USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 242 hydrogens (2 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 Single : A 1 ALA N :NH3+ -125:sc= -0.681 (180deg=-2.7!) USER MOD Single : A 7 THR OG1 : rot -69:sc= 1.09 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 95:sc= -0.822 USER MOD Single : A 17 GLN : amide:sc= -0.0935 X(o=-0.094,f=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -1.79 F(o=-4.3!,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 26.366 6.952 1.575 1.00 0.00 N ATOM 2 CA ALA A 1 26.505 5.905 2.627 1.00 0.00 C ATOM 3 C ALA A 1 25.435 4.817 2.420 1.00 0.00 C ATOM 4 O ALA A 1 24.512 4.722 3.204 1.00 0.00 O ATOM 5 CB ALA A 1 26.314 6.546 4.004 1.00 0.00 C ATOM 0 H1 ALA A 1 27.273 7.069 1.080 1.00 0.00 H new ATOM 0 H2 ALA A 1 25.634 6.665 0.894 1.00 0.00 H new ATOM 0 H3 ALA A 1 26.094 7.854 2.016 1.00 0.00 H new ATOM 0 HA ALA A 1 27.496 5.455 2.563 1.00 0.00 H new ATOM 0 HB1 ALA A 1 26.415 5.784 4.777 1.00 0.00 H new ATOM 0 HB2 ALA A 1 27.069 7.317 4.154 1.00 0.00 H new ATOM 0 HB3 ALA A 1 25.322 6.993 4.063 1.00 0.00 H new ATOM 13 N PRO A 2 25.572 4.021 1.371 1.00 0.00 N ATOM 14 CA PRO A 2 24.592 2.951 1.092 1.00 0.00 C ATOM 15 C PRO A 2 24.621 1.913 2.229 1.00 0.00 C ATOM 16 O PRO A 2 23.920 0.922 2.195 1.00 0.00 O ATOM 17 CB PRO A 2 25.036 2.338 -0.268 1.00 0.00 C ATOM 18 CG PRO A 2 26.331 3.093 -0.718 1.00 0.00 C ATOM 19 CD PRO A 2 26.685 4.115 0.394 1.00 0.00 C ATOM 0 HA PRO A 2 23.566 3.316 1.035 1.00 0.00 H new ATOM 0 HB2 PRO A 2 25.230 1.271 -0.163 1.00 0.00 H new ATOM 0 HB3 PRO A 2 24.249 2.447 -1.014 1.00 0.00 H new ATOM 0 HG2 PRO A 2 27.151 2.391 -0.869 1.00 0.00 H new ATOM 0 HG3 PRO A 2 26.168 3.601 -1.668 1.00 0.00 H new ATOM 0 HD2 PRO A 2 27.641 3.876 0.860 1.00 0.00 H new ATOM 0 HD3 PRO A 2 26.771 5.124 -0.010 1.00 0.00 H new ATOM 27 N GLY A 3 25.427 2.139 3.231 1.00 0.00 N ATOM 28 CA GLY A 3 25.503 1.172 4.362 1.00 0.00 C ATOM 29 C GLY A 3 24.148 1.102 5.066 1.00 0.00 C ATOM 30 O GLY A 3 23.941 1.704 6.100 1.00 0.00 O ATOM 0 H GLY A 3 26.036 2.953 3.315 1.00 0.00 H new ATOM 0 HA2 GLY A 3 25.784 0.186 3.993 1.00 0.00 H new ATOM 0 HA3 GLY A 3 26.275 1.480 5.067 1.00 0.00 H new ATOM 34 N ALA A 4 23.220 0.368 4.509 1.00 0.00 N ATOM 35 CA ALA A 4 21.869 0.248 5.136 1.00 0.00 C ATOM 36 C ALA A 4 21.181 -1.018 4.622 1.00 0.00 C ATOM 37 O ALA A 4 20.385 -1.626 5.309 1.00 0.00 O ATOM 38 CB ALA A 4 21.025 1.471 4.765 1.00 0.00 C ATOM 0 H ALA A 4 23.340 -0.156 3.642 1.00 0.00 H new ATOM 0 HA ALA A 4 21.974 0.192 6.220 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.039 1.385 5.222 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.515 2.375 5.127 1.00 0.00 H new ATOM 0 HB3 ALA A 4 20.919 1.525 3.681 1.00 0.00 H new ATOM 44 N LEU A 5 21.487 -1.425 3.418 1.00 0.00 N ATOM 45 CA LEU A 5 20.860 -2.655 2.857 1.00 0.00 C ATOM 46 C LEU A 5 19.315 -2.555 2.973 1.00 0.00 C ATOM 47 O LEU A 5 18.714 -3.268 3.752 1.00 0.00 O ATOM 48 CB LEU A 5 21.407 -3.879 3.636 1.00 0.00 C ATOM 49 CG LEU A 5 21.470 -5.120 2.733 1.00 0.00 C ATOM 50 CD1 LEU A 5 22.012 -6.307 3.537 1.00 0.00 C ATOM 51 CD2 LEU A 5 20.068 -5.457 2.201 1.00 0.00 C ATOM 0 H LEU A 5 22.147 -0.956 2.798 1.00 0.00 H new ATOM 0 HA LEU A 5 21.105 -2.766 1.801 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.401 -3.655 4.022 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.769 -4.082 4.496 1.00 0.00 H new ATOM 0 HG LEU A 5 22.130 -4.916 1.890 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.058 -7.189 2.898 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.011 -6.072 3.903 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.353 -6.505 4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.123 -6.338 1.562 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.400 -5.657 3.038 1.00 0.00 H new ATOM 0 HD23 LEU A 5 19.685 -4.615 1.625 1.00 0.00 H new ATOM 63 N PRO A 6 18.704 -1.672 2.199 1.00 0.00 N ATOM 64 CA PRO A 6 17.237 -1.509 2.246 1.00 0.00 C ATOM 65 C PRO A 6 16.561 -2.829 1.838 1.00 0.00 C ATOM 66 O PRO A 6 17.093 -3.595 1.060 1.00 0.00 O ATOM 67 CB PRO A 6 16.925 -0.356 1.248 1.00 0.00 C ATOM 68 CG PRO A 6 18.292 0.157 0.688 1.00 0.00 C ATOM 69 CD PRO A 6 19.399 -0.783 1.236 1.00 0.00 C ATOM 0 HA PRO A 6 16.862 -1.267 3.241 1.00 0.00 H new ATOM 0 HB2 PRO A 6 16.287 -0.711 0.439 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.388 0.450 1.748 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.287 0.150 -0.402 1.00 0.00 H new ATOM 0 HG3 PRO A 6 18.473 1.186 1.000 1.00 0.00 H new ATOM 0 HD2 PRO A 6 19.863 -1.356 0.433 1.00 0.00 H new ATOM 0 HD3 PRO A 6 20.193 -0.217 1.723 1.00 0.00 H new ATOM 77 N THR A 7 15.393 -3.096 2.359 1.00 0.00 N ATOM 78 CA THR A 7 14.691 -4.362 2.001 1.00 0.00 C ATOM 79 C THR A 7 13.266 -4.346 2.567 1.00 0.00 C ATOM 80 O THR A 7 12.750 -5.361 2.994 1.00 0.00 O ATOM 81 CB THR A 7 15.459 -5.554 2.583 1.00 0.00 C ATOM 82 OG1 THR A 7 14.675 -6.731 2.451 1.00 0.00 O ATOM 83 CG2 THR A 7 15.757 -5.302 4.063 1.00 0.00 C ATOM 0 H THR A 7 14.896 -2.494 3.015 1.00 0.00 H new ATOM 0 HA THR A 7 14.644 -4.452 0.916 1.00 0.00 H new ATOM 0 HB THR A 7 16.397 -5.678 2.043 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.898 -6.675 3.045 1.00 0.00 H new ATOM 0 HG21 THR A 7 16.303 -6.151 4.474 1.00 0.00 H new ATOM 0 HG22 THR A 7 16.360 -4.400 4.164 1.00 0.00 H new ATOM 0 HG23 THR A 7 14.821 -5.176 4.606 1.00 0.00 H new ATOM 91 N TYR A 8 12.622 -3.202 2.572 1.00 0.00 N ATOM 92 CA TYR A 8 11.219 -3.107 3.107 1.00 0.00 C ATOM 93 C TYR A 8 10.423 -2.097 2.272 1.00 0.00 C ATOM 94 O TYR A 8 9.384 -1.614 2.676 1.00 0.00 O ATOM 95 CB TYR A 8 11.260 -2.649 4.571 1.00 0.00 C ATOM 96 CG TYR A 8 11.755 -1.211 4.657 1.00 0.00 C ATOM 97 CD1 TYR A 8 13.099 -0.921 4.395 1.00 0.00 C ATOM 98 CD2 TYR A 8 10.872 -0.170 4.993 1.00 0.00 C ATOM 99 CE1 TYR A 8 13.562 0.398 4.468 1.00 0.00 C ATOM 100 CE2 TYR A 8 11.336 1.148 5.065 1.00 0.00 C ATOM 101 CZ TYR A 8 12.682 1.432 4.803 1.00 0.00 C ATOM 102 OH TYR A 8 13.139 2.732 4.875 1.00 0.00 O ATOM 0 H TYR A 8 13.008 -2.323 2.227 1.00 0.00 H new ATOM 0 HA TYR A 8 10.738 -4.084 3.048 1.00 0.00 H new ATOM 0 HB2 TYR A 8 10.266 -2.727 5.012 1.00 0.00 H new ATOM 0 HB3 TYR A 8 11.916 -3.302 5.146 1.00 0.00 H new ATOM 0 HD1 TYR A 8 13.781 -1.717 4.136 1.00 0.00 H new ATOM 0 HD2 TYR A 8 9.834 -0.388 5.196 1.00 0.00 H new ATOM 0 HE1 TYR A 8 14.600 0.617 4.265 1.00 0.00 H new ATOM 0 HE2 TYR A 8 10.656 1.946 5.323 1.00 0.00 H new ATOM 0 HH TYR A 8 12.399 3.326 5.119 1.00 0.00 H new ATOM 112 N TRP A 9 10.914 -1.776 1.114 1.00 0.00 N ATOM 113 CA TRP A 9 10.224 -0.800 0.225 1.00 0.00 C ATOM 114 C TRP A 9 8.972 -1.438 -0.442 1.00 0.00 C ATOM 115 O TRP A 9 7.953 -0.783 -0.534 1.00 0.00 O ATOM 116 CB TRP A 9 11.247 -0.312 -0.850 1.00 0.00 C ATOM 117 CG TRP A 9 11.545 1.148 -0.680 1.00 0.00 C ATOM 118 CD1 TRP A 9 12.263 1.688 0.329 1.00 0.00 C ATOM 119 CD2 TRP A 9 11.133 2.250 -1.524 1.00 0.00 C ATOM 120 NE1 TRP A 9 12.323 3.060 0.145 1.00 0.00 N ATOM 121 CE2 TRP A 9 11.641 3.451 -0.982 1.00 0.00 C ATOM 122 CE3 TRP A 9 10.376 2.318 -2.697 1.00 0.00 C ATOM 123 CZ2 TRP A 9 11.407 4.680 -1.586 1.00 0.00 C ATOM 124 CZ3 TRP A 9 10.134 3.557 -3.313 1.00 0.00 C ATOM 125 CH2 TRP A 9 10.652 4.736 -2.753 1.00 0.00 C ATOM 0 H TRP A 9 11.782 -2.155 0.735 1.00 0.00 H new ATOM 0 HA TRP A 9 9.871 0.049 0.811 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.169 -0.888 -0.768 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.846 -0.492 -1.848 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.715 1.141 1.143 1.00 0.00 H new ATOM 0 HE1 TRP A 9 12.813 3.701 0.769 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.975 1.414 -3.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 11.808 5.585 -1.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 9.548 3.603 -4.219 1.00 0.00 H new ATOM 0 HH2 TRP A 9 10.464 5.687 -3.229 1.00 0.00 H new ATOM 136 N PRO A 10 9.067 -2.671 -0.917 1.00 0.00 N ATOM 137 CA PRO A 10 7.921 -3.318 -1.596 1.00 0.00 C ATOM 138 C PRO A 10 6.653 -3.307 -0.720 1.00 0.00 C ATOM 139 O PRO A 10 5.578 -3.011 -1.207 1.00 0.00 O ATOM 140 CB PRO A 10 8.414 -4.759 -1.911 1.00 0.00 C ATOM 141 CG PRO A 10 9.960 -4.745 -1.721 1.00 0.00 C ATOM 142 CD PRO A 10 10.285 -3.515 -0.839 1.00 0.00 C ATOM 0 HA PRO A 10 7.626 -2.788 -2.502 1.00 0.00 H new ATOM 0 HB2 PRO A 10 7.947 -5.484 -1.244 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.150 -5.046 -2.929 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.300 -5.664 -1.245 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.468 -4.677 -2.683 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.499 -3.809 0.189 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.162 -2.982 -1.208 1.00 0.00 H new ATOM 150 N TRP A 11 6.744 -3.620 0.553 1.00 0.00 N ATOM 151 CA TRP A 11 5.506 -3.605 1.392 1.00 0.00 C ATOM 152 C TRP A 11 5.062 -2.144 1.579 1.00 0.00 C ATOM 153 O TRP A 11 3.893 -1.849 1.687 1.00 0.00 O ATOM 154 CB TRP A 11 5.777 -4.285 2.759 1.00 0.00 C ATOM 155 CG TRP A 11 6.364 -3.303 3.716 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.670 -3.174 4.010 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.664 -2.292 4.481 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.821 -2.132 4.904 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.605 -1.559 5.229 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.310 -1.945 4.591 1.00 0.00 C ATOM 161 CZ2 TRP A 11 6.211 -0.510 6.061 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.916 -0.896 5.427 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.863 -0.179 6.159 1.00 0.00 C ATOM 0 H TRP A 11 7.603 -3.880 1.037 1.00 0.00 H new ATOM 0 HA TRP A 11 4.710 -4.164 0.899 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.848 -4.687 3.164 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.458 -5.126 2.626 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.468 -3.784 3.613 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.718 -1.823 5.278 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.568 -2.491 4.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.948 0.042 6.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.870 -0.639 5.507 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.550 0.632 6.801 1.00 0.00 H new ATOM 174 N LEU A 12 6.006 -1.240 1.632 1.00 0.00 N ATOM 175 CA LEU A 12 5.664 0.202 1.824 1.00 0.00 C ATOM 176 C LEU A 12 4.988 0.726 0.558 1.00 0.00 C ATOM 177 O LEU A 12 3.927 1.317 0.612 1.00 0.00 O ATOM 178 CB LEU A 12 6.956 0.998 2.096 1.00 0.00 C ATOM 179 CG LEU A 12 6.649 2.492 2.415 1.00 0.00 C ATOM 180 CD1 LEU A 12 6.218 2.664 3.882 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.908 3.337 2.169 1.00 0.00 C ATOM 0 H LEU A 12 7.003 -1.439 1.550 1.00 0.00 H new ATOM 0 HA LEU A 12 4.987 0.317 2.670 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.492 0.549 2.932 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.612 0.937 1.227 1.00 0.00 H new ATOM 0 HG LEU A 12 5.837 2.819 1.766 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.010 3.716 4.079 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.320 2.075 4.069 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.019 2.324 4.539 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.694 4.382 2.392 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.714 2.986 2.814 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.211 3.243 1.126 1.00 0.00 H new ATOM 193 N CYS A 13 5.583 0.511 -0.587 1.00 0.00 N ATOM 194 CA CYS A 13 4.954 0.995 -1.850 1.00 0.00 C ATOM 195 C CYS A 13 3.545 0.406 -1.940 1.00 0.00 C ATOM 196 O CYS A 13 2.601 1.072 -2.316 1.00 0.00 O ATOM 197 CB CYS A 13 5.802 0.547 -3.047 1.00 0.00 C ATOM 198 SG CYS A 13 7.239 1.636 -3.201 1.00 0.00 S ATOM 0 H CYS A 13 6.472 0.024 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 13 4.896 2.083 -1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.126 -0.485 -2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.208 0.578 -3.960 1.00 0.00 H new ATOM 0 HG CYS A 13 8.254 1.105 -2.586 1.00 0.00 H new ATOM 204 N ALA A 14 3.396 -0.835 -1.566 1.00 0.00 N ATOM 205 CA ALA A 14 2.050 -1.460 -1.595 1.00 0.00 C ATOM 206 C ALA A 14 1.196 -0.811 -0.505 1.00 0.00 C ATOM 207 O ALA A 14 0.023 -0.587 -0.676 1.00 0.00 O ATOM 208 CB ALA A 14 2.172 -2.962 -1.320 1.00 0.00 C ATOM 0 H ALA A 14 4.150 -1.441 -1.242 1.00 0.00 H new ATOM 0 HA ALA A 14 1.591 -1.315 -2.573 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.182 -3.418 -1.342 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.800 -3.422 -2.083 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.621 -3.117 -0.339 1.00 0.00 H new ATOM 214 N ALA A 15 1.787 -0.508 0.615 1.00 0.00 N ATOM 215 CA ALA A 15 1.020 0.126 1.724 1.00 0.00 C ATOM 216 C ALA A 15 0.432 1.457 1.245 1.00 0.00 C ATOM 217 O ALA A 15 -0.599 1.896 1.711 1.00 0.00 O ATOM 218 CB ALA A 15 1.958 0.371 2.913 1.00 0.00 C ATOM 0 H ALA A 15 2.774 -0.673 0.812 1.00 0.00 H new ATOM 0 HA ALA A 15 0.209 -0.533 2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.400 0.835 3.727 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.372 -0.579 3.252 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.769 1.031 2.606 1.00 0.00 H new ATOM 224 N ALA A 16 1.091 2.105 0.323 1.00 0.00 N ATOM 225 CA ALA A 16 0.587 3.416 -0.186 1.00 0.00 C ATOM 226 C ALA A 16 -0.645 3.198 -1.072 1.00 0.00 C ATOM 227 O ALA A 16 -1.688 3.779 -0.848 1.00 0.00 O ATOM 228 CB ALA A 16 1.688 4.095 -1.004 1.00 0.00 C ATOM 0 H ALA A 16 1.960 1.783 -0.102 1.00 0.00 H new ATOM 0 HA ALA A 16 0.310 4.047 0.659 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.325 5.052 -1.378 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.561 4.259 -0.373 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.962 3.458 -1.845 1.00 0.00 H new ATOM 234 N GLN A 17 -0.535 2.373 -2.078 1.00 0.00 N ATOM 235 CA GLN A 17 -1.706 2.132 -2.972 1.00 0.00 C ATOM 236 C GLN A 17 -2.796 1.405 -2.190 1.00 0.00 C ATOM 237 O GLN A 17 -3.957 1.747 -2.260 1.00 0.00 O ATOM 238 CB GLN A 17 -1.275 1.279 -4.167 1.00 0.00 C ATOM 239 CG GLN A 17 -0.169 2.002 -4.939 1.00 0.00 C ATOM 240 CD GLN A 17 0.273 1.140 -6.124 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.296 1.600 -7.248 1.00 0.00 O ATOM 242 NE2 GLN A 17 0.625 -0.099 -5.918 1.00 0.00 N ATOM 0 H GLN A 17 0.311 1.857 -2.320 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.091 3.086 -3.333 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.918 0.308 -3.824 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.127 1.093 -4.821 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.529 2.968 -5.293 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.679 2.199 -4.283 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.605 -0.484 -4.974 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.920 -0.682 -6.701 1.00 0.00 H new ATOM 251 N VAL A 18 -2.430 0.408 -1.434 1.00 0.00 N ATOM 252 CA VAL A 18 -3.438 -0.341 -0.629 1.00 0.00 C ATOM 253 C VAL A 18 -4.218 0.661 0.234 1.00 0.00 C ATOM 254 O VAL A 18 -5.380 0.466 0.533 1.00 0.00 O ATOM 255 CB VAL A 18 -2.706 -1.381 0.251 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.661 -1.969 1.307 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.171 -2.516 -0.641 1.00 0.00 C ATOM 0 H VAL A 18 -1.470 0.077 -1.338 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.139 -0.868 -1.276 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.881 -0.887 0.763 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.126 -2.698 1.915 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.035 -1.168 1.945 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.499 -2.457 0.809 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.654 -3.251 -0.024 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.003 -2.996 -1.157 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.477 -2.106 -1.374 1.00 0.00 H new ATOM 267 N ALA A 19 -3.590 1.738 0.623 1.00 0.00 N ATOM 268 CA ALA A 19 -4.294 2.758 1.449 1.00 0.00 C ATOM 269 C ALA A 19 -5.299 3.508 0.571 1.00 0.00 C ATOM 270 O ALA A 19 -6.389 3.835 0.998 1.00 0.00 O ATOM 271 CB ALA A 19 -3.274 3.748 2.018 1.00 0.00 C ATOM 0 H ALA A 19 -2.618 1.955 0.403 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.817 2.268 2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.789 4.494 2.622 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.554 3.213 2.638 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.751 4.242 1.199 1.00 0.00 H new ATOM 277 N ALA A 20 -4.941 3.785 -0.659 1.00 0.00 N ATOM 278 CA ALA A 20 -5.876 4.518 -1.564 1.00 0.00 C ATOM 279 C ALA A 20 -7.002 3.581 -2.010 1.00 0.00 C ATOM 280 O ALA A 20 -8.168 3.905 -1.909 1.00 0.00 O ATOM 281 CB ALA A 20 -5.109 5.008 -2.794 1.00 0.00 C ATOM 0 H ALA A 20 -4.043 3.535 -1.074 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.302 5.369 -1.032 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.788 5.544 -3.457 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.307 5.676 -2.480 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.685 4.154 -3.322 1.00 0.00 H new ATOM 287 N LEU A 21 -6.663 2.424 -2.506 1.00 0.00 N ATOM 288 CA LEU A 21 -7.711 1.469 -2.963 1.00 0.00 C ATOM 289 C LEU A 21 -8.622 1.124 -1.773 1.00 0.00 C ATOM 290 O LEU A 21 -9.826 1.226 -1.852 1.00 0.00 O ATOM 291 CB LEU A 21 -7.015 0.198 -3.514 1.00 0.00 C ATOM 292 CG LEU A 21 -7.860 -0.468 -4.616 1.00 0.00 C ATOM 293 CD1 LEU A 21 -7.158 -1.745 -5.086 1.00 0.00 C ATOM 294 CD2 LEU A 21 -9.255 -0.816 -4.073 1.00 0.00 C ATOM 0 H LEU A 21 -5.703 2.098 -2.615 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.321 1.908 -3.753 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.035 0.461 -3.913 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.849 -0.510 -2.702 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.969 0.222 -5.453 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.752 -2.221 -5.866 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.174 -1.495 -5.481 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.048 -2.430 -4.245 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.845 -1.286 -4.860 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.157 -1.503 -3.233 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.754 0.095 -3.741 1.00 0.00 H new ATOM 306 N ALA A 22 -8.052 0.725 -0.669 1.00 0.00 N ATOM 307 CA ALA A 22 -8.882 0.380 0.522 1.00 0.00 C ATOM 308 C ALA A 22 -9.838 1.533 0.855 1.00 0.00 C ATOM 309 O ALA A 22 -10.922 1.323 1.360 1.00 0.00 O ATOM 310 CB ALA A 22 -7.963 0.121 1.719 1.00 0.00 C ATOM 0 H ALA A 22 -7.045 0.623 -0.539 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.467 -0.513 0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.565 -0.132 2.592 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.291 -0.706 1.490 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.378 1.016 1.929 1.00 0.00 H new ATOM 316 N ALA A 23 -9.447 2.749 0.579 1.00 0.00 N ATOM 317 CA ALA A 23 -10.337 3.910 0.883 1.00 0.00 C ATOM 318 C ALA A 23 -11.537 3.907 -0.069 1.00 0.00 C ATOM 319 O ALA A 23 -12.669 4.060 0.341 1.00 0.00 O ATOM 320 CB ALA A 23 -9.552 5.213 0.711 1.00 0.00 C ATOM 0 H ALA A 23 -8.550 2.989 0.156 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.693 3.831 1.910 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.201 6.061 0.933 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.702 5.218 1.393 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.194 5.289 -0.316 1.00 0.00 H new ATOM 326 N TRP A 24 -11.295 3.734 -1.337 1.00 0.00 N ATOM 327 CA TRP A 24 -12.408 3.717 -2.320 1.00 0.00 C ATOM 328 C TRP A 24 -13.232 2.443 -2.126 1.00 0.00 C ATOM 329 O TRP A 24 -14.435 2.474 -1.962 1.00 0.00 O ATOM 330 CB TRP A 24 -11.806 3.727 -3.724 1.00 0.00 C ATOM 331 CG TRP A 24 -12.897 3.731 -4.734 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.476 4.834 -5.210 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.543 2.609 -5.386 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.440 4.478 -6.137 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.519 3.107 -6.279 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.371 1.227 -5.290 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.301 2.251 -7.055 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.153 0.357 -6.067 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.116 0.869 -6.950 1.00 0.00 C ATOM 0 H TRP A 24 -10.366 3.603 -1.736 1.00 0.00 H new ATOM 0 HA TRP A 24 -13.052 4.585 -2.181 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.174 4.605 -3.853 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.170 2.853 -3.864 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -13.231 5.845 -4.918 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -15.018 5.144 -6.650 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.632 0.824 -4.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.042 2.652 -7.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.013 -0.711 -5.985 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.713 0.197 -7.548 1.00 0.00 H new ATOM 350 N LEU A 25 -12.572 1.326 -2.151 1.00 0.00 N ATOM 351 CA LEU A 25 -13.257 0.015 -1.979 1.00 0.00 C ATOM 352 C LEU A 25 -14.098 0.029 -0.700 1.00 0.00 C ATOM 353 O LEU A 25 -15.122 -0.620 -0.616 1.00 0.00 O ATOM 354 CB LEU A 25 -12.178 -1.078 -1.900 1.00 0.00 C ATOM 355 CG LEU A 25 -12.800 -2.472 -1.537 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.140 -3.583 -2.368 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.581 -2.796 -0.046 1.00 0.00 C ATOM 0 H LEU A 25 -11.563 1.262 -2.286 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.924 -0.180 -2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.658 -1.148 -2.855 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.434 -0.804 -1.152 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.867 -2.423 -1.752 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.581 -4.545 -2.106 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.300 -3.388 -3.428 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.070 -3.606 -2.160 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.020 -3.767 0.184 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.512 -2.821 0.168 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.055 -2.029 0.566 1.00 0.00 H new ATOM 369 N LEU A 26 -13.685 0.769 0.292 1.00 0.00 N ATOM 370 CA LEU A 26 -14.475 0.825 1.554 1.00 0.00 C ATOM 371 C LEU A 26 -15.868 1.374 1.232 1.00 0.00 C ATOM 372 O LEU A 26 -16.822 1.136 1.945 1.00 0.00 O ATOM 373 CB LEU A 26 -13.759 1.742 2.561 1.00 0.00 C ATOM 374 CG LEU A 26 -14.610 1.964 3.831 1.00 0.00 C ATOM 375 CD1 LEU A 26 -15.005 0.616 4.469 1.00 0.00 C ATOM 376 CD2 LEU A 26 -13.787 2.787 4.832 1.00 0.00 C ATOM 0 H LEU A 26 -12.837 1.336 0.283 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.568 -0.169 1.991 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.800 1.303 2.837 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.546 2.703 2.092 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.524 2.494 3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.604 0.797 5.362 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -15.586 0.032 3.755 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.105 0.065 4.742 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.374 2.953 5.736 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.875 2.246 5.086 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.527 3.747 4.387 1.00 0.00 H new ATOM 388 N GLY A 27 -15.988 2.110 0.160 1.00 0.00 N ATOM 389 CA GLY A 27 -17.315 2.679 -0.211 1.00 0.00 C ATOM 390 C GLY A 27 -18.257 1.553 -0.645 1.00 0.00 C ATOM 391 O GLY A 27 -19.432 1.562 -0.334 1.00 0.00 O ATOM 0 H GLY A 27 -15.224 2.342 -0.475 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.741 3.216 0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.199 3.401 -1.020 1.00 0.00 H new ATOM 395 N ARG A 28 -17.754 0.587 -1.363 1.00 0.00 N ATOM 396 CA ARG A 28 -18.626 -0.533 -1.819 1.00 0.00 C ATOM 397 C ARG A 28 -19.162 -1.300 -0.608 1.00 0.00 C ATOM 398 O ARG A 28 -19.929 -0.780 0.169 1.00 0.00 O ATOM 399 CB ARG A 28 -17.820 -1.482 -2.717 1.00 0.00 C ATOM 400 CG ARG A 28 -17.443 -0.783 -4.031 1.00 0.00 C ATOM 401 CD ARG A 28 -16.905 -1.821 -5.036 1.00 0.00 C ATOM 402 NE ARG A 28 -16.050 -2.814 -4.315 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.385 -3.736 -4.975 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.471 -3.823 -6.278 1.00 0.00 N ATOM 405 NH2 ARG A 28 -14.632 -4.587 -4.324 1.00 0.00 N ATOM 0 H ARG A 28 -16.778 0.524 -1.654 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.465 -0.127 -2.384 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -16.918 -1.806 -2.198 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.405 -2.377 -2.928 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.314 -0.277 -4.448 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.689 -0.019 -3.844 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.734 -2.329 -5.530 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.326 -1.324 -5.814 1.00 0.00 H new ATOM 0 HE ARG A 28 -15.982 -2.775 -3.298 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.060 -3.170 -6.795 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -14.949 -4.544 -6.777 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.563 -4.533 -3.308 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.115 -5.304 -4.833 1.00 0.00 H new ATOM 419 N ARG A 29 -18.768 -2.539 -0.478 1.00 0.00 N ATOM 420 CA ARG A 29 -19.237 -3.411 0.647 1.00 0.00 C ATOM 421 C ARG A 29 -20.749 -3.625 0.524 1.00 0.00 C ATOM 422 O ARG A 29 -21.433 -3.863 1.500 1.00 0.00 O ATOM 423 CB ARG A 29 -18.877 -2.803 2.026 1.00 0.00 C ATOM 424 CG ARG A 29 -17.384 -3.013 2.333 1.00 0.00 C ATOM 425 CD ARG A 29 -16.509 -2.489 1.176 1.00 0.00 C ATOM 426 NE ARG A 29 -16.504 -3.478 0.056 1.00 0.00 N ATOM 427 CZ ARG A 29 -15.870 -4.622 0.163 1.00 0.00 C ATOM 428 NH1 ARG A 29 -15.269 -4.960 1.276 1.00 0.00 N ATOM 429 NH2 ARG A 29 -15.853 -5.444 -0.850 1.00 0.00 N ATOM 0 H ARG A 29 -18.123 -2.998 -1.121 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.728 -4.373 0.579 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.110 -1.738 2.033 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -19.483 -3.267 2.804 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -17.122 -2.497 3.256 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -17.186 -4.073 2.493 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -16.891 -1.530 0.825 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.491 -2.318 1.527 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.002 -3.260 -0.807 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.289 -4.330 2.078 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.781 -5.853 1.341 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.330 -5.195 -1.717 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.363 -6.335 -0.775 1.00 0.00 H new ATOM 443 N ASN A 30 -21.260 -3.576 -0.686 1.00 0.00 N ATOM 444 CA ASN A 30 -22.723 -3.813 -0.940 1.00 0.00 C ATOM 445 C ASN A 30 -22.842 -5.080 -1.785 1.00 0.00 C ATOM 446 O ASN A 30 -23.569 -5.996 -1.455 1.00 0.00 O ATOM 447 CB ASN A 30 -23.322 -2.628 -1.712 1.00 0.00 C ATOM 448 CG ASN A 30 -23.373 -1.404 -0.802 1.00 0.00 C ATOM 449 OD1 ASN A 30 -22.287 -1.019 -0.201 1.00 0.00 O flip ATOM 450 ND2 ASN A 30 -24.411 -0.794 -0.639 1.00 0.00 N flip ATOM 0 H ASN A 30 -20.715 -3.378 -1.525 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.260 -3.919 0.003 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -22.720 -2.413 -2.595 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -24.324 -2.877 -2.062 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -25.261 -1.099 -1.112 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -24.432 0.023 -0.029 1.00 0.00 H new ATOM 457 N LEU A 31 -22.099 -5.141 -2.862 1.00 0.00 N ATOM 458 CA LEU A 31 -22.112 -6.342 -3.743 1.00 0.00 C ATOM 459 C LEU A 31 -23.552 -6.815 -3.998 1.00 0.00 C ATOM 460 O LEU A 31 -24.481 -6.034 -3.952 1.00 0.00 O ATOM 461 CB LEU A 31 -21.304 -7.450 -3.060 1.00 0.00 C ATOM 462 CG LEU A 31 -19.961 -6.898 -2.547 1.00 0.00 C ATOM 463 CD1 LEU A 31 -19.145 -8.052 -1.952 1.00 0.00 C ATOM 464 CD2 LEU A 31 -19.167 -6.240 -3.698 1.00 0.00 C ATOM 0 H LEU A 31 -21.475 -4.395 -3.170 1.00 0.00 H new ATOM 0 HA LEU A 31 -21.669 -6.093 -4.707 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -21.875 -7.865 -2.229 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -21.125 -8.264 -3.763 1.00 0.00 H new ATOM 0 HG LEU A 31 -20.153 -6.142 -1.786 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -18.191 -7.672 -1.585 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -19.698 -8.501 -1.127 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -18.965 -8.804 -2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -18.221 -5.856 -3.315 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -18.971 -6.980 -4.474 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -19.748 -5.419 -4.118 1.00 0.00 H new HETATM 476 N NH2 A 32 -23.772 -8.073 -4.265 1.00 0.00 N TER 479 NH2 A 32