USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 186 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= 0.286 K(o=0.61,f=-5.8!) USER MOD Set 1.2: A 12 THR OG1 : rot 74:sc= 0.322 USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.223 (180deg=0) 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= -0.193 X(o=-0.19,f=-0.59) USER MOD Single : A 18 SER OG : rot -24:sc= 0.109 USER MOD Single : A 29 ASN : amide:sc= -0.364 K(o=-0.36,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.732 -1.161 -2.199 1.00 25.00 N ATOM 2 CA GLY A 1 1.629 -0.187 -2.776 1.00 25.00 C ATOM 3 C GLY A 1 3.052 -0.453 -2.297 1.00 25.00 C ATOM 4 O GLY A 1 3.225 -1.331 -1.456 1.00 25.00 O ATOM 0 H1 GLY A 1 0.293 -1.721 -2.958 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.265 -1.792 -1.567 1.00 25.00 H new ATOM 0 H3 GLY A 1 -0.009 -0.672 -1.657 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.586 -0.238 -3.864 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.321 0.819 -2.491 1.00 25.00 H new ATOM 10 N CYS A 2 4.029 0.355 -2.755 1.00 25.00 N ATOM 11 CA CYS A 2 5.447 0.207 -2.377 1.00 25.00 C ATOM 12 C CYS A 2 6.107 1.593 -2.337 1.00 25.00 C ATOM 13 O CYS A 2 5.471 2.535 -2.815 1.00 25.00 O ATOM 14 CB CYS A 2 6.162 -0.660 -3.409 1.00 25.00 C ATOM 15 SG CYS A 2 5.558 -0.418 -5.106 1.00 25.00 S ATOM 0 H CYS A 2 3.856 1.128 -3.397 1.00 25.00 H new ATOM 0 HA CYS A 2 5.515 -0.263 -1.396 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.229 -0.442 -3.378 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.043 -1.708 -3.136 1.00 25.00 H new ATOM 20 N PRO A 3 7.287 1.759 -1.730 1.00 25.00 N ATOM 21 CA PRO A 3 7.832 3.139 -1.662 1.00 25.00 C ATOM 22 C PRO A 3 8.467 3.668 -2.964 1.00 25.00 C ATOM 23 O PRO A 3 9.669 3.786 -3.089 1.00 25.00 O ATOM 24 CB PRO A 3 8.839 3.051 -0.527 1.00 25.00 C ATOM 25 CG PRO A 3 9.364 1.692 -0.666 1.00 25.00 C ATOM 26 CD PRO A 3 8.164 0.819 -1.007 1.00 25.00 C ATOM 0 HA PRO A 3 7.035 3.865 -1.501 1.00 25.00 H new ATOM 0 HB2 PRO A 3 9.625 3.800 -0.624 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.369 3.206 0.444 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.119 1.643 -1.450 1.00 25.00 H new ATOM 0 HG3 PRO A 3 9.840 1.360 0.257 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.444 -0.034 -1.626 1.00 25.00 H new ATOM 0 HD3 PRO A 3 7.684 0.420 -0.113 1.00 25.00 H new ATOM 34 N GLN A 4 7.620 3.898 -3.939 1.00 25.00 N ATOM 35 CA GLN A 4 7.998 4.510 -5.191 1.00 25.00 C ATOM 36 C GLN A 4 7.155 5.751 -5.383 1.00 25.00 C ATOM 37 O GLN A 4 7.201 6.393 -6.403 1.00 25.00 O ATOM 38 CB GLN A 4 7.755 3.511 -6.323 1.00 25.00 C ATOM 39 CG GLN A 4 8.832 2.350 -6.423 1.00 25.00 C ATOM 40 CD GLN A 4 10.024 2.735 -7.163 1.00 25.00 C ATOM 41 OE1 GLN A 4 9.994 3.663 -7.999 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.127 2.059 -6.903 1.00 25.00 N ATOM 0 H GLN A 4 6.630 3.660 -3.883 1.00 25.00 H new ATOM 0 HA GLN A 4 9.052 4.787 -5.191 1.00 25.00 H new ATOM 0 HB2 GLN A 4 6.770 3.064 -6.190 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.735 4.052 -7.269 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.120 2.043 -5.418 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.378 1.483 -6.903 1.00 25.00 H new ATOM 0 HE21 GLN A 4 11.114 1.307 -6.214 1.00 25.00 H new ATOM 0 HE22 GLN A 4 11.993 2.288 -7.391 1.00 25.00 H new ATOM 51 N GLY A 5 6.370 6.105 -4.375 1.00 25.00 N ATOM 52 CA GLY A 5 5.545 7.309 -4.461 1.00 25.00 C ATOM 53 C GLY A 5 5.259 7.946 -3.138 1.00 25.00 C ATOM 54 O GLY A 5 4.110 8.123 -2.745 1.00 25.00 O ATOM 0 H GLY A 5 6.285 5.588 -3.500 1.00 25.00 H new ATOM 0 HA2 GLY A 5 6.045 8.035 -5.102 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.601 7.056 -4.943 1.00 25.00 H new ATOM 58 N ARG A 6 6.320 8.259 -2.428 1.00 25.00 N ATOM 59 CA ARG A 6 6.203 8.874 -1.106 1.00 25.00 C ATOM 60 C ARG A 6 6.839 10.260 -1.231 1.00 25.00 C ATOM 61 O ARG A 6 7.149 10.652 -2.340 1.00 25.00 O ATOM 62 CB ARG A 6 6.869 8.017 -0.007 1.00 25.00 C ATOM 63 CG ARG A 6 6.563 6.503 -0.136 1.00 25.00 C ATOM 64 CD ARG A 6 5.037 6.205 -0.094 1.00 25.00 C ATOM 65 NE ARG A 6 4.405 6.552 1.192 1.00 25.00 N ATOM 66 CZ ARG A 6 3.218 7.110 1.339 1.00 25.00 C ATOM 67 NH1 ARG A 6 2.450 7.415 0.314 1.00 25.00 N ATOM 68 NH2 ARG A 6 2.788 7.365 2.569 1.00 25.00 N ATOM 0 H ARG A 6 7.279 8.101 -2.737 1.00 25.00 H new ATOM 0 HA ARG A 6 5.160 8.952 -0.798 1.00 25.00 H new ATOM 0 HB2 ARG A 6 7.948 8.166 -0.044 1.00 25.00 H new ATOM 0 HB3 ARG A 6 6.533 8.366 0.969 1.00 25.00 H new ATOM 0 HG2 ARG A 6 6.979 6.129 -1.072 1.00 25.00 H new ATOM 0 HG3 ARG A 6 7.059 5.964 0.671 1.00 25.00 H new ATOM 0 HD2 ARG A 6 4.545 6.759 -0.893 1.00 25.00 H new ATOM 0 HD3 ARG A 6 4.876 5.146 -0.295 1.00 25.00 H new ATOM 0 HE ARG A 6 4.930 6.343 2.041 1.00 25.00 H new ATOM 0 HH11 ARG A 6 2.766 7.221 -0.636 1.00 25.00 H new ATOM 0 HH12 ARG A 6 1.539 7.846 0.470 1.00 25.00 H new ATOM 0 HH21 ARG A 6 3.371 7.130 3.372 1.00 25.00 H new ATOM 0 HH22 ARG A 6 1.874 7.796 2.711 1.00 25.00 H new ATOM 82 N GLY A 7 7.039 10.938 -0.080 1.00 25.00 N ATOM 83 CA GLY A 7 7.619 12.265 -0.131 1.00 25.00 C ATOM 84 C GLY A 7 9.004 12.266 -0.764 1.00 25.00 C ATOM 85 O GLY A 7 9.171 12.802 -1.820 1.00 25.00 O ATOM 0 H GLY A 7 6.813 10.592 0.853 1.00 25.00 H new ATOM 0 HA2 GLY A 7 6.962 12.925 -0.698 1.00 25.00 H new ATOM 0 HA3 GLY A 7 7.683 12.670 0.879 1.00 25.00 H new ATOM 89 N ASP A 8 10.002 11.725 -0.081 1.00 25.00 N ATOM 90 CA ASP A 8 11.383 11.724 -0.611 1.00 25.00 C ATOM 91 C ASP A 8 11.622 10.486 -1.530 1.00 25.00 C ATOM 92 O ASP A 8 12.753 10.278 -2.013 1.00 25.00 O ATOM 93 CB ASP A 8 12.399 11.770 0.517 1.00 25.00 C ATOM 94 CG ASP A 8 12.463 13.191 1.189 1.00 25.00 C ATOM 95 OD1 ASP A 8 12.554 14.213 0.476 1.00 25.00 O ATOM 96 OD2 ASP A 8 12.378 13.223 2.439 1.00 25.00 O ATOM 0 H ASP A 8 9.897 11.283 0.832 1.00 25.00 H new ATOM 0 HA ASP A 8 11.514 12.622 -1.214 1.00 25.00 H new ATOM 0 HB2 ASP A 8 12.141 11.024 1.269 1.00 25.00 H new ATOM 0 HB3 ASP A 8 13.383 11.506 0.130 1.00 25.00 H new ATOM 101 N TRP A 9 10.586 9.706 -1.765 1.00 25.00 N ATOM 102 CA TRP A 9 10.716 8.535 -2.625 1.00 25.00 C ATOM 103 C TRP A 9 10.077 8.877 -3.931 1.00 25.00 C ATOM 104 O TRP A 9 8.911 8.573 -4.162 1.00 25.00 O ATOM 105 CB TRP A 9 10.059 7.266 -2.070 1.00 25.00 C ATOM 106 CG TRP A 9 10.856 6.626 -1.011 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.595 5.483 -1.091 1.00 25.00 C ATOM 108 CD2 TRP A 9 11.051 7.118 0.327 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.231 5.215 0.088 1.00 25.00 N ATOM 110 CE2 TRP A 9 11.931 6.220 0.976 1.00 25.00 C ATOM 111 CE3 TRP A 9 10.575 8.236 1.034 1.00 25.00 C ATOM 112 CZ2 TRP A 9 12.350 6.409 2.318 1.00 25.00 C ATOM 113 CZ3 TRP A 9 10.967 8.432 2.373 1.00 25.00 C ATOM 114 CH2 TRP A 9 11.852 7.513 3.000 1.00 25.00 C ATOM 0 H TRP A 9 9.653 9.854 -1.380 1.00 25.00 H new ATOM 0 HA TRP A 9 11.778 8.306 -2.712 1.00 25.00 H new ATOM 0 HB2 TRP A 9 9.074 7.515 -1.676 1.00 25.00 H new ATOM 0 HB3 TRP A 9 9.907 6.556 -2.883 1.00 25.00 H new ATOM 0 HD1 TRP A 9 11.668 4.867 -1.975 1.00 25.00 H new ATOM 0 HE1 TRP A 9 12.826 4.408 0.277 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.913 8.941 0.553 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 13.032 5.719 2.793 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 10.594 9.283 2.924 1.00 25.00 H new ATOM 0 HH2 TRP A 9 12.143 7.676 4.027 1.00 25.00 H new ATOM 125 N ALA A 10 10.876 9.561 -4.745 1.00 25.00 N ATOM 126 CA ALA A 10 10.490 9.890 -6.099 1.00 25.00 C ATOM 127 C ALA A 10 10.486 8.547 -6.873 1.00 25.00 C ATOM 128 O ALA A 10 11.234 7.598 -6.541 1.00 25.00 O ATOM 129 CB ALA A 10 11.527 10.860 -6.727 1.00 25.00 C ATOM 0 H ALA A 10 11.802 9.897 -4.480 1.00 25.00 H new ATOM 0 HA ALA A 10 9.517 10.380 -6.133 1.00 25.00 H new ATOM 0 HB1 ALA A 10 11.228 11.102 -7.747 1.00 25.00 H new ATOM 0 HB2 ALA A 10 11.574 11.775 -6.136 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.508 10.385 -6.740 1.00 25.00 H new ATOM 135 N PRO A 11 9.633 8.456 -7.907 1.00 25.00 N ATOM 136 CA PRO A 11 9.600 7.153 -8.584 1.00 25.00 C ATOM 137 C PRO A 11 10.769 6.844 -9.465 1.00 25.00 C ATOM 138 O PRO A 11 11.597 7.695 -9.778 1.00 25.00 O ATOM 139 CB PRO A 11 8.327 7.276 -9.427 1.00 25.00 C ATOM 140 CG PRO A 11 8.121 8.729 -9.678 1.00 25.00 C ATOM 141 CD PRO A 11 8.637 9.416 -8.444 1.00 25.00 C ATOM 0 HA PRO A 11 9.629 6.340 -7.859 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.430 6.732 -10.366 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.472 6.849 -8.903 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.661 9.056 -10.566 1.00 25.00 H new ATOM 0 HG3 PRO A 11 7.068 8.955 -9.844 1.00 25.00 H new ATOM 0 HD2 PRO A 11 9.093 10.378 -8.680 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.838 9.609 -7.728 1.00 25.00 H new ATOM 149 N THR A 12 10.903 5.585 -9.853 1.00 25.00 N ATOM 150 CA THR A 12 11.994 5.143 -10.738 1.00 25.00 C ATOM 151 C THR A 12 11.458 4.964 -12.182 1.00 25.00 C ATOM 152 O THR A 12 10.401 4.297 -12.381 1.00 25.00 O ATOM 153 CB THR A 12 12.547 3.809 -10.254 1.00 25.00 C ATOM 154 OG1 THR A 12 12.807 3.974 -8.856 1.00 25.00 O ATOM 155 CG2 THR A 12 13.867 3.398 -10.916 1.00 25.00 C ATOM 0 H THR A 12 10.268 4.838 -9.571 1.00 25.00 H new ATOM 0 HA THR A 12 12.782 5.896 -10.724 1.00 25.00 H new ATOM 0 HB THR A 12 11.819 3.035 -10.497 1.00 25.00 H new ATOM 0 HG1 THR A 12 11.959 3.985 -8.365 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.191 2.438 -10.515 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.723 3.312 -11.993 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.627 4.152 -10.711 1.00 25.00 H new ATOM 163 N SER A 13 12.088 5.563 -13.167 1.00 25.00 N ATOM 164 CA SER A 13 11.614 5.457 -14.533 1.00 25.00 C ATOM 165 C SER A 13 11.848 4.008 -14.955 1.00 25.00 C ATOM 166 O SER A 13 12.892 3.390 -14.632 1.00 25.00 O ATOM 167 CB SER A 13 12.418 6.402 -15.464 1.00 25.00 C ATOM 168 OG SER A 13 13.829 6.119 -15.498 1.00 25.00 O ATOM 0 H SER A 13 12.929 6.128 -13.051 1.00 25.00 H new ATOM 0 HA SER A 13 10.563 5.737 -14.602 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.017 6.328 -16.475 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.271 7.431 -15.137 1.00 25.00 H new ATOM 0 HG SER A 13 14.274 6.748 -16.103 1.00 25.00 H new ATOM 174 N CYS A 14 10.900 3.472 -15.677 1.00 25.00 N ATOM 175 CA CYS A 14 10.937 2.069 -16.051 1.00 25.00 C ATOM 176 C CYS A 14 10.322 1.873 -17.459 1.00 25.00 C ATOM 177 O CYS A 14 9.614 2.746 -17.983 1.00 25.00 O ATOM 178 CB CYS A 14 10.060 1.264 -15.071 1.00 25.00 C ATOM 179 SG CYS A 14 8.364 1.950 -14.987 1.00 25.00 S ATOM 0 H CYS A 14 10.087 3.982 -16.023 1.00 25.00 H new ATOM 0 HA CYS A 14 11.975 1.737 -16.034 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.019 0.222 -15.387 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.511 1.278 -14.079 1.00 25.00 H new ATOM 184 N SER A 15 10.517 0.678 -18.000 1.00 25.00 N ATOM 185 CA SER A 15 9.935 0.270 -19.304 1.00 25.00 C ATOM 186 C SER A 15 9.275 -1.104 -19.138 1.00 25.00 C ATOM 187 O SER A 15 8.633 -1.560 -20.041 1.00 25.00 O ATOM 188 CB SER A 15 11.056 0.177 -20.375 1.00 25.00 C ATOM 189 OG SER A 15 11.800 1.361 -20.454 1.00 25.00 O ATOM 0 H SER A 15 11.082 -0.048 -17.559 1.00 25.00 H new ATOM 0 HA SER A 15 9.197 1.006 -19.624 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.720 -0.654 -20.135 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.613 -0.039 -21.347 1.00 25.00 H new ATOM 0 HG SER A 15 12.497 1.265 -21.137 1.00 25.00 H new ATOM 195 N GLN A 16 9.412 -1.730 -18.000 1.00 25.00 N ATOM 196 CA GLN A 16 8.814 -3.045 -17.717 1.00 25.00 C ATOM 197 C GLN A 16 8.632 -3.178 -16.223 1.00 25.00 C ATOM 198 O GLN A 16 9.339 -2.478 -15.448 1.00 25.00 O ATOM 199 CB GLN A 16 9.703 -4.172 -18.254 1.00 25.00 C ATOM 200 CG GLN A 16 11.024 -4.292 -17.546 1.00 25.00 C ATOM 201 CD GLN A 16 11.970 -5.295 -18.192 1.00 25.00 C ATOM 202 OE1 GLN A 16 11.541 -6.295 -18.825 1.00 25.00 O ATOM 203 NE2 GLN A 16 13.280 -5.027 -18.060 1.00 25.00 N ATOM 0 H GLN A 16 9.947 -1.350 -17.219 1.00 25.00 H new ATOM 0 HA GLN A 16 7.848 -3.123 -18.215 1.00 25.00 H new ATOM 0 HB2 GLN A 16 9.167 -5.117 -18.167 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.884 -4.005 -19.316 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.505 -3.314 -17.522 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.847 -4.585 -16.511 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.582 -4.205 -17.538 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.972 -5.646 -18.482 1.00 25.00 H new ATOM 212 N ASP A 17 7.754 -4.085 -15.802 1.00 25.00 N ATOM 213 CA ASP A 17 7.525 -4.364 -14.366 1.00 25.00 C ATOM 214 C ASP A 17 8.754 -4.918 -13.695 1.00 25.00 C ATOM 215 O ASP A 17 8.940 -4.762 -12.500 1.00 25.00 O ATOM 216 CB ASP A 17 6.390 -5.393 -14.161 1.00 25.00 C ATOM 217 CG ASP A 17 5.011 -4.876 -14.586 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.863 -3.685 -14.949 1.00 25.00 O ATOM 219 OD2 ASP A 17 4.110 -5.706 -14.625 1.00 25.00 O ATOM 0 H ASP A 17 7.181 -4.648 -16.431 1.00 25.00 H new ATOM 0 HA ASP A 17 7.257 -3.405 -13.922 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.621 -6.295 -14.728 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.354 -5.678 -13.109 1.00 25.00 H new ATOM 224 N SER A 18 9.590 -5.624 -14.459 1.00 25.00 N ATOM 225 CA SER A 18 10.823 -6.218 -13.904 1.00 25.00 C ATOM 226 C SER A 18 11.815 -5.137 -13.404 1.00 25.00 C ATOM 227 O SER A 18 12.736 -5.465 -12.618 1.00 25.00 O ATOM 228 CB SER A 18 11.533 -7.123 -14.950 1.00 25.00 C ATOM 229 OG SER A 18 12.753 -7.724 -14.423 1.00 25.00 O ATOM 0 H SER A 18 9.445 -5.801 -15.453 1.00 25.00 H new ATOM 0 HA SER A 18 10.516 -6.825 -13.052 1.00 25.00 H new ATOM 0 HB2 SER A 18 10.851 -7.911 -15.269 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.774 -6.533 -15.834 1.00 25.00 H new ATOM 0 HG SER A 18 13.101 -7.171 -13.692 1.00 25.00 H new ATOM 235 N ASP A 19 11.678 -3.896 -13.882 1.00 25.00 N ATOM 236 CA ASP A 19 12.545 -2.815 -13.409 1.00 25.00 C ATOM 237 C ASP A 19 12.160 -2.392 -11.961 1.00 25.00 C ATOM 238 O ASP A 19 12.942 -1.763 -11.237 1.00 25.00 O ATOM 239 CB ASP A 19 12.433 -1.564 -14.288 1.00 25.00 C ATOM 240 CG ASP A 19 12.882 -1.796 -15.724 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.706 -2.722 -15.972 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.397 -1.101 -16.639 1.00 50.00 O ATOM 0 H ASP A 19 10.989 -3.619 -14.582 1.00 25.00 H new ATOM 0 HA ASP A 19 13.562 -3.205 -13.447 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.399 -1.220 -14.289 1.00 25.00 H new ATOM 0 HB3 ASP A 19 13.034 -0.766 -13.851 1.00 25.00 H new ATOM 247 N CYS A 20 10.952 -2.692 -11.536 1.00 25.00 N ATOM 248 CA CYS A 20 10.428 -2.175 -10.297 1.00 25.00 C ATOM 249 C CYS A 20 10.582 -3.083 -9.048 1.00 25.00 C ATOM 250 O CYS A 20 11.021 -4.251 -9.149 1.00 25.00 O ATOM 251 CB CYS A 20 8.945 -1.798 -10.480 1.00 25.00 C ATOM 252 SG CYS A 20 8.741 -0.708 -11.917 1.00 25.00 S ATOM 0 H CYS A 20 10.308 -3.301 -12.041 1.00 25.00 H new ATOM 0 HA CYS A 20 11.049 -1.306 -10.081 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.348 -2.700 -10.612 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.576 -1.300 -9.583 1.00 25.00 H new ATOM 257 N LEU A 21 10.234 -2.549 -7.889 1.00 25.00 N ATOM 258 CA LEU A 21 10.263 -3.347 -6.690 1.00 25.00 C ATOM 259 C LEU A 21 9.127 -4.371 -6.724 1.00 25.00 C ATOM 260 O LEU A 21 8.225 -4.331 -7.579 1.00 25.00 O ATOM 261 CB LEU A 21 10.125 -2.455 -5.493 1.00 25.00 C ATOM 262 CG LEU A 21 11.307 -1.478 -5.234 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.842 -0.377 -4.218 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.554 -2.189 -4.700 1.00 25.00 C ATOM 0 H LEU A 21 9.934 -1.583 -7.760 1.00 25.00 H new ATOM 0 HA LEU A 21 11.212 -3.879 -6.628 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.212 -1.869 -5.604 1.00 25.00 H new ATOM 0 HB3 LEU A 21 9.997 -3.081 -4.610 1.00 25.00 H new ATOM 0 HG LEU A 21 11.585 -1.029 -6.188 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.664 0.314 -4.029 1.00 25.00 H new ATOM 0 HD12 LEU A 21 9.997 0.170 -4.636 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.542 -0.849 -3.282 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.347 -1.459 -4.537 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.316 -2.682 -3.758 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.888 -2.932 -5.424 1.00 25.00 H new ATOM 276 N ALA A 22 9.191 -5.342 -5.831 1.00 25.00 N ATOM 277 CA ALA A 22 8.189 -6.387 -5.753 1.00 25.00 C ATOM 278 C ALA A 22 6.812 -5.855 -5.358 1.00 25.00 C ATOM 279 O ALA A 22 6.703 -5.140 -4.338 1.00 25.00 O ATOM 280 CB ALA A 22 8.660 -7.475 -4.796 1.00 25.00 C ATOM 0 H ALA A 22 9.938 -5.428 -5.141 1.00 25.00 H new ATOM 0 HA ALA A 22 8.070 -6.812 -6.750 1.00 25.00 H new ATOM 0 HB1 ALA A 22 7.906 -8.260 -4.738 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.597 -7.898 -5.159 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.814 -7.047 -3.806 1.00 25.00 H new ATOM 286 N GLY A 23 5.771 -6.197 -6.129 1.00 25.00 N ATOM 287 CA GLY A 23 4.416 -5.766 -5.803 1.00 25.00 C ATOM 288 C GLY A 23 4.068 -4.427 -6.442 1.00 25.00 C ATOM 289 O GLY A 23 2.963 -3.923 -6.292 1.00 25.00 O ATOM 0 H GLY A 23 5.845 -6.765 -6.973 1.00 25.00 H new ATOM 0 HA2 GLY A 23 3.706 -6.522 -6.138 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.312 -5.688 -4.721 1.00 25.00 H new ATOM 293 N CYS A 24 5.033 -3.913 -7.247 1.00 25.00 N ATOM 294 CA CYS A 24 4.893 -2.687 -7.979 1.00 25.00 C ATOM 295 C CYS A 24 4.869 -3.078 -9.432 1.00 25.00 C ATOM 296 O CYS A 24 5.308 -4.188 -9.773 1.00 25.00 O ATOM 297 CB CYS A 24 6.103 -1.789 -7.751 1.00 25.00 C ATOM 298 SG CYS A 24 6.745 -1.746 -6.042 1.00 25.00 S ATOM 0 H CYS A 24 5.935 -4.368 -7.389 1.00 25.00 H new ATOM 0 HA CYS A 24 3.997 -2.150 -7.666 1.00 25.00 H new ATOM 0 HB2 CYS A 24 6.905 -2.116 -8.413 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.840 -0.773 -8.047 1.00 25.00 H new ATOM 303 N VAL A 25 4.433 -2.169 -10.295 1.00 25.00 N ATOM 304 CA VAL A 25 4.390 -2.363 -11.761 1.00 25.00 C ATOM 305 C VAL A 25 4.938 -1.105 -12.418 1.00 25.00 C ATOM 306 O VAL A 25 5.124 -0.072 -11.755 1.00 25.00 O ATOM 307 CB VAL A 25 2.878 -2.570 -12.260 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.386 -3.943 -11.853 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.928 -1.438 -11.643 1.00 25.00 C ATOM 0 H VAL A 25 4.090 -1.254 -10.002 1.00 25.00 H new ATOM 0 HA VAL A 25 4.976 -3.243 -12.025 1.00 25.00 H new ATOM 0 HB VAL A 25 2.851 -2.490 -13.347 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.360 -4.078 -12.194 1.00 25.00 H new ATOM 0 HG12 VAL A 25 3.021 -4.706 -12.304 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.423 -4.036 -10.768 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.906 -1.591 -11.990 1.00 25.00 H new ATOM 0 HG22 VAL A 25 1.954 -1.495 -10.555 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.276 -0.456 -11.963 1.00 25.00 H new ATOM 319 N CYS A 26 5.150 -1.162 -13.722 1.00 25.00 N ATOM 320 CA CYS A 26 5.545 0.020 -14.462 1.00 25.00 C ATOM 321 C CYS A 26 4.220 0.678 -14.903 1.00 25.00 C ATOM 322 O CYS A 26 3.370 0.027 -15.531 1.00 25.00 O ATOM 323 CB CYS A 26 6.439 -0.350 -15.664 1.00 25.00 C ATOM 324 SG CYS A 26 7.310 1.053 -16.472 1.00 25.00 S ATOM 0 H CYS A 26 5.056 -2.008 -14.285 1.00 25.00 H new ATOM 0 HA CYS A 26 6.144 0.703 -13.860 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.184 -1.072 -15.330 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.823 -0.850 -16.411 1.00 25.00 H new ATOM 329 N GLY A 27 4.005 1.932 -14.514 1.00 25.00 N ATOM 330 CA GLY A 27 2.735 2.579 -14.742 1.00 25.00 C ATOM 331 C GLY A 27 2.628 3.303 -16.086 1.00 25.00 C ATOM 332 O GLY A 27 3.625 3.349 -16.835 1.00 25.00 O ATOM 0 H GLY A 27 4.698 2.512 -14.041 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.944 1.832 -14.682 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.557 3.297 -13.941 1.00 25.00 H new ATOM 336 N PRO A 28 1.483 3.955 -16.400 1.00 25.00 N ATOM 337 CA PRO A 28 1.349 4.632 -17.687 1.00 25.00 C ATOM 338 C PRO A 28 2.095 5.985 -17.744 1.00 25.00 C ATOM 339 O PRO A 28 2.363 6.606 -18.760 1.00 25.00 O ATOM 340 CB PRO A 28 -0.160 4.824 -17.822 1.00 25.00 C ATOM 341 CG PRO A 28 -0.662 4.950 -16.439 1.00 25.00 C ATOM 342 CD PRO A 28 0.238 4.049 -15.620 1.00 25.00 C ATOM 0 HA PRO A 28 1.793 4.055 -18.498 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.392 5.714 -18.407 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.620 3.978 -18.332 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.611 5.982 -16.092 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.705 4.640 -16.366 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.422 4.467 -14.630 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.212 3.067 -15.473 1.00 25.00 H new ATOM 350 N ASN A 29 2.483 6.419 -16.553 1.00 25.00 N ATOM 351 CA ASN A 29 3.343 7.601 -16.358 1.00 25.00 C ATOM 352 C ASN A 29 4.826 7.268 -16.721 1.00 25.00 C ATOM 353 O ASN A 29 5.674 8.145 -16.839 1.00 25.00 O ATOM 354 CB ASN A 29 3.212 8.030 -14.881 1.00 25.00 C ATOM 355 CG ASN A 29 3.583 6.935 -13.882 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.892 5.847 -14.245 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.457 7.199 -12.642 1.00 25.00 N ATOM 0 H ASN A 29 2.213 5.964 -15.681 1.00 25.00 H new ATOM 0 HA ASN A 29 3.032 8.415 -17.013 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.849 8.897 -14.707 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.186 8.346 -14.694 1.00 25.00 H new ATOM 0 HD21 ASN A 29 3.622 6.472 -11.946 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.191 8.138 -12.345 1.00 25.00 H new ATOM 364 N GLY A 30 5.097 5.991 -16.893 1.00 25.00 N ATOM 365 CA GLY A 30 6.429 5.559 -17.303 1.00 25.00 C ATOM 366 C GLY A 30 7.380 5.389 -16.159 1.00 25.00 C ATOM 367 O GLY A 30 8.624 5.391 -16.294 1.00 25.00 O ATOM 0 H GLY A 30 4.424 5.236 -16.758 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.347 4.614 -17.840 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.840 6.288 -18.001 1.00 25.00 H new ATOM 371 N PHE A 31 6.770 5.301 -15.003 1.00 25.00 N ATOM 372 CA PHE A 31 7.448 5.237 -13.716 1.00 25.00 C ATOM 373 C PHE A 31 6.924 4.035 -12.950 1.00 25.00 C ATOM 374 O PHE A 31 5.775 3.677 -13.141 1.00 25.00 O ATOM 375 CB PHE A 31 7.153 6.483 -12.895 1.00 25.00 C ATOM 376 CG PHE A 31 8.004 7.643 -13.209 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.372 7.644 -12.899 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.465 8.776 -13.805 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.172 8.787 -13.149 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.238 9.925 -14.028 1.00 25.00 C ATOM 381 CZ PHE A 31 9.590 9.935 -13.720 1.00 25.00 C ATOM 0 H PHE A 31 5.754 5.270 -14.921 1.00 25.00 H new ATOM 0 HA PHE A 31 8.522 5.160 -13.887 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.110 6.763 -13.047 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.268 6.241 -11.838 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.821 6.763 -12.465 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.427 8.772 -14.104 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.223 8.777 -12.903 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.777 10.809 -14.443 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.189 10.812 -13.916 1.00 25.00 H new ATOM 391 N CYS A 32 7.761 3.459 -12.099 1.00 25.00 N ATOM 392 CA CYS A 32 7.344 2.391 -11.169 1.00 25.00 C ATOM 393 C CYS A 32 6.289 2.907 -10.200 1.00 25.00 C ATOM 394 O CYS A 32 6.342 4.083 -9.821 1.00 25.00 O ATOM 395 CB CYS A 32 8.495 1.882 -10.385 1.00 25.00 C ATOM 396 SG CYS A 32 9.709 1.005 -11.393 1.00 25.00 S ATOM 0 H CYS A 32 8.747 3.710 -12.025 1.00 25.00 H new ATOM 0 HA CYS A 32 6.932 1.581 -11.772 1.00 25.00 H new ATOM 0 HB2 CYS A 32 8.984 2.718 -9.884 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.129 1.214 -9.606 1.00 25.00 H new ATOM 401 N GLY A 33 5.391 2.043 -9.767 1.00 25.00 N ATOM 402 CA GLY A 33 4.376 2.421 -8.792 1.00 25.00 C ATOM 403 C GLY A 33 3.477 1.280 -8.509 1.00 25.00 C ATOM 404 O GLY A 33 3.783 0.146 -8.952 1.00 50.00 O ATOM 405 OXT GLY A 33 2.453 1.481 -7.807 1.00 50.00 O ATOM 0 H GLY A 33 5.341 1.071 -10.074 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.854 2.752 -7.870 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.796 3.263 -9.170 1.00 25.00 H new TER 409 GLY A 33