USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 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 Set 1.1: A 5 GLN : amide:sc= -3.47! C(o=-3.5!,f=-9.3!) USER MOD Set 1.2: A 10 LYS NZ :NH3+ 169:sc=-0.00817 (180deg=-0.137) USER MOD Single : A 1 CYS N :NH3+ -168:sc= -0.15 (180deg=-0.461) USER MOD Single : A 8 MET CE :methyl -152:sc= -1.74 (180deg=-2.69!) USER MOD Single : A 9 LYS NZ :NH3+ 169:sc= -0.0178 (180deg=-0.209) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.210 4.885 2.458 1.00 0.00 N ATOM 2 CA CYS A 1 0.942 4.062 3.455 1.00 0.00 C ATOM 3 C CYS A 1 2.431 4.008 3.125 1.00 0.00 C ATOM 4 O CYS A 1 3.275 4.068 4.020 1.00 0.00 O ATOM 5 CB CYS A 1 0.341 2.656 3.456 1.00 0.00 C ATOM 6 SG CYS A 1 0.935 1.574 4.799 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.751 5.078 2.805 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.713 5.784 2.314 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.155 4.370 1.556 1.00 0.00 H new ATOM 0 HA CYS A 1 0.842 4.509 4.444 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.743 2.739 3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.562 2.181 2.500 1.00 0.00 H new ATOM 13 N ARG A 2 2.749 3.903 1.836 1.00 0.00 N ATOM 14 CA ARG A 2 4.141 3.852 1.399 1.00 0.00 C ATOM 15 C ARG A 2 4.270 4.141 -0.096 1.00 0.00 C ATOM 16 O ARG A 2 4.930 5.105 -0.487 1.00 0.00 O ATOM 17 CB ARG A 2 4.752 2.486 1.718 1.00 0.00 C ATOM 18 CG ARG A 2 6.199 2.347 1.272 1.00 0.00 C ATOM 19 CD ARG A 2 6.778 0.998 1.669 1.00 0.00 C ATOM 20 NE ARG A 2 8.165 0.848 1.236 1.00 0.00 N ATOM 21 CZ ARG A 2 8.903 -0.229 1.485 1.00 0.00 C ATOM 22 NH1 ARG A 2 8.389 -1.245 2.167 1.00 0.00 N ATOM 23 NH2 ARG A 2 10.155 -0.293 1.054 1.00 0.00 N ATOM 0 H ARG A 2 2.065 3.852 1.081 1.00 0.00 H new ATOM 0 HA ARG A 2 4.684 4.625 1.943 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.694 2.313 2.793 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.156 1.710 1.238 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.260 2.466 0.190 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.795 3.145 1.715 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.722 0.884 2.752 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.174 0.202 1.233 1.00 0.00 H new ATOM 0 HE ARG A 2 8.591 1.613 0.713 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.426 -1.200 2.501 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.957 -2.071 2.357 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.554 0.486 0.530 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.719 -1.121 1.247 1.00 0.00 H new ATOM 37 N ARG A 3 3.647 3.307 -0.928 1.00 0.00 N ATOM 38 CA ARG A 3 3.716 3.494 -2.378 1.00 0.00 C ATOM 39 C ARG A 3 2.837 2.487 -3.118 1.00 0.00 C ATOM 40 O ARG A 3 3.142 2.099 -4.246 1.00 0.00 O ATOM 41 CB ARG A 3 5.165 3.355 -2.849 1.00 0.00 C ATOM 42 CG ARG A 3 5.812 2.048 -2.419 1.00 0.00 C ATOM 43 CD ARG A 3 7.292 2.015 -2.762 1.00 0.00 C ATOM 44 NE ARG A 3 7.936 0.793 -2.285 1.00 0.00 N ATOM 45 CZ ARG A 3 9.237 0.546 -2.414 1.00 0.00 C ATOM 46 NH1 ARG A 3 10.030 1.435 -2.997 1.00 0.00 N ATOM 47 NH2 ARG A 3 9.747 -0.590 -1.956 1.00 0.00 N ATOM 0 H ARG A 3 3.095 2.504 -0.628 1.00 0.00 H new ATOM 0 HA ARG A 3 3.346 4.494 -2.604 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.195 3.427 -3.936 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.749 4.188 -2.458 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.684 1.915 -1.345 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.307 1.214 -2.906 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.416 2.093 -3.842 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.786 2.881 -2.322 1.00 0.00 H new ATOM 0 HE ARG A 3 7.356 0.090 -1.828 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.643 2.311 -3.348 1.00 0.00 H new ATOM 0 HH12 ARG A 3 11.027 1.243 -3.094 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.141 -1.275 -1.504 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.745 -0.778 -2.056 1.00 0.00 H new ATOM 61 N TRP A 4 1.747 2.073 -2.480 1.00 0.00 N ATOM 62 CA TRP A 4 0.823 1.115 -3.082 1.00 0.00 C ATOM 63 C TRP A 4 -0.404 0.889 -2.208 1.00 0.00 C ATOM 64 O TRP A 4 -1.534 1.070 -2.659 1.00 0.00 O ATOM 65 CB TRP A 4 1.511 -0.229 -3.382 1.00 0.00 C ATOM 66 CG TRP A 4 2.483 -0.709 -2.336 1.00 0.00 C ATOM 67 CD1 TRP A 4 2.891 -0.057 -1.206 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.163 -1.968 -2.333 1.00 0.00 C ATOM 69 NE1 TRP A 4 3.796 -0.822 -0.519 1.00 0.00 N ATOM 70 CE2 TRP A 4 3.977 -2.004 -1.185 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.164 -3.068 -3.193 1.00 0.00 C ATOM 72 CZ2 TRP A 4 4.785 -3.095 -0.878 1.00 0.00 C ATOM 73 CZ3 TRP A 4 3.964 -4.153 -2.887 1.00 0.00 C ATOM 74 CH2 TRP A 4 4.765 -4.159 -1.739 1.00 0.00 C ATOM 0 H TRP A 4 1.481 2.385 -1.546 1.00 0.00 H new ATOM 0 HA TRP A 4 0.496 1.551 -4.026 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.741 -0.990 -3.514 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.040 -0.143 -4.331 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.549 0.920 -0.899 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.260 -0.554 0.349 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.550 -3.071 -4.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.405 -3.102 0.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 3.971 -5.010 -3.544 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.380 -5.021 -1.528 1.00 0.00 H new ATOM 85 N GLN A 5 -0.184 0.495 -0.963 1.00 0.00 N ATOM 86 CA GLN A 5 -1.281 0.250 -0.047 1.00 0.00 C ATOM 87 C GLN A 5 -1.718 1.525 0.660 1.00 0.00 C ATOM 88 O GLN A 5 -1.818 1.560 1.882 1.00 0.00 O ATOM 89 CB GLN A 5 -0.906 -0.815 0.981 1.00 0.00 C ATOM 90 CG GLN A 5 -1.009 -2.237 0.453 1.00 0.00 C ATOM 91 CD GLN A 5 0.095 -2.609 -0.508 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.271 -2.602 -0.156 1.00 0.00 O ATOM 93 NE2 GLN A 5 -0.290 -2.946 -1.731 1.00 0.00 N ATOM 0 H GLN A 5 0.743 0.339 -0.567 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.120 -0.113 -0.641 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.114 -0.636 1.321 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.555 -0.712 1.851 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.995 -2.930 1.295 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.970 -2.361 -0.046 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.280 -2.936 -1.975 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.404 -3.215 -2.428 1.00 0.00 H new ATOM 102 N TRP A 6 -2.001 2.568 -0.111 1.00 0.00 N ATOM 103 CA TRP A 6 -2.457 3.824 0.471 1.00 0.00 C ATOM 104 C TRP A 6 -3.969 3.784 0.637 1.00 0.00 C ATOM 105 O TRP A 6 -4.505 4.116 1.695 1.00 0.00 O ATOM 106 CB TRP A 6 -2.035 5.033 -0.376 1.00 0.00 C ATOM 107 CG TRP A 6 -1.369 4.684 -1.678 1.00 0.00 C ATOM 108 CD1 TRP A 6 -0.051 4.858 -1.990 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.989 4.133 -2.850 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.191 4.439 -3.275 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.980 3.991 -3.824 1.00 0.00 C ATOM 112 CE3 TRP A 6 -3.292 3.740 -3.173 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -1.236 3.477 -5.094 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -3.544 3.231 -4.432 1.00 0.00 C ATOM 115 CH2 TRP A 6 -2.520 3.103 -5.379 1.00 0.00 C ATOM 0 H TRP A 6 -1.924 2.570 -1.128 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.986 3.941 1.447 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.917 5.639 -0.585 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.355 5.651 0.210 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.693 5.266 -1.322 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.096 4.458 -3.744 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.088 3.833 -2.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.449 3.378 -5.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.547 2.927 -4.691 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.749 2.701 -6.355 1.00 0.00 H new ATOM 126 N ARG A 7 -4.641 3.333 -0.413 1.00 0.00 N ATOM 127 CA ARG A 7 -6.088 3.190 -0.410 1.00 0.00 C ATOM 128 C ARG A 7 -6.421 1.705 -0.394 1.00 0.00 C ATOM 129 O ARG A 7 -7.308 1.251 0.330 1.00 0.00 O ATOM 130 CB ARG A 7 -6.698 3.851 -1.649 1.00 0.00 C ATOM 131 CG ARG A 7 -6.336 5.321 -1.823 1.00 0.00 C ATOM 132 CD ARG A 7 -6.967 6.200 -0.753 1.00 0.00 C ATOM 133 NE ARG A 7 -6.334 6.031 0.551 1.00 0.00 N ATOM 134 CZ ARG A 7 -6.722 6.675 1.649 1.00 0.00 C ATOM 135 NH1 ARG A 7 -7.741 7.522 1.601 1.00 0.00 N ATOM 136 NH2 ARG A 7 -6.089 6.473 2.796 1.00 0.00 N ATOM 0 H ARG A 7 -4.198 3.057 -1.289 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.504 3.680 0.471 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.375 3.303 -2.534 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.783 3.761 -1.597 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.252 5.433 -1.790 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.661 5.659 -2.807 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.895 7.245 -1.056 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.028 5.964 -0.672 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.550 5.383 0.625 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.230 7.682 0.720 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.036 8.014 2.445 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.304 5.823 2.838 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.387 6.967 3.637 1.00 0.00 H new ATOM 150 N MET A 8 -5.672 0.958 -1.201 1.00 0.00 N ATOM 151 CA MET A 8 -5.830 -0.485 -1.308 1.00 0.00 C ATOM 152 C MET A 8 -4.881 -1.201 -0.347 1.00 0.00 C ATOM 153 O MET A 8 -4.053 -2.007 -0.765 1.00 0.00 O ATOM 154 CB MET A 8 -5.568 -0.934 -2.747 1.00 0.00 C ATOM 155 CG MET A 8 -4.229 -0.474 -3.299 1.00 0.00 C ATOM 156 SD MET A 8 -3.945 -1.038 -4.988 1.00 0.00 S ATOM 157 CE MET A 8 -2.313 -0.370 -5.296 1.00 0.00 C ATOM 0 H MET A 8 -4.938 1.339 -1.799 1.00 0.00 H new ATOM 0 HA MET A 8 -6.853 -0.746 -1.037 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.615 -2.022 -2.792 1.00 0.00 H new ATOM 0 HB3 MET A 8 -6.364 -0.554 -3.387 1.00 0.00 H new ATOM 0 HG2 MET A 8 -4.183 0.615 -3.271 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.429 -0.843 -2.657 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.192 -0.182 -6.363 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.192 0.564 -4.747 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.559 -1.085 -4.966 1.00 0.00 H new ATOM 167 N LYS A 9 -5.004 -0.875 0.938 1.00 0.00 N ATOM 168 CA LYS A 9 -4.164 -1.454 1.987 1.00 0.00 C ATOM 169 C LYS A 9 -4.386 -2.958 2.142 1.00 0.00 C ATOM 170 O LYS A 9 -4.895 -3.417 3.165 1.00 0.00 O ATOM 171 CB LYS A 9 -4.438 -0.752 3.317 1.00 0.00 C ATOM 172 CG LYS A 9 -4.056 0.717 3.321 1.00 0.00 C ATOM 173 CD LYS A 9 -4.619 1.445 4.532 1.00 0.00 C ATOM 174 CE LYS A 9 -4.113 0.846 5.836 1.00 0.00 C ATOM 175 NZ LYS A 9 -2.626 0.874 5.921 1.00 0.00 N ATOM 0 H LYS A 9 -5.689 -0.202 1.283 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.125 -1.305 1.693 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.498 -0.843 3.554 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.889 -1.263 4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.970 0.810 3.314 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.422 1.190 2.410 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.342 2.498 4.484 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.708 1.400 4.510 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.535 1.397 6.676 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.462 -0.183 5.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.329 0.634 6.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.227 0.183 5.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.282 1.825 5.680 1.00 0.00 H new ATOM 189 N LYS A 10 -3.989 -3.719 1.131 1.00 0.00 N ATOM 190 CA LYS A 10 -4.131 -5.167 1.164 1.00 0.00 C ATOM 191 C LYS A 10 -2.909 -5.805 1.820 1.00 0.00 C ATOM 192 O LYS A 10 -3.036 -6.685 2.672 1.00 0.00 O ATOM 193 CB LYS A 10 -4.327 -5.720 -0.250 1.00 0.00 C ATOM 194 CG LYS A 10 -3.200 -5.370 -1.207 1.00 0.00 C ATOM 195 CD LYS A 10 -3.450 -5.939 -2.593 1.00 0.00 C ATOM 196 CE LYS A 10 -2.368 -5.506 -3.565 1.00 0.00 C ATOM 197 NZ LYS A 10 -1.025 -6.009 -3.163 1.00 0.00 N ATOM 0 H LYS A 10 -3.566 -3.356 0.277 1.00 0.00 H new ATOM 0 HA LYS A 10 -5.013 -5.414 1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.422 -6.805 -0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.265 -5.338 -0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.098 -4.287 -1.270 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.258 -5.757 -0.818 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.483 -7.027 -2.542 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.423 -5.607 -2.956 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.609 -5.872 -4.563 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.346 -4.418 -3.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.350 -5.855 -3.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.702 -5.498 -2.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.084 -7.026 -2.953 1.00 0.00 H new ATOM 211 N LEU A 11 -1.727 -5.347 1.416 1.00 0.00 N ATOM 212 CA LEU A 11 -0.474 -5.859 1.961 1.00 0.00 C ATOM 213 C LEU A 11 0.020 -4.980 3.107 1.00 0.00 C ATOM 214 O LEU A 11 0.974 -5.325 3.805 1.00 0.00 O ATOM 215 CB LEU A 11 0.590 -5.937 0.860 1.00 0.00 C ATOM 216 CG LEU A 11 1.932 -6.536 1.292 1.00 0.00 C ATOM 217 CD1 LEU A 11 1.750 -7.970 1.769 1.00 0.00 C ATOM 218 CD2 LEU A 11 2.936 -6.476 0.150 1.00 0.00 C ATOM 0 H LEU A 11 -1.611 -4.620 0.710 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.656 -6.861 2.351 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.194 -6.530 0.036 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.766 -4.933 0.475 1.00 0.00 H new ATOM 0 HG LEU A 11 2.320 -5.945 2.122 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.714 -8.378 2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.066 -7.987 2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.339 -8.573 0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.883 -6.906 0.475 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.554 -7.041 -0.700 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.091 -5.438 -0.144 1.00 0.00 H new ATOM 230 N GLY A 12 -0.634 -3.837 3.287 1.00 0.00 N ATOM 231 CA GLY A 12 -0.247 -2.913 4.338 1.00 0.00 C ATOM 232 C GLY A 12 1.037 -2.183 4.000 1.00 0.00 C ATOM 233 O GLY A 12 1.834 -1.861 4.882 1.00 0.00 O ATOM 0 H GLY A 12 -1.427 -3.533 2.722 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.046 -2.189 4.498 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.120 -3.459 5.273 1.00 0.00 H new ATOM 237 N CYS A 13 1.222 -1.927 2.709 1.00 0.00 N ATOM 238 CA CYS A 13 2.396 -1.233 2.194 1.00 0.00 C ATOM 239 C CYS A 13 3.673 -1.770 2.823 1.00 0.00 C ATOM 240 O CYS A 13 4.762 -1.463 2.294 1.00 0.00 O ATOM 241 CB CYS A 13 2.275 0.274 2.414 1.00 0.00 C ATOM 242 SG CYS A 13 2.689 0.839 4.095 1.00 0.00 S ATOM 0 H CYS A 13 0.556 -2.198 1.986 1.00 0.00 H new ATOM 0 HA CYS A 13 2.449 -1.418 1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.927 0.784 1.704 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.254 0.579 2.185 1.00 0.00 H new HETATM 246 N NH2 A 14 4.097 -2.974 2.466 1.00 0.00 N TER 249 NH2 A 14