USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 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 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -102:sc= 1.28 USER MOD Single : A 9 THR OG1 : rot -69:sc= 1.17 USER MOD Single : A 11 HIS : no HD1:sc=-0.00929 X(o=-0.0093,f=-0.099) USER MOD Single : A 12 ASN : amide:sc=-0.00471 X(o=-0.0047,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -41:sc= 1.24 USER MOD Single : A 19 HIS : no HD1:sc=-0.00502 X(o=-0.005,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.677 -0.485 0.239 1.00 65.35 N ATOM 2 CA TRP A 1 3.258 -0.373 -1.095 1.00 24.24 C ATOM 3 C TRP A 1 2.745 0.872 -1.809 1.00 61.13 C ATOM 4 O TRP A 1 1.580 0.938 -2.200 1.00 73.35 O ATOM 5 CB TRP A 1 2.936 -1.620 -1.920 1.00 52.33 C ATOM 6 CG TRP A 1 4.076 -2.074 -2.780 1.00 62.31 C ATOM 7 CD1 TRP A 1 4.044 -2.314 -4.124 1.00 65.02 C ATOM 8 CD2 TRP A 1 5.416 -2.345 -2.354 1.00 31.33 C ATOM 9 NE1 TRP A 1 5.284 -2.718 -4.559 1.00 52.11 N ATOM 10 CE2 TRP A 1 6.143 -2.744 -3.492 1.00 72.34 C ATOM 11 CE3 TRP A 1 6.073 -2.288 -1.122 1.00 14.24 C ATOM 12 CZ2 TRP A 1 7.492 -3.084 -3.433 1.00 34.43 C ATOM 13 CZ3 TRP A 1 7.411 -2.626 -1.064 1.00 2.11 C ATOM 14 CH2 TRP A 1 8.109 -3.019 -2.213 1.00 64.34 C ATOM 0 H1 TRP A 1 3.041 -1.340 0.706 1.00 65.35 H new ATOM 0 H2 TRP A 1 2.934 0.352 0.801 1.00 65.35 H new ATOM 0 H3 TRP A 1 1.642 -0.547 0.163 1.00 65.35 H new ATOM 0 HA TRP A 1 4.339 -0.287 -0.988 1.00 24.24 H new ATOM 0 HB2 TRP A 1 2.653 -2.429 -1.247 1.00 52.33 H new ATOM 0 HB3 TRP A 1 2.072 -1.415 -2.553 1.00 52.33 H new ATOM 0 HD1 TRP A 1 3.173 -2.203 -4.753 1.00 65.02 H new ATOM 0 HE1 TRP A 1 5.525 -2.959 -5.520 1.00 52.11 H new ATOM 0 HE3 TRP A 1 5.544 -1.985 -0.231 1.00 14.24 H new ATOM 0 HZ2 TRP A 1 8.032 -3.388 -4.318 1.00 34.43 H new ATOM 0 HZ3 TRP A 1 7.928 -2.587 -0.117 1.00 2.11 H new ATOM 0 HH2 TRP A 1 9.155 -3.276 -2.135 1.00 64.34 H new ATOM 25 N TRP A 2 3.621 1.856 -1.976 1.00 70.04 N ATOM 26 CA TRP A 2 3.255 3.100 -2.645 1.00 32.51 C ATOM 27 C TRP A 2 3.381 2.962 -4.158 1.00 75.41 C ATOM 28 O TRP A 2 2.640 3.593 -4.912 1.00 13.25 O ATOM 29 CB TRP A 2 4.136 4.247 -2.150 1.00 44.30 C ATOM 30 CG TRP A 2 5.166 4.680 -3.150 1.00 74.41 C ATOM 31 CD1 TRP A 2 6.483 4.319 -3.179 1.00 14.45 C ATOM 32 CD2 TRP A 2 4.963 5.555 -4.265 1.00 73.40 C ATOM 33 NE1 TRP A 2 7.111 4.918 -4.244 1.00 73.11 N ATOM 34 CE2 TRP A 2 6.200 5.680 -4.927 1.00 31.03 C ATOM 35 CE3 TRP A 2 3.856 6.242 -4.770 1.00 42.51 C ATOM 36 CZ2 TRP A 2 6.359 6.466 -6.065 1.00 13.12 C ATOM 37 CZ3 TRP A 2 4.015 7.023 -5.900 1.00 25.55 C ATOM 38 CH2 TRP A 2 5.259 7.129 -6.537 1.00 74.34 C ATOM 0 H TRP A 2 4.589 1.817 -1.658 1.00 70.04 H new ATOM 0 HA TRP A 2 2.215 3.320 -2.405 1.00 32.51 H new ATOM 0 HB2 TRP A 2 3.504 5.099 -1.898 1.00 44.30 H new ATOM 0 HB3 TRP A 2 4.638 3.940 -1.232 1.00 44.30 H new ATOM 0 HD1 TRP A 2 6.960 3.660 -2.469 1.00 14.45 H new ATOM 0 HE1 TRP A 2 8.096 4.813 -4.487 1.00 73.11 H new ATOM 0 HE3 TRP A 2 2.893 6.164 -4.286 1.00 42.51 H new ATOM 0 HZ2 TRP A 2 7.316 6.549 -6.558 1.00 13.12 H new ATOM 0 HZ3 TRP A 2 3.167 7.560 -6.298 1.00 25.55 H new ATOM 0 HH2 TRP A 2 5.351 7.746 -7.418 1.00 74.34 H new ATOM 49 N TRP A 3 4.321 2.133 -4.596 1.00 24.11 N ATOM 50 CA TRP A 3 4.543 1.913 -6.021 1.00 20.34 C ATOM 51 C TRP A 3 3.671 0.774 -6.538 1.00 14.14 C ATOM 52 O TRP A 3 4.020 0.101 -7.508 1.00 5.44 O ATOM 53 CB TRP A 3 6.017 1.603 -6.287 1.00 2.35 C ATOM 54 CG TRP A 3 6.589 2.380 -7.434 1.00 25.14 C ATOM 55 CD1 TRP A 3 6.301 3.670 -7.775 1.00 12.31 C ATOM 56 CD2 TRP A 3 7.547 1.914 -8.391 1.00 11.22 C ATOM 57 NE1 TRP A 3 7.021 4.035 -8.887 1.00 21.12 N ATOM 58 CE2 TRP A 3 7.794 2.976 -9.283 1.00 72.44 C ATOM 59 CE3 TRP A 3 8.221 0.705 -8.580 1.00 22.13 C ATOM 60 CZ2 TRP A 3 8.685 2.861 -10.347 1.00 53.32 C ATOM 61 CZ3 TRP A 3 9.105 0.593 -9.636 1.00 71.12 C ATOM 62 CH2 TRP A 3 9.331 1.666 -10.509 1.00 30.15 C ATOM 0 H TRP A 3 4.942 1.602 -3.985 1.00 24.11 H new ATOM 0 HA TRP A 3 4.269 2.825 -6.551 1.00 20.34 H new ATOM 0 HB2 TRP A 3 6.594 1.818 -5.388 1.00 2.35 H new ATOM 0 HB3 TRP A 3 6.126 0.537 -6.489 1.00 2.35 H new ATOM 0 HD1 TRP A 3 5.609 4.310 -7.248 1.00 12.31 H new ATOM 0 HE1 TRP A 3 6.986 4.947 -9.343 1.00 21.12 H new ATOM 0 HE3 TRP A 3 8.054 -0.127 -7.912 1.00 22.13 H new ATOM 0 HZ2 TRP A 3 8.860 3.687 -11.021 1.00 53.32 H new ATOM 0 HZ3 TRP A 3 9.631 -0.337 -9.791 1.00 71.12 H new ATOM 0 HH2 TRP A 3 10.028 1.547 -11.325 1.00 30.15 H new ATOM 73 N LYS A 4 2.533 0.563 -5.885 1.00 31.24 N ATOM 74 CA LYS A 4 1.609 -0.494 -6.279 1.00 13.21 C ATOM 75 C LYS A 4 1.091 -0.263 -7.695 1.00 61.21 C ATOM 76 O LYS A 4 0.558 -1.175 -8.328 1.00 33.15 O ATOM 77 CB LYS A 4 0.434 -0.564 -5.300 1.00 42.33 C ATOM 78 CG LYS A 4 -0.121 -1.965 -5.116 1.00 21.44 C ATOM 79 CD LYS A 4 -1.170 -2.009 -4.017 1.00 23.50 C ATOM 80 CE LYS A 4 -2.222 -3.072 -4.293 1.00 71.34 C ATOM 81 NZ LYS A 4 -2.942 -3.476 -3.054 1.00 1.32 N ATOM 0 H LYS A 4 2.228 1.110 -5.080 1.00 31.24 H new ATOM 0 HA LYS A 4 2.149 -1.441 -6.258 1.00 13.21 H new ATOM 0 HB2 LYS A 4 0.755 -0.179 -4.332 1.00 42.33 H new ATOM 0 HB3 LYS A 4 -0.363 0.090 -5.654 1.00 42.33 H new ATOM 0 HG2 LYS A 4 -0.559 -2.310 -6.053 1.00 21.44 H new ATOM 0 HG3 LYS A 4 0.691 -2.650 -4.873 1.00 21.44 H new ATOM 0 HD2 LYS A 4 -0.688 -2.212 -3.061 1.00 23.50 H new ATOM 0 HD3 LYS A 4 -1.650 -1.034 -3.931 1.00 23.50 H new ATOM 0 HE2 LYS A 4 -2.938 -2.693 -5.022 1.00 71.34 H new ATOM 0 HE3 LYS A 4 -1.747 -3.946 -4.738 1.00 71.34 H new ATOM 0 HZ1 LYS A 4 -3.650 -4.202 -3.285 1.00 1.32 H new ATOM 0 HZ2 LYS A 4 -2.262 -3.861 -2.368 1.00 1.32 H new ATOM 0 HZ3 LYS A 4 -3.417 -2.647 -2.643 1.00 1.32 H new ATOM 95 N TYR A 5 1.253 0.960 -8.187 1.00 61.24 N ATOM 96 CA TYR A 5 0.801 1.310 -9.529 1.00 23.22 C ATOM 97 C TYR A 5 1.509 0.461 -10.581 1.00 10.32 C ATOM 98 O TYR A 5 0.897 0.023 -11.554 1.00 51.01 O ATOM 99 CB TYR A 5 1.050 2.794 -9.802 1.00 64.05 C ATOM 100 CG TYR A 5 0.529 3.706 -8.715 1.00 5.11 C ATOM 101 CD1 TYR A 5 -0.752 3.547 -8.202 1.00 41.20 C ATOM 102 CD2 TYR A 5 1.320 4.726 -8.199 1.00 55.34 C ATOM 103 CE1 TYR A 5 -1.232 4.379 -7.209 1.00 20.20 C ATOM 104 CE2 TYR A 5 0.848 5.562 -7.205 1.00 63.22 C ATOM 105 CZ TYR A 5 -0.428 5.384 -6.714 1.00 12.33 C ATOM 106 OH TYR A 5 -0.902 6.214 -5.723 1.00 73.14 O ATOM 0 H TYR A 5 1.694 1.726 -7.677 1.00 61.24 H new ATOM 0 HA TYR A 5 -0.269 1.111 -9.589 1.00 23.22 H new ATOM 0 HB2 TYR A 5 2.121 2.958 -9.920 1.00 64.05 H new ATOM 0 HB3 TYR A 5 0.580 3.065 -10.748 1.00 64.05 H new ATOM 0 HD1 TYR A 5 -1.384 2.760 -8.586 1.00 41.20 H new ATOM 0 HD2 TYR A 5 2.320 4.867 -8.581 1.00 55.34 H new ATOM 0 HE1 TYR A 5 -2.231 4.243 -6.823 1.00 20.20 H new ATOM 0 HE2 TYR A 5 1.475 6.350 -6.815 1.00 63.22 H new ATOM 0 HH TYR A 5 -0.211 6.867 -5.485 1.00 73.14 H new ATOM 116 N GLU A 6 2.803 0.234 -10.376 1.00 33.00 N ATOM 117 CA GLU A 6 3.594 -0.562 -11.307 1.00 5.24 C ATOM 118 C GLU A 6 3.192 -2.032 -11.244 1.00 20.51 C ATOM 119 O GLU A 6 3.227 -2.740 -12.251 1.00 45.12 O ATOM 120 CB GLU A 6 5.086 -0.416 -10.996 1.00 73.12 C ATOM 121 CG GLU A 6 5.990 -0.878 -12.126 1.00 65.10 C ATOM 122 CD GLU A 6 7.440 -1.005 -11.698 1.00 74.40 C ATOM 123 OE1 GLU A 6 7.703 -1.710 -10.701 1.00 63.00 O ATOM 124 OE2 GLU A 6 8.309 -0.401 -12.359 1.00 44.11 O ATOM 0 H GLU A 6 3.325 0.589 -9.575 1.00 33.00 H new ATOM 0 HA GLU A 6 3.402 -0.194 -12.315 1.00 5.24 H new ATOM 0 HB2 GLU A 6 5.302 0.629 -10.773 1.00 73.12 H new ATOM 0 HB3 GLU A 6 5.319 -0.988 -10.098 1.00 73.12 H new ATOM 0 HG2 GLU A 6 5.639 -1.841 -12.497 1.00 65.10 H new ATOM 0 HG3 GLU A 6 5.920 -0.173 -12.954 1.00 65.10 H new ATOM 131 N ILE A 7 2.810 -2.485 -10.054 1.00 64.03 N ATOM 132 CA ILE A 7 2.401 -3.870 -9.860 1.00 70.41 C ATOM 133 C ILE A 7 1.117 -4.176 -10.623 1.00 73.22 C ATOM 134 O ILE A 7 0.928 -5.285 -11.126 1.00 3.41 O ATOM 135 CB ILE A 7 2.187 -4.190 -8.369 1.00 23.52 C ATOM 136 CG1 ILE A 7 3.527 -4.482 -7.690 1.00 44.22 C ATOM 137 CG2 ILE A 7 1.240 -5.370 -8.211 1.00 32.22 C ATOM 138 CD1 ILE A 7 4.190 -5.750 -8.180 1.00 72.24 C ATOM 0 H ILE A 7 2.775 -1.913 -9.210 1.00 64.03 H new ATOM 0 HA ILE A 7 3.207 -4.494 -10.245 1.00 70.41 H new ATOM 0 HB ILE A 7 1.738 -3.321 -7.887 1.00 23.52 H new ATOM 0 HG12 ILE A 7 4.201 -3.642 -7.858 1.00 44.22 H new ATOM 0 HG13 ILE A 7 3.371 -4.556 -6.614 1.00 44.22 H new ATOM 0 HG21 ILE A 7 1.099 -5.584 -7.152 1.00 32.22 H new ATOM 0 HG22 ILE A 7 0.278 -5.128 -8.664 1.00 32.22 H new ATOM 0 HG23 ILE A 7 1.663 -6.245 -8.704 1.00 32.22 H new ATOM 0 HD11 ILE A 7 5.135 -5.893 -7.655 1.00 72.24 H new ATOM 0 HD12 ILE A 7 3.536 -6.600 -7.988 1.00 72.24 H new ATOM 0 HD13 ILE A 7 4.378 -5.672 -9.251 1.00 72.24 H new ATOM 150 N THR A 8 0.235 -3.185 -10.708 1.00 33.10 N ATOM 151 CA THR A 8 -1.032 -3.347 -11.410 1.00 61.14 C ATOM 152 C THR A 8 -0.832 -4.044 -12.751 1.00 62.12 C ATOM 153 O THR A 8 -1.707 -4.771 -13.222 1.00 54.13 O ATOM 154 CB THR A 8 -1.720 -1.990 -11.648 1.00 52.30 C ATOM 155 OG1 THR A 8 -1.038 -1.269 -12.680 1.00 53.34 O ATOM 156 CG2 THR A 8 -1.739 -1.162 -10.372 1.00 11.20 C ATOM 0 H THR A 8 0.375 -2.261 -10.299 1.00 33.10 H new ATOM 0 HA THR A 8 -1.669 -3.962 -10.775 1.00 61.14 H new ATOM 0 HB THR A 8 -2.749 -2.178 -11.956 1.00 52.30 H new ATOM 0 HG1 THR A 8 -0.472 -0.578 -12.277 1.00 53.34 H new ATOM 0 HG21 THR A 8 -2.230 -0.208 -10.565 1.00 11.20 H new ATOM 0 HG22 THR A 8 -2.284 -1.701 -9.597 1.00 11.20 H new ATOM 0 HG23 THR A 8 -0.717 -0.983 -10.039 1.00 11.20 H new ATOM 164 N THR A 9 0.327 -3.819 -13.363 1.00 31.20 N ATOM 165 CA THR A 9 0.642 -4.425 -14.650 1.00 71.53 C ATOM 166 C THR A 9 0.514 -5.943 -14.589 1.00 64.32 C ATOM 167 O THR A 9 -0.332 -6.532 -15.262 1.00 54.11 O ATOM 168 CB THR A 9 2.066 -4.059 -15.110 1.00 74.44 C ATOM 169 OG1 THR A 9 3.020 -4.476 -14.128 1.00 3.12 O ATOM 170 CG2 THR A 9 2.191 -2.561 -15.343 1.00 74.31 C ATOM 0 H THR A 9 1.063 -3.221 -12.987 1.00 31.20 H new ATOM 0 HA THR A 9 -0.076 -4.031 -15.369 1.00 71.53 H new ATOM 0 HB THR A 9 2.264 -4.574 -16.050 1.00 74.44 H new ATOM 0 HG1 THR A 9 2.925 -3.924 -13.324 1.00 3.12 H new ATOM 0 HG21 THR A 9 3.205 -2.327 -15.667 1.00 74.31 H new ATOM 0 HG22 THR A 9 1.484 -2.252 -16.113 1.00 74.31 H new ATOM 0 HG23 THR A 9 1.974 -2.029 -14.416 1.00 74.31 H new ATOM 178 N ILE A 10 1.360 -6.571 -13.779 1.00 35.14 N ATOM 179 CA ILE A 10 1.339 -8.021 -13.629 1.00 2.10 C ATOM 180 C ILE A 10 0.208 -8.463 -12.706 1.00 42.54 C ATOM 181 O ILE A 10 -0.264 -9.597 -12.784 1.00 61.23 O ATOM 182 CB ILE A 10 2.675 -8.548 -13.073 1.00 63.34 C ATOM 183 CG1 ILE A 10 2.759 -8.301 -11.566 1.00 2.41 C ATOM 184 CG2 ILE A 10 3.844 -7.889 -13.790 1.00 1.41 C ATOM 185 CD1 ILE A 10 3.220 -6.905 -11.208 1.00 24.35 C ATOM 0 H ILE A 10 2.068 -6.099 -13.217 1.00 35.14 H new ATOM 0 HA ILE A 10 1.177 -8.438 -14.623 1.00 2.10 H new ATOM 0 HB ILE A 10 2.726 -9.623 -13.249 1.00 63.34 H new ATOM 0 HG12 ILE A 10 1.779 -8.477 -11.122 1.00 2.41 H new ATOM 0 HG13 ILE A 10 3.443 -9.025 -11.125 1.00 2.41 H new ATOM 0 HG21 ILE A 10 4.781 -8.272 -13.386 1.00 1.41 H new ATOM 0 HG22 ILE A 10 3.790 -8.113 -14.855 1.00 1.41 H new ATOM 0 HG23 ILE A 10 3.799 -6.810 -13.643 1.00 1.41 H new ATOM 0 HD11 ILE A 10 3.256 -6.801 -10.124 1.00 24.35 H new ATOM 0 HD12 ILE A 10 4.213 -6.732 -11.623 1.00 24.35 H new ATOM 0 HD13 ILE A 10 2.523 -6.175 -11.620 1.00 24.35 H new ATOM 197 N HIS A 11 -0.224 -7.558 -11.834 1.00 2.34 N ATOM 198 CA HIS A 11 -1.302 -7.853 -10.897 1.00 11.12 C ATOM 199 C HIS A 11 -2.542 -8.349 -11.635 1.00 30.14 C ATOM 200 O HIS A 11 -3.412 -8.989 -11.045 1.00 51.42 O ATOM 201 CB HIS A 11 -1.646 -6.611 -10.075 1.00 15.42 C ATOM 202 CG HIS A 11 -2.695 -6.853 -9.033 1.00 62.31 C ATOM 203 ND1 HIS A 11 -2.743 -7.999 -8.267 1.00 15.31 N ATOM 204 CD2 HIS A 11 -3.737 -6.089 -8.631 1.00 72.02 C ATOM 205 CE1 HIS A 11 -3.771 -7.929 -7.440 1.00 74.30 C ATOM 206 NE2 HIS A 11 -4.391 -6.780 -7.641 1.00 3.04 N ATOM 0 H HIS A 11 0.156 -6.614 -11.757 1.00 2.34 H new ATOM 0 HA HIS A 11 -0.961 -8.641 -10.225 1.00 11.12 H new ATOM 0 HB2 HIS A 11 -0.741 -6.245 -9.590 1.00 15.42 H new ATOM 0 HB3 HIS A 11 -1.988 -5.824 -10.747 1.00 15.42 H new ATOM 0 HD2 HIS A 11 -4.005 -5.116 -9.017 1.00 72.02 H new ATOM 0 HE1 HIS A 11 -4.056 -8.683 -6.722 1.00 74.30 H new ATOM 0 HE2 HIS A 11 -5.220 -6.458 -7.142 1.00 3.04 H new ATOM 214 N ASN A 12 -2.615 -8.049 -12.927 1.00 53.22 N ATOM 215 CA ASN A 12 -3.750 -8.463 -13.745 1.00 65.20 C ATOM 216 C ASN A 12 -3.675 -9.953 -14.064 1.00 23.43 C ATOM 217 O ASN A 12 -4.675 -10.572 -14.431 1.00 24.02 O ATOM 218 CB ASN A 12 -3.792 -7.654 -15.043 1.00 23.20 C ATOM 219 CG ASN A 12 -4.796 -6.519 -14.984 1.00 62.35 C ATOM 220 OD1 ASN A 12 -5.633 -6.370 -15.875 1.00 3.42 O ATOM 221 ND2 ASN A 12 -4.716 -5.713 -13.932 1.00 52.25 N ATOM 0 H ASN A 12 -1.902 -7.521 -13.431 1.00 53.22 H new ATOM 0 HA ASN A 12 -4.662 -8.276 -13.178 1.00 65.20 H new ATOM 0 HB2 ASN A 12 -2.801 -7.249 -15.248 1.00 23.20 H new ATOM 0 HB3 ASN A 12 -4.043 -8.315 -15.872 1.00 23.20 H new ATOM 0 HD21 ASN A 12 -5.365 -4.932 -13.838 1.00 52.25 H new ATOM 0 HD22 ASN A 12 -4.006 -5.875 -13.218 1.00 52.25 H new ATOM 228 N LEU A 13 -2.484 -10.524 -13.920 1.00 62.23 N ATOM 229 CA LEU A 13 -2.278 -11.943 -14.192 1.00 5.40 C ATOM 230 C LEU A 13 -1.780 -12.669 -12.946 1.00 51.13 C ATOM 231 O LEU A 13 -1.856 -13.895 -12.858 1.00 12.55 O ATOM 232 CB LEU A 13 -1.277 -12.123 -15.335 1.00 10.10 C ATOM 233 CG LEU A 13 -0.582 -10.852 -15.826 1.00 35.22 C ATOM 234 CD1 LEU A 13 0.715 -11.195 -16.540 1.00 64.24 C ATOM 235 CD2 LEU A 13 -1.504 -10.060 -16.741 1.00 75.25 C ATOM 0 H LEU A 13 -1.647 -10.027 -13.617 1.00 62.23 H new ATOM 0 HA LEU A 13 -3.235 -12.375 -14.484 1.00 5.40 H new ATOM 0 HB2 LEU A 13 -0.512 -12.830 -15.013 1.00 10.10 H new ATOM 0 HB3 LEU A 13 -1.797 -12.578 -16.178 1.00 10.10 H new ATOM 0 HG LEU A 13 -0.343 -10.234 -14.961 1.00 35.22 H new ATOM 0 HD11 LEU A 13 1.195 -10.278 -16.882 1.00 64.24 H new ATOM 0 HD12 LEU A 13 1.380 -11.719 -15.854 1.00 64.24 H new ATOM 0 HD13 LEU A 13 0.501 -11.834 -17.397 1.00 64.24 H new ATOM 0 HD21 LEU A 13 -0.993 -9.159 -17.081 1.00 75.25 H new ATOM 0 HD22 LEU A 13 -1.774 -10.671 -17.602 1.00 75.25 H new ATOM 0 HD23 LEU A 13 -2.406 -9.782 -16.196 1.00 75.25 H new ATOM 247 N PHE A 14 -1.273 -11.904 -11.985 1.00 22.41 N ATOM 248 CA PHE A 14 -0.764 -12.475 -10.743 1.00 40.20 C ATOM 249 C PHE A 14 -1.910 -12.901 -9.830 1.00 53.44 C ATOM 250 O PHE A 14 -1.746 -13.769 -8.973 1.00 4.51 O ATOM 251 CB PHE A 14 0.129 -11.464 -10.021 1.00 2.10 C ATOM 252 CG PHE A 14 1.583 -11.843 -10.018 1.00 54.32 C ATOM 253 CD1 PHE A 14 2.088 -12.694 -9.049 1.00 64.44 C ATOM 254 CD2 PHE A 14 2.443 -11.347 -10.984 1.00 42.42 C ATOM 255 CE1 PHE A 14 3.425 -13.045 -9.044 1.00 63.42 C ATOM 256 CE2 PHE A 14 3.781 -11.694 -10.984 1.00 71.43 C ATOM 257 CZ PHE A 14 4.273 -12.544 -10.012 1.00 52.34 C ATOM 0 H PHE A 14 -1.204 -10.888 -12.042 1.00 22.41 H new ATOM 0 HA PHE A 14 -0.175 -13.357 -10.993 1.00 40.20 H new ATOM 0 HB2 PHE A 14 0.017 -10.489 -10.495 1.00 2.10 H new ATOM 0 HB3 PHE A 14 -0.213 -11.359 -8.991 1.00 2.10 H new ATOM 0 HD1 PHE A 14 1.430 -13.088 -8.289 1.00 64.44 H new ATOM 0 HD2 PHE A 14 2.064 -10.682 -11.746 1.00 42.42 H new ATOM 0 HE1 PHE A 14 3.806 -13.711 -8.284 1.00 63.42 H new ATOM 0 HE2 PHE A 14 4.441 -11.301 -11.743 1.00 71.43 H new ATOM 0 HZ PHE A 14 5.318 -12.816 -10.009 1.00 52.34 H new ATOM 267 N ARG A 15 -3.071 -12.283 -10.021 1.00 54.13 N ATOM 268 CA ARG A 15 -4.245 -12.596 -9.215 1.00 10.11 C ATOM 269 C ARG A 15 -4.565 -14.087 -9.276 1.00 51.43 C ATOM 270 O ARG A 15 -5.132 -14.650 -8.340 1.00 74.11 O ATOM 271 CB ARG A 15 -5.450 -11.784 -9.694 1.00 33.44 C ATOM 272 CG ARG A 15 -5.747 -11.951 -11.175 1.00 10.11 C ATOM 273 CD ARG A 15 -7.139 -12.519 -11.404 1.00 22.42 C ATOM 274 NE ARG A 15 -7.655 -12.186 -12.729 1.00 30.23 N ATOM 275 CZ ARG A 15 -8.906 -12.420 -13.110 1.00 41.31 C ATOM 276 NH1 ARG A 15 -9.764 -12.984 -12.271 1.00 62.15 N ATOM 277 NH2 ARG A 15 -9.301 -12.088 -14.333 1.00 1.14 N ATOM 0 H ARG A 15 -3.224 -11.563 -10.727 1.00 54.13 H new ATOM 0 HA ARG A 15 -4.026 -12.332 -8.181 1.00 10.11 H new ATOM 0 HB2 ARG A 15 -6.328 -12.080 -9.120 1.00 33.44 H new ATOM 0 HB3 ARG A 15 -5.273 -10.729 -9.484 1.00 33.44 H new ATOM 0 HG2 ARG A 15 -5.660 -10.987 -11.676 1.00 10.11 H new ATOM 0 HG3 ARG A 15 -5.005 -12.612 -11.624 1.00 10.11 H new ATOM 0 HD2 ARG A 15 -7.112 -13.602 -11.287 1.00 22.42 H new ATOM 0 HD3 ARG A 15 -7.818 -12.133 -10.643 1.00 22.42 H new ATOM 0 HE ARG A 15 -7.020 -11.750 -13.398 1.00 30.23 H new ATOM 0 HH11 ARG A 15 -9.464 -13.239 -11.330 1.00 62.15 H new ATOM 0 HH12 ARG A 15 -10.724 -13.162 -12.566 1.00 62.15 H new ATOM 0 HH21 ARG A 15 -8.644 -11.653 -14.981 1.00 1.14 H new ATOM 0 HH22 ARG A 15 -10.262 -12.268 -14.625 1.00 1.14 H new ATOM 291 N LYS A 16 -4.198 -14.720 -10.385 1.00 50.01 N ATOM 292 CA LYS A 16 -4.445 -16.145 -10.570 1.00 64.10 C ATOM 293 C LYS A 16 -3.605 -16.973 -9.602 1.00 43.43 C ATOM 294 O LYS A 16 -3.969 -18.096 -9.252 1.00 62.14 O ATOM 295 CB LYS A 16 -4.133 -16.555 -12.011 1.00 40.22 C ATOM 296 CG LYS A 16 -2.647 -16.630 -12.314 1.00 44.04 C ATOM 297 CD LYS A 16 -2.138 -18.061 -12.261 1.00 12.14 C ATOM 298 CE LYS A 16 -2.554 -18.847 -13.495 1.00 1.14 C ATOM 299 NZ LYS A 16 -2.144 -20.276 -13.406 1.00 43.35 N ATOM 0 H LYS A 16 -3.728 -14.268 -11.170 1.00 50.01 H new ATOM 0 HA LYS A 16 -5.498 -16.335 -10.364 1.00 64.10 H new ATOM 0 HB2 LYS A 16 -4.585 -17.527 -12.209 1.00 40.22 H new ATOM 0 HB3 LYS A 16 -4.598 -15.842 -12.692 1.00 40.22 H new ATOM 0 HG2 LYS A 16 -2.455 -16.211 -13.302 1.00 44.04 H new ATOM 0 HG3 LYS A 16 -2.097 -16.021 -11.597 1.00 44.04 H new ATOM 0 HD2 LYS A 16 -1.051 -18.059 -12.179 1.00 12.14 H new ATOM 0 HD3 LYS A 16 -2.524 -18.553 -11.368 1.00 12.14 H new ATOM 0 HE2 LYS A 16 -3.635 -18.786 -13.617 1.00 1.14 H new ATOM 0 HE3 LYS A 16 -2.108 -18.395 -14.381 1.00 1.14 H new ATOM 0 HZ1 LYS A 16 -2.445 -20.778 -14.266 1.00 43.35 H new ATOM 0 HZ2 LYS A 16 -1.110 -20.335 -13.315 1.00 43.35 H new ATOM 0 HZ3 LYS A 16 -2.590 -20.714 -12.575 1.00 43.35 H new ATOM 313 N LEU A 17 -2.481 -16.410 -9.172 1.00 23.51 N ATOM 314 CA LEU A 17 -1.589 -17.096 -8.243 1.00 34.15 C ATOM 315 C LEU A 17 -1.951 -16.767 -6.798 1.00 13.22 C ATOM 316 O LEU A 17 -1.814 -17.604 -5.905 1.00 41.10 O ATOM 317 CB LEU A 17 -0.136 -16.707 -8.518 1.00 0.54 C ATOM 318 CG LEU A 17 0.923 -17.444 -7.698 1.00 23.12 C ATOM 319 CD1 LEU A 17 1.819 -18.272 -8.605 1.00 64.43 C ATOM 320 CD2 LEU A 17 1.750 -16.459 -6.884 1.00 53.34 C ATOM 0 H LEU A 17 -2.166 -15.481 -9.451 1.00 23.51 H new ATOM 0 HA LEU A 17 -1.705 -18.169 -8.392 1.00 34.15 H new ATOM 0 HB2 LEU A 17 0.070 -16.875 -9.575 1.00 0.54 H new ATOM 0 HB3 LEU A 17 -0.027 -15.638 -8.338 1.00 0.54 H new ATOM 0 HG LEU A 17 0.416 -18.118 -7.008 1.00 23.12 H new ATOM 0 HD11 LEU A 17 2.567 -18.789 -8.004 1.00 64.43 H new ATOM 0 HD12 LEU A 17 1.216 -19.004 -9.143 1.00 64.43 H new ATOM 0 HD13 LEU A 17 2.318 -17.617 -9.320 1.00 64.43 H new ATOM 0 HD21 LEU A 17 2.498 -17.002 -6.307 1.00 53.34 H new ATOM 0 HD22 LEU A 17 2.247 -15.759 -7.556 1.00 53.34 H new ATOM 0 HD23 LEU A 17 1.097 -15.909 -6.206 1.00 53.34 H new ATOM 332 N THR A 18 -2.417 -15.542 -6.574 1.00 51.21 N ATOM 333 CA THR A 18 -2.800 -15.102 -5.239 1.00 12.34 C ATOM 334 C THR A 18 -3.842 -16.033 -4.631 1.00 33.44 C ATOM 335 O THR A 18 -3.820 -16.307 -3.430 1.00 53.21 O ATOM 336 CB THR A 18 -3.360 -13.667 -5.259 1.00 13.00 C ATOM 337 OG1 THR A 18 -4.583 -13.629 -6.003 1.00 51.11 O ATOM 338 CG2 THR A 18 -2.357 -12.703 -5.873 1.00 44.14 C ATOM 0 H THR A 18 -2.538 -14.837 -7.301 1.00 51.21 H new ATOM 0 HA THR A 18 -1.897 -15.123 -4.629 1.00 12.34 H new ATOM 0 HB THR A 18 -3.551 -13.361 -4.230 1.00 13.00 H new ATOM 0 HG1 THR A 18 -4.496 -14.187 -6.804 1.00 51.11 H new ATOM 0 HG21 THR A 18 -2.775 -11.696 -5.876 1.00 44.14 H new ATOM 0 HG22 THR A 18 -1.438 -12.712 -5.287 1.00 44.14 H new ATOM 0 HG23 THR A 18 -2.138 -13.008 -6.896 1.00 44.14 H new ATOM 346 N HIS A 19 -4.755 -16.519 -5.466 1.00 64.25 N ATOM 347 CA HIS A 19 -5.805 -17.422 -5.011 1.00 33.44 C ATOM 348 C HIS A 19 -5.211 -18.722 -4.476 1.00 44.22 C ATOM 349 O HIS A 19 -5.852 -19.440 -3.709 1.00 72.13 O ATOM 350 CB HIS A 19 -6.778 -17.724 -6.151 1.00 30.10 C ATOM 351 CG HIS A 19 -8.217 -17.691 -5.736 1.00 3.52 C ATOM 352 ND1 HIS A 19 -8.972 -16.537 -5.731 1.00 41.11 N ATOM 353 CD2 HIS A 19 -9.039 -18.678 -5.311 1.00 61.43 C ATOM 354 CE1 HIS A 19 -10.196 -16.816 -5.320 1.00 61.21 C ATOM 355 NE2 HIS A 19 -10.263 -18.109 -5.059 1.00 61.33 N ATOM 0 H HIS A 19 -4.788 -16.302 -6.462 1.00 64.25 H new ATOM 0 HA HIS A 19 -6.346 -16.930 -4.202 1.00 33.44 H new ATOM 0 HB2 HIS A 19 -6.623 -17.000 -6.951 1.00 30.10 H new ATOM 0 HB3 HIS A 19 -6.549 -18.707 -6.562 1.00 30.10 H new ATOM 0 HD2 HIS A 19 -8.780 -19.720 -5.192 1.00 61.43 H new ATOM 0 HE1 HIS A 19 -11.004 -16.107 -5.215 1.00 61.21 H new ATOM 0 HE2 HIS A 19 -11.090 -18.604 -4.725 1.00 61.33 H new ATOM 363 N ARG A 20 -3.982 -19.018 -4.887 1.00 42.40 N ATOM 364 CA ARG A 20 -3.302 -20.231 -4.451 1.00 61.32 C ATOM 365 C ARG A 20 -2.211 -19.908 -3.434 1.00 35.22 C ATOM 366 O ARG A 20 -1.717 -20.794 -2.735 1.00 15.13 O ATOM 367 CB ARG A 20 -2.695 -20.960 -5.651 1.00 62.33 C ATOM 368 CG ARG A 20 -3.713 -21.333 -6.716 1.00 70.13 C ATOM 369 CD ARG A 20 -4.824 -22.201 -6.146 1.00 2.14 C ATOM 370 NE ARG A 20 -5.278 -23.207 -7.102 1.00 14.04 N ATOM 371 CZ ARG A 20 -6.404 -23.899 -6.961 1.00 43.32 C ATOM 372 NH1 ARG A 20 -7.185 -23.694 -5.910 1.00 1.32 N ATOM 373 NH2 ARG A 20 -6.750 -24.797 -7.874 1.00 62.31 N ATOM 0 H ARG A 20 -3.437 -18.434 -5.521 1.00 42.40 H new ATOM 0 HA ARG A 20 -4.038 -20.879 -3.975 1.00 61.32 H new ATOM 0 HB2 ARG A 20 -1.928 -20.328 -6.099 1.00 62.33 H new ATOM 0 HB3 ARG A 20 -2.198 -21.865 -5.302 1.00 62.33 H new ATOM 0 HG2 ARG A 20 -4.141 -20.427 -7.144 1.00 70.13 H new ATOM 0 HG3 ARG A 20 -3.215 -21.864 -7.527 1.00 70.13 H new ATOM 0 HD2 ARG A 20 -4.470 -22.695 -5.241 1.00 2.14 H new ATOM 0 HD3 ARG A 20 -5.665 -21.570 -5.857 1.00 2.14 H new ATOM 0 HE ARG A 20 -4.700 -23.389 -7.922 1.00 14.04 H new ATOM 0 HH11 ARG A 20 -6.923 -23.004 -5.207 1.00 1.32 H new ATOM 0 HH12 ARG A 20 -8.048 -24.227 -5.805 1.00 1.32 H new ATOM 0 HH21 ARG A 20 -6.152 -24.957 -8.685 1.00 62.31 H new ATOM 0 HH22 ARG A 20 -7.614 -25.328 -7.765 1.00 62.31 H new ATOM 387 N LEU A 21 -1.840 -18.635 -3.357 1.00 32.02 N ATOM 388 CA LEU A 21 -0.808 -18.194 -2.425 1.00 63.22 C ATOM 389 C LEU A 21 -1.418 -17.792 -1.086 1.00 61.14 C ATOM 390 O LEU A 21 -0.817 -17.998 -0.032 1.00 32.14 O ATOM 391 CB LEU A 21 -0.028 -17.019 -3.017 1.00 4.13 C ATOM 392 CG LEU A 21 0.588 -16.047 -2.009 1.00 65.34 C ATOM 393 CD1 LEU A 21 1.575 -16.770 -1.106 1.00 3.13 C ATOM 394 CD2 LEU A 21 1.269 -14.893 -2.730 1.00 1.41 C ATOM 0 H LEU A 21 -2.238 -17.890 -3.929 1.00 32.02 H new ATOM 0 HA LEU A 21 -0.126 -19.027 -2.256 1.00 63.22 H new ATOM 0 HB2 LEU A 21 0.771 -17.417 -3.643 1.00 4.13 H new ATOM 0 HB3 LEU A 21 -0.696 -16.458 -3.671 1.00 4.13 H new ATOM 0 HG LEU A 21 -0.211 -15.641 -1.389 1.00 65.34 H new ATOM 0 HD11 LEU A 21 2.003 -16.063 -0.395 1.00 3.13 H new ATOM 0 HD12 LEU A 21 1.059 -17.562 -0.563 1.00 3.13 H new ATOM 0 HD13 LEU A 21 2.371 -17.204 -1.711 1.00 3.13 H new ATOM 0 HD21 LEU A 21 1.702 -14.211 -1.998 1.00 1.41 H new ATOM 0 HD22 LEU A 21 2.057 -15.281 -3.375 1.00 1.41 H new ATOM 0 HD23 LEU A 21 0.536 -14.359 -3.335 1.00 1.41 H new ATOM 406 N PHE A 22 -2.616 -17.219 -1.136 1.00 61.22 N ATOM 407 CA PHE A 22 -3.309 -16.789 0.073 1.00 64.22 C ATOM 408 C PHE A 22 -4.072 -17.950 0.704 1.00 54.31 C ATOM 409 O PHE A 22 -4.309 -17.967 1.912 1.00 62.30 O ATOM 410 CB PHE A 22 -4.271 -15.643 -0.246 1.00 34.53 C ATOM 411 CG PHE A 22 -3.608 -14.296 -0.283 1.00 74.21 C ATOM 412 CD1 PHE A 22 -3.422 -13.569 0.881 1.00 0.33 C ATOM 413 CD2 PHE A 22 -3.171 -13.758 -1.482 1.00 51.44 C ATOM 414 CE1 PHE A 22 -2.813 -12.328 0.849 1.00 21.44 C ATOM 415 CE2 PHE A 22 -2.561 -12.518 -1.520 1.00 41.14 C ATOM 416 CZ PHE A 22 -2.381 -11.803 -0.353 1.00 2.04 C ATOM 0 H PHE A 22 -3.127 -17.042 -2.001 1.00 61.22 H new ATOM 0 HA PHE A 22 -2.562 -16.439 0.786 1.00 64.22 H new ATOM 0 HB2 PHE A 22 -4.743 -15.833 -1.210 1.00 34.53 H new ATOM 0 HB3 PHE A 22 -5.065 -15.628 0.500 1.00 34.53 H new ATOM 0 HD1 PHE A 22 -3.756 -13.976 1.824 1.00 0.33 H new ATOM 0 HD2 PHE A 22 -3.308 -14.314 -2.398 1.00 51.44 H new ATOM 0 HE1 PHE A 22 -2.675 -11.770 1.763 1.00 21.44 H new ATOM 0 HE2 PHE A 22 -2.226 -12.109 -2.462 1.00 41.14 H new ATOM 0 HZ PHE A 22 -1.903 -10.835 -0.380 1.00 2.04 H new ATOM 426 N ARG A 23 -4.456 -18.917 -0.123 1.00 21.12 N ATOM 427 CA ARG A 23 -5.194 -20.081 0.353 1.00 54.50 C ATOM 428 C ARG A 23 -4.247 -21.234 0.669 1.00 62.24 C ATOM 429 O ARG A 23 -4.521 -22.054 1.545 1.00 11.34 O ATOM 430 CB ARG A 23 -6.222 -20.521 -0.691 1.00 65.35 C ATOM 431 CG ARG A 23 -7.464 -19.647 -0.731 1.00 1.42 C ATOM 432 CD ARG A 23 -8.207 -19.794 -2.049 1.00 54.12 C ATOM 433 NE ARG A 23 -9.622 -20.097 -1.849 1.00 21.10 N ATOM 434 CZ ARG A 23 -10.077 -21.305 -1.535 1.00 13.33 C ATOM 435 NH1 ARG A 23 -9.234 -22.317 -1.385 1.00 41.31 N ATOM 436 NH2 ARG A 23 -11.379 -21.502 -1.369 1.00 0.22 N ATOM 0 H ARG A 23 -4.268 -18.917 -1.126 1.00 21.12 H new ATOM 0 HA ARG A 23 -5.714 -19.801 1.269 1.00 54.50 H new ATOM 0 HB2 ARG A 23 -5.753 -20.516 -1.675 1.00 65.35 H new ATOM 0 HB3 ARG A 23 -6.519 -21.549 -0.485 1.00 65.35 H new ATOM 0 HG2 ARG A 23 -8.126 -19.915 0.093 1.00 1.42 H new ATOM 0 HG3 ARG A 23 -7.181 -18.604 -0.586 1.00 1.42 H new ATOM 0 HD2 ARG A 23 -8.111 -18.873 -2.624 1.00 54.12 H new ATOM 0 HD3 ARG A 23 -7.746 -20.587 -2.638 1.00 54.12 H new ATOM 0 HE ARG A 23 -10.297 -19.340 -1.956 1.00 21.10 H new ATOM 0 HH11 ARG A 23 -8.233 -22.169 -1.511 1.00 41.31 H new ATOM 0 HH12 ARG A 23 -9.587 -23.243 -1.144 1.00 41.31 H new ATOM 0 HH21 ARG A 23 -12.031 -20.726 -1.483 1.00 0.22 H new ATOM 0 HH22 ARG A 23 -11.728 -22.430 -1.128 1.00 0.22 H new ATOM 450 N ARG A 24 -3.132 -21.291 -0.052 1.00 62.43 N ATOM 451 CA ARG A 24 -2.145 -22.345 0.150 1.00 63.25 C ATOM 452 C ARG A 24 -0.731 -21.816 -0.073 1.00 50.13 C ATOM 453 O ARG A 24 -0.078 -22.158 -1.059 1.00 51.23 O ATOM 454 CB ARG A 24 -2.417 -23.516 -0.796 1.00 72.41 C ATOM 455 CG ARG A 24 -3.394 -24.537 -0.235 1.00 64.54 C ATOM 456 CD ARG A 24 -4.719 -24.508 -0.980 1.00 13.12 C ATOM 457 NE ARG A 24 -4.656 -25.243 -2.240 1.00 44.54 N ATOM 458 CZ ARG A 24 -4.595 -26.567 -2.317 1.00 20.34 C ATOM 459 NH1 ARG A 24 -4.590 -27.299 -1.211 1.00 12.22 N ATOM 460 NH2 ARG A 24 -4.539 -27.163 -3.501 1.00 75.10 N ATOM 0 H ARG A 24 -2.890 -20.620 -0.781 1.00 62.43 H new ATOM 0 HA ARG A 24 -2.227 -22.692 1.180 1.00 63.25 H new ATOM 0 HB2 ARG A 24 -2.809 -23.129 -1.737 1.00 72.41 H new ATOM 0 HB3 ARG A 24 -1.475 -24.014 -1.024 1.00 72.41 H new ATOM 0 HG2 ARG A 24 -2.959 -25.534 -0.303 1.00 64.54 H new ATOM 0 HG3 ARG A 24 -3.565 -24.335 0.822 1.00 64.54 H new ATOM 0 HD2 ARG A 24 -5.498 -24.936 -0.350 1.00 13.12 H new ATOM 0 HD3 ARG A 24 -5.001 -23.474 -1.178 1.00 13.12 H new ATOM 0 HE ARG A 24 -4.659 -24.710 -3.109 1.00 44.54 H new ATOM 0 HH11 ARG A 24 -4.633 -26.845 -0.299 1.00 12.22 H new ATOM 0 HH12 ARG A 24 -4.543 -28.316 -1.273 1.00 12.22 H new ATOM 0 HH21 ARG A 24 -4.543 -26.604 -4.354 1.00 75.10 H new ATOM 0 HH22 ARG A 24 -4.492 -28.180 -3.558 1.00 75.10 H new TER 474 ARG A 24