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= 0.604 K(o=1.3,f=-3.8!) USER MOD Set 1.2: A 12 THR OG1 : rot 71:sc= 0.699 USER MOD Single : A 1 GLY N :NH3+ -110:sc= 0.167 (180deg=0) USER MOD Single : A 13 SER OG : rot 25:sc= 0.921 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0.191 X(o=0.19,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.322 USER MOD Single : A 29 ASN : amide:sc= -0.516 K(o=-0.52,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.256 0.615 -0.813 1.00 25.00 N ATOM 2 CA GLY A 1 2.084 0.523 -1.979 1.00 25.00 C ATOM 3 C GLY A 1 3.561 0.612 -1.594 1.00 25.00 C ATOM 4 O GLY A 1 3.850 0.950 -0.456 1.00 25.00 O ATOM 0 H1 GLY A 1 0.813 -0.307 -0.628 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.837 0.890 0.005 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.516 1.330 -0.968 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.893 -0.418 -2.495 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.834 1.325 -2.674 1.00 25.00 H new ATOM 10 N CYS A 2 4.474 0.295 -2.503 1.00 25.00 N ATOM 11 CA CYS A 2 5.921 0.320 -2.239 1.00 25.00 C ATOM 12 C CYS A 2 6.512 1.727 -2.188 1.00 25.00 C ATOM 13 O CYS A 2 5.854 2.649 -2.653 1.00 25.00 O ATOM 14 CB CYS A 2 6.620 -0.490 -3.320 1.00 25.00 C ATOM 15 SG CYS A 2 6.016 -0.181 -5.007 1.00 25.00 S ATOM 0 H CYS A 2 4.237 0.010 -3.453 1.00 25.00 H new ATOM 0 HA CYS A 2 6.079 -0.109 -1.250 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.688 -0.273 -3.285 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.503 -1.550 -3.095 1.00 25.00 H new ATOM 20 N PRO A 3 7.719 1.902 -1.606 1.00 25.00 N ATOM 21 CA PRO A 3 8.270 3.280 -1.542 1.00 25.00 C ATOM 22 C PRO A 3 8.865 3.802 -2.871 1.00 25.00 C ATOM 23 O PRO A 3 10.059 4.013 -3.004 1.00 25.00 O ATOM 24 CB PRO A 3 9.340 3.182 -0.447 1.00 25.00 C ATOM 25 CG PRO A 3 9.868 1.814 -0.631 1.00 25.00 C ATOM 26 CD PRO A 3 8.626 0.955 -0.926 1.00 25.00 C ATOM 0 HA PRO A 3 7.483 4.004 -1.333 1.00 25.00 H new ATOM 0 HB2 PRO A 3 10.117 3.936 -0.571 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.916 3.322 0.547 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.583 1.772 -1.453 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.388 1.466 0.262 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.867 0.102 -1.560 1.00 25.00 H new ATOM 0 HD3 PRO A 3 8.184 0.558 -0.012 1.00 25.00 H new ATOM 34 N GLN A 4 7.998 3.929 -3.851 1.00 25.00 N ATOM 35 CA GLN A 4 8.279 4.530 -5.123 1.00 25.00 C ATOM 36 C GLN A 4 7.260 5.631 -5.266 1.00 25.00 C ATOM 37 O GLN A 4 6.842 5.994 -6.360 1.00 25.00 O ATOM 38 CB GLN A 4 8.106 3.480 -6.228 1.00 25.00 C ATOM 39 CG GLN A 4 9.277 2.427 -6.285 1.00 25.00 C ATOM 40 CD GLN A 4 10.475 2.918 -6.978 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.425 3.943 -7.682 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.575 2.193 -6.843 1.00 25.00 N ATOM 0 H GLN A 4 7.036 3.599 -3.773 1.00 25.00 H new ATOM 0 HA GLN A 4 9.296 4.915 -5.197 1.00 25.00 H new ATOM 0 HB2 GLN A 4 7.163 2.955 -6.075 1.00 25.00 H new ATOM 0 HB3 GLN A 4 8.036 3.986 -7.191 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.547 2.141 -5.269 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.921 1.527 -6.786 1.00 25.00 H new ATOM 0 HE21 GLN A 4 11.568 1.360 -6.254 1.00 25.00 H new ATOM 0 HE22 GLN A 4 12.430 2.468 -7.328 1.00 25.00 H new ATOM 51 N GLY A 5 6.803 6.132 -4.132 1.00 25.00 N ATOM 52 CA GLY A 5 5.846 7.208 -4.161 1.00 25.00 C ATOM 53 C GLY A 5 5.589 7.838 -2.821 1.00 25.00 C ATOM 54 O GLY A 5 4.458 7.914 -2.343 1.00 25.00 O ATOM 0 H GLY A 5 7.076 5.815 -3.201 1.00 25.00 H new ATOM 0 HA2 GLY A 5 6.199 7.976 -4.849 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.904 6.831 -4.560 1.00 25.00 H new ATOM 58 N ARG A 6 6.662 8.315 -2.228 1.00 25.00 N ATOM 59 CA ARG A 6 6.581 8.979 -0.943 1.00 25.00 C ATOM 60 C ARG A 6 7.212 10.363 -1.121 1.00 25.00 C ATOM 61 O ARG A 6 7.805 10.621 -2.160 1.00 25.00 O ATOM 62 CB ARG A 6 7.296 8.180 0.168 1.00 25.00 C ATOM 63 CG ARG A 6 6.855 6.724 0.304 1.00 25.00 C ATOM 64 CD ARG A 6 5.353 6.557 0.598 1.00 25.00 C ATOM 65 NE ARG A 6 5.071 5.132 0.972 1.00 25.00 N ATOM 66 CZ ARG A 6 3.880 4.596 1.186 1.00 25.00 C ATOM 67 NH1 ARG A 6 2.780 5.307 1.047 1.00 25.00 N ATOM 68 NH2 ARG A 6 3.815 3.343 1.513 1.00 25.00 N ATOM 0 H ARG A 6 7.604 8.256 -2.616 1.00 25.00 H new ATOM 0 HA ARG A 6 5.541 9.060 -0.626 1.00 25.00 H new ATOM 0 HB2 ARG A 6 8.369 8.202 -0.023 1.00 25.00 H new ATOM 0 HB3 ARG A 6 7.131 8.684 1.120 1.00 25.00 H new ATOM 0 HG2 ARG A 6 7.097 6.193 -0.616 1.00 25.00 H new ATOM 0 HG3 ARG A 6 7.427 6.253 1.104 1.00 25.00 H new ATOM 0 HD2 ARG A 6 5.054 7.222 1.408 1.00 25.00 H new ATOM 0 HD3 ARG A 6 4.767 6.837 -0.277 1.00 25.00 H new ATOM 0 HE ARG A 6 5.877 4.515 1.071 1.00 25.00 H new ATOM 0 HH11 ARG A 6 2.838 6.287 0.770 1.00 25.00 H new ATOM 0 HH12 ARG A 6 1.870 4.878 1.216 1.00 25.00 H new ATOM 0 HH21 ARG A 6 4.670 2.794 1.600 1.00 25.00 H new ATOM 0 HH22 ARG A 6 2.909 2.907 1.683 1.00 25.00 H new ATOM 82 N GLY A 7 7.096 11.196 -0.077 1.00 25.00 N ATOM 83 CA GLY A 7 7.643 12.545 -0.155 1.00 25.00 C ATOM 84 C GLY A 7 9.070 12.620 -0.661 1.00 25.00 C ATOM 85 O GLY A 7 9.353 13.448 -1.502 1.00 25.00 O ATOM 0 H GLY A 7 6.640 10.963 0.805 1.00 25.00 H new ATOM 0 HA2 GLY A 7 7.008 13.143 -0.809 1.00 25.00 H new ATOM 0 HA3 GLY A 7 7.598 12.999 0.835 1.00 25.00 H new ATOM 89 N ASP A 8 9.981 11.824 -0.119 1.00 25.00 N ATOM 90 CA ASP A 8 11.389 11.862 -0.565 1.00 25.00 C ATOM 91 C ASP A 8 11.706 10.632 -1.459 1.00 25.00 C ATOM 92 O ASP A 8 12.878 10.343 -1.727 1.00 25.00 O ATOM 93 CB ASP A 8 12.302 11.930 0.648 1.00 25.00 C ATOM 94 CG ASP A 8 13.713 12.399 0.281 1.00 25.00 C ATOM 95 OD1 ASP A 8 13.809 13.388 -0.437 1.00 25.00 O ATOM 96 OD2 ASP A 8 14.693 11.832 0.811 1.00 25.00 O ATOM 0 H ASP A 8 9.786 11.149 0.621 1.00 25.00 H new ATOM 0 HA ASP A 8 11.560 12.753 -1.170 1.00 25.00 H new ATOM 0 HB2 ASP A 8 11.875 12.610 1.385 1.00 25.00 H new ATOM 0 HB3 ASP A 8 12.357 10.947 1.115 1.00 25.00 H new ATOM 101 N TRP A 9 10.682 9.932 -1.910 1.00 25.00 N ATOM 102 CA TRP A 9 10.896 8.732 -2.735 1.00 25.00 C ATOM 103 C TRP A 9 10.174 8.959 -4.027 1.00 25.00 C ATOM 104 O TRP A 9 9.039 8.524 -4.195 1.00 25.00 O ATOM 105 CB TRP A 9 10.371 7.437 -2.106 1.00 25.00 C ATOM 106 CG TRP A 9 11.247 6.874 -1.058 1.00 25.00 C ATOM 107 CD1 TRP A 9 12.054 5.776 -1.149 1.00 25.00 C ATOM 108 CD2 TRP A 9 11.450 7.392 0.266 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.741 5.554 0.014 1.00 25.00 N ATOM 110 CE2 TRP A 9 12.404 6.548 0.904 1.00 25.00 C ATOM 111 CE3 TRP A 9 10.928 8.486 0.984 1.00 25.00 C ATOM 112 CZ2 TRP A 9 12.847 6.782 2.233 1.00 25.00 C ATOM 113 CZ3 TRP A 9 11.356 8.709 2.321 1.00 25.00 C ATOM 114 CH2 TRP A 9 12.306 7.857 2.923 1.00 25.00 C ATOM 0 H TRP A 9 9.704 10.159 -1.729 1.00 25.00 H new ATOM 0 HA TRP A 9 11.971 8.597 -2.855 1.00 25.00 H new ATOM 0 HB2 TRP A 9 9.387 7.627 -1.678 1.00 25.00 H new ATOM 0 HB3 TRP A 9 10.238 6.693 -2.891 1.00 25.00 H new ATOM 0 HD1 TRP A 9 12.140 5.158 -2.031 1.00 25.00 H new ATOM 0 HE1 TRP A 9 13.389 4.786 0.190 1.00 25.00 H new ATOM 0 HE3 TRP A 9 10.210 9.148 0.523 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 13.584 6.141 2.693 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 10.950 9.538 2.881 1.00 25.00 H new ATOM 0 HH2 TRP A 9 12.618 8.045 3.940 1.00 25.00 H new ATOM 125 N ALA A 10 10.842 9.691 -4.913 1.00 25.00 N ATOM 126 CA ALA A 10 10.333 9.949 -6.248 1.00 25.00 C ATOM 127 C ALA A 10 10.422 8.587 -7.007 1.00 25.00 C ATOM 128 O ALA A 10 11.292 7.741 -6.724 1.00 25.00 O ATOM 129 CB ALA A 10 11.211 11.020 -6.935 1.00 25.00 C ATOM 0 H ALA A 10 11.748 10.119 -4.723 1.00 25.00 H new ATOM 0 HA ALA A 10 9.309 10.324 -6.237 1.00 25.00 H new ATOM 0 HB1 ALA A 10 10.830 11.215 -7.937 1.00 25.00 H new ATOM 0 HB2 ALA A 10 11.185 11.941 -6.352 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.238 10.661 -7.001 1.00 25.00 H new ATOM 135 N PRO A 11 9.506 8.362 -7.963 1.00 25.00 N ATOM 136 CA PRO A 11 9.555 7.050 -8.629 1.00 25.00 C ATOM 137 C PRO A 11 10.689 6.838 -9.598 1.00 25.00 C ATOM 138 O PRO A 11 11.419 7.743 -9.983 1.00 25.00 O ATOM 139 CB PRO A 11 8.198 7.015 -9.318 1.00 25.00 C ATOM 140 CG PRO A 11 7.822 8.427 -9.586 1.00 25.00 C ATOM 141 CD PRO A 11 8.389 9.210 -8.442 1.00 25.00 C ATOM 0 HA PRO A 11 9.745 6.246 -7.918 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.249 6.445 -10.246 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.455 6.529 -8.686 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.230 8.769 -10.537 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.740 8.542 -9.643 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.739 10.192 -8.762 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.647 9.375 -7.661 1.00 25.00 H new ATOM 149 N THR A 12 10.907 5.583 -9.967 1.00 25.00 N ATOM 150 CA THR A 12 11.982 5.222 -10.901 1.00 25.00 C ATOM 151 C THR A 12 11.424 5.062 -12.341 1.00 25.00 C ATOM 152 O THR A 12 10.399 4.337 -12.544 1.00 25.00 O ATOM 153 CB THR A 12 12.614 3.903 -10.470 1.00 25.00 C ATOM 154 OG1 THR A 12 12.934 4.020 -9.082 1.00 25.00 O ATOM 155 CG2 THR A 12 13.922 3.557 -11.214 1.00 25.00 C ATOM 0 H THR A 12 10.356 4.791 -9.637 1.00 25.00 H new ATOM 0 HA THR A 12 12.727 6.017 -10.891 1.00 25.00 H new ATOM 0 HB THR A 12 11.897 3.114 -10.696 1.00 25.00 H new ATOM 0 HG1 THR A 12 12.108 4.017 -8.555 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.307 2.605 -10.849 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.724 3.483 -12.283 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.660 4.339 -11.035 1.00 25.00 H new ATOM 163 N SER A 13 12.047 5.682 -13.317 1.00 25.00 N ATOM 164 CA SER A 13 11.635 5.535 -14.713 1.00 25.00 C ATOM 165 C SER A 13 11.896 4.104 -15.105 1.00 25.00 C ATOM 166 O SER A 13 13.009 3.564 -14.940 1.00 25.00 O ATOM 167 CB SER A 13 12.453 6.425 -15.600 1.00 25.00 C ATOM 168 OG SER A 13 11.886 7.698 -15.627 1.00 25.00 O ATOM 0 H SER A 13 12.847 6.299 -13.178 1.00 25.00 H new ATOM 0 HA SER A 13 10.584 5.804 -14.821 1.00 25.00 H new ATOM 0 HB2 SER A 13 13.478 6.479 -15.234 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.496 6.012 -16.608 1.00 25.00 H new ATOM 0 HG SER A 13 11.367 7.842 -14.808 1.00 25.00 H new ATOM 174 N CYS A 14 10.887 3.515 -15.700 1.00 25.00 N ATOM 175 CA CYS A 14 10.953 2.131 -16.083 1.00 25.00 C ATOM 176 C CYS A 14 10.376 1.923 -17.493 1.00 25.00 C ATOM 177 O CYS A 14 9.699 2.794 -18.059 1.00 25.00 O ATOM 178 CB CYS A 14 10.073 1.311 -15.126 1.00 25.00 C ATOM 179 SG CYS A 14 8.384 2.018 -15.050 1.00 25.00 S ATOM 0 H CYS A 14 10.007 3.978 -15.929 1.00 25.00 H new ATOM 0 HA CYS A 14 11.998 1.822 -16.054 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.026 0.275 -15.462 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.516 1.303 -14.130 1.00 25.00 H new ATOM 184 N SER A 15 10.549 0.698 -17.989 1.00 25.00 N ATOM 185 CA SER A 15 9.964 0.283 -19.279 1.00 25.00 C ATOM 186 C SER A 15 9.166 -1.014 -19.013 1.00 25.00 C ATOM 187 O SER A 15 8.326 -1.360 -19.793 1.00 25.00 O ATOM 188 CB SER A 15 11.107 -0.025 -20.312 1.00 25.00 C ATOM 189 OG SER A 15 12.106 0.953 -20.361 1.00 25.00 O ATOM 0 H SER A 15 11.089 -0.030 -17.522 1.00 25.00 H new ATOM 0 HA SER A 15 9.329 1.071 -19.685 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.562 -0.983 -20.060 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.668 -0.132 -21.304 1.00 25.00 H new ATOM 0 HG SER A 15 12.783 0.696 -21.021 1.00 25.00 H new ATOM 195 N GLN A 16 9.474 -1.730 -17.958 1.00 25.00 N ATOM 196 CA GLN A 16 8.852 -3.042 -17.660 1.00 25.00 C ATOM 197 C GLN A 16 8.712 -3.212 -16.159 1.00 25.00 C ATOM 198 O GLN A 16 9.403 -2.516 -15.361 1.00 25.00 O ATOM 199 CB GLN A 16 9.697 -4.179 -18.274 1.00 25.00 C ATOM 200 CG GLN A 16 11.015 -4.438 -17.581 1.00 25.00 C ATOM 201 CD GLN A 16 12.150 -4.750 -18.543 1.00 25.00 C ATOM 202 OE1 GLN A 16 12.104 -5.699 -19.346 1.00 25.00 O ATOM 203 NE2 GLN A 16 13.207 -3.926 -18.483 1.00 25.00 N ATOM 0 H GLN A 16 10.164 -1.437 -17.266 1.00 25.00 H new ATOM 0 HA GLN A 16 7.857 -3.084 -18.104 1.00 25.00 H new ATOM 0 HB2 GLN A 16 9.109 -5.097 -18.260 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.893 -3.942 -19.320 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.282 -3.565 -16.986 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.896 -5.271 -16.889 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.216 -3.156 -17.814 1.00 25.00 H new ATOM 0 HE22 GLN A 16 14.001 -4.069 -19.106 1.00 25.00 H new ATOM 212 N ASP A 17 7.839 -4.126 -15.766 1.00 25.00 N ATOM 213 CA ASP A 17 7.553 -4.381 -14.324 1.00 25.00 C ATOM 214 C ASP A 17 8.747 -4.945 -13.569 1.00 25.00 C ATOM 215 O ASP A 17 8.832 -4.780 -12.361 1.00 25.00 O ATOM 216 CB ASP A 17 6.415 -5.396 -14.136 1.00 25.00 C ATOM 217 CG ASP A 17 5.044 -4.883 -14.617 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.922 -3.673 -14.944 1.00 25.00 O ATOM 219 OD2 ASP A 17 4.142 -5.698 -14.726 1.00 25.00 O ATOM 0 H ASP A 17 7.307 -4.713 -16.408 1.00 25.00 H new ATOM 0 HA ASP A 17 7.284 -3.402 -13.928 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.662 -6.310 -14.677 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.345 -5.659 -13.081 1.00 25.00 H new ATOM 224 N SER A 18 9.666 -5.651 -14.238 1.00 25.00 N ATOM 225 CA SER A 18 10.833 -6.181 -13.526 1.00 25.00 C ATOM 226 C SER A 18 11.821 -5.060 -13.174 1.00 25.00 C ATOM 227 O SER A 18 12.757 -5.303 -12.379 1.00 25.00 O ATOM 228 CB SER A 18 11.586 -7.230 -14.322 1.00 25.00 C ATOM 229 OG SER A 18 12.164 -6.720 -15.494 1.00 25.00 O ATOM 0 H SER A 18 9.629 -5.863 -15.235 1.00 25.00 H new ATOM 0 HA SER A 18 10.435 -6.644 -12.623 1.00 25.00 H new ATOM 0 HB2 SER A 18 12.367 -7.661 -13.696 1.00 25.00 H new ATOM 0 HB3 SER A 18 10.904 -8.039 -14.583 1.00 25.00 H new ATOM 0 HG SER A 18 12.637 -7.438 -15.965 1.00 25.00 H new ATOM 235 N ASP A 19 11.647 -3.861 -13.752 1.00 25.00 N ATOM 236 CA ASP A 19 12.461 -2.716 -13.292 1.00 25.00 C ATOM 237 C ASP A 19 11.992 -2.287 -11.883 1.00 25.00 C ATOM 238 O ASP A 19 12.712 -1.614 -11.129 1.00 25.00 O ATOM 239 CB ASP A 19 12.299 -1.489 -14.196 1.00 25.00 C ATOM 240 CG ASP A 19 12.780 -1.733 -15.639 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.745 -2.506 -15.844 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.204 -1.131 -16.582 1.00 50.00 O ATOM 0 H ASP A 19 10.986 -3.659 -14.502 1.00 25.00 H new ATOM 0 HA ASP A 19 13.500 -3.045 -13.303 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.250 -1.195 -14.214 1.00 25.00 H new ATOM 0 HB3 ASP A 19 12.857 -0.655 -13.770 1.00 25.00 H new ATOM 247 N CYS A 20 10.784 -2.669 -11.506 1.00 25.00 N ATOM 248 CA CYS A 20 10.200 -2.211 -10.269 1.00 25.00 C ATOM 249 C CYS A 20 10.350 -3.188 -9.075 1.00 25.00 C ATOM 250 O CYS A 20 10.799 -4.336 -9.239 1.00 25.00 O ATOM 251 CB CYS A 20 8.717 -1.867 -10.495 1.00 25.00 C ATOM 252 SG CYS A 20 8.542 -0.755 -11.922 1.00 25.00 S ATOM 0 H CYS A 20 10.190 -3.299 -12.046 1.00 25.00 H new ATOM 0 HA CYS A 20 10.766 -1.324 -9.982 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.146 -2.780 -10.664 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.306 -1.394 -9.603 1.00 25.00 H new ATOM 257 N LEU A 21 10.019 -2.702 -7.895 1.00 25.00 N ATOM 258 CA LEU A 21 10.100 -3.516 -6.730 1.00 25.00 C ATOM 259 C LEU A 21 8.998 -4.566 -6.758 1.00 25.00 C ATOM 260 O LEU A 21 8.091 -4.532 -7.615 1.00 25.00 O ATOM 261 CB LEU A 21 9.952 -2.648 -5.511 1.00 25.00 C ATOM 262 CG LEU A 21 11.036 -1.560 -5.331 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.586 -0.545 -4.255 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.385 -2.147 -4.938 1.00 25.00 C ATOM 0 H LEU A 21 9.694 -1.749 -7.732 1.00 25.00 H new ATOM 0 HA LEU A 21 11.066 -4.021 -6.701 1.00 25.00 H new ATOM 0 HB2 LEU A 21 8.977 -2.162 -5.549 1.00 25.00 H new ATOM 0 HB3 LEU A 21 9.955 -3.288 -4.629 1.00 25.00 H new ATOM 0 HG LEU A 21 11.158 -1.063 -6.293 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.353 0.219 -4.132 1.00 25.00 H new ATOM 0 HD12 LEU A 21 9.653 -0.075 -4.565 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.434 -1.062 -3.308 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.112 -1.343 -4.824 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.287 -2.685 -3.995 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.723 -2.834 -5.714 1.00 25.00 H new ATOM 276 N ALA A 22 9.073 -5.539 -5.878 1.00 25.00 N ATOM 277 CA ALA A 22 8.088 -6.612 -5.829 1.00 25.00 C ATOM 278 C ALA A 22 6.649 -6.122 -5.624 1.00 25.00 C ATOM 279 O ALA A 22 6.379 -5.400 -4.635 1.00 25.00 O ATOM 280 CB ALA A 22 8.476 -7.636 -4.766 1.00 25.00 C ATOM 0 H ALA A 22 9.811 -5.615 -5.178 1.00 25.00 H new ATOM 0 HA ALA A 22 8.098 -7.086 -6.810 1.00 25.00 H new ATOM 0 HB1 ALA A 22 7.732 -8.432 -4.739 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.452 -8.058 -5.007 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.522 -7.149 -3.792 1.00 25.00 H new ATOM 286 N GLY A 23 5.730 -6.502 -6.517 1.00 25.00 N ATOM 287 CA GLY A 23 4.327 -6.155 -6.353 1.00 25.00 C ATOM 288 C GLY A 23 3.966 -4.814 -6.995 1.00 25.00 C ATOM 289 O GLY A 23 2.778 -4.520 -7.169 1.00 25.00 O ATOM 0 H GLY A 23 5.937 -7.047 -7.354 1.00 25.00 H new ATOM 0 HA2 GLY A 23 3.710 -6.940 -6.791 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.089 -6.119 -5.290 1.00 25.00 H new ATOM 293 N CYS A 24 4.994 -4.061 -7.426 1.00 25.00 N ATOM 294 CA CYS A 24 4.837 -2.787 -8.072 1.00 25.00 C ATOM 295 C CYS A 24 4.982 -3.045 -9.554 1.00 25.00 C ATOM 296 O CYS A 24 5.607 -4.034 -9.930 1.00 25.00 O ATOM 297 CB CYS A 24 5.931 -1.850 -7.589 1.00 25.00 C ATOM 298 SG CYS A 24 6.280 -2.032 -5.806 1.00 25.00 S ATOM 0 H CYS A 24 5.968 -4.345 -7.323 1.00 25.00 H new ATOM 0 HA CYS A 24 3.873 -2.328 -7.850 1.00 25.00 H new ATOM 0 HB2 CYS A 24 6.843 -2.041 -8.155 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.638 -0.820 -7.794 1.00 25.00 H new ATOM 303 N VAL A 25 4.432 -2.170 -10.375 1.00 25.00 N ATOM 304 CA VAL A 25 4.421 -2.312 -11.847 1.00 25.00 C ATOM 305 C VAL A 25 4.938 -1.056 -12.492 1.00 25.00 C ATOM 306 O VAL A 25 5.017 -0.005 -11.853 1.00 25.00 O ATOM 307 CB VAL A 25 2.923 -2.548 -12.370 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.444 -3.925 -11.942 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.935 -1.416 -11.818 1.00 25.00 C ATOM 0 H VAL A 25 3.969 -1.322 -10.048 1.00 25.00 H new ATOM 0 HA VAL A 25 5.052 -3.162 -12.107 1.00 25.00 H new ATOM 0 HB VAL A 25 2.921 -2.489 -13.458 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.426 -4.083 -12.298 1.00 25.00 H new ATOM 0 HG12 VAL A 25 3.099 -4.686 -12.366 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.463 -3.995 -10.854 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.927 -1.601 -12.188 1.00 25.00 H new ATOM 0 HG22 VAL A 25 1.931 -1.437 -10.728 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.274 -0.438 -12.161 1.00 25.00 H new ATOM 319 N CYS A 26 5.222 -1.117 -13.783 1.00 25.00 N ATOM 320 CA CYS A 26 5.611 0.074 -14.530 1.00 25.00 C ATOM 321 C CYS A 26 4.291 0.731 -14.994 1.00 25.00 C ATOM 322 O CYS A 26 3.509 0.144 -15.758 1.00 25.00 O ATOM 323 CB CYS A 26 6.521 -0.280 -15.730 1.00 25.00 C ATOM 324 SG CYS A 26 7.334 1.123 -16.539 1.00 25.00 S ATOM 0 H CYS A 26 5.191 -1.974 -14.336 1.00 25.00 H new ATOM 0 HA CYS A 26 6.195 0.755 -13.911 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.289 -0.974 -15.388 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.923 -0.808 -16.473 1.00 25.00 H new ATOM 329 N GLY A 27 4.006 1.923 -14.461 1.00 25.00 N ATOM 330 CA GLY A 27 2.722 2.558 -14.679 1.00 25.00 C ATOM 331 C GLY A 27 2.613 3.310 -16.011 1.00 25.00 C ATOM 332 O GLY A 27 3.603 3.376 -16.755 1.00 25.00 O ATOM 0 H GLY A 27 4.650 2.458 -13.879 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.942 1.798 -14.638 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.531 3.256 -13.864 1.00 25.00 H new ATOM 336 N PRO A 28 1.479 3.953 -16.318 1.00 25.00 N ATOM 337 CA PRO A 28 1.323 4.648 -17.599 1.00 25.00 C ATOM 338 C PRO A 28 2.087 5.979 -17.693 1.00 25.00 C ATOM 339 O PRO A 28 2.299 6.572 -18.726 1.00 25.00 O ATOM 340 CB PRO A 28 -0.184 4.858 -17.697 1.00 25.00 C ATOM 341 CG PRO A 28 -0.651 4.976 -16.283 1.00 25.00 C ATOM 342 CD PRO A 28 0.248 4.059 -15.511 1.00 25.00 C ATOM 0 HA PRO A 28 1.745 4.068 -18.420 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.421 5.756 -18.267 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.667 4.022 -18.204 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.573 6.002 -15.924 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.696 4.682 -16.185 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.461 4.459 -14.520 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.215 3.082 -15.368 1.00 25.00 H new ATOM 350 N ASN A 29 2.534 6.429 -16.531 1.00 25.00 N ATOM 351 CA ASN A 29 3.386 7.629 -16.416 1.00 25.00 C ATOM 352 C ASN A 29 4.880 7.257 -16.740 1.00 25.00 C ATOM 353 O ASN A 29 5.743 8.120 -16.819 1.00 25.00 O ATOM 354 CB ASN A 29 3.267 8.176 -14.982 1.00 25.00 C ATOM 355 CG ASN A 29 3.707 7.194 -13.917 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.954 6.067 -14.187 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.740 7.601 -12.711 1.00 25.00 N ATOM 0 H ASN A 29 2.324 5.983 -15.638 1.00 25.00 H new ATOM 0 HA ASN A 29 3.062 8.390 -17.126 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.866 9.082 -14.898 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.231 8.460 -14.796 1.00 25.00 H new ATOM 0 HD21 ASN A 29 3.982 6.954 -11.961 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.525 8.574 -12.495 1.00 25.00 H new ATOM 364 N GLY A 30 5.118 5.962 -16.904 1.00 25.00 N ATOM 365 CA GLY A 30 6.435 5.468 -17.298 1.00 25.00 C ATOM 366 C GLY A 30 7.359 5.311 -16.135 1.00 25.00 C ATOM 367 O GLY A 30 8.607 5.320 -16.255 1.00 25.00 O ATOM 0 H GLY A 30 4.417 5.233 -16.771 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.323 4.508 -17.801 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.877 6.156 -18.019 1.00 25.00 H new ATOM 371 N PHE A 31 6.733 5.227 -14.983 1.00 25.00 N ATOM 372 CA PHE A 31 7.423 5.152 -13.705 1.00 25.00 C ATOM 373 C PHE A 31 6.875 4.001 -12.887 1.00 25.00 C ATOM 374 O PHE A 31 5.711 3.676 -12.982 1.00 25.00 O ATOM 375 CB PHE A 31 7.156 6.405 -12.887 1.00 25.00 C ATOM 376 CG PHE A 31 7.947 7.592 -13.288 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.302 7.679 -12.932 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.385 8.645 -13.999 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.067 8.825 -13.261 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.143 9.810 -14.306 1.00 25.00 C ATOM 381 CZ PHE A 31 9.474 9.901 -13.955 1.00 25.00 C ATOM 0 H PHE A 31 5.716 5.208 -14.901 1.00 25.00 H new ATOM 0 HA PHE A 31 8.486 5.030 -13.914 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.097 6.651 -12.961 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.360 6.187 -11.839 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.767 6.862 -12.401 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.357 8.579 -14.324 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.108 8.875 -12.979 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.670 10.633 -14.820 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.051 10.779 -14.206 1.00 25.00 H new ATOM 391 N CYS A 32 7.723 3.414 -12.072 1.00 25.00 N ATOM 392 CA CYS A 32 7.317 2.349 -11.132 1.00 25.00 C ATOM 393 C CYS A 32 6.305 2.847 -10.094 1.00 25.00 C ATOM 394 O CYS A 32 6.404 3.975 -9.632 1.00 25.00 O ATOM 395 CB CYS A 32 8.501 1.840 -10.382 1.00 25.00 C ATOM 396 SG CYS A 32 9.622 0.902 -11.438 1.00 25.00 S ATOM 0 H CYS A 32 8.715 3.648 -12.029 1.00 25.00 H new ATOM 0 HA CYS A 32 6.862 1.565 -11.737 1.00 25.00 H new ATOM 0 HB2 CYS A 32 9.038 2.679 -9.940 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.165 1.208 -9.560 1.00 25.00 H new ATOM 401 N GLY A 33 5.410 1.965 -9.691 1.00 25.00 N ATOM 402 CA GLY A 33 4.489 2.227 -8.586 1.00 25.00 C ATOM 403 C GLY A 33 3.678 1.027 -8.264 1.00 25.00 C ATOM 404 O GLY A 33 3.521 0.148 -9.151 1.00 50.00 O ATOM 405 OXT GLY A 33 3.284 0.885 -7.066 1.00 50.00 O ATOM 0 H GLY A 33 5.296 1.045 -10.116 1.00 25.00 H new ATOM 0 HA2 GLY A 33 5.053 2.535 -7.705 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.830 3.055 -8.848 1.00 25.00 H new TER 409 GLY A 33