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 16 GLN : amide:sc= 0.0635 K(o=-0.13,f=-0.93) USER MOD Set 1.2: A 18 SER OG : rot 180:sc= -0.195 USER MOD Set 2.1: A 4 GLN : amide:sc= 0.303 K(o=1.1,f=-3.1!) USER MOD Set 2.2: A 12 THR OG1 : rot 73:sc= 0.791 USER MOD Single : A 1 GLY N :NH3+ -103:sc= 0.172 (180deg=0) USER MOD Single : A 13 SER OG : rot 28:sc= 0.182 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.929 K(o=-0.93,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.739 -1.401 -2.633 1.00 25.00 N ATOM 2 CA GLY A 1 1.614 -0.290 -2.960 1.00 25.00 C ATOM 3 C GLY A 1 3.036 -0.603 -2.501 1.00 25.00 C ATOM 4 O GLY A 1 3.199 -1.507 -1.689 1.00 25.00 O ATOM 0 H1 GLY A 1 0.546 -1.955 -3.492 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.199 -2.008 -1.925 1.00 25.00 H new ATOM 0 H3 GLY A 1 -0.156 -1.037 -2.248 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.600 -0.108 -4.035 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.258 0.620 -2.478 1.00 25.00 H new ATOM 10 N CYS A 2 4.027 0.194 -2.949 1.00 25.00 N ATOM 11 CA CYS A 2 5.449 -0.039 -2.630 1.00 25.00 C ATOM 12 C CYS A 2 6.166 1.325 -2.559 1.00 25.00 C ATOM 13 O CYS A 2 5.543 2.312 -2.935 1.00 25.00 O ATOM 14 CB CYS A 2 6.028 -0.913 -3.741 1.00 25.00 C ATOM 15 SG CYS A 2 5.126 -0.661 -5.307 1.00 25.00 S ATOM 0 H CYS A 2 3.866 1.011 -3.538 1.00 25.00 H new ATOM 0 HA CYS A 2 5.577 -0.541 -1.671 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.083 -0.677 -3.882 1.00 25.00 H new ATOM 0 HB3 CYS A 2 5.973 -1.962 -3.450 1.00 25.00 H new ATOM 20 N PRO A 3 7.392 1.418 -2.007 1.00 25.00 N ATOM 21 CA PRO A 3 8.021 2.763 -1.862 1.00 25.00 C ATOM 22 C PRO A 3 8.626 3.363 -3.154 1.00 25.00 C ATOM 23 O PRO A 3 9.817 3.571 -3.271 1.00 25.00 O ATOM 24 CB PRO A 3 9.096 2.534 -0.792 1.00 25.00 C ATOM 25 CG PRO A 3 9.534 1.144 -1.058 1.00 25.00 C ATOM 26 CD PRO A 3 8.264 0.380 -1.428 1.00 25.00 C ATOM 0 HA PRO A 3 7.269 3.507 -1.599 1.00 25.00 H new ATOM 0 HB2 PRO A 3 9.919 3.242 -0.887 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.694 2.646 0.215 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.262 1.110 -1.868 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.013 0.709 -0.181 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.469 -0.416 -2.144 1.00 25.00 H new ATOM 0 HD3 PRO A 3 7.807 -0.086 -0.555 1.00 25.00 H new ATOM 34 N GLN A 4 7.760 3.534 -4.131 1.00 25.00 N ATOM 35 CA GLN A 4 8.054 4.176 -5.377 1.00 25.00 C ATOM 36 C GLN A 4 6.945 5.184 -5.607 1.00 25.00 C ATOM 37 O GLN A 4 6.694 5.615 -6.707 1.00 25.00 O ATOM 38 CB GLN A 4 8.037 3.126 -6.492 1.00 25.00 C ATOM 39 CG GLN A 4 9.280 2.174 -6.477 1.00 25.00 C ATOM 40 CD GLN A 4 10.491 2.771 -7.042 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.427 3.857 -7.644 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.608 2.087 -6.909 1.00 25.00 N ATOM 0 H GLN A 4 6.794 3.213 -4.067 1.00 25.00 H new ATOM 0 HA GLN A 4 9.031 4.659 -5.367 1.00 25.00 H new ATOM 0 HB2 GLN A 4 7.131 2.527 -6.402 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.990 3.633 -7.456 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.481 1.871 -5.449 1.00 25.00 H new ATOM 0 HG3 GLN A 4 9.039 1.269 -7.034 1.00 25.00 H new ATOM 0 HE21 GLN A 4 11.606 1.200 -6.405 1.00 25.00 H new ATOM 0 HE22 GLN A 4 12.475 2.444 -7.310 1.00 25.00 H new ATOM 51 N GLY A 5 6.246 5.539 -4.539 1.00 25.00 N ATOM 52 CA GLY A 5 5.204 6.548 -4.660 1.00 25.00 C ATOM 53 C GLY A 5 4.780 7.155 -3.361 1.00 25.00 C ATOM 54 O GLY A 5 3.595 7.201 -3.011 1.00 25.00 O ATOM 0 H GLY A 5 6.375 5.156 -3.603 1.00 25.00 H new ATOM 0 HA2 GLY A 5 5.557 7.341 -5.320 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.334 6.099 -5.139 1.00 25.00 H new ATOM 58 N ARG A 6 5.759 7.600 -2.609 1.00 25.00 N ATOM 59 CA ARG A 6 5.514 8.198 -1.301 1.00 25.00 C ATOM 60 C ARG A 6 6.022 9.645 -1.311 1.00 25.00 C ATOM 61 O ARG A 6 6.378 10.147 -2.361 1.00 25.00 O ATOM 62 CB ARG A 6 6.179 7.384 -0.175 1.00 25.00 C ATOM 63 CG ARG A 6 5.834 5.902 -0.194 1.00 25.00 C ATOM 64 CD ARG A 6 4.317 5.639 -0.022 1.00 25.00 C ATOM 65 NE ARG A 6 4.082 4.177 0.241 1.00 25.00 N ATOM 66 CZ ARG A 6 2.904 3.590 0.396 1.00 25.00 C ATOM 67 NH1 ARG A 6 1.783 4.268 0.335 1.00 25.00 N ATOM 68 NH2 ARG A 6 2.868 2.303 0.600 1.00 25.00 N ATOM 0 H ARG A 6 6.743 7.562 -2.876 1.00 25.00 H new ATOM 0 HA ARG A 6 4.442 8.192 -1.103 1.00 25.00 H new ATOM 0 HB2 ARG A 6 7.261 7.495 -0.251 1.00 25.00 H new ATOM 0 HB3 ARG A 6 5.882 7.803 0.786 1.00 25.00 H new ATOM 0 HG2 ARG A 6 6.169 5.467 -1.135 1.00 25.00 H new ATOM 0 HG3 ARG A 6 6.379 5.396 0.603 1.00 25.00 H new ATOM 0 HD2 ARG A 6 3.926 6.234 0.803 1.00 25.00 H new ATOM 0 HD3 ARG A 6 3.781 5.948 -0.919 1.00 25.00 H new ATOM 0 HE ARG A 6 4.907 3.581 0.306 1.00 25.00 H new ATOM 0 HH11 ARG A 6 1.804 5.273 0.164 1.00 25.00 H new ATOM 0 HH12 ARG A 6 0.890 3.790 0.458 1.00 25.00 H new ATOM 0 HH21 ARG A 6 3.736 1.768 0.638 1.00 25.00 H new ATOM 0 HH22 ARG A 6 1.972 1.831 0.722 1.00 25.00 H new ATOM 82 N GLY A 7 6.068 10.251 -0.110 1.00 25.00 N ATOM 83 CA GLY A 7 6.545 11.622 -0.023 1.00 25.00 C ATOM 84 C GLY A 7 7.964 11.791 -0.517 1.00 25.00 C ATOM 85 O GLY A 7 8.167 12.524 -1.446 1.00 25.00 O ATOM 0 H GLY A 7 5.791 9.825 0.774 1.00 25.00 H new ATOM 0 HA2 GLY A 7 5.886 12.267 -0.604 1.00 25.00 H new ATOM 0 HA3 GLY A 7 6.486 11.956 1.013 1.00 25.00 H new ATOM 89 N ASP A 8 8.944 11.184 0.138 1.00 25.00 N ATOM 90 CA ASP A 8 10.367 11.341 -0.254 1.00 25.00 C ATOM 91 C ASP A 8 10.859 10.080 -1.024 1.00 25.00 C ATOM 92 O ASP A 8 12.053 9.745 -1.023 1.00 25.00 O ATOM 93 CB ASP A 8 11.197 11.664 0.986 1.00 25.00 C ATOM 94 CG ASP A 8 12.539 12.314 0.626 1.00 25.00 C ATOM 95 OD1 ASP A 8 12.674 12.765 -0.499 1.00 25.00 O ATOM 96 OD2 ASP A 8 13.387 12.471 1.536 1.00 25.00 O ATOM 0 H ASP A 8 8.796 10.576 0.944 1.00 25.00 H new ATOM 0 HA ASP A 8 10.485 12.176 -0.944 1.00 25.00 H new ATOM 0 HB2 ASP A 8 10.633 12.333 1.636 1.00 25.00 H new ATOM 0 HB3 ASP A 8 11.377 10.749 1.550 1.00 25.00 H new ATOM 101 N TRP A 9 9.936 9.394 -1.667 1.00 25.00 N ATOM 102 CA TRP A 9 10.285 8.212 -2.470 1.00 25.00 C ATOM 103 C TRP A 9 9.682 8.440 -3.798 1.00 25.00 C ATOM 104 O TRP A 9 8.566 7.995 -4.079 1.00 25.00 O ATOM 105 CB TRP A 9 9.782 6.880 -1.892 1.00 25.00 C ATOM 106 CG TRP A 9 10.643 6.338 -0.831 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.525 5.299 -0.912 1.00 25.00 C ATOM 108 CD2 TRP A 9 10.752 6.835 0.509 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.171 5.090 0.276 1.00 25.00 N ATOM 110 CE2 TRP A 9 11.741 6.050 1.166 1.00 25.00 C ATOM 111 CE3 TRP A 9 10.136 7.874 1.220 1.00 25.00 C ATOM 112 CZ2 TRP A 9 12.136 6.293 2.506 1.00 25.00 C ATOM 113 CZ3 TRP A 9 10.510 8.116 2.565 1.00 25.00 C ATOM 114 CH2 TRP A 9 11.497 7.325 3.192 1.00 25.00 C ATOM 0 H TRP A 9 8.942 9.623 -1.657 1.00 25.00 H new ATOM 0 HA TRP A 9 11.370 8.110 -2.495 1.00 25.00 H new ATOM 0 HB2 TRP A 9 8.776 7.022 -1.496 1.00 25.00 H new ATOM 0 HB3 TRP A 9 9.707 6.149 -2.697 1.00 25.00 H new ATOM 0 HD1 TRP A 9 11.692 4.714 -1.804 1.00 25.00 H new ATOM 0 HE1 TRP A 9 12.850 4.354 0.469 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.382 8.485 0.746 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 12.905 5.700 2.979 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 10.035 8.914 3.116 1.00 25.00 H new ATOM 0 HH2 TRP A 9 11.762 7.523 4.220 1.00 25.00 H new ATOM 125 N ALA A 10 10.414 9.231 -4.567 1.00 25.00 N ATOM 126 CA ALA A 10 10.022 9.583 -5.929 1.00 25.00 C ATOM 127 C ALA A 10 10.103 8.263 -6.750 1.00 25.00 C ATOM 128 O ALA A 10 10.889 7.336 -6.443 1.00 25.00 O ATOM 129 CB ALA A 10 11.012 10.641 -6.493 1.00 25.00 C ATOM 0 H ALA A 10 11.296 9.648 -4.268 1.00 25.00 H new ATOM 0 HA ALA A 10 9.020 10.011 -5.973 1.00 25.00 H new ATOM 0 HB1 ALA A 10 10.722 10.905 -7.510 1.00 25.00 H new ATOM 0 HB2 ALA A 10 10.989 11.532 -5.866 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.021 10.228 -6.500 1.00 25.00 H new ATOM 135 N PRO A 11 9.296 8.172 -7.817 1.00 25.00 N ATOM 136 CA PRO A 11 9.354 6.904 -8.570 1.00 25.00 C ATOM 137 C PRO A 11 10.575 6.714 -9.430 1.00 25.00 C ATOM 138 O PRO A 11 11.383 7.611 -9.615 1.00 25.00 O ATOM 139 CB PRO A 11 8.086 6.996 -9.411 1.00 25.00 C ATOM 140 CG PRO A 11 7.834 8.457 -9.629 1.00 25.00 C ATOM 141 CD PRO A 11 8.296 9.124 -8.355 1.00 25.00 C ATOM 0 HA PRO A 11 9.419 6.043 -7.905 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.211 6.476 -10.361 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.245 6.528 -8.900 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.386 8.829 -10.492 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.778 8.652 -9.817 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.735 10.102 -8.549 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.471 9.278 -7.659 1.00 25.00 H new ATOM 149 N THR A 12 10.740 5.507 -9.957 1.00 25.00 N ATOM 150 CA THR A 12 11.871 5.189 -10.841 1.00 25.00 C ATOM 151 C THR A 12 11.398 5.008 -12.294 1.00 25.00 C ATOM 152 O THR A 12 10.410 4.261 -12.526 1.00 25.00 O ATOM 153 CB THR A 12 12.543 3.899 -10.382 1.00 25.00 C ATOM 154 OG1 THR A 12 12.912 4.091 -9.016 1.00 25.00 O ATOM 155 CG2 THR A 12 13.834 3.557 -11.154 1.00 25.00 C ATOM 0 H THR A 12 10.106 4.725 -9.791 1.00 25.00 H new ATOM 0 HA THR A 12 12.577 6.018 -10.794 1.00 25.00 H new ATOM 0 HB THR A 12 11.839 3.084 -10.549 1.00 25.00 H new ATOM 0 HG1 THR A 12 12.110 4.062 -8.453 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.252 2.627 -10.770 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.605 3.441 -12.213 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.559 4.361 -11.025 1.00 25.00 H new ATOM 163 N SER A 13 12.009 5.663 -13.252 1.00 25.00 N ATOM 164 CA SER A 13 11.587 5.566 -14.638 1.00 25.00 C ATOM 165 C SER A 13 11.864 4.124 -15.070 1.00 25.00 C ATOM 166 O SER A 13 12.970 3.568 -14.822 1.00 25.00 O ATOM 167 CB SER A 13 12.441 6.485 -15.537 1.00 25.00 C ATOM 168 OG SER A 13 13.846 6.197 -15.417 1.00 25.00 O ATOM 0 H SER A 13 12.809 6.277 -13.099 1.00 25.00 H new ATOM 0 HA SER A 13 10.539 5.852 -14.730 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.133 6.365 -16.576 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.259 7.526 -15.269 1.00 25.00 H new ATOM 0 HG SER A 13 13.967 5.256 -15.170 1.00 25.00 H new ATOM 174 N CYS A 14 10.902 3.519 -15.719 1.00 25.00 N ATOM 175 CA CYS A 14 11.004 2.117 -16.075 1.00 25.00 C ATOM 176 C CYS A 14 10.442 1.883 -17.500 1.00 25.00 C ATOM 177 O CYS A 14 9.867 2.771 -18.132 1.00 25.00 O ATOM 178 CB CYS A 14 10.136 1.286 -15.125 1.00 25.00 C ATOM 179 SG CYS A 14 8.450 1.985 -15.008 1.00 25.00 S ATOM 0 H CYS A 14 10.037 3.971 -16.014 1.00 25.00 H new ATOM 0 HA CYS A 14 12.054 1.830 -16.018 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.084 0.256 -15.479 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.593 1.260 -14.136 1.00 25.00 H new ATOM 184 N SER A 15 10.560 0.633 -17.941 1.00 25.00 N ATOM 185 CA SER A 15 10.055 0.207 -19.265 1.00 25.00 C ATOM 186 C SER A 15 9.248 -1.102 -19.090 1.00 25.00 C ATOM 187 O SER A 15 8.520 -1.483 -19.978 1.00 25.00 O ATOM 188 CB SER A 15 11.254 -0.025 -20.231 1.00 25.00 C ATOM 189 OG SER A 15 12.268 0.936 -20.099 1.00 25.00 O ATOM 0 H SER A 15 11.002 -0.114 -17.405 1.00 25.00 H new ATOM 0 HA SER A 15 9.411 0.978 -19.688 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.674 -1.014 -20.046 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.890 -0.020 -21.258 1.00 25.00 H new ATOM 0 HG SER A 15 12.992 0.736 -20.729 1.00 25.00 H new ATOM 195 N GLN A 16 9.391 -1.774 -17.979 1.00 25.00 N ATOM 196 CA GLN A 16 8.672 -3.023 -17.687 1.00 25.00 C ATOM 197 C GLN A 16 8.548 -3.153 -16.175 1.00 25.00 C ATOM 198 O GLN A 16 9.299 -2.478 -15.424 1.00 25.00 O ATOM 199 CB GLN A 16 9.464 -4.216 -18.248 1.00 25.00 C ATOM 200 CG GLN A 16 10.805 -4.402 -17.642 1.00 25.00 C ATOM 201 CD GLN A 16 11.629 -5.540 -18.238 1.00 25.00 C ATOM 202 OE1 GLN A 16 11.155 -6.321 -19.093 1.00 25.00 O ATOM 203 NE2 GLN A 16 12.902 -5.621 -17.817 1.00 25.00 N ATOM 0 H GLN A 16 10.016 -1.479 -17.229 1.00 25.00 H new ATOM 0 HA GLN A 16 7.684 -3.010 -18.147 1.00 25.00 H new ATOM 0 HB2 GLN A 16 8.882 -5.125 -18.098 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.580 -4.085 -19.324 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.366 -3.474 -17.746 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.683 -4.582 -16.574 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.251 -4.965 -17.118 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.520 -6.338 -18.196 1.00 25.00 H new ATOM 212 N ASP A 17 7.643 -4.014 -15.737 1.00 25.00 N ATOM 213 CA ASP A 17 7.417 -4.259 -14.291 1.00 25.00 C ATOM 214 C ASP A 17 8.612 -4.837 -13.578 1.00 25.00 C ATOM 215 O ASP A 17 8.806 -4.619 -12.383 1.00 25.00 O ATOM 216 CB ASP A 17 6.285 -5.281 -14.054 1.00 25.00 C ATOM 217 CG ASP A 17 4.893 -4.792 -14.455 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.765 -3.615 -14.872 1.00 25.00 O ATOM 219 OD2 ASP A 17 3.971 -5.587 -14.398 1.00 25.00 O ATOM 0 H ASP A 17 7.043 -4.564 -16.352 1.00 25.00 H new ATOM 0 HA ASP A 17 7.179 -3.270 -13.900 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.511 -6.190 -14.611 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.271 -5.550 -12.998 1.00 25.00 H new ATOM 224 N SER A 18 9.414 -5.643 -14.269 1.00 25.00 N ATOM 225 CA SER A 18 10.578 -6.279 -13.639 1.00 25.00 C ATOM 226 C SER A 18 11.712 -5.282 -13.321 1.00 25.00 C ATOM 227 O SER A 18 12.683 -5.656 -12.624 1.00 25.00 O ATOM 228 CB SER A 18 11.127 -7.331 -14.558 1.00 25.00 C ATOM 229 OG SER A 18 10.754 -7.036 -15.874 1.00 25.00 O ATOM 0 H SER A 18 9.286 -5.872 -15.255 1.00 25.00 H new ATOM 0 HA SER A 18 10.231 -6.705 -12.698 1.00 25.00 H new ATOM 0 HB2 SER A 18 12.213 -7.371 -14.476 1.00 25.00 H new ATOM 0 HB3 SER A 18 10.749 -8.313 -14.272 1.00 25.00 H new ATOM 0 HG SER A 18 11.113 -7.720 -16.477 1.00 25.00 H new ATOM 235 N ASP A 19 11.596 -4.049 -13.831 1.00 25.00 N ATOM 236 CA ASP A 19 12.526 -3.006 -13.443 1.00 25.00 C ATOM 237 C ASP A 19 12.191 -2.499 -12.031 1.00 25.00 C ATOM 238 O ASP A 19 12.975 -1.812 -11.377 1.00 25.00 O ATOM 239 CB ASP A 19 12.440 -1.781 -14.367 1.00 25.00 C ATOM 240 CG ASP A 19 12.714 -2.101 -15.840 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.324 -3.148 -16.143 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.264 -1.321 -16.707 1.00 50.00 O ATOM 0 H ASP A 19 10.880 -3.763 -14.499 1.00 25.00 H new ATOM 0 HA ASP A 19 13.520 -3.449 -13.497 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.447 -1.339 -14.279 1.00 25.00 H new ATOM 0 HB3 ASP A 19 13.154 -1.030 -14.028 1.00 25.00 H new ATOM 247 N CYS A 20 11.010 -2.807 -11.541 1.00 25.00 N ATOM 248 CA CYS A 20 10.510 -2.237 -10.317 1.00 25.00 C ATOM 249 C CYS A 20 10.645 -3.140 -9.069 1.00 25.00 C ATOM 250 O CYS A 20 11.123 -4.292 -9.149 1.00 25.00 O ATOM 251 CB CYS A 20 9.032 -1.823 -10.495 1.00 25.00 C ATOM 252 SG CYS A 20 8.793 -0.743 -11.927 1.00 25.00 S ATOM 0 H CYS A 20 10.369 -3.464 -11.986 1.00 25.00 H new ATOM 0 HA CYS A 20 11.144 -1.372 -10.125 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.417 -2.716 -10.609 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.689 -1.312 -9.595 1.00 25.00 H new ATOM 257 N LEU A 21 10.241 -2.601 -7.931 1.00 25.00 N ATOM 258 CA LEU A 21 10.279 -3.354 -6.716 1.00 25.00 C ATOM 259 C LEU A 21 9.162 -4.383 -6.629 1.00 25.00 C ATOM 260 O LEU A 21 8.216 -4.370 -7.425 1.00 25.00 O ATOM 261 CB LEU A 21 10.179 -2.432 -5.534 1.00 25.00 C ATOM 262 CG LEU A 21 11.236 -1.313 -5.484 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.911 -0.343 -4.311 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.688 -1.830 -5.320 1.00 25.00 C ATOM 0 H LEU A 21 9.887 -1.649 -7.836 1.00 25.00 H new ATOM 0 HA LEU A 21 11.230 -3.887 -6.709 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.189 -1.975 -5.532 1.00 25.00 H new ATOM 0 HB3 LEU A 21 10.258 -3.025 -4.623 1.00 25.00 H new ATOM 0 HG LEU A 21 11.188 -0.804 -6.447 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.659 0.449 -4.276 1.00 25.00 H new ATOM 0 HD12 LEU A 21 9.925 0.096 -4.464 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.921 -0.894 -3.370 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.375 -0.984 -5.293 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.771 -2.394 -4.391 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.941 -2.476 -6.161 1.00 25.00 H new ATOM 276 N ALA A 22 9.256 -5.267 -5.656 1.00 25.00 N ATOM 277 CA ALA A 22 8.205 -6.236 -5.433 1.00 25.00 C ATOM 278 C ALA A 22 6.825 -5.599 -5.207 1.00 25.00 C ATOM 279 O ALA A 22 6.673 -4.774 -4.275 1.00 25.00 O ATOM 280 CB ALA A 22 8.578 -7.109 -4.231 1.00 25.00 C ATOM 0 H ALA A 22 10.044 -5.334 -5.012 1.00 25.00 H new ATOM 0 HA ALA A 22 8.121 -6.835 -6.339 1.00 25.00 H new ATOM 0 HB1 ALA A 22 7.791 -7.842 -4.056 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.516 -7.625 -4.433 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.692 -6.481 -3.347 1.00 25.00 H new ATOM 286 N GLY A 23 5.842 -5.942 -6.045 1.00 25.00 N ATOM 287 CA GLY A 23 4.478 -5.450 -5.873 1.00 25.00 C ATOM 288 C GLY A 23 4.208 -4.151 -6.639 1.00 25.00 C ATOM 289 O GLY A 23 3.053 -3.769 -6.813 1.00 25.00 O ATOM 0 H GLY A 23 5.969 -6.558 -6.848 1.00 25.00 H new ATOM 0 HA2 GLY A 23 3.777 -6.215 -6.208 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.288 -5.286 -4.812 1.00 25.00 H new ATOM 293 N CYS A 24 5.296 -3.542 -7.167 1.00 25.00 N ATOM 294 CA CYS A 24 5.223 -2.350 -7.995 1.00 25.00 C ATOM 295 C CYS A 24 5.072 -2.830 -9.424 1.00 25.00 C ATOM 296 O CYS A 24 5.524 -3.931 -9.738 1.00 25.00 O ATOM 297 CB CYS A 24 6.492 -1.516 -7.910 1.00 25.00 C ATOM 298 SG CYS A 24 6.626 -0.257 -6.581 1.00 25.00 S ATOM 0 H CYS A 24 6.248 -3.879 -7.020 1.00 25.00 H new ATOM 0 HA CYS A 24 4.393 -1.728 -7.659 1.00 25.00 H new ATOM 0 HB2 CYS A 24 7.333 -2.202 -7.803 1.00 25.00 H new ATOM 0 HB3 CYS A 24 6.617 -1.005 -8.865 1.00 25.00 H new ATOM 303 N VAL A 25 4.518 -1.989 -10.270 1.00 25.00 N ATOM 304 CA VAL A 25 4.372 -2.216 -11.720 1.00 25.00 C ATOM 305 C VAL A 25 4.920 -0.976 -12.411 1.00 25.00 C ATOM 306 O VAL A 25 5.062 0.076 -11.785 1.00 25.00 O ATOM 307 CB VAL A 25 2.824 -2.397 -12.110 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.324 -3.745 -11.620 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.965 -1.221 -11.476 1.00 25.00 C ATOM 0 H VAL A 25 4.138 -1.091 -9.971 1.00 25.00 H new ATOM 0 HA VAL A 25 4.904 -3.118 -12.022 1.00 25.00 H new ATOM 0 HB VAL A 25 2.719 -2.358 -13.194 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.274 -3.863 -11.887 1.00 25.00 H new ATOM 0 HG12 VAL A 25 2.908 -4.540 -12.084 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.431 -3.801 -10.537 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.917 -1.350 -11.745 1.00 25.00 H new ATOM 0 HG22 VAL A 25 2.067 -1.240 -10.391 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.322 -0.264 -11.857 1.00 25.00 H new ATOM 319 N CYS A 26 5.184 -1.072 -13.706 1.00 25.00 N ATOM 320 CA CYS A 26 5.598 0.097 -14.455 1.00 25.00 C ATOM 321 C CYS A 26 4.270 0.749 -14.917 1.00 25.00 C ATOM 322 O CYS A 26 3.466 0.133 -15.633 1.00 25.00 O ATOM 323 CB CYS A 26 6.499 -0.287 -15.650 1.00 25.00 C ATOM 324 SG CYS A 26 7.367 1.095 -16.469 1.00 25.00 S ATOM 0 H CYS A 26 5.120 -1.933 -14.249 1.00 25.00 H new ATOM 0 HA CYS A 26 6.201 0.781 -13.858 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.243 -1.004 -15.304 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.886 -0.797 -16.393 1.00 25.00 H new ATOM 329 N GLY A 27 4.011 1.948 -14.414 1.00 25.00 N ATOM 330 CA GLY A 27 2.730 2.585 -14.644 1.00 25.00 C ATOM 331 C GLY A 27 2.614 3.307 -15.993 1.00 25.00 C ATOM 332 O GLY A 27 3.590 3.369 -16.739 1.00 25.00 O ATOM 0 H GLY A 27 4.665 2.491 -13.851 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.946 1.830 -14.581 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.546 3.303 -13.845 1.00 25.00 H new ATOM 336 N PRO A 28 1.459 3.920 -16.312 1.00 25.00 N ATOM 337 CA PRO A 28 1.305 4.613 -17.593 1.00 25.00 C ATOM 338 C PRO A 28 2.043 5.954 -17.664 1.00 25.00 C ATOM 339 O PRO A 28 2.308 6.542 -18.683 1.00 25.00 O ATOM 340 CB PRO A 28 -0.210 4.795 -17.696 1.00 25.00 C ATOM 341 CG PRO A 28 -0.682 4.899 -16.270 1.00 25.00 C ATOM 342 CD PRO A 28 0.228 3.984 -15.509 1.00 25.00 C ATOM 0 HA PRO A 28 1.742 4.049 -18.417 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.463 5.691 -18.263 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.676 3.952 -18.207 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.614 5.923 -15.903 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.724 4.594 -16.173 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.428 4.368 -14.509 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.216 2.996 -15.388 1.00 25.00 H new ATOM 350 N ASN A 29 2.444 6.382 -16.485 1.00 25.00 N ATOM 351 CA ASN A 29 3.323 7.545 -16.307 1.00 25.00 C ATOM 352 C ASN A 29 4.805 7.221 -16.702 1.00 25.00 C ATOM 353 O ASN A 29 5.637 8.117 -16.795 1.00 25.00 O ATOM 354 CB ASN A 29 3.242 7.968 -14.815 1.00 25.00 C ATOM 355 CG ASN A 29 3.671 6.874 -13.849 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.936 5.790 -14.250 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.667 7.132 -12.598 1.00 25.00 N ATOM 0 H ASN A 29 2.173 5.936 -15.609 1.00 25.00 H new ATOM 0 HA ASN A 29 2.995 8.353 -16.961 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.870 8.845 -14.660 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.219 8.264 -14.585 1.00 25.00 H new ATOM 0 HD21 ASN A 29 3.894 6.400 -11.925 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.437 8.070 -12.272 1.00 25.00 H new ATOM 364 N GLY A 30 5.075 5.939 -16.928 1.00 25.00 N ATOM 365 CA GLY A 30 6.388 5.493 -17.372 1.00 25.00 C ATOM 366 C GLY A 30 7.354 5.342 -16.237 1.00 25.00 C ATOM 367 O GLY A 30 8.579 5.435 -16.387 1.00 25.00 O ATOM 0 H GLY A 30 4.396 5.187 -16.809 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.289 4.539 -17.890 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.787 6.207 -18.092 1.00 25.00 H new ATOM 371 N PHE A 31 6.761 5.179 -15.077 1.00 25.00 N ATOM 372 CA PHE A 31 7.469 5.153 -13.808 1.00 25.00 C ATOM 373 C PHE A 31 6.939 4.021 -12.957 1.00 25.00 C ATOM 374 O PHE A 31 5.761 3.720 -13.013 1.00 25.00 O ATOM 375 CB PHE A 31 7.207 6.452 -13.048 1.00 25.00 C ATOM 376 CG PHE A 31 8.148 7.566 -13.373 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.402 7.608 -12.776 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.797 8.585 -14.254 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.296 8.690 -13.048 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.666 9.669 -14.513 1.00 25.00 C ATOM 381 CZ PHE A 31 9.928 9.716 -13.925 1.00 25.00 C ATOM 0 H PHE A 31 5.753 5.058 -14.982 1.00 25.00 H new ATOM 0 HA PHE A 31 8.534 5.027 -14.005 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.189 6.781 -13.258 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.262 6.249 -11.979 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.703 6.819 -12.103 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.839 8.546 -14.751 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.265 8.716 -12.572 1.00 25.00 H new ATOM 0 HE2 PHE A 31 8.350 10.465 -15.170 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.608 10.527 -14.141 1.00 25.00 H new ATOM 391 N CYS A 32 7.811 3.431 -12.152 1.00 25.00 N ATOM 392 CA CYS A 32 7.418 2.395 -11.182 1.00 25.00 C ATOM 393 C CYS A 32 6.432 2.955 -10.172 1.00 25.00 C ATOM 394 O CYS A 32 6.550 4.121 -9.799 1.00 25.00 O ATOM 395 CB CYS A 32 8.604 1.883 -10.430 1.00 25.00 C ATOM 396 SG CYS A 32 9.774 0.980 -11.463 1.00 25.00 S ATOM 0 H CYS A 32 8.807 3.649 -12.145 1.00 25.00 H new ATOM 0 HA CYS A 32 6.961 1.584 -11.749 1.00 25.00 H new ATOM 0 HB2 CYS A 32 9.118 2.723 -9.961 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.261 1.231 -9.627 1.00 25.00 H new ATOM 401 N GLY A 33 5.532 2.122 -9.702 1.00 25.00 N ATOM 402 CA GLY A 33 4.601 2.517 -8.657 1.00 25.00 C ATOM 403 C GLY A 33 3.668 1.406 -8.341 1.00 25.00 C ATOM 404 O GLY A 33 3.879 0.309 -8.894 1.00 50.00 O ATOM 405 OXT GLY A 33 2.799 1.568 -7.434 1.00 50.00 O ATOM 0 H GLY A 33 5.421 1.161 -10.025 1.00 25.00 H new ATOM 0 HA2 GLY A 33 5.152 2.803 -7.761 1.00 25.00 H new ATOM 0 HA3 GLY A 33 4.037 3.393 -8.977 1.00 25.00 H new TER 409 GLY A 33