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= -3.85! C(o=-5.2!,f=-12!) USER MOD Set 1.2: A 8 MET CE :methyl -130:sc= -0.535 (180deg=-0.852) USER MOD Set 1.3: A 10 LYS NZ :NH3+ -115:sc= -0.801 (180deg=-0.0631) USER MOD Single : A 1 CYS N :NH3+ -175:sc= 0 (180deg=-0.033) USER MOD Single : A 9 LYS NZ :NH3+ -167:sc= -0.0249 (180deg=-0.254) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.596 5.009 2.709 1.00 0.00 N ATOM 2 CA CYS A 1 1.341 4.084 3.602 1.00 0.00 C ATOM 3 C CYS A 1 2.816 4.028 3.215 1.00 0.00 C ATOM 4 O CYS A 1 3.694 4.068 4.077 1.00 0.00 O ATOM 5 CB CYS A 1 0.707 2.697 3.499 1.00 0.00 C ATOM 6 SG CYS A 1 1.269 1.509 4.762 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.385 5.097 3.042 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.051 5.944 2.720 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.600 4.634 1.739 1.00 0.00 H new ATOM 0 HA CYS A 1 1.285 4.443 4.630 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.376 2.801 3.573 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.921 2.286 2.512 1.00 0.00 H new ATOM 13 N ARG A 2 3.082 3.948 1.912 1.00 0.00 N ATOM 14 CA ARG A 2 4.456 3.900 1.418 1.00 0.00 C ATOM 15 C ARG A 2 4.517 4.234 -0.071 1.00 0.00 C ATOM 16 O ARG A 2 5.111 5.240 -0.459 1.00 0.00 O ATOM 17 CB ARG A 2 5.066 2.519 1.675 1.00 0.00 C ATOM 18 CG ARG A 2 6.536 2.423 1.298 1.00 0.00 C ATOM 19 CD ARG A 2 7.111 1.061 1.654 1.00 0.00 C ATOM 20 NE ARG A 2 8.540 0.976 1.360 1.00 0.00 N ATOM 21 CZ ARG A 2 9.282 -0.096 1.614 1.00 0.00 C ATOM 22 NH1 ARG A 2 8.734 -1.173 2.161 1.00 0.00 N ATOM 23 NH2 ARG A 2 10.575 -0.094 1.320 1.00 0.00 N ATOM 0 H ARG A 2 2.369 3.915 1.184 1.00 0.00 H new ATOM 0 HA ARG A 2 5.035 4.649 1.958 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.953 2.272 2.731 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.506 1.773 1.112 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.652 2.600 0.229 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.097 3.203 1.813 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.946 0.864 2.713 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.580 0.287 1.099 1.00 0.00 H new ATOM 0 HE ARG A 2 8.993 1.785 0.936 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.740 -1.180 2.388 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.307 -1.994 2.355 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.001 0.731 0.898 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.144 -0.918 1.516 1.00 0.00 H new ATOM 37 N ARG A 3 3.898 3.394 -0.903 1.00 0.00 N ATOM 38 CA ARG A 3 3.886 3.621 -2.347 1.00 0.00 C ATOM 39 C ARG A 3 3.023 2.593 -3.077 1.00 0.00 C ATOM 40 O ARG A 3 3.310 2.221 -4.215 1.00 0.00 O ATOM 41 CB ARG A 3 5.319 3.611 -2.896 1.00 0.00 C ATOM 42 CG ARG A 3 6.174 2.440 -2.423 1.00 0.00 C ATOM 43 CD ARG A 3 5.737 1.117 -3.035 1.00 0.00 C ATOM 44 NE ARG A 3 6.578 0.006 -2.596 1.00 0.00 N ATOM 45 CZ ARG A 3 7.871 -0.106 -2.891 1.00 0.00 C ATOM 46 NH1 ARG A 3 8.468 0.812 -3.640 1.00 0.00 N ATOM 47 NH2 ARG A 3 8.567 -1.140 -2.440 1.00 0.00 N ATOM 0 H ARG A 3 3.401 2.555 -0.603 1.00 0.00 H new ATOM 0 HA ARG A 3 3.443 4.601 -2.526 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.276 3.596 -3.985 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.810 4.541 -2.609 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.217 2.629 -2.679 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.120 2.370 -1.337 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.701 0.917 -2.763 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.773 1.191 -4.122 1.00 0.00 H new ATOM 0 HE ARG A 3 6.149 -0.727 -2.030 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.936 1.608 -3.992 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.459 0.722 -3.864 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.112 -1.850 -1.867 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.558 -1.225 -2.666 1.00 0.00 H new ATOM 61 N TRP A 4 1.954 2.150 -2.421 1.00 0.00 N ATOM 62 CA TRP A 4 1.038 1.176 -3.008 1.00 0.00 C ATOM 63 C TRP A 4 -0.183 0.946 -2.127 1.00 0.00 C ATOM 64 O TRP A 4 -1.319 1.078 -2.584 1.00 0.00 O ATOM 65 CB TRP A 4 1.735 -0.166 -3.295 1.00 0.00 C ATOM 66 CG TRP A 4 2.715 -0.627 -2.247 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.113 0.034 -1.121 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.414 -1.877 -2.240 1.00 0.00 C ATOM 69 NE1 TRP A 4 4.033 -0.712 -0.432 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.231 -1.893 -1.094 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.430 -2.980 -3.095 1.00 0.00 C ATOM 72 CZ2 TRP A 4 5.057 -2.972 -0.785 1.00 0.00 C ATOM 73 CZ3 TRP A 4 4.247 -4.051 -2.786 1.00 0.00 C ATOM 74 CH2 TRP A 4 5.052 -4.039 -1.640 1.00 0.00 C ATOM 0 H TRP A 4 1.700 2.451 -1.480 1.00 0.00 H new ATOM 0 HA TRP A 4 0.706 1.601 -3.955 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.971 -0.934 -3.415 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.259 -0.087 -4.247 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.754 1.006 -0.817 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.495 -0.432 0.433 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.815 -2.996 -3.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.679 -2.966 0.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.265 -4.911 -3.439 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.682 -4.890 -1.427 1.00 0.00 H new ATOM 85 N GLN A 5 0.047 0.602 -0.867 1.00 0.00 N ATOM 86 CA GLN A 5 -1.046 0.356 0.062 1.00 0.00 C ATOM 87 C GLN A 5 -1.485 1.632 0.772 1.00 0.00 C ATOM 88 O GLN A 5 -1.590 1.665 1.996 1.00 0.00 O ATOM 89 CB GLN A 5 -0.661 -0.712 1.086 1.00 0.00 C ATOM 90 CG GLN A 5 -0.752 -2.132 0.550 1.00 0.00 C ATOM 91 CD GLN A 5 0.351 -2.480 -0.421 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.526 -2.481 -0.069 1.00 0.00 O ATOM 93 NE2 GLN A 5 -0.031 -2.787 -1.653 1.00 0.00 N ATOM 0 H GLN A 5 0.978 0.487 -0.466 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.890 -0.007 -0.525 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.358 -0.526 1.427 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.310 -0.619 1.957 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.723 -2.830 1.386 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.715 -2.265 0.057 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.021 -2.772 -1.899 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.665 -3.038 -2.355 1.00 0.00 H new ATOM 102 N TRP A 6 -1.766 2.675 -0.003 1.00 0.00 N ATOM 103 CA TRP A 6 -2.223 3.938 0.570 1.00 0.00 C ATOM 104 C TRP A 6 -3.731 3.890 0.768 1.00 0.00 C ATOM 105 O TRP A 6 -4.249 4.249 1.826 1.00 0.00 O ATOM 106 CB TRP A 6 -1.831 5.132 -0.312 1.00 0.00 C ATOM 107 CG TRP A 6 -1.186 4.753 -1.614 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.130 4.905 -1.946 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.826 4.184 -2.762 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.349 4.456 -3.226 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.835 4.009 -3.749 1.00 0.00 C ATOM 112 CE3 TRP A 6 -3.137 3.798 -3.053 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -1.118 3.470 -5.000 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -3.416 3.263 -4.296 1.00 0.00 C ATOM 115 CH2 TRP A 6 -2.410 3.103 -5.257 1.00 0.00 C ATOM 0 H TRP A 6 -1.687 2.672 -1.020 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.735 4.075 1.535 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.723 5.723 -0.520 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.147 5.772 0.246 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.888 5.318 -1.297 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.248 4.456 -3.708 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.920 3.916 -2.318 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.344 3.346 -5.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.427 2.963 -4.530 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.659 2.682 -6.220 1.00 0.00 H new ATOM 126 N ARG A 7 -4.418 3.402 -0.255 1.00 0.00 N ATOM 127 CA ARG A 7 -5.863 3.246 -0.227 1.00 0.00 C ATOM 128 C ARG A 7 -6.189 1.759 -0.240 1.00 0.00 C ATOM 129 O ARG A 7 -7.012 1.275 0.537 1.00 0.00 O ATOM 130 CB ARG A 7 -6.500 3.934 -1.437 1.00 0.00 C ATOM 131 CG ARG A 7 -6.203 5.425 -1.541 1.00 0.00 C ATOM 132 CD ARG A 7 -6.909 6.228 -0.457 1.00 0.00 C ATOM 133 NE ARG A 7 -6.304 6.044 0.859 1.00 0.00 N ATOM 134 CZ ARG A 7 -6.780 6.594 1.972 1.00 0.00 C ATOM 135 NH1 ARG A 7 -7.869 7.352 1.928 1.00 0.00 N ATOM 136 NH2 ARG A 7 -6.167 6.390 3.130 1.00 0.00 N ATOM 0 H ARG A 7 -3.987 3.103 -1.130 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.264 3.709 0.675 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.151 3.442 -2.345 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.580 3.793 -1.393 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.127 5.586 -1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.514 5.788 -2.521 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.885 7.286 -0.719 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.958 5.933 -0.416 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.470 5.461 0.928 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.342 7.513 1.039 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.232 7.773 2.783 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.329 5.810 3.168 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.534 6.813 3.983 1.00 0.00 H new ATOM 150 N MET A 8 -5.502 1.043 -1.126 1.00 0.00 N ATOM 151 CA MET A 8 -5.660 -0.397 -1.263 1.00 0.00 C ATOM 152 C MET A 8 -4.683 -1.125 -0.342 1.00 0.00 C ATOM 153 O MET A 8 -3.817 -1.868 -0.801 1.00 0.00 O ATOM 154 CB MET A 8 -5.431 -0.815 -2.717 1.00 0.00 C ATOM 155 CG MET A 8 -4.139 -0.280 -3.314 1.00 0.00 C ATOM 156 SD MET A 8 -3.917 -0.766 -5.036 1.00 0.00 S ATOM 157 CE MET A 8 -3.935 -2.552 -4.891 1.00 0.00 C ATOM 0 H MET A 8 -4.821 1.447 -1.768 1.00 0.00 H new ATOM 0 HA MET A 8 -6.676 -0.668 -0.977 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.424 -1.903 -2.775 1.00 0.00 H new ATOM 0 HB3 MET A 8 -6.270 -0.469 -3.321 1.00 0.00 H new ATOM 0 HG2 MET A 8 -4.134 0.808 -3.244 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.295 -0.641 -2.727 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.074 -2.968 -5.414 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.891 -2.832 -3.839 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.851 -2.944 -5.332 1.00 0.00 H new ATOM 167 N LYS A 9 -4.818 -0.875 0.957 1.00 0.00 N ATOM 168 CA LYS A 9 -3.946 -1.471 1.970 1.00 0.00 C ATOM 169 C LYS A 9 -4.140 -2.982 2.083 1.00 0.00 C ATOM 170 O LYS A 9 -4.606 -3.480 3.109 1.00 0.00 O ATOM 171 CB LYS A 9 -4.201 -0.813 3.328 1.00 0.00 C ATOM 172 CG LYS A 9 -4.159 0.707 3.286 1.00 0.00 C ATOM 173 CD LYS A 9 -4.370 1.313 4.664 1.00 0.00 C ATOM 174 CE LYS A 9 -5.736 0.957 5.231 1.00 0.00 C ATOM 175 NZ LYS A 9 -6.842 1.436 4.356 1.00 0.00 N ATOM 0 H LYS A 9 -5.533 -0.255 1.339 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.916 -1.295 1.658 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.175 -1.131 3.699 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.457 -1.169 4.040 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.198 1.034 2.888 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.927 1.074 2.605 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.592 0.959 5.340 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.272 2.397 4.604 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.809 -0.124 5.350 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.843 1.395 6.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.743 1.375 4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.666 2.424 4.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.890 0.844 3.502 1.00 0.00 H new ATOM 189 N LYS A 10 -3.769 -3.709 1.035 1.00 0.00 N ATOM 190 CA LYS A 10 -3.891 -5.162 1.034 1.00 0.00 C ATOM 191 C LYS A 10 -2.680 -5.801 1.709 1.00 0.00 C ATOM 192 O LYS A 10 -2.819 -6.697 2.541 1.00 0.00 O ATOM 193 CB LYS A 10 -4.044 -5.689 -0.396 1.00 0.00 C ATOM 194 CG LYS A 10 -2.849 -5.400 -1.290 1.00 0.00 C ATOM 195 CD LYS A 10 -3.043 -5.980 -2.681 1.00 0.00 C ATOM 196 CE LYS A 10 -1.782 -5.844 -3.517 1.00 0.00 C ATOM 197 NZ LYS A 10 -1.399 -4.420 -3.720 1.00 0.00 N ATOM 0 H LYS A 10 -3.382 -3.317 0.177 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.784 -5.431 1.598 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.207 -6.766 -0.360 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.935 -5.247 -0.842 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.698 -4.323 -1.361 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.948 -5.819 -0.842 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.319 -7.032 -2.603 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.868 -5.470 -3.178 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.964 -6.373 -3.028 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.936 -6.320 -4.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.475 -4.181 -4.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.035 -3.808 -3.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.419 -4.275 -3.402 1.00 0.00 H new ATOM 211 N LEU A 11 -1.493 -5.326 1.342 1.00 0.00 N ATOM 212 CA LEU A 11 -0.247 -5.838 1.905 1.00 0.00 C ATOM 213 C LEU A 11 0.217 -4.969 3.071 1.00 0.00 C ATOM 214 O LEU A 11 1.106 -5.351 3.833 1.00 0.00 O ATOM 215 CB LEU A 11 0.837 -5.894 0.824 1.00 0.00 C ATOM 216 CG LEU A 11 2.167 -6.510 1.265 1.00 0.00 C ATOM 217 CD1 LEU A 11 1.975 -7.959 1.689 1.00 0.00 C ATOM 218 CD2 LEU A 11 3.193 -6.414 0.146 1.00 0.00 C ATOM 0 H LEU A 11 -1.368 -4.584 0.654 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.427 -6.846 2.279 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.454 -6.464 -0.023 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.025 -4.881 0.468 1.00 0.00 H new ATOM 0 HG LEU A 11 2.536 -5.949 2.124 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.933 -8.377 1.999 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.273 -8.005 2.522 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.582 -8.534 0.851 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.133 -6.856 0.475 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.827 -6.950 -0.730 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.355 -5.367 -0.110 1.00 0.00 H new ATOM 230 N GLY A 12 -0.390 -3.795 3.194 1.00 0.00 N ATOM 231 CA GLY A 12 -0.033 -2.870 4.256 1.00 0.00 C ATOM 232 C GLY A 12 1.285 -2.168 3.984 1.00 0.00 C ATOM 233 O GLY A 12 2.018 -1.823 4.911 1.00 0.00 O ATOM 0 H GLY A 12 -1.128 -3.464 2.573 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.822 -2.127 4.369 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.033 -3.411 5.200 1.00 0.00 H new ATOM 237 N CYS A 13 1.572 -1.960 2.701 1.00 0.00 N ATOM 238 CA CYS A 13 2.795 -1.297 2.261 1.00 0.00 C ATOM 239 C CYS A 13 4.005 -1.814 3.027 1.00 0.00 C ATOM 240 O CYS A 13 5.123 -1.329 2.756 1.00 0.00 O ATOM 241 CB CYS A 13 2.668 0.220 2.407 1.00 0.00 C ATOM 242 SG CYS A 13 3.058 0.862 4.067 1.00 0.00 S ATOM 0 H CYS A 13 0.961 -2.247 1.936 1.00 0.00 H new ATOM 0 HA CYS A 13 2.943 -1.529 1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.329 0.697 1.684 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.650 0.512 2.150 1.00 0.00 H new HETATM 246 N NH2 A 14 4.236 -3.120 3.041 1.00 0.00 N TER 249 NH2 A 14