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= -0.215 K(o=-0.22,f=-3.7!) USER MOD Set 1.2: A 12 THR OG1 : rot 77:sc= 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 X(o=0,f=-0.26) USER MOD Single : A 18 SER OG : rot -39:sc= 0.103 USER MOD Single : A 29 ASN : amide:sc= -0.601 K(o=-0.6,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 4.498 0.038 -2.562 1.00 25.00 N ATOM 11 CA CYS A 2 5.929 0.163 -2.240 1.00 25.00 C ATOM 12 C CYS A 2 6.385 1.605 -2.272 1.00 25.00 C ATOM 13 O CYS A 2 5.668 2.436 -2.838 1.00 25.00 O ATOM 14 CB CYS A 2 6.733 -0.633 -3.251 1.00 25.00 C ATOM 15 SG CYS A 2 6.397 -0.219 -4.983 1.00 25.00 S ATOM 0 HA CYS A 2 6.086 -0.220 -1.231 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.794 -0.478 -3.054 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.532 -1.694 -3.100 1.00 25.00 H new ATOM 20 N PRO A 3 7.520 1.940 -1.665 1.00 25.00 N ATOM 21 CA PRO A 3 7.912 3.370 -1.652 1.00 25.00 C ATOM 22 C PRO A 3 8.510 3.885 -2.979 1.00 25.00 C ATOM 23 O PRO A 3 9.700 4.083 -3.110 1.00 25.00 O ATOM 24 CB PRO A 3 8.939 3.428 -0.531 1.00 25.00 C ATOM 25 CG PRO A 3 9.598 2.106 -0.610 1.00 25.00 C ATOM 26 CD PRO A 3 8.468 1.132 -0.891 1.00 25.00 C ATOM 0 HA PRO A 3 7.045 4.014 -1.509 1.00 25.00 H new ATOM 0 HB2 PRO A 3 9.649 4.242 -0.677 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.468 3.586 0.439 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.347 2.083 -1.401 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.110 1.862 0.321 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.813 0.265 -1.454 1.00 25.00 H new ATOM 0 HD3 PRO A 3 8.021 0.757 0.029 1.00 25.00 H new ATOM 34 N GLN A 4 7.641 4.044 -3.945 1.00 25.00 N ATOM 35 CA GLN A 4 7.951 4.648 -5.216 1.00 25.00 C ATOM 36 C GLN A 4 6.924 5.734 -5.436 1.00 25.00 C ATOM 37 O GLN A 4 6.523 6.032 -6.552 1.00 25.00 O ATOM 38 CB GLN A 4 7.842 3.574 -6.315 1.00 25.00 C ATOM 39 CG GLN A 4 8.954 2.459 -6.229 1.00 25.00 C ATOM 40 CD GLN A 4 10.249 2.884 -6.767 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.539 4.090 -6.863 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.061 1.939 -7.188 1.00 25.00 N ATOM 0 H GLN A 4 6.668 3.747 -3.866 1.00 25.00 H new ATOM 0 HA GLN A 4 8.959 5.063 -5.240 1.00 25.00 H new ATOM 0 HB2 GLN A 4 6.862 3.102 -6.252 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.901 4.058 -7.290 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.081 2.163 -5.188 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.616 1.577 -6.772 1.00 25.00 H new ATOM 0 HE21 GLN A 4 10.794 0.959 -7.095 1.00 25.00 H new ATOM 0 HE22 GLN A 4 11.957 2.186 -7.607 1.00 25.00 H new ATOM 51 N GLY A 5 6.452 6.310 -4.343 1.00 25.00 N ATOM 52 CA GLY A 5 5.498 7.396 -4.460 1.00 25.00 C ATOM 53 C GLY A 5 5.245 8.107 -3.167 1.00 25.00 C ATOM 54 O GLY A 5 4.103 8.286 -2.739 1.00 25.00 O ATOM 0 H GLY A 5 6.706 6.052 -3.389 1.00 25.00 H new ATOM 0 HA2 GLY A 5 5.863 8.113 -5.195 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.555 7.002 -4.840 1.00 25.00 H new ATOM 58 N ARG A 6 6.318 8.487 -2.520 1.00 25.00 N ATOM 59 CA ARG A 6 6.232 9.168 -1.233 1.00 25.00 C ATOM 60 C ARG A 6 6.918 10.522 -1.344 1.00 25.00 C ATOM 61 O ARG A 6 7.547 10.800 -2.355 1.00 25.00 O ATOM 62 CB ARG A 6 6.854 8.314 -0.121 1.00 25.00 C ATOM 63 CG ARG A 6 6.339 6.891 -0.115 1.00 25.00 C ATOM 64 CD ARG A 6 6.127 6.347 1.298 1.00 25.00 C ATOM 65 NE ARG A 6 4.847 6.783 1.841 1.00 25.00 N ATOM 66 CZ ARG A 6 4.341 6.476 3.026 1.00 25.00 C ATOM 67 NH1 ARG A 6 4.982 5.732 3.878 1.00 25.00 N ATOM 68 NH2 ARG A 6 3.129 6.895 3.348 1.00 25.00 N ATOM 0 H ARG A 6 7.269 8.340 -2.857 1.00 25.00 H new ATOM 0 HA ARG A 6 5.185 9.321 -0.970 1.00 25.00 H new ATOM 0 HB2 ARG A 6 7.937 8.303 -0.241 1.00 25.00 H new ATOM 0 HB3 ARG A 6 6.645 8.775 0.844 1.00 25.00 H new ATOM 0 HG2 ARG A 6 5.397 6.847 -0.662 1.00 25.00 H new ATOM 0 HG3 ARG A 6 7.045 6.251 -0.644 1.00 25.00 H new ATOM 0 HD2 ARG A 6 6.167 5.258 1.282 1.00 25.00 H new ATOM 0 HD3 ARG A 6 6.935 6.686 1.946 1.00 25.00 H new ATOM 0 HE ARG A 6 4.281 7.388 1.246 1.00 25.00 H new ATOM 0 HH11 ARG A 6 5.904 5.365 3.642 1.00 25.00 H new ATOM 0 HH12 ARG A 6 4.563 5.515 4.782 1.00 25.00 H new ATOM 0 HH21 ARG A 6 2.589 7.451 2.685 1.00 25.00 H new ATOM 0 HH22 ARG A 6 2.734 6.662 4.259 1.00 25.00 H new ATOM 82 N GLY A 7 6.802 11.306 -0.264 1.00 25.00 N ATOM 83 CA GLY A 7 7.385 12.633 -0.255 1.00 25.00 C ATOM 84 C GLY A 7 8.842 12.661 -0.666 1.00 25.00 C ATOM 85 O GLY A 7 9.188 13.479 -1.483 1.00 25.00 O ATOM 0 H GLY A 7 6.318 11.042 0.594 1.00 25.00 H new ATOM 0 HA2 GLY A 7 6.815 13.275 -0.926 1.00 25.00 H new ATOM 0 HA3 GLY A 7 7.291 13.055 0.746 1.00 25.00 H new ATOM 89 N ASP A 8 9.701 11.833 -0.088 1.00 25.00 N ATOM 90 CA ASP A 8 11.126 11.828 -0.452 1.00 25.00 C ATOM 91 C ASP A 8 11.453 10.638 -1.403 1.00 25.00 C ATOM 92 O ASP A 8 12.611 10.488 -1.813 1.00 25.00 O ATOM 93 CB ASP A 8 12.012 11.822 0.790 1.00 25.00 C ATOM 94 CG ASP A 8 11.858 13.122 1.619 1.00 25.00 C ATOM 95 OD1 ASP A 8 12.334 14.183 1.180 1.00 25.00 O ATOM 96 OD2 ASP A 8 11.249 13.055 2.716 1.00 25.00 O ATOM 0 H ASP A 8 9.446 11.157 0.632 1.00 25.00 H new ATOM 0 HA ASP A 8 11.341 12.748 -0.995 1.00 25.00 H new ATOM 0 HB2 ASP A 8 11.759 10.963 1.412 1.00 25.00 H new ATOM 0 HB3 ASP A 8 13.054 11.703 0.492 1.00 25.00 H new ATOM 101 N TRP A 9 10.453 9.845 -1.744 1.00 25.00 N ATOM 102 CA TRP A 9 10.658 8.678 -2.608 1.00 25.00 C ATOM 103 C TRP A 9 9.886 8.912 -3.862 1.00 25.00 C ATOM 104 O TRP A 9 8.758 8.440 -4.000 1.00 25.00 O ATOM 105 CB TRP A 9 10.204 7.345 -1.990 1.00 25.00 C ATOM 106 CG TRP A 9 11.105 6.814 -0.964 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.977 5.776 -1.065 1.00 25.00 C ATOM 108 CD2 TRP A 9 11.249 7.324 0.358 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.665 5.578 0.112 1.00 25.00 N ATOM 110 CE2 TRP A 9 12.255 6.544 0.998 1.00 25.00 C ATOM 111 CE3 TRP A 9 10.644 8.370 1.076 1.00 25.00 C ATOM 112 CZ2 TRP A 9 12.675 6.799 2.329 1.00 25.00 C ATOM 113 CZ3 TRP A 9 11.048 8.617 2.406 1.00 25.00 C ATOM 114 CH2 TRP A 9 12.052 7.833 3.011 1.00 25.00 C ATOM 0 H TRP A 9 9.489 9.981 -1.440 1.00 25.00 H new ATOM 0 HA TRP A 9 11.730 8.581 -2.777 1.00 25.00 H new ATOM 0 HB2 TRP A 9 9.215 7.480 -1.553 1.00 25.00 H new ATOM 0 HB3 TRP A 9 10.103 6.606 -2.785 1.00 25.00 H new ATOM 0 HD1 TRP A 9 12.113 5.181 -1.956 1.00 25.00 H new ATOM 0 HE1 TRP A 9 13.353 4.847 0.293 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.879 8.978 0.616 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 13.451 6.209 2.794 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 10.583 9.415 2.966 1.00 25.00 H new ATOM 0 HH2 TRP A 9 12.343 8.043 4.030 1.00 25.00 H new ATOM 125 N ALA A 10 10.499 9.691 -4.740 1.00 25.00 N ATOM 126 CA ALA A 10 9.953 9.921 -6.069 1.00 25.00 C ATOM 127 C ALA A 10 10.152 8.568 -6.808 1.00 25.00 C ATOM 128 O ALA A 10 11.038 7.772 -6.461 1.00 25.00 O ATOM 129 CB ALA A 10 10.768 11.050 -6.754 1.00 25.00 C ATOM 0 H ALA A 10 11.377 10.176 -4.556 1.00 25.00 H new ATOM 0 HA ALA A 10 8.907 10.227 -6.065 1.00 25.00 H new ATOM 0 HB1 ALA A 10 10.369 11.233 -7.752 1.00 25.00 H new ATOM 0 HB2 ALA A 10 10.695 11.962 -6.162 1.00 25.00 H new ATOM 0 HB3 ALA A 10 11.813 10.749 -6.831 1.00 25.00 H new ATOM 135 N PRO A 11 9.315 8.301 -7.822 1.00 25.00 N ATOM 136 CA PRO A 11 9.467 6.985 -8.485 1.00 25.00 C ATOM 137 C PRO A 11 10.680 6.804 -9.362 1.00 25.00 C ATOM 138 O PRO A 11 11.454 7.721 -9.602 1.00 25.00 O ATOM 139 CB PRO A 11 8.188 6.909 -9.320 1.00 25.00 C ATOM 140 CG PRO A 11 7.764 8.313 -9.567 1.00 25.00 C ATOM 141 CD PRO A 11 8.194 9.096 -8.371 1.00 25.00 C ATOM 0 HA PRO A 11 9.614 6.201 -7.743 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.368 6.387 -10.260 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.411 6.356 -8.792 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.224 8.704 -10.474 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.685 8.375 -9.705 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.511 10.103 -8.643 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.385 9.201 -7.648 1.00 25.00 H new ATOM 149 N THR A 12 10.884 5.574 -9.824 1.00 25.00 N ATOM 150 CA THR A 12 11.982 5.253 -10.751 1.00 25.00 C ATOM 151 C THR A 12 11.434 5.015 -12.175 1.00 25.00 C ATOM 152 O THR A 12 10.391 4.314 -12.330 1.00 25.00 O ATOM 153 CB THR A 12 12.695 3.976 -10.261 1.00 25.00 C ATOM 154 OG1 THR A 12 13.193 4.233 -8.946 1.00 25.00 O ATOM 155 CG2 THR A 12 13.884 3.554 -11.146 1.00 25.00 C ATOM 0 H THR A 12 10.303 4.774 -9.574 1.00 25.00 H new ATOM 0 HA THR A 12 12.681 6.089 -10.779 1.00 25.00 H new ATOM 0 HB THR A 12 11.968 3.165 -10.292 1.00 25.00 H new ATOM 0 HG1 THR A 12 12.456 4.187 -8.302 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.336 2.649 -10.740 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.533 3.361 -12.160 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.625 4.353 -11.165 1.00 25.00 H new ATOM 163 N SER A 13 12.042 5.600 -13.185 1.00 25.00 N ATOM 164 CA SER A 13 11.567 5.437 -14.547 1.00 25.00 C ATOM 165 C SER A 13 11.862 4.003 -14.960 1.00 25.00 C ATOM 166 O SER A 13 12.930 3.417 -14.643 1.00 25.00 O ATOM 167 CB SER A 13 12.316 6.398 -15.493 1.00 25.00 C ATOM 168 OG SER A 13 13.738 6.191 -15.457 1.00 25.00 O ATOM 0 H SER A 13 12.866 6.193 -13.091 1.00 25.00 H new ATOM 0 HA SER A 13 10.501 5.657 -14.604 1.00 25.00 H new ATOM 0 HB2 SER A 13 11.955 6.258 -16.512 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.093 7.428 -15.215 1.00 25.00 H new ATOM 0 HG SER A 13 14.175 6.817 -16.071 1.00 25.00 H new ATOM 174 N CYS A 14 10.930 3.444 -15.691 1.00 25.00 N ATOM 175 CA CYS A 14 11.021 2.051 -16.093 1.00 25.00 C ATOM 176 C CYS A 14 10.432 1.875 -17.522 1.00 25.00 C ATOM 177 O CYS A 14 9.774 2.768 -18.084 1.00 25.00 O ATOM 178 CB CYS A 14 10.167 1.197 -15.141 1.00 25.00 C ATOM 179 SG CYS A 14 8.486 1.896 -14.980 1.00 25.00 S ATOM 0 H CYS A 14 10.096 3.928 -16.023 1.00 25.00 H new ATOM 0 HA CYS A 14 12.067 1.746 -16.069 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.107 0.175 -15.516 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.642 1.150 -14.161 1.00 25.00 H new ATOM 184 N SER A 15 10.612 0.667 -18.051 1.00 25.00 N ATOM 185 CA SER A 15 10.054 0.270 -19.359 1.00 25.00 C ATOM 186 C SER A 15 9.285 -1.048 -19.165 1.00 25.00 C ATOM 187 O SER A 15 8.538 -1.419 -20.028 1.00 25.00 O ATOM 188 CB SER A 15 11.216 0.074 -20.395 1.00 25.00 C ATOM 189 OG SER A 15 12.122 1.137 -20.385 1.00 25.00 O ATOM 0 H SER A 15 11.147 -0.070 -17.592 1.00 25.00 H new ATOM 0 HA SER A 15 9.385 1.041 -19.740 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.745 -0.853 -20.173 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.794 -0.031 -21.395 1.00 25.00 H new ATOM 0 HG SER A 15 12.828 0.971 -21.044 1.00 25.00 H new ATOM 195 N GLN A 16 9.447 -1.713 -18.049 1.00 25.00 N ATOM 196 CA GLN A 16 8.738 -2.961 -17.721 1.00 25.00 C ATOM 197 C GLN A 16 8.573 -3.090 -16.218 1.00 25.00 C ATOM 198 O GLN A 16 9.307 -2.428 -15.440 1.00 25.00 O ATOM 199 CB GLN A 16 9.486 -4.177 -18.281 1.00 25.00 C ATOM 200 CG GLN A 16 10.799 -4.500 -17.616 1.00 25.00 C ATOM 201 CD GLN A 16 11.491 -5.684 -18.258 1.00 25.00 C ATOM 202 OE1 GLN A 16 10.841 -6.699 -18.610 1.00 25.00 O ATOM 203 NE2 GLN A 16 12.817 -5.570 -18.434 1.00 25.00 N ATOM 0 H GLN A 16 10.087 -1.409 -17.315 1.00 25.00 H new ATOM 0 HA GLN A 16 7.751 -2.926 -18.183 1.00 25.00 H new ATOM 0 HB2 GLN A 16 8.836 -5.048 -18.202 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.669 -4.011 -19.343 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.453 -3.629 -17.665 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.627 -4.711 -16.560 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.301 -4.725 -18.131 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.341 -6.329 -18.871 1.00 25.00 H new ATOM 212 N ASP A 17 7.654 -3.967 -15.823 1.00 25.00 N ATOM 213 CA ASP A 17 7.387 -4.251 -14.399 1.00 25.00 C ATOM 214 C ASP A 17 8.576 -4.850 -13.687 1.00 25.00 C ATOM 215 O ASP A 17 8.717 -4.716 -12.472 1.00 25.00 O ATOM 216 CB ASP A 17 6.228 -5.249 -14.236 1.00 25.00 C ATOM 217 CG ASP A 17 4.914 -4.784 -14.873 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.730 -3.558 -15.090 1.00 25.00 O ATOM 219 OD2 ASP A 17 4.132 -5.651 -15.231 1.00 25.00 O ATOM 0 H ASP A 17 7.073 -4.502 -16.468 1.00 25.00 H new ATOM 0 HA ASP A 17 7.143 -3.283 -13.960 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.517 -6.202 -14.678 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.062 -5.428 -13.174 1.00 25.00 H new ATOM 224 N SER A 18 9.423 -5.584 -14.422 1.00 25.00 N ATOM 225 CA SER A 18 10.596 -6.238 -13.804 1.00 25.00 C ATOM 226 C SER A 18 11.659 -5.193 -13.414 1.00 25.00 C ATOM 227 O SER A 18 12.620 -5.534 -12.686 1.00 25.00 O ATOM 228 CB SER A 18 11.227 -7.287 -14.735 1.00 25.00 C ATOM 229 OG SER A 18 12.152 -8.159 -14.018 1.00 25.00 O ATOM 0 H SER A 18 9.326 -5.741 -15.425 1.00 25.00 H new ATOM 0 HA SER A 18 10.240 -6.748 -12.909 1.00 25.00 H new ATOM 0 HB2 SER A 18 10.441 -7.888 -15.192 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.755 -6.784 -15.545 1.00 25.00 H new ATOM 0 HG SER A 18 12.656 -7.633 -13.362 1.00 25.00 H new ATOM 235 N ASP A 19 11.518 -3.950 -13.891 1.00 25.00 N ATOM 236 CA ASP A 19 12.432 -2.883 -13.452 1.00 25.00 C ATOM 237 C ASP A 19 12.076 -2.401 -12.023 1.00 25.00 C ATOM 238 O ASP A 19 12.838 -1.675 -11.375 1.00 25.00 O ATOM 239 CB ASP A 19 12.357 -1.665 -14.377 1.00 25.00 C ATOM 240 CG ASP A 19 12.721 -1.986 -15.832 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.527 -2.912 -16.086 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.169 -1.317 -16.728 1.00 50.00 O ATOM 0 H ASP A 19 10.804 -3.661 -14.560 1.00 25.00 H new ATOM 0 HA ASP A 19 13.435 -3.309 -13.474 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.348 -1.254 -14.344 1.00 25.00 H new ATOM 0 HB3 ASP A 19 13.028 -0.892 -14.004 1.00 25.00 H new ATOM 247 N CYS A 20 10.918 -2.779 -11.509 1.00 25.00 N ATOM 248 CA CYS A 20 10.419 -2.212 -10.290 1.00 25.00 C ATOM 249 C CYS A 20 10.599 -3.085 -9.007 1.00 25.00 C ATOM 250 O CYS A 20 11.039 -4.244 -9.089 1.00 25.00 O ATOM 251 CB CYS A 20 8.933 -1.860 -10.475 1.00 25.00 C ATOM 252 SG CYS A 20 8.681 -0.804 -11.925 1.00 25.00 S ATOM 0 H CYS A 20 10.310 -3.482 -11.928 1.00 25.00 H new ATOM 0 HA CYS A 20 11.031 -1.329 -10.108 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.351 -2.775 -10.584 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.564 -1.352 -9.584 1.00 25.00 H new ATOM 257 N LEU A 21 10.275 -2.510 -7.861 1.00 25.00 N ATOM 258 CA LEU A 21 10.335 -3.254 -6.641 1.00 25.00 C ATOM 259 C LEU A 21 9.216 -4.320 -6.614 1.00 25.00 C ATOM 260 O LEU A 21 8.330 -4.355 -7.479 1.00 25.00 O ATOM 261 CB LEU A 21 10.172 -2.328 -5.470 1.00 25.00 C ATOM 262 CG LEU A 21 11.306 -1.304 -5.245 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.860 -0.244 -4.200 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.614 -1.966 -4.754 1.00 25.00 C ATOM 0 H LEU A 21 9.973 -1.541 -7.763 1.00 25.00 H new ATOM 0 HA LEU A 21 11.304 -3.749 -6.579 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.237 -1.782 -5.593 1.00 25.00 H new ATOM 0 HB3 LEU A 21 10.072 -2.931 -4.568 1.00 25.00 H new ATOM 0 HG LEU A 21 11.506 -0.837 -6.209 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.664 0.475 -4.046 1.00 25.00 H new ATOM 0 HD12 LEU A 21 9.973 0.275 -4.564 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.629 -0.738 -3.256 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.378 -1.201 -4.612 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.431 -2.476 -3.808 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.957 -2.688 -5.495 1.00 25.00 H new ATOM 276 N ALA A 22 9.301 -5.230 -5.667 1.00 25.00 N ATOM 277 CA ALA A 22 8.342 -6.316 -5.555 1.00 25.00 C ATOM 278 C ALA A 22 6.872 -5.879 -5.419 1.00 25.00 C ATOM 279 O ALA A 22 6.538 -5.168 -4.460 1.00 25.00 O ATOM 280 CB ALA A 22 8.735 -7.242 -4.403 1.00 25.00 C ATOM 0 H ALA A 22 10.031 -5.241 -4.955 1.00 25.00 H new ATOM 0 HA ALA A 22 8.389 -6.846 -6.506 1.00 25.00 H new ATOM 0 HB1 ALA A 22 8.011 -8.053 -4.325 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.726 -7.656 -4.591 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.748 -6.677 -3.471 1.00 25.00 H new ATOM 286 N GLY A 23 6.019 -6.333 -6.348 1.00 25.00 N ATOM 287 CA GLY A 23 4.596 -6.062 -6.261 1.00 25.00 C ATOM 288 C GLY A 23 4.195 -4.759 -6.956 1.00 25.00 C ATOM 289 O GLY A 23 3.016 -4.525 -7.208 1.00 25.00 O ATOM 0 H GLY A 23 6.297 -6.885 -7.159 1.00 25.00 H new ATOM 0 HA2 GLY A 23 4.045 -6.890 -6.707 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.304 -6.013 -5.212 1.00 25.00 H new ATOM 293 N CYS A 24 5.222 -3.982 -7.353 1.00 25.00 N ATOM 294 CA CYS A 24 5.053 -2.716 -8.016 1.00 25.00 C ATOM 295 C CYS A 24 5.153 -2.967 -9.510 1.00 25.00 C ATOM 296 O CYS A 24 5.848 -3.906 -9.925 1.00 25.00 O ATOM 297 CB CYS A 24 6.155 -1.769 -7.587 1.00 25.00 C ATOM 298 SG CYS A 24 6.704 -2.023 -5.866 1.00 25.00 S ATOM 0 H CYS A 24 6.199 -4.239 -7.210 1.00 25.00 H new ATOM 0 HA CYS A 24 4.090 -2.272 -7.762 1.00 25.00 H new ATOM 0 HB2 CYS A 24 7.008 -1.891 -8.254 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.806 -0.743 -7.701 1.00 25.00 H new ATOM 303 N VAL A 25 4.495 -2.139 -10.301 1.00 25.00 N ATOM 304 CA VAL A 25 4.418 -2.290 -11.771 1.00 25.00 C ATOM 305 C VAL A 25 4.906 -1.023 -12.463 1.00 25.00 C ATOM 306 O VAL A 25 4.999 0.024 -11.838 1.00 25.00 O ATOM 307 CB VAL A 25 2.910 -2.546 -12.225 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.472 -3.929 -11.764 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.936 -1.432 -11.632 1.00 25.00 C ATOM 0 H VAL A 25 3.987 -1.327 -9.951 1.00 25.00 H new ATOM 0 HA VAL A 25 5.045 -3.137 -12.050 1.00 25.00 H new ATOM 0 HB VAL A 25 2.857 -2.490 -13.312 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.442 -4.106 -12.073 1.00 25.00 H new ATOM 0 HG12 VAL A 25 3.120 -4.683 -12.211 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.540 -3.989 -10.678 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.915 -1.631 -11.957 1.00 25.00 H new ATOM 0 HG22 VAL A 25 1.980 -1.452 -10.543 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.246 -0.450 -11.990 1.00 25.00 H new ATOM 319 N CYS A 26 5.174 -1.098 -13.763 1.00 25.00 N ATOM 320 CA CYS A 26 5.566 0.088 -14.500 1.00 25.00 C ATOM 321 C CYS A 26 4.233 0.747 -14.950 1.00 25.00 C ATOM 322 O CYS A 26 3.440 0.137 -15.689 1.00 25.00 O ATOM 323 CB CYS A 26 6.467 -0.287 -15.703 1.00 25.00 C ATOM 324 SG CYS A 26 7.379 1.088 -16.486 1.00 25.00 S ATOM 0 H CYS A 26 5.127 -1.954 -14.316 1.00 25.00 H new ATOM 0 HA CYS A 26 6.158 0.776 -13.896 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.190 -1.032 -15.371 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.845 -0.762 -16.462 1.00 25.00 H new ATOM 329 N GLY A 27 3.970 1.937 -14.427 1.00 25.00 N ATOM 330 CA GLY A 27 2.705 2.607 -14.650 1.00 25.00 C ATOM 331 C GLY A 27 2.635 3.311 -16.009 1.00 25.00 C ATOM 332 O GLY A 27 3.623 3.331 -16.756 1.00 25.00 O ATOM 0 H GLY A 27 4.624 2.458 -13.842 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.897 1.879 -14.582 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.543 3.339 -13.859 1.00 25.00 H new ATOM 336 N PRO A 28 1.499 3.943 -16.351 1.00 25.00 N ATOM 337 CA PRO A 28 1.386 4.593 -17.650 1.00 25.00 C ATOM 338 C PRO A 28 2.122 5.935 -17.748 1.00 25.00 C ATOM 339 O PRO A 28 2.373 6.506 -18.790 1.00 25.00 O ATOM 340 CB PRO A 28 -0.130 4.771 -17.811 1.00 25.00 C ATOM 341 CG PRO A 28 -0.645 4.934 -16.416 1.00 25.00 C ATOM 342 CD PRO A 28 0.241 4.061 -15.586 1.00 25.00 C ATOM 0 HA PRO A 28 1.854 4.000 -18.436 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.363 5.642 -18.423 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.580 3.907 -18.301 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.593 5.974 -16.093 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.688 4.628 -16.340 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.417 4.500 -14.604 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.212 3.084 -15.421 1.00 25.00 H new ATOM 350 N ASN A 29 2.528 6.399 -16.575 1.00 25.00 N ATOM 351 CA ASN A 29 3.398 7.579 -16.437 1.00 25.00 C ATOM 352 C ASN A 29 4.885 7.201 -16.751 1.00 25.00 C ATOM 353 O ASN A 29 5.745 8.071 -16.843 1.00 25.00 O ATOM 354 CB ASN A 29 3.264 8.082 -14.971 1.00 25.00 C ATOM 355 CG ASN A 29 3.668 7.047 -13.933 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.905 5.925 -14.240 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.633 7.387 -12.701 1.00 25.00 N ATOM 0 H ASN A 29 2.268 5.974 -15.685 1.00 25.00 H new ATOM 0 HA ASN A 29 3.103 8.359 -17.139 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.880 8.972 -14.843 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.231 8.381 -14.791 1.00 25.00 H new ATOM 0 HD21 ASN A 29 3.809 6.692 -11.975 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.429 8.353 -12.444 1.00 25.00 H new ATOM 364 N GLY A 30 5.130 5.908 -16.907 1.00 25.00 N ATOM 365 CA GLY A 30 6.442 5.428 -17.305 1.00 25.00 C ATOM 366 C GLY A 30 7.380 5.270 -16.147 1.00 25.00 C ATOM 367 O GLY A 30 8.621 5.217 -16.283 1.00 25.00 O ATOM 0 H GLY A 30 4.436 5.174 -16.764 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.334 4.469 -17.812 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.875 6.123 -18.025 1.00 25.00 H new ATOM 371 N PHE A 31 6.761 5.225 -14.988 1.00 25.00 N ATOM 372 CA PHE A 31 7.438 5.150 -13.698 1.00 25.00 C ATOM 373 C PHE A 31 6.895 3.965 -12.921 1.00 25.00 C ATOM 374 O PHE A 31 5.741 3.642 -13.057 1.00 25.00 O ATOM 375 CB PHE A 31 7.147 6.387 -12.871 1.00 25.00 C ATOM 376 CG PHE A 31 7.962 7.584 -13.239 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.310 7.639 -12.880 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.404 8.667 -13.911 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.087 8.790 -13.158 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.166 9.847 -14.172 1.00 25.00 C ATOM 381 CZ PHE A 31 9.501 9.908 -13.825 1.00 25.00 C ATOM 0 H PHE A 31 5.744 5.240 -14.907 1.00 25.00 H new ATOM 0 HA PHE A 31 8.509 5.059 -13.881 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.091 6.637 -12.973 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.319 6.155 -11.820 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.765 6.794 -12.385 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.377 8.615 -14.241 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.126 8.822 -12.865 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.695 10.697 -14.644 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.090 10.784 -14.054 1.00 25.00 H new ATOM 391 N CYS A 32 7.737 3.386 -12.090 1.00 25.00 N ATOM 392 CA CYS A 32 7.331 2.300 -11.180 1.00 25.00 C ATOM 393 C CYS A 32 6.310 2.814 -10.161 1.00 25.00 C ATOM 394 O CYS A 32 6.394 3.974 -9.742 1.00 25.00 O ATOM 395 CB CYS A 32 8.500 1.775 -10.417 1.00 25.00 C ATOM 396 SG CYS A 32 9.673 0.901 -11.484 1.00 25.00 S ATOM 0 H CYS A 32 8.721 3.643 -12.016 1.00 25.00 H new ATOM 0 HA CYS A 32 6.900 1.509 -11.794 1.00 25.00 H new ATOM 0 HB2 CYS A 32 9.009 2.601 -9.920 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.149 1.101 -9.636 1.00 25.00 H new ATOM 401 N GLY A 33 5.429 1.938 -9.719 1.00 25.00 N ATOM 402 CA GLY A 33 4.465 2.280 -8.668 1.00 25.00 C ATOM 403 C GLY A 33 3.757 1.098 -8.107 1.00 25.00 C ATOM 404 O GLY A 33 3.705 0.051 -8.789 1.00 50.00 O ATOM 405 OXT GLY A 33 3.335 1.171 -6.903 1.00 50.00 O ATOM 0 H GLY A 33 5.353 0.982 -10.065 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.986 2.798 -7.863 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.730 2.976 -9.072 1.00 25.00 H new