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 Set 1.1: A 11 ASN : amide:sc= -0.0455 X(o=-0.052,f=-0.04) USER MOD Set 1.2: A 21 SER OG : rot -140:sc=-0.00658 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 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -140:sc= 0.367 (180deg=-1.02) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.797 K(o=-0.8,f=-4.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 13:sc= 0.32! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -6.51! C(o=-6.5!,f=-15!) USER MOD Single : A 34 MET CE :methyl 172:sc= 0 (180deg=-0.162) 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 53:sc= -0.286 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0593 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.964 -1.429 -3.726 1.00 0.00 N ATOM 2 CA GLY A 1 -16.091 -1.433 -2.567 1.00 0.00 C ATOM 3 C GLY A 1 -16.165 -0.140 -1.781 1.00 0.00 C ATOM 4 O GLY A 1 -17.252 0.375 -1.520 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.877 -2.335 -4.229 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.949 -1.297 -3.418 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.693 -0.652 -4.362 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.359 -2.266 -1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.064 -1.600 -2.891 1.00 0.00 H new ATOM 8 N SER A 2 -15.005 0.387 -1.400 1.00 0.00 N ATOM 9 CA SER A 2 -14.943 1.626 -0.634 1.00 0.00 C ATOM 10 C SER A 2 -14.039 2.645 -1.321 1.00 0.00 C ATOM 11 O SER A 2 -12.813 2.549 -1.254 1.00 0.00 O ATOM 12 CB SER A 2 -14.434 1.349 0.782 1.00 0.00 C ATOM 13 OG SER A 2 -14.525 2.508 1.593 1.00 0.00 O ATOM 0 H SER A 2 -14.096 -0.025 -1.610 1.00 0.00 H new ATOM 0 HA SER A 2 -15.950 2.040 -0.577 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.015 0.542 1.229 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.399 1.011 0.740 1.00 0.00 H new ATOM 0 HG SER A 2 -14.195 2.304 2.493 1.00 0.00 H new ATOM 19 N SER A 3 -14.653 3.621 -1.981 1.00 0.00 N ATOM 20 CA SER A 3 -13.906 4.657 -2.685 1.00 0.00 C ATOM 21 C SER A 3 -14.578 6.017 -2.523 1.00 0.00 C ATOM 22 O SER A 3 -15.671 6.119 -1.968 1.00 0.00 O ATOM 23 CB SER A 3 -13.785 4.308 -4.170 1.00 0.00 C ATOM 24 OG SER A 3 -15.023 4.484 -4.837 1.00 0.00 O ATOM 0 H SER A 3 -15.667 3.716 -2.043 1.00 0.00 H new ATOM 0 HA SER A 3 -12.908 4.711 -2.249 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.025 4.937 -4.634 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.453 3.275 -4.278 1.00 0.00 H new ATOM 0 HG SER A 3 -14.919 4.256 -5.785 1.00 0.00 H new ATOM 30 N GLY A 4 -13.914 7.060 -3.012 1.00 0.00 N ATOM 31 CA GLY A 4 -14.461 8.400 -2.912 1.00 0.00 C ATOM 32 C GLY A 4 -14.179 9.043 -1.568 1.00 0.00 C ATOM 33 O GLY A 4 -14.417 8.439 -0.522 1.00 0.00 O ATOM 0 H GLY A 4 -13.007 7.001 -3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.041 9.021 -3.703 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.538 8.362 -3.074 1.00 0.00 H new ATOM 37 N SER A 5 -13.670 10.270 -1.595 1.00 0.00 N ATOM 38 CA SER A 5 -13.351 10.993 -0.369 1.00 0.00 C ATOM 39 C SER A 5 -13.498 12.498 -0.572 1.00 0.00 C ATOM 40 O SER A 5 -13.015 13.052 -1.559 1.00 0.00 O ATOM 41 CB SER A 5 -11.927 10.664 0.085 1.00 0.00 C ATOM 42 OG SER A 5 -11.688 11.142 1.397 1.00 0.00 O ATOM 0 H SER A 5 -13.469 10.785 -2.452 1.00 0.00 H new ATOM 0 HA SER A 5 -14.053 10.678 0.403 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.772 9.586 0.053 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.210 11.110 -0.604 1.00 0.00 H new ATOM 0 HG SER A 5 -10.772 10.918 1.665 1.00 0.00 H new ATOM 48 N SER A 6 -14.168 13.153 0.370 1.00 0.00 N ATOM 49 CA SER A 6 -14.383 14.593 0.294 1.00 0.00 C ATOM 50 C SER A 6 -13.323 15.343 1.095 1.00 0.00 C ATOM 51 O SER A 6 -12.486 14.735 1.761 1.00 0.00 O ATOM 52 CB SER A 6 -15.777 14.950 0.813 1.00 0.00 C ATOM 53 OG SER A 6 -16.785 14.309 0.050 1.00 0.00 O ATOM 0 H SER A 6 -14.571 12.709 1.195 1.00 0.00 H new ATOM 0 HA SER A 6 -14.304 14.893 -0.751 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.866 14.656 1.859 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.918 16.030 0.773 1.00 0.00 H new ATOM 0 HG SER A 6 -17.666 14.552 0.403 1.00 0.00 H new ATOM 59 N GLY A 7 -13.365 16.670 1.025 1.00 0.00 N ATOM 60 CA GLY A 7 -12.404 17.483 1.747 1.00 0.00 C ATOM 61 C GLY A 7 -11.000 17.353 1.189 1.00 0.00 C ATOM 62 O GLY A 7 -10.070 16.994 1.910 1.00 0.00 O ATOM 0 H GLY A 7 -14.048 17.197 0.481 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.713 18.528 1.706 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.403 17.192 2.797 1.00 0.00 H new ATOM 66 N ALA A 8 -10.847 17.645 -0.098 1.00 0.00 N ATOM 67 CA ALA A 8 -9.547 17.560 -0.752 1.00 0.00 C ATOM 68 C ALA A 8 -8.585 18.606 -0.199 1.00 0.00 C ATOM 69 O ALA A 8 -8.709 19.794 -0.493 1.00 0.00 O ATOM 70 CB ALA A 8 -9.701 17.724 -2.257 1.00 0.00 C ATOM 0 H ALA A 8 -11.608 17.943 -0.709 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.128 16.575 -0.547 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.722 17.658 -2.732 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.346 16.936 -2.645 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.145 18.696 -2.474 1.00 0.00 H new ATOM 76 N GLY A 9 -7.626 18.155 0.604 1.00 0.00 N ATOM 77 CA GLY A 9 -6.657 19.066 1.186 1.00 0.00 C ATOM 78 C GLY A 9 -5.839 19.791 0.136 1.00 0.00 C ATOM 79 O GLY A 9 -6.065 19.622 -1.063 1.00 0.00 O ATOM 0 H GLY A 9 -7.503 17.176 0.862 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.177 19.797 1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.988 18.509 1.843 1.00 0.00 H new ATOM 83 N VAL A 10 -4.886 20.601 0.585 1.00 0.00 N ATOM 84 CA VAL A 10 -4.031 21.354 -0.325 1.00 0.00 C ATOM 85 C VAL A 10 -2.567 21.252 0.086 1.00 0.00 C ATOM 86 O VAL A 10 -2.099 21.998 0.945 1.00 0.00 O ATOM 87 CB VAL A 10 -4.437 22.840 -0.374 1.00 0.00 C ATOM 88 CG1 VAL A 10 -3.529 23.609 -1.322 1.00 0.00 C ATOM 89 CG2 VAL A 10 -5.894 22.980 -0.787 1.00 0.00 C ATOM 0 H VAL A 10 -4.686 20.753 1.574 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.158 20.917 -1.315 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.324 23.264 0.624 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.830 24.656 -1.344 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.497 23.535 -0.978 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.608 23.187 -2.324 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.164 24.036 -0.816 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.036 22.541 -1.775 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.528 22.463 -0.066 1.00 0.00 H new ATOM 99 N ASN A 11 -1.848 20.323 -0.535 1.00 0.00 N ATOM 100 CA ASN A 11 -0.435 20.122 -0.235 1.00 0.00 C ATOM 101 C ASN A 11 0.397 20.109 -1.514 1.00 0.00 C ATOM 102 O ASN A 11 -0.015 19.579 -2.546 1.00 0.00 O ATOM 103 CB ASN A 11 -0.236 18.812 0.530 1.00 0.00 C ATOM 104 CG ASN A 11 -1.330 18.567 1.551 1.00 0.00 C ATOM 105 OD1 ASN A 11 -1.372 19.210 2.600 1.00 0.00 O ATOM 106 ND2 ASN A 11 -2.223 17.631 1.248 1.00 0.00 N ATOM 0 H ASN A 11 -2.221 19.697 -1.249 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.100 20.952 0.386 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.210 17.982 -0.176 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.730 18.832 1.034 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.982 17.421 1.896 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.150 17.122 0.367 1.00 0.00 H new ATOM 113 N PRO A 12 1.597 20.704 -1.446 1.00 0.00 N ATOM 114 CA PRO A 12 2.513 20.773 -2.588 1.00 0.00 C ATOM 115 C PRO A 12 3.099 19.411 -2.944 1.00 0.00 C ATOM 116 O PRO A 12 3.485 19.170 -4.088 1.00 0.00 O ATOM 117 CB PRO A 12 3.614 21.719 -2.104 1.00 0.00 C ATOM 118 CG PRO A 12 3.589 21.601 -0.619 1.00 0.00 C ATOM 119 CD PRO A 12 2.153 21.355 -0.247 1.00 0.00 C ATOM 0 HA PRO A 12 2.010 21.111 -3.494 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.586 21.435 -2.507 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.424 22.744 -2.423 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.225 20.783 -0.282 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.964 22.510 -0.149 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.069 20.716 0.632 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.633 22.285 -0.017 1.00 0.00 H new ATOM 127 N TYR A 13 3.163 18.523 -1.957 1.00 0.00 N ATOM 128 CA TYR A 13 3.705 17.186 -2.166 1.00 0.00 C ATOM 129 C TYR A 13 2.830 16.133 -1.494 1.00 0.00 C ATOM 130 O TYR A 13 2.489 16.250 -0.317 1.00 0.00 O ATOM 131 CB TYR A 13 5.132 17.101 -1.624 1.00 0.00 C ATOM 132 CG TYR A 13 5.955 18.342 -1.887 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.661 18.493 -3.074 1.00 0.00 C ATOM 134 CD2 TYR A 13 6.025 19.364 -0.948 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.415 19.625 -3.318 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.775 20.500 -1.184 1.00 0.00 C ATOM 137 CZ TYR A 13 7.468 20.626 -2.370 1.00 0.00 C ATOM 138 OH TYR A 13 8.217 21.755 -2.610 1.00 0.00 O ATOM 0 H TYR A 13 2.846 18.706 -1.005 1.00 0.00 H new ATOM 0 HA TYR A 13 3.719 16.990 -3.238 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.093 16.922 -0.550 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.631 16.242 -2.073 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.620 17.712 -3.819 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.484 19.269 -0.018 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.960 19.726 -4.245 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.818 21.285 -0.444 1.00 0.00 H new ATOM 0 HH TYR A 13 8.148 22.363 -1.844 1.00 0.00 H new ATOM 148 N LYS A 14 2.469 15.102 -2.250 1.00 0.00 N ATOM 149 CA LYS A 14 1.635 14.025 -1.730 1.00 0.00 C ATOM 150 C LYS A 14 2.246 12.663 -2.045 1.00 0.00 C ATOM 151 O LYS A 14 2.508 12.342 -3.205 1.00 0.00 O ATOM 152 CB LYS A 14 0.226 14.112 -2.320 1.00 0.00 C ATOM 153 CG LYS A 14 -0.805 13.301 -1.555 1.00 0.00 C ATOM 154 CD LYS A 14 -0.651 11.812 -1.819 1.00 0.00 C ATOM 155 CE LYS A 14 -1.777 11.013 -1.181 1.00 0.00 C ATOM 156 NZ LYS A 14 -2.018 9.728 -1.894 1.00 0.00 N ATOM 0 H LYS A 14 2.741 14.989 -3.226 1.00 0.00 H new ATOM 0 HA LYS A 14 1.576 14.136 -0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.087 15.156 -2.339 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.252 13.768 -3.354 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.702 13.495 -0.487 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.807 13.621 -1.842 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.639 11.631 -2.894 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.307 11.469 -1.428 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.533 10.810 -0.138 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.691 11.607 -1.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.041 9.550 -1.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.621 9.784 -2.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.561 8.952 -1.374 1.00 0.00 H new ATOM 170 N CYS A 15 2.470 11.865 -1.007 1.00 0.00 N ATOM 171 CA CYS A 15 3.048 10.537 -1.172 1.00 0.00 C ATOM 172 C CYS A 15 2.182 9.676 -2.088 1.00 0.00 C ATOM 173 O CYS A 15 1.008 9.439 -1.805 1.00 0.00 O ATOM 174 CB CYS A 15 3.208 9.854 0.187 1.00 0.00 C ATOM 175 SG CYS A 15 3.913 8.177 0.098 1.00 0.00 S ATOM 0 H CYS A 15 2.260 12.115 -0.041 1.00 0.00 H new ATOM 0 HA CYS A 15 4.030 10.651 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.846 10.472 0.819 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.233 9.802 0.672 1.00 0.00 H new ATOM 180 N SER A 16 2.770 9.212 -3.185 1.00 0.00 N ATOM 181 CA SER A 16 2.052 8.381 -4.144 1.00 0.00 C ATOM 182 C SER A 16 1.772 6.999 -3.563 1.00 0.00 C ATOM 183 O SER A 16 0.795 6.346 -3.930 1.00 0.00 O ATOM 184 CB SER A 16 2.856 8.248 -5.439 1.00 0.00 C ATOM 185 OG SER A 16 2.599 9.334 -6.313 1.00 0.00 O ATOM 0 H SER A 16 3.742 9.397 -3.432 1.00 0.00 H new ATOM 0 HA SER A 16 1.100 8.864 -4.364 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.920 8.208 -5.207 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.602 7.311 -5.934 1.00 0.00 H new ATOM 0 HG SER A 16 3.126 9.226 -7.132 1.00 0.00 H new ATOM 191 N GLN A 17 2.637 6.560 -2.654 1.00 0.00 N ATOM 192 CA GLN A 17 2.483 5.255 -2.021 1.00 0.00 C ATOM 193 C GLN A 17 1.187 5.188 -1.220 1.00 0.00 C ATOM 194 O GLN A 17 0.304 4.382 -1.515 1.00 0.00 O ATOM 195 CB GLN A 17 3.676 4.963 -1.109 1.00 0.00 C ATOM 196 CG GLN A 17 5.023 5.193 -1.777 1.00 0.00 C ATOM 197 CD GLN A 17 5.308 4.189 -2.875 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.470 3.946 -3.744 1.00 0.00 O ATOM 199 NE2 GLN A 17 6.497 3.598 -2.843 1.00 0.00 N ATOM 0 H GLN A 17 3.451 7.088 -2.340 1.00 0.00 H new ATOM 0 HA GLN A 17 2.442 4.501 -2.807 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.607 5.593 -0.222 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.619 3.928 -0.771 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.050 6.200 -2.194 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.811 5.138 -1.026 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.162 3.829 -2.105 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.745 2.913 -3.557 1.00 0.00 H new ATOM 208 N CYS A 18 1.080 6.039 -0.205 1.00 0.00 N ATOM 209 CA CYS A 18 -0.108 6.076 0.640 1.00 0.00 C ATOM 210 C CYS A 18 -0.795 7.436 0.553 1.00 0.00 C ATOM 211 O CYS A 18 -0.394 8.295 -0.231 1.00 0.00 O ATOM 212 CB CYS A 18 0.265 5.773 2.093 1.00 0.00 C ATOM 213 SG CYS A 18 1.599 6.823 2.753 1.00 0.00 S ATOM 0 H CYS A 18 1.802 6.712 0.052 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.802 5.315 0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.620 5.894 2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.568 4.729 2.169 1.00 0.00 H new ATOM 218 N GLU A 19 -1.831 7.622 1.364 1.00 0.00 N ATOM 219 CA GLU A 19 -2.574 8.876 1.378 1.00 0.00 C ATOM 220 C GLU A 19 -1.872 9.915 2.247 1.00 0.00 C ATOM 221 O GLU A 19 -2.518 10.699 2.943 1.00 0.00 O ATOM 222 CB GLU A 19 -3.998 8.646 1.889 1.00 0.00 C ATOM 223 CG GLU A 19 -4.071 8.357 3.379 1.00 0.00 C ATOM 224 CD GLU A 19 -5.429 7.834 3.806 1.00 0.00 C ATOM 225 OE1 GLU A 19 -5.980 6.966 3.096 1.00 0.00 O ATOM 226 OE2 GLU A 19 -5.940 8.292 4.849 1.00 0.00 O ATOM 0 H GLU A 19 -2.175 6.920 2.020 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.619 9.253 0.356 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.601 9.527 1.668 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.440 7.812 1.344 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.306 7.627 3.642 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.846 9.268 3.933 1.00 0.00 H new ATOM 233 N LYS A 20 -0.544 9.915 2.203 1.00 0.00 N ATOM 234 CA LYS A 20 0.249 10.856 2.985 1.00 0.00 C ATOM 235 C LYS A 20 0.573 12.103 2.169 1.00 0.00 C ATOM 236 O LYS A 20 0.495 12.090 0.941 1.00 0.00 O ATOM 237 CB LYS A 20 1.544 10.193 3.460 1.00 0.00 C ATOM 238 CG LYS A 20 1.393 9.431 4.765 1.00 0.00 C ATOM 239 CD LYS A 20 1.681 10.318 5.965 1.00 0.00 C ATOM 240 CE LYS A 20 0.580 11.347 6.174 1.00 0.00 C ATOM 241 NZ LYS A 20 0.735 12.070 7.466 1.00 0.00 N ATOM 0 H LYS A 20 0.006 9.273 1.633 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.338 11.154 3.854 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.897 9.509 2.688 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.311 10.958 3.582 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.381 9.033 4.840 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.072 8.578 4.770 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.779 9.702 6.859 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.634 10.827 5.822 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.592 12.064 5.353 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.390 10.851 6.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.034 12.762 7.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.698 11.389 8.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.650 12.565 7.479 1.00 0.00 H new ATOM 255 N SER A 21 0.939 13.178 2.860 1.00 0.00 N ATOM 256 CA SER A 21 1.273 14.434 2.199 1.00 0.00 C ATOM 257 C SER A 21 2.124 15.317 3.107 1.00 0.00 C ATOM 258 O SER A 21 2.081 15.192 4.331 1.00 0.00 O ATOM 259 CB SER A 21 -0.001 15.178 1.795 1.00 0.00 C ATOM 260 OG SER A 21 -0.554 15.878 2.896 1.00 0.00 O ATOM 0 H SER A 21 1.012 13.204 3.877 1.00 0.00 H new ATOM 0 HA SER A 21 1.849 14.201 1.303 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.223 15.878 0.990 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.732 14.469 1.406 1.00 0.00 H new ATOM 0 HG SER A 21 -1.531 15.798 2.878 1.00 0.00 H new ATOM 266 N PHE A 22 2.898 16.209 2.499 1.00 0.00 N ATOM 267 CA PHE A 22 3.761 17.112 3.251 1.00 0.00 C ATOM 268 C PHE A 22 3.894 18.456 2.540 1.00 0.00 C ATOM 269 O PHE A 22 3.808 18.533 1.315 1.00 0.00 O ATOM 270 CB PHE A 22 5.144 16.487 3.446 1.00 0.00 C ATOM 271 CG PHE A 22 5.096 15.050 3.880 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.557 14.080 3.051 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.591 14.669 5.117 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.511 12.757 3.448 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.548 13.347 5.519 1.00 0.00 C ATOM 276 CZ PHE A 22 5.008 12.390 4.683 1.00 0.00 C ATOM 0 H PHE A 22 2.945 16.326 1.487 1.00 0.00 H new ATOM 0 HA PHE A 22 3.305 17.280 4.227 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.701 16.558 2.512 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.694 17.065 4.189 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.168 14.361 2.083 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.015 15.413 5.775 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.087 12.011 2.793 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.936 13.063 6.486 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.974 11.356 4.994 1.00 0.00 H new ATOM 286 N SER A 23 4.102 19.513 3.319 1.00 0.00 N ATOM 287 CA SER A 23 4.242 20.855 2.766 1.00 0.00 C ATOM 288 C SER A 23 5.636 21.058 2.180 1.00 0.00 C ATOM 289 O SER A 23 5.885 22.025 1.461 1.00 0.00 O ATOM 290 CB SER A 23 3.973 21.905 3.845 1.00 0.00 C ATOM 291 OG SER A 23 4.609 23.132 3.532 1.00 0.00 O ATOM 0 H SER A 23 4.177 19.466 4.335 1.00 0.00 H new ATOM 0 HA SER A 23 3.510 20.970 1.967 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.899 22.063 3.943 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.331 21.541 4.808 1.00 0.00 H new ATOM 0 HG SER A 23 4.906 23.118 2.598 1.00 0.00 H new ATOM 297 N GLY A 24 6.543 20.137 2.492 1.00 0.00 N ATOM 298 CA GLY A 24 7.901 20.232 1.989 1.00 0.00 C ATOM 299 C GLY A 24 8.293 19.034 1.148 1.00 0.00 C ATOM 300 O GLY A 24 7.984 17.893 1.495 1.00 0.00 O ATOM 0 H GLY A 24 6.361 19.327 3.084 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.002 21.139 1.393 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.590 20.324 2.828 1.00 0.00 H new ATOM 304 N LYS A 25 8.974 19.291 0.036 1.00 0.00 N ATOM 305 CA LYS A 25 9.409 18.225 -0.859 1.00 0.00 C ATOM 306 C LYS A 25 10.163 17.143 -0.091 1.00 0.00 C ATOM 307 O LYS A 25 9.635 16.057 0.149 1.00 0.00 O ATOM 308 CB LYS A 25 10.299 18.793 -1.967 1.00 0.00 C ATOM 309 CG LYS A 25 11.104 17.736 -2.702 1.00 0.00 C ATOM 310 CD LYS A 25 10.219 16.877 -3.589 1.00 0.00 C ATOM 311 CE LYS A 25 9.890 17.580 -4.897 1.00 0.00 C ATOM 312 NZ LYS A 25 10.908 17.302 -5.947 1.00 0.00 N ATOM 0 H LYS A 25 9.237 20.229 -0.267 1.00 0.00 H new ATOM 0 HA LYS A 25 8.522 17.777 -1.307 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.676 19.327 -2.684 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.983 19.523 -1.534 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.870 18.218 -3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.620 17.103 -1.980 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.720 15.932 -3.799 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.296 16.638 -3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.910 17.256 -5.247 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.829 18.655 -4.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.648 17.799 -6.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.839 17.634 -5.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.949 16.279 -6.129 1.00 0.00 H new ATOM 326 N LEU A 26 11.398 17.448 0.292 1.00 0.00 N ATOM 327 CA LEU A 26 12.224 16.502 1.034 1.00 0.00 C ATOM 328 C LEU A 26 11.369 15.640 1.958 1.00 0.00 C ATOM 329 O LEU A 26 11.341 14.416 1.832 1.00 0.00 O ATOM 330 CB LEU A 26 13.282 17.248 1.848 1.00 0.00 C ATOM 331 CG LEU A 26 14.428 16.398 2.398 1.00 0.00 C ATOM 332 CD1 LEU A 26 13.896 15.328 3.339 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.216 15.766 1.260 1.00 0.00 C ATOM 0 H LEU A 26 11.849 18.343 0.101 1.00 0.00 H new ATOM 0 HA LEU A 26 12.720 15.850 0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.706 18.033 1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.787 17.740 2.685 1.00 0.00 H new ATOM 0 HG LEU A 26 15.098 17.047 2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.726 14.733 3.720 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.376 15.802 4.172 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.204 14.681 2.800 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.028 15.165 1.669 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.556 15.131 0.669 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.630 16.549 0.625 1.00 0.00 H new ATOM 345 N ARG A 27 10.670 16.289 2.884 1.00 0.00 N ATOM 346 CA ARG A 27 9.813 15.582 3.828 1.00 0.00 C ATOM 347 C ARG A 27 9.164 14.368 3.170 1.00 0.00 C ATOM 348 O ARG A 27 9.130 13.280 3.747 1.00 0.00 O ATOM 349 CB ARG A 27 8.733 16.520 4.370 1.00 0.00 C ATOM 350 CG ARG A 27 8.301 16.196 5.791 1.00 0.00 C ATOM 351 CD ARG A 27 9.407 16.493 6.791 1.00 0.00 C ATOM 352 NE ARG A 27 9.345 17.867 7.283 1.00 0.00 N ATOM 353 CZ ARG A 27 9.964 18.886 6.697 1.00 0.00 C ATOM 354 NH1 ARG A 27 10.687 18.687 5.604 1.00 0.00 N ATOM 355 NH2 ARG A 27 9.860 20.107 7.205 1.00 0.00 N ATOM 0 H ARG A 27 10.680 17.302 3.000 1.00 0.00 H new ATOM 0 HA ARG A 27 10.433 15.237 4.655 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.104 17.545 4.337 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.863 16.475 3.715 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.414 16.777 6.044 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.022 15.144 5.857 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.331 15.803 7.631 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.376 16.319 6.323 1.00 0.00 H new ATOM 0 HE ARG A 27 8.796 18.054 8.122 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.769 17.750 5.211 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.161 19.471 5.156 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.305 20.264 8.046 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.336 20.889 6.755 1.00 0.00 H new ATOM 369 N LEU A 28 8.650 14.561 1.961 1.00 0.00 N ATOM 370 CA LEU A 28 8.002 13.482 1.224 1.00 0.00 C ATOM 371 C LEU A 28 8.990 12.361 0.918 1.00 0.00 C ATOM 372 O LEU A 28 8.868 11.251 1.440 1.00 0.00 O ATOM 373 CB LEU A 28 7.401 14.016 -0.077 1.00 0.00 C ATOM 374 CG LEU A 28 7.082 12.972 -1.148 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.729 12.330 -0.882 1.00 0.00 C ATOM 376 CD2 LEU A 28 7.113 13.601 -2.533 1.00 0.00 C ATOM 0 H LEU A 28 8.669 15.455 1.470 1.00 0.00 H new ATOM 0 HA LEU A 28 7.204 13.078 1.847 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.483 14.552 0.164 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.093 14.743 -0.502 1.00 0.00 H new ATOM 0 HG LEU A 28 7.844 12.194 -1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.519 11.590 -1.654 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.743 11.843 0.093 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.954 13.096 -0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.884 12.843 -3.282 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.373 14.400 -2.587 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.104 14.012 -2.724 1.00 0.00 H new ATOM 388 N LEU A 29 9.970 12.657 0.071 1.00 0.00 N ATOM 389 CA LEU A 29 10.982 11.675 -0.302 1.00 0.00 C ATOM 390 C LEU A 29 11.369 10.810 0.893 1.00 0.00 C ATOM 391 O LEU A 29 11.114 9.606 0.910 1.00 0.00 O ATOM 392 CB LEU A 29 12.220 12.377 -0.861 1.00 0.00 C ATOM 393 CG LEU A 29 12.031 13.123 -2.182 1.00 0.00 C ATOM 394 CD1 LEU A 29 11.060 12.375 -3.083 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.541 14.541 -1.929 1.00 0.00 C ATOM 0 H LEU A 29 10.085 13.569 -0.370 1.00 0.00 H new ATOM 0 HA LEU A 29 10.560 11.029 -1.072 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.579 13.086 -0.115 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.005 11.633 -0.997 1.00 0.00 H new ATOM 0 HG LEU A 29 12.995 13.178 -2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.938 12.921 -4.019 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.451 11.379 -3.292 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.094 12.288 -2.585 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.412 15.057 -2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.587 14.508 -1.402 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.272 15.076 -1.323 1.00 0.00 H new ATOM 407 N VAL A 30 11.984 11.433 1.893 1.00 0.00 N ATOM 408 CA VAL A 30 12.404 10.722 3.094 1.00 0.00 C ATOM 409 C VAL A 30 11.300 9.800 3.601 1.00 0.00 C ATOM 410 O VAL A 30 11.567 8.693 4.070 1.00 0.00 O ATOM 411 CB VAL A 30 12.797 11.699 4.218 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.757 12.802 4.354 1.00 0.00 C ATOM 413 CG2 VAL A 30 12.972 10.956 5.533 1.00 0.00 C ATOM 0 H VAL A 30 12.202 12.429 1.895 1.00 0.00 H new ATOM 0 HA VAL A 30 13.275 10.126 2.820 1.00 0.00 H new ATOM 0 HB VAL A 30 13.750 12.160 3.958 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.051 13.483 5.153 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.686 13.352 3.416 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.788 12.362 4.591 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.250 11.662 6.316 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.036 10.466 5.801 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.756 10.206 5.426 1.00 0.00 H new ATOM 423 N HIS A 31 10.058 10.263 3.502 1.00 0.00 N ATOM 424 CA HIS A 31 8.912 9.480 3.949 1.00 0.00 C ATOM 425 C HIS A 31 8.624 8.336 2.980 1.00 0.00 C ATOM 426 O HIS A 31 8.178 7.264 3.387 1.00 0.00 O ATOM 427 CB HIS A 31 7.678 10.372 4.084 1.00 0.00 C ATOM 428 CG HIS A 31 6.385 9.617 4.046 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.804 9.063 5.167 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.559 9.327 3.014 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.678 8.463 4.826 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.506 8.609 3.525 1.00 0.00 N ATOM 0 H HIS A 31 9.820 11.177 3.116 1.00 0.00 H new ATOM 0 HA HIS A 31 9.152 9.056 4.924 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.740 10.923 5.022 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.683 11.108 3.280 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.185 9.109 6.112 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.701 9.608 1.981 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.011 7.942 5.497 1.00 0.00 H new ATOM 440 N GLN A 32 8.881 8.575 1.698 1.00 0.00 N ATOM 441 CA GLN A 32 8.648 7.565 0.672 1.00 0.00 C ATOM 442 C GLN A 32 9.608 6.392 0.835 1.00 0.00 C ATOM 443 O GLN A 32 9.317 5.275 0.407 1.00 0.00 O ATOM 444 CB GLN A 32 8.804 8.178 -0.721 1.00 0.00 C ATOM 445 CG GLN A 32 7.863 9.342 -0.982 1.00 0.00 C ATOM 446 CD GLN A 32 8.064 9.960 -2.352 1.00 0.00 C ATOM 447 OE1 GLN A 32 8.980 10.757 -2.557 1.00 0.00 O ATOM 448 NE2 GLN A 32 7.209 9.593 -3.299 1.00 0.00 N ATOM 0 H GLN A 32 9.250 9.458 1.345 1.00 0.00 H new ATOM 0 HA GLN A 32 7.629 7.195 0.786 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.832 8.518 -0.846 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.630 7.406 -1.470 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.833 8.999 -0.890 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.014 10.105 -0.218 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.465 8.929 -3.085 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.297 9.975 -4.241 1.00 0.00 H new ATOM 457 N ARG A 33 10.754 6.653 1.456 1.00 0.00 N ATOM 458 CA ARG A 33 11.758 5.618 1.674 1.00 0.00 C ATOM 459 C ARG A 33 11.209 4.506 2.562 1.00 0.00 C ATOM 460 O ARG A 33 11.590 3.344 2.425 1.00 0.00 O ATOM 461 CB ARG A 33 13.012 6.221 2.309 1.00 0.00 C ATOM 462 CG ARG A 33 12.994 6.202 3.829 1.00 0.00 C ATOM 463 CD ARG A 33 14.035 7.145 4.411 1.00 0.00 C ATOM 464 NE ARG A 33 15.397 6.701 4.125 1.00 0.00 N ATOM 465 CZ ARG A 33 16.480 7.278 4.633 1.00 0.00 C ATOM 466 NH1 ARG A 33 16.361 8.316 5.449 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.685 6.816 4.326 1.00 0.00 N ATOM 0 H ARG A 33 11.010 7.572 1.817 1.00 0.00 H new ATOM 0 HA ARG A 33 12.019 5.190 0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.886 5.673 1.958 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.123 7.250 1.968 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.004 6.487 4.186 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.181 5.188 4.183 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.887 8.145 4.003 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.896 7.217 5.490 1.00 0.00 H new ATOM 0 HE ARG A 33 15.523 5.904 3.501 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.436 8.673 5.688 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.194 8.757 5.838 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.780 6.017 3.699 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.516 7.260 4.717 1.00 0.00 H new ATOM 481 N MET A 34 10.312 4.871 3.472 1.00 0.00 N ATOM 482 CA MET A 34 9.710 3.903 4.383 1.00 0.00 C ATOM 483 C MET A 34 9.048 2.768 3.609 1.00 0.00 C ATOM 484 O MET A 34 9.039 1.621 4.056 1.00 0.00 O ATOM 485 CB MET A 34 8.682 4.590 5.284 1.00 0.00 C ATOM 486 CG MET A 34 9.287 5.208 6.534 1.00 0.00 C ATOM 487 SD MET A 34 9.780 6.925 6.291 1.00 0.00 S ATOM 488 CE MET A 34 11.434 6.903 6.980 1.00 0.00 C ATOM 0 H MET A 34 9.986 5.829 3.599 1.00 0.00 H new ATOM 0 HA MET A 34 10.502 3.483 5.003 1.00 0.00 H new ATOM 0 HB2 MET A 34 8.173 5.367 4.714 1.00 0.00 H new ATOM 0 HB3 MET A 34 7.925 3.863 5.578 1.00 0.00 H new ATOM 0 HG2 MET A 34 8.564 5.153 7.348 1.00 0.00 H new ATOM 0 HG3 MET A 34 10.156 4.624 6.839 1.00 0.00 H new ATOM 0 HE1 MET A 34 11.926 7.854 6.776 1.00 0.00 H new ATOM 0 HE2 MET A 34 11.377 6.747 8.057 1.00 0.00 H new ATOM 0 HE3 MET A 34 12.007 6.094 6.526 1.00 0.00 H new ATOM 498 N HIS A 35 8.494 3.095 2.445 1.00 0.00 N ATOM 499 CA HIS A 35 7.829 2.102 1.609 1.00 0.00 C ATOM 500 C HIS A 35 8.849 1.289 0.817 1.00 0.00 C ATOM 501 O HIS A 35 8.670 1.042 -0.376 1.00 0.00 O ATOM 502 CB HIS A 35 6.849 2.783 0.653 1.00 0.00 C ATOM 503 CG HIS A 35 5.903 3.723 1.335 1.00 0.00 C ATOM 504 ND1 HIS A 35 4.595 3.396 1.623 1.00 0.00 N ATOM 505 CD2 HIS A 35 6.083 4.986 1.788 1.00 0.00 C ATOM 506 CE1 HIS A 35 4.010 4.418 2.222 1.00 0.00 C ATOM 507 NE2 HIS A 35 4.891 5.396 2.334 1.00 0.00 N ATOM 0 H HIS A 35 8.493 4.040 2.060 1.00 0.00 H new ATOM 0 HA HIS A 35 7.277 1.425 2.261 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.412 3.332 -0.102 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.275 2.019 0.129 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.149 2.505 1.407 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.994 5.564 1.731 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.985 4.449 2.562 1.00 0.00 H new ATOM 515 N THR A 36 9.919 0.875 1.488 1.00 0.00 N ATOM 516 CA THR A 36 10.968 0.092 0.847 1.00 0.00 C ATOM 517 C THR A 36 10.833 -1.388 1.186 1.00 0.00 C ATOM 518 O THR A 36 11.097 -1.803 2.315 1.00 0.00 O ATOM 519 CB THR A 36 12.368 0.578 1.267 1.00 0.00 C ATOM 520 OG1 THR A 36 13.374 -0.228 0.643 1.00 0.00 O ATOM 521 CG2 THR A 36 12.530 0.520 2.778 1.00 0.00 C ATOM 0 H THR A 36 10.082 1.069 2.476 1.00 0.00 H new ATOM 0 HA THR A 36 10.852 0.228 -0.228 1.00 0.00 H new ATOM 0 HB THR A 36 12.481 1.613 0.945 1.00 0.00 H new ATOM 0 HG1 THR A 36 14.261 0.088 0.914 1.00 0.00 H new ATOM 0 HG21 THR A 36 13.526 0.868 3.051 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.782 1.157 3.249 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.398 -0.507 3.119 1.00 0.00 H new ATOM 529 N ARG A 37 10.422 -2.181 0.201 1.00 0.00 N ATOM 530 CA ARG A 37 10.252 -3.616 0.396 1.00 0.00 C ATOM 531 C ARG A 37 10.944 -4.400 -0.715 1.00 0.00 C ATOM 532 O ARG A 37 10.388 -5.361 -1.247 1.00 0.00 O ATOM 533 CB ARG A 37 8.766 -3.974 0.438 1.00 0.00 C ATOM 534 CG ARG A 37 8.004 -3.280 1.556 1.00 0.00 C ATOM 535 CD ARG A 37 8.322 -3.892 2.911 1.00 0.00 C ATOM 536 NE ARG A 37 7.699 -3.153 4.005 1.00 0.00 N ATOM 537 CZ ARG A 37 7.812 -3.499 5.283 1.00 0.00 C ATOM 538 NH1 ARG A 37 8.520 -4.566 5.625 1.00 0.00 N ATOM 539 NH2 ARG A 37 7.215 -2.775 6.222 1.00 0.00 N ATOM 0 H ARG A 37 10.201 -1.854 -0.739 1.00 0.00 H new ATOM 0 HA ARG A 37 10.710 -3.885 1.348 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.311 -3.713 -0.517 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.664 -5.053 0.555 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.257 -2.220 1.566 1.00 0.00 H new ATOM 0 HG3 ARG A 37 6.933 -3.351 1.366 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.979 -4.926 2.931 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.402 -3.911 3.056 1.00 0.00 H new ATOM 0 HE ARG A 37 7.147 -2.326 3.776 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.980 -5.124 4.906 1.00 0.00 H new ATOM 0 HH12 ARG A 37 8.605 -4.829 6.607 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.670 -1.953 5.962 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.302 -3.041 7.203 1.00 0.00 H new ATOM 553 N GLU A 38 12.159 -3.984 -1.059 1.00 0.00 N ATOM 554 CA GLU A 38 12.925 -4.648 -2.107 1.00 0.00 C ATOM 555 C GLU A 38 14.396 -4.758 -1.719 1.00 0.00 C ATOM 556 O GLU A 38 15.121 -3.763 -1.694 1.00 0.00 O ATOM 557 CB GLU A 38 12.790 -3.886 -3.428 1.00 0.00 C ATOM 558 CG GLU A 38 11.546 -4.253 -4.218 1.00 0.00 C ATOM 559 CD GLU A 38 11.137 -3.171 -5.198 1.00 0.00 C ATOM 560 OE1 GLU A 38 11.704 -3.133 -6.310 1.00 0.00 O ATOM 561 OE2 GLU A 38 10.250 -2.363 -4.853 1.00 0.00 O ATOM 0 H GLU A 38 12.634 -3.191 -0.627 1.00 0.00 H new ATOM 0 HA GLU A 38 12.524 -5.654 -2.233 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.776 -2.816 -3.221 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.670 -4.080 -4.041 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.726 -5.181 -4.761 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.724 -4.442 -3.527 1.00 0.00 H new ATOM 568 N LYS A 39 14.832 -5.976 -1.414 1.00 0.00 N ATOM 569 CA LYS A 39 16.216 -6.219 -1.027 1.00 0.00 C ATOM 570 C LYS A 39 17.074 -6.541 -2.247 1.00 0.00 C ATOM 571 O LYS A 39 16.660 -7.265 -3.153 1.00 0.00 O ATOM 572 CB LYS A 39 16.292 -7.369 -0.020 1.00 0.00 C ATOM 573 CG LYS A 39 17.456 -7.255 0.948 1.00 0.00 C ATOM 574 CD LYS A 39 17.353 -8.278 2.067 1.00 0.00 C ATOM 575 CE LYS A 39 18.348 -7.988 3.180 1.00 0.00 C ATOM 576 NZ LYS A 39 17.898 -8.545 4.486 1.00 0.00 N ATOM 0 H LYS A 39 14.246 -6.811 -1.428 1.00 0.00 H new ATOM 0 HA LYS A 39 16.601 -5.311 -0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.362 -7.406 0.547 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.373 -8.311 -0.563 1.00 0.00 H new ATOM 0 HG2 LYS A 39 18.393 -7.396 0.410 1.00 0.00 H new ATOM 0 HG3 LYS A 39 17.480 -6.251 1.372 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.341 -8.275 2.472 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.533 -9.276 1.667 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.318 -8.412 2.919 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.485 -6.911 3.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.603 -8.326 5.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.985 -8.122 4.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.791 -9.576 4.405 1.00 0.00 H new ATOM 590 N PRO A 40 18.298 -5.993 -2.272 1.00 0.00 N ATOM 591 CA PRO A 40 19.240 -6.210 -3.375 1.00 0.00 C ATOM 592 C PRO A 40 19.771 -7.638 -3.410 1.00 0.00 C ATOM 593 O PRO A 40 20.530 -8.006 -4.308 1.00 0.00 O ATOM 594 CB PRO A 40 20.372 -5.225 -3.072 1.00 0.00 C ATOM 595 CG PRO A 40 20.310 -5.018 -1.598 1.00 0.00 C ATOM 596 CD PRO A 40 18.857 -5.121 -1.226 1.00 0.00 C ATOM 0 HA PRO A 40 18.772 -6.057 -4.348 1.00 0.00 H new ATOM 0 HB2 PRO A 40 21.339 -5.628 -3.375 1.00 0.00 H new ATOM 0 HB3 PRO A 40 20.235 -4.287 -3.610 1.00 0.00 H new ATOM 0 HG2 PRO A 40 20.901 -5.769 -1.073 1.00 0.00 H new ATOM 0 HG3 PRO A 40 20.715 -4.044 -1.323 1.00 0.00 H new ATOM 0 HD2 PRO A 40 18.726 -5.550 -0.233 1.00 0.00 H new ATOM 0 HD3 PRO A 40 18.374 -4.144 -1.217 1.00 0.00 H new ATOM 604 N SER A 41 19.369 -8.440 -2.430 1.00 0.00 N ATOM 605 CA SER A 41 19.808 -9.828 -2.347 1.00 0.00 C ATOM 606 C SER A 41 18.821 -10.752 -3.055 1.00 0.00 C ATOM 607 O SER A 41 18.063 -11.477 -2.413 1.00 0.00 O ATOM 608 CB SER A 41 19.961 -10.251 -0.885 1.00 0.00 C ATOM 609 OG SER A 41 18.774 -9.998 -0.154 1.00 0.00 O ATOM 0 H SER A 41 18.739 -8.152 -1.681 1.00 0.00 H new ATOM 0 HA SER A 41 20.775 -9.908 -2.843 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.204 -11.312 -0.834 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.793 -9.711 -0.432 1.00 0.00 H new ATOM 0 HG SER A 41 18.013 -10.413 -0.612 1.00 0.00 H new ATOM 615 N GLY A 42 18.839 -10.720 -4.384 1.00 0.00 N ATOM 616 CA GLY A 42 17.943 -11.559 -5.159 1.00 0.00 C ATOM 617 C GLY A 42 17.398 -10.850 -6.383 1.00 0.00 C ATOM 618 O GLY A 42 17.929 -10.975 -7.487 1.00 0.00 O ATOM 0 H GLY A 42 19.458 -10.128 -4.938 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.472 -12.460 -5.470 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.113 -11.879 -4.529 1.00 0.00 H new ATOM 622 N PRO A 43 16.312 -10.085 -6.194 1.00 0.00 N ATOM 623 CA PRO A 43 15.671 -9.339 -7.281 1.00 0.00 C ATOM 624 C PRO A 43 16.526 -8.175 -7.769 1.00 0.00 C ATOM 625 O PRO A 43 16.921 -7.311 -6.985 1.00 0.00 O ATOM 626 CB PRO A 43 14.379 -8.823 -6.643 1.00 0.00 C ATOM 627 CG PRO A 43 14.676 -8.759 -5.185 1.00 0.00 C ATOM 628 CD PRO A 43 15.627 -9.890 -4.906 1.00 0.00 C ATOM 0 HA PRO A 43 15.509 -9.961 -8.162 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.108 -7.843 -7.035 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.542 -9.491 -6.848 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.121 -7.800 -4.919 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.764 -8.861 -4.596 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.329 -9.638 -4.111 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.099 -10.790 -4.591 1.00 0.00 H new ATOM 636 N SER A 44 16.809 -8.158 -9.067 1.00 0.00 N ATOM 637 CA SER A 44 17.621 -7.101 -9.659 1.00 0.00 C ATOM 638 C SER A 44 16.747 -5.940 -10.124 1.00 0.00 C ATOM 639 O SER A 44 17.092 -4.774 -9.934 1.00 0.00 O ATOM 640 CB SER A 44 18.430 -7.648 -10.836 1.00 0.00 C ATOM 641 OG SER A 44 17.602 -7.870 -11.965 1.00 0.00 O ATOM 0 H SER A 44 16.488 -8.864 -9.729 1.00 0.00 H new ATOM 0 HA SER A 44 18.307 -6.734 -8.896 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.222 -6.945 -11.095 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.914 -8.581 -10.547 1.00 0.00 H new ATOM 0 HG SER A 44 18.143 -8.218 -12.704 1.00 0.00 H new ATOM 647 N SER A 45 15.613 -6.269 -10.734 1.00 0.00 N ATOM 648 CA SER A 45 14.690 -5.255 -11.231 1.00 0.00 C ATOM 649 C SER A 45 13.712 -4.831 -10.140 1.00 0.00 C ATOM 650 O SER A 45 13.501 -5.551 -9.165 1.00 0.00 O ATOM 651 CB SER A 45 13.922 -5.785 -12.443 1.00 0.00 C ATOM 652 OG SER A 45 13.529 -4.726 -13.300 1.00 0.00 O ATOM 0 H SER A 45 15.311 -7.230 -10.896 1.00 0.00 H new ATOM 0 HA SER A 45 15.272 -4.384 -11.532 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.546 -6.490 -12.993 1.00 0.00 H new ATOM 0 HB3 SER A 45 13.041 -6.333 -12.108 1.00 0.00 H new ATOM 0 HG SER A 45 13.041 -5.090 -14.068 1.00 0.00 H new ATOM 658 N GLY A 46 13.117 -3.654 -10.312 1.00 0.00 N ATOM 659 CA GLY A 46 12.168 -3.152 -9.335 1.00 0.00 C ATOM 660 C GLY A 46 11.959 -1.655 -9.446 1.00 0.00 C ATOM 661 O GLY A 46 10.813 -1.209 -9.451 1.00 0.00 O ATOM 0 H GLY A 46 13.275 -3.039 -11.110 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.213 -3.660 -9.467 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.522 -3.393 -8.332 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 200 3.862 7.165 2.219 1.00 0.00 ZN