USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 241 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 ARG N :NH3+ 131:sc= 0.205 (180deg=-0.0119) USER MOD Single : A 4 GLN :FLIP amide:sc= -1.79 F(o=-2.5!,f=-1.8) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -9.855 10.379 -3.427 1.00 0.00 N ATOM 2 CA ARG A 1 -10.879 9.360 -3.471 1.00 0.00 C ATOM 3 C ARG A 1 -10.873 8.624 -2.157 1.00 0.00 C ATOM 4 O ARG A 1 -10.110 8.990 -1.255 1.00 0.00 O ATOM 5 CB ARG A 1 -10.627 8.370 -4.608 1.00 0.00 C ATOM 6 CG ARG A 1 -9.294 7.646 -4.536 1.00 0.00 C ATOM 7 CD ARG A 1 -9.212 6.522 -5.549 1.00 0.00 C ATOM 8 NE ARG A 1 -10.226 5.486 -5.314 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.295 4.314 -5.962 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.408 4.007 -6.906 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.255 3.453 -5.651 1.00 0.00 N ATOM 0 H1 ARG A 1 -9.272 10.323 -4.286 1.00 0.00 H new ATOM 0 H2 ARG A 1 -10.301 11.317 -3.372 1.00 0.00 H new ATOM 0 H3 ARG A 1 -9.254 10.232 -2.591 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.844 9.835 -3.646 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -11.427 7.630 -4.611 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -10.684 8.905 -5.556 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.485 8.355 -4.712 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.152 7.243 -3.533 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.338 6.930 -6.552 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.220 6.072 -5.510 1.00 0.00 H new ATOM 0 HE ARG A 1 -10.933 5.672 -4.603 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.666 4.666 -7.143 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.470 3.113 -7.393 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.932 3.685 -4.925 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -11.316 2.559 -6.138 1.00 0.00 H new ATOM 25 N ASP A 2 -11.688 7.598 -2.037 1.00 0.00 N ATOM 26 CA ASP A 2 -11.697 6.814 -0.829 1.00 0.00 C ATOM 27 C ASP A 2 -10.546 5.834 -0.848 1.00 0.00 C ATOM 28 O ASP A 2 -10.646 4.725 -1.364 1.00 0.00 O ATOM 29 CB ASP A 2 -13.025 6.102 -0.596 1.00 0.00 C ATOM 30 CG ASP A 2 -13.031 5.369 0.725 1.00 0.00 C ATOM 31 OD1 ASP A 2 -13.018 6.036 1.782 1.00 0.00 O ATOM 32 OD2 ASP A 2 -13.065 4.122 0.743 1.00 0.00 O ATOM 0 H ASP A 2 -12.345 7.293 -2.755 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.573 7.499 0.010 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.838 6.828 -0.615 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.209 5.397 -1.406 1.00 0.00 H new ATOM 37 N CYS A 3 -9.441 6.310 -0.398 1.00 0.00 N ATOM 38 CA CYS A 3 -8.217 5.567 -0.313 1.00 0.00 C ATOM 39 C CYS A 3 -7.506 5.962 0.958 1.00 0.00 C ATOM 40 O CYS A 3 -8.012 6.804 1.710 1.00 0.00 O ATOM 41 CB CYS A 3 -7.362 5.841 -1.551 1.00 0.00 C ATOM 42 SG CYS A 3 -7.164 7.620 -1.937 1.00 0.00 S ATOM 0 H CYS A 3 -9.352 7.269 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.415 4.495 -0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.376 5.399 -1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.812 5.341 -2.409 1.00 0.00 H new ATOM 47 N GLN A 4 -6.364 5.385 1.213 1.00 0.00 N ATOM 48 CA GLN A 4 -5.677 5.651 2.442 1.00 0.00 C ATOM 49 C GLN A 4 -4.410 6.415 2.155 1.00 0.00 C ATOM 50 O GLN A 4 -3.874 6.350 1.040 1.00 0.00 O ATOM 51 CB GLN A 4 -5.383 4.347 3.177 1.00 0.00 C ATOM 52 CG GLN A 4 -4.305 3.503 2.549 1.00 0.00 C ATOM 53 CD GLN A 4 -4.038 2.217 3.292 1.00 0.00 C ATOM 54 OE1 GLN A 4 -3.654 1.222 2.579 1.00 0.00 O flip ATOM 55 NE2 GLN A 4 -4.183 2.123 4.501 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.893 4.731 0.588 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.309 6.260 3.088 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.093 4.580 4.202 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.300 3.761 3.231 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.590 3.268 1.523 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.383 4.083 2.499 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.490 2.931 5.042 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.998 1.236 4.969 1.00 0.00 H new ATOM 64 N GLU A 5 -3.943 7.113 3.133 1.00 0.00 N ATOM 65 CA GLU A 5 -2.776 7.932 3.018 1.00 0.00 C ATOM 66 C GLU A 5 -1.498 7.140 2.972 1.00 0.00 C ATOM 67 O GLU A 5 -1.491 5.898 2.986 1.00 0.00 O ATOM 68 CB GLU A 5 -2.756 8.928 4.140 1.00 0.00 C ATOM 69 CG GLU A 5 -3.868 9.910 4.015 1.00 0.00 C ATOM 70 CD GLU A 5 -3.684 10.842 2.856 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.814 11.728 2.933 1.00 0.00 O ATOM 72 OE2 GLU A 5 -4.357 10.669 1.820 1.00 0.00 O ATOM 0 H GLU A 5 -4.370 7.133 4.059 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.832 8.453 2.062 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.835 8.406 5.093 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.802 9.455 4.144 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.810 9.374 3.900 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.941 10.490 4.935 1.00 0.00 H new ATOM 79 N LYS A 6 -0.428 7.862 2.923 1.00 0.00 N ATOM 80 CA LYS A 6 0.874 7.276 2.757 1.00 0.00 C ATOM 81 C LYS A 6 1.362 6.549 4.012 1.00 0.00 C ATOM 82 O LYS A 6 1.655 5.371 3.960 1.00 0.00 O ATOM 83 CB LYS A 6 1.885 8.343 2.258 1.00 0.00 C ATOM 84 CG LYS A 6 1.996 9.542 3.167 1.00 0.00 C ATOM 85 CD LYS A 6 2.641 10.779 2.525 1.00 0.00 C ATOM 86 CE LYS A 6 4.118 10.615 2.211 1.00 0.00 C ATOM 87 NZ LYS A 6 4.727 11.893 1.769 1.00 0.00 N ATOM 0 H LYS A 6 -0.425 8.879 2.997 1.00 0.00 H new ATOM 0 HA LYS A 6 0.794 6.504 1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.867 7.882 2.158 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.587 8.677 1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.999 9.809 3.516 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.577 9.262 4.046 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.109 11.016 1.604 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.515 11.630 3.194 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.640 10.249 3.095 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.244 9.863 1.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.735 11.744 1.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.245 12.229 0.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.629 12.603 2.522 1.00 0.00 H new ATOM 101 N TRP A 7 1.308 7.191 5.139 1.00 0.00 N ATOM 102 CA TRP A 7 1.851 6.608 6.363 1.00 0.00 C ATOM 103 C TRP A 7 0.874 5.665 7.063 1.00 0.00 C ATOM 104 O TRP A 7 0.958 5.442 8.280 1.00 0.00 O ATOM 105 CB TRP A 7 2.364 7.700 7.290 1.00 0.00 C ATOM 106 CG TRP A 7 3.476 8.502 6.676 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.435 9.811 6.312 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.784 8.033 6.313 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.637 10.190 5.766 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.477 9.121 5.755 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.438 6.805 6.412 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.781 9.019 5.301 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.737 6.708 5.955 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.391 7.809 5.410 1.00 0.00 C ATOM 0 H TRP A 7 0.898 8.118 5.253 1.00 0.00 H new ATOM 0 HA TRP A 7 2.696 5.982 6.076 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.542 8.366 7.551 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.716 7.249 8.218 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.580 10.460 6.434 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.863 11.124 5.424 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.938 5.947 6.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.294 9.869 4.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.254 5.762 6.021 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.409 7.699 5.065 1.00 0.00 H new ATOM 125 N GLU A 8 -0.036 5.109 6.300 1.00 0.00 N ATOM 126 CA GLU A 8 -0.972 4.133 6.788 1.00 0.00 C ATOM 127 C GLU A 8 -0.321 2.776 6.738 1.00 0.00 C ATOM 128 O GLU A 8 0.836 2.681 6.389 1.00 0.00 O ATOM 129 CB GLU A 8 -2.233 4.144 5.957 1.00 0.00 C ATOM 130 CG GLU A 8 -3.041 5.401 6.105 1.00 0.00 C ATOM 131 CD GLU A 8 -3.489 5.617 7.524 1.00 0.00 C ATOM 132 OE1 GLU A 8 -4.440 4.957 7.963 1.00 0.00 O ATOM 133 OE2 GLU A 8 -2.897 6.455 8.236 1.00 0.00 O ATOM 0 H GLU A 8 -0.146 5.327 5.310 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.248 4.372 7.815 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.968 4.014 4.908 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.850 3.290 6.237 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.447 6.255 5.778 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.913 5.351 5.453 1.00 0.00 H new ATOM 140 N TYR A 9 -1.063 1.738 7.052 1.00 0.00 N ATOM 141 CA TYR A 9 -0.529 0.382 7.009 1.00 0.00 C ATOM 142 C TYR A 9 -0.089 -0.008 5.609 1.00 0.00 C ATOM 143 O TYR A 9 0.979 -0.567 5.437 1.00 0.00 O ATOM 144 CB TYR A 9 -1.555 -0.636 7.514 1.00 0.00 C ATOM 145 CG TYR A 9 -1.844 -0.556 8.990 1.00 0.00 C ATOM 146 CD1 TYR A 9 -1.016 -1.190 9.896 1.00 0.00 C ATOM 147 CD2 TYR A 9 -2.944 0.134 9.478 1.00 0.00 C ATOM 148 CE1 TYR A 9 -1.265 -1.142 11.245 1.00 0.00 C ATOM 149 CE2 TYR A 9 -3.201 0.189 10.830 1.00 0.00 C ATOM 150 CZ TYR A 9 -2.355 -0.455 11.709 1.00 0.00 C ATOM 151 OH TYR A 9 -2.602 -0.412 13.057 1.00 0.00 O ATOM 0 H TYR A 9 -2.039 1.800 7.341 1.00 0.00 H new ATOM 0 HA TYR A 9 0.341 0.372 7.665 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.487 -0.495 6.967 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -1.197 -1.639 7.281 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.156 -1.734 9.536 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.608 0.635 8.789 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.605 -1.643 11.937 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.058 0.732 11.199 1.00 0.00 H new ATOM 0 HH TYR A 9 -3.411 0.115 13.225 1.00 0.00 H new ATOM 161 N CYS A 10 -0.910 0.357 4.625 1.00 0.00 N ATOM 162 CA CYS A 10 -0.744 -0.044 3.225 1.00 0.00 C ATOM 163 C CYS A 10 -0.974 -1.537 3.102 1.00 0.00 C ATOM 164 O CYS A 10 -2.093 -1.974 2.833 1.00 0.00 O ATOM 165 CB CYS A 10 0.616 0.377 2.598 1.00 0.00 C ATOM 166 SG CYS A 10 0.805 -0.102 0.823 1.00 0.00 S ATOM 0 H CYS A 10 -1.725 0.951 4.780 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.492 0.498 2.646 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.726 1.458 2.686 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.425 -0.073 3.173 1.00 0.00 H new ATOM 171 N ILE A 11 0.035 -2.307 3.395 1.00 0.00 N ATOM 172 CA ILE A 11 -0.047 -3.725 3.314 1.00 0.00 C ATOM 173 C ILE A 11 -0.252 -4.257 4.717 1.00 0.00 C ATOM 174 O ILE A 11 0.226 -3.674 5.677 1.00 0.00 O ATOM 175 CB ILE A 11 1.266 -4.323 2.717 1.00 0.00 C ATOM 176 CG1 ILE A 11 1.569 -3.682 1.357 1.00 0.00 C ATOM 177 CG2 ILE A 11 1.163 -5.847 2.569 1.00 0.00 C ATOM 178 CD1 ILE A 11 2.889 -4.110 0.754 1.00 0.00 C ATOM 0 H ILE A 11 0.944 -1.958 3.699 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.874 -4.009 2.663 1.00 0.00 H new ATOM 0 HB ILE A 11 2.081 -4.103 3.406 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.767 -3.931 0.663 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.568 -2.598 1.470 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.092 -6.236 2.151 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.989 -6.297 3.547 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.335 -6.093 1.904 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.029 -3.613 -0.206 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.702 -3.836 1.426 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.889 -5.190 0.607 1.00 0.00 H new ATOM 190 N VAL A 12 -1.012 -5.296 4.844 1.00 0.00 N ATOM 191 CA VAL A 12 -1.165 -5.962 6.102 1.00 0.00 C ATOM 192 C VAL A 12 -0.864 -7.431 5.877 1.00 0.00 C ATOM 193 O VAL A 12 -0.938 -7.895 4.734 1.00 0.00 O ATOM 194 CB VAL A 12 -2.574 -5.753 6.764 1.00 0.00 C ATOM 195 CG1 VAL A 12 -2.780 -4.301 7.145 1.00 0.00 C ATOM 196 CG2 VAL A 12 -3.705 -6.215 5.864 1.00 0.00 C ATOM 0 H VAL A 12 -1.546 -5.709 4.079 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.467 -5.525 6.816 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.593 -6.367 7.664 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.762 -4.180 7.602 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.010 -3.998 7.855 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.716 -3.678 6.253 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.659 -6.050 6.365 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.682 -5.650 4.932 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.587 -7.277 5.648 1.00 0.00 H new ATOM 206 N PRO A 13 -0.509 -8.195 6.923 1.00 0.00 N ATOM 207 CA PRO A 13 -0.135 -9.612 6.781 1.00 0.00 C ATOM 208 C PRO A 13 -1.337 -10.519 6.494 1.00 0.00 C ATOM 209 O PRO A 13 -1.189 -11.723 6.278 1.00 0.00 O ATOM 210 CB PRO A 13 0.483 -9.964 8.143 1.00 0.00 C ATOM 211 CG PRO A 13 0.650 -8.664 8.860 1.00 0.00 C ATOM 212 CD PRO A 13 -0.406 -7.758 8.323 1.00 0.00 C ATOM 0 HA PRO A 13 0.539 -9.762 5.938 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.163 -10.640 8.703 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.441 -10.469 8.019 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.540 -8.796 9.936 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.643 -8.249 8.689 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.350 -7.873 8.856 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.121 -6.709 8.402 1.00 0.00 H new ATOM 220 N ILE A 14 -2.507 -9.939 6.503 1.00 0.00 N ATOM 221 CA ILE A 14 -3.739 -10.646 6.245 1.00 0.00 C ATOM 222 C ILE A 14 -4.258 -10.205 4.882 1.00 0.00 C ATOM 223 O ILE A 14 -4.072 -9.048 4.503 1.00 0.00 O ATOM 224 CB ILE A 14 -4.789 -10.334 7.363 1.00 0.00 C ATOM 225 CG1 ILE A 14 -4.253 -10.762 8.741 1.00 0.00 C ATOM 226 CG2 ILE A 14 -6.140 -10.993 7.093 1.00 0.00 C ATOM 227 CD1 ILE A 14 -3.886 -12.235 8.844 1.00 0.00 C ATOM 0 H ILE A 14 -2.636 -8.945 6.693 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.565 -11.722 6.247 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.949 -9.256 7.358 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.373 -10.164 8.977 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.005 -10.534 9.496 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.833 -10.746 7.897 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -6.539 -10.630 6.146 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.014 -12.074 7.043 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.518 -12.449 9.847 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.767 -12.844 8.643 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.110 -12.468 8.115 1.00 0.00 H new ATOM 239 N LEU A 15 -4.849 -11.108 4.133 1.00 0.00 N ATOM 240 CA LEU A 15 -5.387 -10.776 2.824 1.00 0.00 C ATOM 241 C LEU A 15 -6.526 -9.774 2.943 1.00 0.00 C ATOM 242 O LEU A 15 -7.323 -9.818 3.900 1.00 0.00 O ATOM 243 CB LEU A 15 -5.852 -12.030 2.079 1.00 0.00 C ATOM 244 CG LEU A 15 -4.765 -13.055 1.735 1.00 0.00 C ATOM 245 CD1 LEU A 15 -5.367 -14.253 1.022 1.00 0.00 C ATOM 246 CD2 LEU A 15 -3.675 -12.420 0.881 1.00 0.00 C ATOM 0 H LEU A 15 -4.972 -12.083 4.405 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.585 -10.318 2.245 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.611 -12.526 2.684 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.335 -11.719 1.153 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.314 -13.398 2.666 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.580 -14.969 0.786 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.107 -14.726 1.667 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.847 -13.924 0.100 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.914 -13.165 0.649 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.111 -12.045 -0.045 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.219 -11.594 1.428 1.00 0.00 H new ATOM 258 N GLY A 16 -6.591 -8.874 2.001 1.00 0.00 N ATOM 259 CA GLY A 16 -7.607 -7.861 2.010 1.00 0.00 C ATOM 260 C GLY A 16 -7.064 -6.506 2.401 1.00 0.00 C ATOM 261 O GLY A 16 -7.748 -5.731 3.079 1.00 0.00 O ATOM 0 H GLY A 16 -5.947 -8.823 1.212 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.061 -7.796 1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.396 -8.148 2.705 1.00 0.00 H new ATOM 265 N PHE A 17 -5.834 -6.205 1.996 1.00 0.00 N ATOM 266 CA PHE A 17 -5.252 -4.919 2.341 1.00 0.00 C ATOM 267 C PHE A 17 -5.736 -3.826 1.386 1.00 0.00 C ATOM 268 O PHE A 17 -6.251 -4.107 0.285 1.00 0.00 O ATOM 269 CB PHE A 17 -3.701 -4.952 2.445 1.00 0.00 C ATOM 270 CG PHE A 17 -2.917 -5.082 1.158 1.00 0.00 C ATOM 271 CD1 PHE A 17 -2.542 -3.956 0.445 1.00 0.00 C ATOM 272 CD2 PHE A 17 -2.523 -6.315 0.690 1.00 0.00 C ATOM 273 CE1 PHE A 17 -1.804 -4.062 -0.704 1.00 0.00 C ATOM 274 CE2 PHE A 17 -1.776 -6.429 -0.461 1.00 0.00 C ATOM 275 CZ PHE A 17 -1.419 -5.300 -1.160 1.00 0.00 C ATOM 0 H PHE A 17 -5.236 -6.819 1.443 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.606 -4.677 3.343 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.378 -4.039 2.945 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.425 -5.784 3.092 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.836 -2.979 0.800 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.804 -7.205 1.233 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.525 -3.174 -1.251 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.471 -7.403 -0.814 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.837 -5.386 -2.066 1.00 0.00 H new ATOM 285 N VAL A 18 -5.541 -2.606 1.777 1.00 0.00 N ATOM 286 CA VAL A 18 -6.031 -1.476 1.030 1.00 0.00 C ATOM 287 C VAL A 18 -4.863 -0.835 0.298 1.00 0.00 C ATOM 288 O VAL A 18 -3.742 -0.863 0.781 1.00 0.00 O ATOM 289 CB VAL A 18 -6.676 -0.426 2.001 1.00 0.00 C ATOM 290 CG1 VAL A 18 -7.315 0.733 1.251 1.00 0.00 C ATOM 291 CG2 VAL A 18 -7.693 -1.085 2.924 1.00 0.00 C ATOM 0 H VAL A 18 -5.035 -2.358 2.627 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.787 -1.808 0.319 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.866 -0.019 2.607 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.748 1.434 1.965 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.558 1.243 0.656 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.098 0.354 0.594 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.124 -0.334 3.586 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.484 -1.540 2.328 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -7.200 -1.853 3.520 1.00 0.00 H new ATOM 301 N TYR A 19 -5.102 -0.301 -0.863 1.00 0.00 N ATOM 302 CA TYR A 19 -4.068 0.402 -1.563 1.00 0.00 C ATOM 303 C TYR A 19 -4.106 1.844 -1.144 1.00 0.00 C ATOM 304 O TYR A 19 -5.179 2.386 -0.842 1.00 0.00 O ATOM 305 CB TYR A 19 -4.219 0.275 -3.082 1.00 0.00 C ATOM 306 CG TYR A 19 -4.057 -1.137 -3.585 1.00 0.00 C ATOM 307 CD1 TYR A 19 -2.820 -1.756 -3.566 1.00 0.00 C ATOM 308 CD2 TYR A 19 -5.137 -1.856 -4.069 1.00 0.00 C ATOM 309 CE1 TYR A 19 -2.664 -3.042 -4.014 1.00 0.00 C ATOM 310 CE2 TYR A 19 -4.987 -3.148 -4.518 1.00 0.00 C ATOM 311 CZ TYR A 19 -3.747 -3.734 -4.489 1.00 0.00 C ATOM 312 OH TYR A 19 -3.593 -5.020 -4.932 1.00 0.00 O ATOM 0 H TYR A 19 -6.001 -0.338 -1.344 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.104 -0.039 -1.307 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.201 0.646 -3.374 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.480 0.913 -3.567 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.962 -1.217 -3.192 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.113 -1.395 -4.094 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.690 -3.508 -3.993 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.839 -3.697 -4.891 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.458 -5.368 -5.234 1.00 0.00 H new ATOM 322 N CYS A 20 -2.969 2.456 -1.056 1.00 0.00 N ATOM 323 CA CYS A 20 -2.933 3.833 -0.689 1.00 0.00 C ATOM 324 C CYS A 20 -3.261 4.680 -1.893 1.00 0.00 C ATOM 325 O CYS A 20 -3.211 4.196 -3.037 1.00 0.00 O ATOM 326 CB CYS A 20 -1.584 4.218 -0.079 1.00 0.00 C ATOM 327 SG CYS A 20 -0.149 3.900 -1.143 1.00 0.00 S ATOM 0 H CYS A 20 -2.060 2.028 -1.232 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.683 4.012 0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.604 5.278 0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.454 3.671 0.855 1.00 0.00 H new ATOM 332 N CYS A 21 -3.619 5.902 -1.630 1.00 0.00 N ATOM 333 CA CYS A 21 -3.986 6.872 -2.636 1.00 0.00 C ATOM 334 C CYS A 21 -2.954 6.981 -3.778 1.00 0.00 C ATOM 335 O CYS A 21 -1.758 6.730 -3.584 1.00 0.00 O ATOM 336 CB CYS A 21 -4.206 8.216 -1.965 1.00 0.00 C ATOM 337 SG CYS A 21 -5.606 8.236 -0.810 1.00 0.00 S ATOM 0 H CYS A 21 -3.667 6.270 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.909 6.535 -3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.300 8.497 -1.428 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.369 8.973 -2.732 1.00 0.00 H new ATOM 342 N PRO A 22 -3.422 7.329 -4.981 1.00 0.00 N ATOM 343 CA PRO A 22 -2.573 7.439 -6.159 1.00 0.00 C ATOM 344 C PRO A 22 -1.510 8.526 -5.989 1.00 0.00 C ATOM 345 O PRO A 22 -1.804 9.652 -5.538 1.00 0.00 O ATOM 346 CB PRO A 22 -3.548 7.784 -7.292 1.00 0.00 C ATOM 347 CG PRO A 22 -4.766 8.317 -6.616 1.00 0.00 C ATOM 348 CD PRO A 22 -4.818 7.665 -5.269 1.00 0.00 C ATOM 0 HA PRO A 22 -2.015 6.523 -6.352 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.119 8.523 -7.969 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.784 6.903 -7.890 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.715 9.402 -6.521 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.662 8.089 -7.193 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.230 8.337 -4.516 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.448 6.776 -5.281 1.00 0.00 H new ATOM 356 N GLY A 23 -0.290 8.188 -6.315 1.00 0.00 N ATOM 357 CA GLY A 23 0.804 9.111 -6.165 1.00 0.00 C ATOM 358 C GLY A 23 1.665 8.751 -4.982 1.00 0.00 C ATOM 359 O GLY A 23 2.600 9.476 -4.627 1.00 0.00 O ATOM 0 H GLY A 23 -0.028 7.275 -6.688 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.409 9.111 -7.071 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.416 10.122 -6.041 1.00 0.00 H new ATOM 363 N LEU A 24 1.348 7.645 -4.350 1.00 0.00 N ATOM 364 CA LEU A 24 2.110 7.190 -3.217 1.00 0.00 C ATOM 365 C LEU A 24 2.725 5.882 -3.538 1.00 0.00 C ATOM 366 O LEU A 24 2.136 5.059 -4.248 1.00 0.00 O ATOM 367 CB LEU A 24 1.239 7.020 -1.999 1.00 0.00 C ATOM 368 CG LEU A 24 0.334 8.192 -1.678 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.605 7.820 -0.584 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.152 9.415 -1.309 1.00 0.00 C ATOM 0 H LEU A 24 0.564 7.044 -4.605 1.00 0.00 H new ATOM 0 HA LEU A 24 2.872 7.939 -3.001 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.621 6.133 -2.136 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.880 6.832 -1.138 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.251 8.443 -2.563 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.253 8.666 -0.357 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.213 6.972 -0.899 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.037 7.549 0.306 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.483 10.245 -1.082 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.764 9.193 -0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.797 9.687 -2.144 1.00 0.00 H new ATOM 382 N ILE A 25 3.869 5.671 -3.015 1.00 0.00 N ATOM 383 CA ILE A 25 4.596 4.460 -3.260 1.00 0.00 C ATOM 384 C ILE A 25 4.644 3.634 -2.002 1.00 0.00 C ATOM 385 O ILE A 25 4.948 4.149 -0.928 1.00 0.00 O ATOM 386 CB ILE A 25 6.036 4.725 -3.811 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.838 5.658 -2.878 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.960 5.302 -5.219 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.259 5.932 -3.333 1.00 0.00 C ATOM 0 H ILE A 25 4.344 6.330 -2.398 1.00 0.00 H new ATOM 0 HA ILE A 25 4.067 3.907 -4.037 1.00 0.00 H new ATOM 0 HB ILE A 25 6.564 3.772 -3.849 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.308 6.607 -2.791 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.868 5.217 -1.882 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.968 5.483 -5.593 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.451 4.596 -5.875 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.407 6.241 -5.198 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.748 6.595 -2.620 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.810 4.993 -3.392 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.242 6.405 -4.315 1.00 0.00 H new ATOM 401 N CYS A 26 4.301 2.389 -2.110 1.00 0.00 N ATOM 402 CA CYS A 26 4.323 1.519 -0.971 1.00 0.00 C ATOM 403 C CYS A 26 5.677 0.847 -0.942 1.00 0.00 C ATOM 404 O CYS A 26 5.896 -0.196 -1.569 1.00 0.00 O ATOM 405 CB CYS A 26 3.160 0.519 -1.025 1.00 0.00 C ATOM 406 SG CYS A 26 2.818 -0.356 0.542 1.00 0.00 S ATOM 0 H CYS A 26 4.000 1.948 -2.979 1.00 0.00 H new ATOM 0 HA CYS A 26 4.183 2.077 -0.045 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.259 1.050 -1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.372 -0.220 -1.797 1.00 0.00 H new ATOM 411 N GLY A 27 6.600 1.505 -0.279 1.00 0.00 N ATOM 412 CA GLY A 27 7.976 1.096 -0.280 1.00 0.00 C ATOM 413 C GLY A 27 8.282 0.005 0.706 1.00 0.00 C ATOM 414 O GLY A 27 8.216 -1.177 0.357 1.00 0.00 O ATOM 0 H GLY A 27 6.412 2.340 0.276 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.244 0.755 -1.280 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.603 1.960 -0.059 1.00 0.00 H new ATOM 418 N PRO A 28 8.614 0.370 1.956 1.00 0.00 N ATOM 419 CA PRO A 28 9.003 -0.594 2.984 1.00 0.00 C ATOM 420 C PRO A 28 7.894 -1.585 3.308 1.00 0.00 C ATOM 421 O PRO A 28 8.098 -2.803 3.279 1.00 0.00 O ATOM 422 CB PRO A 28 9.321 0.283 4.214 1.00 0.00 C ATOM 423 CG PRO A 28 8.664 1.595 3.947 1.00 0.00 C ATOM 424 CD PRO A 28 8.656 1.762 2.459 1.00 0.00 C ATOM 0 HA PRO A 28 9.843 -1.208 2.658 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.937 -0.169 5.129 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.397 0.402 4.344 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.650 1.611 4.346 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.208 2.408 4.427 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.792 2.336 2.124 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.544 2.289 2.109 1.00 0.00 H new ATOM 432 N PHE A 29 6.722 -1.056 3.541 1.00 0.00 N ATOM 433 CA PHE A 29 5.576 -1.800 3.969 1.00 0.00 C ATOM 434 C PHE A 29 4.417 -0.839 3.930 1.00 0.00 C ATOM 435 O PHE A 29 3.291 -1.202 3.643 1.00 0.00 O ATOM 436 CB PHE A 29 5.819 -2.288 5.403 1.00 0.00 C ATOM 437 CG PHE A 29 4.774 -3.187 5.964 1.00 0.00 C ATOM 438 CD1 PHE A 29 4.800 -4.537 5.692 1.00 0.00 C ATOM 439 CD2 PHE A 29 3.785 -2.687 6.775 1.00 0.00 C ATOM 440 CE1 PHE A 29 3.847 -5.383 6.219 1.00 0.00 C ATOM 441 CE2 PHE A 29 2.827 -3.520 7.313 1.00 0.00 C ATOM 442 CZ PHE A 29 2.857 -4.873 7.034 1.00 0.00 C ATOM 0 H PHE A 29 6.537 -0.059 3.433 1.00 0.00 H new ATOM 0 HA PHE A 29 5.380 -2.668 3.339 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.775 -2.810 5.432 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.911 -1.418 6.053 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.577 -4.938 5.058 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.757 -1.630 6.994 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.875 -6.439 5.995 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.055 -3.116 7.951 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.108 -5.529 7.452 1.00 0.00 H new ATOM 452 N VAL A 30 4.736 0.412 4.213 1.00 0.00 N ATOM 453 CA VAL A 30 3.785 1.481 4.177 1.00 0.00 C ATOM 454 C VAL A 30 4.035 2.321 2.938 1.00 0.00 C ATOM 455 O VAL A 30 5.032 2.106 2.220 1.00 0.00 O ATOM 456 CB VAL A 30 3.893 2.389 5.440 1.00 0.00 C ATOM 457 CG1 VAL A 30 3.644 1.588 6.701 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.247 3.088 5.517 1.00 0.00 C ATOM 0 H VAL A 30 5.677 0.705 4.476 1.00 0.00 H new ATOM 0 HA VAL A 30 2.785 1.048 4.156 1.00 0.00 H new ATOM 0 HB VAL A 30 3.124 3.157 5.354 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.724 2.242 7.569 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.645 1.154 6.665 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.383 0.791 6.778 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.284 3.712 6.410 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.040 2.341 5.562 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.386 3.711 4.634 1.00 0.00 H new ATOM 468 N CYS A 31 3.175 3.261 2.704 1.00 0.00 N ATOM 469 CA CYS A 31 3.314 4.165 1.614 1.00 0.00 C ATOM 470 C CYS A 31 4.098 5.385 2.046 1.00 0.00 C ATOM 471 O CYS A 31 4.443 5.540 3.221 1.00 0.00 O ATOM 472 CB CYS A 31 1.950 4.502 1.009 1.00 0.00 C ATOM 473 SG CYS A 31 1.188 3.093 0.141 1.00 0.00 S ATOM 0 H CYS A 31 2.345 3.422 3.275 1.00 0.00 H new ATOM 0 HA CYS A 31 3.886 3.690 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.281 4.839 1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.063 5.333 0.312 1.00 0.00 H new ATOM 478 N VAL A 32 4.362 6.233 1.117 1.00 0.00 N ATOM 479 CA VAL A 32 5.221 7.379 1.268 1.00 0.00 C ATOM 480 C VAL A 32 5.321 8.008 -0.094 1.00 0.00 C ATOM 481 O VAL A 32 4.602 7.551 -1.011 1.00 0.00 O ATOM 482 CB VAL A 32 6.655 6.993 1.780 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.334 5.979 0.868 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.529 8.225 1.929 1.00 0.00 C ATOM 0 H VAL A 32 3.970 6.152 0.179 1.00 0.00 H new ATOM 0 HA VAL A 32 4.804 8.057 2.013 1.00 0.00 H new ATOM 0 HB VAL A 32 6.526 6.529 2.758 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.323 5.741 1.261 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.733 5.071 0.823 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.432 6.399 -0.133 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.516 7.930 2.285 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.625 8.722 0.964 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.075 8.909 2.646 1.00 0.00 H new TER 494 VAL A 32