USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 181 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 Set 1.1: A 4 GLN : amide:sc= 0.377 K(o=1.2,f=-2!) USER MOD Set 1.2: A 12 THR OG1 : rot 74:sc= 0.774 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0.399 K(o=0.4,f=-0.31) USER MOD Single : A 18 SER OG : rot 180:sc= -0.204 USER MOD Single : A 29 ASN : amide:sc= -0.464 K(o=-0.46,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 4.065 -0.066 -2.454 1.00 25.00 N ATOM 11 CA CYS A 2 5.502 -0.001 -2.124 1.00 25.00 C ATOM 12 C CYS A 2 6.007 1.443 -2.169 1.00 25.00 C ATOM 13 O CYS A 2 5.319 2.289 -2.736 1.00 25.00 O ATOM 14 CB CYS A 2 6.300 -0.820 -3.116 1.00 25.00 C ATOM 15 SG CYS A 2 5.970 -0.387 -4.842 1.00 25.00 S ATOM 0 HA CYS A 2 5.631 -0.398 -1.117 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.363 -0.687 -2.913 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.077 -1.876 -2.966 1.00 25.00 H new ATOM 20 N PRO A 3 7.153 1.748 -1.534 1.00 25.00 N ATOM 21 CA PRO A 3 7.603 3.158 -1.513 1.00 25.00 C ATOM 22 C PRO A 3 8.234 3.664 -2.822 1.00 25.00 C ATOM 23 O PRO A 3 9.431 3.812 -2.926 1.00 25.00 O ATOM 24 CB PRO A 3 8.615 3.193 -0.374 1.00 25.00 C ATOM 25 CG PRO A 3 9.230 1.821 -0.438 1.00 25.00 C ATOM 26 CD PRO A 3 8.050 0.895 -0.743 1.00 25.00 C ATOM 0 HA PRO A 3 6.750 3.824 -1.383 1.00 25.00 H new ATOM 0 HB2 PRO A 3 9.358 3.977 -0.516 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.136 3.378 0.588 1.00 25.00 H new ATOM 0 HG2 PRO A 3 9.993 1.762 -1.214 1.00 25.00 H new ATOM 0 HG3 PRO A 3 9.711 1.556 0.503 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.364 0.013 -1.301 1.00 25.00 H new ATOM 0 HD3 PRO A 3 7.569 0.541 0.169 1.00 25.00 H new ATOM 34 N GLN A 4 7.402 3.880 -3.808 1.00 25.00 N ATOM 35 CA GLN A 4 7.788 4.516 -5.047 1.00 25.00 C ATOM 36 C GLN A 4 6.938 5.746 -5.245 1.00 25.00 C ATOM 37 O GLN A 4 6.888 6.320 -6.326 1.00 25.00 O ATOM 38 CB GLN A 4 7.590 3.534 -6.202 1.00 25.00 C ATOM 39 CG GLN A 4 8.666 2.357 -6.246 1.00 25.00 C ATOM 40 CD GLN A 4 9.943 2.750 -6.852 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.022 3.793 -7.523 1.00 25.00 O ATOM 42 NE2 GLN A 4 10.974 1.956 -6.657 1.00 25.00 N ATOM 0 H GLN A 4 6.418 3.615 -3.774 1.00 25.00 H new ATOM 0 HA GLN A 4 8.838 4.808 -5.015 1.00 25.00 H new ATOM 0 HB2 GLN A 4 6.593 3.099 -6.128 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.629 4.083 -7.143 1.00 25.00 H new ATOM 0 HG2 GLN A 4 8.848 2.005 -5.231 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.251 1.518 -6.805 1.00 25.00 H new ATOM 0 HE21 GLN A 4 10.867 1.109 -6.099 1.00 25.00 H new ATOM 0 HE22 GLN A 4 11.880 2.188 -7.063 1.00 25.00 H new ATOM 51 N GLY A 5 6.274 6.200 -4.187 1.00 25.00 N ATOM 52 CA GLY A 5 5.501 7.441 -4.308 1.00 25.00 C ATOM 53 C GLY A 5 5.342 8.270 -3.050 1.00 25.00 C ATOM 54 O GLY A 5 4.299 8.881 -2.842 1.00 25.00 O ATOM 0 H GLY A 5 6.250 5.753 -3.270 1.00 25.00 H new ATOM 0 HA2 GLY A 5 5.974 8.063 -5.068 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.507 7.188 -4.676 1.00 25.00 H new ATOM 58 N ARG A 6 6.360 8.278 -2.239 1.00 25.00 N ATOM 59 CA ARG A 6 6.348 9.078 -1.025 1.00 25.00 C ATOM 60 C ARG A 6 7.034 10.428 -1.331 1.00 25.00 C ATOM 61 O ARG A 6 7.573 10.611 -2.408 1.00 25.00 O ATOM 62 CB ARG A 6 7.097 8.367 0.101 1.00 25.00 C ATOM 63 CG ARG A 6 6.526 7.052 0.562 1.00 25.00 C ATOM 64 CD ARG A 6 7.438 6.414 1.640 1.00 25.00 C ATOM 65 NE ARG A 6 6.971 5.107 2.138 1.00 25.00 N ATOM 66 CZ ARG A 6 7.588 4.384 3.075 1.00 25.00 C ATOM 67 NH1 ARG A 6 8.729 4.781 3.633 1.00 25.00 N ATOM 68 NH2 ARG A 6 7.087 3.233 3.430 1.00 25.00 N ATOM 0 H ARG A 6 7.215 7.742 -2.387 1.00 25.00 H new ATOM 0 HA ARG A 6 5.319 9.233 -0.702 1.00 25.00 H new ATOM 0 HB2 ARG A 6 8.123 8.198 -0.225 1.00 25.00 H new ATOM 0 HB3 ARG A 6 7.142 9.039 0.958 1.00 25.00 H new ATOM 0 HG2 ARG A 6 5.526 7.205 0.967 1.00 25.00 H new ATOM 0 HG3 ARG A 6 6.426 6.375 -0.286 1.00 25.00 H new ATOM 0 HD2 ARG A 6 8.440 6.295 1.227 1.00 25.00 H new ATOM 0 HD3 ARG A 6 7.520 7.101 2.482 1.00 25.00 H new ATOM 0 HE ARG A 6 6.113 4.728 1.737 1.00 25.00 H new ATOM 0 HH11 ARG A 6 9.157 5.661 3.347 1.00 25.00 H new ATOM 0 HH12 ARG A 6 9.175 4.205 4.347 1.00 25.00 H new ATOM 0 HH21 ARG A 6 6.231 2.893 2.992 1.00 25.00 H new ATOM 0 HH22 ARG A 6 7.551 2.673 4.145 1.00 25.00 H new ATOM 82 N GLY A 7 7.068 11.297 -0.310 1.00 25.00 N ATOM 83 CA GLY A 7 7.754 12.558 -0.466 1.00 25.00 C ATOM 84 C GLY A 7 9.202 12.399 -0.902 1.00 25.00 C ATOM 85 O GLY A 7 9.604 13.033 -1.839 1.00 25.00 O ATOM 0 H GLY A 7 6.638 11.144 0.602 1.00 25.00 H new ATOM 0 HA2 GLY A 7 7.224 13.165 -1.200 1.00 25.00 H new ATOM 0 HA3 GLY A 7 7.723 13.101 0.478 1.00 25.00 H new ATOM 89 N ASP A 8 10.009 11.634 -0.190 1.00 25.00 N ATOM 90 CA ASP A 8 11.449 11.499 -0.536 1.00 25.00 C ATOM 91 C ASP A 8 11.682 10.236 -1.410 1.00 25.00 C ATOM 92 O ASP A 8 12.827 9.808 -1.609 1.00 25.00 O ATOM 93 CB ASP A 8 12.268 11.485 0.740 1.00 25.00 C ATOM 94 CG ASP A 8 13.743 11.816 0.481 1.00 25.00 C ATOM 95 OD1 ASP A 8 14.000 12.552 -0.463 1.00 25.00 O ATOM 96 OD2 ASP A 8 14.595 11.430 1.318 1.00 25.00 O ATOM 0 H ASP A 8 9.716 11.095 0.625 1.00 25.00 H new ATOM 0 HA ASP A 8 11.773 12.352 -1.132 1.00 25.00 H new ATOM 0 HB2 ASP A 8 11.853 12.206 1.445 1.00 25.00 H new ATOM 0 HB3 ASP A 8 12.194 10.503 1.208 1.00 25.00 H new ATOM 101 N TRP A 9 10.610 9.665 -1.930 1.00 25.00 N ATOM 102 CA TRP A 9 10.737 8.459 -2.764 1.00 25.00 C ATOM 103 C TRP A 9 10.109 8.797 -4.073 1.00 25.00 C ATOM 104 O TRP A 9 8.956 8.487 -4.318 1.00 25.00 O ATOM 105 CB TRP A 9 10.047 7.214 -2.189 1.00 25.00 C ATOM 106 CG TRP A 9 10.816 6.556 -1.116 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.528 5.396 -1.183 1.00 25.00 C ATOM 108 CD2 TRP A 9 10.998 7.051 0.217 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.143 5.116 0.010 1.00 25.00 N ATOM 110 CE2 TRP A 9 11.842 6.130 0.891 1.00 25.00 C ATOM 111 CE3 TRP A 9 10.548 8.189 0.911 1.00 25.00 C ATOM 112 CZ2 TRP A 9 12.225 6.306 2.253 1.00 25.00 C ATOM 113 CZ3 TRP A 9 10.908 8.368 2.261 1.00 25.00 C ATOM 114 CH2 TRP A 9 11.739 7.424 2.918 1.00 25.00 C ATOM 0 H TRP A 9 9.655 10.000 -1.800 1.00 25.00 H new ATOM 0 HA TRP A 9 11.793 8.199 -2.834 1.00 25.00 H new ATOM 0 HB2 TRP A 9 9.068 7.497 -1.802 1.00 25.00 H new ATOM 0 HB3 TRP A 9 9.877 6.499 -2.994 1.00 25.00 H new ATOM 0 HD1 TRP A 9 11.599 4.776 -2.064 1.00 25.00 H new ATOM 0 HE1 TRP A 9 12.722 4.300 0.210 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.930 8.921 0.412 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 12.870 5.596 2.749 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 10.548 9.231 2.801 1.00 25.00 H new ATOM 0 HH2 TRP A 9 11.998 7.578 3.955 1.00 25.00 H new ATOM 125 N ALA A 10 10.892 9.493 -4.866 1.00 25.00 N ATOM 126 CA ALA A 10 10.491 9.849 -6.231 1.00 25.00 C ATOM 127 C ALA A 10 10.405 8.488 -6.973 1.00 25.00 C ATOM 128 O ALA A 10 11.157 7.535 -6.660 1.00 25.00 O ATOM 129 CB ALA A 10 11.582 10.754 -6.874 1.00 25.00 C ATOM 0 H ALA A 10 11.817 9.830 -4.598 1.00 25.00 H new ATOM 0 HA ALA A 10 9.551 10.399 -6.272 1.00 25.00 H new ATOM 0 HB1 ALA A 10 11.284 11.018 -7.889 1.00 25.00 H new ATOM 0 HB2 ALA A 10 11.697 11.662 -6.281 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.530 10.217 -6.903 1.00 25.00 H new ATOM 135 N PRO A 11 9.506 8.375 -7.946 1.00 25.00 N ATOM 136 CA PRO A 11 9.465 7.043 -8.592 1.00 25.00 C ATOM 137 C PRO A 11 10.642 6.726 -9.463 1.00 25.00 C ATOM 138 O PRO A 11 11.494 7.573 -9.757 1.00 25.00 O ATOM 139 CB PRO A 11 8.168 7.116 -9.376 1.00 25.00 C ATOM 140 CG PRO A 11 7.911 8.580 -9.656 1.00 25.00 C ATOM 141 CD PRO A 11 8.498 9.313 -8.483 1.00 25.00 C ATOM 0 HA PRO A 11 9.511 6.233 -7.864 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.245 6.552 -10.306 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.347 6.681 -8.807 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.380 8.891 -10.590 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.844 8.781 -9.753 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.952 10.256 -8.788 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.737 9.551 -7.739 1.00 25.00 H new ATOM 149 N THR A 12 10.749 5.471 -9.856 1.00 25.00 N ATOM 150 CA THR A 12 11.848 4.991 -10.701 1.00 25.00 C ATOM 151 C THR A 12 11.373 4.850 -12.173 1.00 25.00 C ATOM 152 O THR A 12 10.343 4.179 -12.426 1.00 25.00 O ATOM 153 CB THR A 12 12.326 3.633 -10.212 1.00 25.00 C ATOM 154 OG1 THR A 12 12.598 3.760 -8.804 1.00 25.00 O ATOM 155 CG2 THR A 12 13.621 3.157 -10.894 1.00 25.00 C ATOM 0 H THR A 12 10.078 4.746 -9.602 1.00 25.00 H new ATOM 0 HA THR A 12 12.662 5.713 -10.646 1.00 25.00 H new ATOM 0 HB THR A 12 11.549 2.904 -10.443 1.00 25.00 H new ATOM 0 HG1 THR A 12 11.753 3.811 -8.311 1.00 25.00 H new ATOM 0 HG21 THR A 12 13.904 2.182 -10.497 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.458 3.078 -11.969 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.419 3.873 -10.699 1.00 25.00 H new ATOM 163 N SER A 13 12.035 5.487 -13.119 1.00 25.00 N ATOM 164 CA SER A 13 11.615 5.414 -14.509 1.00 25.00 C ATOM 165 C SER A 13 11.833 3.983 -14.954 1.00 25.00 C ATOM 166 O SER A 13 12.847 3.330 -14.605 1.00 25.00 O ATOM 167 CB SER A 13 12.483 6.356 -15.385 1.00 25.00 C ATOM 168 OG SER A 13 13.879 6.012 -15.343 1.00 25.00 O ATOM 0 H SER A 13 12.863 6.059 -12.954 1.00 25.00 H new ATOM 0 HA SER A 13 10.573 5.716 -14.612 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.132 6.314 -16.416 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.355 7.384 -15.046 1.00 25.00 H new ATOM 0 HG SER A 13 14.385 6.630 -15.910 1.00 25.00 H new ATOM 174 N CYS A 14 10.898 3.481 -15.732 1.00 25.00 N ATOM 175 CA CYS A 14 10.943 2.095 -16.135 1.00 25.00 C ATOM 176 C CYS A 14 10.284 1.898 -17.535 1.00 25.00 C ATOM 177 O CYS A 14 9.597 2.766 -18.077 1.00 25.00 O ATOM 178 CB CYS A 14 10.107 1.276 -15.138 1.00 25.00 C ATOM 179 SG CYS A 14 8.450 2.021 -14.970 1.00 25.00 S ATOM 0 H CYS A 14 10.104 4.008 -16.095 1.00 25.00 H new ATOM 0 HA CYS A 14 11.986 1.780 -16.166 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.020 0.245 -15.482 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.604 1.248 -14.168 1.00 25.00 H new ATOM 184 N SER A 15 10.438 0.678 -18.044 1.00 25.00 N ATOM 185 CA SER A 15 9.826 0.272 -19.336 1.00 25.00 C ATOM 186 C SER A 15 9.131 -1.086 -19.140 1.00 25.00 C ATOM 187 O SER A 15 8.396 -1.509 -19.994 1.00 25.00 O ATOM 188 CB SER A 15 10.956 0.121 -20.401 1.00 25.00 C ATOM 189 OG SER A 15 11.947 1.099 -20.269 1.00 25.00 O ATOM 0 H SER A 15 10.980 -0.058 -17.591 1.00 25.00 H new ATOM 0 HA SER A 15 9.104 1.018 -19.668 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.409 -0.866 -20.309 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.521 0.180 -21.399 1.00 25.00 H new ATOM 0 HG SER A 15 12.634 0.964 -20.955 1.00 25.00 H new ATOM 195 N GLN A 16 9.366 -1.752 -18.037 1.00 25.00 N ATOM 196 CA GLN A 16 8.796 -3.084 -17.749 1.00 25.00 C ATOM 197 C GLN A 16 8.644 -3.196 -16.253 1.00 25.00 C ATOM 198 O GLN A 16 9.343 -2.468 -15.496 1.00 25.00 O ATOM 199 CB GLN A 16 9.721 -4.191 -18.282 1.00 25.00 C ATOM 200 CG GLN A 16 11.048 -4.264 -17.595 1.00 25.00 C ATOM 201 CD GLN A 16 12.058 -5.180 -18.288 1.00 25.00 C ATOM 202 OE1 GLN A 16 11.709 -6.100 -19.066 1.00 25.00 O ATOM 203 NE2 GLN A 16 13.354 -4.907 -18.033 1.00 25.00 N ATOM 0 H GLN A 16 9.964 -1.396 -17.291 1.00 25.00 H new ATOM 0 HA GLN A 16 7.830 -3.201 -18.240 1.00 25.00 H new ATOM 0 HB2 GLN A 16 9.217 -5.152 -18.178 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.884 -4.031 -19.348 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.468 -3.260 -17.531 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.898 -4.613 -16.573 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.600 -4.151 -17.394 1.00 25.00 H new ATOM 0 HE22 GLN A 16 14.088 -5.457 -18.479 1.00 25.00 H new ATOM 212 N ASP A 17 7.752 -4.077 -15.811 1.00 25.00 N ATOM 213 CA ASP A 17 7.493 -4.279 -14.375 1.00 25.00 C ATOM 214 C ASP A 17 8.656 -4.875 -13.626 1.00 25.00 C ATOM 215 O ASP A 17 8.764 -4.723 -12.417 1.00 25.00 O ATOM 216 CB ASP A 17 6.313 -5.239 -14.169 1.00 25.00 C ATOM 217 CG ASP A 17 4.959 -4.674 -14.631 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.904 -3.488 -15.034 1.00 25.00 O ATOM 219 OD2 ASP A 17 3.992 -5.432 -14.623 1.00 25.00 O ATOM 0 H ASP A 17 7.190 -4.668 -16.423 1.00 25.00 H new ATOM 0 HA ASP A 17 7.291 -3.281 -13.987 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.512 -6.165 -14.709 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.247 -5.495 -13.112 1.00 25.00 H new ATOM 224 N SER A 18 9.534 -5.613 -14.311 1.00 25.00 N ATOM 225 CA SER A 18 10.696 -6.207 -13.631 1.00 25.00 C ATOM 226 C SER A 18 11.761 -5.144 -13.297 1.00 25.00 C ATOM 227 O SER A 18 12.730 -5.472 -12.567 1.00 25.00 O ATOM 228 CB SER A 18 11.395 -7.230 -14.475 1.00 25.00 C ATOM 229 OG SER A 18 11.874 -6.680 -15.678 1.00 25.00 O ATOM 0 H SER A 18 9.470 -5.812 -15.309 1.00 25.00 H new ATOM 0 HA SER A 18 10.287 -6.665 -12.730 1.00 25.00 H new ATOM 0 HB2 SER A 18 12.227 -7.656 -13.914 1.00 25.00 H new ATOM 0 HB3 SER A 18 10.709 -8.047 -14.697 1.00 25.00 H new ATOM 0 HG SER A 18 12.325 -7.377 -16.200 1.00 25.00 H new ATOM 235 N ASP A 19 11.608 -3.910 -13.806 1.00 25.00 N ATOM 236 CA ASP A 19 12.498 -2.815 -13.403 1.00 25.00 C ATOM 237 C ASP A 19 12.131 -2.376 -11.962 1.00 25.00 C ATOM 238 O ASP A 19 12.893 -1.673 -11.285 1.00 25.00 O ATOM 239 CB ASP A 19 12.309 -1.582 -14.289 1.00 25.00 C ATOM 240 CG ASP A 19 12.773 -1.795 -15.750 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.631 -2.685 -16.009 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.253 -1.107 -16.649 1.00 50.00 O ATOM 0 H ASP A 19 10.891 -3.651 -14.484 1.00 25.00 H new ATOM 0 HA ASP A 19 13.523 -3.178 -13.483 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.256 -1.302 -14.288 1.00 25.00 H new ATOM 0 HB3 ASP A 19 12.862 -0.747 -13.859 1.00 25.00 H new ATOM 247 N CYS A 20 10.964 -2.758 -11.470 1.00 25.00 N ATOM 248 CA CYS A 20 10.442 -2.212 -10.231 1.00 25.00 C ATOM 249 C CYS A 20 10.612 -3.102 -8.966 1.00 25.00 C ATOM 250 O CYS A 20 11.131 -4.227 -9.059 1.00 25.00 O ATOM 251 CB CYS A 20 8.957 -1.873 -10.437 1.00 25.00 C ATOM 252 SG CYS A 20 8.694 -0.823 -11.897 1.00 25.00 S ATOM 0 H CYS A 20 10.358 -3.448 -11.914 1.00 25.00 H new ATOM 0 HA CYS A 20 11.045 -1.329 -10.019 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.386 -2.795 -10.546 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.575 -1.365 -9.552 1.00 25.00 H new ATOM 257 N LEU A 21 10.191 -2.611 -7.807 1.00 25.00 N ATOM 258 CA LEU A 21 10.241 -3.399 -6.604 1.00 25.00 C ATOM 259 C LEU A 21 9.161 -4.492 -6.632 1.00 25.00 C ATOM 260 O LEU A 21 8.270 -4.501 -7.487 1.00 25.00 O ATOM 261 CB LEU A 21 10.015 -2.502 -5.404 1.00 25.00 C ATOM 262 CG LEU A 21 11.089 -1.436 -5.131 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.526 -0.407 -4.110 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.386 -2.033 -4.579 1.00 25.00 C ATOM 0 H LEU A 21 9.813 -1.671 -7.685 1.00 25.00 H new ATOM 0 HA LEU A 21 11.220 -3.872 -6.535 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.058 -1.997 -5.532 1.00 25.00 H new ATOM 0 HB3 LEU A 21 9.927 -3.132 -4.519 1.00 25.00 H new ATOM 0 HG LEU A 21 11.330 -0.959 -6.081 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.279 0.355 -3.908 1.00 25.00 H new ATOM 0 HD12 LEU A 21 9.634 0.065 -4.523 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.269 -0.918 -3.182 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.108 -1.236 -4.405 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.179 -2.547 -3.640 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.795 -2.742 -5.298 1.00 25.00 H new ATOM 276 N ALA A 22 9.273 -5.432 -5.718 1.00 25.00 N ATOM 277 CA ALA A 22 8.347 -6.559 -5.656 1.00 25.00 C ATOM 278 C ALA A 22 6.882 -6.163 -5.387 1.00 25.00 C ATOM 279 O ALA A 22 6.583 -5.595 -4.324 1.00 25.00 O ATOM 280 CB ALA A 22 8.838 -7.560 -4.616 1.00 25.00 C ATOM 0 H ALA A 22 9.998 -5.444 -5.001 1.00 25.00 H new ATOM 0 HA ALA A 22 8.340 -7.012 -6.647 1.00 25.00 H new ATOM 0 HB1 ALA A 22 8.148 -8.403 -4.568 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.829 -7.918 -4.895 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.888 -7.076 -3.641 1.00 25.00 H new ATOM 286 N GLY A 23 5.988 -6.474 -6.327 1.00 25.00 N ATOM 287 CA GLY A 23 4.574 -6.201 -6.141 1.00 25.00 C ATOM 288 C GLY A 23 4.166 -4.884 -6.809 1.00 25.00 C ATOM 289 O GLY A 23 2.967 -4.601 -6.926 1.00 25.00 O ATOM 0 H GLY A 23 6.222 -6.912 -7.218 1.00 25.00 H new ATOM 0 HA2 GLY A 23 3.986 -7.019 -6.557 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.348 -6.156 -5.076 1.00 25.00 H new ATOM 293 N CYS A 24 5.176 -4.139 -7.324 1.00 25.00 N ATOM 294 CA CYS A 24 4.986 -2.859 -7.956 1.00 25.00 C ATOM 295 C CYS A 24 5.145 -3.042 -9.437 1.00 25.00 C ATOM 296 O CYS A 24 5.822 -3.996 -9.856 1.00 25.00 O ATOM 297 CB CYS A 24 6.056 -1.905 -7.466 1.00 25.00 C ATOM 298 SG CYS A 24 6.495 -2.142 -5.714 1.00 25.00 S ATOM 0 H CYS A 24 6.151 -4.437 -7.299 1.00 25.00 H new ATOM 0 HA CYS A 24 3.999 -2.461 -7.721 1.00 25.00 H new ATOM 0 HB2 CYS A 24 6.950 -2.030 -8.076 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.712 -0.881 -7.611 1.00 25.00 H new ATOM 303 N VAL A 25 4.584 -2.150 -10.228 1.00 25.00 N ATOM 304 CA VAL A 25 4.544 -2.281 -11.714 1.00 25.00 C ATOM 305 C VAL A 25 4.994 -0.997 -12.373 1.00 25.00 C ATOM 306 O VAL A 25 5.073 0.046 -11.730 1.00 25.00 O ATOM 307 CB VAL A 25 3.063 -2.583 -12.204 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.651 -3.962 -11.711 1.00 25.00 C ATOM 309 CG2 VAL A 25 2.032 -1.463 -11.670 1.00 25.00 C ATOM 0 H VAL A 25 4.135 -1.303 -9.881 1.00 25.00 H new ATOM 0 HA VAL A 25 5.209 -3.099 -11.989 1.00 25.00 H new ATOM 0 HB VAL A 25 3.038 -2.558 -13.293 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.635 -4.178 -12.042 1.00 25.00 H new ATOM 0 HG12 VAL A 25 3.332 -4.711 -12.115 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.690 -3.986 -10.622 1.00 25.00 H new ATOM 0 HG21 VAL A 25 1.027 -1.697 -12.021 1.00 25.00 H new ATOM 0 HG22 VAL A 25 2.041 -1.450 -10.580 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.330 -0.485 -12.047 1.00 25.00 H new ATOM 319 N CYS A 26 5.242 -1.057 -13.674 1.00 25.00 N ATOM 320 CA CYS A 26 5.590 0.128 -14.442 1.00 25.00 C ATOM 321 C CYS A 26 4.270 0.749 -14.959 1.00 25.00 C ATOM 322 O CYS A 26 3.519 0.114 -15.726 1.00 25.00 O ATOM 323 CB CYS A 26 6.536 -0.248 -15.618 1.00 25.00 C ATOM 324 SG CYS A 26 7.327 1.168 -16.432 1.00 25.00 S ATOM 0 H CYS A 26 5.208 -1.918 -14.220 1.00 25.00 H new ATOM 0 HA CYS A 26 6.123 0.850 -13.823 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.312 -0.916 -15.244 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.967 -0.806 -16.361 1.00 25.00 H new ATOM 329 N GLY A 27 3.964 1.955 -14.482 1.00 25.00 N ATOM 330 CA GLY A 27 2.694 2.582 -14.802 1.00 25.00 C ATOM 331 C GLY A 27 2.692 3.318 -16.153 1.00 25.00 C ATOM 332 O GLY A 27 3.723 3.377 -16.822 1.00 25.00 O ATOM 0 H GLY A 27 4.574 2.508 -13.880 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.915 1.820 -14.812 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.438 3.289 -14.013 1.00 25.00 H new ATOM 336 N PRO A 28 1.575 3.934 -16.571 1.00 25.00 N ATOM 337 CA PRO A 28 1.513 4.598 -17.871 1.00 25.00 C ATOM 338 C PRO A 28 2.243 5.951 -17.905 1.00 25.00 C ATOM 339 O PRO A 28 2.553 6.526 -18.914 1.00 25.00 O ATOM 340 CB PRO A 28 0.023 4.745 -18.118 1.00 25.00 C ATOM 341 CG PRO A 28 -0.573 4.862 -16.759 1.00 25.00 C ATOM 342 CD PRO A 28 0.274 3.989 -15.888 1.00 25.00 C ATOM 0 HA PRO A 28 2.023 4.025 -18.645 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.194 5.625 -18.723 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.377 3.884 -18.654 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.563 5.895 -16.411 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.613 4.534 -16.754 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.370 4.404 -14.885 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.160 2.995 -15.781 1.00 25.00 H new ATOM 350 N ASN A 29 2.546 6.421 -16.705 1.00 25.00 N ATOM 351 CA ASN A 29 3.366 7.629 -16.514 1.00 25.00 C ATOM 352 C ASN A 29 4.871 7.320 -16.787 1.00 25.00 C ATOM 353 O ASN A 29 5.698 8.232 -16.855 1.00 25.00 O ATOM 354 CB ASN A 29 3.179 8.116 -15.046 1.00 25.00 C ATOM 355 CG ASN A 29 3.604 7.089 -14.011 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.902 5.996 -14.332 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.528 7.417 -12.771 1.00 25.00 N ATOM 0 H ASN A 29 2.238 5.986 -15.835 1.00 25.00 H new ATOM 0 HA ASN A 29 3.051 8.403 -17.213 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.755 9.030 -14.898 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.131 8.370 -14.886 1.00 25.00 H new ATOM 0 HD21 ASN A 29 3.727 6.726 -12.048 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.268 8.368 -12.510 1.00 25.00 H new ATOM 364 N GLY A 30 5.170 6.039 -16.966 1.00 25.00 N ATOM 365 CA GLY A 30 6.512 5.607 -17.336 1.00 25.00 C ATOM 366 C GLY A 30 7.409 5.404 -16.164 1.00 25.00 C ATOM 367 O GLY A 30 8.651 5.348 -16.260 1.00 25.00 O ATOM 0 H GLY A 30 4.498 5.279 -16.860 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.444 4.676 -17.899 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.955 6.349 -18.000 1.00 25.00 H new ATOM 371 N PHE A 31 6.755 5.330 -15.027 1.00 25.00 N ATOM 372 CA PHE A 31 7.396 5.221 -13.718 1.00 25.00 C ATOM 373 C PHE A 31 6.863 4.027 -12.937 1.00 25.00 C ATOM 374 O PHE A 31 5.720 3.703 -13.064 1.00 25.00 O ATOM 375 CB PHE A 31 7.087 6.464 -12.891 1.00 25.00 C ATOM 376 CG PHE A 31 7.946 7.644 -13.196 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.302 7.610 -12.924 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.414 8.802 -13.750 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.119 8.741 -13.173 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.209 9.946 -13.972 1.00 25.00 C ATOM 381 CZ PHE A 31 9.565 9.911 -13.704 1.00 25.00 C ATOM 0 H PHE A 31 5.736 5.344 -14.976 1.00 25.00 H new ATOM 0 HA PHE A 31 8.466 5.107 -13.890 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.044 6.740 -13.050 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.194 6.217 -11.835 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.743 6.712 -12.517 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.368 8.827 -14.017 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.175 8.700 -12.952 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.758 10.851 -14.352 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.186 10.772 -13.901 1.00 25.00 H new ATOM 391 N CYS A 32 7.727 3.436 -12.131 1.00 25.00 N ATOM 392 CA CYS A 32 7.349 2.360 -11.212 1.00 25.00 C ATOM 393 C CYS A 32 6.349 2.898 -10.194 1.00 25.00 C ATOM 394 O CYS A 32 6.443 4.066 -9.787 1.00 25.00 O ATOM 395 CB CYS A 32 8.524 1.828 -10.461 1.00 25.00 C ATOM 396 SG CYS A 32 9.684 0.910 -11.514 1.00 25.00 S ATOM 0 H CYS A 32 8.715 3.685 -12.090 1.00 25.00 H new ATOM 0 HA CYS A 32 6.920 1.556 -11.810 1.00 25.00 H new ATOM 0 HB2 CYS A 32 9.050 2.656 -9.987 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.172 1.175 -9.662 1.00 25.00 H new ATOM 401 N GLY A 33 5.455 2.048 -9.733 1.00 25.00 N ATOM 402 CA GLY A 33 4.471 2.434 -8.724 1.00 25.00 C ATOM 403 C GLY A 33 3.534 1.341 -8.383 1.00 25.00 C ATOM 404 O GLY A 33 3.800 0.167 -8.743 1.00 50.00 O ATOM 405 OXT GLY A 33 2.556 1.632 -7.628 1.00 50.00 O ATOM 0 H GLY A 33 5.384 1.078 -10.039 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.991 2.754 -7.821 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.904 3.291 -9.087 1.00 25.00 H new