USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 312 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 36 SER OG : rot 180:sc= 0.0437 USER MOD Set 1.2: A 39 LYS NZ :NH3+ -120:sc= 0.0423 (180deg=-0.118) 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 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc=-0.000643 X(o=-0.00064,f=-0.4) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -5.17! C(o=-5.2!,f=-6.3!) USER MOD Single : A 40 SER OG : rot 180:sc= 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.275 -18.973 5.821 1.00 0.00 N ATOM 2 CA GLY A 1 -8.146 -17.848 5.537 1.00 0.00 C ATOM 3 C GLY A 1 -7.478 -16.514 5.805 1.00 0.00 C ATOM 4 O GLY A 1 -7.452 -15.640 4.939 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.779 -19.861 5.622 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.426 -18.915 5.223 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.995 -18.951 6.822 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.460 -17.890 4.494 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.047 -17.928 6.145 1.00 0.00 H new ATOM 8 N SER A 2 -6.937 -16.357 7.009 1.00 0.00 N ATOM 9 CA SER A 2 -6.270 -15.118 7.391 1.00 0.00 C ATOM 10 C SER A 2 -4.763 -15.223 7.175 1.00 0.00 C ATOM 11 O SER A 2 -4.109 -16.114 7.717 1.00 0.00 O ATOM 12 CB SER A 2 -6.565 -14.785 8.855 1.00 0.00 C ATOM 13 OG SER A 2 -6.446 -13.394 9.096 1.00 0.00 O ATOM 0 H SER A 2 -6.948 -17.072 7.736 1.00 0.00 H new ATOM 0 HA SER A 2 -6.655 -14.318 6.759 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.571 -15.117 9.111 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.876 -15.329 9.501 1.00 0.00 H new ATOM 0 HG SER A 2 -6.641 -13.207 10.038 1.00 0.00 H new ATOM 19 N SER A 3 -4.220 -14.306 6.381 1.00 0.00 N ATOM 20 CA SER A 3 -2.791 -14.297 6.090 1.00 0.00 C ATOM 21 C SER A 3 -2.188 -12.925 6.372 1.00 0.00 C ATOM 22 O SER A 3 -2.849 -11.899 6.214 1.00 0.00 O ATOM 23 CB SER A 3 -2.544 -14.686 4.631 1.00 0.00 C ATOM 24 OG SER A 3 -3.214 -13.803 3.748 1.00 0.00 O ATOM 0 H SER A 3 -4.748 -13.560 5.928 1.00 0.00 H new ATOM 0 HA SER A 3 -2.308 -15.027 6.740 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.474 -14.671 4.423 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.887 -15.706 4.460 1.00 0.00 H new ATOM 0 HG SER A 3 -3.039 -14.072 2.822 1.00 0.00 H new ATOM 30 N GLY A 4 -0.926 -12.914 6.791 1.00 0.00 N ATOM 31 CA GLY A 4 -0.253 -11.663 7.089 1.00 0.00 C ATOM 32 C GLY A 4 0.808 -11.317 6.063 1.00 0.00 C ATOM 33 O GLY A 4 0.810 -11.855 4.957 1.00 0.00 O ATOM 0 H GLY A 4 -0.358 -13.750 6.929 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.988 -10.860 7.132 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.207 -11.727 8.075 1.00 0.00 H new ATOM 37 N SER A 5 1.711 -10.414 6.431 1.00 0.00 N ATOM 38 CA SER A 5 2.779 -9.992 5.532 1.00 0.00 C ATOM 39 C SER A 5 4.146 -10.200 6.178 1.00 0.00 C ATOM 40 O SER A 5 4.285 -10.131 7.399 1.00 0.00 O ATOM 41 CB SER A 5 2.602 -8.521 5.150 1.00 0.00 C ATOM 42 OG SER A 5 2.509 -7.702 6.303 1.00 0.00 O ATOM 0 H SER A 5 1.725 -9.961 7.345 1.00 0.00 H new ATOM 0 HA SER A 5 2.725 -10.603 4.631 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.443 -8.197 4.537 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.703 -8.405 4.544 1.00 0.00 H new ATOM 0 HG SER A 5 2.398 -6.767 6.032 1.00 0.00 H new ATOM 48 N SER A 6 5.153 -10.455 5.348 1.00 0.00 N ATOM 49 CA SER A 6 6.509 -10.677 5.837 1.00 0.00 C ATOM 50 C SER A 6 7.520 -10.574 4.699 1.00 0.00 C ATOM 51 O SER A 6 7.538 -11.405 3.792 1.00 0.00 O ATOM 52 CB SER A 6 6.614 -12.049 6.506 1.00 0.00 C ATOM 53 OG SER A 6 7.622 -12.054 7.501 1.00 0.00 O ATOM 0 H SER A 6 5.055 -10.513 4.334 1.00 0.00 H new ATOM 0 HA SER A 6 6.735 -9.904 6.572 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.656 -12.314 6.953 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.836 -12.807 5.755 1.00 0.00 H new ATOM 0 HG SER A 6 7.669 -12.941 7.915 1.00 0.00 H new ATOM 59 N GLY A 7 8.361 -9.546 4.754 1.00 0.00 N ATOM 60 CA GLY A 7 9.364 -9.352 3.723 1.00 0.00 C ATOM 61 C GLY A 7 10.657 -8.781 4.272 1.00 0.00 C ATOM 62 O GLY A 7 11.038 -9.069 5.407 1.00 0.00 O ATOM 0 H GLY A 7 8.366 -8.844 5.494 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.569 -10.305 3.236 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.970 -8.682 2.959 1.00 0.00 H new ATOM 66 N SER A 8 11.334 -7.972 3.465 1.00 0.00 N ATOM 67 CA SER A 8 12.595 -7.364 3.874 1.00 0.00 C ATOM 68 C SER A 8 12.615 -5.875 3.539 1.00 0.00 C ATOM 69 O SER A 8 11.673 -5.348 2.948 1.00 0.00 O ATOM 70 CB SER A 8 13.770 -8.067 3.192 1.00 0.00 C ATOM 71 OG SER A 8 14.941 -7.990 3.986 1.00 0.00 O ATOM 0 H SER A 8 11.031 -7.722 2.524 1.00 0.00 H new ATOM 0 HA SER A 8 12.690 -7.477 4.954 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.517 -9.112 3.011 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.956 -7.611 2.219 1.00 0.00 H new ATOM 0 HG SER A 8 15.677 -8.448 3.529 1.00 0.00 H new ATOM 77 N GLY A 9 13.696 -5.203 3.921 1.00 0.00 N ATOM 78 CA GLY A 9 13.819 -3.782 3.654 1.00 0.00 C ATOM 79 C GLY A 9 15.101 -3.439 2.920 1.00 0.00 C ATOM 80 O GLY A 9 16.011 -2.842 3.493 1.00 0.00 O ATOM 0 H GLY A 9 14.489 -5.617 4.411 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.965 -3.451 3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.785 -3.234 4.596 1.00 0.00 H new ATOM 84 N GLU A 10 15.172 -3.820 1.648 1.00 0.00 N ATOM 85 CA GLU A 10 16.353 -3.551 0.836 1.00 0.00 C ATOM 86 C GLU A 10 16.147 -2.312 -0.030 1.00 0.00 C ATOM 87 O GLU A 10 16.480 -2.308 -1.216 1.00 0.00 O ATOM 88 CB GLU A 10 16.677 -4.757 -0.049 1.00 0.00 C ATOM 89 CG GLU A 10 16.900 -6.041 0.732 1.00 0.00 C ATOM 90 CD GLU A 10 17.466 -7.155 -0.128 1.00 0.00 C ATOM 91 OE1 GLU A 10 16.675 -7.823 -0.828 1.00 0.00 O ATOM 92 OE2 GLU A 10 18.697 -7.360 -0.101 1.00 0.00 O ATOM 0 H GLU A 10 14.427 -4.315 1.158 1.00 0.00 H new ATOM 0 HA GLU A 10 17.191 -3.368 1.509 1.00 0.00 H new ATOM 0 HB2 GLU A 10 15.861 -4.908 -0.756 1.00 0.00 H new ATOM 0 HB3 GLU A 10 17.570 -4.538 -0.635 1.00 0.00 H new ATOM 0 HG2 GLU A 10 17.581 -5.845 1.560 1.00 0.00 H new ATOM 0 HG3 GLU A 10 15.955 -6.367 1.166 1.00 0.00 H new ATOM 99 N ARG A 11 15.596 -1.262 0.570 1.00 0.00 N ATOM 100 CA ARG A 11 15.344 -0.017 -0.146 1.00 0.00 C ATOM 101 C ARG A 11 15.633 1.189 0.743 1.00 0.00 C ATOM 102 O ARG A 11 15.621 1.103 1.971 1.00 0.00 O ATOM 103 CB ARG A 11 13.895 0.030 -0.634 1.00 0.00 C ATOM 104 CG ARG A 11 13.700 -0.557 -2.022 1.00 0.00 C ATOM 105 CD ARG A 11 13.467 -2.059 -1.963 1.00 0.00 C ATOM 106 NE ARG A 11 12.057 -2.386 -1.770 1.00 0.00 N ATOM 107 CZ ARG A 11 11.523 -3.558 -2.096 1.00 0.00 C ATOM 108 NH1 ARG A 11 12.278 -4.510 -2.627 1.00 0.00 N ATOM 109 NH2 ARG A 11 10.231 -3.781 -1.889 1.00 0.00 N ATOM 0 H ARG A 11 15.315 -1.249 1.551 1.00 0.00 H new ATOM 0 HA ARG A 11 16.011 0.020 -1.007 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.265 -0.511 0.072 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.555 1.065 -0.636 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.851 -0.075 -2.506 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.577 -0.347 -2.634 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.823 -2.518 -2.886 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.053 -2.485 -1.149 1.00 0.00 H new ATOM 0 HE ARG A 11 11.449 -1.676 -1.363 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.272 -4.344 -2.786 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.865 -5.409 -2.876 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.647 -3.052 -1.479 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.822 -4.681 -2.140 1.00 0.00 H new ATOM 123 N PRO A 12 15.898 2.341 0.109 1.00 0.00 N ATOM 124 CA PRO A 12 16.195 3.587 0.823 1.00 0.00 C ATOM 125 C PRO A 12 14.972 4.150 1.539 1.00 0.00 C ATOM 126 O PRO A 12 15.092 4.784 2.588 1.00 0.00 O ATOM 127 CB PRO A 12 16.645 4.535 -0.292 1.00 0.00 C ATOM 128 CG PRO A 12 15.993 4.009 -1.523 1.00 0.00 C ATOM 129 CD PRO A 12 15.929 2.516 -1.353 1.00 0.00 C ATOM 0 HA PRO A 12 16.940 3.442 1.605 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.337 5.560 -0.088 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.730 4.542 -0.391 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.995 4.431 -1.647 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.565 4.276 -2.412 1.00 0.00 H new ATOM 0 HD2 PRO A 12 15.042 2.095 -1.827 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.793 2.023 -1.799 1.00 0.00 H new ATOM 137 N PHE A 13 13.796 3.912 0.968 1.00 0.00 N ATOM 138 CA PHE A 13 12.551 4.396 1.553 1.00 0.00 C ATOM 139 C PHE A 13 11.581 3.244 1.799 1.00 0.00 C ATOM 140 O PHE A 13 11.739 2.156 1.244 1.00 0.00 O ATOM 141 CB PHE A 13 11.903 5.437 0.637 1.00 0.00 C ATOM 142 CG PHE A 13 12.651 6.738 0.584 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.779 6.872 -0.210 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.228 7.827 1.329 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.470 8.068 -0.262 1.00 0.00 C ATOM 146 CE2 PHE A 13 12.914 9.025 1.281 1.00 0.00 C ATOM 147 CZ PHE A 13 14.037 9.146 0.486 1.00 0.00 C ATOM 0 H PHE A 13 13.679 3.387 0.101 1.00 0.00 H new ATOM 0 HA PHE A 13 12.785 4.861 2.511 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.831 5.028 -0.371 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.885 5.626 0.978 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.122 6.032 -0.795 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.352 7.738 1.954 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.347 8.160 -0.886 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.572 9.867 1.865 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.576 10.081 0.449 1.00 0.00 H new ATOM 157 N LYS A 14 10.578 3.491 2.634 1.00 0.00 N ATOM 158 CA LYS A 14 9.581 2.476 2.954 1.00 0.00 C ATOM 159 C LYS A 14 8.278 3.120 3.417 1.00 0.00 C ATOM 160 O LYS A 14 8.279 4.224 3.962 1.00 0.00 O ATOM 161 CB LYS A 14 10.111 1.536 4.039 1.00 0.00 C ATOM 162 CG LYS A 14 9.365 0.214 4.116 1.00 0.00 C ATOM 163 CD LYS A 14 9.498 -0.421 5.490 1.00 0.00 C ATOM 164 CE LYS A 14 9.360 -1.934 5.419 1.00 0.00 C ATOM 165 NZ LYS A 14 10.642 -2.591 5.041 1.00 0.00 N ATOM 0 H LYS A 14 10.434 4.386 3.102 1.00 0.00 H new ATOM 0 HA LYS A 14 9.381 1.901 2.050 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.166 1.338 3.852 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.047 2.037 5.005 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.311 0.376 3.889 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.753 -0.468 3.360 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.466 -0.162 5.920 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.735 -0.016 6.155 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.028 -2.314 6.385 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.590 -2.195 4.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.506 -3.621 5.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.946 -2.248 4.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.370 -2.363 5.748 1.00 0.00 H new ATOM 179 N CYS A 15 7.168 2.423 3.197 1.00 0.00 N ATOM 180 CA CYS A 15 5.858 2.926 3.593 1.00 0.00 C ATOM 181 C CYS A 15 5.429 2.333 4.931 1.00 0.00 C ATOM 182 O CYS A 15 5.589 1.137 5.172 1.00 0.00 O ATOM 183 CB CYS A 15 4.818 2.598 2.520 1.00 0.00 C ATOM 184 SG CYS A 15 3.097 2.900 3.036 1.00 0.00 S ATOM 0 H CYS A 15 7.150 1.508 2.747 1.00 0.00 H new ATOM 0 HA CYS A 15 5.929 4.008 3.702 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.029 3.192 1.631 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.922 1.551 2.236 1.00 0.00 H new ATOM 189 N ASN A 16 4.883 3.179 5.799 1.00 0.00 N ATOM 190 CA ASN A 16 4.431 2.739 7.114 1.00 0.00 C ATOM 191 C ASN A 16 2.972 2.294 7.067 1.00 0.00 C ATOM 192 O ASN A 16 2.516 1.537 7.923 1.00 0.00 O ATOM 193 CB ASN A 16 4.599 3.864 8.137 1.00 0.00 C ATOM 194 CG ASN A 16 4.283 3.412 9.550 1.00 0.00 C ATOM 195 OD1 ASN A 16 4.626 2.300 9.950 1.00 0.00 O ATOM 196 ND2 ASN A 16 3.624 4.277 10.313 1.00 0.00 N ATOM 0 H ASN A 16 4.743 4.173 5.615 1.00 0.00 H new ATOM 0 HA ASN A 16 5.043 1.889 7.415 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.622 4.237 8.098 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.946 4.695 7.870 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.382 4.030 11.273 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.360 5.188 9.939 1.00 0.00 H new ATOM 203 N GLU A 17 2.246 2.769 6.059 1.00 0.00 N ATOM 204 CA GLU A 17 0.839 2.419 5.901 1.00 0.00 C ATOM 205 C GLU A 17 0.671 0.916 5.704 1.00 0.00 C ATOM 206 O GLU A 17 -0.038 0.254 6.463 1.00 0.00 O ATOM 207 CB GLU A 17 0.235 3.172 4.713 1.00 0.00 C ATOM 208 CG GLU A 17 0.537 4.661 4.718 1.00 0.00 C ATOM 209 CD GLU A 17 -0.316 5.426 5.711 1.00 0.00 C ATOM 210 OE1 GLU A 17 -0.028 5.347 6.924 1.00 0.00 O ATOM 211 OE2 GLU A 17 -1.271 6.102 5.277 1.00 0.00 O ATOM 0 H GLU A 17 2.608 3.396 5.341 1.00 0.00 H new ATOM 0 HA GLU A 17 0.314 2.709 6.811 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.613 2.737 3.788 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.846 3.029 4.715 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.590 4.814 4.956 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.374 5.064 3.719 1.00 0.00 H new ATOM 218 N CYS A 18 1.327 0.382 4.679 1.00 0.00 N ATOM 219 CA CYS A 18 1.251 -1.043 4.380 1.00 0.00 C ATOM 220 C CYS A 18 2.622 -1.700 4.509 1.00 0.00 C ATOM 221 O CYS A 18 2.755 -2.772 5.097 1.00 0.00 O ATOM 222 CB CYS A 18 0.700 -1.260 2.969 1.00 0.00 C ATOM 223 SG CYS A 18 1.769 -0.609 1.645 1.00 0.00 S ATOM 0 H CYS A 18 1.918 0.915 4.041 1.00 0.00 H new ATOM 0 HA CYS A 18 0.577 -1.505 5.102 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.551 -2.328 2.809 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.279 -0.787 2.896 1.00 0.00 H new ATOM 228 N GLY A 19 3.640 -1.048 3.955 1.00 0.00 N ATOM 229 CA GLY A 19 4.987 -1.583 4.019 1.00 0.00 C ATOM 230 C GLY A 19 5.663 -1.617 2.663 1.00 0.00 C ATOM 231 O GLY A 19 6.628 -2.354 2.459 1.00 0.00 O ATOM 0 H GLY A 19 3.555 -0.159 3.463 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.582 -0.978 4.703 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.955 -2.592 4.431 1.00 0.00 H new ATOM 235 N LYS A 20 5.156 -0.817 1.731 1.00 0.00 N ATOM 236 CA LYS A 20 5.716 -0.757 0.386 1.00 0.00 C ATOM 237 C LYS A 20 7.137 -0.203 0.412 1.00 0.00 C ATOM 238 O LYS A 20 7.538 0.459 1.369 1.00 0.00 O ATOM 239 CB LYS A 20 4.836 0.111 -0.517 1.00 0.00 C ATOM 240 CG LYS A 20 5.250 0.083 -1.978 1.00 0.00 C ATOM 241 CD LYS A 20 4.960 -1.266 -2.614 1.00 0.00 C ATOM 242 CE LYS A 20 3.505 -1.379 -3.043 1.00 0.00 C ATOM 243 NZ LYS A 20 3.266 -2.586 -3.882 1.00 0.00 N ATOM 0 H LYS A 20 4.358 -0.201 1.883 1.00 0.00 H new ATOM 0 HA LYS A 20 5.747 -1.771 -0.013 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.802 -0.225 -0.434 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.866 1.140 -0.159 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.720 0.864 -2.522 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.314 0.304 -2.060 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.608 -1.408 -3.479 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.195 -2.061 -1.906 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.868 -1.419 -2.159 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.221 -0.487 -3.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.263 -2.627 -4.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.855 -2.536 -4.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.513 -3.439 -3.341 1.00 0.00 H new ATOM 257 N GLY A 21 7.894 -0.478 -0.645 1.00 0.00 N ATOM 258 CA GLY A 21 9.262 0.001 -0.723 1.00 0.00 C ATOM 259 C GLY A 21 9.616 0.522 -2.102 1.00 0.00 C ATOM 260 O GLY A 21 9.176 -0.026 -3.113 1.00 0.00 O ATOM 0 H GLY A 21 7.585 -1.024 -1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.408 0.794 0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.943 -0.808 -0.458 1.00 0.00 H new ATOM 264 N PHE A 22 10.412 1.585 -2.145 1.00 0.00 N ATOM 265 CA PHE A 22 10.823 2.183 -3.410 1.00 0.00 C ATOM 266 C PHE A 22 12.282 2.626 -3.354 1.00 0.00 C ATOM 267 O PHE A 22 12.912 2.591 -2.298 1.00 0.00 O ATOM 268 CB PHE A 22 9.928 3.376 -3.749 1.00 0.00 C ATOM 269 CG PHE A 22 8.469 3.028 -3.830 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.717 2.866 -2.678 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.850 2.864 -5.059 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.375 2.545 -2.750 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.508 2.543 -5.137 1.00 0.00 C ATOM 274 CZ PHE A 22 5.769 2.385 -3.981 1.00 0.00 C ATOM 0 H PHE A 22 10.786 2.050 -1.318 1.00 0.00 H new ATOM 0 HA PHE A 22 10.721 1.428 -4.190 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.067 4.150 -2.994 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.246 3.799 -4.702 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.185 2.992 -1.713 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.423 2.988 -5.966 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.800 2.419 -1.844 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.038 2.416 -6.101 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.720 2.137 -4.039 1.00 0.00 H new ATOM 284 N GLY A 23 12.813 3.042 -4.500 1.00 0.00 N ATOM 285 CA GLY A 23 14.193 3.485 -4.561 1.00 0.00 C ATOM 286 C GLY A 23 14.329 4.984 -4.382 1.00 0.00 C ATOM 287 O GLY A 23 15.169 5.451 -3.612 1.00 0.00 O ATOM 0 H GLY A 23 12.311 3.080 -5.387 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.769 2.976 -3.788 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.622 3.196 -5.521 1.00 0.00 H new ATOM 291 N ARG A 24 13.501 5.741 -5.095 1.00 0.00 N ATOM 292 CA ARG A 24 13.535 7.196 -5.013 1.00 0.00 C ATOM 293 C ARG A 24 12.444 7.714 -4.080 1.00 0.00 C ATOM 294 O ARG A 24 11.459 7.024 -3.818 1.00 0.00 O ATOM 295 CB ARG A 24 13.365 7.811 -6.404 1.00 0.00 C ATOM 296 CG ARG A 24 14.348 7.274 -7.431 1.00 0.00 C ATOM 297 CD ARG A 24 15.772 7.709 -7.120 1.00 0.00 C ATOM 298 NE ARG A 24 16.734 7.149 -8.065 1.00 0.00 N ATOM 299 CZ ARG A 24 18.026 7.458 -8.068 1.00 0.00 C ATOM 300 NH1 ARG A 24 18.508 8.316 -7.179 1.00 0.00 N ATOM 301 NH2 ARG A 24 18.840 6.906 -8.960 1.00 0.00 N ATOM 0 H ARG A 24 12.799 5.371 -5.736 1.00 0.00 H new ATOM 0 HA ARG A 24 14.504 7.489 -4.609 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.349 7.624 -6.753 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.483 8.892 -6.331 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.295 6.185 -7.452 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.067 7.626 -8.424 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.832 8.797 -7.144 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.034 7.397 -6.109 1.00 0.00 H new ATOM 0 HE ARG A 24 16.396 6.484 -8.761 1.00 0.00 H new ATOM 0 HH11 ARG A 24 17.886 8.740 -6.491 1.00 0.00 H new ATOM 0 HH12 ARG A 24 19.500 8.551 -7.184 1.00 0.00 H new ATOM 0 HH21 ARG A 24 18.473 6.244 -9.644 1.00 0.00 H new ATOM 0 HH22 ARG A 24 19.832 7.144 -8.961 1.00 0.00 H new ATOM 315 N ARG A 25 12.628 8.932 -3.581 1.00 0.00 N ATOM 316 CA ARG A 25 11.661 9.541 -2.676 1.00 0.00 C ATOM 317 C ARG A 25 10.333 9.787 -3.385 1.00 0.00 C ATOM 318 O ARG A 25 9.278 9.363 -2.913 1.00 0.00 O ATOM 319 CB ARG A 25 12.208 10.858 -2.123 1.00 0.00 C ATOM 320 CG ARG A 25 11.550 11.293 -0.824 1.00 0.00 C ATOM 321 CD ARG A 25 10.036 11.357 -0.960 1.00 0.00 C ATOM 322 NE ARG A 25 9.451 12.378 -0.095 1.00 0.00 N ATOM 323 CZ ARG A 25 8.197 12.341 0.341 1.00 0.00 C ATOM 324 NH1 ARG A 25 7.401 11.338 -0.005 1.00 0.00 N ATOM 325 NH2 ARG A 25 7.737 13.307 1.126 1.00 0.00 N ATOM 0 H ARG A 25 13.438 9.516 -3.788 1.00 0.00 H new ATOM 0 HA ARG A 25 11.489 8.851 -1.850 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.281 10.756 -1.961 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.071 11.640 -2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.816 10.596 -0.029 1.00 0.00 H new ATOM 0 HG3 ARG A 25 11.932 12.271 -0.531 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.774 11.567 -1.997 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.609 10.385 -0.714 1.00 0.00 H new ATOM 0 HE ARG A 25 10.038 13.162 0.190 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.752 10.593 -0.607 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.438 11.312 0.331 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.347 14.079 1.395 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.774 13.277 1.460 1.00 0.00 H new ATOM 339 N SER A 26 10.393 10.476 -4.521 1.00 0.00 N ATOM 340 CA SER A 26 9.195 10.782 -5.293 1.00 0.00 C ATOM 341 C SER A 26 8.468 9.504 -5.698 1.00 0.00 C ATOM 342 O SER A 26 7.243 9.486 -5.827 1.00 0.00 O ATOM 343 CB SER A 26 9.558 11.592 -6.539 1.00 0.00 C ATOM 344 OG SER A 26 10.246 10.792 -7.485 1.00 0.00 O ATOM 0 H SER A 26 11.258 10.832 -4.926 1.00 0.00 H new ATOM 0 HA SER A 26 8.530 11.374 -4.664 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.652 11.996 -6.990 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.180 12.442 -6.256 1.00 0.00 H new ATOM 0 HG SER A 26 10.465 11.332 -8.273 1.00 0.00 H new ATOM 350 N HIS A 27 9.231 8.434 -5.898 1.00 0.00 N ATOM 351 CA HIS A 27 8.661 7.150 -6.289 1.00 0.00 C ATOM 352 C HIS A 27 7.710 6.629 -5.216 1.00 0.00 C ATOM 353 O HIS A 27 6.651 6.079 -5.523 1.00 0.00 O ATOM 354 CB HIS A 27 9.772 6.130 -6.541 1.00 0.00 C ATOM 355 CG HIS A 27 10.533 6.373 -7.807 1.00 0.00 C ATOM 356 ND1 HIS A 27 11.763 5.808 -8.067 1.00 0.00 N ATOM 357 CD2 HIS A 27 10.231 7.126 -8.891 1.00 0.00 C ATOM 358 CE1 HIS A 27 12.186 6.203 -9.254 1.00 0.00 C ATOM 359 NE2 HIS A 27 11.274 7.003 -9.776 1.00 0.00 N ATOM 0 H HIS A 27 10.246 8.431 -5.796 1.00 0.00 H new ATOM 0 HA HIS A 27 8.097 7.296 -7.210 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.466 6.146 -5.701 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.336 5.131 -6.575 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.336 7.714 -9.033 1.00 0.00 H new ATOM 0 HE1 HIS A 27 13.119 5.920 -9.719 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.334 7.456 -10.688 1.00 0.00 H new ATOM 367 N LEU A 28 8.094 6.804 -3.956 1.00 0.00 N ATOM 368 CA LEU A 28 7.275 6.351 -2.837 1.00 0.00 C ATOM 369 C LEU A 28 6.185 7.367 -2.514 1.00 0.00 C ATOM 370 O LEU A 28 5.021 7.008 -2.335 1.00 0.00 O ATOM 371 CB LEU A 28 8.149 6.115 -1.604 1.00 0.00 C ATOM 372 CG LEU A 28 7.427 6.131 -0.256 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.623 4.854 -0.065 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.422 6.312 0.881 1.00 0.00 C ATOM 0 H LEU A 28 8.967 7.256 -3.684 1.00 0.00 H new ATOM 0 HA LEU A 28 6.799 5.413 -3.123 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.647 5.152 -1.715 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.929 6.877 -1.585 1.00 0.00 H new ATOM 0 HG LEU A 28 6.737 6.975 -0.246 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.116 4.884 0.900 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.883 4.767 -0.861 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.292 3.994 -0.097 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.890 6.321 1.832 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.137 5.489 0.873 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.953 7.255 0.753 1.00 0.00 H new ATOM 386 N ALA A 29 6.569 8.638 -2.442 1.00 0.00 N ATOM 387 CA ALA A 29 5.623 9.706 -2.145 1.00 0.00 C ATOM 388 C ALA A 29 4.288 9.468 -2.843 1.00 0.00 C ATOM 389 O ALA A 29 3.226 9.705 -2.271 1.00 0.00 O ATOM 390 CB ALA A 29 6.202 11.053 -2.554 1.00 0.00 C ATOM 0 H ALA A 29 7.529 8.952 -2.585 1.00 0.00 H new ATOM 0 HA ALA A 29 5.445 9.711 -1.070 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.485 11.842 -2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.126 11.234 -2.005 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.410 11.050 -3.624 1.00 0.00 H new ATOM 396 N GLY A 30 4.351 8.998 -4.086 1.00 0.00 N ATOM 397 CA GLY A 30 3.140 8.737 -4.842 1.00 0.00 C ATOM 398 C GLY A 30 2.366 7.550 -4.304 1.00 0.00 C ATOM 399 O GLY A 30 1.135 7.536 -4.339 1.00 0.00 O ATOM 0 H GLY A 30 5.219 8.794 -4.582 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.504 9.622 -4.820 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.398 8.556 -5.885 1.00 0.00 H new ATOM 403 N HIS A 31 3.087 6.550 -3.807 1.00 0.00 N ATOM 404 CA HIS A 31 2.459 5.353 -3.260 1.00 0.00 C ATOM 405 C HIS A 31 1.545 5.704 -2.091 1.00 0.00 C ATOM 406 O HIS A 31 0.626 4.954 -1.760 1.00 0.00 O ATOM 407 CB HIS A 31 3.525 4.354 -2.807 1.00 0.00 C ATOM 408 CG HIS A 31 2.968 3.180 -2.062 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.383 2.100 -2.689 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.910 2.920 -0.735 1.00 0.00 C ATOM 411 CE1 HIS A 31 1.989 1.227 -1.779 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.297 1.701 -0.586 1.00 0.00 N ATOM 0 H HIS A 31 4.106 6.545 -3.772 1.00 0.00 H new ATOM 0 HA HIS A 31 1.856 4.898 -4.046 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.069 3.995 -3.681 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.246 4.868 -2.172 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.272 1.992 -3.697 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.278 3.554 0.059 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.498 0.286 -1.977 1.00 0.00 H new ATOM 420 N LEU A 32 1.803 6.848 -1.467 1.00 0.00 N ATOM 421 CA LEU A 32 1.004 7.299 -0.333 1.00 0.00 C ATOM 422 C LEU A 32 -0.175 8.147 -0.801 1.00 0.00 C ATOM 423 O LEU A 32 -1.184 8.261 -0.106 1.00 0.00 O ATOM 424 CB LEU A 32 1.870 8.101 0.640 1.00 0.00 C ATOM 425 CG LEU A 32 3.072 7.365 1.232 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.781 5.877 1.350 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.313 7.602 0.384 1.00 0.00 C ATOM 0 H LEU A 32 2.560 7.481 -1.727 1.00 0.00 H new ATOM 0 HA LEU A 32 0.614 6.419 0.179 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.232 8.991 0.124 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.239 8.443 1.460 1.00 0.00 H new ATOM 0 HG LEU A 32 3.259 7.758 2.231 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.648 5.369 1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.919 5.725 1.999 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.568 5.469 0.362 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.159 7.071 0.820 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.138 7.236 -0.628 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.533 8.669 0.351 1.00 0.00 H new ATOM 439 N ARG A 33 -0.039 8.739 -1.983 1.00 0.00 N ATOM 440 CA ARG A 33 -1.093 9.575 -2.544 1.00 0.00 C ATOM 441 C ARG A 33 -2.389 8.785 -2.701 1.00 0.00 C ATOM 442 O ARG A 33 -3.484 9.340 -2.594 1.00 0.00 O ATOM 443 CB ARG A 33 -0.659 10.139 -3.899 1.00 0.00 C ATOM 444 CG ARG A 33 0.248 11.354 -3.791 1.00 0.00 C ATOM 445 CD ARG A 33 0.129 12.248 -5.015 1.00 0.00 C ATOM 446 NE ARG A 33 -1.151 12.950 -5.059 1.00 0.00 N ATOM 447 CZ ARG A 33 -1.607 13.580 -6.136 1.00 0.00 C ATOM 448 NH1 ARG A 33 -0.892 13.595 -7.252 1.00 0.00 N ATOM 449 NH2 ARG A 33 -2.782 14.196 -6.097 1.00 0.00 N ATOM 0 H ARG A 33 0.791 8.655 -2.570 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.273 10.400 -1.855 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.143 9.359 -4.459 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.546 10.408 -4.472 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.009 11.923 -2.897 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.282 11.029 -3.676 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.941 12.975 -5.013 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.243 11.645 -5.916 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.726 12.957 -4.217 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.011 13.122 -7.286 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.245 14.080 -8.077 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.335 14.186 -5.240 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.132 14.680 -6.924 1.00 0.00 H new ATOM 463 N LEU A 34 -2.258 7.488 -2.957 1.00 0.00 N ATOM 464 CA LEU A 34 -3.418 6.621 -3.129 1.00 0.00 C ATOM 465 C LEU A 34 -3.959 6.161 -1.779 1.00 0.00 C ATOM 466 O LEU A 34 -5.094 5.692 -1.681 1.00 0.00 O ATOM 467 CB LEU A 34 -3.050 5.408 -3.985 1.00 0.00 C ATOM 468 CG LEU A 34 -2.040 4.436 -3.373 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.728 3.497 -2.394 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.331 3.647 -4.463 1.00 0.00 C ATOM 0 H LEU A 34 -1.360 7.014 -3.050 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.196 7.192 -3.635 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.963 4.857 -4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.651 5.766 -4.934 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.294 5.014 -2.827 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.994 2.813 -1.969 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.188 4.078 -1.595 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.496 2.926 -2.916 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.616 2.961 -4.009 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.064 3.080 -5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.804 4.334 -5.125 1.00 0.00 H new ATOM 482 N HIS A 35 -3.140 6.299 -0.741 1.00 0.00 N ATOM 483 CA HIS A 35 -3.538 5.900 0.604 1.00 0.00 C ATOM 484 C HIS A 35 -4.500 6.917 1.211 1.00 0.00 C ATOM 485 O HIS A 35 -5.173 6.635 2.202 1.00 0.00 O ATOM 486 CB HIS A 35 -2.307 5.747 1.499 1.00 0.00 C ATOM 487 CG HIS A 35 -1.727 4.367 1.489 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.424 3.254 1.911 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.508 3.921 1.103 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.659 2.184 1.787 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.491 2.562 1.298 1.00 0.00 N ATOM 0 H HIS A 35 -2.198 6.684 -0.806 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.049 4.940 0.535 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.544 6.455 1.177 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.576 6.012 2.522 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.381 3.257 2.264 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.300 4.522 0.714 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.940 1.173 2.042 1.00 0.00 H new ATOM 499 N SER A 36 -4.557 8.101 0.610 1.00 0.00 N ATOM 500 CA SER A 36 -5.433 9.162 1.094 1.00 0.00 C ATOM 501 C SER A 36 -6.204 9.798 -0.058 1.00 0.00 C ATOM 502 O SER A 36 -6.327 11.020 -0.138 1.00 0.00 O ATOM 503 CB SER A 36 -4.619 10.229 1.828 1.00 0.00 C ATOM 504 OG SER A 36 -4.171 9.754 3.085 1.00 0.00 O ATOM 0 H SER A 36 -4.007 8.350 -0.212 1.00 0.00 H new ATOM 0 HA SER A 36 -6.149 8.720 1.787 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.763 10.520 1.220 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.228 11.122 1.969 1.00 0.00 H new ATOM 0 HG SER A 36 -3.652 10.454 3.533 1.00 0.00 H new ATOM 510 N ARG A 37 -6.722 8.959 -0.950 1.00 0.00 N ATOM 511 CA ARG A 37 -7.481 9.438 -2.099 1.00 0.00 C ATOM 512 C ARG A 37 -8.894 8.862 -2.096 1.00 0.00 C ATOM 513 O ARG A 37 -9.845 9.526 -2.505 1.00 0.00 O ATOM 514 CB ARG A 37 -6.768 9.062 -3.400 1.00 0.00 C ATOM 515 CG ARG A 37 -6.844 7.580 -3.729 1.00 0.00 C ATOM 516 CD ARG A 37 -6.550 7.320 -5.198 1.00 0.00 C ATOM 517 NE ARG A 37 -5.489 8.187 -5.706 1.00 0.00 N ATOM 518 CZ ARG A 37 -5.340 8.490 -6.990 1.00 0.00 C ATOM 519 NH1 ARG A 37 -6.180 8.001 -7.893 1.00 0.00 N ATOM 520 NH2 ARG A 37 -4.350 9.286 -7.375 1.00 0.00 N ATOM 0 H ARG A 37 -6.630 7.944 -0.899 1.00 0.00 H new ATOM 0 HA ARG A 37 -7.550 10.524 -2.031 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -7.204 9.631 -4.221 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.721 9.357 -3.329 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.132 7.032 -3.112 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -7.836 7.202 -3.483 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.261 6.277 -5.331 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.457 7.476 -5.782 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.827 8.581 -5.038 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -6.943 7.390 -7.602 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -6.063 8.236 -8.879 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.703 9.666 -6.684 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.237 9.518 -8.362 1.00 0.00 H new ATOM 534 N GLU A 38 -9.021 7.623 -1.631 1.00 0.00 N ATOM 535 CA GLU A 38 -10.318 6.958 -1.577 1.00 0.00 C ATOM 536 C GLU A 38 -10.521 6.272 -0.229 1.00 0.00 C ATOM 537 O GLU A 38 -10.826 5.080 -0.165 1.00 0.00 O ATOM 538 CB GLU A 38 -10.439 5.933 -2.707 1.00 0.00 C ATOM 539 CG GLU A 38 -11.873 5.646 -3.117 1.00 0.00 C ATOM 540 CD GLU A 38 -11.985 4.459 -4.054 1.00 0.00 C ATOM 541 OE1 GLU A 38 -11.079 3.600 -4.034 1.00 0.00 O ATOM 542 OE2 GLU A 38 -12.978 4.389 -4.808 1.00 0.00 O ATOM 0 H GLU A 38 -8.243 7.060 -1.287 1.00 0.00 H new ATOM 0 HA GLU A 38 -11.092 7.716 -1.700 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.887 6.295 -3.575 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.966 5.002 -2.394 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -12.471 5.458 -2.225 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -12.292 6.528 -3.602 1.00 0.00 H new ATOM 549 N LYS A 39 -10.350 7.032 0.847 1.00 0.00 N ATOM 550 CA LYS A 39 -10.514 6.500 2.195 1.00 0.00 C ATOM 551 C LYS A 39 -11.470 7.366 3.009 1.00 0.00 C ATOM 552 O LYS A 39 -11.518 8.584 2.837 1.00 0.00 O ATOM 553 CB LYS A 39 -9.159 6.415 2.901 1.00 0.00 C ATOM 554 CG LYS A 39 -8.324 7.676 2.767 1.00 0.00 C ATOM 555 CD LYS A 39 -8.582 8.640 3.913 1.00 0.00 C ATOM 556 CE LYS A 39 -7.674 8.352 5.099 1.00 0.00 C ATOM 557 NZ LYS A 39 -6.269 8.774 4.837 1.00 0.00 N ATOM 0 H LYS A 39 -10.098 8.020 0.812 1.00 0.00 H new ATOM 0 HA LYS A 39 -10.938 5.499 2.114 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -9.322 6.208 3.959 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -8.599 5.573 2.494 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -7.267 7.412 2.743 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.552 8.166 1.820 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.423 9.663 3.572 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -9.624 8.566 4.225 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.051 8.872 5.980 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.697 7.286 5.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.640 7.948 4.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.202 9.184 3.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.983 9.485 5.540 1.00 0.00 H new ATOM 571 N SER A 40 -12.228 6.730 3.896 1.00 0.00 N ATOM 572 CA SER A 40 -13.184 7.443 4.735 1.00 0.00 C ATOM 573 C SER A 40 -13.488 6.652 6.004 1.00 0.00 C ATOM 574 O SER A 40 -13.502 5.421 5.993 1.00 0.00 O ATOM 575 CB SER A 40 -14.478 7.705 3.962 1.00 0.00 C ATOM 576 OG SER A 40 -15.038 6.495 3.481 1.00 0.00 O ATOM 0 H SER A 40 -12.199 5.722 4.052 1.00 0.00 H new ATOM 0 HA SER A 40 -12.740 8.397 5.019 1.00 0.00 H new ATOM 0 HB2 SER A 40 -15.196 8.210 4.608 1.00 0.00 H new ATOM 0 HB3 SER A 40 -14.277 8.374 3.125 1.00 0.00 H new ATOM 0 HG SER A 40 -15.865 6.689 2.992 1.00 0.00 H new ATOM 582 N SER A 41 -13.732 7.369 7.097 1.00 0.00 N ATOM 583 CA SER A 41 -14.032 6.736 8.375 1.00 0.00 C ATOM 584 C SER A 41 -15.377 6.018 8.323 1.00 0.00 C ATOM 585 O SER A 41 -16.430 6.651 8.259 1.00 0.00 O ATOM 586 CB SER A 41 -14.041 7.778 9.495 1.00 0.00 C ATOM 587 OG SER A 41 -12.722 8.160 9.847 1.00 0.00 O ATOM 0 H SER A 41 -13.728 8.389 7.122 1.00 0.00 H new ATOM 0 HA SER A 41 -13.254 6.000 8.579 1.00 0.00 H new ATOM 0 HB2 SER A 41 -14.604 8.655 9.176 1.00 0.00 H new ATOM 0 HB3 SER A 41 -14.551 7.373 10.369 1.00 0.00 H new ATOM 0 HG SER A 41 -12.755 8.828 10.563 1.00 0.00 H new ATOM 593 N GLY A 42 -15.333 4.689 8.352 1.00 0.00 N ATOM 594 CA GLY A 42 -16.554 3.906 8.307 1.00 0.00 C ATOM 595 C GLY A 42 -17.357 4.009 9.588 1.00 0.00 C ATOM 596 O GLY A 42 -17.360 5.039 10.263 1.00 0.00 O ATOM 0 H GLY A 42 -14.474 4.141 8.406 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -17.166 4.242 7.470 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -16.305 2.861 8.121 1.00 0.00 H new ATOM 600 N PRO A 43 -18.060 2.922 9.940 1.00 0.00 N ATOM 601 CA PRO A 43 -18.884 2.871 11.151 1.00 0.00 C ATOM 602 C PRO A 43 -18.045 2.861 12.424 1.00 0.00 C ATOM 603 O PRO A 43 -18.541 3.163 13.509 1.00 0.00 O ATOM 604 CB PRO A 43 -19.648 1.552 11.004 1.00 0.00 C ATOM 605 CG PRO A 43 -18.786 0.710 10.129 1.00 0.00 C ATOM 606 CD PRO A 43 -18.103 1.660 9.184 1.00 0.00 C ATOM 0 HA PRO A 43 -19.528 3.746 11.243 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -19.811 1.079 11.972 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -20.630 1.711 10.558 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -18.057 0.154 10.718 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -19.381 -0.023 9.584 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -17.103 1.315 8.921 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -18.658 1.769 8.252 1.00 0.00 H new ATOM 614 N SER A 44 -16.770 2.511 12.284 1.00 0.00 N ATOM 615 CA SER A 44 -15.862 2.459 13.424 1.00 0.00 C ATOM 616 C SER A 44 -15.978 3.724 14.269 1.00 0.00 C ATOM 617 O SER A 44 -15.690 4.825 13.801 1.00 0.00 O ATOM 618 CB SER A 44 -14.420 2.281 12.947 1.00 0.00 C ATOM 619 OG SER A 44 -14.180 0.947 12.534 1.00 0.00 O ATOM 0 H SER A 44 -16.343 2.259 11.393 1.00 0.00 H new ATOM 0 HA SER A 44 -16.141 1.604 14.040 1.00 0.00 H new ATOM 0 HB2 SER A 44 -14.221 2.962 12.120 1.00 0.00 H new ATOM 0 HB3 SER A 44 -13.733 2.545 13.751 1.00 0.00 H new ATOM 0 HG SER A 44 -13.252 0.860 12.232 1.00 0.00 H new ATOM 625 N SER A 45 -16.401 3.557 15.518 1.00 0.00 N ATOM 626 CA SER A 45 -16.559 4.685 16.429 1.00 0.00 C ATOM 627 C SER A 45 -15.982 4.358 17.803 1.00 0.00 C ATOM 628 O SER A 45 -16.392 3.394 18.448 1.00 0.00 O ATOM 629 CB SER A 45 -18.037 5.058 16.560 1.00 0.00 C ATOM 630 OG SER A 45 -18.192 6.306 17.215 1.00 0.00 O ATOM 0 H SER A 45 -16.640 2.652 15.922 1.00 0.00 H new ATOM 0 HA SER A 45 -16.012 5.533 16.017 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.493 5.104 15.571 1.00 0.00 H new ATOM 0 HB3 SER A 45 -18.563 4.283 17.118 1.00 0.00 H new ATOM 0 HG SER A 45 -19.145 6.523 17.285 1.00 0.00 H new ATOM 636 N GLY A 46 -15.026 5.171 18.245 1.00 0.00 N ATOM 637 CA GLY A 46 -14.407 4.953 19.539 1.00 0.00 C ATOM 638 C GLY A 46 -13.275 3.946 19.478 1.00 0.00 C ATOM 639 O GLY A 46 -13.490 2.831 19.004 1.00 0.00 O ATOM 0 H GLY A 46 -14.670 5.976 17.730 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.026 5.900 19.920 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -15.161 4.605 20.245 1.00 0.00 H new TER 643 GLY A 46 HETATM 644 ZN ZN A 201 1.650 1.714 1.649 1.00 0.00 ZN