USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 Single : A 4 HIS : no HD1:sc= -0.432 X(o=-0.43,f=-0.097) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -170:sc= -0.747 (180deg=-0.993) USER MOD Single : A 13 ASN : amide:sc= -3.01 K(o=-3,f=-5.7!) USER MOD Single : A 14 GLN : amide:sc= -1.3 K(o=-1.3,f=-2.4!) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N ILE A 2 0.042 0.798 -2.715 1.00 64.41 N ATOM 12 CA ILE A 2 -0.899 0.426 -3.764 1.00 14.32 C ATOM 13 C ILE A 2 -1.381 -1.010 -3.587 1.00 42.22 C ATOM 14 O ILE A 2 -0.579 -1.927 -3.411 1.00 12.41 O ATOM 15 CB ILE A 2 -0.273 0.577 -5.163 1.00 2.45 C ATOM 16 CG1 ILE A 2 0.099 2.038 -5.424 1.00 0.44 C ATOM 17 CG2 ILE A 2 -1.231 0.070 -6.230 1.00 11.22 C ATOM 18 CD1 ILE A 2 -1.099 2.950 -5.571 1.00 32.11 C ATOM 0 HA ILE A 2 -1.748 1.105 -3.680 1.00 14.32 H new ATOM 0 HB ILE A 2 0.636 -0.023 -5.205 1.00 2.45 H new ATOM 0 HG12 ILE A 2 0.721 2.398 -4.604 1.00 0.44 H new ATOM 0 HG13 ILE A 2 0.702 2.095 -6.330 1.00 0.44 H new ATOM 0 HG21 ILE A 2 -0.774 0.184 -7.213 1.00 11.22 H new ATOM 0 HG22 ILE A 2 -1.451 -0.983 -6.051 1.00 11.22 H new ATOM 0 HG23 ILE A 2 -2.156 0.645 -6.191 1.00 11.22 H new ATOM 0 HD11 ILE A 2 -0.760 3.970 -5.754 1.00 32.11 H new ATOM 0 HD12 ILE A 2 -1.711 2.615 -6.409 1.00 32.11 H new ATOM 0 HD13 ILE A 2 -1.691 2.923 -4.656 1.00 32.11 H new ATOM 30 N ALA A 3 -2.696 -1.198 -3.637 1.00 45.25 N ATOM 31 CA ALA A 3 -3.284 -2.523 -3.487 1.00 50.20 C ATOM 32 C ALA A 3 -2.983 -3.398 -4.699 1.00 54.11 C ATOM 33 O ALA A 3 -2.656 -2.895 -5.774 1.00 64.24 O ATOM 34 CB ALA A 3 -4.786 -2.412 -3.273 1.00 54.23 C ATOM 0 H ALA A 3 -3.374 -0.449 -3.780 1.00 45.25 H new ATOM 0 HA ALA A 3 -2.837 -2.995 -2.612 1.00 50.20 H new ATOM 0 HB1 ALA A 3 -5.212 -3.409 -3.162 1.00 54.23 H new ATOM 0 HB2 ALA A 3 -4.983 -1.831 -2.372 1.00 54.23 H new ATOM 0 HB3 ALA A 3 -5.240 -1.916 -4.131 1.00 54.23 H new ATOM 40 N HIS A 4 -3.096 -4.710 -4.519 1.00 33.05 N ATOM 41 CA HIS A 4 -2.836 -5.656 -5.598 1.00 51.53 C ATOM 42 C HIS A 4 -3.654 -5.304 -6.837 1.00 53.12 C ATOM 43 O HIS A 4 -4.884 -5.266 -6.791 1.00 11.21 O ATOM 44 CB HIS A 4 -3.160 -7.080 -5.146 1.00 41.15 C ATOM 45 CG HIS A 4 -2.058 -7.725 -4.364 1.00 1.14 C ATOM 46 ND1 HIS A 4 -1.367 -7.076 -3.362 1.00 62.21 N ATOM 47 CD2 HIS A 4 -1.530 -8.969 -4.439 1.00 4.25 C ATOM 48 CE1 HIS A 4 -0.460 -7.893 -2.856 1.00 42.41 C ATOM 49 NE2 HIS A 4 -0.538 -9.048 -3.492 1.00 12.24 N ATOM 0 H HIS A 4 -3.366 -5.142 -3.636 1.00 33.05 H new ATOM 0 HA HIS A 4 -1.778 -5.596 -5.853 1.00 51.53 H new ATOM 0 HB2 HIS A 4 -4.064 -7.062 -4.537 1.00 41.15 H new ATOM 0 HB3 HIS A 4 -3.378 -7.690 -6.023 1.00 41.15 H new ATOM 0 HD2 HIS A 4 -1.832 -9.753 -5.117 1.00 4.25 H new ATOM 0 HE1 HIS A 4 0.228 -7.656 -2.058 1.00 42.41 H new ATOM 0 HE2 HIS A 4 0.044 -9.866 -3.310 1.00 12.24 H new ATOM 57 N TYR A 5 -2.964 -5.047 -7.943 1.00 20.04 N ATOM 58 CA TYR A 5 -3.626 -4.695 -9.193 1.00 34.30 C ATOM 59 C TYR A 5 -4.548 -3.495 -9.002 1.00 51.41 C ATOM 60 O TYR A 5 -5.585 -3.383 -9.655 1.00 30.51 O ATOM 61 CB TYR A 5 -4.426 -5.887 -9.724 1.00 4.42 C ATOM 62 CG TYR A 5 -3.851 -7.227 -9.326 1.00 24.12 C ATOM 63 CD1 TYR A 5 -2.619 -7.649 -9.812 1.00 52.25 C ATOM 64 CD2 TYR A 5 -4.539 -8.072 -8.464 1.00 64.43 C ATOM 65 CE1 TYR A 5 -2.090 -8.873 -9.452 1.00 71.13 C ATOM 66 CE2 TYR A 5 -4.017 -9.298 -8.098 1.00 5.45 C ATOM 67 CZ TYR A 5 -2.792 -9.694 -8.594 1.00 52.43 C ATOM 68 OH TYR A 5 -2.269 -10.914 -8.232 1.00 53.05 O ATOM 0 H TYR A 5 -1.946 -5.076 -7.999 1.00 20.04 H new ATOM 0 HA TYR A 5 -2.858 -4.428 -9.919 1.00 34.30 H new ATOM 0 HB2 TYR A 5 -5.451 -5.818 -9.359 1.00 4.42 H new ATOM 0 HB3 TYR A 5 -4.470 -5.829 -10.812 1.00 4.42 H new ATOM 0 HD1 TYR A 5 -2.066 -7.009 -10.483 1.00 52.25 H new ATOM 0 HD2 TYR A 5 -5.498 -7.765 -8.073 1.00 64.43 H new ATOM 0 HE1 TYR A 5 -1.132 -9.186 -9.840 1.00 71.13 H new ATOM 0 HE2 TYR A 5 -4.565 -9.943 -7.427 1.00 5.45 H new ATOM 0 HH TYR A 5 -2.888 -11.367 -7.622 1.00 53.05 H new ATOM 78 N GLY A 6 -4.161 -2.596 -8.101 1.00 63.45 N ATOM 79 CA GLY A 6 -4.962 -1.415 -7.840 1.00 3.11 C ATOM 80 C GLY A 6 -4.426 -0.184 -8.544 1.00 13.10 C ATOM 81 O GLY A 6 -3.223 -0.066 -8.777 1.00 31.23 O ATOM 0 H GLY A 6 -3.307 -2.665 -7.548 1.00 63.45 H new ATOM 0 HA2 GLY A 6 -5.987 -1.597 -8.162 1.00 3.11 H new ATOM 0 HA3 GLY A 6 -4.993 -1.231 -6.766 1.00 3.11 H new ATOM 85 N LYS A 7 -5.322 0.736 -8.886 1.00 44.32 N ATOM 86 CA LYS A 7 -4.934 1.965 -9.569 1.00 0.13 C ATOM 87 C LYS A 7 -3.795 2.661 -8.831 1.00 1.23 C ATOM 88 O LYS A 7 -3.650 2.520 -7.616 1.00 73.31 O ATOM 89 CB LYS A 7 -6.133 2.909 -9.684 1.00 32.12 C ATOM 90 CG LYS A 7 -6.604 3.122 -11.112 1.00 14.11 C ATOM 91 CD LYS A 7 -6.486 4.579 -11.527 1.00 24.02 C ATOM 92 CE LYS A 7 -5.044 5.060 -11.465 1.00 10.32 C ATOM 93 NZ LYS A 7 -4.926 6.504 -11.809 1.00 52.31 N ATOM 0 H LYS A 7 -6.322 0.654 -8.701 1.00 44.32 H new ATOM 0 HA LYS A 7 -4.589 1.702 -10.569 1.00 0.13 H new ATOM 0 HB2 LYS A 7 -6.958 2.509 -9.094 1.00 32.12 H new ATOM 0 HB3 LYS A 7 -5.869 3.873 -9.250 1.00 32.12 H new ATOM 0 HG2 LYS A 7 -6.014 2.502 -11.787 1.00 14.11 H new ATOM 0 HG3 LYS A 7 -7.641 2.799 -11.206 1.00 14.11 H new ATOM 0 HD2 LYS A 7 -6.869 4.702 -12.540 1.00 24.02 H new ATOM 0 HD3 LYS A 7 -7.105 5.196 -10.875 1.00 24.02 H new ATOM 0 HE2 LYS A 7 -4.648 4.892 -10.464 1.00 10.32 H new ATOM 0 HE3 LYS A 7 -4.435 4.472 -12.152 1.00 10.32 H new ATOM 0 HZ1 LYS A 7 -3.923 6.753 -11.921 1.00 52.31 H new ATOM 0 HZ2 LYS A 7 -5.431 6.691 -12.699 1.00 52.31 H new ATOM 0 HZ3 LYS A 7 -5.342 7.077 -11.047 1.00 52.31 H new ATOM 107 N CYS A 8 -2.989 3.414 -9.572 1.00 1.34 N ATOM 108 CA CYS A 8 -1.863 4.134 -8.988 1.00 71.31 C ATOM 109 C CYS A 8 -2.045 5.641 -9.137 1.00 12.54 C ATOM 110 O CYS A 8 -2.866 6.103 -9.930 1.00 62.10 O ATOM 111 CB CYS A 8 -0.554 3.699 -9.651 1.00 55.21 C ATOM 112 SG CYS A 8 -0.370 1.895 -9.821 1.00 74.11 S ATOM 0 H CYS A 8 -3.095 3.542 -10.578 1.00 1.34 H new ATOM 0 HA CYS A 8 -1.822 3.894 -7.925 1.00 71.31 H new ATOM 0 HB2 CYS A 8 -0.491 4.155 -10.639 1.00 55.21 H new ATOM 0 HB3 CYS A 8 0.282 4.085 -9.068 1.00 55.21 H new ATOM 117 N ASP A 9 -1.274 6.403 -8.368 1.00 55.23 N ATOM 118 CA ASP A 9 -1.349 7.859 -8.415 1.00 30.14 C ATOM 119 C ASP A 9 -1.033 8.375 -9.815 1.00 71.21 C ATOM 120 O ASP A 9 -1.326 9.523 -10.145 1.00 54.04 O ATOM 121 CB ASP A 9 -0.382 8.473 -7.401 1.00 60.12 C ATOM 122 CG ASP A 9 -0.688 8.049 -5.978 1.00 54.03 C ATOM 123 OD1 ASP A 9 -1.802 8.346 -5.498 1.00 2.42 O ATOM 124 OD2 ASP A 9 0.186 7.421 -5.345 1.00 33.43 O ATOM 0 H ASP A 9 -0.591 6.037 -7.705 1.00 55.23 H new ATOM 0 HA ASP A 9 -2.367 8.154 -8.160 1.00 30.14 H new ATOM 0 HB2 ASP A 9 0.637 8.181 -7.653 1.00 60.12 H new ATOM 0 HB3 ASP A 9 -0.429 9.560 -7.471 1.00 60.12 H new ATOM 129 N GLY A 10 -0.432 7.518 -10.635 1.00 22.44 N ATOM 130 CA GLY A 10 -0.085 7.906 -11.989 1.00 62.53 C ATOM 131 C GLY A 10 1.410 8.074 -12.179 1.00 74.24 C ATOM 132 O GLY A 10 2.111 7.118 -12.514 1.00 53.42 O ATOM 0 H GLY A 10 -0.179 6.562 -10.385 1.00 22.44 H new ATOM 0 HA2 GLY A 10 -0.454 7.153 -12.685 1.00 62.53 H new ATOM 0 HA3 GLY A 10 -0.587 8.842 -12.235 1.00 62.53 H new ATOM 136 N ILE A 11 1.898 9.291 -11.967 1.00 40.13 N ATOM 137 CA ILE A 11 3.319 9.581 -12.118 1.00 74.31 C ATOM 138 C ILE A 11 4.157 8.723 -11.176 1.00 44.44 C ATOM 139 O ILE A 11 5.356 8.541 -11.389 1.00 45.20 O ATOM 140 CB ILE A 11 3.622 11.066 -11.849 1.00 0.40 C ATOM 141 CG1 ILE A 11 3.209 11.444 -10.425 1.00 22.12 C ATOM 142 CG2 ILE A 11 2.907 11.945 -12.864 1.00 52.41 C ATOM 143 CD1 ILE A 11 4.374 11.831 -9.541 1.00 11.42 C ATOM 0 H ILE A 11 1.331 10.092 -11.690 1.00 40.13 H new ATOM 0 HA ILE A 11 3.582 9.347 -13.150 1.00 74.31 H new ATOM 0 HB ILE A 11 4.695 11.226 -11.951 1.00 0.40 H new ATOM 0 HG12 ILE A 11 2.504 12.274 -10.468 1.00 22.12 H new ATOM 0 HG13 ILE A 11 2.683 10.603 -9.972 1.00 22.12 H new ATOM 0 HG21 ILE A 11 3.131 12.992 -12.660 1.00 52.41 H new ATOM 0 HG22 ILE A 11 3.245 11.690 -13.868 1.00 52.41 H new ATOM 0 HG23 ILE A 11 1.831 11.784 -12.792 1.00 52.41 H new ATOM 0 HD11 ILE A 11 4.007 12.087 -8.547 1.00 11.42 H new ATOM 0 HD12 ILE A 11 5.069 10.994 -9.468 1.00 11.42 H new ATOM 0 HD13 ILE A 11 4.887 12.692 -9.971 1.00 11.42 H new ATOM 155 N ILE A 12 3.519 8.198 -10.136 1.00 55.15 N ATOM 156 CA ILE A 12 4.205 7.357 -9.164 1.00 3.31 C ATOM 157 C ILE A 12 3.964 5.879 -9.448 1.00 33.33 C ATOM 158 O ILE A 12 2.896 5.346 -9.150 1.00 32.53 O ATOM 159 CB ILE A 12 3.751 7.673 -7.726 1.00 44.45 C ATOM 160 CG1 ILE A 12 3.799 9.182 -7.473 1.00 61.44 C ATOM 161 CG2 ILE A 12 4.622 6.934 -6.721 1.00 43.35 C ATOM 162 CD1 ILE A 12 3.318 9.579 -6.095 1.00 75.44 C ATOM 0 H ILE A 12 2.527 8.340 -9.945 1.00 55.15 H new ATOM 0 HA ILE A 12 5.269 7.573 -9.256 1.00 3.31 H new ATOM 0 HB ILE A 12 2.722 7.335 -7.603 1.00 44.45 H new ATOM 0 HG12 ILE A 12 4.822 9.532 -7.607 1.00 61.44 H new ATOM 0 HG13 ILE A 12 3.189 9.687 -8.222 1.00 61.44 H new ATOM 0 HG21 ILE A 12 4.289 7.167 -5.710 1.00 43.35 H new ATOM 0 HG22 ILE A 12 4.542 5.860 -6.891 1.00 43.35 H new ATOM 0 HG23 ILE A 12 5.660 7.244 -6.842 1.00 43.35 H new ATOM 0 HD11 ILE A 12 3.380 10.662 -5.986 1.00 75.44 H new ATOM 0 HD12 ILE A 12 2.284 9.260 -5.964 1.00 75.44 H new ATOM 0 HD13 ILE A 12 3.943 9.102 -5.340 1.00 75.44 H new ATOM 174 N ASN A 13 4.965 5.221 -10.024 1.00 54.23 N ATOM 175 CA ASN A 13 4.862 3.803 -10.347 1.00 74.25 C ATOM 176 C ASN A 13 5.353 2.943 -9.187 1.00 1.33 C ATOM 177 O ASN A 13 5.881 1.851 -9.391 1.00 65.14 O ATOM 178 CB ASN A 13 5.668 3.486 -11.609 1.00 30.25 C ATOM 179 CG ASN A 13 5.139 4.211 -12.831 1.00 35.13 C ATOM 180 OD1 ASN A 13 4.624 3.589 -13.761 1.00 10.35 O ATOM 181 ND2 ASN A 13 5.263 5.533 -12.834 1.00 61.03 N ATOM 0 H ASN A 13 5.857 5.647 -10.277 1.00 54.23 H new ATOM 0 HA ASN A 13 3.812 3.573 -10.527 1.00 74.25 H new ATOM 0 HB2 ASN A 13 6.710 3.762 -11.450 1.00 30.25 H new ATOM 0 HB3 ASN A 13 5.646 2.411 -11.790 1.00 30.25 H new ATOM 0 HD21 ASN A 13 4.925 6.075 -13.629 1.00 61.03 H new ATOM 0 HD22 ASN A 13 5.697 6.006 -12.041 1.00 61.03 H new ATOM 188 N GLN A 14 5.174 3.445 -7.969 1.00 4.01 N ATOM 189 CA GLN A 14 5.600 2.723 -6.776 1.00 32.12 C ATOM 190 C GLN A 14 4.571 1.668 -6.382 1.00 12.53 C ATOM 191 O GLN A 14 3.887 1.802 -5.367 1.00 12.24 O ATOM 192 CB GLN A 14 5.820 3.696 -5.616 1.00 51.13 C ATOM 193 CG GLN A 14 7.235 4.247 -5.544 1.00 62.53 C ATOM 194 CD GLN A 14 7.726 4.770 -6.880 1.00 3.25 C ATOM 195 OE1 GLN A 14 7.608 5.960 -7.174 1.00 63.12 O ATOM 196 NE2 GLN A 14 8.282 3.882 -7.696 1.00 14.30 N ATOM 0 H GLN A 14 4.737 4.348 -7.783 1.00 4.01 H new ATOM 0 HA GLN A 14 6.540 2.221 -7.003 1.00 32.12 H new ATOM 0 HB2 GLN A 14 5.120 4.526 -5.711 1.00 51.13 H new ATOM 0 HB3 GLN A 14 5.588 3.190 -4.679 1.00 51.13 H new ATOM 0 HG2 GLN A 14 7.271 5.050 -4.808 1.00 62.53 H new ATOM 0 HG3 GLN A 14 7.908 3.464 -5.195 1.00 62.53 H new ATOM 0 HE21 GLN A 14 8.359 2.906 -7.411 1.00 14.30 H new ATOM 0 HE22 GLN A 14 8.632 4.176 -8.608 1.00 14.30 H new ATOM 205 N CYS A 15 4.466 0.620 -7.191 1.00 73.02 N ATOM 206 CA CYS A 15 3.520 -0.458 -6.928 1.00 52.25 C ATOM 207 C CYS A 15 4.249 -1.734 -6.520 1.00 63.44 C ATOM 208 O CYS A 15 4.830 -2.426 -7.358 1.00 13.12 O ATOM 209 CB CYS A 15 2.659 -0.722 -8.166 1.00 24.34 C ATOM 210 SG CYS A 15 1.164 -1.708 -7.834 1.00 55.32 S ATOM 0 H CYS A 15 5.025 0.494 -8.035 1.00 73.02 H new ATOM 0 HA CYS A 15 2.876 -0.150 -6.104 1.00 52.25 H new ATOM 0 HB2 CYS A 15 2.363 0.233 -8.600 1.00 24.34 H new ATOM 0 HB3 CYS A 15 3.263 -1.238 -8.913 1.00 24.34 H new ATOM 215 N CYS A 16 4.215 -2.041 -5.228 1.00 23.21 N ATOM 216 CA CYS A 16 4.872 -3.234 -4.707 1.00 5.31 C ATOM 217 C CYS A 16 4.550 -4.452 -5.567 1.00 71.21 C ATOM 218 O CYS A 16 5.400 -4.943 -6.311 1.00 12.42 O ATOM 219 CB CYS A 16 4.442 -3.488 -3.261 1.00 21.20 C ATOM 220 SG CYS A 16 5.207 -2.364 -2.049 1.00 13.42 S ATOM 0 H CYS A 16 3.739 -1.480 -4.522 1.00 23.21 H new ATOM 0 HA CYS A 16 5.949 -3.067 -4.735 1.00 5.31 H new ATOM 0 HB2 CYS A 16 3.358 -3.394 -3.194 1.00 21.20 H new ATOM 0 HB3 CYS A 16 4.690 -4.515 -2.995 1.00 21.20 H new ATOM 0 HG CYS A 16 4.780 -2.656 -0.856 1.00 13.42 H new ATOM 225 N ASP A 17 3.317 -4.935 -5.460 1.00 21.20 N ATOM 226 CA ASP A 17 2.881 -6.095 -6.229 1.00 31.35 C ATOM 227 C ASP A 17 1.771 -5.715 -7.203 1.00 75.31 C ATOM 228 O ASP A 17 1.111 -4.686 -7.060 1.00 51.40 O ATOM 229 CB ASP A 17 2.397 -7.202 -5.291 1.00 33.32 C ATOM 230 CG ASP A 17 2.813 -6.966 -3.852 1.00 64.04 C ATOM 231 OD1 ASP A 17 3.942 -7.360 -3.489 1.00 12.41 O ATOM 232 OD2 ASP A 17 2.012 -6.387 -3.090 1.00 53.24 O ATOM 0 H ASP A 17 2.602 -4.541 -4.848 1.00 21.20 H new ATOM 0 HA ASP A 17 3.733 -6.462 -6.802 1.00 31.35 H new ATOM 0 HB2 ASP A 17 1.311 -7.271 -5.345 1.00 33.32 H new ATOM 0 HB3 ASP A 17 2.794 -8.159 -5.628 1.00 33.32 H new ATOM 237 N PRO A 18 1.558 -6.565 -8.219 1.00 44.33 N ATOM 238 CA PRO A 18 2.338 -7.793 -8.400 1.00 74.11 C ATOM 239 C PRO A 18 3.779 -7.510 -8.809 1.00 22.23 C ATOM 240 O PRO A 18 4.717 -8.055 -8.227 1.00 62.30 O ATOM 241 CB PRO A 18 1.596 -8.521 -9.524 1.00 63.12 C ATOM 242 CG PRO A 18 0.904 -7.442 -10.283 1.00 5.21 C ATOM 243 CD PRO A 18 0.542 -6.391 -9.270 1.00 52.14 C ATOM 0 HA PRO A 18 2.413 -8.368 -7.477 1.00 74.11 H new ATOM 0 HB2 PRO A 18 2.287 -9.073 -10.162 1.00 63.12 H new ATOM 0 HB3 PRO A 18 0.884 -9.243 -9.125 1.00 63.12 H new ATOM 0 HG2 PRO A 18 1.553 -7.031 -11.057 1.00 5.21 H new ATOM 0 HG3 PRO A 18 0.014 -7.825 -10.783 1.00 5.21 H new ATOM 0 HD2 PRO A 18 0.576 -5.390 -9.700 1.00 52.14 H new ATOM 0 HD3 PRO A 18 -0.466 -6.537 -8.882 1.00 52.14 H new ATOM 251 N TRP A 19 3.948 -6.655 -9.811 1.00 20.41 N ATOM 252 CA TRP A 19 5.277 -6.300 -10.297 1.00 33.24 C ATOM 253 C TRP A 19 5.447 -4.786 -10.358 1.00 21.31 C ATOM 254 O TRP A 19 5.839 -4.155 -9.375 1.00 72.42 O ATOM 255 CB TRP A 19 5.516 -6.909 -11.679 1.00 65.21 C ATOM 256 CG TRP A 19 5.933 -8.348 -11.630 1.00 44.01 C ATOM 257 CD1 TRP A 19 5.332 -9.398 -12.264 1.00 13.44 C ATOM 258 CD2 TRP A 19 7.042 -8.895 -10.907 1.00 52.14 C ATOM 259 NE1 TRP A 19 5.999 -10.564 -11.978 1.00 62.21 N ATOM 260 CE2 TRP A 19 7.053 -10.283 -11.149 1.00 14.41 C ATOM 261 CE3 TRP A 19 8.027 -8.347 -10.082 1.00 22.43 C ATOM 262 CZ2 TRP A 19 8.010 -11.127 -10.593 1.00 34.22 C ATOM 263 CZ3 TRP A 19 8.976 -9.187 -9.530 1.00 61.02 C ATOM 264 CH2 TRP A 19 8.963 -10.564 -9.788 1.00 75.20 C ATOM 0 H TRP A 19 3.182 -6.195 -10.303 1.00 20.41 H new ATOM 0 HA TRP A 19 6.012 -6.701 -9.599 1.00 33.24 H new ATOM 0 HB2 TRP A 19 4.604 -6.822 -12.269 1.00 65.21 H new ATOM 0 HB3 TRP A 19 6.285 -6.333 -12.194 1.00 65.21 H new ATOM 0 HD1 TRP A 19 4.460 -9.322 -12.897 1.00 13.44 H new ATOM 0 HE1 TRP A 19 5.750 -11.490 -12.326 1.00 62.21 H new ATOM 0 HE3 TRP A 19 8.047 -7.286 -9.879 1.00 22.43 H new ATOM 0 HZ2 TRP A 19 8.001 -12.189 -10.790 1.00 34.22 H new ATOM 0 HZ3 TRP A 19 9.741 -8.775 -8.889 1.00 61.02 H new ATOM 0 HH2 TRP A 19 9.720 -11.193 -9.343 1.00 75.20 H new ATOM 275 N LEU A 20 5.151 -4.208 -11.517 1.00 32.43 N ATOM 276 CA LEU A 20 5.271 -2.767 -11.706 1.00 0.13 C ATOM 277 C LEU A 20 3.952 -2.169 -12.185 1.00 2.43 C ATOM 278 O LEU A 20 3.078 -2.881 -12.678 1.00 35.32 O ATOM 279 CB LEU A 20 6.381 -2.455 -12.711 1.00 73.34 C ATOM 280 CG LEU A 20 5.986 -2.518 -14.187 1.00 70.33 C ATOM 281 CD1 LEU A 20 7.140 -2.065 -15.068 1.00 72.13 C ATOM 282 CD2 LEU A 20 5.547 -3.926 -14.562 1.00 63.34 C ATOM 0 H LEU A 20 4.826 -4.715 -12.340 1.00 32.43 H new ATOM 0 HA LEU A 20 5.524 -2.319 -10.745 1.00 0.13 H new ATOM 0 HB2 LEU A 20 6.765 -1.457 -12.500 1.00 73.34 H new ATOM 0 HB3 LEU A 20 7.201 -3.153 -12.545 1.00 73.34 H new ATOM 0 HG LEU A 20 5.146 -1.842 -14.348 1.00 70.33 H new ATOM 0 HD11 LEU A 20 6.841 -2.117 -16.115 1.00 72.13 H new ATOM 0 HD12 LEU A 20 7.408 -1.039 -14.817 1.00 72.13 H new ATOM 0 HD13 LEU A 20 8.000 -2.715 -14.904 1.00 72.13 H new ATOM 0 HD21 LEU A 20 5.270 -3.952 -15.616 1.00 63.34 H new ATOM 0 HD22 LEU A 20 6.367 -4.622 -14.385 1.00 63.34 H new ATOM 0 HD23 LEU A 20 4.689 -4.214 -13.954 1.00 63.34 H new ATOM 294 N CYS A 21 3.817 -0.855 -12.038 1.00 53.23 N ATOM 295 CA CYS A 21 2.606 -0.159 -12.457 1.00 60.01 C ATOM 296 C CYS A 21 2.746 0.365 -13.883 1.00 52.24 C ATOM 297 O CYS A 21 3.432 1.358 -14.128 1.00 64.22 O ATOM 298 CB CYS A 21 2.302 0.999 -11.504 1.00 64.40 C ATOM 299 SG CYS A 21 0.568 1.555 -11.538 1.00 60.35 S ATOM 0 H CYS A 21 4.531 -0.251 -11.632 1.00 53.23 H new ATOM 0 HA CYS A 21 1.780 -0.870 -12.429 1.00 60.01 H new ATOM 0 HB2 CYS A 21 2.555 0.695 -10.488 1.00 64.40 H new ATOM 0 HB3 CYS A 21 2.947 1.841 -11.755 1.00 64.40 H new ATOM 304 N THR A 22 2.089 -0.309 -14.823 1.00 3.22 N ATOM 305 CA THR A 22 2.140 0.087 -16.224 1.00 43.34 C ATOM 306 C THR A 22 0.772 -0.044 -16.883 1.00 71.41 C ATOM 307 O THR A 22 0.089 -1.060 -16.753 1.00 71.54 O ATOM 308 CB THR A 22 3.159 -0.759 -17.011 1.00 4.24 C ATOM 309 OG1 THR A 22 4.482 -0.252 -16.801 1.00 22.21 O ATOM 310 CG2 THR A 22 2.837 -0.750 -18.497 1.00 64.43 C ATOM 0 H THR A 22 1.515 -1.132 -14.638 1.00 3.22 H new ATOM 0 HA THR A 22 2.452 1.131 -16.245 1.00 43.34 H new ATOM 0 HB THR A 22 3.102 -1.786 -16.650 1.00 4.24 H new ATOM 0 HG1 THR A 22 5.124 -0.796 -17.303 1.00 22.21 H new ATOM 0 HG21 THR A 22 3.570 -1.354 -19.032 1.00 64.43 H new ATOM 0 HG22 THR A 22 1.841 -1.163 -18.656 1.00 64.43 H new ATOM 0 HG23 THR A 22 2.869 0.274 -18.870 1.00 64.43 H new ATOM 318 N PRO A 23 0.360 1.006 -17.608 1.00 52.12 N ATOM 319 CA PRO A 23 1.164 2.221 -17.769 1.00 51.22 C ATOM 320 C PRO A 23 1.262 3.026 -16.478 1.00 45.41 C ATOM 321 O PRO A 23 0.585 2.745 -15.489 1.00 52.14 O ATOM 322 CB PRO A 23 0.402 3.012 -18.836 1.00 21.12 C ATOM 323 CG PRO A 23 -1.005 2.536 -18.727 1.00 73.32 C ATOM 324 CD PRO A 23 -0.923 1.089 -18.326 1.00 72.22 C ATOM 0 HA PRO A 23 2.195 1.995 -18.042 1.00 51.22 H new ATOM 0 HB2 PRO A 23 0.472 4.085 -18.658 1.00 21.12 H new ATOM 0 HB3 PRO A 23 0.807 2.826 -19.831 1.00 21.12 H new ATOM 0 HG2 PRO A 23 -1.557 3.115 -17.987 1.00 73.32 H new ATOM 0 HG3 PRO A 23 -1.530 2.649 -19.676 1.00 73.32 H new ATOM 0 HD2 PRO A 23 -1.759 0.801 -17.689 1.00 72.22 H new ATOM 0 HD3 PRO A 23 -0.941 0.430 -19.194 1.00 72.22 H new ATOM 332 N PRO A 24 2.126 4.053 -16.484 1.00 53.14 N ATOM 333 CA PRO A 24 2.332 4.921 -15.321 1.00 62.22 C ATOM 334 C PRO A 24 1.126 5.810 -15.039 1.00 74.44 C ATOM 335 O PRO A 24 0.289 5.487 -14.195 1.00 4.21 O ATOM 336 CB PRO A 24 3.540 5.771 -15.723 1.00 23.23 C ATOM 337 CG PRO A 24 3.517 5.782 -17.212 1.00 63.02 C ATOM 338 CD PRO A 24 2.966 4.446 -17.628 1.00 1.11 C ATOM 0 HA PRO A 24 2.482 4.347 -14.406 1.00 62.22 H new ATOM 0 HB2 PRO A 24 3.466 6.780 -15.319 1.00 23.23 H new ATOM 0 HB3 PRO A 24 4.468 5.343 -15.345 1.00 23.23 H new ATOM 0 HG2 PRO A 24 2.894 6.595 -17.587 1.00 63.02 H new ATOM 0 HG3 PRO A 24 4.518 5.934 -17.617 1.00 63.02 H new ATOM 0 HD2 PRO A 24 2.385 4.520 -18.547 1.00 1.11 H new ATOM 0 HD3 PRO A 24 3.761 3.723 -17.810 1.00 1.11 H new ATOM 346 N ILE A 25 1.041 6.928 -15.751 1.00 44.25 N ATOM 347 CA ILE A 25 -0.064 7.862 -15.578 1.00 53.03 C ATOM 348 C ILE A 25 -1.398 7.202 -15.909 1.00 35.45 C ATOM 349 O ILE A 25 -1.712 6.962 -17.075 1.00 41.10 O ATOM 350 CB ILE A 25 0.110 9.111 -16.462 1.00 41.22 C ATOM 351 CG1 ILE A 25 1.559 9.599 -16.413 1.00 45.02 C ATOM 352 CG2 ILE A 25 -0.840 10.212 -16.016 1.00 55.25 C ATOM 353 CD1 ILE A 25 1.767 10.944 -17.073 1.00 51.14 C ATOM 0 H ILE A 25 1.725 7.209 -16.454 1.00 44.25 H new ATOM 0 HA ILE A 25 -0.060 8.165 -14.531 1.00 53.03 H new ATOM 0 HB ILE A 25 -0.130 8.846 -17.492 1.00 41.22 H new ATOM 0 HG12 ILE A 25 1.878 9.661 -15.373 1.00 45.02 H new ATOM 0 HG13 ILE A 25 2.199 8.862 -16.899 1.00 45.02 H new ATOM 0 HG21 ILE A 25 -0.705 11.088 -16.650 1.00 55.25 H new ATOM 0 HG22 ILE A 25 -1.868 9.860 -16.097 1.00 55.25 H new ATOM 0 HG23 ILE A 25 -0.628 10.478 -14.980 1.00 55.25 H new ATOM 0 HD11 ILE A 25 2.817 11.226 -17.000 1.00 51.14 H new ATOM 0 HD12 ILE A 25 1.480 10.883 -18.123 1.00 51.14 H new ATOM 0 HD13 ILE A 25 1.154 11.694 -16.572 1.00 51.14 H new ATOM 365 N ILE A 26 -2.181 6.911 -14.874 1.00 43.34 N ATOM 366 CA ILE A 26 -3.483 6.281 -15.055 1.00 44.42 C ATOM 367 C ILE A 26 -3.336 4.855 -15.575 1.00 1.32 C ATOM 368 O ILE A 26 -3.441 4.607 -16.775 1.00 60.20 O ATOM 369 CB ILE A 26 -4.365 7.083 -16.030 1.00 73.22 C ATOM 370 CG1 ILE A 26 -4.330 8.572 -15.679 1.00 24.52 C ATOM 371 CG2 ILE A 26 -5.794 6.561 -16.003 1.00 20.44 C ATOM 372 CD1 ILE A 26 -4.752 8.867 -14.257 1.00 15.02 C ATOM 0 H ILE A 26 -1.936 7.102 -13.902 1.00 43.34 H new ATOM 0 HA ILE A 26 -3.963 6.260 -14.077 1.00 44.42 H new ATOM 0 HB ILE A 26 -3.971 6.958 -17.039 1.00 73.22 H new ATOM 0 HG12 ILE A 26 -3.320 8.950 -15.836 1.00 24.52 H new ATOM 0 HG13 ILE A 26 -4.983 9.114 -16.363 1.00 24.52 H new ATOM 0 HG21 ILE A 26 -6.405 7.138 -16.697 1.00 20.44 H new ATOM 0 HG22 ILE A 26 -5.804 5.511 -16.297 1.00 20.44 H new ATOM 0 HG23 ILE A 26 -6.198 6.659 -14.996 1.00 20.44 H new ATOM 0 HD11 ILE A 26 -4.703 9.941 -14.078 1.00 15.02 H new ATOM 0 HD12 ILE A 26 -5.773 8.519 -14.101 1.00 15.02 H new ATOM 0 HD13 ILE A 26 -4.084 8.353 -13.565 1.00 15.02 H new ATOM 384 N GLY A 27 -3.094 3.920 -14.661 1.00 41.10 N ATOM 385 CA GLY A 27 -2.938 2.529 -15.046 1.00 15.51 C ATOM 386 C GLY A 27 -2.967 1.592 -13.855 1.00 62.33 C ATOM 387 O GLY A 27 -3.148 2.026 -12.718 1.00 5.33 O ATOM 0 H GLY A 27 -3.003 4.101 -13.661 1.00 41.10 H new ATOM 0 HA2 GLY A 27 -3.733 2.256 -15.739 1.00 15.51 H new ATOM 0 HA3 GLY A 27 -1.995 2.406 -15.578 1.00 15.51 H new ATOM 391 N PHE A 28 -2.789 0.301 -14.117 1.00 34.15 N ATOM 392 CA PHE A 28 -2.798 -0.702 -13.058 1.00 12.44 C ATOM 393 C PHE A 28 -1.579 -1.613 -13.162 1.00 31.43 C ATOM 394 O PHE A 28 -1.199 -2.039 -14.253 1.00 33.20 O ATOM 395 CB PHE A 28 -4.080 -1.535 -13.126 1.00 4.14 C ATOM 396 CG PHE A 28 -5.301 -0.730 -13.466 1.00 0.42 C ATOM 397 CD1 PHE A 28 -5.621 -0.456 -14.786 1.00 31.30 C ATOM 398 CD2 PHE A 28 -6.129 -0.246 -12.466 1.00 32.43 C ATOM 399 CE1 PHE A 28 -6.744 0.285 -15.102 1.00 1.14 C ATOM 400 CE2 PHE A 28 -7.254 0.495 -12.775 1.00 43.33 C ATOM 401 CZ PHE A 28 -7.562 0.760 -14.095 1.00 41.52 C ATOM 0 H PHE A 28 -2.637 -0.075 -15.053 1.00 34.15 H new ATOM 0 HA PHE A 28 -2.761 -0.183 -12.100 1.00 12.44 H new ATOM 0 HB2 PHE A 28 -3.954 -2.321 -13.871 1.00 4.14 H new ATOM 0 HB3 PHE A 28 -4.235 -2.027 -12.166 1.00 4.14 H new ATOM 0 HD1 PHE A 28 -4.986 -0.826 -15.577 1.00 31.30 H new ATOM 0 HD2 PHE A 28 -5.892 -0.450 -11.432 1.00 32.43 H new ATOM 0 HE1 PHE A 28 -6.982 0.492 -16.135 1.00 1.14 H new ATOM 0 HE2 PHE A 28 -7.891 0.866 -11.986 1.00 43.33 H new ATOM 0 HZ PHE A 28 -8.441 1.338 -14.340 1.00 41.52 H new ATOM 411 N CYS A 29 -0.969 -1.909 -12.019 1.00 13.33 N ATOM 412 CA CYS A 29 0.207 -2.769 -11.979 1.00 4.40 C ATOM 413 C CYS A 29 -0.187 -4.237 -12.112 1.00 40.34 C ATOM 414 O CYS A 29 -1.063 -4.723 -11.396 1.00 72.33 O ATOM 415 CB CYS A 29 0.979 -2.553 -10.676 1.00 12.35 C ATOM 416 SG CYS A 29 -0.035 -2.733 -9.173 1.00 12.31 S ATOM 0 H CYS A 29 -1.271 -1.565 -11.107 1.00 13.33 H new ATOM 0 HA CYS A 29 0.847 -2.505 -12.821 1.00 4.40 H new ATOM 0 HB2 CYS A 29 1.804 -3.264 -10.632 1.00 12.35 H new ATOM 0 HB3 CYS A 29 1.419 -1.556 -10.688 1.00 12.35 H new ATOM 421 N LEU A 30 0.466 -4.937 -13.033 1.00 74.32 N ATOM 422 CA LEU A 30 0.184 -6.350 -13.261 1.00 63.51 C ATOM 423 C LEU A 30 1.474 -7.132 -13.491 1.00 73.23 C ATOM 424 O LEU A 30 2.535 -6.548 -13.708 1.00 23.31 O ATOM 425 CB LEU A 30 -0.748 -6.518 -14.462 1.00 53.20 C ATOM 426 CG LEU A 30 -0.502 -5.574 -15.640 1.00 32.04 C ATOM 427 CD1 LEU A 30 0.839 -5.872 -16.291 1.00 60.35 C ATOM 428 CD2 LEU A 30 -1.628 -5.686 -16.657 1.00 53.30 C ATOM 0 H LEU A 30 1.194 -4.550 -13.634 1.00 74.32 H new ATOM 0 HA LEU A 30 -0.306 -6.745 -12.371 1.00 63.51 H new ATOM 0 HB2 LEU A 30 -0.664 -7.544 -14.821 1.00 53.20 H new ATOM 0 HB3 LEU A 30 -1.775 -6.382 -14.122 1.00 53.20 H new ATOM 0 HG LEU A 30 -0.480 -4.551 -15.263 1.00 32.04 H new ATOM 0 HD11 LEU A 30 0.997 -5.191 -17.127 1.00 60.35 H new ATOM 0 HD12 LEU A 30 1.636 -5.740 -15.559 1.00 60.35 H new ATOM 0 HD13 LEU A 30 0.847 -6.900 -16.654 1.00 60.35 H new ATOM 0 HD21 LEU A 30 -1.436 -5.007 -17.488 1.00 53.30 H new ATOM 0 HD22 LEU A 30 -1.682 -6.709 -17.029 1.00 53.30 H new ATOM 0 HD23 LEU A 30 -2.574 -5.422 -16.183 1.00 53.30 H new