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 3 CYS SG : rot -121:sc= -19.9! USER MOD Set 1.2: A 8 CYS SG : rot -171:sc= -20.6! USER MOD Set 1.3: A 21 CYS SG : rot -174:sc= -27.1! USER MOD Set 1.4: A 26 CYS SG : rot -115:sc= -35.2! USER MOD Single : A 1 THR N :NH3+ 172:sc= 0.00152 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.0105 X(o=-0.01,f=0) USER MOD Single : A 9 GLN : amide:sc= -1.76 K(o=-1.8,f=-7.7!) 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+ 175:sc= 0 (180deg=-0.0291) USER MOD Single : A 31 HIS : no HD1:sc= -0.215 X(o=-0.22,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 0.792 0.119 0.135 1.00 1.00 N ATOM 2 CA THR A 1 0.675 1.170 -0.856 1.00 1.00 C ATOM 3 C THR A 1 -0.265 0.736 -1.979 1.00 1.00 C ATOM 4 O THR A 1 -1.286 1.379 -2.222 1.00 1.00 O ATOM 5 CB THR A 1 2.084 1.516 -1.347 1.00 1.00 C ATOM 6 OG1 THR A 1 2.689 2.166 -0.232 1.00 1.00 O ATOM 7 CG2 THR A 1 2.078 2.583 -2.443 1.00 1.00 C ATOM 0 H1 THR A 1 1.534 0.369 0.820 1.00 1.00 H new ATOM 0 H2 THR A 1 -0.115 0.008 0.632 1.00 1.00 H new ATOM 0 H3 THR A 1 1.041 -0.775 -0.335 1.00 1.00 H new ATOM 0 HA THR A 1 0.233 2.070 -0.429 1.00 1.00 H new ATOM 0 HB THR A 1 2.569 0.615 -1.722 1.00 1.00 H new ATOM 0 HG1 THR A 1 3.606 2.423 -0.462 1.00 1.00 H new ATOM 0 HG21 THR A 1 3.102 2.790 -2.754 1.00 1.00 H new ATOM 0 HG22 THR A 1 1.504 2.224 -3.297 1.00 1.00 H new ATOM 0 HG23 THR A 1 1.623 3.496 -2.059 1.00 1.00 H new ATOM 15 N VAL A 2 0.106 -0.346 -2.639 1.00 1.00 N ATOM 16 CA VAL A 2 -0.691 -0.874 -3.731 1.00 1.00 C ATOM 17 C VAL A 2 -1.908 -1.601 -3.161 1.00 1.00 C ATOM 18 O VAL A 2 -2.060 -1.707 -1.944 1.00 1.00 O ATOM 19 CB VAL A 2 0.166 -1.761 -4.630 1.00 1.00 C ATOM 20 CG1 VAL A 2 1.307 -0.960 -5.263 1.00 1.00 C ATOM 21 CG2 VAL A 2 0.707 -2.965 -3.856 1.00 1.00 C ATOM 0 H VAL A 2 0.954 -0.876 -2.438 1.00 1.00 H new ATOM 0 HA VAL A 2 -1.059 -0.063 -4.359 1.00 1.00 H new ATOM 0 HB VAL A 2 -0.468 -2.136 -5.434 1.00 1.00 H new ATOM 0 HG11 VAL A 2 1.903 -1.615 -5.899 1.00 1.00 H new ATOM 0 HG12 VAL A 2 0.893 -0.150 -5.863 1.00 1.00 H new ATOM 0 HG13 VAL A 2 1.939 -0.544 -4.478 1.00 1.00 H new ATOM 0 HG21 VAL A 2 1.314 -3.581 -4.519 1.00 1.00 H new ATOM 0 HG22 VAL A 2 1.318 -2.617 -3.023 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -0.125 -3.556 -3.474 1.00 1.00 H new ATOM 31 N CYS A 3 -2.746 -2.086 -4.065 1.00 1.00 N ATOM 32 CA CYS A 3 -3.947 -2.803 -3.666 1.00 1.00 C ATOM 33 C CYS A 3 -3.995 -4.125 -4.436 1.00 1.00 C ATOM 34 O CYS A 3 -3.997 -4.131 -5.665 1.00 1.00 O ATOM 35 CB CYS A 3 -5.206 -1.965 -3.890 1.00 1.00 C ATOM 36 SG CYS A 3 -6.690 -2.922 -4.368 1.00 1.00 S ATOM 0 H CYS A 3 -2.618 -1.997 -5.073 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.913 -3.008 -2.596 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.426 -1.413 -2.976 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.001 -1.227 -4.666 1.00 1.00 H new ATOM 0 HG CYS A 3 -7.125 -2.502 -5.519 1.00 1.00 H new ATOM 41 N ASN A 4 -4.030 -5.212 -3.679 1.00 1.00 N ATOM 42 CA ASN A 4 -4.079 -6.535 -4.275 1.00 1.00 C ATOM 43 C ASN A 4 -5.447 -6.748 -4.929 1.00 1.00 C ATOM 44 O ASN A 4 -6.465 -6.809 -4.240 1.00 1.00 O ATOM 45 CB ASN A 4 -3.888 -7.623 -3.215 1.00 1.00 C ATOM 46 CG ASN A 4 -2.406 -7.809 -2.882 1.00 1.00 C ATOM 47 OD1 ASN A 4 -1.929 -7.425 -1.828 1.00 1.00 O ATOM 48 ND2 ASN A 4 -1.709 -8.419 -3.836 1.00 1.00 N ATOM 0 H ASN A 4 -4.025 -5.203 -2.659 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.278 -6.602 -5.011 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.437 -7.356 -2.312 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.305 -8.564 -3.575 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -0.712 -8.591 -3.708 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -2.172 -8.715 -4.696 1.00 1.00 H new ATOM 55 N LEU A 5 -5.427 -6.852 -6.248 1.00 1.00 N ATOM 56 CA LEU A 5 -6.651 -7.056 -7.003 1.00 1.00 C ATOM 57 C LEU A 5 -7.243 -8.421 -6.645 1.00 1.00 C ATOM 58 O LEU A 5 -8.254 -8.500 -5.948 1.00 1.00 O ATOM 59 CB LEU A 5 -6.398 -6.868 -8.499 1.00 1.00 C ATOM 60 CG LEU A 5 -7.515 -7.338 -9.433 1.00 1.00 C ATOM 61 CD1 LEU A 5 -8.701 -6.374 -9.399 1.00 1.00 C ATOM 62 CD2 LEU A 5 -6.989 -7.547 -10.854 1.00 1.00 C ATOM 0 H LEU A 5 -4.581 -6.799 -6.815 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.394 -6.305 -6.734 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.216 -5.810 -8.686 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.484 -7.400 -8.762 1.00 1.00 H new ATOM 0 HG LEU A 5 -7.874 -8.303 -9.076 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -9.480 -6.732 -10.072 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -9.095 -6.318 -8.384 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -8.374 -5.384 -9.717 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -7.803 -7.881 -11.498 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.587 -6.608 -11.235 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -6.202 -8.301 -10.843 1.00 1.00 H new ATOM 74 N ARG A 6 -6.591 -9.462 -7.143 1.00 1.00 N ATOM 75 CA ARG A 6 -7.040 -10.819 -6.885 1.00 1.00 C ATOM 76 C ARG A 6 -7.516 -10.956 -5.437 1.00 1.00 C ATOM 77 O ARG A 6 -8.479 -11.670 -5.161 1.00 1.00 O ATOM 78 CB ARG A 6 -5.921 -11.828 -7.146 1.00 1.00 C ATOM 79 CG ARG A 6 -6.062 -12.458 -8.533 1.00 1.00 C ATOM 80 CD ARG A 6 -4.878 -12.086 -9.427 1.00 1.00 C ATOM 81 NE ARG A 6 -5.009 -12.745 -10.745 1.00 1.00 N ATOM 82 CZ ARG A 6 -3.969 -13.044 -11.550 1.00 1.00 C ATOM 83 NH1 ARG A 6 -2.707 -12.742 -11.178 1.00 1.00 N ATOM 84 NH2 ARG A 6 -4.203 -13.635 -12.706 1.00 1.00 N ATOM 0 H ARG A 6 -5.755 -9.392 -7.724 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.867 -11.029 -7.563 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -4.954 -11.332 -7.065 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -5.945 -12.608 -6.385 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -6.125 -13.542 -8.439 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -6.991 -12.124 -8.996 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -4.835 -11.004 -9.555 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -3.945 -12.388 -8.952 1.00 1.00 H new ATOM 0 HE ARG A 6 -5.946 -12.989 -11.066 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -2.535 -12.285 -10.283 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -1.926 -12.971 -11.792 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -5.160 -13.859 -12.980 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -3.427 -13.868 -13.326 1.00 1.00 H new ATOM 97 N ARG A 7 -6.819 -10.259 -4.551 1.00 1.00 N ATOM 98 CA ARG A 7 -7.155 -10.294 -3.138 1.00 1.00 C ATOM 99 C ARG A 7 -8.470 -9.552 -2.889 1.00 1.00 C ATOM 100 O ARG A 7 -9.405 -10.111 -2.318 1.00 1.00 O ATOM 101 CB ARG A 7 -6.052 -9.659 -2.292 1.00 1.00 C ATOM 102 CG ARG A 7 -6.313 -9.873 -0.800 1.00 1.00 C ATOM 103 CD ARG A 7 -5.769 -11.224 -0.334 1.00 1.00 C ATOM 104 NE ARG A 7 -4.547 -11.027 0.471 1.00 1.00 N ATOM 105 CZ ARG A 7 -4.538 -10.483 1.708 1.00 1.00 C ATOM 106 NH1 ARG A 7 -5.688 -10.079 2.286 1.00 1.00 N ATOM 107 NH2 ARG A 7 -3.388 -10.354 2.342 1.00 1.00 N ATOM 0 H ARG A 7 -6.022 -9.666 -4.785 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.261 -11.339 -2.848 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.088 -10.091 -2.562 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -5.994 -8.592 -2.505 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -5.845 -9.072 -0.227 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -7.384 -9.822 -0.604 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -6.523 -11.745 0.256 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -5.549 -11.853 -1.196 1.00 1.00 H new ATOM 0 HE ARG A 7 -3.656 -11.319 0.069 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -6.573 -10.183 1.789 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -5.673 -9.669 3.220 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -2.523 -10.663 1.898 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -3.364 -9.945 3.276 1.00 1.00 H new ATOM 120 N CYS A 8 -8.500 -8.302 -3.330 1.00 1.00 N ATOM 121 CA CYS A 8 -9.686 -7.478 -3.161 1.00 1.00 C ATOM 122 C CYS A 8 -10.873 -8.207 -3.794 1.00 1.00 C ATOM 123 O CYS A 8 -11.916 -8.365 -3.163 1.00 1.00 O ATOM 124 CB CYS A 8 -9.490 -6.082 -3.755 1.00 1.00 C ATOM 125 SG CYS A 8 -10.770 -5.576 -4.963 1.00 1.00 S ATOM 0 H CYS A 8 -7.723 -7.840 -3.803 1.00 1.00 H new ATOM 0 HA CYS A 8 -9.880 -7.327 -2.099 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -9.470 -5.356 -2.942 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -8.515 -6.043 -4.241 1.00 1.00 H new ATOM 0 HG CYS A 8 -10.411 -4.466 -5.536 1.00 1.00 H new ATOM 130 N GLN A 9 -10.674 -8.630 -5.033 1.00 1.00 N ATOM 131 CA GLN A 9 -11.714 -9.339 -5.758 1.00 1.00 C ATOM 132 C GLN A 9 -12.253 -10.498 -4.917 1.00 1.00 C ATOM 133 O GLN A 9 -13.461 -10.610 -4.707 1.00 1.00 O ATOM 134 CB GLN A 9 -11.201 -9.836 -7.110 1.00 1.00 C ATOM 135 CG GLN A 9 -10.680 -8.674 -7.960 1.00 1.00 C ATOM 136 CD GLN A 9 -10.648 -9.051 -9.442 1.00 1.00 C ATOM 137 OE1 GLN A 9 -9.600 -9.250 -10.037 1.00 1.00 O ATOM 138 NE2 GLN A 9 -11.849 -9.137 -10.004 1.00 1.00 N ATOM 0 H GLN A 9 -9.807 -8.495 -5.554 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.531 -8.644 -5.950 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.405 -10.564 -6.956 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -12.003 -10.349 -7.641 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.316 -7.800 -7.817 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.679 -8.397 -7.630 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.686 -8.958 -9.449 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.934 -9.382 -10.990 1.00 1.00 H new ATOM 147 N LEU A 10 -11.331 -11.333 -4.458 1.00 1.00 N ATOM 148 CA LEU A 10 -11.697 -12.479 -3.644 1.00 1.00 C ATOM 149 C LEU A 10 -12.442 -11.998 -2.398 1.00 1.00 C ATOM 150 O LEU A 10 -13.287 -12.712 -1.860 1.00 1.00 O ATOM 151 CB LEU A 10 -10.465 -13.332 -3.335 1.00 1.00 C ATOM 152 CG LEU A 10 -9.901 -14.147 -4.502 1.00 1.00 C ATOM 153 CD1 LEU A 10 -8.537 -14.737 -4.149 1.00 1.00 C ATOM 154 CD2 LEU A 10 -10.894 -15.223 -4.947 1.00 1.00 C ATOM 0 H LEU A 10 -10.331 -11.238 -4.635 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.379 -13.132 -4.190 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -9.678 -12.676 -2.962 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.717 -14.019 -2.527 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.751 -13.476 -5.348 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -8.159 -15.311 -4.995 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -7.841 -13.931 -3.917 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -8.637 -15.391 -3.282 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -10.470 -15.788 -5.777 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -11.097 -15.897 -4.115 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -11.823 -14.751 -5.266 1.00 1.00 H new ATOM 166 N SER A 11 -12.099 -10.789 -1.974 1.00 1.00 N ATOM 167 CA SER A 11 -12.724 -10.204 -0.800 1.00 1.00 C ATOM 168 C SER A 11 -14.207 -9.942 -1.072 1.00 1.00 C ATOM 169 O SER A 11 -15.055 -10.222 -0.228 1.00 1.00 O ATOM 170 CB SER A 11 -12.022 -8.907 -0.392 1.00 1.00 C ATOM 171 OG SER A 11 -11.555 -8.954 0.951 1.00 1.00 O ATOM 0 H SER A 11 -11.397 -10.200 -2.422 1.00 1.00 H new ATOM 0 HA SER A 11 -12.632 -10.911 0.025 1.00 1.00 H new ATOM 0 HB2 SER A 11 -11.182 -8.723 -1.062 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.711 -8.070 -0.507 1.00 1.00 H new ATOM 0 HG SER A 11 -11.111 -8.109 1.173 1.00 1.00 H new ATOM 177 N CYS A 12 -14.473 -9.407 -2.255 1.00 1.00 N ATOM 178 CA CYS A 12 -15.839 -9.104 -2.650 1.00 1.00 C ATOM 179 C CYS A 12 -16.576 -10.423 -2.883 1.00 1.00 C ATOM 180 O CYS A 12 -17.705 -10.596 -2.428 1.00 1.00 O ATOM 181 CB CYS A 12 -15.884 -8.200 -3.883 1.00 1.00 C ATOM 182 SG CYS A 12 -15.285 -6.492 -3.607 1.00 1.00 S ATOM 0 H CYS A 12 -13.766 -9.176 -2.953 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.335 -8.548 -1.854 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.286 -8.656 -4.672 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.911 -8.155 -4.246 1.00 1.00 H new ATOM 187 N ARG A 13 -15.905 -11.322 -3.589 1.00 1.00 N ATOM 188 CA ARG A 13 -16.484 -12.622 -3.887 1.00 1.00 C ATOM 189 C ARG A 13 -17.124 -13.218 -2.633 1.00 1.00 C ATOM 190 O ARG A 13 -18.036 -14.038 -2.727 1.00 1.00 O ATOM 191 CB ARG A 13 -15.423 -13.588 -4.418 1.00 1.00 C ATOM 192 CG ARG A 13 -16.064 -14.720 -5.222 1.00 1.00 C ATOM 193 CD ARG A 13 -16.276 -15.960 -4.352 1.00 1.00 C ATOM 194 NE ARG A 13 -17.656 -16.464 -4.517 1.00 1.00 N ATOM 195 CZ ARG A 13 -18.033 -17.346 -5.465 1.00 1.00 C ATOM 196 NH1 ARG A 13 -17.133 -17.831 -6.346 1.00 1.00 N ATOM 197 NH2 ARG A 13 -19.294 -17.730 -5.520 1.00 1.00 N ATOM 0 H ARG A 13 -14.967 -11.176 -3.963 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.245 -12.478 -4.654 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.715 -13.047 -5.046 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.856 -14.005 -3.585 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -17.020 -14.387 -5.626 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -15.429 -14.972 -6.072 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -15.561 -16.735 -4.629 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -16.092 -15.716 -3.306 1.00 1.00 H new ATOM 0 HE ARG A 13 -18.369 -16.123 -3.872 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -16.159 -17.531 -6.298 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -17.426 -18.498 -7.060 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -19.969 -17.360 -4.851 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -19.594 -18.397 -6.232 1.00 1.00 H new ATOM 210 N SER A 14 -16.619 -12.785 -1.487 1.00 1.00 N ATOM 211 CA SER A 14 -17.131 -13.267 -0.214 1.00 1.00 C ATOM 212 C SER A 14 -18.649 -13.086 -0.160 1.00 1.00 C ATOM 213 O SER A 14 -19.367 -13.978 0.286 1.00 1.00 O ATOM 214 CB SER A 14 -16.467 -12.538 0.954 1.00 1.00 C ATOM 215 OG SER A 14 -16.903 -13.044 2.211 1.00 1.00 O ATOM 0 H SER A 14 -15.861 -12.106 -1.413 1.00 1.00 H new ATOM 0 HA SER A 14 -16.895 -14.328 -0.127 1.00 1.00 H new ATOM 0 HB2 SER A 14 -15.384 -12.640 0.877 1.00 1.00 H new ATOM 0 HB3 SER A 14 -16.692 -11.473 0.893 1.00 1.00 H new ATOM 0 HG SER A 14 -16.456 -12.555 2.933 1.00 1.00 H new ATOM 221 N LEU A 15 -19.093 -11.926 -0.622 1.00 1.00 N ATOM 222 CA LEU A 15 -20.513 -11.619 -0.630 1.00 1.00 C ATOM 223 C LEU A 15 -21.187 -12.368 -1.783 1.00 1.00 C ATOM 224 O LEU A 15 -22.397 -12.585 -1.763 1.00 1.00 O ATOM 225 CB LEU A 15 -20.732 -10.104 -0.669 1.00 1.00 C ATOM 226 CG LEU A 15 -22.139 -9.641 -1.054 1.00 1.00 C ATOM 227 CD1 LEU A 15 -23.173 -10.123 -0.033 1.00 1.00 C ATOM 228 CD2 LEU A 15 -22.185 -8.124 -1.241 1.00 1.00 C ATOM 0 H LEU A 15 -18.495 -11.188 -0.993 1.00 1.00 H new ATOM 0 HA LEU A 15 -20.983 -11.963 0.291 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -20.493 -9.697 0.313 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -20.023 -9.672 -1.375 1.00 1.00 H new ATOM 0 HG LEU A 15 -22.396 -10.092 -2.012 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -24.164 -9.781 -0.330 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -23.163 -11.212 0.009 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -22.929 -9.720 0.950 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -23.196 -7.822 -1.514 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -21.899 -7.634 -0.311 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -21.493 -7.834 -2.032 1.00 1.00 H new ATOM 240 N GLY A 16 -20.371 -12.746 -2.758 1.00 1.00 N ATOM 241 CA GLY A 16 -20.875 -13.467 -3.914 1.00 1.00 C ATOM 242 C GLY A 16 -20.675 -12.653 -5.195 1.00 1.00 C ATOM 243 O GLY A 16 -20.457 -13.218 -6.265 1.00 1.00 O ATOM 0 H GLY A 16 -19.367 -12.567 -2.770 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.362 -14.424 -4.003 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.934 -13.685 -3.778 1.00 1.00 H new ATOM 247 N LEU A 17 -20.759 -11.339 -5.044 1.00 1.00 N ATOM 248 CA LEU A 17 -20.591 -10.442 -6.174 1.00 1.00 C ATOM 249 C LEU A 17 -19.123 -10.436 -6.600 1.00 1.00 C ATOM 250 O LEU A 17 -18.304 -11.156 -6.031 1.00 1.00 O ATOM 251 CB LEU A 17 -21.142 -9.054 -5.843 1.00 1.00 C ATOM 252 CG LEU A 17 -20.251 -8.170 -4.971 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.857 -6.774 -4.808 1.00 1.00 C ATOM 254 CD2 LEU A 17 -19.972 -8.834 -3.622 1.00 1.00 C ATOM 0 H LEU A 17 -20.941 -10.874 -4.155 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.170 -10.793 -7.029 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.336 -8.529 -6.779 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -22.102 -9.176 -5.341 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.292 -8.049 -5.474 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.204 -6.165 -4.183 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -20.963 -6.307 -5.787 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.837 -6.855 -4.337 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.336 -8.184 -3.021 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.913 -9.005 -3.099 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.468 -9.787 -3.783 1.00 1.00 H new ATOM 266 N LEU A 18 -18.833 -9.614 -7.599 1.00 1.00 N ATOM 267 CA LEU A 18 -17.476 -9.505 -8.108 1.00 1.00 C ATOM 268 C LEU A 18 -16.802 -8.280 -7.488 1.00 1.00 C ATOM 269 O LEU A 18 -17.477 -7.356 -7.035 1.00 1.00 O ATOM 270 CB LEU A 18 -17.478 -9.495 -9.638 1.00 1.00 C ATOM 271 CG LEU A 18 -17.525 -8.117 -10.301 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.243 -7.845 -11.091 1.00 1.00 C ATOM 273 CD2 LEU A 18 -18.775 -7.968 -11.170 1.00 1.00 C ATOM 0 H LEU A 18 -19.514 -9.018 -8.069 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.888 -10.376 -7.817 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.584 -10.013 -9.986 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -18.336 -10.072 -9.984 1.00 1.00 H new ATOM 0 HG LEU A 18 -17.587 -7.363 -9.516 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.302 -6.859 -11.552 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.386 -7.880 -10.418 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -16.126 -8.602 -11.866 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -18.783 -6.979 -11.629 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -18.769 -8.730 -11.949 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -19.665 -8.088 -10.552 1.00 1.00 H new ATOM 285 N GLY A 19 -15.476 -8.312 -7.485 1.00 1.00 N ATOM 286 CA GLY A 19 -14.703 -7.218 -6.927 1.00 1.00 C ATOM 287 C GLY A 19 -13.673 -6.703 -7.936 1.00 1.00 C ATOM 288 O GLY A 19 -13.238 -7.445 -8.815 1.00 1.00 O ATOM 0 H GLY A 19 -14.919 -9.080 -7.861 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.371 -6.407 -6.638 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.195 -7.551 -6.022 1.00 1.00 H new ATOM 292 N LYS A 20 -13.316 -5.437 -7.775 1.00 1.00 N ATOM 293 CA LYS A 20 -12.346 -4.815 -8.660 1.00 1.00 C ATOM 294 C LYS A 20 -11.528 -3.788 -7.874 1.00 1.00 C ATOM 295 O LYS A 20 -12.058 -3.110 -6.994 1.00 1.00 O ATOM 296 CB LYS A 20 -13.041 -4.234 -9.892 1.00 1.00 C ATOM 297 CG LYS A 20 -12.433 -4.795 -11.180 1.00 1.00 C ATOM 298 CD LYS A 20 -13.006 -6.174 -11.502 1.00 1.00 C ATOM 299 CE LYS A 20 -13.730 -6.167 -12.851 1.00 1.00 C ATOM 300 NZ LYS A 20 -12.852 -6.704 -13.915 1.00 1.00 N ATOM 0 H LYS A 20 -13.681 -4.825 -7.045 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.645 -5.559 -9.039 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -14.105 -4.466 -9.857 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -12.951 -3.148 -9.886 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -12.631 -4.113 -12.007 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -11.350 -4.863 -11.075 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -12.202 -6.910 -11.521 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -13.698 -6.477 -10.716 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -14.639 -6.765 -12.785 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -14.035 -5.151 -13.101 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -13.359 -6.692 -14.823 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -11.997 -6.117 -13.988 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -12.582 -7.681 -13.682 1.00 1.00 H new ATOM 313 N CYS A 21 -10.251 -3.704 -8.220 1.00 1.00 N ATOM 314 CA CYS A 21 -9.356 -2.772 -7.558 1.00 1.00 C ATOM 315 C CYS A 21 -9.093 -1.602 -8.509 1.00 1.00 C ATOM 316 O CYS A 21 -8.319 -1.729 -9.457 1.00 1.00 O ATOM 317 CB CYS A 21 -8.059 -3.452 -7.114 1.00 1.00 C ATOM 318 SG CYS A 21 -7.489 -2.996 -5.437 1.00 1.00 S ATOM 0 H CYS A 21 -9.816 -4.267 -8.951 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.823 -2.399 -6.646 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.200 -4.532 -7.153 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.273 -3.207 -7.829 1.00 1.00 H new ATOM 0 HG CYS A 21 -6.325 -3.530 -5.214 1.00 1.00 H new ATOM 323 N ILE A 22 -9.751 -0.489 -8.222 1.00 1.00 N ATOM 324 CA ILE A 22 -9.595 0.699 -9.038 1.00 1.00 C ATOM 325 C ILE A 22 -8.628 1.663 -8.350 1.00 1.00 C ATOM 326 O ILE A 22 -8.949 2.233 -7.310 1.00 1.00 O ATOM 327 CB ILE A 22 -10.961 1.316 -9.350 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.531 0.758 -10.654 1.00 1.00 C ATOM 329 CG2 ILE A 22 -10.880 2.843 -9.367 1.00 1.00 C ATOM 330 CD1 ILE A 22 -12.504 -0.389 -10.380 1.00 1.00 C ATOM 0 H ILE A 22 -10.393 -0.386 -7.436 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.157 0.444 -10.003 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.651 1.038 -8.554 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -12.042 1.551 -11.200 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -10.718 0.406 -11.289 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -11.863 3.257 -9.591 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.549 3.201 -8.392 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -10.170 3.161 -10.130 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -12.895 -0.768 -11.324 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -11.984 -1.190 -9.855 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -13.328 -0.028 -9.765 1.00 1.00 H new ATOM 342 N GLY A 23 -7.460 1.815 -8.958 1.00 1.00 N ATOM 343 CA GLY A 23 -6.444 2.700 -8.418 1.00 1.00 C ATOM 344 C GLY A 23 -5.816 2.105 -7.155 1.00 1.00 C ATOM 345 O GLY A 23 -4.838 1.363 -7.234 1.00 1.00 O ATOM 0 H GLY A 23 -7.196 1.339 -9.820 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.671 2.872 -9.167 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.886 3.669 -8.187 1.00 1.00 H new ATOM 349 N VAL A 24 -6.403 2.454 -6.021 1.00 1.00 N ATOM 350 CA VAL A 24 -5.913 1.964 -4.743 1.00 1.00 C ATOM 351 C VAL A 24 -7.102 1.640 -3.836 1.00 1.00 C ATOM 352 O VAL A 24 -6.940 1.474 -2.627 1.00 1.00 O ATOM 353 CB VAL A 24 -4.951 2.983 -4.126 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.702 3.979 -3.239 1.00 1.00 C ATOM 355 CG2 VAL A 24 -3.841 2.283 -3.343 1.00 1.00 C ATOM 0 H VAL A 24 -7.213 3.070 -5.959 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.347 1.043 -4.879 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.488 3.541 -4.939 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -4.996 4.692 -2.813 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.441 4.513 -3.836 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -6.205 3.442 -2.435 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.171 3.029 -2.915 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.280 1.688 -2.542 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.278 1.632 -4.012 1.00 1.00 H new ATOM 365 N LYS A 25 -8.272 1.562 -4.454 1.00 1.00 N ATOM 366 CA LYS A 25 -9.489 1.259 -3.717 1.00 1.00 C ATOM 367 C LYS A 25 -10.273 0.176 -4.458 1.00 1.00 C ATOM 368 O LYS A 25 -10.582 0.326 -5.638 1.00 1.00 O ATOM 369 CB LYS A 25 -10.292 2.536 -3.464 1.00 1.00 C ATOM 370 CG LYS A 25 -9.817 3.244 -2.195 1.00 1.00 C ATOM 371 CD LYS A 25 -10.858 4.250 -1.703 1.00 1.00 C ATOM 372 CE LYS A 25 -12.084 3.539 -1.131 1.00 1.00 C ATOM 373 NZ LYS A 25 -12.915 4.484 -0.353 1.00 1.00 N ATOM 0 H LYS A 25 -8.404 1.703 -5.456 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.249 0.860 -2.732 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -10.192 3.207 -4.317 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.350 2.291 -3.373 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -9.622 2.508 -1.415 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -8.876 3.757 -2.392 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -10.416 4.891 -0.940 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -11.160 4.897 -2.526 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -12.673 3.109 -1.941 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -11.768 2.713 -0.493 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -13.744 3.985 0.029 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -12.355 4.875 0.431 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -13.232 5.258 -0.971 1.00 1.00 H new ATOM 386 N CYS A 26 -10.572 -0.890 -3.734 1.00 1.00 N ATOM 387 CA CYS A 26 -11.316 -1.998 -4.308 1.00 1.00 C ATOM 388 C CYS A 26 -12.789 -1.838 -3.928 1.00 1.00 C ATOM 389 O CYS A 26 -13.103 -1.337 -2.850 1.00 1.00 O ATOM 390 CB CYS A 26 -10.753 -3.349 -3.860 1.00 1.00 C ATOM 391 SG CYS A 26 -10.360 -4.508 -5.220 1.00 1.00 S ATOM 0 H CYS A 26 -10.313 -1.011 -2.755 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.220 -1.980 -5.394 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -9.848 -3.174 -3.278 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.474 -3.824 -3.194 1.00 1.00 H new ATOM 0 HG CYS A 26 -11.133 -5.550 -5.139 1.00 1.00 H new ATOM 396 N GLU A 27 -13.651 -2.274 -4.833 1.00 1.00 N ATOM 397 CA GLU A 27 -15.083 -2.187 -4.608 1.00 1.00 C ATOM 398 C GLU A 27 -15.779 -3.454 -5.104 1.00 1.00 C ATOM 399 O GLU A 27 -15.320 -4.087 -6.055 1.00 1.00 O ATOM 400 CB GLU A 27 -15.669 -0.942 -5.277 1.00 1.00 C ATOM 401 CG GLU A 27 -16.173 0.053 -4.232 1.00 1.00 C ATOM 402 CD GLU A 27 -17.248 -0.575 -3.345 1.00 1.00 C ATOM 403 OE1 GLU A 27 -18.446 -0.459 -3.644 1.00 1.00 O ATOM 404 OE2 GLU A 27 -16.801 -1.201 -2.310 1.00 1.00 O ATOM 0 H GLU A 27 -13.385 -2.690 -5.726 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.256 -2.099 -3.535 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -14.911 -0.468 -5.900 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -16.488 -1.230 -5.936 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -15.340 0.390 -3.615 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -16.578 0.934 -4.730 1.00 1.00 H new ATOM 412 N CYS A 28 -16.876 -3.789 -4.439 1.00 1.00 N ATOM 413 CA CYS A 28 -17.637 -4.971 -4.801 1.00 1.00 C ATOM 414 C CYS A 28 -18.846 -4.527 -5.630 1.00 1.00 C ATOM 415 O CYS A 28 -19.613 -3.663 -5.204 1.00 1.00 O ATOM 416 CB CYS A 28 -18.056 -5.776 -3.569 1.00 1.00 C ATOM 417 SG CYS A 28 -16.725 -6.041 -2.341 1.00 1.00 S ATOM 0 H CYS A 28 -17.255 -3.262 -3.652 1.00 1.00 H new ATOM 0 HA CYS A 28 -17.014 -5.640 -5.395 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.885 -5.263 -3.081 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.429 -6.747 -3.896 1.00 1.00 H new ATOM 422 N VAL A 29 -18.981 -5.140 -6.797 1.00 1.00 N ATOM 423 CA VAL A 29 -20.083 -4.818 -7.687 1.00 1.00 C ATOM 424 C VAL A 29 -20.709 -6.115 -8.206 1.00 1.00 C ATOM 425 O VAL A 29 -20.015 -7.115 -8.384 1.00 1.00 O ATOM 426 CB VAL A 29 -19.598 -3.899 -8.810 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.193 -2.530 -8.260 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.446 -4.540 -9.586 1.00 1.00 C ATOM 0 H VAL A 29 -18.346 -5.857 -7.146 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.860 -4.273 -7.151 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.426 -3.751 -9.503 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -18.852 -1.896 -9.078 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -20.051 -2.065 -7.773 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.387 -2.653 -7.536 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -18.121 -3.865 -10.378 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.614 -4.732 -8.909 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -18.781 -5.480 -10.025 1.00 1.00 H new ATOM 438 N LYS A 30 -22.013 -6.057 -8.432 1.00 1.00 N ATOM 439 CA LYS A 30 -22.740 -7.212 -8.926 1.00 1.00 C ATOM 440 C LYS A 30 -22.580 -7.300 -10.446 1.00 1.00 C ATOM 441 O LYS A 30 -21.608 -6.789 -11.001 1.00 1.00 O ATOM 442 CB LYS A 30 -24.198 -7.169 -8.463 1.00 1.00 C ATOM 443 CG LYS A 30 -24.290 -6.808 -6.979 1.00 1.00 C ATOM 444 CD LYS A 30 -25.685 -6.285 -6.629 1.00 1.00 C ATOM 445 CE LYS A 30 -25.791 -5.966 -5.137 1.00 1.00 C ATOM 446 NZ LYS A 30 -25.034 -4.736 -4.814 1.00 1.00 N ATOM 0 H LYS A 30 -22.585 -5.226 -8.282 1.00 1.00 H new ATOM 0 HA LYS A 30 -22.325 -8.129 -8.507 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -24.750 -6.438 -9.054 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -24.667 -8.138 -8.635 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -24.064 -7.685 -6.373 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -23.543 -6.052 -6.738 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -25.899 -5.389 -7.212 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -26.435 -7.028 -6.900 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -26.838 -5.839 -4.860 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -25.405 -6.801 -4.552 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -25.186 -4.487 -3.816 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -24.020 -4.899 -4.980 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -25.363 -3.957 -5.419 1.00 1.00 H new ATOM 459 N HIS A 31 -23.546 -7.952 -11.074 1.00 1.00 N ATOM 460 CA HIS A 31 -23.526 -8.113 -12.518 1.00 1.00 C ATOM 461 C HIS A 31 -24.935 -7.914 -13.078 1.00 1.00 C ATOM 462 O HIS A 31 -25.416 -8.730 -13.863 1.00 1.00 O ATOM 463 CB HIS A 31 -22.918 -9.462 -12.906 1.00 1.00 C ATOM 464 CG HIS A 31 -22.643 -9.610 -14.384 1.00 1.00 C ATOM 465 ND1 HIS A 31 -21.550 -9.029 -15.005 1.00 1.00 N ATOM 466 CD2 HIS A 31 -23.328 -10.278 -15.355 1.00 1.00 C ATOM 467 CE1 HIS A 31 -21.586 -9.341 -16.293 1.00 1.00 C ATOM 468 NE2 HIS A 31 -22.691 -10.114 -16.507 1.00 1.00 N ATOM 0 H HIS A 31 -24.349 -8.376 -10.609 1.00 1.00 H new ATOM 0 HA HIS A 31 -22.886 -7.351 -12.963 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -21.986 -9.600 -12.358 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -23.594 -10.257 -12.591 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -24.236 -10.845 -15.211 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -20.868 -9.037 -17.041 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -22.979 -10.502 -17.405 1.00 1.00 H new TER 476 HIS A 31