USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 213 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 1 CYS N :NH3+ -154:sc= 0.529 (180deg=0.102) USER MOD Single : A 4 HIS : no HD1:sc= -0.863 X(o=-0.86,f=-0.82) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -171:sc= -1.12 (180deg=-1.42) USER MOD Single : A 13 ASN : amide:sc= -2.25 X(o=-2.3,f=-2.2!) USER MOD Single : A 14 GLN : amide:sc= -1.75 K(o=-1.7,f=-2.6!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.476 0.307 -0.025 1.00 2.25 N ATOM 2 CA CYS A 1 2.088 0.608 -1.313 1.00 2.30 C ATOM 3 C CYS A 1 1.211 0.116 -2.460 1.00 72.13 C ATOM 4 O CYS A 1 1.596 -0.783 -3.208 1.00 62.30 O ATOM 5 CB CYS A 1 3.474 -0.033 -1.405 1.00 3.20 C ATOM 6 SG CYS A 1 3.530 -1.766 -0.847 1.00 24.02 S ATOM 0 H1 CYS A 1 1.811 0.988 0.686 1.00 2.25 H new ATOM 0 H2 CYS A 1 0.441 0.374 -0.108 1.00 2.25 H new ATOM 0 H3 CYS A 1 1.738 -0.656 0.267 1.00 2.25 H new ATOM 0 HA CYS A 1 2.189 1.690 -1.395 1.00 2.30 H new ATOM 0 HB2 CYS A 1 3.817 0.016 -2.438 1.00 3.20 H new ATOM 0 HB3 CYS A 1 4.174 0.552 -0.808 1.00 3.20 H new ATOM 11 N ILE A 2 0.030 0.712 -2.593 1.00 24.54 N ATOM 12 CA ILE A 2 -0.901 0.335 -3.649 1.00 24.20 C ATOM 13 C ILE A 2 -1.380 -1.102 -3.473 1.00 24.21 C ATOM 14 O ILE A 2 -0.577 -2.016 -3.286 1.00 71.20 O ATOM 15 CB ILE A 2 -0.261 0.484 -5.042 1.00 74.23 C ATOM 16 CG1 ILE A 2 0.089 1.949 -5.313 1.00 33.53 C ATOM 17 CG2 ILE A 2 -1.199 -0.049 -6.115 1.00 55.00 C ATOM 18 CD1 ILE A 2 -1.123 2.838 -5.481 1.00 1.30 C ATOM 0 H ILE A 2 -0.304 1.458 -1.982 1.00 24.54 H new ATOM 0 HA ILE A 2 -1.753 1.011 -3.575 1.00 24.20 H new ATOM 0 HB ILE A 2 0.659 -0.100 -5.067 1.00 74.23 H new ATOM 0 HG12 ILE A 2 0.696 2.327 -4.490 1.00 33.53 H new ATOM 0 HG13 ILE A 2 0.700 2.008 -6.214 1.00 33.53 H new ATOM 0 HG21 ILE A 2 -0.733 0.063 -7.094 1.00 55.00 H new ATOM 0 HG22 ILE A 2 -1.403 -1.103 -5.929 1.00 55.00 H new ATOM 0 HG23 ILE A 2 -2.134 0.511 -6.092 1.00 55.00 H new ATOM 0 HD11 ILE A 2 -0.800 3.862 -5.670 1.00 1.30 H new ATOM 0 HD12 ILE A 2 -1.720 2.485 -6.322 1.00 1.30 H new ATOM 0 HD13 ILE A 2 -1.724 2.809 -4.572 1.00 1.30 H new ATOM 30 N ALA A 3 -2.693 -1.294 -3.536 1.00 32.14 N ATOM 31 CA ALA A 3 -3.279 -2.620 -3.387 1.00 34.30 C ATOM 32 C ALA A 3 -2.995 -3.486 -4.609 1.00 64.53 C ATOM 33 O ALA A 3 -2.679 -2.976 -5.685 1.00 12.14 O ATOM 34 CB ALA A 3 -4.779 -2.511 -3.153 1.00 22.44 C ATOM 0 H ALA A 3 -3.371 -0.548 -3.689 1.00 32.14 H new ATOM 0 HA ALA A 3 -2.821 -3.097 -2.521 1.00 34.30 H new ATOM 0 HB1 ALA A 3 -5.204 -3.509 -3.044 1.00 22.44 H new ATOM 0 HB2 ALA A 3 -4.965 -1.936 -2.246 1.00 22.44 H new ATOM 0 HB3 ALA A 3 -5.244 -2.010 -4.002 1.00 22.44 H new ATOM 40 N HIS A 4 -3.107 -4.800 -4.437 1.00 52.25 N ATOM 41 CA HIS A 4 -2.861 -5.737 -5.528 1.00 34.34 C ATOM 42 C HIS A 4 -3.677 -5.362 -6.761 1.00 42.22 C ATOM 43 O HIS A 4 -4.906 -5.308 -6.712 1.00 61.04 O ATOM 44 CB HIS A 4 -3.203 -7.162 -5.090 1.00 54.21 C ATOM 45 CG HIS A 4 -2.165 -7.783 -4.207 1.00 13.42 C ATOM 46 ND1 HIS A 4 -1.509 -7.087 -3.213 1.00 61.34 N ATOM 47 CD2 HIS A 4 -1.672 -9.043 -4.171 1.00 14.33 C ATOM 48 CE1 HIS A 4 -0.656 -7.892 -2.605 1.00 61.25 C ATOM 49 NE2 HIS A 4 -0.736 -9.085 -3.167 1.00 41.02 N ATOM 0 H HIS A 4 -3.366 -5.239 -3.554 1.00 52.25 H new ATOM 0 HA HIS A 4 -1.803 -5.687 -5.786 1.00 34.34 H new ATOM 0 HB2 HIS A 4 -4.157 -7.152 -4.563 1.00 54.21 H new ATOM 0 HB3 HIS A 4 -3.334 -7.784 -5.976 1.00 54.21 H new ATOM 0 HD2 HIS A 4 -1.961 -9.863 -4.812 1.00 14.33 H new ATOM 0 HE1 HIS A 4 -0.004 -7.621 -1.788 1.00 61.25 H new ATOM 0 HE2 HIS A 4 -0.191 -9.904 -2.899 1.00 41.02 H new ATOM 57 N TYR A 5 -2.985 -5.102 -7.865 1.00 61.30 N ATOM 58 CA TYR A 5 -3.645 -4.729 -9.110 1.00 44.55 C ATOM 59 C TYR A 5 -4.560 -3.525 -8.903 1.00 25.54 C ATOM 60 O TYR A 5 -5.610 -3.414 -9.533 1.00 11.21 O ATOM 61 CB TYR A 5 -4.450 -5.907 -9.659 1.00 34.41 C ATOM 62 CG TYR A 5 -3.845 -7.256 -9.339 1.00 15.44 C ATOM 63 CD1 TYR A 5 -2.612 -7.627 -9.859 1.00 42.44 C ATOM 64 CD2 TYR A 5 -4.508 -8.159 -8.516 1.00 44.42 C ATOM 65 CE1 TYR A 5 -2.055 -8.858 -9.570 1.00 54.41 C ATOM 66 CE2 TYR A 5 -3.958 -9.391 -8.220 1.00 72.04 C ATOM 67 CZ TYR A 5 -2.732 -9.736 -8.750 1.00 31.02 C ATOM 68 OH TYR A 5 -2.182 -10.963 -8.459 1.00 31.33 O ATOM 0 H TYR A 5 -1.967 -5.143 -7.923 1.00 61.30 H new ATOM 0 HA TYR A 5 -2.875 -4.457 -9.832 1.00 44.55 H new ATOM 0 HB2 TYR A 5 -5.461 -5.866 -9.253 1.00 34.41 H new ATOM 0 HB3 TYR A 5 -4.537 -5.804 -10.741 1.00 34.41 H new ATOM 0 HD1 TYR A 5 -2.079 -6.941 -10.501 1.00 42.44 H new ATOM 0 HD2 TYR A 5 -5.469 -7.893 -8.101 1.00 44.42 H new ATOM 0 HE1 TYR A 5 -1.095 -9.131 -9.984 1.00 54.41 H new ATOM 0 HE2 TYR A 5 -4.485 -10.080 -7.577 1.00 72.04 H new ATOM 0 HH TYR A 5 -2.785 -11.460 -7.868 1.00 31.33 H new ATOM 78 N GLY A 6 -4.151 -2.626 -8.013 1.00 3.11 N ATOM 79 CA GLY A 6 -4.943 -1.442 -7.737 1.00 35.11 C ATOM 80 C GLY A 6 -4.421 -0.214 -8.456 1.00 74.11 C ATOM 81 O GLY A 6 -3.225 -0.103 -8.723 1.00 24.10 O ATOM 0 H GLY A 6 -3.285 -2.697 -7.478 1.00 3.11 H new ATOM 0 HA2 GLY A 6 -5.976 -1.622 -8.035 1.00 35.11 H new ATOM 0 HA3 GLY A 6 -4.949 -1.255 -6.663 1.00 35.11 H new ATOM 85 N LYS A 7 -5.321 0.711 -8.773 1.00 1.11 N ATOM 86 CA LYS A 7 -4.946 1.938 -9.466 1.00 60.22 C ATOM 87 C LYS A 7 -3.796 2.638 -8.750 1.00 23.12 C ATOM 88 O LYS A 7 -3.635 2.507 -7.536 1.00 15.21 O ATOM 89 CB LYS A 7 -6.148 2.880 -9.565 1.00 60.22 C ATOM 90 CG LYS A 7 -6.635 3.098 -10.987 1.00 64.44 C ATOM 91 CD LYS A 7 -6.527 4.557 -11.396 1.00 51.13 C ATOM 92 CE LYS A 7 -5.087 5.044 -11.352 1.00 23.31 C ATOM 93 NZ LYS A 7 -4.977 6.486 -11.707 1.00 33.22 N ATOM 0 H LYS A 7 -6.316 0.634 -8.561 1.00 1.11 H new ATOM 0 HA LYS A 7 -4.617 1.672 -10.470 1.00 60.22 H new ATOM 0 HB2 LYS A 7 -6.966 2.476 -8.968 1.00 60.22 H new ATOM 0 HB3 LYS A 7 -5.881 3.843 -9.130 1.00 60.22 H new ATOM 0 HG2 LYS A 7 -6.050 2.483 -11.671 1.00 64.44 H new ATOM 0 HG3 LYS A 7 -7.671 2.771 -11.072 1.00 64.44 H new ATOM 0 HD2 LYS A 7 -6.924 4.684 -12.403 1.00 51.13 H new ATOM 0 HD3 LYS A 7 -7.139 5.168 -10.733 1.00 51.13 H new ATOM 0 HE2 LYS A 7 -4.680 4.884 -10.354 1.00 23.31 H new ATOM 0 HE3 LYS A 7 -4.483 4.454 -12.041 1.00 23.31 H new ATOM 0 HZ1 LYS A 7 -3.975 6.742 -11.814 1.00 33.22 H new ATOM 0 HZ2 LYS A 7 -5.477 6.662 -12.602 1.00 33.22 H new ATOM 0 HZ3 LYS A 7 -5.402 7.063 -10.953 1.00 33.22 H new ATOM 107 N CYS A 8 -2.998 3.382 -9.508 1.00 42.22 N ATOM 108 CA CYS A 8 -1.863 4.104 -8.946 1.00 42.22 C ATOM 109 C CYS A 8 -2.035 5.610 -9.122 1.00 12.23 C ATOM 110 O CYS A 8 -2.849 6.063 -9.927 1.00 61.43 O ATOM 111 CB CYS A 8 -0.562 3.648 -9.610 1.00 30.10 C ATOM 112 SG CYS A 8 -0.405 1.840 -9.773 1.00 41.42 S ATOM 0 H CYS A 8 -3.117 3.501 -10.514 1.00 42.22 H new ATOM 0 HA CYS A 8 -1.816 3.883 -7.880 1.00 42.22 H new ATOM 0 HB2 CYS A 8 -0.494 4.099 -10.600 1.00 30.10 H new ATOM 0 HB3 CYS A 8 0.281 4.024 -9.030 1.00 30.10 H new ATOM 117 N ASP A 9 -1.264 6.381 -8.363 1.00 30.44 N ATOM 118 CA ASP A 9 -1.330 7.836 -8.435 1.00 23.35 C ATOM 119 C ASP A 9 -1.010 8.325 -9.844 1.00 0.15 C ATOM 120 O ASP A 9 -1.299 9.468 -10.195 1.00 71.02 O ATOM 121 CB ASP A 9 -0.360 8.462 -7.431 1.00 65.44 C ATOM 122 CG ASP A 9 -0.834 9.813 -6.933 1.00 63.40 C ATOM 123 OD1 ASP A 9 -1.562 10.498 -7.680 1.00 74.33 O ATOM 124 OD2 ASP A 9 -0.475 10.185 -5.796 1.00 12.20 O ATOM 0 H ASP A 9 -0.586 6.023 -7.691 1.00 30.44 H new ATOM 0 HA ASP A 9 -2.346 8.142 -8.186 1.00 23.35 H new ATOM 0 HB2 ASP A 9 -0.235 7.789 -6.583 1.00 65.44 H new ATOM 0 HB3 ASP A 9 0.619 8.573 -7.897 1.00 65.44 H new ATOM 129 N GLY A 10 -0.410 7.451 -10.646 1.00 41.33 N ATOM 130 CA GLY A 10 -0.059 7.813 -12.007 1.00 55.42 C ATOM 131 C GLY A 10 1.434 7.992 -12.193 1.00 42.14 C ATOM 132 O GLY A 10 2.145 7.038 -12.509 1.00 64.14 O ATOM 0 H GLY A 10 -0.161 6.499 -10.378 1.00 41.33 H new ATOM 0 HA2 GLY A 10 -0.417 7.041 -12.689 1.00 55.42 H new ATOM 0 HA3 GLY A 10 -0.569 8.738 -12.277 1.00 55.42 H new ATOM 136 N ILE A 11 1.911 9.217 -11.999 1.00 13.11 N ATOM 137 CA ILE A 11 3.329 9.517 -12.148 1.00 3.01 C ATOM 138 C ILE A 11 4.172 8.675 -11.196 1.00 1.31 C ATOM 139 O ILE A 11 5.375 8.508 -11.399 1.00 60.41 O ATOM 140 CB ILE A 11 3.620 11.008 -11.891 1.00 75.43 C ATOM 141 CG1 ILE A 11 3.158 11.405 -10.488 1.00 1.23 C ATOM 142 CG2 ILE A 11 2.937 11.869 -12.943 1.00 74.01 C ATOM 143 CD1 ILE A 11 4.255 12.009 -9.639 1.00 43.24 C ATOM 0 H ILE A 11 1.336 10.018 -11.738 1.00 13.11 H new ATOM 0 HA ILE A 11 3.596 9.275 -13.177 1.00 3.01 H new ATOM 0 HB ILE A 11 4.696 11.171 -11.959 1.00 75.43 H new ATOM 0 HG12 ILE A 11 2.340 12.120 -10.572 1.00 1.23 H new ATOM 0 HG13 ILE A 11 2.761 10.525 -9.982 1.00 1.23 H new ATOM 0 HG21 ILE A 11 3.152 12.920 -12.748 1.00 74.01 H new ATOM 0 HG22 ILE A 11 3.309 11.600 -13.931 1.00 74.01 H new ATOM 0 HG23 ILE A 11 1.860 11.705 -12.904 1.00 74.01 H new ATOM 0 HD11 ILE A 11 3.856 12.266 -8.658 1.00 43.24 H new ATOM 0 HD12 ILE A 11 5.064 11.288 -9.524 1.00 43.24 H new ATOM 0 HD13 ILE A 11 4.636 12.908 -10.123 1.00 43.24 H new ATOM 155 N ILE A 12 3.533 8.147 -10.158 1.00 74.11 N ATOM 156 CA ILE A 12 4.223 7.320 -9.176 1.00 60.34 C ATOM 157 C ILE A 12 4.009 5.837 -9.459 1.00 34.31 C ATOM 158 O ILE A 12 2.945 5.288 -9.174 1.00 62.31 O ATOM 159 CB ILE A 12 3.749 7.632 -7.744 1.00 64.35 C ATOM 160 CG1 ILE A 12 3.784 9.140 -7.490 1.00 15.11 C ATOM 161 CG2 ILE A 12 4.613 6.898 -6.729 1.00 51.03 C ATOM 162 CD1 ILE A 12 3.300 9.531 -6.111 1.00 53.31 C ATOM 0 H ILE A 12 2.538 8.277 -9.975 1.00 74.11 H new ATOM 0 HA ILE A 12 5.285 7.553 -9.257 1.00 60.34 H new ATOM 0 HB ILE A 12 2.721 7.288 -7.633 1.00 64.35 H new ATOM 0 HG12 ILE A 12 4.804 9.499 -7.624 1.00 15.11 H new ATOM 0 HG13 ILE A 12 3.169 9.641 -8.238 1.00 15.11 H new ATOM 0 HG21 ILE A 12 4.266 7.128 -5.722 1.00 51.03 H new ATOM 0 HG22 ILE A 12 4.543 5.824 -6.900 1.00 51.03 H new ATOM 0 HG23 ILE A 12 5.650 7.215 -6.837 1.00 51.03 H new ATOM 0 HD11 ILE A 12 3.352 10.614 -6.001 1.00 53.31 H new ATOM 0 HD12 ILE A 12 2.269 9.202 -5.980 1.00 53.31 H new ATOM 0 HD13 ILE A 12 3.930 9.059 -5.357 1.00 53.31 H new ATOM 174 N ASN A 13 5.028 5.193 -10.020 1.00 14.44 N ATOM 175 CA ASN A 13 4.951 3.773 -10.340 1.00 24.43 C ATOM 176 C ASN A 13 5.417 2.924 -9.161 1.00 35.45 C ATOM 177 O ASN A 13 5.962 1.836 -9.344 1.00 62.10 O ATOM 178 CB ASN A 13 5.800 3.460 -11.574 1.00 3.33 C ATOM 179 CG ASN A 13 5.293 4.164 -12.818 1.00 1.04 C ATOM 180 OD1 ASN A 13 4.820 3.524 -13.757 1.00 11.21 O ATOM 181 ND2 ASN A 13 5.390 5.488 -12.829 1.00 43.40 N ATOM 0 H ASN A 13 5.916 5.632 -10.262 1.00 14.44 H new ATOM 0 HA ASN A 13 3.910 3.530 -10.552 1.00 24.43 H new ATOM 0 HB2 ASN A 13 6.832 3.757 -11.387 1.00 3.33 H new ATOM 0 HB3 ASN A 13 5.804 2.384 -11.745 1.00 3.33 H new ATOM 0 HD21 ASN A 13 5.065 6.016 -13.639 1.00 43.40 H new ATOM 0 HD22 ASN A 13 5.789 5.977 -12.028 1.00 43.40 H new ATOM 188 N GLN A 14 5.196 3.429 -7.951 1.00 73.32 N ATOM 189 CA GLN A 14 5.592 2.717 -6.742 1.00 65.53 C ATOM 190 C GLN A 14 4.559 1.659 -6.370 1.00 31.33 C ATOM 191 O GLN A 14 3.846 1.795 -5.375 1.00 1.21 O ATOM 192 CB GLN A 14 5.775 3.698 -5.584 1.00 5.25 C ATOM 193 CG GLN A 14 7.194 4.230 -5.455 1.00 54.53 C ATOM 194 CD GLN A 14 7.658 4.961 -6.700 1.00 73.42 C ATOM 195 OE1 GLN A 14 7.584 6.187 -6.778 1.00 43.32 O ATOM 196 NE2 GLN A 14 8.139 4.208 -7.683 1.00 3.51 N ATOM 0 H GLN A 14 4.745 4.328 -7.782 1.00 73.32 H new ATOM 0 HA GLN A 14 6.541 2.218 -6.939 1.00 65.53 H new ATOM 0 HB2 GLN A 14 5.092 4.537 -5.718 1.00 5.25 H new ATOM 0 HB3 GLN A 14 5.495 3.205 -4.653 1.00 5.25 H new ATOM 0 HG2 GLN A 14 7.249 4.904 -4.600 1.00 54.53 H new ATOM 0 HG3 GLN A 14 7.872 3.401 -5.251 1.00 54.53 H new ATOM 0 HE21 GLN A 14 8.182 3.195 -7.575 1.00 3.51 H new ATOM 0 HE22 GLN A 14 8.466 4.643 -8.546 1.00 3.51 H new ATOM 205 N CYS A 15 4.482 0.604 -7.175 1.00 3.15 N ATOM 206 CA CYS A 15 3.536 -0.477 -6.931 1.00 34.32 C ATOM 207 C CYS A 15 4.261 -1.747 -6.495 1.00 72.31 C ATOM 208 O CYS A 15 4.871 -2.438 -7.312 1.00 33.53 O ATOM 209 CB CYS A 15 2.710 -0.754 -8.189 1.00 64.21 C ATOM 210 SG CYS A 15 1.179 -1.692 -7.883 1.00 21.14 S ATOM 0 H CYS A 15 5.064 0.475 -8.002 1.00 3.15 H new ATOM 0 HA CYS A 15 2.868 -0.167 -6.127 1.00 34.32 H new ATOM 0 HB2 CYS A 15 2.454 0.196 -8.659 1.00 64.21 H new ATOM 0 HB3 CYS A 15 3.325 -1.305 -8.900 1.00 64.21 H new ATOM 215 N CYS A 16 4.190 -2.049 -5.203 1.00 11.21 N ATOM 216 CA CYS A 16 4.839 -3.235 -4.657 1.00 51.41 C ATOM 217 C CYS A 16 4.551 -4.459 -5.521 1.00 54.12 C ATOM 218 O CYS A 16 5.443 -4.988 -6.184 1.00 50.44 O ATOM 219 CB CYS A 16 4.367 -3.486 -3.224 1.00 13.23 C ATOM 220 SG CYS A 16 5.174 -2.429 -1.979 1.00 22.02 S ATOM 0 H CYS A 16 3.689 -1.488 -4.514 1.00 11.21 H new ATOM 0 HA CYS A 16 5.915 -3.060 -4.653 1.00 51.41 H new ATOM 0 HB2 CYS A 16 3.290 -3.329 -3.175 1.00 13.23 H new ATOM 0 HB3 CYS A 16 4.549 -4.531 -2.971 1.00 13.23 H new ATOM 225 N ASP A 17 3.299 -4.903 -5.508 1.00 72.53 N ATOM 226 CA ASP A 17 2.892 -6.064 -6.291 1.00 74.34 C ATOM 227 C ASP A 17 1.784 -5.696 -7.274 1.00 4.21 C ATOM 228 O ASP A 17 1.103 -4.681 -7.127 1.00 32.11 O ATOM 229 CB ASP A 17 2.418 -7.188 -5.368 1.00 63.34 C ATOM 230 CG ASP A 17 1.843 -6.665 -4.067 1.00 22.21 C ATOM 231 OD1 ASP A 17 0.960 -5.785 -4.121 1.00 15.33 O ATOM 232 OD2 ASP A 17 2.278 -7.136 -2.994 1.00 55.44 O ATOM 0 H ASP A 17 2.549 -4.477 -4.964 1.00 72.53 H new ATOM 0 HA ASP A 17 3.756 -6.410 -6.858 1.00 74.34 H new ATOM 0 HB2 ASP A 17 1.663 -7.783 -5.882 1.00 63.34 H new ATOM 0 HB3 ASP A 17 3.254 -7.853 -5.151 1.00 63.34 H new ATOM 237 N PRO A 18 1.600 -6.538 -8.301 1.00 41.05 N ATOM 238 CA PRO A 18 2.406 -7.749 -8.487 1.00 53.51 C ATOM 239 C PRO A 18 3.846 -7.433 -8.877 1.00 13.52 C ATOM 240 O PRO A 18 4.788 -7.966 -8.292 1.00 21.23 O ATOM 241 CB PRO A 18 1.691 -8.479 -9.627 1.00 2.21 C ATOM 242 CG PRO A 18 0.986 -7.405 -10.381 1.00 61.15 C ATOM 243 CD PRO A 18 0.592 -6.373 -9.362 1.00 14.14 C ATOM 0 HA PRO A 18 2.482 -8.333 -7.570 1.00 53.51 H new ATOM 0 HB2 PRO A 18 2.399 -9.010 -10.263 1.00 2.21 H new ATOM 0 HB3 PRO A 18 0.989 -9.220 -9.244 1.00 2.21 H new ATOM 0 HG2 PRO A 18 1.635 -6.973 -11.143 1.00 61.15 H new ATOM 0 HG3 PRO A 18 0.110 -7.800 -10.895 1.00 61.15 H new ATOM 0 HD2 PRO A 18 0.611 -5.367 -9.781 1.00 14.14 H new ATOM 0 HD3 PRO A 18 -0.417 -6.543 -8.987 1.00 14.14 H new ATOM 251 N TRP A 19 4.008 -6.562 -9.867 1.00 21.42 N ATOM 252 CA TRP A 19 5.334 -6.175 -10.334 1.00 25.31 C ATOM 253 C TRP A 19 5.473 -4.658 -10.383 1.00 53.33 C ATOM 254 O TRP A 19 5.837 -4.025 -9.391 1.00 41.13 O ATOM 255 CB TRP A 19 5.604 -6.770 -11.717 1.00 40.43 C ATOM 256 CG TRP A 19 5.834 -8.250 -11.693 1.00 23.40 C ATOM 257 CD1 TRP A 19 4.972 -9.221 -12.117 1.00 42.12 C ATOM 258 CD2 TRP A 19 7.002 -8.928 -11.218 1.00 24.32 C ATOM 259 NE1 TRP A 19 5.534 -10.461 -11.934 1.00 61.54 N ATOM 260 CE2 TRP A 19 6.780 -10.309 -11.385 1.00 74.20 C ATOM 261 CE3 TRP A 19 8.215 -8.504 -10.670 1.00 5.55 C ATOM 262 CZ2 TRP A 19 7.725 -11.265 -11.022 1.00 11.31 C ATOM 263 CZ3 TRP A 19 9.153 -9.453 -10.309 1.00 75.14 C ATOM 264 CH2 TRP A 19 8.904 -10.821 -10.487 1.00 53.43 C ATOM 0 H TRP A 19 3.238 -6.111 -10.361 1.00 21.42 H new ATOM 0 HA TRP A 19 6.068 -6.565 -9.629 1.00 25.31 H new ATOM 0 HB2 TRP A 19 4.759 -6.552 -12.370 1.00 40.43 H new ATOM 0 HB3 TRP A 19 6.476 -6.281 -12.151 1.00 40.43 H new ATOM 0 HD1 TRP A 19 3.993 -9.040 -12.535 1.00 42.12 H new ATOM 0 HE1 TRP A 19 5.095 -11.351 -12.169 1.00 61.54 H new ATOM 0 HE3 TRP A 19 8.417 -7.452 -10.531 1.00 5.55 H new ATOM 0 HZ2 TRP A 19 7.534 -12.319 -11.158 1.00 11.31 H new ATOM 0 HZ3 TRP A 19 10.093 -9.135 -9.883 1.00 75.14 H new ATOM 0 HH2 TRP A 19 9.657 -11.539 -10.196 1.00 53.43 H new ATOM 275 N LEU A 20 5.180 -4.079 -11.542 1.00 52.35 N ATOM 276 CA LEU A 20 5.271 -2.634 -11.721 1.00 3.33 C ATOM 277 C LEU A 20 3.946 -2.061 -12.211 1.00 54.51 C ATOM 278 O LEU A 20 3.091 -2.789 -12.717 1.00 43.22 O ATOM 279 CB LEU A 20 6.386 -2.292 -12.711 1.00 55.34 C ATOM 280 CG LEU A 20 6.434 -3.136 -13.985 1.00 73.31 C ATOM 281 CD1 LEU A 20 7.012 -2.331 -15.138 1.00 54.43 C ATOM 282 CD2 LEU A 20 7.247 -4.402 -13.756 1.00 3.44 C ATOM 0 H LEU A 20 4.877 -4.588 -12.372 1.00 52.35 H new ATOM 0 HA LEU A 20 5.503 -2.187 -10.754 1.00 3.33 H new ATOM 0 HB2 LEU A 20 6.283 -1.245 -12.996 1.00 55.34 H new ATOM 0 HB3 LEU A 20 7.343 -2.390 -12.198 1.00 55.34 H new ATOM 0 HG LEU A 20 5.415 -3.424 -14.245 1.00 73.31 H new ATOM 0 HD11 LEU A 20 7.038 -2.949 -16.036 1.00 54.43 H new ATOM 0 HD12 LEU A 20 6.389 -1.455 -15.318 1.00 54.43 H new ATOM 0 HD13 LEU A 20 8.024 -2.012 -14.888 1.00 54.43 H new ATOM 0 HD21 LEU A 20 7.270 -4.990 -14.673 1.00 3.44 H new ATOM 0 HD22 LEU A 20 8.264 -4.134 -13.471 1.00 3.44 H new ATOM 0 HD23 LEU A 20 6.789 -4.989 -12.960 1.00 3.44 H new ATOM 294 N CYS A 21 3.781 -0.751 -12.060 1.00 2.41 N ATOM 295 CA CYS A 21 2.561 -0.078 -12.489 1.00 31.04 C ATOM 296 C CYS A 21 2.705 0.457 -13.910 1.00 45.23 C ATOM 297 O CYS A 21 3.370 1.468 -14.141 1.00 52.21 O ATOM 298 CB CYS A 21 2.222 1.067 -11.533 1.00 2.54 C ATOM 299 SG CYS A 21 0.466 1.553 -11.546 1.00 45.14 S ATOM 0 H CYS A 21 4.478 -0.134 -11.643 1.00 2.41 H new ATOM 0 HA CYS A 21 1.750 -0.806 -12.475 1.00 31.04 H new ATOM 0 HB2 CYS A 21 2.499 0.774 -10.520 1.00 2.54 H new ATOM 0 HB3 CYS A 21 2.830 1.934 -11.792 1.00 2.54 H new ATOM 304 N THR A 22 2.078 -0.228 -14.861 1.00 42.14 N ATOM 305 CA THR A 22 2.137 0.177 -16.260 1.00 61.12 C ATOM 306 C THR A 22 0.778 0.026 -16.934 1.00 20.01 C ATOM 307 O THR A 22 0.109 -1.001 -16.814 1.00 4.10 O ATOM 308 CB THR A 22 3.178 -0.647 -17.040 1.00 65.53 C ATOM 309 OG1 THR A 22 4.489 -0.113 -16.822 1.00 61.43 O ATOM 310 CG2 THR A 22 2.866 -0.645 -18.529 1.00 74.10 C ATOM 0 H THR A 22 1.523 -1.066 -14.688 1.00 42.14 H new ATOM 0 HA THR A 22 2.431 1.226 -16.273 1.00 61.12 H new ATOM 0 HB THR A 22 3.139 -1.675 -16.678 1.00 65.53 H new ATOM 0 HG1 THR A 22 5.145 -0.644 -17.320 1.00 61.43 H new ATOM 0 HG21 THR A 22 3.615 -1.233 -19.059 1.00 74.10 H new ATOM 0 HG22 THR A 22 1.880 -1.079 -18.695 1.00 74.10 H new ATOM 0 HG23 THR A 22 2.879 0.379 -18.902 1.00 74.10 H new ATOM 318 N PRO A 23 0.358 1.072 -17.661 1.00 33.20 N ATOM 319 CA PRO A 23 1.145 2.299 -17.810 1.00 53.45 C ATOM 320 C PRO A 23 1.217 3.103 -16.516 1.00 60.15 C ATOM 321 O PRO A 23 0.527 2.814 -15.539 1.00 20.24 O ATOM 322 CB PRO A 23 0.382 3.081 -18.883 1.00 43.13 C ATOM 323 CG PRO A 23 -1.019 2.583 -18.791 1.00 43.10 C ATOM 324 CD PRO A 23 -0.919 1.137 -18.393 1.00 24.44 C ATOM 0 HA PRO A 23 2.182 2.089 -18.072 1.00 53.45 H new ATOM 0 HB2 PRO A 23 0.433 4.155 -18.702 1.00 43.13 H new ATOM 0 HB3 PRO A 23 0.800 2.905 -19.874 1.00 43.13 H new ATOM 0 HG2 PRO A 23 -1.588 3.152 -18.055 1.00 43.10 H new ATOM 0 HG3 PRO A 23 -1.535 2.690 -19.745 1.00 43.10 H new ATOM 0 HD2 PRO A 23 -1.757 0.834 -17.766 1.00 24.44 H new ATOM 0 HD3 PRO A 23 -0.918 0.480 -19.263 1.00 24.44 H new ATOM 332 N PRO A 24 2.071 4.137 -16.508 1.00 24.21 N ATOM 333 CA PRO A 24 2.253 5.004 -15.340 1.00 21.11 C ATOM 334 C PRO A 24 1.035 5.882 -15.075 1.00 32.24 C ATOM 335 O PRO A 24 0.148 5.513 -14.304 1.00 23.41 O ATOM 336 CB PRO A 24 3.460 5.865 -15.722 1.00 33.13 C ATOM 337 CG PRO A 24 3.459 5.879 -17.211 1.00 70.04 C ATOM 338 CD PRO A 24 2.926 4.539 -17.638 1.00 15.32 C ATOM 0 HA PRO A 24 2.394 4.430 -14.424 1.00 21.11 H new ATOM 0 HB2 PRO A 24 3.371 6.873 -15.317 1.00 33.13 H new ATOM 0 HB3 PRO A 24 4.386 5.444 -15.331 1.00 33.13 H new ATOM 0 HG2 PRO A 24 2.835 6.687 -17.593 1.00 70.04 H new ATOM 0 HG3 PRO A 24 4.464 6.041 -17.600 1.00 70.04 H new ATOM 0 HD2 PRO A 24 2.359 4.609 -18.566 1.00 15.32 H new ATOM 0 HD3 PRO A 24 3.730 3.823 -17.809 1.00 15.32 H new ATOM 346 N ILE A 25 0.998 7.044 -15.718 1.00 34.04 N ATOM 347 CA ILE A 25 -0.113 7.973 -15.552 1.00 13.05 C ATOM 348 C ILE A 25 -1.446 7.295 -15.849 1.00 33.33 C ATOM 349 O ILE A 25 -1.780 7.041 -17.006 1.00 75.23 O ATOM 350 CB ILE A 25 0.040 9.202 -16.466 1.00 55.54 C ATOM 351 CG1 ILE A 25 1.462 9.760 -16.375 1.00 75.11 C ATOM 352 CG2 ILE A 25 -0.979 10.270 -16.094 1.00 24.23 C ATOM 353 CD1 ILE A 25 2.260 9.591 -17.649 1.00 31.43 C ATOM 0 H ILE A 25 1.724 7.365 -16.359 1.00 34.04 H new ATOM 0 HA ILE A 25 -0.098 8.300 -14.512 1.00 13.05 H new ATOM 0 HB ILE A 25 -0.144 8.895 -17.496 1.00 55.54 H new ATOM 0 HG12 ILE A 25 1.412 10.820 -16.125 1.00 75.11 H new ATOM 0 HG13 ILE A 25 1.987 9.264 -15.559 1.00 75.11 H new ATOM 0 HG21 ILE A 25 -0.858 11.133 -16.749 1.00 24.23 H new ATOM 0 HG22 ILE A 25 -1.986 9.867 -16.207 1.00 24.23 H new ATOM 0 HG23 ILE A 25 -0.824 10.576 -15.059 1.00 24.23 H new ATOM 0 HD11 ILE A 25 3.257 10.009 -17.512 1.00 31.43 H new ATOM 0 HD12 ILE A 25 2.341 8.531 -17.890 1.00 31.43 H new ATOM 0 HD13 ILE A 25 1.758 10.111 -18.465 1.00 31.43 H new ATOM 365 N ILE A 26 -2.204 7.006 -14.796 1.00 72.43 N ATOM 366 CA ILE A 26 -3.502 6.360 -14.945 1.00 33.41 C ATOM 367 C ILE A 26 -3.352 4.943 -15.489 1.00 54.13 C ATOM 368 O ILE A 26 -3.471 4.713 -16.692 1.00 41.20 O ATOM 369 CB ILE A 26 -4.427 7.162 -15.880 1.00 24.31 C ATOM 370 CG1 ILE A 26 -4.454 8.634 -15.465 1.00 52.22 C ATOM 371 CG2 ILE A 26 -5.831 6.576 -15.867 1.00 64.31 C ATOM 372 CD1 ILE A 26 -5.058 8.866 -14.098 1.00 34.31 C ATOM 0 H ILE A 26 -1.942 7.209 -13.831 1.00 72.43 H new ATOM 0 HA ILE A 26 -3.950 6.320 -13.952 1.00 33.41 H new ATOM 0 HB ILE A 26 -4.037 7.097 -16.896 1.00 24.31 H new ATOM 0 HG12 ILE A 26 -3.436 9.024 -15.474 1.00 52.22 H new ATOM 0 HG13 ILE A 26 -5.020 9.201 -16.204 1.00 52.22 H new ATOM 0 HG21 ILE A 26 -6.473 7.154 -16.532 1.00 64.31 H new ATOM 0 HG22 ILE A 26 -5.796 5.540 -16.205 1.00 64.31 H new ATOM 0 HG23 ILE A 26 -6.232 6.614 -14.854 1.00 64.31 H new ATOM 0 HD11 ILE A 26 -5.044 9.932 -13.870 1.00 34.31 H new ATOM 0 HD12 ILE A 26 -6.087 8.506 -14.089 1.00 34.31 H new ATOM 0 HD13 ILE A 26 -4.479 8.327 -13.348 1.00 34.31 H new ATOM 384 N GLY A 27 -3.092 3.995 -14.594 1.00 14.01 N ATOM 385 CA GLY A 27 -2.932 2.612 -15.003 1.00 73.02 C ATOM 386 C GLY A 27 -2.963 1.653 -13.830 1.00 35.22 C ATOM 387 O GLY A 27 -3.147 2.067 -12.685 1.00 20.21 O ATOM 0 H GLY A 27 -2.989 4.160 -13.593 1.00 14.01 H new ATOM 0 HA2 GLY A 27 -3.725 2.350 -15.704 1.00 73.02 H new ATOM 0 HA3 GLY A 27 -1.987 2.501 -15.534 1.00 73.02 H new ATOM 391 N PHE A 28 -2.785 0.367 -14.114 1.00 35.11 N ATOM 392 CA PHE A 28 -2.797 -0.655 -13.073 1.00 42.43 C ATOM 393 C PHE A 28 -1.577 -1.563 -13.190 1.00 64.40 C ATOM 394 O PHE A 28 -1.198 -1.976 -14.287 1.00 2.32 O ATOM 395 CB PHE A 28 -4.077 -1.488 -13.161 1.00 13.45 C ATOM 396 CG PHE A 28 -5.302 -0.674 -13.468 1.00 1.14 C ATOM 397 CD1 PHE A 28 -5.621 -0.345 -14.775 1.00 40.41 C ATOM 398 CD2 PHE A 28 -6.134 -0.239 -12.449 1.00 12.10 C ATOM 399 CE1 PHE A 28 -6.747 0.405 -15.060 1.00 62.33 C ATOM 400 CE2 PHE A 28 -7.262 0.510 -12.728 1.00 43.41 C ATOM 401 CZ PHE A 28 -7.569 0.832 -14.036 1.00 22.43 C ATOM 0 H PHE A 28 -2.631 0.008 -15.056 1.00 35.11 H new ATOM 0 HA PHE A 28 -2.764 -0.154 -12.106 1.00 42.43 H new ATOM 0 HB2 PHE A 28 -3.954 -2.249 -13.932 1.00 13.45 H new ATOM 0 HB3 PHE A 28 -4.226 -2.012 -12.217 1.00 13.45 H new ATOM 0 HD1 PHE A 28 -4.983 -0.678 -15.580 1.00 40.41 H new ATOM 0 HD2 PHE A 28 -5.899 -0.488 -11.425 1.00 12.10 H new ATOM 0 HE1 PHE A 28 -6.984 0.657 -16.083 1.00 62.33 H new ATOM 0 HE2 PHE A 28 -7.902 0.843 -11.925 1.00 43.41 H new ATOM 0 HZ PHE A 28 -8.450 1.416 -14.257 1.00 22.43 H new ATOM 411 N CYS A 29 -0.965 -1.871 -12.051 1.00 63.44 N ATOM 412 CA CYS A 29 0.213 -2.730 -12.024 1.00 2.04 C ATOM 413 C CYS A 29 -0.180 -4.198 -12.164 1.00 51.33 C ATOM 414 O CYS A 29 -1.049 -4.691 -11.444 1.00 22.02 O ATOM 415 CB CYS A 29 0.991 -2.522 -10.723 1.00 4.40 C ATOM 416 SG CYS A 29 -0.017 -2.702 -9.216 1.00 64.13 S ATOM 0 H CYS A 29 -1.265 -1.538 -11.135 1.00 63.44 H new ATOM 0 HA CYS A 29 0.848 -2.460 -12.868 1.00 2.04 H new ATOM 0 HB2 CYS A 29 1.812 -3.237 -10.685 1.00 4.40 H new ATOM 0 HB3 CYS A 29 1.435 -1.527 -10.733 1.00 4.40 H new ATOM 421 N LEU A 30 0.465 -4.890 -13.096 1.00 60.34 N ATOM 422 CA LEU A 30 0.184 -6.302 -13.332 1.00 73.23 C ATOM 423 C LEU A 30 1.472 -7.080 -13.579 1.00 63.30 C ATOM 424 O LEU A 30 2.532 -6.493 -13.794 1.00 65.21 O ATOM 425 CB LEU A 30 -0.759 -6.462 -14.527 1.00 23.25 C ATOM 426 CG LEU A 30 -0.538 -5.495 -15.690 1.00 11.31 C ATOM 427 CD1 LEU A 30 0.781 -5.790 -16.387 1.00 74.43 C ATOM 428 CD2 LEU A 30 -1.694 -5.574 -16.676 1.00 15.21 C ATOM 0 H LEU A 30 1.186 -4.497 -13.701 1.00 60.34 H new ATOM 0 HA LEU A 30 -0.297 -6.705 -12.441 1.00 73.23 H new ATOM 0 HB2 LEU A 30 -0.665 -7.480 -14.904 1.00 23.25 H new ATOM 0 HB3 LEU A 30 -1.784 -6.346 -14.174 1.00 23.25 H new ATOM 0 HG LEU A 30 -0.495 -4.481 -15.291 1.00 11.31 H new ATOM 0 HD11 LEU A 30 0.921 -5.092 -17.212 1.00 74.43 H new ATOM 0 HD12 LEU A 30 1.600 -5.681 -15.676 1.00 74.43 H new ATOM 0 HD13 LEU A 30 0.769 -6.809 -16.773 1.00 74.43 H new ATOM 0 HD21 LEU A 30 -1.520 -4.879 -17.497 1.00 15.21 H new ATOM 0 HD22 LEU A 30 -1.769 -6.588 -17.069 1.00 15.21 H new ATOM 0 HD23 LEU A 30 -2.623 -5.312 -16.169 1.00 15.21 H new TER 440 LEU A 30