USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 246 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 Single : A 1 SER N :NH3+ -138:sc= -2.98! (180deg=-6.66!) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.197 USER MOD Single : A 7 SER OG : rot 98:sc= 1.21 USER MOD Single : A 9 GLN :FLIP amide:sc= -0.175 F(o=-0.78,f=-0.17) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -4.32! C(o=-4.3!,f=-11!) USER MOD Single : A 16 ASN : amide:sc= -0.477 K(o=-0.48,f=-2.1!) USER MOD Single : A 19 SER OG : rot 171:sc= -0.44 USER MOD Single : A 20 GLN : amide:sc= -2.07! C(o=-2.1!,f=-4.8!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 83:sc= -0.754! USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.04) USER MOD Single : A 27 ASN : amide:sc= -3.61! C(o=-3.6!,f=-6.1!) USER MOD Single : A 29 ASN : amide:sc= -0.151 K(o=-0.15,f=-1.4!) USER MOD Single : A 31 ASN : amide:sc= -0.124 K(o=-0.12,f=-1.7!) USER MOD Single : A 32 THR OG1 : rot 6:sc= 0.558 USER MOD Single : A 34 LYS NZ :NH3+ -110:sc= -0.768 (180deg=-2.47!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.115 -4.858 -6.921 1.00 1.00 N ATOM 2 CA SER A 1 0.225 -3.623 -7.746 1.00 1.00 C ATOM 3 C SER A 1 1.396 -2.777 -7.268 1.00 1.00 C ATOM 4 O SER A 1 2.252 -2.379 -8.058 1.00 1.00 O ATOM 5 CB SER A 1 -1.060 -2.805 -7.675 1.00 1.00 C ATOM 6 OG SER A 1 -1.520 -2.492 -8.983 1.00 1.00 O ATOM 0 H1 SER A 1 -0.091 -5.670 -7.537 1.00 1.00 H new ATOM 0 H2 SER A 1 1.012 -5.022 -6.420 1.00 1.00 H new ATOM 0 H3 SER A 1 -0.653 -4.746 -6.229 1.00 1.00 H new ATOM 0 HA SER A 1 0.391 -3.921 -8.781 1.00 1.00 H new ATOM 0 HB2 SER A 1 -1.826 -3.364 -7.137 1.00 1.00 H new ATOM 0 HB3 SER A 1 -0.884 -1.887 -7.115 1.00 1.00 H new ATOM 0 HG SER A 1 -2.346 -1.968 -8.923 1.00 1.00 H new ATOM 14 N PRO A 2 1.444 -2.488 -5.960 1.00 1.00 N ATOM 15 CA PRO A 2 2.514 -1.681 -5.362 1.00 1.00 C ATOM 16 C PRO A 2 3.796 -2.481 -5.160 1.00 1.00 C ATOM 17 O PRO A 2 3.818 -3.697 -5.349 1.00 1.00 O ATOM 18 CB PRO A 2 1.936 -1.243 -4.024 1.00 1.00 C ATOM 19 CG PRO A 2 0.908 -2.269 -3.671 1.00 1.00 C ATOM 20 CD PRO A 2 0.460 -2.924 -4.958 1.00 1.00 C ATOM 0 HA PRO A 2 2.798 -0.846 -6.003 1.00 1.00 H new ATOM 0 HB2 PRO A 2 2.713 -1.189 -3.261 1.00 1.00 H new ATOM 0 HB3 PRO A 2 1.490 -0.251 -4.096 1.00 1.00 H new ATOM 0 HG2 PRO A 2 1.324 -3.010 -2.988 1.00 1.00 H new ATOM 0 HG3 PRO A 2 0.063 -1.806 -3.162 1.00 1.00 H new ATOM 0 HD2 PRO A 2 0.444 -4.010 -4.865 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -0.548 -2.612 -5.231 1.00 1.00 H new ATOM 28 N THR A 3 4.861 -1.788 -4.771 1.00 1.00 N ATOM 29 CA THR A 3 6.152 -2.425 -4.538 1.00 1.00 C ATOM 30 C THR A 3 6.956 -1.622 -3.522 1.00 1.00 C ATOM 31 O THR A 3 6.386 -0.918 -2.688 1.00 1.00 O ATOM 32 CB THR A 3 6.920 -2.540 -5.854 1.00 1.00 C ATOM 33 OG1 THR A 3 7.909 -3.554 -5.755 1.00 1.00 O ATOM 34 CG2 THR A 3 7.570 -1.209 -6.225 1.00 1.00 C ATOM 0 H THR A 3 4.855 -0.781 -4.610 1.00 1.00 H new ATOM 0 HA THR A 3 5.989 -3.426 -4.139 1.00 1.00 H new ATOM 0 HB THR A 3 6.213 -2.806 -6.640 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.395 -3.621 -6.604 1.00 1.00 H new ATOM 0 HG21 THR A 3 8.110 -1.318 -7.165 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.799 -0.446 -6.335 1.00 1.00 H new ATOM 0 HG23 THR A 3 8.265 -0.912 -5.439 1.00 1.00 H new ATOM 42 N CYS A 4 8.280 -1.723 -3.594 1.00 1.00 N ATOM 43 CA CYS A 4 9.150 -1.000 -2.679 1.00 1.00 C ATOM 44 C CYS A 4 8.678 0.439 -2.530 1.00 1.00 C ATOM 45 O CYS A 4 8.089 1.006 -3.450 1.00 1.00 O ATOM 46 CB CYS A 4 10.584 -1.029 -3.197 1.00 1.00 C ATOM 47 SG CYS A 4 10.773 -0.153 -4.760 1.00 1.00 S ATOM 0 H CYS A 4 8.772 -2.299 -4.277 1.00 1.00 H new ATOM 0 HA CYS A 4 9.114 -1.482 -1.702 1.00 1.00 H new ATOM 0 HB2 CYS A 4 11.244 -0.584 -2.453 1.00 1.00 H new ATOM 0 HB3 CYS A 4 10.900 -2.064 -3.324 1.00 1.00 H new ATOM 52 N ILE A 5 8.939 1.028 -1.368 1.00 1.00 N ATOM 53 CA ILE A 5 8.540 2.406 -1.101 1.00 1.00 C ATOM 54 C ILE A 5 9.525 3.365 -1.750 1.00 1.00 C ATOM 55 O ILE A 5 10.653 3.512 -1.289 1.00 1.00 O ATOM 56 CB ILE A 5 8.498 2.650 0.402 1.00 1.00 C ATOM 57 CG1 ILE A 5 7.424 1.781 1.053 1.00 1.00 C ATOM 58 CG2 ILE A 5 8.248 4.124 0.706 1.00 1.00 C ATOM 59 CD1 ILE A 5 8.045 0.608 1.805 1.00 1.00 C ATOM 0 H ILE A 5 9.425 0.573 -0.595 1.00 1.00 H new ATOM 0 HA ILE A 5 7.548 2.576 -1.519 1.00 1.00 H new ATOM 0 HB ILE A 5 9.467 2.376 0.819 1.00 1.00 H new ATOM 0 HG12 ILE A 5 6.831 2.385 1.741 1.00 1.00 H new ATOM 0 HG13 ILE A 5 6.743 1.407 0.289 1.00 1.00 H new ATOM 0 HG21 ILE A 5 8.222 4.274 1.785 1.00 1.00 H new ATOM 0 HG22 ILE A 5 9.049 4.725 0.275 1.00 1.00 H new ATOM 0 HG23 ILE A 5 7.294 4.428 0.275 1.00 1.00 H new ATOM 0 HD11 ILE A 5 7.256 0.007 2.258 1.00 1.00 H new ATOM 0 HD12 ILE A 5 8.617 -0.008 1.111 1.00 1.00 H new ATOM 0 HD13 ILE A 5 8.707 0.985 2.585 1.00 1.00 H new ATOM 71 N PRO A 6 9.107 4.042 -2.827 1.00 1.00 N ATOM 72 CA PRO A 6 9.966 4.999 -3.538 1.00 1.00 C ATOM 73 C PRO A 6 10.251 6.243 -2.710 1.00 1.00 C ATOM 74 O PRO A 6 9.530 6.549 -1.768 1.00 1.00 O ATOM 75 CB PRO A 6 9.170 5.347 -4.790 1.00 1.00 C ATOM 76 CG PRO A 6 7.747 5.072 -4.437 1.00 1.00 C ATOM 77 CD PRO A 6 7.769 3.947 -3.432 1.00 1.00 C ATOM 0 HA PRO A 6 10.947 4.578 -3.758 1.00 1.00 H new ATOM 0 HB2 PRO A 6 9.312 6.391 -5.069 1.00 1.00 H new ATOM 0 HB3 PRO A 6 9.489 4.743 -5.640 1.00 1.00 H new ATOM 0 HG2 PRO A 6 7.272 5.959 -4.017 1.00 1.00 H new ATOM 0 HG3 PRO A 6 7.174 4.792 -5.321 1.00 1.00 H new ATOM 0 HD2 PRO A 6 6.983 4.062 -2.685 1.00 1.00 H new ATOM 0 HD3 PRO A 6 7.614 2.980 -3.911 1.00 1.00 H new ATOM 85 N SER A 7 11.316 6.946 -3.072 1.00 1.00 N ATOM 86 CA SER A 7 11.718 8.164 -2.370 1.00 1.00 C ATOM 87 C SER A 7 10.544 9.132 -2.242 1.00 1.00 C ATOM 88 O SER A 7 9.917 9.495 -3.237 1.00 1.00 O ATOM 89 CB SER A 7 12.863 8.838 -3.118 1.00 1.00 C ATOM 90 OG SER A 7 13.039 10.169 -2.655 1.00 1.00 O ATOM 0 H SER A 7 11.922 6.694 -3.852 1.00 1.00 H new ATOM 0 HA SER A 7 12.049 7.890 -1.368 1.00 1.00 H new ATOM 0 HB2 SER A 7 13.783 8.271 -2.975 1.00 1.00 H new ATOM 0 HB3 SER A 7 12.655 8.843 -4.188 1.00 1.00 H new ATOM 0 HG SER A 7 13.769 10.194 -2.002 1.00 1.00 H new ATOM 96 N GLY A 8 10.260 9.556 -1.012 1.00 1.00 N ATOM 97 CA GLY A 8 9.169 10.494 -0.752 1.00 1.00 C ATOM 98 C GLY A 8 7.992 9.804 -0.069 1.00 1.00 C ATOM 99 O GLY A 8 7.209 10.441 0.634 1.00 1.00 O ATOM 0 H GLY A 8 10.771 9.265 -0.179 1.00 1.00 H new ATOM 0 HA2 GLY A 8 9.530 11.309 -0.124 1.00 1.00 H new ATOM 0 HA3 GLY A 8 8.838 10.938 -1.691 1.00 1.00 H new ATOM 103 N GLN A 9 7.872 8.500 -0.286 1.00 1.00 N ATOM 104 CA GLN A 9 6.790 7.715 0.301 1.00 1.00 C ATOM 105 C GLN A 9 7.204 7.170 1.662 1.00 1.00 C ATOM 106 O GLN A 9 8.392 7.067 1.962 1.00 1.00 O ATOM 107 CB GLN A 9 6.427 6.560 -0.629 1.00 1.00 C ATOM 108 CG GLN A 9 4.973 6.652 -1.081 1.00 1.00 C ATOM 109 CD GLN A 9 4.899 7.097 -2.535 1.00 1.00 C ATOM 110 OE1 GLN A 9 4.916 6.136 -3.451 1.00 1.00 O flip ATOM 111 NE2 GLN A 9 4.829 8.291 -2.827 1.00 1.00 N flip ATOM 0 H GLN A 9 8.514 7.960 -0.867 1.00 1.00 H new ATOM 0 HA GLN A 9 5.922 8.361 0.433 1.00 1.00 H new ATOM 0 HB2 GLN A 9 7.083 6.571 -1.500 1.00 1.00 H new ATOM 0 HB3 GLN A 9 6.592 5.612 -0.117 1.00 1.00 H new ATOM 0 HG2 GLN A 9 4.487 5.683 -0.965 1.00 1.00 H new ATOM 0 HG3 GLN A 9 4.433 7.357 -0.450 1.00 1.00 H new ATOM 0 HE21 GLN A 9 4.819 8.996 -2.090 1.00 1.00 H new ATOM 0 HE22 GLN A 9 4.781 8.575 -3.806 1.00 1.00 H new ATOM 120 N PRO A 10 6.222 6.819 2.504 1.00 1.00 N ATOM 121 CA PRO A 10 6.480 6.284 3.848 1.00 1.00 C ATOM 122 C PRO A 10 6.899 4.816 3.820 1.00 1.00 C ATOM 123 O PRO A 10 6.236 3.981 3.203 1.00 1.00 O ATOM 124 CB PRO A 10 5.150 6.452 4.568 1.00 1.00 C ATOM 125 CG PRO A 10 4.108 6.472 3.495 1.00 1.00 C ATOM 126 CD PRO A 10 4.783 6.918 2.217 1.00 1.00 C ATOM 0 HA PRO A 10 7.305 6.802 4.337 1.00 1.00 H new ATOM 0 HB2 PRO A 10 4.977 5.633 5.267 1.00 1.00 H new ATOM 0 HB3 PRO A 10 5.133 7.375 5.148 1.00 1.00 H new ATOM 0 HG2 PRO A 10 3.666 5.483 3.371 1.00 1.00 H new ATOM 0 HG3 PRO A 10 3.298 7.152 3.759 1.00 1.00 H new ATOM 0 HD2 PRO A 10 4.502 6.283 1.377 1.00 1.00 H new ATOM 0 HD3 PRO A 10 4.500 7.937 1.954 1.00 1.00 H new ATOM 134 N CYS A 11 8.005 4.511 4.494 1.00 1.00 N ATOM 135 CA CYS A 11 8.523 3.148 4.555 1.00 1.00 C ATOM 136 C CYS A 11 8.559 2.658 5.998 1.00 1.00 C ATOM 137 O CYS A 11 8.836 3.428 6.918 1.00 1.00 O ATOM 138 CB CYS A 11 9.927 3.100 3.960 1.00 1.00 C ATOM 139 SG CYS A 11 11.123 4.014 4.954 1.00 1.00 S ATOM 0 H CYS A 11 8.562 5.194 5.008 1.00 1.00 H new ATOM 0 HA CYS A 11 7.864 2.498 3.979 1.00 1.00 H new ATOM 0 HB2 CYS A 11 10.247 2.062 3.874 1.00 1.00 H new ATOM 0 HB3 CYS A 11 9.906 3.512 2.951 1.00 1.00 H new ATOM 144 N PRO A 12 8.284 1.362 6.213 1.00 1.00 N ATOM 145 CA PRO A 12 8.289 0.761 7.553 1.00 1.00 C ATOM 146 C PRO A 12 9.705 0.483 8.046 1.00 1.00 C ATOM 147 O PRO A 12 10.058 0.824 9.175 1.00 1.00 O ATOM 148 CB PRO A 12 7.511 -0.536 7.374 1.00 1.00 C ATOM 149 CG PRO A 12 7.649 -0.894 5.929 1.00 1.00 C ATOM 150 CD PRO A 12 7.949 0.381 5.171 1.00 1.00 C ATOM 0 HA PRO A 12 7.851 1.422 8.301 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.911 -1.324 8.012 1.00 1.00 H new ATOM 0 HB3 PRO A 12 6.464 -0.405 7.647 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.449 -1.621 5.789 1.00 1.00 H new ATOM 0 HG3 PRO A 12 6.733 -1.354 5.559 1.00 1.00 H new ATOM 0 HD2 PRO A 12 8.777 0.243 4.475 1.00 1.00 H new ATOM 0 HD3 PRO A 12 7.090 0.704 4.584 1.00 1.00 H new ATOM 158 N TYR A 13 10.514 -0.133 7.188 1.00 1.00 N ATOM 159 CA TYR A 13 11.896 -0.453 7.530 1.00 1.00 C ATOM 160 C TYR A 13 12.823 -0.026 6.403 1.00 1.00 C ATOM 161 O TYR A 13 12.385 0.176 5.270 1.00 1.00 O ATOM 162 CB TYR A 13 12.053 -1.952 7.764 1.00 1.00 C ATOM 163 CG TYR A 13 10.798 -2.608 8.273 1.00 1.00 C ATOM 164 CD1 TYR A 13 10.551 -2.677 9.633 1.00 1.00 C ATOM 165 CD2 TYR A 13 9.891 -3.149 7.378 1.00 1.00 C ATOM 166 CE1 TYR A 13 9.399 -3.288 10.097 1.00 1.00 C ATOM 167 CE2 TYR A 13 8.739 -3.758 7.843 1.00 1.00 C ATOM 168 CZ TYR A 13 8.499 -3.824 9.199 1.00 1.00 C ATOM 169 OH TYR A 13 7.354 -4.431 9.661 1.00 1.00 O ATOM 0 H TYR A 13 10.235 -0.421 6.250 1.00 1.00 H new ATOM 0 HA TYR A 13 12.156 0.083 8.443 1.00 1.00 H new ATOM 0 HB2 TYR A 13 12.352 -2.429 6.831 1.00 1.00 H new ATOM 0 HB3 TYR A 13 12.858 -2.119 8.479 1.00 1.00 H new ATOM 0 HD1 TYR A 13 11.257 -2.254 10.332 1.00 1.00 H new ATOM 0 HD2 TYR A 13 10.083 -3.096 6.316 1.00 1.00 H new ATOM 0 HE1 TYR A 13 9.205 -3.345 11.158 1.00 1.00 H new ATOM 0 HE2 TYR A 13 8.030 -4.180 7.146 1.00 1.00 H new ATOM 0 HH TYR A 13 6.826 -4.755 8.901 1.00 1.00 H new ATOM 179 N ASN A 14 14.110 0.093 6.712 1.00 1.00 N ATOM 180 CA ASN A 14 15.103 0.479 5.720 1.00 1.00 C ATOM 181 C ASN A 14 15.306 -0.647 4.708 1.00 1.00 C ATOM 182 O ASN A 14 16.042 -0.492 3.735 1.00 1.00 O ATOM 183 CB ASN A 14 16.424 0.802 6.411 1.00 1.00 C ATOM 184 CG ASN A 14 16.193 1.611 7.672 1.00 1.00 C ATOM 185 OD1 ASN A 14 15.056 1.844 8.084 1.00 1.00 O ATOM 186 ND2 ASN A 14 17.282 2.039 8.290 1.00 1.00 N ATOM 0 H ASN A 14 14.489 -0.073 7.644 1.00 1.00 H new ATOM 0 HA ASN A 14 14.748 1.364 5.192 1.00 1.00 H new ATOM 0 HB2 ASN A 14 16.945 -0.123 6.658 1.00 1.00 H new ATOM 0 HB3 ASN A 14 17.068 1.359 5.730 1.00 1.00 H new ATOM 0 HD21 ASN A 14 17.200 2.587 9.146 1.00 1.00 H new ATOM 0 HD22 ASN A 14 18.203 1.821 7.910 1.00 1.00 H new ATOM 193 N GLU A 15 14.655 -1.785 4.949 1.00 1.00 N ATOM 194 CA GLU A 15 14.766 -2.943 4.068 1.00 1.00 C ATOM 195 C GLU A 15 13.590 -3.005 3.098 1.00 1.00 C ATOM 196 O GLU A 15 13.594 -3.800 2.158 1.00 1.00 O ATOM 197 CB GLU A 15 14.805 -4.218 4.904 1.00 1.00 C ATOM 198 CG GLU A 15 15.921 -5.150 4.442 1.00 1.00 C ATOM 199 CD GLU A 15 16.341 -6.070 5.581 1.00 1.00 C ATOM 200 OE1 GLU A 15 15.512 -6.898 6.013 1.00 1.00 O ATOM 201 OE2 GLU A 15 17.497 -5.961 6.039 1.00 1.00 O ATOM 0 H GLU A 15 14.043 -1.928 5.752 1.00 1.00 H new ATOM 0 HA GLU A 15 15.686 -2.850 3.490 1.00 1.00 H new ATOM 0 HB2 GLU A 15 14.952 -3.963 5.953 1.00 1.00 H new ATOM 0 HB3 GLU A 15 13.846 -4.732 4.833 1.00 1.00 H new ATOM 0 HG2 GLU A 15 15.582 -5.742 3.592 1.00 1.00 H new ATOM 0 HG3 GLU A 15 16.776 -4.565 4.102 1.00 1.00 H new ATOM 208 N ASN A 16 12.581 -2.173 3.333 1.00 1.00 N ATOM 209 CA ASN A 16 11.397 -2.152 2.477 1.00 1.00 C ATOM 210 C ASN A 16 11.378 -0.903 1.606 1.00 1.00 C ATOM 211 O ASN A 16 10.344 -0.550 1.037 1.00 1.00 O ATOM 212 CB ASN A 16 10.135 -2.205 3.334 1.00 1.00 C ATOM 213 CG ASN A 16 9.012 -2.904 2.576 1.00 1.00 C ATOM 214 OD1 ASN A 16 9.260 -3.783 1.751 1.00 1.00 O ATOM 215 ND2 ASN A 16 7.774 -2.515 2.859 1.00 1.00 N ATOM 0 H ASN A 16 12.557 -1.507 4.105 1.00 1.00 H new ATOM 0 HA ASN A 16 11.430 -3.025 1.825 1.00 1.00 H new ATOM 0 HB2 ASN A 16 10.340 -2.735 4.264 1.00 1.00 H new ATOM 0 HB3 ASN A 16 9.827 -1.195 3.604 1.00 1.00 H new ATOM 0 HD21 ASN A 16 6.982 -2.949 2.385 1.00 1.00 H new ATOM 0 HD22 ASN A 16 7.615 -1.782 3.550 1.00 1.00 H new ATOM 222 N CYS A 17 12.523 -0.237 1.498 1.00 1.00 N ATOM 223 CA CYS A 17 12.625 0.972 0.687 1.00 1.00 C ATOM 224 C CYS A 17 13.191 0.644 -0.687 1.00 1.00 C ATOM 225 O CYS A 17 14.013 -0.262 -0.830 1.00 1.00 O ATOM 226 CB CYS A 17 13.514 1.998 1.380 1.00 1.00 C ATOM 227 SG CYS A 17 12.602 3.475 1.850 1.00 1.00 S ATOM 0 H CYS A 17 13.390 -0.512 1.959 1.00 1.00 H new ATOM 0 HA CYS A 17 11.626 1.391 0.566 1.00 1.00 H new ATOM 0 HB2 CYS A 17 13.960 1.550 2.268 1.00 1.00 H new ATOM 0 HB3 CYS A 17 14.333 2.274 0.716 1.00 1.00 H new ATOM 232 N CYS A 18 12.755 1.390 -1.697 1.00 1.00 N ATOM 233 CA CYS A 18 13.228 1.180 -3.054 1.00 1.00 C ATOM 234 C CYS A 18 14.737 1.358 -3.098 1.00 1.00 C ATOM 235 O CYS A 18 15.446 0.616 -3.778 1.00 1.00 O ATOM 236 CB CYS A 18 12.552 2.171 -3.993 1.00 1.00 C ATOM 237 SG CYS A 18 10.807 1.800 -4.243 1.00 1.00 S ATOM 0 H CYS A 18 12.075 2.144 -1.598 1.00 1.00 H new ATOM 0 HA CYS A 18 12.980 0.168 -3.375 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.652 3.178 -3.587 1.00 1.00 H new ATOM 0 HB3 CYS A 18 13.064 2.163 -4.955 1.00 1.00 H new ATOM 242 N SER A 19 15.218 2.346 -2.355 1.00 1.00 N ATOM 243 CA SER A 19 16.641 2.636 -2.281 1.00 1.00 C ATOM 244 C SER A 19 17.274 1.883 -1.115 1.00 1.00 C ATOM 245 O SER A 19 18.497 1.845 -0.980 1.00 1.00 O ATOM 246 CB SER A 19 16.857 4.135 -2.106 1.00 1.00 C ATOM 247 OG SER A 19 16.867 4.474 -0.727 1.00 1.00 O ATOM 0 H SER A 19 14.636 2.965 -1.790 1.00 1.00 H new ATOM 0 HA SER A 19 17.113 2.311 -3.208 1.00 1.00 H new ATOM 0 HB2 SER A 19 17.800 4.430 -2.567 1.00 1.00 H new ATOM 0 HB3 SER A 19 16.067 4.685 -2.617 1.00 1.00 H new ATOM 0 HG SER A 19 17.149 5.406 -0.621 1.00 1.00 H new ATOM 253 N GLN A 20 16.434 1.285 -0.272 1.00 1.00 N ATOM 254 CA GLN A 20 16.907 0.533 0.886 1.00 1.00 C ATOM 255 C GLN A 20 17.359 1.478 1.995 1.00 1.00 C ATOM 256 O GLN A 20 17.906 1.039 3.007 1.00 1.00 O ATOM 257 CB GLN A 20 18.057 -0.380 0.482 1.00 1.00 C ATOM 258 CG GLN A 20 17.783 -1.827 0.882 1.00 1.00 C ATOM 259 CD GLN A 20 16.403 -2.258 0.399 1.00 1.00 C ATOM 260 OE1 GLN A 20 15.401 -2.044 1.080 1.00 1.00 O ATOM 261 NE2 GLN A 20 16.353 -2.869 -0.779 1.00 1.00 N ATOM 0 H GLN A 20 15.419 1.308 -0.371 1.00 1.00 H new ATOM 0 HA GLN A 20 16.083 -0.073 1.262 1.00 1.00 H new ATOM 0 HB2 GLN A 20 18.210 -0.321 -0.596 1.00 1.00 H new ATOM 0 HB3 GLN A 20 18.978 -0.038 0.954 1.00 1.00 H new ATOM 0 HG2 GLN A 20 18.545 -2.480 0.456 1.00 1.00 H new ATOM 0 HG3 GLN A 20 17.845 -1.930 1.965 1.00 1.00 H new ATOM 0 HE21 GLN A 20 17.210 -3.025 -1.309 1.00 1.00 H new ATOM 0 HE22 GLN A 20 15.457 -3.182 -1.154 1.00 1.00 H new ATOM 270 N SER A 21 17.131 2.775 1.803 1.00 1.00 N ATOM 271 CA SER A 21 17.519 3.773 2.793 1.00 1.00 C ATOM 272 C SER A 21 16.291 4.481 3.351 1.00 1.00 C ATOM 273 O SER A 21 15.694 5.318 2.681 1.00 1.00 O ATOM 274 CB SER A 21 18.453 4.793 2.152 1.00 1.00 C ATOM 275 OG SER A 21 19.802 4.357 2.246 1.00 1.00 O ATOM 0 H SER A 21 16.680 3.158 0.972 1.00 1.00 H new ATOM 0 HA SER A 21 18.033 3.270 3.613 1.00 1.00 H new ATOM 0 HB2 SER A 21 18.182 4.936 1.106 1.00 1.00 H new ATOM 0 HB3 SER A 21 18.341 5.759 2.645 1.00 1.00 H new ATOM 0 HG SER A 21 20.390 5.021 1.829 1.00 1.00 H new ATOM 281 N CYS A 22 15.919 4.147 4.584 1.00 1.00 N ATOM 282 CA CYS A 22 14.763 4.764 5.228 1.00 1.00 C ATOM 283 C CYS A 22 15.217 5.855 6.189 1.00 1.00 C ATOM 284 O CYS A 22 16.236 5.714 6.867 1.00 1.00 O ATOM 285 CB CYS A 22 13.958 3.710 5.980 1.00 1.00 C ATOM 286 SG CYS A 22 12.778 2.856 4.920 1.00 1.00 S ATOM 0 H CYS A 22 16.401 3.454 5.156 1.00 1.00 H new ATOM 0 HA CYS A 22 14.131 5.211 4.460 1.00 1.00 H new ATOM 0 HB2 CYS A 22 14.640 2.982 6.419 1.00 1.00 H new ATOM 0 HB3 CYS A 22 13.424 4.184 6.804 1.00 1.00 H new ATOM 291 N THR A 23 14.459 6.944 6.244 1.00 1.00 N ATOM 292 CA THR A 23 14.786 8.064 7.122 1.00 1.00 C ATOM 293 C THR A 23 13.554 8.499 7.907 1.00 1.00 C ATOM 294 O THR A 23 12.460 7.981 7.698 1.00 1.00 O ATOM 295 CB THR A 23 15.318 9.232 6.295 1.00 1.00 C ATOM 296 OG1 THR A 23 15.128 10.451 6.996 1.00 1.00 O ATOM 297 CG2 THR A 23 14.625 9.295 4.937 1.00 1.00 C ATOM 0 H THR A 23 13.612 7.076 5.691 1.00 1.00 H new ATOM 0 HA THR A 23 15.554 7.746 7.827 1.00 1.00 H new ATOM 0 HB THR A 23 16.384 9.078 6.129 1.00 1.00 H new ATOM 0 HG1 THR A 23 15.859 10.578 7.636 1.00 1.00 H new ATOM 0 HG21 THR A 23 15.020 10.135 4.365 1.00 1.00 H new ATOM 0 HG22 THR A 23 14.806 8.368 4.393 1.00 1.00 H new ATOM 0 HG23 THR A 23 13.553 9.427 5.081 1.00 1.00 H new ATOM 305 N PHE A 24 13.742 9.454 8.812 1.00 1.00 N ATOM 306 CA PHE A 24 12.647 9.964 9.632 1.00 1.00 C ATOM 307 C PHE A 24 12.447 11.453 9.374 1.00 1.00 C ATOM 308 O PHE A 24 13.311 12.268 9.696 1.00 1.00 O ATOM 309 CB PHE A 24 12.956 9.735 11.107 1.00 1.00 C ATOM 310 CG PHE A 24 11.995 8.787 11.780 1.00 1.00 C ATOM 311 CD1 PHE A 24 10.675 9.159 11.974 1.00 1.00 C ATOM 312 CD2 PHE A 24 12.433 7.545 12.209 1.00 1.00 C ATOM 313 CE1 PHE A 24 9.794 8.290 12.594 1.00 1.00 C ATOM 314 CE2 PHE A 24 11.552 6.676 12.831 1.00 1.00 C ATOM 315 CZ PHE A 24 10.232 7.049 13.022 1.00 1.00 C ATOM 0 H PHE A 24 14.645 9.892 8.997 1.00 1.00 H new ATOM 0 HA PHE A 24 11.732 9.433 9.368 1.00 1.00 H new ATOM 0 HB2 PHE A 24 13.968 9.342 11.202 1.00 1.00 H new ATOM 0 HB3 PHE A 24 12.935 10.692 11.628 1.00 1.00 H new ATOM 0 HD1 PHE A 24 10.333 10.128 11.641 1.00 1.00 H new ATOM 0 HD2 PHE A 24 13.462 7.254 12.058 1.00 1.00 H new ATOM 0 HE1 PHE A 24 8.765 8.580 12.744 1.00 1.00 H new ATOM 0 HE2 PHE A 24 11.894 5.708 13.167 1.00 1.00 H new ATOM 0 HZ PHE A 24 9.544 6.371 13.505 1.00 1.00 H new ATOM 325 N LYS A 25 11.303 11.806 8.796 1.00 1.00 N ATOM 326 CA LYS A 25 10.990 13.200 8.500 1.00 1.00 C ATOM 327 C LYS A 25 9.950 13.723 9.481 1.00 1.00 C ATOM 328 O LYS A 25 9.171 12.953 10.042 1.00 1.00 O ATOM 329 CB LYS A 25 10.472 13.330 7.071 1.00 1.00 C ATOM 330 CG LYS A 25 10.450 14.789 6.623 1.00 1.00 C ATOM 331 CD LYS A 25 10.471 14.900 5.101 1.00 1.00 C ATOM 332 CE LYS A 25 11.659 15.730 4.623 1.00 1.00 C ATOM 333 NZ LYS A 25 11.540 17.149 5.065 1.00 1.00 N ATOM 0 H LYS A 25 10.576 11.145 8.523 1.00 1.00 H new ATOM 0 HA LYS A 25 11.899 13.793 8.601 1.00 1.00 H new ATOM 0 HB2 LYS A 25 11.103 12.750 6.398 1.00 1.00 H new ATOM 0 HB3 LYS A 25 9.468 12.912 7.006 1.00 1.00 H new ATOM 0 HG2 LYS A 25 9.558 15.279 7.014 1.00 1.00 H new ATOM 0 HG3 LYS A 25 11.310 15.313 7.040 1.00 1.00 H new ATOM 0 HD2 LYS A 25 10.520 13.904 4.662 1.00 1.00 H new ATOM 0 HD3 LYS A 25 9.543 15.355 4.754 1.00 1.00 H new ATOM 0 HE2 LYS A 25 12.584 15.302 5.010 1.00 1.00 H new ATOM 0 HE3 LYS A 25 11.720 15.689 3.535 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 12.219 17.735 4.539 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 10.575 17.490 4.882 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 11.743 17.214 6.083 1.00 1.00 H new ATOM 347 N GLU A 26 9.946 15.035 9.694 1.00 1.00 N ATOM 348 CA GLU A 26 9.007 15.658 10.614 1.00 1.00 C ATOM 349 C GLU A 26 7.824 16.252 9.860 1.00 1.00 C ATOM 350 O GLU A 26 7.988 16.846 8.794 1.00 1.00 O ATOM 351 CB GLU A 26 9.712 16.744 11.416 1.00 1.00 C ATOM 352 CG GLU A 26 9.068 16.922 12.789 1.00 1.00 C ATOM 353 CD GLU A 26 9.996 16.400 13.877 1.00 1.00 C ATOM 354 OE1 GLU A 26 10.747 15.439 13.610 1.00 1.00 O ATOM 355 OE2 GLU A 26 9.971 16.955 14.997 1.00 1.00 O ATOM 0 H GLU A 26 10.585 15.687 9.240 1.00 1.00 H new ATOM 0 HA GLU A 26 8.631 14.894 11.294 1.00 1.00 H new ATOM 0 HB2 GLU A 26 10.764 16.486 11.536 1.00 1.00 H new ATOM 0 HB3 GLU A 26 9.675 17.686 10.869 1.00 1.00 H new ATOM 0 HG2 GLU A 26 8.849 17.976 12.962 1.00 1.00 H new ATOM 0 HG3 GLU A 26 8.118 16.389 12.825 1.00 1.00 H new ATOM 362 N ASN A 27 6.632 16.089 10.423 1.00 1.00 N ATOM 363 CA ASN A 27 5.412 16.608 9.816 1.00 1.00 C ATOM 364 C ASN A 27 5.016 17.922 10.472 1.00 1.00 C ATOM 365 O ASN A 27 5.734 18.442 11.328 1.00 1.00 O ATOM 366 CB ASN A 27 4.265 15.603 9.961 1.00 1.00 C ATOM 367 CG ASN A 27 4.743 14.305 10.606 1.00 1.00 C ATOM 368 OD1 ASN A 27 5.778 13.755 10.227 1.00 1.00 O ATOM 369 ND2 ASN A 27 3.986 13.814 11.580 1.00 1.00 N ATOM 0 H ASN A 27 6.484 15.598 11.305 1.00 1.00 H new ATOM 0 HA ASN A 27 5.606 16.775 8.756 1.00 1.00 H new ATOM 0 HB2 ASN A 27 3.470 16.040 10.565 1.00 1.00 H new ATOM 0 HB3 ASN A 27 3.840 15.389 8.980 1.00 1.00 H new ATOM 0 HD21 ASN A 27 4.254 12.948 12.047 1.00 1.00 H new ATOM 0 HD22 ASN A 27 3.136 14.303 11.862 1.00 1.00 H new ATOM 376 N GLU A 28 3.866 18.452 10.072 1.00 1.00 N ATOM 377 CA GLU A 28 3.366 19.702 10.622 1.00 1.00 C ATOM 378 C GLU A 28 2.492 19.423 11.837 1.00 1.00 C ATOM 379 O GLU A 28 2.241 20.310 12.652 1.00 1.00 O ATOM 380 CB GLU A 28 2.566 20.459 9.567 1.00 1.00 C ATOM 381 CG GLU A 28 2.209 21.863 10.047 1.00 1.00 C ATOM 382 CD GLU A 28 0.719 21.954 10.349 1.00 1.00 C ATOM 383 OE1 GLU A 28 0.122 20.922 10.718 1.00 1.00 O ATOM 384 OE2 GLU A 28 0.152 23.059 10.217 1.00 1.00 O ATOM 0 H GLU A 28 3.262 18.032 9.366 1.00 1.00 H new ATOM 0 HA GLU A 28 4.214 20.316 10.927 1.00 1.00 H new ATOM 0 HB2 GLU A 28 3.144 20.523 8.645 1.00 1.00 H new ATOM 0 HB3 GLU A 28 1.654 19.909 9.334 1.00 1.00 H new ATOM 0 HG2 GLU A 28 2.784 22.107 10.940 1.00 1.00 H new ATOM 0 HG3 GLU A 28 2.478 22.595 9.285 1.00 1.00 H new ATOM 391 N ASN A 29 2.033 18.180 11.954 1.00 1.00 N ATOM 392 CA ASN A 29 1.189 17.775 13.071 1.00 1.00 C ATOM 393 C ASN A 29 1.992 17.772 14.365 1.00 1.00 C ATOM 394 O ASN A 29 1.429 17.701 15.457 1.00 1.00 O ATOM 395 CB ASN A 29 0.614 16.385 12.813 1.00 1.00 C ATOM 396 CG ASN A 29 -0.673 16.190 13.603 1.00 1.00 C ATOM 397 OD1 ASN A 29 -1.466 17.118 13.756 1.00 1.00 O ATOM 398 ND2 ASN A 29 -0.881 14.979 14.107 1.00 1.00 N ATOM 0 H ASN A 29 2.233 17.435 11.286 1.00 1.00 H new ATOM 0 HA ASN A 29 0.370 18.488 13.167 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.418 16.257 11.748 1.00 1.00 H new ATOM 0 HB3 ASN A 29 1.342 15.625 13.097 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -1.726 14.789 14.646 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -0.196 14.239 13.955 1.00 1.00 H new ATOM 405 N GLY A 30 3.313 17.851 14.235 1.00 1.00 N ATOM 406 CA GLY A 30 4.196 17.858 15.391 1.00 1.00 C ATOM 407 C GLY A 30 4.698 16.454 15.694 1.00 1.00 C ATOM 408 O GLY A 30 5.179 16.179 16.793 1.00 1.00 O ATOM 0 H GLY A 30 3.794 17.911 13.338 1.00 1.00 H new ATOM 0 HA2 GLY A 30 5.042 18.519 15.204 1.00 1.00 H new ATOM 0 HA3 GLY A 30 3.666 18.255 16.257 1.00 1.00 H new ATOM 412 N ASN A 31 4.586 15.568 14.710 1.00 1.00 N ATOM 413 CA ASN A 31 5.029 14.190 14.865 1.00 1.00 C ATOM 414 C ASN A 31 6.167 13.899 13.899 1.00 1.00 C ATOM 415 O ASN A 31 6.609 14.781 13.167 1.00 1.00 O ATOM 416 CB ASN A 31 3.867 13.242 14.598 1.00 1.00 C ATOM 417 CG ASN A 31 3.087 12.985 15.880 1.00 1.00 C ATOM 418 OD1 ASN A 31 3.277 13.673 16.884 1.00 1.00 O ATOM 419 ND2 ASN A 31 2.204 11.993 15.848 1.00 1.00 N ATOM 0 H ASN A 31 4.191 15.782 13.794 1.00 1.00 H new ATOM 0 HA ASN A 31 5.384 14.042 15.885 1.00 1.00 H new ATOM 0 HB2 ASN A 31 3.207 13.669 13.843 1.00 1.00 H new ATOM 0 HB3 ASN A 31 4.242 12.300 14.198 1.00 1.00 H new ATOM 0 HD21 ASN A 31 1.651 11.776 16.677 1.00 1.00 H new ATOM 0 HD22 ASN A 31 2.079 11.449 14.994 1.00 1.00 H new ATOM 426 N THR A 32 6.634 12.658 13.894 1.00 1.00 N ATOM 427 CA THR A 32 7.718 12.255 13.005 1.00 1.00 C ATOM 428 C THR A 32 7.463 10.855 12.461 1.00 1.00 C ATOM 429 O THR A 32 7.200 9.922 13.221 1.00 1.00 O ATOM 430 CB THR A 32 9.056 12.308 13.744 1.00 1.00 C ATOM 431 OG1 THR A 32 10.112 12.497 12.816 1.00 1.00 O ATOM 432 CG2 THR A 32 9.294 11.034 14.551 1.00 1.00 C ATOM 0 H THR A 32 6.281 11.913 14.494 1.00 1.00 H new ATOM 0 HA THR A 32 7.759 12.949 12.165 1.00 1.00 H new ATOM 0 HB THR A 32 9.027 13.148 14.439 1.00 1.00 H new ATOM 0 HG1 THR A 32 9.739 12.641 11.921 1.00 1.00 H new ATOM 0 HG21 THR A 32 10.253 11.102 15.065 1.00 1.00 H new ATOM 0 HG22 THR A 32 8.497 10.914 15.285 1.00 1.00 H new ATOM 0 HG23 THR A 32 9.302 10.175 13.880 1.00 1.00 H new ATOM 440 N VAL A 33 7.548 10.712 11.144 1.00 1.00 N ATOM 441 CA VAL A 33 7.334 9.423 10.497 1.00 1.00 C ATOM 442 C VAL A 33 8.584 9.022 9.734 1.00 1.00 C ATOM 443 O VAL A 33 9.573 9.748 9.728 1.00 1.00 O ATOM 444 CB VAL A 33 6.144 9.499 9.544 1.00 1.00 C ATOM 445 CG1 VAL A 33 5.464 8.139 9.424 1.00 1.00 C ATOM 446 CG2 VAL A 33 5.144 10.554 10.014 1.00 1.00 C ATOM 0 H VAL A 33 7.764 11.474 10.502 1.00 1.00 H new ATOM 0 HA VAL A 33 7.121 8.675 11.260 1.00 1.00 H new ATOM 0 HB VAL A 33 6.514 9.788 8.560 1.00 1.00 H new ATOM 0 HG11 VAL A 33 4.618 8.214 8.740 1.00 1.00 H new ATOM 0 HG12 VAL A 33 6.177 7.408 9.041 1.00 1.00 H new ATOM 0 HG13 VAL A 33 5.111 7.821 10.405 1.00 1.00 H new ATOM 0 HG21 VAL A 33 4.303 10.593 9.321 1.00 1.00 H new ATOM 0 HG22 VAL A 33 4.783 10.295 11.009 1.00 1.00 H new ATOM 0 HG23 VAL A 33 5.632 11.528 10.047 1.00 1.00 H new ATOM 456 N LYS A 34 8.541 7.865 9.089 1.00 1.00 N ATOM 457 CA LYS A 34 9.682 7.385 8.325 1.00 1.00 C ATOM 458 C LYS A 34 9.338 7.325 6.844 1.00 1.00 C ATOM 459 O LYS A 34 8.372 6.674 6.448 1.00 1.00 O ATOM 460 CB LYS A 34 10.094 6.006 8.820 1.00 1.00 C ATOM 461 CG LYS A 34 11.177 6.114 9.886 1.00 1.00 C ATOM 462 CD LYS A 34 11.342 4.798 10.641 1.00 1.00 C ATOM 463 CE LYS A 34 12.811 4.513 10.940 1.00 1.00 C ATOM 464 NZ LYS A 34 12.982 3.933 12.304 1.00 1.00 N ATOM 0 H LYS A 34 7.732 7.244 9.080 1.00 1.00 H new ATOM 0 HA LYS A 34 10.513 8.077 8.463 1.00 1.00 H new ATOM 0 HB2 LYS A 34 9.227 5.487 9.228 1.00 1.00 H new ATOM 0 HB3 LYS A 34 10.459 5.409 7.984 1.00 1.00 H new ATOM 0 HG2 LYS A 34 12.123 6.390 9.420 1.00 1.00 H new ATOM 0 HG3 LYS A 34 10.923 6.909 10.587 1.00 1.00 H new ATOM 0 HD2 LYS A 34 10.780 4.838 11.574 1.00 1.00 H new ATOM 0 HD3 LYS A 34 10.923 3.982 10.051 1.00 1.00 H new ATOM 0 HE2 LYS A 34 13.209 3.823 10.196 1.00 1.00 H new ATOM 0 HE3 LYS A 34 13.387 5.435 10.859 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 13.447 4.629 12.921 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 12.050 3.689 12.697 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 13.568 3.076 12.246 1.00 1.00 H new ATOM 478 N ARG A 35 10.135 8.006 6.029 1.00 1.00 N ATOM 479 CA ARG A 35 9.922 8.031 4.586 1.00 1.00 C ATOM 480 C ARG A 35 11.087 7.351 3.880 1.00 1.00 C ATOM 481 O ARG A 35 11.933 6.730 4.521 1.00 1.00 O ATOM 482 CB ARG A 35 9.784 9.472 4.106 1.00 1.00 C ATOM 483 CG ARG A 35 8.406 10.036 4.445 1.00 1.00 C ATOM 484 CD ARG A 35 8.432 11.560 4.500 1.00 1.00 C ATOM 485 NE ARG A 35 7.077 12.082 4.630 1.00 1.00 N ATOM 486 CZ ARG A 35 6.809 13.376 4.483 1.00 1.00 C ATOM 487 NH1 ARG A 35 7.766 14.215 4.111 1.00 1.00 N ATOM 488 NH2 ARG A 35 5.584 13.832 4.710 1.00 1.00 N ATOM 0 H ARG A 35 10.938 8.550 6.344 1.00 1.00 H new ATOM 0 HA ARG A 35 9.004 7.493 4.350 1.00 1.00 H new ATOM 0 HB2 ARG A 35 10.556 10.088 4.568 1.00 1.00 H new ATOM 0 HB3 ARG A 35 9.943 9.516 3.029 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.682 9.709 3.698 1.00 1.00 H new ATOM 0 HG3 ARG A 35 8.074 9.640 5.405 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.039 11.890 5.343 1.00 1.00 H new ATOM 0 HD3 ARG A 35 8.897 11.956 3.597 1.00 1.00 H new ATOM 0 HE ARG A 35 6.315 11.438 4.839 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.709 13.868 3.937 1.00 1.00 H new ATOM 0 HH12 ARG A 35 7.559 15.207 3.999 1.00 1.00 H new ATOM 0 HH21 ARG A 35 4.846 13.190 4.998 1.00 1.00 H new ATOM 0 HH22 ARG A 35 5.380 14.825 4.597 1.00 1.00 H new ATOM 502 N CYS A 36 11.128 7.467 2.559 1.00 1.00 N ATOM 503 CA CYS A 36 12.193 6.856 1.778 1.00 1.00 C ATOM 504 C CYS A 36 13.132 7.921 1.228 1.00 1.00 C ATOM 505 O CYS A 36 12.700 8.993 0.804 1.00 1.00 O ATOM 506 CB CYS A 36 11.602 6.036 0.638 1.00 1.00 C ATOM 507 SG CYS A 36 12.648 4.639 0.201 1.00 1.00 S ATOM 0 H CYS A 36 10.438 7.977 2.008 1.00 1.00 H new ATOM 0 HA CYS A 36 12.765 6.195 2.429 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.615 5.674 0.925 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.466 6.674 -0.235 1.00 1.00 H new ATOM 512 N ASP A 37 14.424 7.613 1.245 1.00 1.00 N ATOM 513 CA ASP A 37 15.447 8.529 0.758 1.00 1.00 C ATOM 514 C ASP A 37 15.387 8.635 -0.760 1.00 1.00 C ATOM 515 O ASP A 37 15.351 9.773 -1.275 1.00 0.00 O ATOM 516 CB ASP A 37 16.824 8.035 1.196 1.00 1.00 C ATOM 517 CG ASP A 37 17.193 8.629 2.548 1.00 1.00 C ATOM 518 OD1 ASP A 37 16.935 9.833 2.760 1.00 1.00 O ATOM 519 OD2 ASP A 37 17.737 7.890 3.395 1.00 1.00 O ATOM 520 OXT ASP A 37 15.378 7.583 -1.430 1.00 0.00 O ATOM 0 H ASP A 37 14.789 6.727 1.594 1.00 1.00 H new ATOM 0 HA ASP A 37 15.267 9.518 1.179 1.00 1.00 H new ATOM 0 HB2 ASP A 37 16.825 6.947 1.257 1.00 1.00 H new ATOM 0 HB3 ASP A 37 17.571 8.313 0.453 1.00 1.00 H new TER 525 ASP A 37