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 Set 1.1: A 8 MET CE :methyl 136:sc= -0.223 (180deg=-0.957) USER MOD Set 1.2: A 10 LYS NZ :NH3+ 178:sc=-0.00251 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ -174:sc= -0.0403 (180deg=-0.0847) USER MOD Single : A 5 GLN : amide:sc= -4.31! C(o=-4.3!,f=-9.8!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.496 4.870 2.944 1.00 0.00 N ATOM 2 CA CYS A 1 1.240 3.883 3.769 1.00 0.00 C ATOM 3 C CYS A 1 2.725 3.893 3.417 1.00 0.00 C ATOM 4 O CYS A 1 3.581 3.867 4.303 1.00 0.00 O ATOM 5 CB CYS A 1 0.639 2.498 3.524 1.00 0.00 C ATOM 6 SG CYS A 1 1.224 1.203 4.666 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.491 4.920 3.268 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.939 5.806 3.039 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.518 4.576 1.947 1.00 0.00 H new ATOM 0 HA CYS A 1 1.151 4.145 4.823 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.446 2.569 3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.867 2.193 2.503 1.00 0.00 H new ATOM 13 N ARG A 2 3.025 3.943 2.120 1.00 0.00 N ATOM 14 CA ARG A 2 4.410 3.970 1.658 1.00 0.00 C ATOM 15 C ARG A 2 4.495 4.373 0.187 1.00 0.00 C ATOM 16 O ARG A 2 5.032 5.433 -0.138 1.00 0.00 O ATOM 17 CB ARG A 2 5.072 2.606 1.865 1.00 0.00 C ATOM 18 CG ARG A 2 6.525 2.561 1.421 1.00 0.00 C ATOM 19 CD ARG A 2 7.149 1.201 1.690 1.00 0.00 C ATOM 20 NE ARG A 2 8.553 1.154 1.290 1.00 0.00 N ATOM 21 CZ ARG A 2 9.324 0.078 1.424 1.00 0.00 C ATOM 22 NH1 ARG A 2 8.828 -1.037 1.943 1.00 0.00 N ATOM 23 NH2 ARG A 2 10.593 0.119 1.038 1.00 0.00 N ATOM 0 H ARG A 2 2.330 3.966 1.374 1.00 0.00 H new ATOM 0 HA ARG A 2 4.942 4.716 2.249 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.015 2.340 2.921 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.509 1.851 1.316 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.588 2.787 0.357 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.090 3.332 1.945 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.067 0.968 2.752 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.593 0.434 1.151 1.00 0.00 H new ATOM 0 HE ARG A 2 8.966 1.994 0.885 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.853 -1.071 2.241 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.421 -1.860 2.044 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.977 0.975 0.639 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.184 -0.706 1.141 1.00 0.00 H new ATOM 37 N ARG A 3 3.966 3.529 -0.701 1.00 0.00 N ATOM 38 CA ARG A 3 3.993 3.817 -2.134 1.00 0.00 C ATOM 39 C ARG A 3 3.224 2.772 -2.942 1.00 0.00 C ATOM 40 O ARG A 3 3.590 2.455 -4.074 1.00 0.00 O ATOM 41 CB ARG A 3 5.445 3.917 -2.620 1.00 0.00 C ATOM 42 CG ARG A 3 6.352 2.788 -2.141 1.00 0.00 C ATOM 43 CD ARG A 3 6.043 1.467 -2.829 1.00 0.00 C ATOM 44 NE ARG A 3 6.905 0.386 -2.354 1.00 0.00 N ATOM 45 CZ ARG A 3 8.224 0.361 -2.525 1.00 0.00 C ATOM 46 NH1 ARG A 3 8.834 1.345 -3.173 1.00 0.00 N ATOM 47 NH2 ARG A 3 8.937 -0.651 -2.051 1.00 0.00 N ATOM 0 H ARG A 3 3.517 2.647 -0.454 1.00 0.00 H new ATOM 0 HA ARG A 3 3.495 4.774 -2.292 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.450 3.932 -3.710 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.862 4.867 -2.286 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.392 3.057 -2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.241 2.668 -1.063 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.000 1.202 -2.654 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.166 1.582 -3.906 1.00 0.00 H new ATOM 0 HE ARG A 3 6.470 -0.395 -1.863 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.291 2.126 -3.543 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.846 1.321 -3.301 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.474 -1.412 -1.554 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.948 -0.668 -2.183 1.00 0.00 H new ATOM 61 N TRP A 4 2.149 2.255 -2.355 1.00 0.00 N ATOM 62 CA TRP A 4 1.313 1.255 -3.017 1.00 0.00 C ATOM 63 C TRP A 4 0.082 0.921 -2.189 1.00 0.00 C ATOM 64 O TRP A 4 -1.037 0.932 -2.701 1.00 0.00 O ATOM 65 CB TRP A 4 2.096 -0.028 -3.343 1.00 0.00 C ATOM 66 CG TRP A 4 3.030 -0.511 -2.267 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.413 0.147 -1.133 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.696 -1.777 -2.235 1.00 0.00 C ATOM 69 NE1 TRP A 4 4.294 -0.620 -0.417 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.480 -1.810 -1.068 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.706 -2.884 -3.085 1.00 0.00 C ATOM 72 CZ2 TRP A 4 5.269 -2.907 -0.731 1.00 0.00 C ATOM 73 CZ3 TRP A 4 4.488 -3.974 -2.749 1.00 0.00 C ATOM 74 CH2 TRP A 4 5.261 -3.978 -1.581 1.00 0.00 C ATOM 0 H TRP A 4 1.834 2.512 -1.419 1.00 0.00 H new ATOM 0 HA TRP A 4 0.988 1.698 -3.958 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.382 -0.822 -3.563 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.674 0.141 -4.252 1.00 0.00 H new ATOM 0 HD1 TRP A 4 3.071 1.129 -0.843 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.739 -0.348 0.459 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.114 -2.889 -3.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.866 -2.912 0.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.503 -4.837 -3.398 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.863 -4.844 -1.347 1.00 0.00 H new ATOM 85 N GLN A 5 0.286 0.629 -0.914 1.00 0.00 N ATOM 86 CA GLN A 5 -0.824 0.298 -0.036 1.00 0.00 C ATOM 87 C GLN A 5 -1.342 1.523 0.710 1.00 0.00 C ATOM 88 O GLN A 5 -1.603 1.462 1.910 1.00 0.00 O ATOM 89 CB GLN A 5 -0.425 -0.795 0.952 1.00 0.00 C ATOM 90 CG GLN A 5 -0.570 -2.199 0.390 1.00 0.00 C ATOM 91 CD GLN A 5 0.470 -2.553 -0.644 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.664 -2.579 -0.359 1.00 0.00 O ATOM 93 NE2 GLN A 5 0.010 -2.836 -1.859 1.00 0.00 N ATOM 0 H GLN A 5 1.203 0.614 -0.467 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.633 -0.074 -0.665 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.610 -0.639 1.257 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.038 -0.705 1.849 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.513 -2.916 1.209 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.560 -2.302 -0.054 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.992 -2.800 -2.046 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.659 -3.089 -2.604 1.00 0.00 H new ATOM 102 N TRP A 6 -1.519 2.626 -0.011 1.00 0.00 N ATOM 103 CA TRP A 6 -2.042 3.847 0.593 1.00 0.00 C ATOM 104 C TRP A 6 -3.555 3.733 0.712 1.00 0.00 C ATOM 105 O TRP A 6 -4.139 4.013 1.759 1.00 0.00 O ATOM 106 CB TRP A 6 -1.657 5.089 -0.223 1.00 0.00 C ATOM 107 CG TRP A 6 -0.905 4.794 -1.490 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.412 5.055 -1.739 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.430 4.204 -2.688 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.740 4.660 -3.012 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.373 4.135 -3.615 1.00 0.00 C ATOM 112 CE3 TRP A 6 -2.688 3.725 -3.066 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -0.537 3.610 -4.894 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -2.849 3.203 -4.335 1.00 0.00 C ATOM 115 CH2 TRP A 6 -1.778 3.149 -5.237 1.00 0.00 C ATOM 0 H TRP A 6 -1.310 2.700 -1.007 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.602 3.964 1.584 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.564 5.639 -0.474 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.049 5.744 0.401 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.096 5.507 -1.036 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.662 4.744 -3.440 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.520 3.762 -2.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.287 3.568 -5.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.817 2.830 -4.637 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.936 2.735 -6.222 1.00 0.00 H new ATOM 126 N ARG A 7 -4.168 3.274 -0.370 1.00 0.00 N ATOM 127 CA ARG A 7 -5.605 3.055 -0.424 1.00 0.00 C ATOM 128 C ARG A 7 -5.859 1.557 -0.389 1.00 0.00 C ATOM 129 O ARG A 7 -6.694 1.063 0.370 1.00 0.00 O ATOM 130 CB ARG A 7 -6.191 3.661 -1.700 1.00 0.00 C ATOM 131 CG ARG A 7 -5.991 5.166 -1.827 1.00 0.00 C ATOM 132 CD ARG A 7 -6.820 5.939 -0.811 1.00 0.00 C ATOM 133 NE ARG A 7 -6.295 5.814 0.546 1.00 0.00 N ATOM 134 CZ ARG A 7 -6.917 6.286 1.623 1.00 0.00 C ATOM 135 NH1 ARG A 7 -8.089 6.894 1.505 1.00 0.00 N ATOM 136 NH2 ARG A 7 -6.366 6.146 2.821 1.00 0.00 N ATOM 0 H ARG A 7 -3.681 3.043 -1.236 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.086 3.537 0.427 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.738 3.172 -2.562 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.259 3.444 -1.735 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.936 5.404 -1.691 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.262 5.484 -2.834 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.845 6.992 -1.092 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.848 5.578 -0.835 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.402 5.338 0.675 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.518 7.001 0.586 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.562 7.254 2.334 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.466 5.677 2.916 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.843 6.508 3.647 1.00 0.00 H new ATOM 150 N MET A 8 -5.091 0.843 -1.206 1.00 0.00 N ATOM 151 CA MET A 8 -5.165 -0.608 -1.281 1.00 0.00 C ATOM 152 C MET A 8 -4.304 -1.224 -0.187 1.00 0.00 C ATOM 153 O MET A 8 -3.343 -1.931 -0.476 1.00 0.00 O ATOM 154 CB MET A 8 -4.686 -1.092 -2.652 1.00 0.00 C ATOM 155 CG MET A 8 -5.609 -0.707 -3.793 1.00 0.00 C ATOM 156 SD MET A 8 -5.030 -1.307 -5.392 1.00 0.00 S ATOM 157 CE MET A 8 -5.071 -3.078 -5.123 1.00 0.00 C ATOM 0 H MET A 8 -4.401 1.256 -1.833 1.00 0.00 H new ATOM 0 HA MET A 8 -6.201 -0.916 -1.141 1.00 0.00 H new ATOM 0 HB2 MET A 8 -3.694 -0.683 -2.845 1.00 0.00 H new ATOM 0 HB3 MET A 8 -4.585 -2.177 -2.629 1.00 0.00 H new ATOM 0 HG2 MET A 8 -6.605 -1.106 -3.599 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.702 0.378 -3.829 1.00 0.00 H new ATOM 0 HE1 MET A 8 -5.508 -3.568 -5.993 1.00 0.00 H new ATOM 0 HE2 MET A 8 -4.057 -3.446 -4.970 1.00 0.00 H new ATOM 0 HE3 MET A 8 -5.674 -3.298 -4.242 1.00 0.00 H new ATOM 167 N LYS A 9 -4.638 -0.918 1.065 1.00 0.00 N ATOM 168 CA LYS A 9 -3.885 -1.410 2.219 1.00 0.00 C ATOM 169 C LYS A 9 -4.074 -2.910 2.443 1.00 0.00 C ATOM 170 O LYS A 9 -4.369 -3.345 3.557 1.00 0.00 O ATOM 171 CB LYS A 9 -4.296 -0.639 3.476 1.00 0.00 C ATOM 172 CG LYS A 9 -4.183 0.870 3.324 1.00 0.00 C ATOM 173 CD LYS A 9 -4.514 1.595 4.620 1.00 0.00 C ATOM 174 CE LYS A 9 -5.963 1.381 5.030 1.00 0.00 C ATOM 175 NZ LYS A 9 -6.299 2.114 6.282 1.00 0.00 N ATOM 0 H LYS A 9 -5.432 -0.326 1.308 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.828 -1.245 2.010 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.325 -0.895 3.730 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.672 -0.960 4.310 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.172 1.129 3.011 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.857 1.207 2.536 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.855 1.241 5.413 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.324 2.661 4.499 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.621 1.714 4.227 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.147 0.316 5.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.295 1.943 6.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.689 1.779 7.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.148 3.133 6.139 1.00 0.00 H new ATOM 189 N LYS A 10 -3.886 -3.696 1.391 1.00 0.00 N ATOM 190 CA LYS A 10 -4.018 -5.140 1.487 1.00 0.00 C ATOM 191 C LYS A 10 -2.715 -5.758 1.988 1.00 0.00 C ATOM 192 O LYS A 10 -2.716 -6.584 2.901 1.00 0.00 O ATOM 193 CB LYS A 10 -4.403 -5.730 0.128 1.00 0.00 C ATOM 194 CG LYS A 10 -3.417 -5.395 -0.979 1.00 0.00 C ATOM 195 CD LYS A 10 -3.871 -5.946 -2.318 1.00 0.00 C ATOM 196 CE LYS A 10 -2.897 -5.574 -3.422 1.00 0.00 C ATOM 197 NZ LYS A 10 -3.357 -6.052 -4.755 1.00 0.00 N ATOM 0 H LYS A 10 -3.641 -3.355 0.461 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.808 -5.372 2.201 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.480 -6.813 0.220 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.390 -5.363 -0.152 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.303 -4.313 -1.050 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.437 -5.803 -0.730 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.959 -7.031 -2.257 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.861 -5.559 -2.557 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.774 -4.491 -3.448 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.919 -6.001 -3.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.681 -5.748 -5.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.417 -7.090 -4.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.294 -5.652 -4.963 1.00 0.00 H new ATOM 211 N LEU A 11 -1.604 -5.339 1.386 1.00 0.00 N ATOM 212 CA LEU A 11 -0.287 -5.834 1.767 1.00 0.00 C ATOM 213 C LEU A 11 0.265 -5.035 2.941 1.00 0.00 C ATOM 214 O LEU A 11 1.161 -5.485 3.655 1.00 0.00 O ATOM 215 CB LEU A 11 0.676 -5.763 0.579 1.00 0.00 C ATOM 216 CG LEU A 11 2.049 -6.398 0.816 1.00 0.00 C ATOM 217 CD1 LEU A 11 1.909 -7.885 1.108 1.00 0.00 C ATOM 218 CD2 LEU A 11 2.952 -6.174 -0.387 1.00 0.00 C ATOM 0 H LEU A 11 -1.592 -4.655 0.629 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.387 -6.876 2.072 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.210 -6.252 -0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.819 -4.717 0.309 1.00 0.00 H new ATOM 0 HG LEU A 11 2.504 -5.920 1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.896 -8.318 1.273 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.297 -8.025 1.999 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.434 -8.379 0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.924 -6.631 -0.203 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.500 -6.626 -1.270 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.080 -5.104 -0.552 1.00 0.00 H new ATOM 230 N GLY A 12 -0.282 -3.841 3.125 1.00 0.00 N ATOM 231 CA GLY A 12 0.149 -2.967 4.201 1.00 0.00 C ATOM 232 C GLY A 12 1.464 -2.276 3.893 1.00 0.00 C ATOM 233 O GLY A 12 2.238 -1.964 4.799 1.00 0.00 O ATOM 0 H GLY A 12 -1.025 -3.458 2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.619 -2.216 4.385 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.253 -3.548 5.118 1.00 0.00 H new ATOM 237 N CYS A 13 1.701 -2.035 2.605 1.00 0.00 N ATOM 238 CA CYS A 13 2.909 -1.370 2.133 1.00 0.00 C ATOM 239 C CYS A 13 4.145 -1.888 2.858 1.00 0.00 C ATOM 240 O CYS A 13 5.265 -1.503 2.461 1.00 0.00 O ATOM 241 CB CYS A 13 2.783 0.146 2.297 1.00 0.00 C ATOM 242 SG CYS A 13 3.080 0.754 3.987 1.00 0.00 S ATOM 0 H CYS A 13 1.057 -2.297 1.859 1.00 0.00 H new ATOM 0 HA CYS A 13 3.026 -1.597 1.073 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.488 0.631 1.622 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.783 0.450 1.986 1.00 0.00 H new HETATM 246 N NH2 A 14 4.382 -3.194 2.861 1.00 0.00 N TER 249 NH2 A 14