USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 310 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 HIS :FLIP no HE2:sc= -0.103 F(o=-3.4,f=1.1) USER MOD Set 1.2: A 27 SER OG : rot 149:sc= 1.2 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 23 SER OG : rot 180:sc= 0 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 35:sc= 1.01 USER MOD Single : A 5 SER OG : rot 14:sc= 0.68 USER MOD Single : A 6 SER OG : rot 22:sc= 0.861 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00336 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.154 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.769 X(o=-0.77,f=-1.2) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 19:sc= 0.49 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.945 -25.650 13.380 1.00 0.00 N ATOM 2 CA GLY A 1 8.462 -24.437 12.747 1.00 0.00 C ATOM 3 C GLY A 1 6.950 -24.338 12.759 1.00 0.00 C ATOM 4 O GLY A 1 6.259 -25.230 12.266 1.00 0.00 O ATOM 0 H1 GLY A 1 9.984 -25.669 13.346 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.631 -25.673 14.371 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.566 -26.478 12.878 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.883 -23.572 13.258 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.817 -24.403 11.717 1.00 0.00 H new ATOM 8 N SER A 2 6.433 -23.252 13.326 1.00 0.00 N ATOM 9 CA SER A 2 4.992 -23.043 13.406 1.00 0.00 C ATOM 10 C SER A 2 4.615 -21.656 12.894 1.00 0.00 C ATOM 11 O SER A 2 5.227 -20.656 13.271 1.00 0.00 O ATOM 12 CB SER A 2 4.510 -23.217 14.847 1.00 0.00 C ATOM 13 OG SER A 2 3.094 -23.254 14.910 1.00 0.00 O ATOM 0 H SER A 2 6.991 -22.503 13.737 1.00 0.00 H new ATOM 0 HA SER A 2 4.506 -23.788 12.776 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.920 -24.138 15.262 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.883 -22.397 15.460 1.00 0.00 H new ATOM 0 HG SER A 2 2.811 -23.368 15.841 1.00 0.00 H new ATOM 19 N SER A 3 3.604 -21.604 12.034 1.00 0.00 N ATOM 20 CA SER A 3 3.146 -20.341 11.467 1.00 0.00 C ATOM 21 C SER A 3 1.759 -20.493 10.850 1.00 0.00 C ATOM 22 O SER A 3 1.454 -21.507 10.223 1.00 0.00 O ATOM 23 CB SER A 3 4.135 -19.844 10.410 1.00 0.00 C ATOM 24 OG SER A 3 5.175 -19.084 11.002 1.00 0.00 O ATOM 0 H SER A 3 3.086 -22.422 11.714 1.00 0.00 H new ATOM 0 HA SER A 3 3.088 -19.609 12.273 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.560 -20.694 9.877 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.610 -19.236 9.673 1.00 0.00 H new ATOM 0 HG SER A 3 5.396 -19.460 11.880 1.00 0.00 H new ATOM 30 N GLY A 4 0.923 -19.476 11.032 1.00 0.00 N ATOM 31 CA GLY A 4 -0.422 -19.515 10.488 1.00 0.00 C ATOM 32 C GLY A 4 -1.316 -18.439 11.073 1.00 0.00 C ATOM 33 O GLY A 4 -1.589 -18.433 12.273 1.00 0.00 O ATOM 0 H GLY A 4 1.153 -18.626 11.546 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.376 -19.396 9.405 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.861 -20.493 10.683 1.00 0.00 H new ATOM 37 N SER A 5 -1.770 -17.524 10.223 1.00 0.00 N ATOM 38 CA SER A 5 -2.634 -16.434 10.662 1.00 0.00 C ATOM 39 C SER A 5 -3.466 -15.898 9.502 1.00 0.00 C ATOM 40 O SER A 5 -3.052 -15.963 8.344 1.00 0.00 O ATOM 41 CB SER A 5 -1.797 -15.305 11.269 1.00 0.00 C ATOM 42 OG SER A 5 -1.326 -15.656 12.558 1.00 0.00 O ATOM 0 H SER A 5 -1.554 -17.516 9.226 1.00 0.00 H new ATOM 0 HA SER A 5 -3.312 -16.824 11.421 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.952 -15.084 10.617 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.397 -14.397 11.332 1.00 0.00 H new ATOM 0 HG SER A 5 -1.448 -16.618 12.700 1.00 0.00 H new ATOM 48 N SER A 6 -4.643 -15.368 9.821 1.00 0.00 N ATOM 49 CA SER A 6 -5.536 -14.824 8.805 1.00 0.00 C ATOM 50 C SER A 6 -6.558 -13.879 9.431 1.00 0.00 C ATOM 51 O SER A 6 -7.422 -14.301 10.198 1.00 0.00 O ATOM 52 CB SER A 6 -6.255 -15.956 8.069 1.00 0.00 C ATOM 53 OG SER A 6 -7.219 -16.575 8.902 1.00 0.00 O ATOM 0 H SER A 6 -5.000 -15.304 10.774 1.00 0.00 H new ATOM 0 HA SER A 6 -4.935 -14.261 8.091 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.741 -15.562 7.176 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.528 -16.697 7.736 1.00 0.00 H new ATOM 0 HG SER A 6 -7.475 -15.959 9.619 1.00 0.00 H new ATOM 59 N GLY A 7 -6.452 -12.597 9.096 1.00 0.00 N ATOM 60 CA GLY A 7 -7.371 -11.611 9.633 1.00 0.00 C ATOM 61 C GLY A 7 -8.611 -11.447 8.776 1.00 0.00 C ATOM 62 O GLY A 7 -8.741 -10.470 8.038 1.00 0.00 O ATOM 0 H GLY A 7 -5.746 -12.224 8.462 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.666 -11.904 10.641 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.861 -10.651 9.717 1.00 0.00 H new ATOM 66 N THR A 8 -9.526 -12.408 8.872 1.00 0.00 N ATOM 67 CA THR A 8 -10.760 -12.367 8.098 1.00 0.00 C ATOM 68 C THR A 8 -11.330 -10.955 8.045 1.00 0.00 C ATOM 69 O THR A 8 -11.492 -10.301 9.075 1.00 0.00 O ATOM 70 CB THR A 8 -11.822 -13.316 8.684 1.00 0.00 C ATOM 71 OG1 THR A 8 -11.258 -14.615 8.892 1.00 0.00 O ATOM 72 CG2 THR A 8 -13.024 -13.422 7.758 1.00 0.00 C ATOM 0 H THR A 8 -9.435 -13.223 9.478 1.00 0.00 H new ATOM 0 HA THR A 8 -10.510 -12.692 7.088 1.00 0.00 H new ATOM 0 HB THR A 8 -12.154 -12.908 9.639 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.940 -15.211 9.266 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.760 -14.098 8.193 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.470 -12.436 7.626 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.705 -13.808 6.790 1.00 0.00 H new ATOM 80 N GLY A 9 -11.635 -10.489 6.837 1.00 0.00 N ATOM 81 CA GLY A 9 -12.185 -9.156 6.674 1.00 0.00 C ATOM 82 C GLY A 9 -11.358 -8.299 5.735 1.00 0.00 C ATOM 83 O GLY A 9 -10.908 -7.216 6.108 1.00 0.00 O ATOM 0 H GLY A 9 -11.511 -11.011 5.969 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.203 -9.230 6.292 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.245 -8.669 7.647 1.00 0.00 H new ATOM 87 N GLU A 10 -11.157 -8.786 4.514 1.00 0.00 N ATOM 88 CA GLU A 10 -10.377 -8.057 3.521 1.00 0.00 C ATOM 89 C GLU A 10 -11.131 -6.822 3.036 1.00 0.00 C ATOM 90 O GLU A 10 -12.346 -6.716 3.204 1.00 0.00 O ATOM 91 CB GLU A 10 -10.046 -8.965 2.334 1.00 0.00 C ATOM 92 CG GLU A 10 -9.178 -8.297 1.281 1.00 0.00 C ATOM 93 CD GLU A 10 -8.638 -9.281 0.261 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.621 -9.943 0.557 1.00 0.00 O ATOM 95 OE2 GLU A 10 -9.231 -9.388 -0.833 1.00 0.00 O ATOM 0 H GLU A 10 -11.523 -9.681 4.189 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.449 -7.733 3.992 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.537 -9.857 2.700 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.975 -9.296 1.870 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.760 -7.531 0.769 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.345 -7.792 1.769 1.00 0.00 H new ATOM 102 N LYS A 11 -10.400 -5.889 2.435 1.00 0.00 N ATOM 103 CA LYS A 11 -10.997 -4.661 1.924 1.00 0.00 C ATOM 104 C LYS A 11 -10.780 -4.534 0.420 1.00 0.00 C ATOM 105 O LYS A 11 -9.826 -5.074 -0.141 1.00 0.00 O ATOM 106 CB LYS A 11 -10.404 -3.445 2.640 1.00 0.00 C ATOM 107 CG LYS A 11 -10.694 -3.416 4.131 1.00 0.00 C ATOM 108 CD LYS A 11 -12.124 -2.987 4.412 1.00 0.00 C ATOM 109 CE LYS A 11 -12.308 -2.580 5.866 1.00 0.00 C ATOM 110 NZ LYS A 11 -13.729 -2.691 6.297 1.00 0.00 N ATOM 0 H LYS A 11 -9.393 -5.960 2.290 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.069 -4.701 2.116 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.325 -3.435 2.488 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.799 -2.537 2.184 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.519 -4.404 4.556 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.004 -2.731 4.624 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.389 -2.152 3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.804 -3.805 4.173 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.685 -3.210 6.501 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.966 -1.554 6.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.813 -2.405 7.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.320 -2.070 5.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.048 -3.675 6.191 1.00 0.00 H new ATOM 124 N PRO A 12 -11.683 -3.803 -0.250 1.00 0.00 N ATOM 125 CA PRO A 12 -11.609 -3.588 -1.698 1.00 0.00 C ATOM 126 C PRO A 12 -10.444 -2.687 -2.092 1.00 0.00 C ATOM 127 O PRO A 12 -10.177 -2.481 -3.276 1.00 0.00 O ATOM 128 CB PRO A 12 -12.943 -2.910 -2.024 1.00 0.00 C ATOM 129 CG PRO A 12 -13.352 -2.249 -0.753 1.00 0.00 C ATOM 130 CD PRO A 12 -12.845 -3.131 0.354 1.00 0.00 C ATOM 0 HA PRO A 12 -11.444 -4.519 -2.240 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.832 -2.184 -2.830 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.687 -3.637 -2.350 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.928 -1.248 -0.680 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.435 -2.141 -0.701 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.562 -2.551 1.232 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.601 -3.847 0.675 1.00 0.00 H new ATOM 138 N TYR A 13 -9.752 -2.152 -1.092 1.00 0.00 N ATOM 139 CA TYR A 13 -8.615 -1.271 -1.334 1.00 0.00 C ATOM 140 C TYR A 13 -7.424 -1.669 -0.468 1.00 0.00 C ATOM 141 O TYR A 13 -7.577 -1.975 0.714 1.00 0.00 O ATOM 142 CB TYR A 13 -9.001 0.182 -1.053 1.00 0.00 C ATOM 143 CG TYR A 13 -10.296 0.603 -1.711 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.323 1.013 -3.038 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.493 0.588 -1.005 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.504 1.399 -3.642 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.679 0.971 -1.601 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.679 1.376 -2.920 1.00 0.00 C ATOM 149 OH TYR A 13 -13.858 1.758 -3.518 1.00 0.00 O ATOM 0 H TYR A 13 -9.958 -2.313 -0.106 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.328 -1.368 -2.381 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.088 0.324 0.024 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.199 0.835 -1.397 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.405 1.030 -3.607 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.496 0.271 0.028 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.507 1.717 -4.674 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.600 0.954 -1.038 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.592 1.683 -2.873 1.00 0.00 H new ATOM 159 N GLU A 14 -6.237 -1.660 -1.066 1.00 0.00 N ATOM 160 CA GLU A 14 -5.018 -2.020 -0.350 1.00 0.00 C ATOM 161 C GLU A 14 -3.788 -1.451 -1.050 1.00 0.00 C ATOM 162 O GLU A 14 -3.421 -1.889 -2.141 1.00 0.00 O ATOM 163 CB GLU A 14 -4.897 -3.541 -0.239 1.00 0.00 C ATOM 164 CG GLU A 14 -3.918 -3.997 0.831 1.00 0.00 C ATOM 165 CD GLU A 14 -4.135 -5.440 1.244 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.251 -5.764 1.701 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.189 -6.244 1.110 1.00 0.00 O ATOM 0 H GLU A 14 -6.093 -1.408 -2.044 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.075 -1.593 0.651 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.880 -3.961 -0.023 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.583 -3.943 -1.202 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.900 -3.878 0.461 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.016 -3.354 1.706 1.00 0.00 H new ATOM 174 N CYS A 15 -3.154 -0.470 -0.415 1.00 0.00 N ATOM 175 CA CYS A 15 -1.966 0.162 -0.975 1.00 0.00 C ATOM 176 C CYS A 15 -0.867 -0.868 -1.220 1.00 0.00 C ATOM 177 O CYS A 15 -0.667 -1.781 -0.418 1.00 0.00 O ATOM 178 CB CYS A 15 -1.455 1.257 -0.037 1.00 0.00 C ATOM 179 SG CYS A 15 -0.617 2.633 -0.886 1.00 0.00 S ATOM 0 H CYS A 15 -3.444 -0.096 0.488 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.239 0.610 -1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.295 1.654 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.765 0.813 0.680 1.00 0.00 H new ATOM 184 N SER A 16 -0.157 -0.714 -2.333 1.00 0.00 N ATOM 185 CA SER A 16 0.920 -1.632 -2.686 1.00 0.00 C ATOM 186 C SER A 16 2.283 -0.998 -2.421 1.00 0.00 C ATOM 187 O SER A 16 3.160 -1.614 -1.816 1.00 0.00 O ATOM 188 CB SER A 16 0.811 -2.039 -4.157 1.00 0.00 C ATOM 189 OG SER A 16 1.064 -0.936 -5.011 1.00 0.00 O ATOM 0 H SER A 16 -0.308 0.038 -3.006 1.00 0.00 H new ATOM 0 HA SER A 16 0.825 -2.521 -2.063 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.521 -2.838 -4.370 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.185 -2.436 -4.355 1.00 0.00 H new ATOM 0 HG SER A 16 0.990 -1.222 -5.945 1.00 0.00 H new ATOM 195 N VAL A 17 2.453 0.237 -2.880 1.00 0.00 N ATOM 196 CA VAL A 17 3.707 0.957 -2.694 1.00 0.00 C ATOM 197 C VAL A 17 4.273 0.721 -1.298 1.00 0.00 C ATOM 198 O VAL A 17 5.483 0.574 -1.123 1.00 0.00 O ATOM 199 CB VAL A 17 3.524 2.470 -2.913 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.461 2.791 -4.399 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.276 2.965 -2.199 1.00 0.00 C ATOM 0 H VAL A 17 1.737 0.761 -3.384 1.00 0.00 H new ATOM 0 HA VAL A 17 4.406 0.573 -3.437 1.00 0.00 H new ATOM 0 HB VAL A 17 4.385 2.987 -2.490 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.331 3.865 -4.534 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.387 2.474 -4.879 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.620 2.265 -4.850 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.163 4.036 -2.365 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.402 2.443 -2.589 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.367 2.771 -1.130 1.00 0.00 H new ATOM 211 N CYS A 18 3.390 0.687 -0.305 1.00 0.00 N ATOM 212 CA CYS A 18 3.799 0.469 1.077 1.00 0.00 C ATOM 213 C CYS A 18 3.166 -0.801 1.638 1.00 0.00 C ATOM 214 O CYS A 18 3.803 -1.550 2.378 1.00 0.00 O ATOM 215 CB CYS A 18 3.411 1.671 1.941 1.00 0.00 C ATOM 216 SG CYS A 18 1.629 2.045 1.936 1.00 0.00 S ATOM 0 H CYS A 18 2.385 0.808 -0.433 1.00 0.00 H new ATOM 0 HA CYS A 18 4.883 0.352 1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.730 1.486 2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.956 2.548 1.591 1.00 0.00 H new ATOM 221 N GLY A 19 1.908 -1.036 1.280 1.00 0.00 N ATOM 222 CA GLY A 19 1.209 -2.216 1.757 1.00 0.00 C ATOM 223 C GLY A 19 0.092 -1.877 2.723 1.00 0.00 C ATOM 224 O GLY A 19 -0.403 -2.746 3.441 1.00 0.00 O ATOM 0 H GLY A 19 1.360 -0.431 0.668 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.797 -2.759 0.906 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.919 -2.882 2.247 1.00 0.00 H new ATOM 228 N LYS A 20 -0.307 -0.609 2.743 1.00 0.00 N ATOM 229 CA LYS A 20 -1.373 -0.156 3.628 1.00 0.00 C ATOM 230 C LYS A 20 -2.734 -0.632 3.129 1.00 0.00 C ATOM 231 O LYS A 20 -2.888 -0.987 1.961 1.00 0.00 O ATOM 232 CB LYS A 20 -1.362 1.371 3.734 1.00 0.00 C ATOM 233 CG LYS A 20 -1.849 1.891 5.075 1.00 0.00 C ATOM 234 CD LYS A 20 -0.706 2.039 6.065 1.00 0.00 C ATOM 235 CE LYS A 20 -0.445 0.742 6.813 1.00 0.00 C ATOM 236 NZ LYS A 20 0.250 0.979 8.109 1.00 0.00 N ATOM 0 H LYS A 20 0.093 0.123 2.156 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.198 -0.584 4.615 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.348 1.732 3.560 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.988 1.786 2.944 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.338 2.855 4.936 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.597 1.209 5.481 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.197 2.343 5.536 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.940 2.830 6.777 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.391 0.232 6.996 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.159 0.080 6.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.410 0.070 8.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.164 1.443 7.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.338 1.590 8.712 1.00 0.00 H new ATOM 250 N ALA A 21 -3.719 -0.634 4.022 1.00 0.00 N ATOM 251 CA ALA A 21 -5.067 -1.063 3.671 1.00 0.00 C ATOM 252 C ALA A 21 -6.103 -0.041 4.125 1.00 0.00 C ATOM 253 O ALA A 21 -5.965 0.570 5.186 1.00 0.00 O ATOM 254 CB ALA A 21 -5.363 -2.425 4.280 1.00 0.00 C ATOM 0 H ALA A 21 -3.608 -0.343 4.993 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.126 -1.143 2.586 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.373 -2.733 4.010 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.648 -3.156 3.902 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.281 -2.364 5.365 1.00 0.00 H new ATOM 260 N PHE A 22 -7.142 0.142 3.317 1.00 0.00 N ATOM 261 CA PHE A 22 -8.201 1.092 3.635 1.00 0.00 C ATOM 262 C PHE A 22 -9.564 0.546 3.219 1.00 0.00 C ATOM 263 O PHE A 22 -9.655 -0.480 2.544 1.00 0.00 O ATOM 264 CB PHE A 22 -7.942 2.430 2.940 1.00 0.00 C ATOM 265 CG PHE A 22 -6.575 2.990 3.211 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.501 2.651 2.404 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.364 3.856 4.272 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.241 3.166 2.649 1.00 0.00 C ATOM 269 CE2 PHE A 22 -5.107 4.373 4.522 1.00 0.00 C ATOM 270 CZ PHE A 22 -4.044 4.027 3.711 1.00 0.00 C ATOM 0 H PHE A 22 -7.273 -0.356 2.436 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.204 1.246 4.714 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.067 2.302 1.865 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.692 3.151 3.265 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.650 1.977 1.574 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.191 4.130 4.910 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.413 2.895 2.011 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.956 5.048 5.352 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.061 4.429 3.907 1.00 0.00 H new ATOM 280 N SER A 23 -10.622 1.239 3.628 1.00 0.00 N ATOM 281 CA SER A 23 -11.981 0.822 3.302 1.00 0.00 C ATOM 282 C SER A 23 -12.539 1.645 2.144 1.00 0.00 C ATOM 283 O SER A 23 -13.241 1.122 1.278 1.00 0.00 O ATOM 284 CB SER A 23 -12.888 0.964 4.526 1.00 0.00 C ATOM 285 OG SER A 23 -14.181 0.446 4.266 1.00 0.00 O ATOM 0 H SER A 23 -10.564 2.091 4.185 1.00 0.00 H new ATOM 0 HA SER A 23 -11.951 -0.225 3.000 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.446 0.439 5.373 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.963 2.015 4.807 1.00 0.00 H new ATOM 0 HG SER A 23 -14.741 0.547 5.064 1.00 0.00 H new ATOM 291 N HIS A 24 -12.221 2.935 2.136 1.00 0.00 N ATOM 292 CA HIS A 24 -12.689 3.831 1.085 1.00 0.00 C ATOM 293 C HIS A 24 -11.516 4.392 0.287 1.00 0.00 C ATOM 294 O HIS A 24 -10.509 4.813 0.857 1.00 0.00 O ATOM 295 CB HIS A 24 -13.504 4.976 1.687 1.00 0.00 C ATOM 296 CG HIS A 24 -13.200 5.234 3.131 1.00 0.00 C ATOM 297 ND1 HIS A 24 -13.528 4.536 4.243 1.00 0.00 N flip ATOM 298 CD2 HIS A 24 -12.475 6.324 3.564 1.00 0.00 C flip ATOM 299 CE1 HIS A 24 -13.000 5.209 5.317 1.00 0.00 C flip ATOM 300 NE2 HIS A 24 -12.369 6.284 4.880 1.00 0.00 N flip ATOM 0 H HIS A 24 -11.641 3.383 2.845 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.325 3.258 0.410 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.314 5.885 1.116 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -14.565 4.750 1.583 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -14.067 3.671 4.277 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.059 7.090 2.927 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -13.087 4.908 6.351 1.00 0.00 H new ATOM 308 N ARG A 25 -11.653 4.392 -1.035 1.00 0.00 N ATOM 309 CA ARG A 25 -10.604 4.899 -1.912 1.00 0.00 C ATOM 310 C ARG A 25 -10.217 6.325 -1.530 1.00 0.00 C ATOM 311 O ARG A 25 -9.069 6.733 -1.699 1.00 0.00 O ATOM 312 CB ARG A 25 -11.063 4.857 -3.370 1.00 0.00 C ATOM 313 CG ARG A 25 -9.921 4.911 -4.371 1.00 0.00 C ATOM 314 CD ARG A 25 -10.303 4.258 -5.690 1.00 0.00 C ATOM 315 NE ARG A 25 -9.487 4.744 -6.799 1.00 0.00 N ATOM 316 CZ ARG A 25 -9.562 5.980 -7.279 1.00 0.00 C ATOM 317 NH1 ARG A 25 -10.411 6.851 -6.750 1.00 0.00 N ATOM 318 NH2 ARG A 25 -8.786 6.348 -8.291 1.00 0.00 N ATOM 0 H ARG A 25 -12.480 4.047 -1.522 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.729 4.260 -1.796 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.636 3.945 -3.535 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.736 5.694 -3.554 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.639 5.949 -4.546 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.047 4.409 -3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.192 3.177 -5.605 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.354 4.454 -5.900 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.823 4.099 -7.228 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.009 6.572 -5.972 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.466 7.799 -7.121 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.132 5.681 -8.701 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.844 7.297 -8.659 1.00 0.00 H new ATOM 332 N GLN A 26 -11.185 7.076 -1.014 1.00 0.00 N ATOM 333 CA GLN A 26 -10.945 8.457 -0.610 1.00 0.00 C ATOM 334 C GLN A 26 -9.796 8.540 0.389 1.00 0.00 C ATOM 335 O GLN A 26 -8.898 9.370 0.249 1.00 0.00 O ATOM 336 CB GLN A 26 -12.212 9.058 0.001 1.00 0.00 C ATOM 337 CG GLN A 26 -12.305 10.568 -0.154 1.00 0.00 C ATOM 338 CD GLN A 26 -11.885 11.040 -1.532 1.00 0.00 C ATOM 339 OE1 GLN A 26 -10.710 11.320 -1.774 1.00 0.00 O ATOM 340 NE2 GLN A 26 -12.844 11.130 -2.446 1.00 0.00 N ATOM 0 H GLN A 26 -12.141 6.752 -0.866 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.672 9.027 -1.498 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -13.084 8.599 -0.466 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.249 8.807 1.061 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -13.329 10.887 0.038 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.676 11.046 0.597 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -13.805 10.888 -2.203 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.620 11.441 -3.391 1.00 0.00 H new ATOM 349 N SER A 27 -9.831 7.674 1.397 1.00 0.00 N ATOM 350 CA SER A 27 -8.794 7.653 2.422 1.00 0.00 C ATOM 351 C SER A 27 -7.476 7.138 1.851 1.00 0.00 C ATOM 352 O SER A 27 -6.399 7.603 2.227 1.00 0.00 O ATOM 353 CB SER A 27 -9.229 6.778 3.599 1.00 0.00 C ATOM 354 OG SER A 27 -9.886 7.547 4.591 1.00 0.00 O ATOM 0 H SER A 27 -10.566 6.978 1.526 1.00 0.00 H new ATOM 0 HA SER A 27 -8.644 8.674 2.773 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.895 5.991 3.245 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.358 6.287 4.033 1.00 0.00 H new ATOM 0 HG SER A 27 -10.558 6.994 5.041 1.00 0.00 H new ATOM 360 N LEU A 28 -7.569 6.175 0.941 1.00 0.00 N ATOM 361 CA LEU A 28 -6.385 5.595 0.317 1.00 0.00 C ATOM 362 C LEU A 28 -5.652 6.632 -0.528 1.00 0.00 C ATOM 363 O LEU A 28 -4.424 6.716 -0.498 1.00 0.00 O ATOM 364 CB LEU A 28 -6.776 4.398 -0.552 1.00 0.00 C ATOM 365 CG LEU A 28 -5.747 3.960 -1.594 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.458 3.518 -0.919 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.308 2.841 -2.460 1.00 0.00 C ATOM 0 H LEU A 28 -8.452 5.779 0.619 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.716 5.258 1.109 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.983 3.552 0.103 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.706 4.637 -1.068 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.523 4.812 -2.236 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.738 3.210 -1.677 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.046 4.347 -0.343 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.665 2.680 -0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.562 2.542 -3.196 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.561 1.987 -1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.203 3.192 -2.973 1.00 0.00 H new ATOM 379 N SER A 29 -6.413 7.422 -1.279 1.00 0.00 N ATOM 380 CA SER A 29 -5.836 8.453 -2.133 1.00 0.00 C ATOM 381 C SER A 29 -4.993 9.427 -1.315 1.00 0.00 C ATOM 382 O SER A 29 -3.779 9.520 -1.498 1.00 0.00 O ATOM 383 CB SER A 29 -6.941 9.212 -2.871 1.00 0.00 C ATOM 384 OG SER A 29 -6.402 10.034 -3.891 1.00 0.00 O ATOM 0 H SER A 29 -7.431 7.367 -1.313 1.00 0.00 H new ATOM 0 HA SER A 29 -5.190 7.965 -2.863 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.646 8.503 -3.306 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.500 9.824 -2.164 1.00 0.00 H new ATOM 0 HG SER A 29 -7.129 10.507 -4.348 1.00 0.00 H new ATOM 390 N VAL A 30 -5.647 10.151 -0.413 1.00 0.00 N ATOM 391 CA VAL A 30 -4.959 11.118 0.435 1.00 0.00 C ATOM 392 C VAL A 30 -3.732 10.497 1.093 1.00 0.00 C ATOM 393 O VAL A 30 -2.739 11.179 1.348 1.00 0.00 O ATOM 394 CB VAL A 30 -5.892 11.668 1.530 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.135 12.610 2.454 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.090 12.368 0.907 1.00 0.00 C ATOM 0 H VAL A 30 -6.652 10.087 -0.250 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.645 11.938 -0.211 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.258 10.831 2.125 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.811 12.988 3.221 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.313 12.073 2.927 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.738 13.445 1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.738 12.750 1.695 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.746 13.196 0.287 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.645 11.660 0.292 1.00 0.00 H new ATOM 406 N HIS A 31 -3.806 9.198 1.364 1.00 0.00 N ATOM 407 CA HIS A 31 -2.700 8.484 1.992 1.00 0.00 C ATOM 408 C HIS A 31 -1.527 8.342 1.026 1.00 0.00 C ATOM 409 O HIS A 31 -0.411 8.766 1.325 1.00 0.00 O ATOM 410 CB HIS A 31 -3.158 7.103 2.462 1.00 0.00 C ATOM 411 CG HIS A 31 -2.070 6.074 2.450 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.098 5.996 3.426 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.803 5.077 1.575 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.280 4.996 3.150 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.686 4.421 2.032 1.00 0.00 N ATOM 0 H HIS A 31 -4.620 8.618 1.159 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.370 9.062 2.855 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.557 7.186 3.473 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.974 6.764 1.824 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.023 6.614 4.234 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.364 4.841 0.683 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.575 4.699 3.738 1.00 0.00 H new ATOM 423 N GLN A 32 -1.789 7.742 -0.131 1.00 0.00 N ATOM 424 CA GLN A 32 -0.754 7.544 -1.139 1.00 0.00 C ATOM 425 C GLN A 32 0.135 8.778 -1.257 1.00 0.00 C ATOM 426 O GLN A 32 1.290 8.685 -1.674 1.00 0.00 O ATOM 427 CB GLN A 32 -1.387 7.225 -2.494 1.00 0.00 C ATOM 428 CG GLN A 32 -1.977 5.826 -2.577 1.00 0.00 C ATOM 429 CD GLN A 32 -2.378 5.444 -3.988 1.00 0.00 C ATOM 430 OE1 GLN A 32 -1.565 4.934 -4.760 1.00 0.00 O ATOM 431 NE2 GLN A 32 -3.637 5.689 -4.333 1.00 0.00 N ATOM 0 H GLN A 32 -2.708 7.385 -0.393 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.135 6.702 -0.828 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.171 7.954 -2.700 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.634 7.339 -3.273 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.249 5.106 -2.203 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.849 5.765 -1.926 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.277 6.113 -3.661 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.964 5.453 -5.270 1.00 0.00 H new ATOM 440 N ARG A 33 -0.411 9.932 -0.888 1.00 0.00 N ATOM 441 CA ARG A 33 0.332 11.184 -0.954 1.00 0.00 C ATOM 442 C ARG A 33 1.622 11.094 -0.145 1.00 0.00 C ATOM 443 O ARG A 33 2.684 11.519 -0.602 1.00 0.00 O ATOM 444 CB ARG A 33 -0.528 12.340 -0.437 1.00 0.00 C ATOM 445 CG ARG A 33 -1.881 12.446 -1.121 1.00 0.00 C ATOM 446 CD ARG A 33 -2.681 13.626 -0.593 1.00 0.00 C ATOM 447 NE ARG A 33 -1.971 14.890 -0.764 1.00 0.00 N ATOM 448 CZ ARG A 33 -2.554 16.080 -0.670 1.00 0.00 C ATOM 449 NH1 ARG A 33 -3.850 16.167 -0.406 1.00 0.00 N ATOM 450 NH2 ARG A 33 -1.840 17.185 -0.838 1.00 0.00 N ATOM 0 H ARG A 33 -1.365 10.026 -0.540 1.00 0.00 H new ATOM 0 HA ARG A 33 0.590 11.370 -1.997 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.681 12.217 0.635 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.014 13.275 -0.576 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.739 12.553 -2.196 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.442 11.525 -0.964 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.639 13.675 -1.111 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.898 13.473 0.464 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.972 14.858 -0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.402 15.319 -0.275 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.296 17.082 -0.334 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.842 17.122 -1.040 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.289 18.098 -0.766 1.00 0.00 H new ATOM 464 N ILE A 34 1.522 10.540 1.058 1.00 0.00 N ATOM 465 CA ILE A 34 2.681 10.394 1.930 1.00 0.00 C ATOM 466 C ILE A 34 3.889 9.876 1.157 1.00 0.00 C ATOM 467 O ILE A 34 5.034 10.077 1.564 1.00 0.00 O ATOM 468 CB ILE A 34 2.388 9.438 3.102 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.342 7.991 2.608 1.00 0.00 C ATOM 470 CG2 ILE A 34 1.078 9.815 3.777 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.216 6.976 3.723 1.00 0.00 C ATOM 0 H ILE A 34 0.651 10.185 1.451 1.00 0.00 H new ATOM 0 HA ILE A 34 2.903 11.385 2.327 1.00 0.00 H new ATOM 0 HB ILE A 34 3.190 9.527 3.834 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.500 7.875 1.925 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.247 7.781 2.037 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.884 9.131 4.603 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.145 10.834 4.158 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.265 9.751 3.054 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.189 5.972 3.300 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.071 7.064 4.394 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.297 7.160 4.280 1.00 0.00 H new ATOM 483 N HIS A 35 3.627 9.210 0.037 1.00 0.00 N ATOM 484 CA HIS A 35 4.693 8.665 -0.796 1.00 0.00 C ATOM 485 C HIS A 35 5.205 9.714 -1.779 1.00 0.00 C ATOM 486 O HIS A 35 5.726 9.380 -2.843 1.00 0.00 O ATOM 487 CB HIS A 35 4.196 7.436 -1.558 1.00 0.00 C ATOM 488 CG HIS A 35 3.372 6.506 -0.721 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.792 6.016 0.497 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.144 5.978 -0.934 1.00 0.00 C ATOM 491 CE1 HIS A 35 2.860 5.226 0.997 1.00 0.00 C ATOM 492 NE2 HIS A 35 1.848 5.186 0.148 1.00 0.00 N ATOM 0 H HIS A 35 2.686 9.035 -0.315 1.00 0.00 H new ATOM 0 HA HIS A 35 5.515 8.371 -0.144 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.604 7.763 -2.413 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.054 6.892 -1.954 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.684 6.230 0.943 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.514 6.148 -1.795 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.915 4.702 1.940 1.00 0.00 H new ATOM 500 N SER A 36 5.052 10.983 -1.415 1.00 0.00 N ATOM 501 CA SER A 36 5.495 12.081 -2.266 1.00 0.00 C ATOM 502 C SER A 36 6.782 12.700 -1.730 1.00 0.00 C ATOM 503 O SER A 36 6.981 12.795 -0.520 1.00 0.00 O ATOM 504 CB SER A 36 4.404 13.150 -2.364 1.00 0.00 C ATOM 505 OG SER A 36 4.874 14.296 -3.052 1.00 0.00 O ATOM 0 H SER A 36 4.625 11.276 -0.537 1.00 0.00 H new ATOM 0 HA SER A 36 5.692 11.680 -3.260 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.536 12.742 -2.881 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.075 13.432 -1.364 1.00 0.00 H new ATOM 0 HG SER A 36 4.158 14.963 -3.103 1.00 0.00 H new ATOM 511 N GLY A 37 7.654 13.119 -2.642 1.00 0.00 N ATOM 512 CA GLY A 37 8.912 13.723 -2.242 1.00 0.00 C ATOM 513 C GLY A 37 9.639 14.370 -3.404 1.00 0.00 C ATOM 514 O GLY A 37 9.694 13.813 -4.500 1.00 0.00 O ATOM 0 H GLY A 37 7.512 13.051 -3.650 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.724 14.472 -1.473 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.552 12.962 -1.796 1.00 0.00 H new ATOM 518 N LYS A 38 10.199 15.551 -3.166 1.00 0.00 N ATOM 519 CA LYS A 38 10.927 16.276 -4.200 1.00 0.00 C ATOM 520 C LYS A 38 12.086 15.442 -4.737 1.00 0.00 C ATOM 521 O LYS A 38 12.177 15.186 -5.938 1.00 0.00 O ATOM 522 CB LYS A 38 11.452 17.604 -3.648 1.00 0.00 C ATOM 523 CG LYS A 38 11.979 18.542 -4.720 1.00 0.00 C ATOM 524 CD LYS A 38 10.847 19.240 -5.455 1.00 0.00 C ATOM 525 CE LYS A 38 11.375 20.290 -6.422 1.00 0.00 C ATOM 526 NZ LYS A 38 11.790 21.534 -5.717 1.00 0.00 N ATOM 0 H LYS A 38 10.162 16.027 -2.265 1.00 0.00 H new ATOM 0 HA LYS A 38 10.238 16.478 -5.020 1.00 0.00 H new ATOM 0 HB2 LYS A 38 10.651 18.103 -3.102 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.248 17.401 -2.931 1.00 0.00 H new ATOM 0 HG2 LYS A 38 12.632 19.286 -4.264 1.00 0.00 H new ATOM 0 HG3 LYS A 38 12.584 17.980 -5.431 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.258 18.504 -6.002 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.179 19.711 -4.734 1.00 0.00 H new ATOM 0 HE2 LYS A 38 12.224 19.883 -6.971 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.605 20.528 -7.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.144 22.224 -6.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.974 21.936 -5.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.543 21.312 -5.035 1.00 0.00 H new ATOM 540 N LYS A 39 12.969 15.019 -3.839 1.00 0.00 N ATOM 541 CA LYS A 39 14.121 14.211 -4.221 1.00 0.00 C ATOM 542 C LYS A 39 13.689 13.001 -5.043 1.00 0.00 C ATOM 543 O LYS A 39 12.581 12.485 -4.896 1.00 0.00 O ATOM 544 CB LYS A 39 14.881 13.750 -2.975 1.00 0.00 C ATOM 545 CG LYS A 39 14.132 12.714 -2.154 1.00 0.00 C ATOM 546 CD LYS A 39 15.018 12.109 -1.078 1.00 0.00 C ATOM 547 CE LYS A 39 16.066 11.182 -1.674 1.00 0.00 C ATOM 548 NZ LYS A 39 16.613 10.238 -0.661 1.00 0.00 N ATOM 0 H LYS A 39 12.909 15.222 -2.841 1.00 0.00 H new ATOM 0 HA LYS A 39 14.779 14.827 -4.834 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.842 13.335 -3.279 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.092 14.616 -2.347 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.260 13.176 -1.691 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.764 11.925 -2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.511 12.906 -0.521 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.403 11.556 -0.368 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.626 10.617 -2.496 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.879 11.775 -2.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.324 9.624 -1.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.056 10.776 0.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.842 9.654 -0.279 1.00 0.00 H new ATOM 562 N PRO A 40 14.583 12.536 -5.928 1.00 0.00 N ATOM 563 CA PRO A 40 14.317 11.380 -6.789 1.00 0.00 C ATOM 564 C PRO A 40 14.266 10.073 -6.005 1.00 0.00 C ATOM 565 O PRO A 40 15.258 9.658 -5.406 1.00 0.00 O ATOM 566 CB PRO A 40 15.503 11.378 -7.756 1.00 0.00 C ATOM 567 CG PRO A 40 16.596 12.071 -7.018 1.00 0.00 C ATOM 568 CD PRO A 40 15.923 13.103 -6.155 1.00 0.00 C ATOM 0 HA PRO A 40 13.348 11.453 -7.282 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.791 10.362 -8.027 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.259 11.898 -8.682 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.165 11.366 -6.412 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.298 12.538 -7.709 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.459 13.255 -5.218 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.871 14.071 -6.653 1.00 0.00 H new ATOM 576 N SER A 41 13.104 9.428 -6.014 1.00 0.00 N ATOM 577 CA SER A 41 12.923 8.169 -5.301 1.00 0.00 C ATOM 578 C SER A 41 13.456 6.998 -6.122 1.00 0.00 C ATOM 579 O SER A 41 13.130 6.853 -7.300 1.00 0.00 O ATOM 580 CB SER A 41 11.444 7.949 -4.979 1.00 0.00 C ATOM 581 OG SER A 41 11.242 6.701 -4.339 1.00 0.00 O ATOM 0 H SER A 41 12.274 9.756 -6.507 1.00 0.00 H new ATOM 0 HA SER A 41 13.486 8.223 -4.369 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.085 8.753 -4.337 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.859 7.989 -5.898 1.00 0.00 H new ATOM 0 HG SER A 41 10.289 6.585 -4.142 1.00 0.00 H new ATOM 587 N GLY A 42 14.278 6.166 -5.491 1.00 0.00 N ATOM 588 CA GLY A 42 14.843 5.019 -6.177 1.00 0.00 C ATOM 589 C GLY A 42 15.980 5.400 -7.104 1.00 0.00 C ATOM 590 O GLY A 42 16.580 6.467 -6.978 1.00 0.00 O ATOM 0 H GLY A 42 14.563 6.266 -4.517 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.204 4.301 -5.441 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.061 4.522 -6.751 1.00 0.00 H new ATOM 594 N PRO A 43 16.292 4.513 -8.060 1.00 0.00 N ATOM 595 CA PRO A 43 17.368 4.739 -9.029 1.00 0.00 C ATOM 596 C PRO A 43 17.027 5.841 -10.027 1.00 0.00 C ATOM 597 O PRO A 43 15.885 6.297 -10.096 1.00 0.00 O ATOM 598 CB PRO A 43 17.491 3.391 -9.744 1.00 0.00 C ATOM 599 CG PRO A 43 16.150 2.761 -9.598 1.00 0.00 C ATOM 600 CD PRO A 43 15.619 3.220 -8.268 1.00 0.00 C ATOM 0 HA PRO A 43 18.289 5.067 -8.546 1.00 0.00 H new ATOM 0 HB2 PRO A 43 17.755 3.522 -10.793 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.269 2.774 -9.295 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.487 3.063 -10.408 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.223 1.674 -9.635 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.535 3.329 -8.284 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.856 2.511 -7.474 1.00 0.00 H new ATOM 608 N SER A 44 18.023 6.264 -10.798 1.00 0.00 N ATOM 609 CA SER A 44 17.828 7.315 -11.790 1.00 0.00 C ATOM 610 C SER A 44 17.730 6.726 -13.194 1.00 0.00 C ATOM 611 O SER A 44 18.582 5.942 -13.611 1.00 0.00 O ATOM 612 CB SER A 44 18.977 8.324 -11.727 1.00 0.00 C ATOM 613 OG SER A 44 20.191 7.743 -12.171 1.00 0.00 O ATOM 0 H SER A 44 18.973 5.895 -10.755 1.00 0.00 H new ATOM 0 HA SER A 44 16.892 7.826 -11.563 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.738 9.191 -12.343 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.094 8.683 -10.704 1.00 0.00 H new ATOM 0 HG SER A 44 20.909 8.408 -12.123 1.00 0.00 H new ATOM 619 N SER A 45 16.684 7.111 -13.918 1.00 0.00 N ATOM 620 CA SER A 45 16.471 6.619 -15.274 1.00 0.00 C ATOM 621 C SER A 45 16.737 5.119 -15.356 1.00 0.00 C ATOM 622 O SER A 45 17.355 4.637 -16.304 1.00 0.00 O ATOM 623 CB SER A 45 17.376 7.363 -16.258 1.00 0.00 C ATOM 624 OG SER A 45 18.738 7.253 -15.881 1.00 0.00 O ATOM 0 H SER A 45 15.971 7.762 -13.588 1.00 0.00 H new ATOM 0 HA SER A 45 15.430 6.801 -15.540 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.239 6.958 -17.261 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.090 8.414 -16.297 1.00 0.00 H new ATOM 0 HG SER A 45 18.848 6.496 -15.269 1.00 0.00 H new ATOM 630 N GLY A 46 16.265 4.385 -14.352 1.00 0.00 N ATOM 631 CA GLY A 46 16.461 2.947 -14.329 1.00 0.00 C ATOM 632 C GLY A 46 17.868 2.547 -14.728 1.00 0.00 C ATOM 633 O GLY A 46 18.824 3.125 -14.213 1.00 0.00 O ATOM 0 H GLY A 46 15.751 4.760 -13.555 1.00 0.00 H new ATOM 0 HA2 GLY A 46 16.250 2.571 -13.328 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.747 2.475 -15.004 1.00 0.00 H new TER 637 GLY A 46 HETATM 638 ZN ZN A 201 0.792 3.677 0.739 1.00 0.00 ZN