USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 hydrogens (2 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 CYS N :NH3+ -175:sc= 0 (180deg=-0.0147) USER MOD Single : A 5 GLN : amide:sc= -3.17! C(o=-3.2!,f=-9.9!) USER MOD Single : A 8 MET CE :methyl -140:sc= -1.57 (180deg=-3.11!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= -0.0249 (180deg=-0.252) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.788 4.909 2.568 1.00 0.00 N ATOM 2 CA CYS A 1 1.524 3.936 3.415 1.00 0.00 C ATOM 3 C CYS A 1 2.990 3.856 3.000 1.00 0.00 C ATOM 4 O CYS A 1 3.885 3.867 3.844 1.00 0.00 O ATOM 5 CB CYS A 1 0.852 2.569 3.277 1.00 0.00 C ATOM 6 SG CYS A 1 1.432 1.314 4.465 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.185 5.010 2.921 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.267 5.831 2.603 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.766 4.567 1.586 1.00 0.00 H new ATOM 0 HA CYS A 1 1.495 4.261 4.455 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.224 2.694 3.397 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.019 2.197 2.266 1.00 0.00 H new ATOM 13 N ARG A 2 3.229 3.788 1.690 1.00 0.00 N ATOM 14 CA ARG A 2 4.592 3.722 1.168 1.00 0.00 C ATOM 15 C ARG A 2 4.630 4.053 -0.322 1.00 0.00 C ATOM 16 O ARG A 2 5.253 5.036 -0.724 1.00 0.00 O ATOM 17 CB ARG A 2 5.194 2.336 1.414 1.00 0.00 C ATOM 18 CG ARG A 2 6.640 2.212 0.964 1.00 0.00 C ATOM 19 CD ARG A 2 7.203 0.835 1.276 1.00 0.00 C ATOM 20 NE ARG A 2 7.155 0.532 2.705 1.00 0.00 N ATOM 21 CZ ARG A 2 7.825 1.213 3.632 1.00 0.00 C ATOM 22 NH1 ARG A 2 8.618 2.216 3.280 1.00 0.00 N ATOM 23 NH2 ARG A 2 7.706 0.887 4.912 1.00 0.00 N ATOM 0 H ARG A 2 2.501 3.777 0.976 1.00 0.00 H new ATOM 0 HA ARG A 2 5.187 4.466 1.698 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.132 2.106 2.478 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.594 1.591 0.891 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.706 2.399 -0.108 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.243 2.974 1.459 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.640 0.081 0.727 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.235 0.778 0.928 1.00 0.00 H new ATOM 0 HE ARG A 2 6.573 -0.248 3.010 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.716 2.468 2.296 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.130 2.736 3.993 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.101 0.114 5.187 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.220 1.410 5.621 1.00 0.00 H new ATOM 37 N ARG A 3 3.960 3.240 -1.140 1.00 0.00 N ATOM 38 CA ARG A 3 3.931 3.473 -2.582 1.00 0.00 C ATOM 39 C ARG A 3 3.002 2.497 -3.305 1.00 0.00 C ATOM 40 O ARG A 3 3.235 2.147 -4.463 1.00 0.00 O ATOM 41 CB ARG A 3 5.351 3.393 -3.156 1.00 0.00 C ATOM 42 CG ARG A 3 6.146 2.174 -2.703 1.00 0.00 C ATOM 43 CD ARG A 3 5.683 0.898 -3.391 1.00 0.00 C ATOM 44 NE ARG A 3 6.457 -0.267 -2.964 1.00 0.00 N ATOM 45 CZ ARG A 3 7.762 -0.411 -3.183 1.00 0.00 C ATOM 46 NH1 ARG A 3 8.440 0.525 -3.835 1.00 0.00 N ATOM 47 NH2 ARG A 3 8.391 -1.496 -2.752 1.00 0.00 N ATOM 0 H ARG A 3 3.435 2.422 -0.831 1.00 0.00 H new ATOM 0 HA ARG A 3 3.533 4.474 -2.747 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.290 3.388 -4.244 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.896 4.293 -2.872 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.204 2.334 -2.912 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.048 2.059 -1.624 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.628 0.732 -3.174 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.771 1.016 -4.471 1.00 0.00 H new ATOM 0 HE ARG A 3 5.968 -1.013 -2.469 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.961 1.360 -4.171 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.440 0.409 -4.000 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.875 -2.220 -2.253 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.391 -1.606 -2.920 1.00 0.00 H new ATOM 61 N TRP A 4 1.936 2.081 -2.624 1.00 0.00 N ATOM 62 CA TRP A 4 0.958 1.163 -3.208 1.00 0.00 C ATOM 63 C TRP A 4 -0.227 0.929 -2.278 1.00 0.00 C ATOM 64 O TRP A 4 -1.378 1.092 -2.683 1.00 0.00 O ATOM 65 CB TRP A 4 1.589 -0.182 -3.605 1.00 0.00 C ATOM 66 CG TRP A 4 2.581 -0.752 -2.628 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.073 -0.171 -1.495 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.192 -2.043 -2.709 1.00 0.00 C ATOM 69 NE1 TRP A 4 3.972 -1.008 -0.887 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.058 -2.169 -1.609 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.091 -3.103 -3.612 1.00 0.00 C ATOM 72 CZ2 TRP A 4 4.821 -3.314 -1.389 1.00 0.00 C ATOM 73 CZ3 TRP A 4 3.845 -4.239 -3.393 1.00 0.00 C ATOM 74 CH2 TRP A 4 4.702 -4.337 -2.289 1.00 0.00 C ATOM 0 H TRP A 4 1.727 2.365 -1.667 1.00 0.00 H new ATOM 0 HA TRP A 4 0.594 1.647 -4.115 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.790 -0.909 -3.748 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.085 -0.059 -4.568 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.794 0.807 -1.130 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.493 -0.800 -0.035 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.435 -3.036 -4.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.482 -3.391 -0.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 3.773 -5.066 -4.084 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.280 -5.238 -2.146 1.00 0.00 H new ATOM 85 N GLN A 5 0.050 0.548 -1.040 1.00 0.00 N ATOM 86 CA GLN A 5 -1.010 0.295 -0.076 1.00 0.00 C ATOM 87 C GLN A 5 -1.411 1.560 0.676 1.00 0.00 C ATOM 88 O GLN A 5 -1.496 1.558 1.904 1.00 0.00 O ATOM 89 CB GLN A 5 -0.598 -0.795 0.910 1.00 0.00 C ATOM 90 CG GLN A 5 -0.768 -2.206 0.367 1.00 0.00 C ATOM 91 CD GLN A 5 0.267 -2.587 -0.665 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.461 -2.607 -0.385 1.00 0.00 O ATOM 93 NE2 GLN A 5 -0.199 -2.905 -1.866 1.00 0.00 N ATOM 0 H GLN A 5 0.994 0.408 -0.681 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.879 -0.047 -0.639 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.445 -0.645 1.188 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.189 -0.692 1.820 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.720 -2.913 1.195 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.760 -2.299 -0.075 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.202 -2.873 -2.049 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.446 -3.182 -2.606 1.00 0.00 H new ATOM 102 N TRP A 6 -1.686 2.631 -0.063 1.00 0.00 N ATOM 103 CA TRP A 6 -2.109 3.884 0.558 1.00 0.00 C ATOM 104 C TRP A 6 -3.613 3.850 0.791 1.00 0.00 C ATOM 105 O TRP A 6 -4.097 4.138 1.885 1.00 0.00 O ATOM 106 CB TRP A 6 -1.725 5.099 -0.296 1.00 0.00 C ATOM 107 CG TRP A 6 -1.082 4.762 -1.611 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.232 4.930 -1.943 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.725 4.229 -2.776 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.447 4.526 -3.238 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.738 4.092 -3.770 1.00 0.00 C ATOM 112 CE3 TRP A 6 -3.037 3.848 -3.074 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -1.023 3.594 -5.039 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -3.318 3.354 -4.334 1.00 0.00 C ATOM 115 CH2 TRP A 6 -2.315 3.231 -5.302 1.00 0.00 C ATOM 0 H TRP A 6 -1.625 2.658 -1.081 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.593 3.985 1.513 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.621 5.691 -0.486 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.043 5.728 0.276 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.991 5.323 -1.283 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.343 4.546 -3.724 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.817 3.938 -2.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.251 3.498 -5.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.328 3.058 -4.575 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.567 2.841 -6.277 1.00 0.00 H new ATOM 126 N ARG A 7 -4.335 3.455 -0.247 1.00 0.00 N ATOM 127 CA ARG A 7 -5.782 3.325 -0.188 1.00 0.00 C ATOM 128 C ARG A 7 -6.134 1.845 -0.193 1.00 0.00 C ATOM 129 O ARG A 7 -6.948 1.376 0.602 1.00 0.00 O ATOM 130 CB ARG A 7 -6.429 4.027 -1.384 1.00 0.00 C ATOM 131 CG ARG A 7 -6.111 5.512 -1.486 1.00 0.00 C ATOM 132 CD ARG A 7 -6.791 6.321 -0.389 1.00 0.00 C ATOM 133 NE ARG A 7 -6.172 6.122 0.919 1.00 0.00 N ATOM 134 CZ ARG A 7 -6.631 6.668 2.043 1.00 0.00 C ATOM 135 NH1 ARG A 7 -7.720 7.426 2.019 1.00 0.00 N ATOM 136 NH2 ARG A 7 -6.002 6.456 3.191 1.00 0.00 N ATOM 0 H ARG A 7 -3.934 3.216 -1.154 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.158 3.793 0.722 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.103 3.534 -2.300 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.510 3.902 -1.322 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.032 5.656 -1.426 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.429 5.884 -2.460 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.755 7.379 -0.647 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.843 6.042 -0.336 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.342 5.532 0.974 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.207 7.591 1.138 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.070 7.843 2.881 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.165 5.874 3.214 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.355 6.875 4.051 1.00 0.00 H new ATOM 150 N MET A 8 -5.480 1.118 -1.094 1.00 0.00 N ATOM 151 CA MET A 8 -5.668 -0.319 -1.222 1.00 0.00 C ATOM 152 C MET A 8 -4.683 -1.061 -0.321 1.00 0.00 C ATOM 153 O MET A 8 -3.837 -1.814 -0.800 1.00 0.00 O ATOM 154 CB MET A 8 -5.483 -0.751 -2.679 1.00 0.00 C ATOM 155 CG MET A 8 -4.182 -0.278 -3.307 1.00 0.00 C ATOM 156 SD MET A 8 -3.975 -0.876 -4.995 1.00 0.00 S ATOM 157 CE MET A 8 -2.358 -0.219 -5.397 1.00 0.00 C ATOM 0 H MET A 8 -4.807 1.509 -1.753 1.00 0.00 H new ATOM 0 HA MET A 8 -6.683 -0.568 -0.912 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.525 -1.839 -2.732 1.00 0.00 H new ATOM 0 HB3 MET A 8 -6.318 -0.371 -3.268 1.00 0.00 H new ATOM 0 HG2 MET A 8 -4.156 0.812 -3.305 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.344 -0.618 -2.699 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.358 0.144 -6.425 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.121 0.604 -4.722 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.609 -1.004 -5.289 1.00 0.00 H new ATOM 167 N LYS A 9 -4.789 -0.812 0.982 1.00 0.00 N ATOM 168 CA LYS A 9 -3.906 -1.425 1.974 1.00 0.00 C ATOM 169 C LYS A 9 -4.102 -2.938 2.061 1.00 0.00 C ATOM 170 O LYS A 9 -4.563 -3.457 3.078 1.00 0.00 O ATOM 171 CB LYS A 9 -4.142 -0.791 3.347 1.00 0.00 C ATOM 172 CG LYS A 9 -4.082 0.729 3.334 1.00 0.00 C ATOM 173 CD LYS A 9 -4.210 1.309 4.734 1.00 0.00 C ATOM 174 CE LYS A 9 -5.561 0.988 5.354 1.00 0.00 C ATOM 175 NZ LYS A 9 -5.686 1.543 6.730 1.00 0.00 N ATOM 0 H LYS A 9 -5.486 -0.182 1.380 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.880 -1.243 1.655 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.117 -1.105 3.720 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.396 -1.170 4.046 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.140 1.052 2.891 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.881 1.119 2.704 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.416 0.912 5.366 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.075 2.390 4.694 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.354 1.393 4.726 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.699 -0.093 5.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.621 1.303 7.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.945 1.138 7.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.580 2.577 6.698 1.00 0.00 H new ATOM 189 N LYS A 10 -3.739 -3.640 0.994 1.00 0.00 N ATOM 190 CA LYS A 10 -3.863 -5.089 0.949 1.00 0.00 C ATOM 191 C LYS A 10 -2.657 -5.755 1.606 1.00 0.00 C ATOM 192 O LYS A 10 -2.803 -6.639 2.451 1.00 0.00 O ATOM 193 CB LYS A 10 -4.007 -5.558 -0.502 1.00 0.00 C ATOM 194 CG LYS A 10 -2.896 -5.060 -1.416 1.00 0.00 C ATOM 195 CD LYS A 10 -3.124 -5.479 -2.859 1.00 0.00 C ATOM 196 CE LYS A 10 -3.060 -6.989 -3.023 1.00 0.00 C ATOM 197 NZ LYS A 10 -1.725 -7.532 -2.652 1.00 0.00 N ATOM 0 H LYS A 10 -3.355 -3.225 0.145 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.755 -5.378 1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.023 -6.648 -0.523 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.967 -5.218 -0.892 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.837 -3.973 -1.358 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.939 -5.450 -1.071 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.096 -5.118 -3.194 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.374 -5.012 -3.497 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.826 -7.454 -2.403 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.284 -7.252 -4.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.640 -8.510 -2.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.981 -6.948 -3.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.620 -7.518 -1.617 1.00 0.00 H new ATOM 211 N LEU A 11 -1.466 -5.317 1.212 1.00 0.00 N ATOM 212 CA LEU A 11 -0.225 -5.856 1.756 1.00 0.00 C ATOM 213 C LEU A 11 0.302 -4.971 2.881 1.00 0.00 C ATOM 214 O LEU A 11 1.274 -5.315 3.556 1.00 0.00 O ATOM 215 CB LEU A 11 0.824 -5.982 0.647 1.00 0.00 C ATOM 216 CG LEU A 11 2.164 -6.577 1.082 1.00 0.00 C ATOM 217 CD1 LEU A 11 1.985 -8.010 1.559 1.00 0.00 C ATOM 218 CD2 LEU A 11 3.170 -6.513 -0.057 1.00 0.00 C ATOM 0 H LEU A 11 -1.334 -4.586 0.513 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.429 -6.845 2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.413 -6.599 -0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.004 -4.993 0.225 1.00 0.00 H new ATOM 0 HG LEU A 11 2.548 -5.986 1.914 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.950 -8.415 1.864 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.299 -8.029 2.406 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.577 -8.615 0.749 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.118 -6.941 0.270 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.792 -7.078 -0.909 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.323 -5.474 -0.350 1.00 0.00 H new ATOM 230 N GLY A 12 -0.337 -3.822 3.066 1.00 0.00 N ATOM 231 CA GLY A 12 0.087 -2.892 4.097 1.00 0.00 C ATOM 232 C GLY A 12 1.408 -2.236 3.749 1.00 0.00 C ATOM 233 O GLY A 12 2.194 -1.891 4.632 1.00 0.00 O ATOM 0 H GLY A 12 -1.143 -3.517 2.520 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.676 -2.125 4.232 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.181 -3.419 5.047 1.00 0.00 H new ATOM 237 N CYS A 13 1.638 -2.070 2.449 1.00 0.00 N ATOM 238 CA CYS A 13 2.854 -1.455 1.931 1.00 0.00 C ATOM 239 C CYS A 13 4.088 -2.002 2.636 1.00 0.00 C ATOM 240 O CYS A 13 5.210 -1.648 2.218 1.00 0.00 O ATOM 241 CB CYS A 13 2.784 0.066 2.061 1.00 0.00 C ATOM 242 SG CYS A 13 3.213 0.711 3.710 1.00 0.00 S ATOM 0 H CYS A 13 0.982 -2.360 1.723 1.00 0.00 H new ATOM 0 HA CYS A 13 2.935 -1.706 0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.455 0.511 1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.775 0.392 1.810 1.00 0.00 H new HETATM 246 N NH2 A 14 4.260 -3.318 2.688 1.00 0.00 N TER 249 NH2 A 14