER A 26 8.920 -0.677 0.688 1.00 0.00 C ATOM 334 O SER A 26 8.208 -1.593 1.101 1.00 0.00 O ATOM 335 CB SER A 26 11.213 -0.922 -0.283 1.00 0.00 C ATOM 336 OG SER A 26 11.970 -1.175 -1.454 1.00 0.00 O ATOM 0 H SER A 26 10.305 0.765 -1.836 1.00 0.00 H new ATOM 0 HA SER A 26 9.404 -1.743 -1.102 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.549 0.007 0.178 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.383 -1.717 0.443 1.00 0.00 H new ATOM 0 HG SER A 26 12.921 -1.230 -1.223 1.00 0.00 H new ATOM 342 N LYS A 27 9.043 0.485 1.320 1.00 0.00 N ATOM 343 CA LYS A 27 8.332 0.758 2.564 1.00 0.00 C ATOM 344 C LYS A 27 6.831 0.546 2.391 1.00 0.00 C ATOM 345 O LYS A 27 6.189 -0.114 3.209 1.00 0.00 O ATOM 346 CB LYS A 27 8.604 2.191 3.026 1.00 0.00 C ATOM 347 CG LYS A 27 10.063 2.456 3.359 1.00 0.00 C ATOM 348 CD LYS A 27 10.378 2.104 4.803 1.00 0.00 C ATOM 349 CE LYS A 27 9.959 3.216 5.752 1.00 0.00 C ATOM 350 NZ LYS A 27 10.318 2.905 7.164 1.00 0.00 N ATOM 0 H LYS A 27 9.628 1.253 0.992 1.00 0.00 H new ATOM 0 HA LYS A 27 8.695 0.063 3.321 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.287 2.882 2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.995 2.402 3.905 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.701 1.873 2.694 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.293 3.507 3.181 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.865 1.181 5.074 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.447 1.918 4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.437 4.148 5.453 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.883 3.371 5.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.016 3.687 7.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.841 2.029 7.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.348 2.782 7.241 1.00 0.00 H new ATOM 364 N LEU A 28 6.278 1.106 1.321 1.00 0.00 N ATOM 365 CA LEU A 28 4.853 0.976 1.039 1.00 0.00 C ATOM 366 C LEU A 28 4.429 -0.489 1.039 1.00 0.00 C ATOM 367 O LEU A 28 3.508 -0.880 1.755 1.00 0.00 O ATOM 368 CB LEU A 28 4.519 1.616 -0.309 1.00 0.00 C ATOM 369 CG LEU A 28 3.233 1.133 -0.981 1.00 0.00 C ATOM 370 CD1 LEU A 28 2.018 1.789 -0.342 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.272 1.419 -2.475 1.00 0.00 C ATOM 0 H LEU A 28 6.795 1.655 0.634 1.00 0.00 H new ATOM 0 HA LEU A 28 4.304 1.494 1.825 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.449 2.695 -0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.351 1.436 -0.990 1.00 0.00 H new ATOM 0 HG LEU A 28 3.155 0.055 -0.840 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.112 1.433 -0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.981 1.533 0.717 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.089 2.871 -0.451 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.349 1.069 -2.937 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.374 2.492 -2.638 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.121 0.902 -2.922 1.00 0.00 H new ATOM 383 N ALA A 29 5.110 -1.296 0.232 1.00 0.00 N ATOM 384 CA ALA A 29 4.807 -2.719 0.141 1.00 0.00 C ATOM 385 C ALA A 29 4.840 -3.376 1.517 1.00 0.00 C ATOM 386 O ALA A 29 3.834 -3.907 1.986 1.00 0.00 O ATOM 387 CB ALA A 29 5.786 -3.408 -0.798 1.00 0.00 C ATOM 0 H ALA A 29 5.875 -0.988 -0.368 1.00 0.00 H new ATOM 0 HA ALA A 29 3.799 -2.826 -0.260 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.548 -4.470 -0.856 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.712 -2.964 -1.791 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.801 -3.284 -0.420 1.00 0.00 H new ATOM 393 N ARG A 30 6.004 -3.337 2.159 1.00 0.00 N ATOM 394 CA ARG A 30 6.168 -3.930 3.480 1.00 0.00 C ATOM 395 C ARG A 30 4.927 -3.699 4.338 1.00 0.00 C ATOM 396 O ARG A 30 4.616 -4.494 5.225 1.00 0.00 O ATOM 397 CB ARG A 30 7.398 -3.345 4.176 1.00 0.00 C ATOM 398 CG ARG A 30 7.957 -4.235 5.274 1.00 0.00 C ATOM 399 CD ARG A 30 9.383 -3.847 5.633 1.00 0.00 C ATOM 400 NE ARG A 30 10.366 -4.563 4.825 1.00 0.00 N ATOM 401 CZ ARG A 30 11.661 -4.270 4.813 1.00 0.00 C ATOM 402 NH1 ARG A 30 12.128 -3.279 5.560 1.00 0.00 N ATOM 403 NH2 ARG A 30 12.494 -4.969 4.051 1.00 0.00 N ATOM 0 H ARG A 30 6.847 -2.901 1.785 1.00 0.00 H new ATOM 0 HA ARG A 30 6.307 -5.004 3.354 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.175 -3.167 3.433 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.137 -2.376 4.602 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.325 -4.163 6.159 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.933 -5.275 4.949 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.512 -2.774 5.494 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.560 -4.055 6.688 1.00 0.00 H new ATOM 0 HE ARG A 30 10.040 -5.330 4.237 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.492 -2.739 6.146 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.123 -3.057 5.548 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.139 -5.732 3.474 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.489 -4.743 4.042 1.00 0.00 H new ATOM 417 N HIS A 31 4.221 -2.606 4.066 1.00 0.00 N ATOM 418 CA HIS A 31 3.014 -2.270 4.813 1.00 0.00 C ATOM 419 C HIS A 31 1.785 -2.909 4.173 1.00 0.00 C ATOM 420 O HIS A 31 1.025 -3.614 4.837 1.00 0.00 O ATOM 421 CB HIS A 31 2.837 -0.753 4.882 1.00 0.00 C ATOM 422 CG HIS A 31 1.406 -0.321 4.981 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.806 0.026 6.173 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.456 -0.179 4.028 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.452 0.361 5.949 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.690 0.246 4.654 1.00 0.00 N ATOM 0 H HIS A 31 4.464 -1.938 3.334 1.00 0.00 H new ATOM 0 HA HIS A 31 3.121 -2.662 5.825 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.384 -0.370 5.744 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.283 -0.303 3.995 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.262 0.024 7.085 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.577 -0.365 2.971 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.165 0.675 6.697 1.00 0.00 H new ATOM 434 N GLN A 32 1.596 -2.657 2.882 1.00 0.00 N ATOM 435 CA GLN A 32 0.458 -3.206 2.155 1.00 0.00 C ATOM 436 C GLN A 32 0.245 -4.675 2.507 1.00 0.00 C ATOM 437 O GLN A 32 -0.838 -5.222 2.298 1.00 0.00 O ATOM 438 CB GLN A 32 0.670 -3.057 0.647 1.00 0.00 C ATOM 439 CG GLN A 32 0.680 -1.612 0.174 1.00 0.00 C ATOM 440 CD GLN A 32 0.843 -1.491 -1.328 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.185 -0.673 -1.971 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.724 -2.307 -1.896 1.00 0.00 N ATOM 0 H GLN A 32 2.216 -2.076 2.318 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.432 -2.648 2.447 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.615 -3.527 0.373 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.118 -3.597 0.123 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.250 -1.129 0.475 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.491 -1.078 0.668 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.248 -2.970 -1.324 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.877 -2.271 -2.904 1.00 0.00 H new ATOM 451 N ARG A 33 1.284 -5.307 3.043 1.00 0.00 N ATOM 452 CA ARG A 33 1.210 -6.712 3.423 1.00 0.00 C ATOM 453 C ARG A 33 0.106 -6.940 4.452 1.00 0.00 C ATOM 454 O ARG A 33 -0.260 -8.080 4.742 1.00 0.00 O ATOM 455 CB ARG A 33 2.552 -7.181 3.988 1.00 0.00 C ATOM 456 CG ARG A 33 3.754 -6.641 3.230 1.00 0.00 C ATOM 457 CD ARG A 33 3.616 -6.868 1.733 1.00 0.00 C ATOM 458 NE ARG A 33 4.036 -8.210 1.341 1.00 0.00 N ATOM 459 CZ ARG A 33 5.298 -8.540 1.086 1.00 0.00 C ATOM 460 NH1 ARG A 33 6.257 -7.630 1.181 1.00 0.00 N ATOM 461 NH2 ARG A 33 5.602 -9.783 0.735 1.00 0.00 N ATOM 0 H ARG A 33 2.187 -4.868 3.224 1.00 0.00 H new ATOM 0 HA ARG A 33 0.976 -7.292 2.530 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.624 -6.875 5.032 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.583 -8.270 3.972 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.862 -5.575 3.429 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.661 -7.126 3.591 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.579 -6.712 1.437 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.214 -6.130 1.198 1.00 0.00 H new ATOM 0 HE ARG A 33 3.322 -8.934 1.258 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.027 -6.673 1.450 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.225 -7.886 0.985 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.867 -10.486 0.661 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.571 -10.035 0.539 1.00 0.00 H new ATOM 475 N ILE A 34 -0.420 -5.850 4.999 1.00 0.00 N ATOM 476 CA ILE A 34 -1.482 -5.931 5.994 1.00 0.00 C ATOM 477 C ILE A 34 -2.854 -5.776 5.347 1.00 0.00 C ATOM 478 O ILE A 34 -3.878 -5.770 6.031 1.00 0.00 O ATOM 479 CB ILE A 34 -1.316 -4.856 7.084 1.00 0.00 C ATOM 480 CG1 ILE A 34 -2.186 -3.638 6.766 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.145 -4.451 7.210 1.00 0.00 C ATOM 482 CD1 ILE A 34 -2.058 -3.160 5.336 1.00 0.00 C ATOM 0 H ILE A 34 -0.128 -4.900 4.770 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.409 -6.917 6.454 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.641 -5.273 8.037 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.229 -3.884 6.966 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.916 -2.824 7.438 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.246 -3.691 7.984 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.742 -5.323 7.477 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.495 -4.049 6.259 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.702 -2.294 5.183 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.023 -2.882 5.137 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.356 -3.959 4.657 1.00 0.00 H new ATOM 494 N HIS A 35 -2.868 -5.651 4.023 1.00 0.00 N ATOM 495 CA HIS A 35 -4.116 -5.498 3.283 1.00 0.00 C ATOM 496 C HIS A 35 -4.526 -6.816 2.632 1.00 0.00 C ATOM 497 O HIS A 35 -5.647 -6.956 2.142 1.00 0.00 O ATOM 498 CB HIS A 35 -3.970 -4.413 2.216 1.00 0.00 C ATOM 499 CG HIS A 35 -4.086 -3.021 2.757 1.00 0.00 C ATOM 500 ND1 HIS A 35 -5.161 -2.593 3.506 1.00 0.00 N ATOM 501 CD2 HIS A 35 -3.253 -1.960 2.656 1.00 0.00 C ATOM 502 CE1 HIS A 35 -4.985 -1.327 3.841 1.00 0.00 C ATOM 503 NE2 HIS A 35 -3.834 -0.919 3.338 1.00 0.00 N ATOM 0 H HIS A 35 -2.030 -5.653 3.441 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.894 -5.203 3.987 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.002 -4.524 1.727 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.733 -4.562 1.452 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.966 -3.164 3.762 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.307 -1.936 2.136 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.666 -0.728 4.427 1.00 0.00 H new ATOM 511 N THR A 36 -3.611 -7.780 2.631 1.00 0.00 N ATOM 512 CA THR A 36 -3.877 -9.085 2.039 1.00 0.00 C ATOM 513 C THR A 36 -4.387 -10.070 3.085 1.00 0.00 C ATOM 514 O THR A 36 -5.271 -10.880 2.810 1.00 0.00 O ATOM 515 CB THR A 36 -2.615 -9.668 1.374 1.00 0.00 C ATOM 516 OG1 THR A 36 -2.892 -10.976 0.860 1.00 0.00 O ATOM 517 CG2 THR A 36 -1.465 -9.742 2.368 1.00 0.00 C ATOM 0 H THR A 36 -2.679 -7.682 3.034 1.00 0.00 H new ATOM 0 HA THR A 36 -4.644 -8.937 1.279 1.00 0.00 H new ATOM 0 HB THR A 36 -2.325 -9.010 0.555 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.086 -11.339 0.438 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.585 -10.157 1.876 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.237 -8.742 2.736 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.748 -10.381 3.205 1.00 0.00 H new ATOM 525 N GLY A 37 -3.824 -9.994 4.287 1.00 0.00 N ATOM 526 CA GLY A 37 -4.236 -10.884 5.357 1.00 0.00 C ATOM 527 C GLY A 37 -3.201 -11.950 5.655 1.00 0.00 C ATOM 528 O GLY A 37 -2.709 -12.618 4.745 1.00 0.00 O ATOM 0 H GLY A 37 -3.090 -9.332 4.539 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.423 -10.301 6.259 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.177 -11.362 5.086 1.00 0.00 H new ATOM 532 N GLU A 38 -2.868 -12.110 6.932 1.00 0.00 N ATOM 533 CA GLU A 38 -1.882 -13.102 7.345 1.00 0.00 C ATOM 534 C GLU A 38 -2.517 -14.156 8.248 1.00 0.00 C ATOM 535 O GLU A 38 -2.126 -15.323 8.230 1.00 0.00 O ATOM 536 CB GLU A 38 -0.719 -12.424 8.073 1.00 0.00 C ATOM 537 CG GLU A 38 -0.025 -11.354 7.248 1.00 0.00 C ATOM 538 CD GLU A 38 1.074 -10.646 8.015 1.00 0.00 C ATOM 539 OE1 GLU A 38 0.750 -9.788 8.862 1.00 0.00 O ATOM 540 OE2 GLU A 38 2.260 -10.952 7.769 1.00 0.00 O ATOM 0 H GLU A 38 -3.266 -11.566 7.698 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.503 -13.596 6.450 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.090 -11.976 8.995 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.011 -13.181 8.358 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.398 -11.809 6.352 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.761 -10.622 6.917 1.00 0.00 H new ATOM 547 N LYS A 39 -3.499 -13.735 9.039 1.00 0.00 N ATOM 548 CA LYS A 39 -4.189 -14.641 9.949 1.00 0.00 C ATOM 549 C LYS A 39 -5.499 -14.029 10.435 1.00 0.00 C ATOM 550 O LYS A 39 -5.655 -12.810 10.503 1.00 0.00 O ATOM 551 CB LYS A 39 -3.295 -14.974 11.146 1.00 0.00 C ATOM 552 CG LYS A 39 -3.163 -13.836 12.142 1.00 0.00 C ATOM 553 CD LYS A 39 -4.229 -13.914 13.223 1.00 0.00 C ATOM 554 CE LYS A 39 -3.917 -15.004 14.236 1.00 0.00 C ATOM 555 NZ LYS A 39 -4.680 -14.820 15.502 1.00 0.00 N ATOM 0 H LYS A 39 -3.834 -12.772 9.068 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.415 -15.559 9.406 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.698 -15.848 11.657 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.303 -15.245 10.784 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.175 -13.866 12.601 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.243 -12.883 11.619 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.303 -12.953 13.732 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.199 -14.108 12.765 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.155 -15.977 13.807 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.849 -15.004 14.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.587 -15.672 16.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.303 -14.000 16.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.684 -14.660 15.282 1.00 0.00 H new ATOM 569 N PRO A 40 -6.464 -14.894 10.783 1.00 0.00 N ATOM 570 CA PRO A 40 -7.777 -14.461 11.271 1.00 0.00 C ATOM 571 C PRO A 40 -7.702 -13.834 12.659 1.00 0.00 C ATOM 572 O PRO A 40 -7.389 -14.510 13.639 1.00 0.00 O ATOM 573 CB PRO A 40 -8.586 -15.759 11.313 1.00 0.00 C ATOM 574 CG PRO A 40 -7.567 -16.835 11.468 1.00 0.00 C ATOM 575 CD PRO A 40 -6.348 -16.361 10.728 1.00 0.00 C ATOM 0 HA PRO A 40 -8.214 -13.691 10.635 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -9.292 -15.759 12.144 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.168 -15.893 10.401 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -7.341 -17.010 12.520 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.930 -17.778 11.059 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -5.430 -16.709 11.201 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.335 -16.725 9.701 1.00 0.00 H new ATOM 583 N SER A 41 -7.991 -12.539 12.736 1.00 0.00 N ATOM 584 CA SER A 41 -7.953 -11.821 14.004 1.00 0.00 C ATOM 585 C SER A 41 -9.331 -11.271 14.359 1.00 0.00 C ATOM 586 O SER A 41 -10.280 -11.397 13.586 1.00 0.00 O ATOM 587 CB SER A 41 -6.937 -10.679 13.938 1.00 0.00 C ATOM 588 OG SER A 41 -7.376 -9.656 13.061 1.00 0.00 O ATOM 0 H SER A 41 -8.254 -11.966 11.935 1.00 0.00 H new ATOM 0 HA SER A 41 -7.650 -12.523 14.781 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.784 -10.266 14.935 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.974 -11.063 13.601 1.00 0.00 H new ATOM 0 HG SER A 41 -6.710 -8.937 13.038 1.00 0.00 H new ATOM 594 N GLY A 42 -9.432 -10.659 15.535 1.00 0.00 N ATOM 595 CA GLY A 42 -10.697 -10.099 15.973 1.00 0.00 C ATOM 596 C GLY A 42 -10.532 -8.751 16.647 1.00 0.00 C ATOM 597 O GLY A 42 -9.447 -8.391 17.105 1.00 0.00 O ATOM 0 H GLY A 42 -8.661 -10.541 16.192 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.361 -9.994 15.115 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.177 -10.791 16.665 1.00 0.00 H new ATOM 601 N PRO A 43 -11.627 -7.980 16.714 1.00 0.00 N ATOM 602 CA PRO A 43 -11.624 -6.652 17.334 1.00 0.00 C ATOM 603 C PRO A 43 -11.460 -6.720 18.849 1.00 0.00 C ATOM 604 O PRO A 43 -12.277 -7.324 19.544 1.00 0.00 O ATOM 605 CB PRO A 43 -12.999 -6.087 16.970 1.00 0.00 C ATOM 606 CG PRO A 43 -13.857 -7.286 16.757 1.00 0.00 C ATOM 607 CD PRO A 43 -12.954 -8.346 16.189 1.00 0.00 C ATOM 0 HA PRO A 43 -10.791 -6.041 16.985 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.391 -5.456 17.767 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -12.949 -5.471 16.072 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -14.305 -7.616 17.694 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -14.676 -7.063 16.073 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.253 -9.343 16.511 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.969 -8.345 15.099 1.00 0.00 H new ATOM 615 N SER A 44 -10.400 -6.097 19.353 1.00 0.00 N ATOM 616 CA SER A 44 -10.128 -6.090 20.786 1.00 0.00 C ATOM 617 C SER A 44 -10.690 -4.832 21.440 1.00 0.00 C ATOM 618 O SER A 44 -11.529 -4.907 22.337 1.00 0.00 O ATOM 619 CB SER A 44 -8.622 -6.181 21.041 1.00 0.00 C ATOM 620 OG SER A 44 -8.351 -6.466 22.402 1.00 0.00 O ATOM 0 H SER A 44 -9.716 -5.591 18.791 1.00 0.00 H new ATOM 0 HA SER A 44 -10.618 -6.958 21.228 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.190 -6.958 20.411 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.145 -5.242 20.761 1.00 0.00 H new ATOM 0 HG SER A 44 -7.382 -6.521 22.538 1.00 0.00 H new ATOM 626 N SER A 45 -10.222 -3.675 20.983 1.00 0.00 N ATOM 627 CA SER A 45 -10.674 -2.399 21.525 1.00 0.00 C ATOM 628 C SER A 45 -12.197 -2.351 21.601 1.00 0.00 C ATOM 629 O SER A 45 -12.889 -2.696 20.644 1.00 0.00 O ATOM 630 CB SER A 45 -10.159 -1.244 20.665 1.00 0.00 C ATOM 631 OG SER A 45 -10.820 -0.033 20.987 1.00 0.00 O ATOM 0 H SER A 45 -9.530 -3.595 20.238 1.00 0.00 H new ATOM 0 HA SER A 45 -10.273 -2.298 22.534 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.086 -1.126 20.814 1.00 0.00 H new ATOM 0 HB3 SER A 45 -10.311 -1.476 19.611 1.00 0.00 H new ATOM 0 HG SER A 45 -10.471 0.690 20.424 1.00 0.00 H new ATOM 637 N GLY A 46 -12.713 -1.919 22.748 1.00 0.00 N ATOM 638 CA GLY A 46 -14.150 -1.833 22.930 1.00 0.00 C ATOM 639 C GLY A 46 -14.710 -3.016 23.695 1.00 0.00 C ATOM 640 O GLY A 46 -15.772 -2.889 24.302 1.00 0.00 O ATOM 0 H GLY A 46 -12.161 -1.627 23.554 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.391 -0.913 23.462 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -14.634 -1.773 21.955 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -2.486 0.457 3.587 1.00 0.00 ZN