USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 243 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 Set 1.1: A 8 CYS SG : rot 42:sc= -27! USER MOD Set 1.2: A 26 CYS SG : rot 68:sc= -24.7! USER MOD Set 2.1: A 3 CYS SG : rot -75:sc= -18.8! USER MOD Set 2.2: A 21 CYS SG : rot -63:sc= -32! USER MOD Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.54 F(o=-3.3,f=-0.54) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.104) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 0.478 1.828 -0.785 1.00 1.00 N ATOM 2 CA THR A 1 1.204 1.777 -2.042 1.00 1.00 C ATOM 3 C THR A 1 0.303 1.240 -3.157 1.00 1.00 C ATOM 4 O THR A 1 0.053 1.929 -4.144 1.00 1.00 O ATOM 5 CB THR A 1 2.467 0.943 -1.827 1.00 1.00 C ATOM 6 OG1 THR A 1 3.306 1.781 -1.038 1.00 1.00 O ATOM 7 CG2 THR A 1 3.257 0.733 -3.119 1.00 1.00 C ATOM 0 H1 THR A 1 1.102 2.194 -0.038 1.00 1.00 H new ATOM 0 H2 THR A 1 -0.346 2.454 -0.885 1.00 1.00 H new ATOM 0 H3 THR A 1 0.157 0.872 -0.530 1.00 1.00 H new ATOM 0 HA THR A 1 1.507 2.773 -2.363 1.00 1.00 H new ATOM 0 HB THR A 1 2.195 -0.026 -1.407 1.00 1.00 H new ATOM 0 HG1 THR A 1 4.148 1.317 -0.850 1.00 1.00 H new ATOM 0 HG21 THR A 1 4.144 0.135 -2.910 1.00 1.00 H new ATOM 0 HG22 THR A 1 2.633 0.215 -3.847 1.00 1.00 H new ATOM 0 HG23 THR A 1 3.558 1.700 -3.522 1.00 1.00 H new ATOM 15 N VAL A 2 -0.156 0.013 -2.960 1.00 1.00 N ATOM 16 CA VAL A 2 -1.023 -0.620 -3.934 1.00 1.00 C ATOM 17 C VAL A 2 -1.946 -1.609 -3.221 1.00 1.00 C ATOM 18 O VAL A 2 -1.828 -1.814 -2.013 1.00 1.00 O ATOM 19 CB VAL A 2 -0.183 -1.272 -5.034 1.00 1.00 C ATOM 20 CG1 VAL A 2 0.635 -0.226 -5.791 1.00 1.00 C ATOM 21 CG2 VAL A 2 0.714 -2.368 -4.460 1.00 1.00 C ATOM 0 H VAL A 2 0.057 -0.557 -2.141 1.00 1.00 H new ATOM 0 HA VAL A 2 -1.656 0.121 -4.422 1.00 1.00 H new ATOM 0 HB VAL A 2 -0.864 -1.739 -5.746 1.00 1.00 H new ATOM 0 HG11 VAL A 2 1.223 -0.716 -6.567 1.00 1.00 H new ATOM 0 HG12 VAL A 2 -0.037 0.500 -6.249 1.00 1.00 H new ATOM 0 HG13 VAL A 2 1.303 0.285 -5.098 1.00 1.00 H new ATOM 0 HG21 VAL A 2 1.301 -2.815 -5.262 1.00 1.00 H new ATOM 0 HG22 VAL A 2 1.385 -1.937 -3.717 1.00 1.00 H new ATOM 0 HG23 VAL A 2 0.097 -3.134 -3.991 1.00 1.00 H new ATOM 31 N CYS A 3 -2.844 -2.198 -3.996 1.00 1.00 N ATOM 32 CA CYS A 3 -3.785 -3.163 -3.454 1.00 1.00 C ATOM 33 C CYS A 3 -3.839 -4.366 -4.397 1.00 1.00 C ATOM 34 O CYS A 3 -3.817 -4.204 -5.617 1.00 1.00 O ATOM 35 CB CYS A 3 -5.168 -2.543 -3.238 1.00 1.00 C ATOM 36 SG CYS A 3 -6.562 -3.727 -3.327 1.00 1.00 S ATOM 0 H CYS A 3 -2.940 -2.025 -4.997 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.448 -3.491 -2.471 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.184 -2.057 -2.263 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.323 -1.764 -3.985 1.00 1.00 H new ATOM 0 HG CYS A 3 -6.788 -4.039 -4.569 1.00 1.00 H new ATOM 41 N ASN A 4 -3.909 -5.545 -3.796 1.00 1.00 N ATOM 42 CA ASN A 4 -3.965 -6.775 -4.568 1.00 1.00 C ATOM 43 C ASN A 4 -5.357 -6.920 -5.187 1.00 1.00 C ATOM 44 O ASN A 4 -6.363 -6.869 -4.479 1.00 1.00 O ATOM 45 CB ASN A 4 -3.715 -7.995 -3.678 1.00 1.00 C ATOM 46 CG ASN A 4 -2.249 -8.427 -3.743 1.00 1.00 C ATOM 47 OD1 ASN A 4 -1.409 -7.983 -2.978 1.00 1.00 O ATOM 48 ND2 ASN A 4 -1.987 -9.318 -4.696 1.00 1.00 N ATOM 0 H ASN A 4 -3.928 -5.675 -2.784 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.195 -6.726 -5.338 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -3.984 -7.760 -2.648 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.355 -8.818 -3.995 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.037 -9.669 -4.819 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -2.736 -9.650 -5.304 1.00 1.00 H new ATOM 55 N LEU A 5 -5.371 -7.099 -6.497 1.00 1.00 N ATOM 56 CA LEU A 5 -6.622 -7.253 -7.219 1.00 1.00 C ATOM 57 C LEU A 5 -7.272 -8.584 -6.831 1.00 1.00 C ATOM 58 O LEU A 5 -8.327 -8.602 -6.199 1.00 1.00 O ATOM 59 CB LEU A 5 -6.397 -7.098 -8.725 1.00 1.00 C ATOM 60 CG LEU A 5 -7.617 -7.336 -9.616 1.00 1.00 C ATOM 61 CD1 LEU A 5 -7.598 -6.408 -10.833 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.722 -8.809 -10.017 1.00 1.00 C ATOM 0 H LEU A 5 -4.535 -7.141 -7.080 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.319 -6.463 -6.940 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.025 -6.091 -8.914 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.611 -7.790 -9.027 1.00 1.00 H new ATOM 0 HG LEU A 5 -8.512 -7.094 -9.043 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -8.477 -6.598 -11.449 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -7.607 -5.370 -10.499 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -6.697 -6.594 -11.418 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -8.598 -8.952 -10.650 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.826 -9.102 -10.565 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -7.817 -9.424 -9.122 1.00 1.00 H new ATOM 74 N ARG A 6 -6.613 -9.663 -7.224 1.00 1.00 N ATOM 75 CA ARG A 6 -7.113 -10.995 -6.925 1.00 1.00 C ATOM 76 C ARG A 6 -7.586 -11.070 -5.471 1.00 1.00 C ATOM 77 O ARG A 6 -8.596 -11.706 -5.177 1.00 1.00 O ATOM 78 CB ARG A 6 -6.033 -12.053 -7.158 1.00 1.00 C ATOM 79 CG ARG A 6 -4.746 -11.696 -6.412 1.00 1.00 C ATOM 80 CD ARG A 6 -3.513 -12.053 -7.245 1.00 1.00 C ATOM 81 NE ARG A 6 -3.266 -13.512 -7.188 1.00 1.00 N ATOM 82 CZ ARG A 6 -2.102 -14.096 -7.538 1.00 1.00 C ATOM 83 NH1 ARG A 6 -1.065 -13.352 -7.974 1.00 1.00 N ATOM 84 NH2 ARG A 6 -1.992 -15.409 -7.445 1.00 1.00 N ATOM 0 H ARG A 6 -5.737 -9.643 -7.747 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.950 -11.193 -7.594 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -6.394 -13.026 -6.823 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -5.827 -12.139 -8.225 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -4.738 -10.631 -6.182 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -4.713 -12.227 -5.461 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -3.660 -11.741 -8.279 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -2.643 -11.514 -6.870 1.00 1.00 H new ATOM 0 HE ARG A 6 -4.024 -14.113 -6.864 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -1.157 -12.338 -8.041 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -0.189 -13.803 -8.236 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -2.780 -15.965 -7.113 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -1.119 -15.867 -7.706 1.00 1.00 H new ATOM 97 N ARG A 7 -6.833 -10.410 -4.604 1.00 1.00 N ATOM 98 CA ARG A 7 -7.163 -10.396 -3.189 1.00 1.00 C ATOM 99 C ARG A 7 -8.417 -9.552 -2.946 1.00 1.00 C ATOM 100 O ARG A 7 -9.363 -10.014 -2.309 1.00 1.00 O ATOM 101 CB ARG A 7 -6.007 -9.828 -2.360 1.00 1.00 C ATOM 102 CG ARG A 7 -6.165 -10.189 -0.882 1.00 1.00 C ATOM 103 CD ARG A 7 -5.587 -9.091 0.012 1.00 1.00 C ATOM 104 NE ARG A 7 -4.123 -9.261 0.140 1.00 1.00 N ATOM 105 CZ ARG A 7 -3.372 -8.669 1.093 1.00 1.00 C ATOM 106 NH1 ARG A 7 -3.945 -7.860 2.012 1.00 1.00 N ATOM 107 NH2 ARG A 7 -2.071 -8.892 1.115 1.00 1.00 N ATOM 0 H ARG A 7 -5.997 -9.882 -4.853 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.347 -11.425 -2.880 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.060 -10.218 -2.734 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -5.972 -8.744 -2.472 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -7.220 -10.335 -0.650 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -5.660 -11.133 -0.678 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -5.812 -8.111 -0.410 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -6.053 -9.129 0.996 1.00 1.00 H new ATOM 0 HE ARG A 7 -3.651 -9.864 -0.534 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -4.951 -7.693 1.988 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -3.371 -7.416 2.729 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -1.647 -9.504 0.418 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -1.490 -8.452 1.829 1.00 1.00 H new ATOM 120 N CYS A 8 -8.383 -8.335 -3.466 1.00 1.00 N ATOM 121 CA CYS A 8 -9.505 -7.425 -3.313 1.00 1.00 C ATOM 122 C CYS A 8 -10.755 -8.106 -3.876 1.00 1.00 C ATOM 123 O CYS A 8 -11.791 -8.154 -3.211 1.00 1.00 O ATOM 124 CB CYS A 8 -9.237 -6.077 -3.985 1.00 1.00 C ATOM 125 SG CYS A 8 -10.688 -5.331 -4.814 1.00 1.00 S ATOM 0 H CYS A 8 -7.596 -7.957 -3.994 1.00 1.00 H new ATOM 0 HA CYS A 8 -9.657 -7.205 -2.256 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.867 -5.379 -3.234 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -8.442 -6.205 -4.720 1.00 1.00 H new ATOM 0 HG CYS A 8 -11.739 -5.476 -4.063 1.00 1.00 H new ATOM 130 N GLN A 9 -10.618 -8.611 -5.091 1.00 1.00 N ATOM 131 CA GLN A 9 -11.724 -9.285 -5.750 1.00 1.00 C ATOM 132 C GLN A 9 -12.277 -10.397 -4.857 1.00 1.00 C ATOM 133 O GLN A 9 -13.475 -10.445 -4.590 1.00 1.00 O ATOM 134 CB GLN A 9 -11.295 -9.838 -7.112 1.00 1.00 C ATOM 135 CG GLN A 9 -10.818 -8.715 -8.034 1.00 1.00 C ATOM 136 CD GLN A 9 -11.052 -9.075 -9.502 1.00 1.00 C ATOM 137 OE1 GLN A 9 -10.424 -10.181 -9.896 1.00 1.00 O flip ATOM 138 NE2 GLN A 9 -11.755 -8.396 -10.231 1.00 1.00 N flip ATOM 0 H GLN A 9 -9.758 -8.568 -5.638 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.517 -8.557 -5.922 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.496 -10.567 -6.977 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -12.131 -10.363 -7.575 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.347 -7.793 -7.793 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.757 -8.528 -7.866 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.209 -7.559 -9.866 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.889 -8.666 -11.206 1.00 1.00 H new ATOM 147 N LEU A 10 -11.374 -11.262 -4.417 1.00 1.00 N ATOM 148 CA LEU A 10 -11.755 -12.370 -3.558 1.00 1.00 C ATOM 149 C LEU A 10 -12.466 -11.827 -2.317 1.00 1.00 C ATOM 150 O LEU A 10 -13.337 -12.490 -1.755 1.00 1.00 O ATOM 151 CB LEU A 10 -10.541 -13.243 -3.237 1.00 1.00 C ATOM 152 CG LEU A 10 -10.042 -14.140 -4.372 1.00 1.00 C ATOM 153 CD1 LEU A 10 -8.690 -14.768 -4.022 1.00 1.00 C ATOM 154 CD2 LEU A 10 -11.086 -15.198 -4.736 1.00 1.00 C ATOM 0 H LEU A 10 -10.380 -11.217 -4.640 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.461 -13.023 -4.071 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -9.723 -12.593 -2.927 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.788 -13.874 -2.383 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.891 -13.519 -5.255 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -8.359 -15.400 -4.846 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -7.956 -13.980 -3.851 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -8.792 -15.371 -3.120 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -10.705 -15.821 -5.545 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -11.293 -15.820 -3.865 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -12.005 -14.707 -5.058 1.00 1.00 H new ATOM 166 N SER A 11 -12.071 -10.624 -1.926 1.00 1.00 N ATOM 167 CA SER A 11 -12.660 -9.983 -0.763 1.00 1.00 C ATOM 168 C SER A 11 -14.147 -9.722 -1.006 1.00 1.00 C ATOM 169 O SER A 11 -14.986 -10.065 -0.174 1.00 1.00 O ATOM 170 CB SER A 11 -11.937 -8.676 -0.430 1.00 1.00 C ATOM 171 OG SER A 11 -11.689 -8.544 0.964 1.00 1.00 O ATOM 0 H SER A 11 -11.349 -10.076 -2.395 1.00 1.00 H new ATOM 0 HA SER A 11 -12.551 -10.654 0.089 1.00 1.00 H new ATOM 0 HB2 SER A 11 -10.992 -8.636 -0.972 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.536 -7.833 -0.773 1.00 1.00 H new ATOM 0 HG SER A 11 -11.225 -7.698 1.135 1.00 1.00 H new ATOM 177 N CYS A 12 -14.428 -9.115 -2.151 1.00 1.00 N ATOM 178 CA CYS A 12 -15.800 -8.804 -2.513 1.00 1.00 C ATOM 179 C CYS A 12 -16.532 -10.116 -2.802 1.00 1.00 C ATOM 180 O CYS A 12 -17.711 -10.258 -2.482 1.00 1.00 O ATOM 181 CB CYS A 12 -15.867 -7.840 -3.699 1.00 1.00 C ATOM 182 SG CYS A 12 -15.192 -6.170 -3.370 1.00 1.00 S ATOM 0 H CYS A 12 -13.730 -8.831 -2.838 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.289 -8.292 -1.684 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.323 -8.278 -4.536 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.907 -7.741 -4.011 1.00 1.00 H new ATOM 187 N ARG A 13 -15.802 -11.043 -3.406 1.00 1.00 N ATOM 188 CA ARG A 13 -16.366 -12.338 -3.742 1.00 1.00 C ATOM 189 C ARG A 13 -17.030 -12.964 -2.513 1.00 1.00 C ATOM 190 O ARG A 13 -17.881 -13.842 -2.643 1.00 1.00 O ATOM 191 CB ARG A 13 -15.288 -13.289 -4.268 1.00 1.00 C ATOM 192 CG ARG A 13 -15.910 -14.435 -5.067 1.00 1.00 C ATOM 193 CD ARG A 13 -15.432 -15.790 -4.546 1.00 1.00 C ATOM 194 NE ARG A 13 -16.274 -16.220 -3.408 1.00 1.00 N ATOM 195 CZ ARG A 13 -16.258 -17.463 -2.880 1.00 1.00 C ATOM 196 NH1 ARG A 13 -15.441 -18.410 -3.386 1.00 1.00 N ATOM 197 NH2 ARG A 13 -17.053 -17.736 -1.863 1.00 1.00 N ATOM 0 H ARG A 13 -14.825 -10.922 -3.671 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.111 -12.182 -4.523 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.589 -12.739 -4.898 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.715 -13.692 -3.433 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -16.997 -14.380 -5.003 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -15.647 -14.333 -6.120 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -15.477 -16.532 -5.343 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -14.390 -15.722 -4.233 1.00 1.00 H new ATOM 0 HE ARG A 13 -16.907 -15.534 -2.996 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -14.830 -18.189 -4.172 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -15.434 -19.347 -2.982 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -17.667 -17.013 -1.487 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -17.053 -18.670 -1.452 1.00 1.00 H new ATOM 210 N SER A 14 -16.618 -12.483 -1.350 1.00 1.00 N ATOM 211 CA SER A 14 -17.161 -12.984 -0.102 1.00 1.00 C ATOM 212 C SER A 14 -18.690 -12.935 -0.137 1.00 1.00 C ATOM 213 O SER A 14 -19.356 -13.876 0.285 1.00 1.00 O ATOM 214 CB SER A 14 -16.634 -12.182 1.090 1.00 1.00 C ATOM 215 OG SER A 14 -16.685 -12.929 2.300 1.00 1.00 O ATOM 0 H SER A 14 -15.915 -11.752 -1.247 1.00 1.00 H new ATOM 0 HA SER A 14 -16.839 -14.018 0.018 1.00 1.00 H new ATOM 0 HB2 SER A 14 -15.606 -11.877 0.895 1.00 1.00 H new ATOM 0 HB3 SER A 14 -17.221 -11.271 1.202 1.00 1.00 H new ATOM 0 HG SER A 14 -16.339 -12.383 3.036 1.00 1.00 H new ATOM 221 N LEU A 15 -19.201 -11.826 -0.648 1.00 1.00 N ATOM 222 CA LEU A 15 -20.638 -11.640 -0.746 1.00 1.00 C ATOM 223 C LEU A 15 -21.182 -12.493 -1.895 1.00 1.00 C ATOM 224 O LEU A 15 -22.367 -12.819 -1.925 1.00 1.00 O ATOM 225 CB LEU A 15 -20.980 -10.154 -0.871 1.00 1.00 C ATOM 226 CG LEU A 15 -21.515 -9.480 0.391 1.00 1.00 C ATOM 227 CD1 LEU A 15 -21.591 -7.963 0.215 1.00 1.00 C ATOM 228 CD2 LEU A 15 -22.861 -10.077 0.803 1.00 1.00 C ATOM 0 H LEU A 15 -18.645 -11.046 -0.999 1.00 1.00 H new ATOM 0 HA LEU A 15 -21.128 -11.981 0.166 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -20.084 -9.621 -1.191 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.720 -10.038 -1.663 1.00 1.00 H new ATOM 0 HG LEU A 15 -20.814 -9.674 1.203 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -21.975 -7.510 1.129 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -20.596 -7.571 0.006 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -22.256 -7.726 -0.615 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -23.219 -9.579 1.704 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -23.583 -9.936 -0.001 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -22.741 -11.142 1.000 1.00 1.00 H new ATOM 240 N GLY A 16 -20.287 -12.831 -2.812 1.00 1.00 N ATOM 241 CA GLY A 16 -20.660 -13.641 -3.959 1.00 1.00 C ATOM 242 C GLY A 16 -20.458 -12.870 -5.265 1.00 1.00 C ATOM 243 O GLY A 16 -20.146 -13.460 -6.298 1.00 1.00 O ATOM 0 H GLY A 16 -19.304 -12.559 -2.784 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.062 -14.552 -3.975 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.703 -13.945 -3.870 1.00 1.00 H new ATOM 247 N LEU A 17 -20.642 -11.561 -5.176 1.00 1.00 N ATOM 248 CA LEU A 17 -20.484 -10.701 -6.335 1.00 1.00 C ATOM 249 C LEU A 17 -19.004 -10.634 -6.718 1.00 1.00 C ATOM 250 O LEU A 17 -18.208 -11.464 -6.279 1.00 1.00 O ATOM 251 CB LEU A 17 -21.115 -9.332 -6.079 1.00 1.00 C ATOM 252 CG LEU A 17 -20.303 -8.370 -5.210 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.957 -6.988 -5.161 1.00 1.00 C ATOM 254 CD2 LEU A 17 -20.083 -8.950 -3.811 1.00 1.00 C ATOM 0 H LEU A 17 -20.900 -11.075 -4.317 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.017 -11.116 -7.191 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.299 -8.854 -7.041 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -22.086 -9.484 -5.608 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.321 -8.244 -5.666 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.359 -6.324 -4.537 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -21.019 -6.579 -6.169 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.960 -7.075 -4.742 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.503 -8.247 -3.213 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -21.047 -9.124 -3.333 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.542 -9.893 -3.889 1.00 1.00 H new ATOM 266 N LEU A 18 -18.679 -9.639 -7.530 1.00 1.00 N ATOM 267 CA LEU A 18 -17.308 -9.453 -7.973 1.00 1.00 C ATOM 268 C LEU A 18 -16.844 -8.044 -7.601 1.00 1.00 C ATOM 269 O LEU A 18 -17.663 -7.150 -7.392 1.00 1.00 O ATOM 270 CB LEU A 18 -17.182 -9.769 -9.466 1.00 1.00 C ATOM 271 CG LEU A 18 -17.395 -8.594 -10.422 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.149 -8.347 -11.273 1.00 1.00 C ATOM 273 CD2 LEU A 18 -18.644 -8.807 -11.279 1.00 1.00 C ATOM 0 H LEU A 18 -19.341 -8.953 -7.893 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.644 -10.152 -7.465 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.190 -10.183 -9.647 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -17.903 -10.548 -9.714 1.00 1.00 H new ATOM 0 HG LEU A 18 -17.561 -7.695 -9.829 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.327 -7.507 -11.944 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.304 -8.120 -10.623 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -15.926 -9.238 -11.859 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -18.774 -7.958 -11.950 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -18.532 -9.719 -11.865 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -19.518 -8.896 -10.633 1.00 1.00 H new ATOM 285 N GLY A 19 -15.529 -7.886 -7.535 1.00 1.00 N ATOM 286 CA GLY A 19 -14.945 -6.601 -7.192 1.00 1.00 C ATOM 287 C GLY A 19 -13.616 -6.391 -7.923 1.00 1.00 C ATOM 288 O GLY A 19 -13.228 -7.204 -8.761 1.00 1.00 O ATOM 0 H GLY A 19 -14.852 -8.628 -7.714 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.638 -5.801 -7.453 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.785 -6.546 -6.115 1.00 1.00 H new ATOM 292 N LYS A 20 -12.956 -5.295 -7.578 1.00 1.00 N ATOM 293 CA LYS A 20 -11.679 -4.968 -8.190 1.00 1.00 C ATOM 294 C LYS A 20 -11.004 -3.856 -7.385 1.00 1.00 C ATOM 295 O LYS A 20 -11.673 -2.956 -6.880 1.00 1.00 O ATOM 296 CB LYS A 20 -11.866 -4.629 -9.671 1.00 1.00 C ATOM 297 CG LYS A 20 -12.036 -3.121 -9.871 1.00 1.00 C ATOM 298 CD LYS A 20 -10.678 -2.422 -9.939 1.00 1.00 C ATOM 299 CE LYS A 20 -10.187 -2.316 -11.383 1.00 1.00 C ATOM 300 NZ LYS A 20 -9.180 -1.237 -11.511 1.00 1.00 N ATOM 0 H LYS A 20 -13.281 -4.623 -6.883 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.012 -5.830 -8.166 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -11.005 -4.980 -10.240 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -12.740 -5.152 -10.060 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -12.593 -2.933 -10.789 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -12.623 -2.705 -9.052 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -10.756 -1.426 -9.504 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -9.951 -2.974 -9.344 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -9.753 -3.266 -11.696 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -11.029 -2.116 -12.046 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -8.857 -1.179 -12.498 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -9.606 -0.330 -11.232 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -8.369 -1.444 -10.893 1.00 1.00 H new ATOM 313 N CYS A 21 -9.686 -3.951 -7.293 1.00 1.00 N ATOM 314 CA CYS A 21 -8.912 -2.967 -6.559 1.00 1.00 C ATOM 315 C CYS A 21 -8.921 -1.659 -7.355 1.00 1.00 C ATOM 316 O CYS A 21 -8.081 -1.455 -8.231 1.00 1.00 O ATOM 317 CB CYS A 21 -7.489 -3.455 -6.280 1.00 1.00 C ATOM 318 SG CYS A 21 -7.162 -3.915 -4.541 1.00 1.00 S ATOM 0 H CYS A 21 -9.134 -4.697 -7.716 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.365 -2.802 -5.582 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -7.285 -4.318 -6.914 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -6.788 -2.673 -6.572 1.00 1.00 H new ATOM 0 HG CYS A 21 -7.298 -2.868 -3.782 1.00 1.00 H new ATOM 323 N ILE A 22 -9.879 -0.807 -7.021 1.00 1.00 N ATOM 324 CA ILE A 22 -10.009 0.470 -7.695 1.00 1.00 C ATOM 325 C ILE A 22 -8.989 1.451 -7.112 1.00 1.00 C ATOM 326 O ILE A 22 -9.201 2.010 -6.038 1.00 1.00 O ATOM 327 CB ILE A 22 -11.452 0.971 -7.622 1.00 1.00 C ATOM 328 CG1 ILE A 22 -12.413 -0.027 -8.270 1.00 1.00 C ATOM 329 CG2 ILE A 22 -11.581 2.366 -8.234 1.00 1.00 C ATOM 330 CD1 ILE A 22 -12.494 0.192 -9.781 1.00 1.00 C ATOM 0 H ILE A 22 -10.572 -0.978 -6.292 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.786 0.366 -8.757 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.730 1.053 -6.571 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -12.080 -1.044 -8.064 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -13.405 0.079 -7.830 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -12.617 2.698 -8.169 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.942 3.062 -7.691 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -11.276 2.334 -9.280 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -13.184 -0.531 -10.217 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -12.850 1.202 -9.984 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -11.505 0.061 -10.221 1.00 1.00 H new ATOM 342 N GLY A 23 -7.901 1.631 -7.849 1.00 1.00 N ATOM 343 CA GLY A 23 -6.849 2.535 -7.421 1.00 1.00 C ATOM 344 C GLY A 23 -6.208 2.052 -6.117 1.00 1.00 C ATOM 345 O GLY A 23 -5.158 1.411 -6.137 1.00 1.00 O ATOM 0 H GLY A 23 -7.727 1.165 -8.740 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -6.089 2.608 -8.199 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -7.259 3.535 -7.280 1.00 1.00 H new ATOM 349 N VAL A 24 -6.868 2.379 -5.015 1.00 1.00 N ATOM 350 CA VAL A 24 -6.375 1.988 -3.705 1.00 1.00 C ATOM 351 C VAL A 24 -7.558 1.572 -2.825 1.00 1.00 C ATOM 352 O VAL A 24 -7.428 1.489 -1.605 1.00 1.00 O ATOM 353 CB VAL A 24 -5.547 3.121 -3.097 1.00 1.00 C ATOM 354 CG1 VAL A 24 -6.423 4.052 -2.260 1.00 1.00 C ATOM 355 CG2 VAL A 24 -4.387 2.565 -2.266 1.00 1.00 C ATOM 0 H VAL A 24 -7.739 2.910 -5.003 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.711 1.128 -3.787 1.00 1.00 H new ATOM 0 HB VAL A 24 -5.125 3.705 -3.915 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -5.809 4.849 -1.839 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -7.199 4.486 -2.891 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -6.887 3.486 -1.452 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.813 3.390 -1.844 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.781 1.947 -1.459 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.740 1.961 -2.902 1.00 1.00 H new ATOM 365 N LYS A 25 -8.682 1.323 -3.480 1.00 1.00 N ATOM 366 CA LYS A 25 -9.885 0.919 -2.773 1.00 1.00 C ATOM 367 C LYS A 25 -10.622 -0.138 -3.593 1.00 1.00 C ATOM 368 O LYS A 25 -11.048 0.122 -4.717 1.00 1.00 O ATOM 369 CB LYS A 25 -10.743 2.140 -2.434 1.00 1.00 C ATOM 370 CG LYS A 25 -11.114 2.918 -3.700 1.00 1.00 C ATOM 371 CD LYS A 25 -12.594 3.306 -3.691 1.00 1.00 C ATOM 372 CE LYS A 25 -13.210 3.146 -5.081 1.00 1.00 C ATOM 373 NZ LYS A 25 -13.709 4.447 -5.579 1.00 1.00 N ATOM 0 H LYS A 25 -8.785 1.393 -4.492 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.629 0.462 -1.817 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -11.650 1.821 -1.920 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -10.201 2.791 -1.748 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -10.500 3.815 -3.773 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -10.899 2.312 -4.580 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -13.133 2.683 -2.977 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -12.701 4.338 -3.358 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -12.467 2.747 -5.771 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -14.028 2.427 -5.042 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -14.124 4.321 -6.524 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -14.433 4.813 -4.929 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -12.921 5.123 -5.635 1.00 1.00 H new ATOM 386 N CYS A 26 -10.751 -1.315 -2.999 1.00 1.00 N ATOM 387 CA CYS A 26 -11.430 -2.416 -3.659 1.00 1.00 C ATOM 388 C CYS A 26 -12.934 -2.149 -3.618 1.00 1.00 C ATOM 389 O CYS A 26 -13.478 -1.803 -2.572 1.00 1.00 O ATOM 390 CB CYS A 26 -11.072 -3.764 -3.028 1.00 1.00 C ATOM 391 SG CYS A 26 -11.556 -5.228 -4.014 1.00 1.00 S ATOM 0 H CYS A 26 -10.396 -1.530 -2.067 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.102 -2.477 -4.697 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -9.995 -3.796 -2.861 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.548 -3.829 -2.050 1.00 1.00 H new ATOM 0 HG CYS A 26 -10.833 -5.283 -5.093 1.00 1.00 H new ATOM 396 N GLU A 27 -13.567 -2.321 -4.771 1.00 1.00 N ATOM 397 CA GLU A 27 -14.999 -2.102 -4.879 1.00 1.00 C ATOM 398 C GLU A 27 -15.700 -3.390 -5.312 1.00 1.00 C ATOM 399 O GLU A 27 -15.152 -4.170 -6.089 1.00 1.00 O ATOM 400 CB GLU A 27 -15.307 -0.959 -5.847 1.00 1.00 C ATOM 401 CG GLU A 27 -15.294 -1.448 -7.296 1.00 1.00 C ATOM 402 CD GLU A 27 -15.739 -0.340 -8.253 1.00 1.00 C ATOM 403 OE1 GLU A 27 -15.062 -0.082 -9.260 1.00 1.00 O ATOM 404 OE2 GLU A 27 -16.831 0.258 -7.921 1.00 1.00 O ATOM 0 H GLU A 27 -13.113 -2.610 -5.638 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.379 -1.816 -3.898 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -16.282 -0.532 -5.612 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -14.572 -0.164 -5.721 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -14.291 -1.782 -7.562 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -15.954 -2.309 -7.399 1.00 1.00 H new ATOM 412 N CYS A 28 -16.904 -3.576 -4.789 1.00 1.00 N ATOM 413 CA CYS A 28 -17.688 -4.756 -5.112 1.00 1.00 C ATOM 414 C CYS A 28 -18.846 -4.332 -6.017 1.00 1.00 C ATOM 415 O CYS A 28 -19.514 -3.334 -5.749 1.00 1.00 O ATOM 416 CB CYS A 28 -18.180 -5.471 -3.851 1.00 1.00 C ATOM 417 SG CYS A 28 -16.933 -5.618 -2.519 1.00 1.00 S ATOM 0 H CYS A 28 -17.356 -2.928 -4.143 1.00 1.00 H new ATOM 0 HA CYS A 28 -17.063 -5.477 -5.639 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -19.046 -4.937 -3.461 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.518 -6.470 -4.125 1.00 1.00 H new ATOM 422 N VAL A 29 -19.048 -5.110 -7.068 1.00 1.00 N ATOM 423 CA VAL A 29 -20.115 -4.826 -8.014 1.00 1.00 C ATOM 424 C VAL A 29 -20.743 -6.142 -8.478 1.00 1.00 C ATOM 425 O VAL A 29 -20.100 -7.189 -8.432 1.00 1.00 O ATOM 426 CB VAL A 29 -19.579 -3.982 -9.172 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.061 -2.630 -8.671 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.490 -4.734 -9.943 1.00 1.00 C ATOM 0 H VAL A 29 -18.492 -5.937 -7.287 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.900 -4.239 -7.537 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.405 -3.793 -9.858 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -18.686 -2.049 -9.514 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -19.873 -2.086 -8.188 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.256 -2.792 -7.954 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -18.127 -4.111 -10.760 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.664 -4.968 -9.271 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -18.903 -5.658 -10.347 1.00 1.00 H new ATOM 438 N LYS A 30 -21.991 -6.046 -8.910 1.00 1.00 N ATOM 439 CA LYS A 30 -22.714 -7.214 -9.381 1.00 1.00 C ATOM 440 C LYS A 30 -22.234 -7.573 -10.788 1.00 1.00 C ATOM 441 O LYS A 30 -21.244 -7.025 -11.269 1.00 1.00 O ATOM 442 CB LYS A 30 -24.224 -6.986 -9.284 1.00 1.00 C ATOM 443 CG LYS A 30 -24.777 -6.419 -10.592 1.00 1.00 C ATOM 444 CD LYS A 30 -25.860 -5.372 -10.321 1.00 1.00 C ATOM 445 CE LYS A 30 -25.760 -4.210 -11.312 1.00 1.00 C ATOM 446 NZ LYS A 30 -25.867 -4.704 -12.702 1.00 1.00 N ATOM 0 H LYS A 30 -22.521 -5.175 -8.944 1.00 1.00 H new ATOM 0 HA LYS A 30 -22.505 -8.074 -8.744 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -24.723 -7.927 -9.051 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -24.440 -6.299 -8.466 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -23.968 -5.970 -11.169 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -25.190 -7.226 -11.197 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -26.844 -5.834 -10.395 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -25.760 -4.996 -9.303 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -26.552 -3.487 -11.115 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -24.812 -3.689 -11.177 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -26.019 -3.901 -13.345 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -24.989 -5.196 -12.964 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -26.669 -5.363 -12.776 1.00 1.00 H new ATOM 459 N HIS A 31 -22.960 -8.491 -11.410 1.00 1.00 N ATOM 460 CA HIS A 31 -22.621 -8.929 -12.754 1.00 1.00 C ATOM 461 C HIS A 31 -23.320 -8.030 -13.778 1.00 1.00 C ATOM 462 O HIS A 31 -24.402 -7.508 -13.514 1.00 1.00 O ATOM 463 CB HIS A 31 -22.953 -10.410 -12.942 1.00 1.00 C ATOM 464 CG HIS A 31 -21.815 -11.228 -13.507 1.00 1.00 C ATOM 465 ND1 HIS A 31 -21.527 -11.279 -14.859 1.00 1.00 N ATOM 466 CD2 HIS A 31 -20.897 -12.023 -12.887 1.00 1.00 C ATOM 467 CE1 HIS A 31 -20.481 -12.074 -15.035 1.00 1.00 C ATOM 468 NE2 HIS A 31 -20.094 -12.535 -13.810 1.00 1.00 N ATOM 0 H HIS A 31 -23.781 -8.943 -11.008 1.00 1.00 H new ATOM 0 HA HIS A 31 -21.547 -8.834 -12.912 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -23.247 -10.831 -11.980 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -23.814 -10.498 -13.605 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -20.834 -12.205 -11.824 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -20.017 -12.314 -15.980 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -19.315 -13.169 -13.633 1.00 1.00 H new TER 476 HIS A 31