USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 189 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 Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 163:sc= -1.43 (180deg=-2.13) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 139:sc=-0.00752 (180deg=-0.351) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N VAL A 4 -5.994 12.836 -4.178 1.00 0.00 N ATOM 72 CA VAL A 4 -4.784 12.047 -3.816 1.00 0.00 C ATOM 73 C VAL A 4 -5.131 11.081 -2.686 1.00 0.00 C ATOM 74 O VAL A 4 -4.586 9.999 -2.587 1.00 0.00 O ATOM 75 CB VAL A 4 -3.670 12.992 -3.360 1.00 0.00 C ATOM 76 CG1 VAL A 4 -2.460 12.175 -2.903 1.00 0.00 C ATOM 77 CG2 VAL A 4 -3.262 13.897 -4.524 1.00 0.00 C ATOM 0 HA VAL A 4 -4.443 11.485 -4.685 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.029 13.602 -2.531 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.667 12.849 -2.579 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.749 11.529 -2.074 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.100 11.564 -3.731 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.469 14.571 -4.200 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.904 13.285 -5.352 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -4.123 14.481 -4.850 1.00 0.00 H new ATOM 87 N PHE A 5 -6.036 11.465 -1.835 1.00 0.00 N ATOM 88 CA PHE A 5 -6.428 10.573 -0.708 1.00 0.00 C ATOM 89 C PHE A 5 -7.063 9.306 -1.268 1.00 0.00 C ATOM 90 O PHE A 5 -6.990 8.248 -0.675 1.00 0.00 O ATOM 91 CB PHE A 5 -7.428 11.295 0.198 1.00 0.00 C ATOM 92 CG PHE A 5 -6.680 12.206 1.143 1.00 0.00 C ATOM 93 CD1 PHE A 5 -6.387 13.522 0.763 1.00 0.00 C ATOM 94 CD2 PHE A 5 -6.278 11.736 2.399 1.00 0.00 C ATOM 95 CE1 PHE A 5 -5.692 14.365 1.637 1.00 0.00 C ATOM 96 CE2 PHE A 5 -5.584 12.580 3.275 1.00 0.00 C ATOM 97 CZ PHE A 5 -5.291 13.894 2.894 1.00 0.00 C ATOM 0 H PHE A 5 -6.524 12.360 -1.869 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.545 10.311 -0.126 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.129 11.873 -0.404 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.014 10.570 0.762 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.698 13.886 -0.205 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.503 10.721 2.693 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.465 15.379 1.343 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.275 12.217 4.244 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.756 14.545 3.569 1.00 0.00 H new ATOM 107 N LYS A 6 -7.676 9.400 -2.410 1.00 0.00 N ATOM 108 CA LYS A 6 -8.303 8.192 -3.009 1.00 0.00 C ATOM 109 C LYS A 6 -7.209 7.175 -3.297 1.00 0.00 C ATOM 110 O LYS A 6 -7.394 5.982 -3.148 1.00 0.00 O ATOM 111 CB LYS A 6 -9.021 8.568 -4.306 1.00 0.00 C ATOM 112 CG LYS A 6 -9.812 9.859 -4.095 1.00 0.00 C ATOM 113 CD LYS A 6 -11.029 9.872 -5.023 1.00 0.00 C ATOM 114 CE LYS A 6 -11.562 11.301 -5.144 1.00 0.00 C ATOM 115 NZ LYS A 6 -11.319 11.805 -6.525 1.00 0.00 N ATOM 0 H LYS A 6 -7.771 10.257 -2.954 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.033 7.768 -2.319 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.297 8.700 -5.110 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.691 7.764 -4.609 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.133 9.935 -3.056 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.179 10.723 -4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.754 9.490 -6.006 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.805 9.215 -4.632 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.628 11.323 -4.919 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.070 11.947 -4.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.681 12.776 -6.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.298 11.798 -6.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.808 11.193 -7.209 1.00 0.00 H new ATOM 129 N LYS A 7 -6.060 7.641 -3.683 1.00 0.00 N ATOM 130 CA LYS A 7 -4.939 6.708 -3.952 1.00 0.00 C ATOM 131 C LYS A 7 -4.488 6.123 -2.624 1.00 0.00 C ATOM 132 O LYS A 7 -4.065 4.988 -2.533 1.00 0.00 O ATOM 133 CB LYS A 7 -3.782 7.459 -4.618 1.00 0.00 C ATOM 134 CG LYS A 7 -4.319 8.291 -5.784 1.00 0.00 C ATOM 135 CD LYS A 7 -4.922 7.364 -6.841 1.00 0.00 C ATOM 136 CE LYS A 7 -6.214 7.978 -7.384 1.00 0.00 C ATOM 137 NZ LYS A 7 -7.387 7.266 -6.800 1.00 0.00 N ATOM 0 H LYS A 7 -5.848 8.629 -3.824 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.260 5.912 -4.624 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.289 8.106 -3.893 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.033 6.752 -4.976 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.074 8.991 -5.427 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.516 8.884 -6.221 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.211 7.210 -7.653 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.127 6.385 -6.407 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.258 9.038 -7.135 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.235 7.905 -8.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.243 7.843 -6.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.511 6.351 -7.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.226 7.106 -5.785 1.00 0.00 H new ATOM 151 N ILE A 8 -4.607 6.894 -1.584 1.00 0.00 N ATOM 152 CA ILE A 8 -4.224 6.399 -0.239 1.00 0.00 C ATOM 153 C ILE A 8 -5.298 5.420 0.212 1.00 0.00 C ATOM 154 O ILE A 8 -5.037 4.450 0.894 1.00 0.00 O ATOM 155 CB ILE A 8 -4.154 7.573 0.739 1.00 0.00 C ATOM 156 CG1 ILE A 8 -2.893 8.393 0.462 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.114 7.042 2.173 1.00 0.00 C ATOM 158 CD1 ILE A 8 -2.774 9.512 1.499 1.00 0.00 C ATOM 0 H ILE A 8 -4.956 7.852 -1.609 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.249 5.913 -0.270 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.033 8.205 0.611 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.013 7.751 0.501 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.934 8.816 -0.542 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.064 7.879 2.870 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.013 6.459 2.370 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.236 6.409 2.302 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.875 10.097 1.302 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.649 10.159 1.438 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.713 9.078 2.497 1.00 0.00 H new ATOM 170 N GLU A 9 -6.509 5.681 -0.181 1.00 0.00 N ATOM 171 CA GLU A 9 -7.635 4.782 0.198 1.00 0.00 C ATOM 172 C GLU A 9 -7.448 3.431 -0.483 1.00 0.00 C ATOM 173 O GLU A 9 -7.605 2.387 0.119 1.00 0.00 O ATOM 174 CB GLU A 9 -8.961 5.403 -0.248 1.00 0.00 C ATOM 175 CG GLU A 9 -10.096 4.865 0.625 1.00 0.00 C ATOM 176 CD GLU A 9 -10.501 5.929 1.648 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.258 6.815 1.284 1.00 0.00 O ATOM 178 OE2 GLU A 9 -10.048 5.839 2.777 1.00 0.00 O ATOM 0 H GLU A 9 -6.772 6.484 -0.753 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.648 4.648 1.280 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.911 6.489 -0.169 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.151 5.168 -1.295 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.951 4.598 0.004 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.777 3.957 1.136 1.00 0.00 H new ATOM 185 N LYS A 10 -7.106 3.447 -1.737 1.00 0.00 N ATOM 186 CA LYS A 10 -6.898 2.169 -2.472 1.00 0.00 C ATOM 187 C LYS A 10 -5.638 1.488 -1.943 1.00 0.00 C ATOM 188 O LYS A 10 -5.473 0.289 -2.049 1.00 0.00 O ATOM 189 CB LYS A 10 -6.738 2.455 -3.967 1.00 0.00 C ATOM 190 CG LYS A 10 -8.115 2.478 -4.634 1.00 0.00 C ATOM 191 CD LYS A 10 -8.171 3.621 -5.650 1.00 0.00 C ATOM 192 CE LYS A 10 -8.799 3.118 -6.952 1.00 0.00 C ATOM 193 NZ LYS A 10 -9.872 4.058 -7.381 1.00 0.00 N ATOM 0 H LYS A 10 -6.960 4.292 -2.289 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.758 1.517 -2.323 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.236 3.411 -4.113 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.111 1.692 -4.429 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.306 1.527 -5.130 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.893 2.607 -3.882 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.755 4.450 -5.249 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.167 4.001 -5.841 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.038 3.039 -7.728 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.212 2.120 -6.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.299 3.717 -8.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.602 4.112 -6.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.465 5.003 -7.535 1.00 0.00 H new ATOM 207 N LYS A 11 -4.753 2.248 -1.365 1.00 0.00 N ATOM 208 CA LYS A 11 -3.502 1.658 -0.814 1.00 0.00 C ATOM 209 C LYS A 11 -3.823 0.956 0.502 1.00 0.00 C ATOM 210 O LYS A 11 -3.169 0.010 0.894 1.00 0.00 O ATOM 211 CB LYS A 11 -2.477 2.767 -0.568 1.00 0.00 C ATOM 212 CG LYS A 11 -1.100 2.305 -1.048 1.00 0.00 C ATOM 213 CD LYS A 11 -0.401 3.455 -1.774 1.00 0.00 C ATOM 214 CE LYS A 11 -0.097 4.578 -0.780 1.00 0.00 C ATOM 215 NZ LYS A 11 -0.165 5.892 -1.479 1.00 0.00 N ATOM 0 H LYS A 11 -4.842 3.258 -1.250 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.089 0.941 -1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.773 3.674 -1.096 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.440 3.014 0.493 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.499 1.977 -0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.204 1.449 -1.715 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.522 3.101 -2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.034 3.829 -2.579 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.812 4.554 0.042 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.893 4.436 -0.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.042 6.656 -0.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.534 5.912 -2.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.118 6.027 -1.873 1.00 0.00 H new ATOM 229 N TRP A 12 -4.831 1.415 1.184 1.00 0.00 N ATOM 230 CA TRP A 12 -5.208 0.781 2.476 1.00 0.00 C ATOM 231 C TRP A 12 -5.877 -0.563 2.204 1.00 0.00 C ATOM 232 O TRP A 12 -5.533 -1.572 2.786 1.00 0.00 O ATOM 233 CB TRP A 12 -6.178 1.692 3.230 1.00 0.00 C ATOM 234 CG TRP A 12 -5.515 2.217 4.462 1.00 0.00 C ATOM 235 CD1 TRP A 12 -4.694 1.503 5.267 1.00 0.00 C ATOM 236 CD2 TRP A 12 -5.600 3.550 5.044 1.00 0.00 C ATOM 237 NE1 TRP A 12 -4.270 2.314 6.305 1.00 0.00 N ATOM 238 CE2 TRP A 12 -4.802 3.585 6.212 1.00 0.00 C ATOM 239 CE3 TRP A 12 -6.287 4.722 4.676 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -4.689 4.740 6.987 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -6.174 5.886 5.453 1.00 0.00 C ATOM 242 CH2 TRP A 12 -5.377 5.895 6.606 1.00 0.00 C ATOM 0 H TRP A 12 -5.412 2.204 0.902 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.314 0.627 3.080 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.488 2.519 2.591 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.079 1.140 3.497 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.415 0.470 5.123 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.641 2.010 7.048 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.905 4.726 3.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -4.074 4.741 7.875 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.705 6.780 5.160 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.295 6.794 7.199 1.00 0.00 H new ATOM 253 N LYS A 13 -6.823 -0.580 1.315 1.00 0.00 N ATOM 254 CA LYS A 13 -7.524 -1.855 0.994 1.00 0.00 C ATOM 255 C LYS A 13 -6.502 -2.884 0.526 1.00 0.00 C ATOM 256 O LYS A 13 -6.636 -4.067 0.770 1.00 0.00 O ATOM 257 CB LYS A 13 -8.548 -1.612 -0.116 1.00 0.00 C ATOM 258 CG LYS A 13 -9.139 -2.950 -0.565 1.00 0.00 C ATOM 259 CD LYS A 13 -8.948 -3.112 -2.074 1.00 0.00 C ATOM 260 CE LYS A 13 -8.701 -4.585 -2.403 1.00 0.00 C ATOM 261 NZ LYS A 13 -7.237 -4.824 -2.542 1.00 0.00 N ATOM 0 H LYS A 13 -7.145 0.235 0.793 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.037 -2.224 1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.340 -0.954 0.242 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.074 -1.110 -0.959 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.653 -3.770 -0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.199 -2.993 -0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.831 -2.753 -2.603 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.106 -2.507 -2.412 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.111 -5.218 -1.616 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.213 -4.853 -3.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.988 -5.727 -2.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.985 -4.860 -3.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.714 -4.052 -2.082 1.00 0.00 H new ATOM 275 N VAL A 14 -5.475 -2.439 -0.131 1.00 0.00 N ATOM 276 CA VAL A 14 -4.427 -3.383 -0.604 1.00 0.00 C ATOM 277 C VAL A 14 -3.488 -3.691 0.557 1.00 0.00 C ATOM 278 O VAL A 14 -2.962 -4.780 0.677 1.00 0.00 O ATOM 279 CB VAL A 14 -3.638 -2.750 -1.751 1.00 0.00 C ATOM 280 CG1 VAL A 14 -4.564 -2.525 -2.948 1.00 0.00 C ATOM 281 CG2 VAL A 14 -3.064 -1.408 -1.293 1.00 0.00 C ATOM 0 H VAL A 14 -5.313 -1.459 -0.363 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.891 -4.302 -0.962 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.825 -3.415 -2.042 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.000 -2.074 -3.764 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.975 -3.480 -3.275 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.378 -1.860 -2.658 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.501 -0.955 -2.109 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.878 -0.744 -1.002 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.403 -1.567 -0.441 1.00 0.00 H new ATOM 291 N PHE A 15 -3.280 -2.736 1.417 1.00 0.00 N ATOM 292 CA PHE A 15 -2.381 -2.962 2.581 1.00 0.00 C ATOM 293 C PHE A 15 -2.984 -4.037 3.479 1.00 0.00 C ATOM 294 O PHE A 15 -2.287 -4.853 4.049 1.00 0.00 O ATOM 295 CB PHE A 15 -2.226 -1.659 3.370 1.00 0.00 C ATOM 296 CG PHE A 15 -0.765 -1.281 3.436 1.00 0.00 C ATOM 297 CD1 PHE A 15 0.055 -1.458 2.314 1.00 0.00 C ATOM 298 CD2 PHE A 15 -0.231 -0.755 4.617 1.00 0.00 C ATOM 299 CE1 PHE A 15 1.409 -1.110 2.376 1.00 0.00 C ATOM 300 CE2 PHE A 15 1.124 -0.406 4.679 1.00 0.00 C ATOM 301 CZ PHE A 15 1.944 -0.584 3.559 1.00 0.00 C ATOM 0 H PHE A 15 -3.695 -1.806 1.364 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.402 -3.287 2.230 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.798 -0.863 2.893 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.627 -1.781 4.376 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.358 -1.863 1.402 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.864 -0.618 5.481 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.042 -1.247 1.512 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.536 0.000 5.591 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.989 -0.316 3.607 1.00 0.00 H new ATOM 311 N LYS A 16 -4.278 -4.046 3.603 1.00 0.00 N ATOM 312 CA LYS A 16 -4.940 -5.071 4.456 1.00 0.00 C ATOM 313 C LYS A 16 -4.769 -6.443 3.808 1.00 0.00 C ATOM 314 O LYS A 16 -4.750 -7.461 4.473 1.00 0.00 O ATOM 315 CB LYS A 16 -6.429 -4.745 4.589 1.00 0.00 C ATOM 316 CG LYS A 16 -6.859 -4.909 6.049 1.00 0.00 C ATOM 317 CD LYS A 16 -7.966 -3.904 6.373 1.00 0.00 C ATOM 318 CE LYS A 16 -8.408 -4.082 7.826 1.00 0.00 C ATOM 319 NZ LYS A 16 -9.888 -3.927 7.918 1.00 0.00 N ATOM 0 H LYS A 16 -4.910 -3.386 3.150 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.487 -5.074 5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.620 -3.725 4.255 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.015 -5.405 3.950 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.214 -5.925 6.222 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.006 -4.752 6.710 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.607 -2.887 6.213 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.813 -4.052 5.703 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.111 -5.066 8.190 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.914 -3.346 8.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.189 -4.048 8.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.159 -2.979 7.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.350 -4.646 7.325 1.00 0.00 H new ATOM 333 N LYS A 17 -4.638 -6.474 2.513 1.00 0.00 N ATOM 334 CA LYS A 17 -4.460 -7.774 1.810 1.00 0.00 C ATOM 335 C LYS A 17 -3.074 -8.330 2.134 1.00 0.00 C ATOM 336 O LYS A 17 -2.883 -9.523 2.265 1.00 0.00 O ATOM 337 CB LYS A 17 -4.592 -7.563 0.299 1.00 0.00 C ATOM 338 CG LYS A 17 -4.088 -8.804 -0.442 1.00 0.00 C ATOM 339 CD LYS A 17 -5.150 -9.273 -1.439 1.00 0.00 C ATOM 340 CE LYS A 17 -6.365 -9.806 -0.678 1.00 0.00 C ATOM 341 NZ LYS A 17 -7.585 -9.652 -1.521 1.00 0.00 N ATOM 0 H LYS A 17 -4.646 -5.652 1.908 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.224 -8.479 2.139 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.633 -7.370 0.039 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.019 -6.687 -0.007 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.159 -8.576 -0.965 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.866 -9.600 0.269 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.446 -8.447 -2.086 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.741 -10.051 -2.083 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.216 -10.855 -0.423 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.487 -9.264 0.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.412 -10.014 -1.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.729 -8.646 -1.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.467 -10.188 -2.404 1.00 0.00 H new ATOM 355 N ILE A 18 -2.110 -7.468 2.267 1.00 0.00 N ATOM 356 CA ILE A 18 -0.730 -7.931 2.587 1.00 0.00 C ATOM 357 C ILE A 18 -0.704 -8.504 3.995 1.00 0.00 C ATOM 358 O ILE A 18 -0.042 -9.484 4.264 1.00 0.00 O ATOM 359 CB ILE A 18 0.243 -6.754 2.492 1.00 0.00 C ATOM 360 CG1 ILE A 18 0.424 -6.362 1.025 1.00 0.00 C ATOM 361 CG2 ILE A 18 1.593 -7.162 3.084 1.00 0.00 C ATOM 362 CD1 ILE A 18 1.474 -5.254 0.916 1.00 0.00 C ATOM 0 H ILE A 18 -2.216 -6.458 2.168 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.431 -8.701 1.876 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.155 -5.905 3.048 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.734 -7.229 0.442 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.524 -6.021 0.610 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.288 -6.325 3.017 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.462 -7.442 4.129 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.993 -8.010 2.528 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.602 -4.976 -0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.146 -4.384 1.485 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.423 -5.612 1.315 1.00 0.00 H new ATOM 374 N GLU A 19 -1.423 -7.909 4.892 1.00 0.00 N ATOM 375 CA GLU A 19 -1.443 -8.435 6.281 1.00 0.00 C ATOM 376 C GLU A 19 -1.748 -9.928 6.226 1.00 0.00 C ATOM 377 O GLU A 19 -1.165 -10.723 6.936 1.00 0.00 O ATOM 378 CB GLU A 19 -2.523 -7.714 7.090 1.00 0.00 C ATOM 379 CG GLU A 19 -2.497 -8.213 8.537 1.00 0.00 C ATOM 380 CD GLU A 19 -1.598 -7.302 9.374 1.00 0.00 C ATOM 381 OE1 GLU A 19 -0.877 -6.512 8.788 1.00 0.00 O ATOM 382 OE2 GLU A 19 -1.647 -7.408 10.589 1.00 0.00 O ATOM 0 H GLU A 19 -1.998 -7.083 4.728 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.478 -8.269 6.759 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.355 -6.637 7.063 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.504 -7.895 6.650 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.507 -8.223 8.948 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.128 -9.238 8.573 1.00 0.00 H new ATOM 389 N LYS A 20 -2.649 -10.309 5.371 1.00 0.00 N ATOM 390 CA LYS A 20 -2.998 -11.750 5.244 1.00 0.00 C ATOM 391 C LYS A 20 -1.848 -12.481 4.559 1.00 0.00 C ATOM 392 O LYS A 20 -1.665 -13.671 4.722 1.00 0.00 O ATOM 393 CB LYS A 20 -4.271 -11.898 4.410 1.00 0.00 C ATOM 394 CG LYS A 20 -5.118 -13.041 4.972 1.00 0.00 C ATOM 395 CD LYS A 20 -6.600 -12.679 4.869 1.00 0.00 C ATOM 396 CE LYS A 20 -7.088 -12.136 6.214 1.00 0.00 C ATOM 397 NZ LYS A 20 -8.241 -12.952 6.689 1.00 0.00 N ATOM 0 H LYS A 20 -3.162 -9.683 4.751 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.168 -12.177 6.233 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.839 -10.968 4.426 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.016 -12.098 3.369 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.919 -13.960 4.421 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.850 -13.228 6.012 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.750 -11.933 4.088 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.181 -13.557 4.587 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.281 -12.167 6.946 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.385 -11.092 6.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.574 -12.584 7.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.013 -12.901 5.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.943 -13.942 6.802 1.00 0.00 H new ATOM 411 N ALA A 21 -1.063 -11.770 3.802 1.00 0.00 N ATOM 412 CA ALA A 21 0.089 -12.411 3.112 1.00 0.00 C ATOM 413 C ALA A 21 1.353 -12.187 3.943 1.00 0.00 C ATOM 414 O ALA A 21 2.401 -12.733 3.660 1.00 0.00 O ATOM 415 CB ALA A 21 0.269 -11.786 1.726 1.00 0.00 C ATOM 0 H ALA A 21 -1.169 -10.770 3.631 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.095 -13.480 3.002 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.113 -12.256 1.222 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.636 -11.938 1.138 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.458 -10.718 1.830 1.00 0.00 H new