USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 237 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00733) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ARG A 2 -10.613 -3.626 14.678 1.00 64.02 N ATOM 24 CA ARG A 2 -11.144 -2.614 13.773 1.00 22.12 C ATOM 25 C ARG A 2 -10.070 -2.139 12.798 1.00 51.42 C ATOM 26 O ARG A 2 -10.374 -1.700 11.689 1.00 13.41 O ATOM 27 CB ARG A 2 -11.689 -1.425 14.567 1.00 65.14 C ATOM 28 CG ARG A 2 -12.510 -0.458 13.729 1.00 73.02 C ATOM 29 CD ARG A 2 -13.949 -0.929 13.588 1.00 41.43 C ATOM 30 NE ARG A 2 -14.847 -0.224 14.500 1.00 54.34 N ATOM 31 CZ ARG A 2 -15.323 0.995 14.267 1.00 72.54 C ATOM 32 NH1 ARG A 2 -14.988 1.640 13.158 1.00 22.02 N ATOM 33 NH2 ARG A 2 -16.135 1.569 15.144 1.00 32.14 N ATOM 0 HA ARG A 2 -11.956 -3.064 13.201 1.00 22.12 H new ATOM 0 HB2 ARG A 2 -12.305 -1.797 15.385 1.00 65.14 H new ATOM 0 HB3 ARG A 2 -10.855 -0.886 15.016 1.00 65.14 H new ATOM 0 HG2 ARG A 2 -12.492 0.530 14.189 1.00 73.02 H new ATOM 0 HG3 ARG A 2 -12.060 -0.358 12.741 1.00 73.02 H new ATOM 0 HD2 ARG A 2 -14.282 -0.776 12.561 1.00 41.43 H new ATOM 0 HD3 ARG A 2 -14.001 -2.000 13.784 1.00 41.43 H new ATOM 0 HE ARG A 2 -15.124 -0.693 15.363 1.00 54.34 H new ATOM 0 HH11 ARG A 2 -14.364 1.201 12.481 1.00 22.02 H new ATOM 0 HH12 ARG A 2 -15.355 2.575 12.981 1.00 22.02 H new ATOM 0 HH21 ARG A 2 -16.395 1.075 15.998 1.00 32.14 H new ATOM 0 HH22 ARG A 2 -16.500 2.504 14.965 1.00 32.14 H new ATOM 47 N PHE A 3 -8.813 -2.231 13.220 1.00 40.41 N ATOM 48 CA PHE A 3 -7.695 -1.810 12.384 1.00 4.23 C ATOM 49 C PHE A 3 -7.613 -2.655 11.118 1.00 44.44 C ATOM 50 O PHE A 3 -7.082 -2.217 10.097 1.00 0.43 O ATOM 51 CB PHE A 3 -6.382 -1.910 13.164 1.00 21.44 C ATOM 52 CG PHE A 3 -5.913 -3.323 13.369 1.00 54.20 C ATOM 53 CD1 PHE A 3 -5.115 -3.946 12.423 1.00 13.45 C ATOM 54 CD2 PHE A 3 -6.272 -4.028 14.506 1.00 5.13 C ATOM 55 CE1 PHE A 3 -4.682 -5.245 12.608 1.00 71.12 C ATOM 56 CE2 PHE A 3 -5.842 -5.328 14.697 1.00 3.22 C ATOM 57 CZ PHE A 3 -5.047 -5.937 13.746 1.00 23.25 C ATOM 0 H PHE A 3 -8.543 -2.593 14.135 1.00 40.41 H new ATOM 0 HA PHE A 3 -7.861 -0.772 12.096 1.00 4.23 H new ATOM 0 HB2 PHE A 3 -5.610 -1.353 12.633 1.00 21.44 H new ATOM 0 HB3 PHE A 3 -6.509 -1.433 14.136 1.00 21.44 H new ATOM 0 HD1 PHE A 3 -4.828 -3.410 11.530 1.00 13.45 H new ATOM 0 HD2 PHE A 3 -6.895 -3.557 15.252 1.00 5.13 H new ATOM 0 HE1 PHE A 3 -4.059 -5.719 11.864 1.00 71.12 H new ATOM 0 HE2 PHE A 3 -6.127 -5.867 15.589 1.00 3.22 H new ATOM 0 HZ PHE A 3 -4.711 -6.953 13.892 1.00 23.25 H new ATOM 67 N LYS A 4 -8.142 -3.872 11.190 1.00 23.12 N ATOM 68 CA LYS A 4 -8.131 -4.781 10.051 1.00 44.53 C ATOM 69 C LYS A 4 -8.699 -4.103 8.808 1.00 34.03 C ATOM 70 O LYS A 4 -8.210 -4.309 7.697 1.00 14.45 O ATOM 71 CB LYS A 4 -8.937 -6.043 10.370 1.00 3.44 C ATOM 72 CG LYS A 4 -8.213 -7.331 10.022 1.00 62.21 C ATOM 73 CD LYS A 4 -8.129 -8.265 11.217 1.00 20.05 C ATOM 74 CE LYS A 4 -7.968 -9.714 10.784 1.00 41.12 C ATOM 75 NZ LYS A 4 -6.646 -9.958 10.145 1.00 52.21 N ATOM 0 H LYS A 4 -8.584 -4.252 12.027 1.00 23.12 H new ATOM 0 HA LYS A 4 -7.096 -5.059 9.851 1.00 44.53 H new ATOM 0 HB2 LYS A 4 -9.181 -6.049 11.432 1.00 3.44 H new ATOM 0 HB3 LYS A 4 -9.881 -6.008 9.826 1.00 3.44 H new ATOM 0 HG2 LYS A 4 -8.732 -7.831 9.204 1.00 62.21 H new ATOM 0 HG3 LYS A 4 -7.208 -7.100 9.668 1.00 62.21 H new ATOM 0 HD2 LYS A 4 -7.287 -7.977 11.846 1.00 20.05 H new ATOM 0 HD3 LYS A 4 -9.029 -8.163 11.823 1.00 20.05 H new ATOM 0 HE2 LYS A 4 -8.079 -10.366 11.650 1.00 41.12 H new ATOM 0 HE3 LYS A 4 -8.763 -9.975 10.085 1.00 41.12 H new ATOM 0 HZ1 LYS A 4 -6.575 -10.957 9.864 1.00 52.21 H new ATOM 0 HZ2 LYS A 4 -6.550 -9.354 9.304 1.00 52.21 H new ATOM 0 HZ3 LYS A 4 -5.887 -9.734 10.820 1.00 52.21 H new ATOM 89 N LYS A 5 -9.734 -3.292 9.003 1.00 60.24 N ATOM 90 CA LYS A 5 -10.368 -2.581 7.899 1.00 72.33 C ATOM 91 C LYS A 5 -9.430 -1.526 7.322 1.00 62.11 C ATOM 92 O LYS A 5 -9.463 -1.240 6.125 1.00 71.25 O ATOM 93 CB LYS A 5 -11.668 -1.923 8.369 1.00 63.44 C ATOM 94 CG LYS A 5 -12.834 -2.889 8.477 1.00 13.45 C ATOM 95 CD LYS A 5 -12.899 -3.534 9.851 1.00 63.12 C ATOM 96 CE LYS A 5 -14.256 -4.171 10.106 1.00 43.55 C ATOM 97 NZ LYS A 5 -14.405 -4.613 11.519 1.00 75.21 N ATOM 0 H LYS A 5 -10.151 -3.111 9.916 1.00 60.24 H new ATOM 0 HA LYS A 5 -10.597 -3.304 7.116 1.00 72.33 H new ATOM 0 HB2 LYS A 5 -11.500 -1.459 9.341 1.00 63.44 H new ATOM 0 HB3 LYS A 5 -11.932 -1.124 7.676 1.00 63.44 H new ATOM 0 HG2 LYS A 5 -13.766 -2.359 8.278 1.00 13.45 H new ATOM 0 HG3 LYS A 5 -12.738 -3.663 7.715 1.00 13.45 H new ATOM 0 HD2 LYS A 5 -12.119 -4.291 9.936 1.00 63.12 H new ATOM 0 HD3 LYS A 5 -12.699 -2.784 10.616 1.00 63.12 H new ATOM 0 HE2 LYS A 5 -15.043 -3.457 9.864 1.00 43.55 H new ATOM 0 HE3 LYS A 5 -14.386 -5.026 9.443 1.00 43.55 H new ATOM 0 HZ1 LYS A 5 -15.343 -5.042 11.652 1.00 75.21 H new ATOM 0 HZ2 LYS A 5 -13.670 -5.313 11.743 1.00 75.21 H new ATOM 0 HZ3 LYS A 5 -14.306 -3.793 12.151 1.00 75.21 H new ATOM 111 N PHE A 6 -8.594 -0.952 8.180 1.00 50.11 N ATOM 112 CA PHE A 6 -7.646 0.072 7.755 1.00 61.15 C ATOM 113 C PHE A 6 -6.559 -0.528 6.868 1.00 40.34 C ATOM 114 O PHE A 6 -6.138 0.082 5.884 1.00 51.12 O ATOM 115 CB PHE A 6 -7.012 0.747 8.972 1.00 62.35 C ATOM 116 CG PHE A 6 -5.890 1.683 8.622 1.00 63.21 C ATOM 117 CD1 PHE A 6 -6.054 2.642 7.635 1.00 25.44 C ATOM 118 CD2 PHE A 6 -4.672 1.603 9.279 1.00 53.43 C ATOM 119 CE1 PHE A 6 -5.024 3.506 7.311 1.00 21.31 C ATOM 120 CE2 PHE A 6 -3.639 2.464 8.959 1.00 33.40 C ATOM 121 CZ PHE A 6 -3.815 3.415 7.973 1.00 41.11 C ATOM 0 H PHE A 6 -8.553 -1.178 9.174 1.00 50.11 H new ATOM 0 HA PHE A 6 -8.191 0.819 7.177 1.00 61.15 H new ATOM 0 HB2 PHE A 6 -7.781 1.300 9.512 1.00 62.35 H new ATOM 0 HB3 PHE A 6 -6.636 -0.021 9.649 1.00 62.35 H new ATOM 0 HD1 PHE A 6 -6.997 2.715 7.113 1.00 25.44 H new ATOM 0 HD2 PHE A 6 -4.529 0.860 10.049 1.00 53.43 H new ATOM 0 HE1 PHE A 6 -5.165 4.251 6.542 1.00 21.31 H new ATOM 0 HE2 PHE A 6 -2.695 2.393 9.479 1.00 33.40 H new ATOM 0 HZ PHE A 6 -3.008 4.087 7.720 1.00 41.11 H new ATOM 131 N PHE A 7 -6.110 -1.727 7.221 1.00 31.53 N ATOM 132 CA PHE A 7 -5.071 -2.410 6.459 1.00 11.13 C ATOM 133 C PHE A 7 -5.435 -2.472 4.979 1.00 31.30 C ATOM 134 O PHE A 7 -4.636 -2.111 4.115 1.00 3.15 O ATOM 135 CB PHE A 7 -4.855 -3.824 7.004 1.00 42.11 C ATOM 136 CG PHE A 7 -3.801 -4.596 6.264 1.00 72.11 C ATOM 137 CD1 PHE A 7 -2.499 -4.127 6.195 1.00 71.11 C ATOM 138 CD2 PHE A 7 -4.112 -5.792 5.636 1.00 30.54 C ATOM 139 CE1 PHE A 7 -1.527 -4.836 5.515 1.00 2.25 C ATOM 140 CE2 PHE A 7 -3.144 -6.505 4.956 1.00 61.13 C ATOM 141 CZ PHE A 7 -1.850 -6.026 4.894 1.00 50.30 C ATOM 0 H PHE A 7 -6.449 -2.247 8.030 1.00 31.53 H new ATOM 0 HA PHE A 7 -4.146 -1.843 6.564 1.00 11.13 H new ATOM 0 HB2 PHE A 7 -4.577 -3.761 8.056 1.00 42.11 H new ATOM 0 HB3 PHE A 7 -5.796 -4.371 6.956 1.00 42.11 H new ATOM 0 HD1 PHE A 7 -2.241 -3.196 6.678 1.00 71.11 H new ATOM 0 HD2 PHE A 7 -5.123 -6.171 5.679 1.00 30.54 H new ATOM 0 HE1 PHE A 7 -0.516 -4.460 5.469 1.00 2.25 H new ATOM 0 HE2 PHE A 7 -3.399 -7.437 4.473 1.00 61.13 H new ATOM 0 HZ PHE A 7 -1.092 -6.581 4.361 1.00 50.30 H new ATOM 151 N LYS A 8 -6.647 -2.935 4.693 1.00 71.51 N ATOM 152 CA LYS A 8 -7.120 -3.046 3.318 1.00 34.23 C ATOM 153 C LYS A 8 -7.145 -1.680 2.640 1.00 21.11 C ATOM 154 O LYS A 8 -7.026 -1.580 1.418 1.00 23.14 O ATOM 155 CB LYS A 8 -8.518 -3.669 3.287 1.00 40.20 C ATOM 156 CG LYS A 8 -8.628 -4.956 4.086 1.00 1.23 C ATOM 157 CD LYS A 8 -7.655 -6.009 3.584 1.00 21.43 C ATOM 158 CE LYS A 8 -8.043 -7.399 4.065 1.00 60.35 C ATOM 159 NZ LYS A 8 -7.654 -8.452 3.086 1.00 71.35 N ATOM 0 H LYS A 8 -7.320 -3.240 5.396 1.00 71.51 H new ATOM 0 HA LYS A 8 -6.430 -3.690 2.773 1.00 34.23 H new ATOM 0 HB2 LYS A 8 -9.237 -2.948 3.675 1.00 40.20 H new ATOM 0 HB3 LYS A 8 -8.795 -3.869 2.252 1.00 40.20 H new ATOM 0 HG2 LYS A 8 -8.432 -4.750 5.138 1.00 1.23 H new ATOM 0 HG3 LYS A 8 -9.646 -5.340 4.021 1.00 1.23 H new ATOM 0 HD2 LYS A 8 -7.630 -5.993 2.494 1.00 21.43 H new ATOM 0 HD3 LYS A 8 -6.649 -5.771 3.929 1.00 21.43 H new ATOM 0 HE2 LYS A 8 -7.564 -7.599 5.023 1.00 60.35 H new ATOM 0 HE3 LYS A 8 -9.119 -7.438 4.233 1.00 60.35 H new ATOM 0 HZ1 LYS A 8 -7.935 -9.385 3.450 1.00 71.35 H new ATOM 0 HZ2 LYS A 8 -8.131 -8.276 2.179 1.00 71.35 H new ATOM 0 HZ3 LYS A 8 -6.624 -8.431 2.945 1.00 71.35 H new ATOM 173 N LYS A 9 -7.299 -0.630 3.439 1.00 34.45 N ATOM 174 CA LYS A 9 -7.337 0.730 2.918 1.00 11.53 C ATOM 175 C LYS A 9 -5.928 1.251 2.652 1.00 41.31 C ATOM 176 O LYS A 9 -5.721 2.088 1.774 1.00 64.13 O ATOM 177 CB LYS A 9 -8.057 1.656 3.900 1.00 34.35 C ATOM 178 CG LYS A 9 -8.341 3.039 3.339 1.00 71.13 C ATOM 179 CD LYS A 9 -7.312 4.053 3.808 1.00 23.22 C ATOM 180 CE LYS A 9 -7.814 4.843 5.006 1.00 12.54 C ATOM 181 NZ LYS A 9 -7.209 6.203 5.068 1.00 71.34 N ATOM 0 H LYS A 9 -7.400 -0.696 4.452 1.00 34.45 H new ATOM 0 HA LYS A 9 -7.884 0.715 1.975 1.00 11.53 H new ATOM 0 HB2 LYS A 9 -8.998 1.194 4.198 1.00 34.35 H new ATOM 0 HB3 LYS A 9 -7.452 1.756 4.801 1.00 34.35 H new ATOM 0 HG2 LYS A 9 -8.342 2.998 2.250 1.00 71.13 H new ATOM 0 HG3 LYS A 9 -9.336 3.360 3.647 1.00 71.13 H new ATOM 0 HD2 LYS A 9 -6.387 3.539 4.071 1.00 23.22 H new ATOM 0 HD3 LYS A 9 -7.076 4.737 2.993 1.00 23.22 H new ATOM 0 HE2 LYS A 9 -8.899 4.931 4.954 1.00 12.54 H new ATOM 0 HE3 LYS A 9 -7.581 4.300 5.922 1.00 12.54 H new ATOM 0 HZ1 LYS A 9 -7.577 6.709 5.899 1.00 71.34 H new ATOM 0 HZ2 LYS A 9 -6.175 6.120 5.143 1.00 71.34 H new ATOM 0 HZ3 LYS A 9 -7.452 6.731 4.205 1.00 71.34 H new ATOM 195 N VAL A 10 -4.963 0.748 3.415 1.00 32.02 N ATOM 196 CA VAL A 10 -3.573 1.160 3.260 1.00 21.04 C ATOM 197 C VAL A 10 -2.968 0.584 1.985 1.00 73.22 C ATOM 198 O VAL A 10 -2.105 1.201 1.360 1.00 52.53 O ATOM 199 CB VAL A 10 -2.720 0.720 4.464 1.00 5.24 C ATOM 200 CG1 VAL A 10 -1.337 1.351 4.397 1.00 23.33 C ATOM 201 CG2 VAL A 10 -3.415 1.079 5.769 1.00 40.41 C ATOM 0 H VAL A 10 -5.118 0.055 4.147 1.00 32.02 H new ATOM 0 HA VAL A 10 -3.570 2.248 3.200 1.00 21.04 H new ATOM 0 HB VAL A 10 -2.602 -0.363 4.427 1.00 5.24 H new ATOM 0 HG11 VAL A 10 -0.748 1.029 5.256 1.00 23.33 H new ATOM 0 HG12 VAL A 10 -0.839 1.040 3.478 1.00 23.33 H new ATOM 0 HG13 VAL A 10 -1.432 2.437 4.409 1.00 23.33 H new ATOM 0 HG21 VAL A 10 -2.798 0.761 6.609 1.00 40.41 H new ATOM 0 HG22 VAL A 10 -3.565 2.158 5.817 1.00 40.41 H new ATOM 0 HG23 VAL A 10 -4.381 0.576 5.817 1.00 40.41 H new ATOM 211 N LYS A 11 -3.427 -0.604 1.603 1.00 24.10 N ATOM 212 CA LYS A 11 -2.933 -1.265 0.402 1.00 40.32 C ATOM 213 C LYS A 11 -3.001 -0.328 -0.801 1.00 63.15 C ATOM 214 O LYS A 11 -2.179 -0.414 -1.715 1.00 33.41 O ATOM 215 CB LYS A 11 -3.744 -2.532 0.121 1.00 21.22 C ATOM 216 CG LYS A 11 -3.652 -3.569 1.226 1.00 33.40 C ATOM 217 CD LYS A 11 -4.658 -4.690 1.024 1.00 15.00 C ATOM 218 CE LYS A 11 -4.275 -5.577 -0.149 1.00 54.55 C ATOM 219 NZ LYS A 11 -5.440 -6.354 -0.661 1.00 24.23 N ATOM 0 H LYS A 11 -4.141 -1.128 2.109 1.00 24.10 H new ATOM 0 HA LYS A 11 -1.891 -1.538 0.570 1.00 40.32 H new ATOM 0 HB2 LYS A 11 -4.789 -2.260 -0.024 1.00 21.22 H new ATOM 0 HB3 LYS A 11 -3.398 -2.976 -0.812 1.00 21.22 H new ATOM 0 HG2 LYS A 11 -2.644 -3.984 1.254 1.00 33.40 H new ATOM 0 HG3 LYS A 11 -3.827 -3.091 2.190 1.00 33.40 H new ATOM 0 HD2 LYS A 11 -4.721 -5.291 1.931 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -5.647 -4.266 0.853 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -3.868 -4.962 -0.952 1.00 54.55 H new ATOM 0 HE3 LYS A 11 -3.487 -6.264 0.158 1.00 54.55 H new ATOM 0 HZ1 LYS A 11 -5.138 -6.947 -1.460 1.00 24.23 H new ATOM 0 HZ2 LYS A 11 -5.813 -6.960 0.097 1.00 24.23 H new ATOM 0 HZ3 LYS A 11 -6.183 -5.698 -0.977 1.00 24.23 H new ATOM 233 N LYS A 12 -3.983 0.566 -0.795 1.00 31.11 N ATOM 234 CA LYS A 12 -4.157 1.520 -1.883 1.00 34.15 C ATOM 235 C LYS A 12 -3.037 2.556 -1.882 1.00 53.35 C ATOM 236 O LYS A 12 -2.407 2.803 -2.910 1.00 2.42 O ATOM 237 CB LYS A 12 -5.513 2.219 -1.764 1.00 75.11 C ATOM 238 CG LYS A 12 -6.691 1.325 -2.112 1.00 41.00 C ATOM 239 CD LYS A 12 -6.900 1.239 -3.615 1.00 23.21 C ATOM 240 CE LYS A 12 -8.365 1.026 -3.963 1.00 53.11 C ATOM 241 NZ LYS A 12 -8.993 2.264 -4.503 1.00 14.10 N ATOM 0 H LYS A 12 -4.672 0.650 -0.047 1.00 31.11 H new ATOM 0 HA LYS A 12 -4.120 0.971 -2.824 1.00 34.15 H new ATOM 0 HB2 LYS A 12 -5.635 2.586 -0.745 1.00 75.11 H new ATOM 0 HB3 LYS A 12 -5.522 3.090 -2.420 1.00 75.11 H new ATOM 0 HG2 LYS A 12 -6.523 0.326 -1.709 1.00 41.00 H new ATOM 0 HG3 LYS A 12 -7.594 1.711 -1.639 1.00 41.00 H new ATOM 0 HD2 LYS A 12 -6.543 2.155 -4.086 1.00 23.21 H new ATOM 0 HD3 LYS A 12 -6.306 0.420 -4.020 1.00 23.21 H new ATOM 0 HE2 LYS A 12 -8.451 0.225 -4.697 1.00 53.11 H new ATOM 0 HE3 LYS A 12 -8.906 0.702 -3.074 1.00 53.11 H new ATOM 0 HZ1 LYS A 12 -9.991 2.077 -4.728 1.00 14.10 H new ATOM 0 HZ2 LYS A 12 -8.934 3.021 -3.793 1.00 14.10 H new ATOM 0 HZ3 LYS A 12 -8.493 2.559 -5.366 1.00 14.10 H new ATOM 255 N SER A 13 -2.795 3.158 -0.722 1.00 12.02 N ATOM 256 CA SER A 13 -1.753 4.170 -0.589 1.00 74.53 C ATOM 257 C SER A 13 -0.368 3.545 -0.732 1.00 35.32 C ATOM 258 O SER A 13 0.433 3.967 -1.565 1.00 12.22 O ATOM 259 CB SER A 13 -1.869 4.876 0.763 1.00 1.43 C ATOM 260 OG SER A 13 -0.597 5.281 1.238 1.00 65.11 O ATOM 0 H SER A 13 -3.306 2.963 0.139 1.00 12.02 H new ATOM 0 HA SER A 13 -1.887 4.902 -1.386 1.00 74.53 H new ATOM 0 HB2 SER A 13 -2.519 5.746 0.668 1.00 1.43 H new ATOM 0 HB3 SER A 13 -2.335 4.208 1.487 1.00 1.43 H new ATOM 0 HG SER A 13 -0.699 5.731 2.103 1.00 65.11 H new ATOM 266 N VAL A 14 -0.095 2.534 0.088 1.00 41.12 N ATOM 267 CA VAL A 14 1.192 1.849 0.052 1.00 21.42 C ATOM 268 C VAL A 14 1.510 1.350 -1.352 1.00 63.32 C ATOM 269 O VAL A 14 2.673 1.293 -1.754 1.00 73.31 O ATOM 270 CB VAL A 14 1.220 0.658 1.028 1.00 50.05 C ATOM 271 CG1 VAL A 14 2.445 -0.209 0.777 1.00 34.14 C ATOM 272 CG2 VAL A 14 1.190 1.148 2.468 1.00 53.22 C ATOM 0 H VAL A 14 -0.747 2.172 0.784 1.00 41.12 H new ATOM 0 HA VAL A 14 1.946 2.575 0.355 1.00 21.42 H new ATOM 0 HB VAL A 14 0.332 0.050 0.857 1.00 50.05 H new ATOM 0 HG11 VAL A 14 2.448 -1.046 1.476 1.00 34.14 H new ATOM 0 HG12 VAL A 14 2.419 -0.589 -0.244 1.00 34.14 H new ATOM 0 HG13 VAL A 14 3.347 0.386 0.919 1.00 34.14 H new ATOM 0 HG21 VAL A 14 1.210 0.293 3.144 1.00 53.22 H new ATOM 0 HG22 VAL A 14 2.058 1.780 2.656 1.00 53.22 H new ATOM 0 HG23 VAL A 14 0.280 1.723 2.638 1.00 53.22 H new ATOM 282 N LYS A 15 0.471 0.989 -2.096 1.00 73.20 N ATOM 283 CA LYS A 15 0.638 0.496 -3.458 1.00 75.44 C ATOM 284 C LYS A 15 1.497 1.449 -4.281 1.00 60.23 C ATOM 285 O LYS A 15 2.333 1.019 -5.076 1.00 75.04 O ATOM 286 CB LYS A 15 -0.726 0.315 -4.127 1.00 53.44 C ATOM 287 CG LYS A 15 -1.126 -1.139 -4.312 1.00 74.02 C ATOM 288 CD LYS A 15 -2.520 -1.264 -4.903 1.00 1.44 C ATOM 289 CE LYS A 15 -2.470 -1.553 -6.395 1.00 63.41 C ATOM 290 NZ LYS A 15 -2.626 -3.006 -6.683 1.00 63.20 N ATOM 0 H LYS A 15 -0.497 1.029 -1.778 1.00 73.20 H new ATOM 0 HA LYS A 15 1.143 -0.469 -3.409 1.00 75.44 H new ATOM 0 HB2 LYS A 15 -1.485 0.818 -3.528 1.00 53.44 H new ATOM 0 HB3 LYS A 15 -0.712 0.806 -5.100 1.00 53.44 H new ATOM 0 HG2 LYS A 15 -0.407 -1.635 -4.965 1.00 74.02 H new ATOM 0 HG3 LYS A 15 -1.090 -1.652 -3.351 1.00 74.02 H new ATOM 0 HD2 LYS A 15 -3.061 -2.062 -4.395 1.00 1.44 H new ATOM 0 HD3 LYS A 15 -3.074 -0.342 -4.729 1.00 1.44 H new ATOM 0 HE2 LYS A 15 -3.259 -0.996 -6.900 1.00 63.41 H new ATOM 0 HE3 LYS A 15 -1.522 -1.202 -6.802 1.00 63.41 H new ATOM 0 HZ1 LYS A 15 -2.587 -3.162 -7.710 1.00 63.20 H new ATOM 0 HZ2 LYS A 15 -1.859 -3.536 -6.222 1.00 63.20 H new ATOM 0 HZ3 LYS A 15 -3.542 -3.336 -6.318 1.00 63.20 H new ATOM 304 N LYS A 16 1.288 2.747 -4.083 1.00 62.15 N ATOM 305 CA LYS A 16 2.046 3.762 -4.805 1.00 21.12 C ATOM 306 C LYS A 16 3.516 3.736 -4.397 1.00 4.33 C ATOM 307 O LYS A 16 4.401 3.999 -5.212 1.00 13.22 O ATOM 308 CB LYS A 16 1.457 5.150 -4.541 1.00 52.12 C ATOM 309 CG LYS A 16 0.246 5.469 -5.399 1.00 54.31 C ATOM 310 CD LYS A 16 -0.575 6.603 -4.807 1.00 24.23 C ATOM 311 CE LYS A 16 -0.160 7.949 -5.380 1.00 25.31 C ATOM 312 NZ LYS A 16 -0.677 9.082 -4.564 1.00 23.31 N ATOM 0 H LYS A 16 0.600 3.120 -3.429 1.00 62.15 H new ATOM 0 HA LYS A 16 1.979 3.541 -5.870 1.00 21.12 H new ATOM 0 HB2 LYS A 16 1.177 5.223 -3.490 1.00 52.12 H new ATOM 0 HB3 LYS A 16 2.226 5.902 -4.719 1.00 52.12 H new ATOM 0 HG2 LYS A 16 0.572 5.740 -6.403 1.00 54.31 H new ATOM 0 HG3 LYS A 16 -0.377 4.580 -5.496 1.00 54.31 H new ATOM 0 HD2 LYS A 16 -1.633 6.431 -5.008 1.00 24.23 H new ATOM 0 HD3 LYS A 16 -0.454 6.614 -3.724 1.00 24.23 H new ATOM 0 HE2 LYS A 16 0.928 8.003 -5.429 1.00 25.31 H new ATOM 0 HE3 LYS A 16 -0.530 8.039 -6.401 1.00 25.31 H new ATOM 0 HZ1 LYS A 16 -0.373 9.982 -4.987 1.00 23.31 H new ATOM 0 HZ2 LYS A 16 -1.716 9.045 -4.538 1.00 23.31 H new ATOM 0 HZ3 LYS A 16 -0.304 9.011 -3.596 1.00 23.31 H new ATOM 326 N ARG A 17 3.769 3.417 -3.132 1.00 12.13 N ATOM 327 CA ARG A 17 5.132 3.358 -2.617 1.00 75.23 C ATOM 328 C ARG A 17 5.934 2.271 -3.329 1.00 10.43 C ATOM 329 O ARG A 17 7.103 2.467 -3.663 1.00 2.44 O ATOM 330 CB ARG A 17 5.119 3.091 -1.111 1.00 5.33 C ATOM 331 CG ARG A 17 4.305 4.104 -0.321 1.00 20.53 C ATOM 332 CD ARG A 17 4.960 5.477 -0.333 1.00 64.21 C ATOM 333 NE ARG A 17 4.172 6.465 0.397 1.00 3.14 N ATOM 334 CZ ARG A 17 4.533 7.737 0.534 1.00 53.33 C ATOM 335 NH1 ARG A 17 5.662 8.171 -0.008 1.00 24.12 N ATOM 336 NH2 ARG A 17 3.762 8.577 1.212 1.00 32.31 N ATOM 0 H ARG A 17 3.048 3.195 -2.445 1.00 12.13 H new ATOM 0 HA ARG A 17 5.608 4.321 -2.805 1.00 75.23 H new ATOM 0 HB2 ARG A 17 4.717 2.094 -0.931 1.00 5.33 H new ATOM 0 HB3 ARG A 17 6.144 3.093 -0.741 1.00 5.33 H new ATOM 0 HG2 ARG A 17 3.302 4.174 -0.742 1.00 20.53 H new ATOM 0 HG3 ARG A 17 4.195 3.761 0.708 1.00 20.53 H new ATOM 0 HD2 ARG A 17 5.954 5.408 0.108 1.00 64.21 H new ATOM 0 HD3 ARG A 17 5.091 5.807 -1.363 1.00 64.21 H new ATOM 0 HE ARG A 17 3.297 6.163 0.825 1.00 3.14 H new ATOM 0 HH11 ARG A 17 6.256 7.528 -0.532 1.00 24.12 H new ATOM 0 HH12 ARG A 17 5.937 9.148 0.099 1.00 24.12 H new ATOM 0 HH21 ARG A 17 2.891 8.247 1.629 1.00 32.31 H new ATOM 0 HH22 ARG A 17 4.040 9.553 1.317 1.00 32.31 H new ATOM 350 N LEU A 18 5.299 1.128 -3.558 1.00 31.53 N ATOM 351 CA LEU A 18 5.953 0.010 -4.229 1.00 63.02 C ATOM 352 C LEU A 18 6.425 0.414 -5.622 1.00 64.54 C ATOM 353 O LEU A 18 7.375 -0.159 -6.157 1.00 64.34 O ATOM 354 CB LEU A 18 4.999 -1.182 -4.327 1.00 5.23 C ATOM 355 CG LEU A 18 4.867 -2.040 -3.069 1.00 34.43 C ATOM 356 CD1 LEU A 18 3.420 -2.458 -2.858 1.00 33.42 C ATOM 357 CD2 LEU A 18 5.769 -3.262 -3.159 1.00 14.20 C ATOM 0 H LEU A 18 4.331 0.950 -3.289 1.00 31.53 H new ATOM 0 HA LEU A 18 6.823 -0.278 -3.639 1.00 63.02 H new ATOM 0 HB2 LEU A 18 4.010 -0.809 -4.594 1.00 5.23 H new ATOM 0 HB3 LEU A 18 5.331 -1.821 -5.145 1.00 5.23 H new ATOM 0 HG LEU A 18 5.181 -1.444 -2.212 1.00 34.43 H new ATOM 0 HD11 LEU A 18 3.345 -3.068 -1.958 1.00 33.42 H new ATOM 0 HD12 LEU A 18 2.797 -1.570 -2.747 1.00 33.42 H new ATOM 0 HD13 LEU A 18 3.079 -3.036 -3.717 1.00 33.42 H new ATOM 0 HD21 LEU A 18 5.662 -3.861 -2.255 1.00 14.20 H new ATOM 0 HD22 LEU A 18 5.487 -3.860 -4.026 1.00 14.20 H new ATOM 0 HD23 LEU A 18 6.806 -2.942 -3.261 1.00 14.20 H new ATOM 369 N LYS A 19 5.759 1.404 -6.204 1.00 31.11 N ATOM 370 CA LYS A 19 6.112 1.888 -7.533 1.00 40.31 C ATOM 371 C LYS A 19 7.596 2.229 -7.612 1.00 62.34 C ATOM 372 O LYS A 19 8.214 2.119 -8.672 1.00 32.13 O ATOM 373 CB LYS A 19 5.276 3.120 -7.889 1.00 73.01 C ATOM 374 CG LYS A 19 5.311 3.473 -9.366 1.00 73.41 C ATOM 375 CD LYS A 19 4.020 3.081 -10.063 1.00 52.45 C ATOM 376 CE LYS A 19 3.869 3.795 -11.399 1.00 33.51 C ATOM 377 NZ LYS A 19 3.433 5.207 -11.226 1.00 4.43 N ATOM 0 H LYS A 19 4.970 1.888 -5.776 1.00 31.11 H new ATOM 0 HA LYS A 19 5.901 1.093 -8.249 1.00 40.31 H new ATOM 0 HB2 LYS A 19 4.242 2.946 -7.590 1.00 73.01 H new ATOM 0 HB3 LYS A 19 5.636 3.972 -7.312 1.00 73.01 H new ATOM 0 HG2 LYS A 19 5.477 4.544 -9.481 1.00 73.41 H new ATOM 0 HG3 LYS A 19 6.151 2.967 -9.842 1.00 73.41 H new ATOM 0 HD2 LYS A 19 4.004 2.003 -10.222 1.00 52.45 H new ATOM 0 HD3 LYS A 19 3.172 3.322 -9.422 1.00 52.45 H new ATOM 0 HE2 LYS A 19 4.819 3.771 -11.933 1.00 33.51 H new ATOM 0 HE3 LYS A 19 3.143 3.264 -12.015 1.00 33.51 H new ATOM 0 HZ1 LYS A 19 3.293 5.644 -12.159 1.00 4.43 H new ATOM 0 HZ2 LYS A 19 2.540 5.232 -10.694 1.00 4.43 H new ATOM 0 HZ3 LYS A 19 4.162 5.734 -10.703 1.00 4.43 H new ATOM 391 N LYS A 20 8.165 2.641 -6.484 1.00 70.20 N ATOM 392 CA LYS A 20 9.579 2.995 -6.424 1.00 15.01 C ATOM 393 C LYS A 20 10.449 1.745 -6.336 1.00 4.44 C ATOM 394 O LYS A 20 11.558 1.712 -6.870 1.00 73.33 O ATOM 395 CB LYS A 20 9.847 3.901 -5.221 1.00 10.43 C ATOM 396 CG LYS A 20 9.288 5.305 -5.381 1.00 21.22 C ATOM 397 CD LYS A 20 10.337 6.361 -5.074 1.00 4.32 C ATOM 398 CE LYS A 20 9.713 7.739 -4.922 1.00 11.23 C ATOM 399 NZ LYS A 20 9.756 8.215 -3.512 1.00 52.01 N ATOM 0 H LYS A 20 7.668 2.738 -5.598 1.00 70.20 H new ATOM 0 HA LYS A 20 9.834 3.530 -7.339 1.00 15.01 H new ATOM 0 HB2 LYS A 20 9.414 3.446 -4.330 1.00 10.43 H new ATOM 0 HB3 LYS A 20 10.923 3.964 -5.056 1.00 10.43 H new ATOM 0 HG2 LYS A 20 8.923 5.439 -6.399 1.00 21.22 H new ATOM 0 HG3 LYS A 20 8.434 5.435 -4.717 1.00 21.22 H new ATOM 0 HD2 LYS A 20 10.864 6.096 -4.157 1.00 4.32 H new ATOM 0 HD3 LYS A 20 11.078 6.382 -5.873 1.00 4.32 H new ATOM 0 HE2 LYS A 20 10.239 8.448 -5.561 1.00 11.23 H new ATOM 0 HE3 LYS A 20 8.678 7.709 -5.264 1.00 11.23 H new ATOM 0 HZ1 LYS A 20 9.321 9.158 -3.450 1.00 52.01 H new ATOM 0 HZ2 LYS A 20 9.232 7.552 -2.906 1.00 52.01 H new ATOM 0 HZ3 LYS A 20 10.745 8.268 -3.194 1.00 52.01 H new ATOM 413 N ILE A 21 9.939 0.721 -5.661 1.00 32.43 N ATOM 414 CA ILE A 21 10.669 -0.531 -5.507 1.00 23.25 C ATOM 415 C ILE A 21 10.708 -1.310 -6.817 1.00 21.15 C ATOM 416 O ILE A 21 11.643 -2.068 -7.073 1.00 63.42 O ATOM 417 CB ILE A 21 10.044 -1.417 -4.414 1.00 22.22 C ATOM 418 CG1 ILE A 21 10.008 -0.671 -3.079 1.00 5.10 C ATOM 419 CG2 ILE A 21 10.820 -2.719 -4.279 1.00 32.34 C ATOM 420 CD1 ILE A 21 9.179 -1.363 -2.021 1.00 35.34 C ATOM 0 H ILE A 21 9.023 0.734 -5.212 1.00 32.43 H new ATOM 0 HA ILE A 21 11.685 -0.269 -5.213 1.00 23.25 H new ATOM 0 HB ILE A 21 9.020 -1.655 -4.703 1.00 22.22 H new ATOM 0 HG12 ILE A 21 11.027 -0.553 -2.711 1.00 5.10 H new ATOM 0 HG13 ILE A 21 9.610 0.331 -3.243 1.00 5.10 H new ATOM 0 HG21 ILE A 21 10.366 -3.334 -3.502 1.00 32.34 H new ATOM 0 HG22 ILE A 21 10.797 -3.256 -5.227 1.00 32.34 H new ATOM 0 HG23 ILE A 21 11.854 -2.500 -4.011 1.00 32.34 H new ATOM 0 HD11 ILE A 21 9.199 -0.777 -1.102 1.00 35.34 H new ATOM 0 HD12 ILE A 21 8.150 -1.457 -2.369 1.00 35.34 H new ATOM 0 HD13 ILE A 21 9.589 -2.354 -1.828 1.00 35.34 H new ATOM 432 N PHE A 22 9.687 -1.116 -7.644 1.00 41.05 N ATOM 433 CA PHE A 22 9.604 -1.800 -8.930 1.00 61.12 C ATOM 434 C PHE A 22 10.128 -0.910 -10.054 1.00 72.52 C ATOM 435 O PHE A 22 9.687 -1.013 -11.199 1.00 25.01 O ATOM 436 CB PHE A 22 8.159 -2.211 -9.221 1.00 23.52 C ATOM 437 CG PHE A 22 7.677 -3.351 -8.369 1.00 44.14 C ATOM 438 CD1 PHE A 22 8.059 -4.653 -8.652 1.00 62.31 C ATOM 439 CD2 PHE A 22 6.844 -3.121 -7.288 1.00 15.24 C ATOM 440 CE1 PHE A 22 7.616 -5.704 -7.871 1.00 4.31 C ATOM 441 CE2 PHE A 22 6.398 -4.168 -6.503 1.00 14.13 C ATOM 442 CZ PHE A 22 6.786 -5.460 -6.794 1.00 71.55 C ATOM 0 H PHE A 22 8.905 -0.491 -7.447 1.00 41.05 H new ATOM 0 HA PHE A 22 10.225 -2.694 -8.879 1.00 61.12 H new ATOM 0 HB2 PHE A 22 7.507 -1.351 -9.066 1.00 23.52 H new ATOM 0 HB3 PHE A 22 8.074 -2.491 -10.271 1.00 23.52 H new ATOM 0 HD1 PHE A 22 8.710 -4.848 -9.492 1.00 62.31 H new ATOM 0 HD2 PHE A 22 6.539 -2.112 -7.055 1.00 15.24 H new ATOM 0 HE1 PHE A 22 7.918 -6.715 -8.103 1.00 4.31 H new ATOM 0 HE2 PHE A 22 5.747 -3.975 -5.663 1.00 14.13 H new ATOM 0 HZ PHE A 22 6.441 -6.279 -6.181 1.00 71.55 H new