USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 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 12 SER OG : rot 180:sc= 0.138 USER MOD Set 1.2: A 15 GLN : amide:sc= 0 K(o=0.14,f=-1.6) USER MOD Set 2.1: A 8 THR OG1 : rot -78:sc= 1.03 USER MOD Set 2.2: A 9 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -176:sc= -0.248 (180deg=-0.298) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc=-0.00707 X(o=-0.0071,f=-0.0045) USER MOD Single : A 21 ASN : amide:sc= -0.0243 X(o=-0.024,f=0) USER MOD Single : B 33 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : B 34 GLN : amide:sc= -0.072 X(o=-0.072,f=-0.44) USER MOD Single : B 35 HIS : no HE2:sc= 0.634 K(o=0.63,f=-2!) USER MOD Single : B 39 SER OG : rot 180:sc= 0 USER MOD Single : B 40 HIS : no HD1:sc= -0.236 X(o=-0.24,f=-0.074) USER MOD Single : B 46 TYR OH : rot 180:sc= 0 USER MOD Single : B 52 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.593 1.227 0.285 1.00 25.00 N ATOM 2 CA GLY A 1 2.716 0.247 -0.435 1.00 25.00 C ATOM 3 C GLY A 1 3.437 -1.022 -0.886 1.00 25.00 C ATOM 4 O GLY A 1 2.953 -1.927 -1.549 1.00 25.00 O ATOM 0 H1 GLY A 1 3.019 2.028 0.617 1.00 25.00 H new ATOM 0 H2 GLY A 1 4.040 0.760 1.100 1.00 25.00 H new ATOM 0 H3 GLY A 1 4.330 1.574 -0.362 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.888 -0.031 0.217 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.284 0.736 -1.308 1.00 25.00 H new ATOM 9 N ILE A 2 4.708 -1.051 -0.493 1.00 25.00 N ATOM 10 CA ILE A 2 5.624 -2.135 -0.851 1.00 25.00 C ATOM 11 C ILE A 2 5.162 -3.526 -0.365 1.00 25.00 C ATOM 12 O ILE A 2 5.335 -4.534 -1.078 1.00 25.00 O ATOM 13 CB ILE A 2 7.068 -1.785 -0.305 1.00 25.00 C ATOM 14 CG1 ILE A 2 8.154 -2.710 -0.884 1.00 25.00 C ATOM 15 CG2 ILE A 2 7.104 -1.809 1.269 1.00 25.00 C ATOM 16 CD1 ILE A 2 9.606 -2.337 -0.389 1.00 25.00 C ATOM 0 H ILE A 2 5.134 -0.324 0.083 1.00 25.00 H new ATOM 0 HA ILE A 2 5.639 -2.208 -1.938 1.00 25.00 H new ATOM 0 HB ILE A 2 7.290 -0.773 -0.642 1.00 25.00 H new ATOM 0 HG12 ILE A 2 7.934 -3.740 -0.604 1.00 25.00 H new ATOM 0 HG13 ILE A 2 8.123 -2.662 -1.972 1.00 25.00 H new ATOM 0 HG21 ILE A 2 8.109 -1.565 1.614 1.00 25.00 H new ATOM 0 HG22 ILE A 2 6.398 -1.076 1.660 1.00 25.00 H new ATOM 0 HG23 ILE A 2 6.830 -2.802 1.624 1.00 25.00 H new ATOM 0 HD11 ILE A 2 10.328 -3.024 -0.830 1.00 25.00 H new ATOM 0 HD12 ILE A 2 9.843 -1.317 -0.692 1.00 25.00 H new ATOM 0 HD13 ILE A 2 9.651 -2.412 0.697 1.00 25.00 H new ATOM 28 N VAL A 3 4.502 -3.582 0.785 1.00 25.00 N ATOM 29 CA VAL A 3 4.121 -4.883 1.396 1.00 25.00 C ATOM 30 C VAL A 3 3.080 -5.547 0.499 1.00 25.00 C ATOM 31 O VAL A 3 3.209 -6.693 0.115 1.00 25.00 O ATOM 32 CB VAL A 3 3.597 -4.714 2.835 1.00 25.00 C ATOM 33 CG1 VAL A 3 3.408 -6.123 3.491 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.598 -3.894 3.692 1.00 25.00 C ATOM 0 H VAL A 3 4.215 -2.762 1.320 1.00 25.00 H new ATOM 0 HA VAL A 3 5.005 -5.517 1.471 1.00 25.00 H new ATOM 0 HB VAL A 3 2.645 -4.184 2.794 1.00 25.00 H new ATOM 0 HG11 VAL A 3 3.037 -6.004 4.509 1.00 25.00 H new ATOM 0 HG12 VAL A 3 2.691 -6.702 2.909 1.00 25.00 H new ATOM 0 HG13 VAL A 3 4.364 -6.646 3.512 1.00 25.00 H new ATOM 0 HG21 VAL A 3 4.208 -3.787 4.704 1.00 25.00 H new ATOM 0 HG22 VAL A 3 5.557 -4.411 3.726 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.733 -2.907 3.249 1.00 25.00 H new ATOM 44 N GLU A 4 2.025 -4.815 0.169 1.00 25.00 N ATOM 45 CA GLU A 4 0.953 -5.331 -0.689 1.00 25.00 C ATOM 46 C GLU A 4 1.520 -5.616 -2.106 1.00 25.00 C ATOM 47 O GLU A 4 1.117 -6.612 -2.728 1.00 25.00 O ATOM 48 CB GLU A 4 -0.243 -4.319 -0.765 1.00 25.00 C ATOM 49 CG GLU A 4 -1.034 -4.188 0.537 1.00 25.00 C ATOM 50 CD GLU A 4 -2.228 -3.312 0.391 1.00 25.00 C ATOM 51 OE1 GLU A 4 -2.146 -2.130 0.196 1.00 25.00 O ATOM 52 OE2 GLU A 4 -3.374 -3.894 0.612 1.00 25.00 O ATOM 0 H GLU A 4 1.883 -3.855 0.482 1.00 25.00 H new ATOM 0 HA GLU A 4 0.573 -6.258 -0.260 1.00 25.00 H new ATOM 0 HB2 GLU A 4 0.142 -3.338 -1.044 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.920 -4.633 -1.559 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -1.351 -5.177 0.867 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -0.385 -3.785 1.314 1.00 25.00 H new ATOM 60 N GLN A 5 2.456 -4.778 -2.571 1.00 25.00 N ATOM 61 CA GLN A 5 3.060 -4.965 -3.896 1.00 25.00 C ATOM 62 C GLN A 5 3.771 -6.331 -3.900 1.00 25.00 C ATOM 63 O GLN A 5 3.506 -7.162 -4.736 1.00 25.00 O ATOM 64 CB GLN A 5 4.077 -3.859 -4.198 1.00 25.00 C ATOM 65 CG GLN A 5 4.604 -3.855 -5.668 1.00 25.00 C ATOM 66 CD GLN A 5 5.771 -2.926 -5.860 1.00 25.00 C ATOM 67 OE1 GLN A 5 6.896 -3.355 -6.013 1.00 25.00 O ATOM 68 NE2 GLN A 5 5.516 -1.642 -5.742 1.00 25.00 N ATOM 0 H GLN A 5 2.808 -3.972 -2.055 1.00 25.00 H new ATOM 0 HA GLN A 5 2.284 -4.924 -4.660 1.00 25.00 H new ATOM 0 HB2 GLN A 5 3.619 -2.893 -3.986 1.00 25.00 H new ATOM 0 HB3 GLN A 5 4.924 -3.966 -3.521 1.00 25.00 H new ATOM 0 HG2 GLN A 5 4.899 -4.866 -5.947 1.00 25.00 H new ATOM 0 HG3 GLN A 5 3.797 -3.562 -6.339 1.00 25.00 H new ATOM 0 HE21 GLN A 5 4.556 -1.322 -5.615 1.00 25.00 H new ATOM 0 HE22 GLN A 5 6.278 -0.965 -5.778 1.00 25.00 H new ATOM 77 N CYS A 6 4.666 -6.541 -2.975 1.00 25.00 N ATOM 78 CA CYS A 6 5.455 -7.789 -2.952 1.00 25.00 C ATOM 79 C CYS A 6 4.549 -9.035 -2.687 1.00 25.00 C ATOM 80 O CYS A 6 4.644 -10.042 -3.390 1.00 25.00 O ATOM 81 CB CYS A 6 6.522 -7.717 -1.866 1.00 25.00 C ATOM 82 SG CYS A 6 8.114 -8.417 -2.418 1.00 25.00 S ATOM 0 H CYS A 6 4.882 -5.885 -2.224 1.00 25.00 H new ATOM 0 HA CYS A 6 5.922 -7.897 -3.931 1.00 25.00 H new ATOM 0 HB2 CYS A 6 6.667 -6.678 -1.570 1.00 25.00 H new ATOM 0 HB3 CYS A 6 6.177 -8.255 -0.983 1.00 25.00 H new ATOM 87 N CYS A 7 3.632 -8.938 -1.740 1.00 25.00 N ATOM 88 CA CYS A 7 2.729 -10.037 -1.398 1.00 25.00 C ATOM 89 C CYS A 7 1.834 -10.479 -2.568 1.00 25.00 C ATOM 90 O CYS A 7 1.249 -11.532 -2.473 1.00 25.00 O ATOM 91 CB CYS A 7 1.900 -9.665 -0.152 1.00 25.00 C ATOM 92 SG CYS A 7 1.277 -11.096 0.809 1.00 25.00 S ATOM 0 H CYS A 7 3.488 -8.096 -1.182 1.00 25.00 H new ATOM 0 HA CYS A 7 3.347 -10.905 -1.168 1.00 25.00 H new ATOM 0 HB2 CYS A 7 2.512 -9.044 0.502 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.051 -9.058 -0.465 1.00 25.00 H new ATOM 97 N THR A 8 1.745 -9.672 -3.638 1.00 25.00 N ATOM 98 CA THR A 8 0.961 -10.038 -4.816 1.00 25.00 C ATOM 99 C THR A 8 1.815 -10.194 -6.060 1.00 25.00 C ATOM 100 O THR A 8 1.443 -10.877 -7.008 1.00 25.00 O ATOM 101 CB THR A 8 -0.129 -8.988 -5.085 1.00 25.00 C ATOM 102 OG1 THR A 8 0.452 -7.665 -5.252 1.00 25.00 O ATOM 103 CG2 THR A 8 -1.107 -8.896 -3.953 1.00 25.00 C ATOM 0 H THR A 8 2.207 -8.765 -3.706 1.00 25.00 H new ATOM 0 HA THR A 8 0.507 -11.004 -4.596 1.00 25.00 H new ATOM 0 HB THR A 8 -0.637 -9.309 -5.994 1.00 25.00 H new ATOM 0 HG1 THR A 8 0.683 -7.296 -4.374 1.00 25.00 H new ATOM 0 HG21 THR A 8 -1.860 -8.143 -4.183 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.591 -9.862 -3.811 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.581 -8.616 -3.040 1.00 25.00 H new ATOM 111 N SER A 9 2.977 -9.597 -6.025 1.00 25.00 N ATOM 112 CA SER A 9 3.872 -9.611 -7.148 1.00 25.00 C ATOM 113 C SER A 9 5.274 -9.881 -6.668 1.00 25.00 C ATOM 114 O SER A 9 5.788 -9.176 -5.830 1.00 25.00 O ATOM 115 CB SER A 9 3.814 -8.258 -7.816 1.00 25.00 C ATOM 116 OG SER A 9 2.462 -7.958 -8.131 1.00 25.00 O ATOM 0 H SER A 9 3.329 -9.087 -5.215 1.00 25.00 H new ATOM 0 HA SER A 9 3.583 -10.390 -7.854 1.00 25.00 H new ATOM 0 HB2 SER A 9 4.226 -7.494 -7.157 1.00 25.00 H new ATOM 0 HB3 SER A 9 4.421 -8.258 -8.721 1.00 25.00 H new ATOM 0 HG SER A 9 2.414 -7.080 -8.564 1.00 25.00 H new ATOM 122 N ILE A 10 5.865 -10.953 -7.174 1.00 25.00 N ATOM 123 CA ILE A 10 7.207 -11.349 -6.769 1.00 25.00 C ATOM 124 C ILE A 10 8.208 -10.210 -6.996 1.00 25.00 C ATOM 125 O ILE A 10 8.336 -9.739 -8.140 1.00 25.00 O ATOM 126 CB ILE A 10 7.722 -12.638 -7.550 1.00 25.00 C ATOM 127 CG1 ILE A 10 6.819 -13.891 -7.315 1.00 25.00 C ATOM 128 CG2 ILE A 10 9.135 -12.925 -7.152 1.00 25.00 C ATOM 129 CD1 ILE A 10 7.000 -14.572 -5.935 1.00 25.00 C ATOM 0 H ILE A 10 5.436 -11.566 -7.867 1.00 25.00 H new ATOM 0 HA ILE A 10 7.143 -11.587 -5.707 1.00 25.00 H new ATOM 0 HB ILE A 10 7.671 -12.421 -8.617 1.00 25.00 H new ATOM 0 HG12 ILE A 10 5.776 -13.595 -7.425 1.00 25.00 H new ATOM 0 HG13 ILE A 10 7.027 -14.623 -8.096 1.00 25.00 H new ATOM 0 HG21 ILE A 10 9.491 -13.807 -7.685 1.00 25.00 H new ATOM 0 HG22 ILE A 10 9.764 -12.071 -7.403 1.00 25.00 H new ATOM 0 HG23 ILE A 10 9.181 -13.107 -6.078 1.00 25.00 H new ATOM 0 HD11 ILE A 10 6.333 -15.431 -5.863 1.00 25.00 H new ATOM 0 HD12 ILE A 10 8.032 -14.904 -5.826 1.00 25.00 H new ATOM 0 HD13 ILE A 10 6.762 -13.861 -5.144 1.00 25.00 H new ATOM 141 N CYS A 11 8.913 -9.809 -5.929 1.00 25.00 N ATOM 142 CA CYS A 11 9.943 -8.791 -6.047 1.00 25.00 C ATOM 143 C CYS A 11 11.254 -9.332 -6.576 1.00 25.00 C ATOM 144 O CYS A 11 11.938 -10.082 -5.879 1.00 25.00 O ATOM 145 CB CYS A 11 10.186 -8.150 -4.673 1.00 25.00 C ATOM 146 SG CYS A 11 8.757 -7.258 -3.963 1.00 25.00 S ATOM 0 H CYS A 11 8.784 -10.176 -4.986 1.00 25.00 H new ATOM 0 HA CYS A 11 9.581 -8.056 -6.766 1.00 25.00 H new ATOM 0 HB2 CYS A 11 10.489 -8.930 -3.975 1.00 25.00 H new ATOM 0 HB3 CYS A 11 11.022 -7.455 -4.757 1.00 25.00 H new ATOM 151 N SER A 12 11.640 -8.950 -7.758 1.00 25.00 N ATOM 152 CA SER A 12 12.944 -9.263 -8.244 1.00 25.00 C ATOM 153 C SER A 12 13.923 -8.416 -7.421 1.00 25.00 C ATOM 154 O SER A 12 13.645 -7.276 -7.079 1.00 25.00 O ATOM 155 CB SER A 12 13.016 -8.939 -9.761 1.00 25.00 C ATOM 156 OG SER A 12 11.711 -8.556 -10.188 1.00 25.00 O ATOM 0 H SER A 12 11.061 -8.416 -8.406 1.00 25.00 H new ATOM 0 HA SER A 12 13.191 -10.319 -8.137 1.00 25.00 H new ATOM 0 HB2 SER A 12 13.729 -8.136 -9.947 1.00 25.00 H new ATOM 0 HB3 SER A 12 13.361 -9.808 -10.321 1.00 25.00 H new ATOM 0 HG SER A 12 11.729 -8.344 -11.145 1.00 25.00 H new ATOM 162 N LEU A 13 15.102 -8.956 -7.178 1.00 25.00 N ATOM 163 CA LEU A 13 16.186 -8.268 -6.464 1.00 25.00 C ATOM 164 C LEU A 13 16.563 -6.939 -7.075 1.00 25.00 C ATOM 165 O LEU A 13 16.792 -5.992 -6.389 1.00 25.00 O ATOM 166 CB LEU A 13 17.463 -9.179 -6.470 1.00 25.00 C ATOM 167 CG LEU A 13 17.458 -10.300 -5.415 1.00 25.00 C ATOM 168 CD1 LEU A 13 18.789 -11.112 -5.558 1.00 25.00 C ATOM 169 CD2 LEU A 13 17.332 -9.715 -4.022 1.00 25.00 C ATOM 0 H LEU A 13 15.348 -9.901 -7.472 1.00 25.00 H new ATOM 0 HA LEU A 13 15.819 -8.077 -5.456 1.00 25.00 H new ATOM 0 HB2 LEU A 13 17.567 -9.628 -7.458 1.00 25.00 H new ATOM 0 HB3 LEU A 13 18.341 -8.552 -6.311 1.00 25.00 H new ATOM 0 HG LEU A 13 16.605 -10.960 -5.572 1.00 25.00 H new ATOM 0 HD11 LEU A 13 18.808 -11.913 -4.819 1.00 25.00 H new ATOM 0 HD12 LEU A 13 18.848 -11.540 -6.559 1.00 25.00 H new ATOM 0 HD13 LEU A 13 19.639 -10.449 -5.396 1.00 25.00 H new ATOM 0 HD21 LEU A 13 17.330 -10.521 -3.288 1.00 25.00 H new ATOM 0 HD22 LEU A 13 18.174 -9.050 -3.829 1.00 25.00 H new ATOM 0 HD23 LEU A 13 16.401 -9.153 -3.946 1.00 25.00 H new ATOM 181 N TYR A 14 16.566 -6.850 -8.397 1.00 25.00 N ATOM 182 CA TYR A 14 16.921 -5.571 -9.064 1.00 25.00 C ATOM 183 C TYR A 14 15.992 -4.451 -8.584 1.00 25.00 C ATOM 184 O TYR A 14 16.444 -3.366 -8.297 1.00 25.00 O ATOM 185 CB TYR A 14 16.794 -5.760 -10.575 1.00 25.00 C ATOM 186 CG TYR A 14 17.036 -4.466 -11.334 1.00 25.00 C ATOM 187 CD1 TYR A 14 15.991 -3.575 -11.552 1.00 25.00 C ATOM 188 CD2 TYR A 14 18.325 -4.127 -11.808 1.00 25.00 C ATOM 189 CE1 TYR A 14 16.259 -2.351 -12.326 1.00 25.00 C ATOM 190 CE2 TYR A 14 18.578 -2.929 -12.542 1.00 25.00 C ATOM 191 CZ TYR A 14 17.553 -2.071 -12.796 1.00 25.00 C ATOM 192 OH TYR A 14 17.756 -0.969 -13.530 1.00 25.00 O ATOM 0 H TYR A 14 16.336 -7.616 -9.029 1.00 25.00 H new ATOM 0 HA TYR A 14 17.944 -5.291 -8.814 1.00 25.00 H new ATOM 0 HB2 TYR A 14 17.508 -6.514 -10.907 1.00 25.00 H new ATOM 0 HB3 TYR A 14 15.799 -6.138 -10.811 1.00 25.00 H new ATOM 0 HD1 TYR A 14 15.004 -3.776 -11.162 1.00 25.00 H new ATOM 0 HD2 TYR A 14 19.147 -4.798 -11.607 1.00 25.00 H new ATOM 0 HE1 TYR A 14 15.453 -1.662 -12.534 1.00 25.00 H new ATOM 0 HE2 TYR A 14 19.575 -2.706 -12.893 1.00 25.00 H new ATOM 0 HH TYR A 14 18.702 -0.912 -13.780 1.00 25.00 H new ATOM 202 N GLN A 15 14.731 -4.757 -8.455 1.00 25.00 N ATOM 203 CA GLN A 15 13.755 -3.796 -7.965 1.00 25.00 C ATOM 204 C GLN A 15 13.863 -3.623 -6.461 1.00 25.00 C ATOM 205 O GLN A 15 13.804 -2.537 -5.948 1.00 25.00 O ATOM 206 CB GLN A 15 12.346 -4.225 -8.363 1.00 25.00 C ATOM 207 CG GLN A 15 11.993 -3.885 -9.781 1.00 25.00 C ATOM 208 CD GLN A 15 12.053 -5.124 -10.682 1.00 25.00 C ATOM 209 OE1 GLN A 15 13.067 -5.738 -10.810 1.00 25.00 O ATOM 210 NE2 GLN A 15 10.981 -5.469 -11.269 1.00 25.00 N ATOM 0 H GLN A 15 14.342 -5.672 -8.683 1.00 25.00 H new ATOM 0 HA GLN A 15 13.967 -2.830 -8.424 1.00 25.00 H new ATOM 0 HB2 GLN A 15 12.249 -5.301 -8.221 1.00 25.00 H new ATOM 0 HB3 GLN A 15 11.628 -3.750 -7.695 1.00 25.00 H new ATOM 0 HG2 GLN A 15 10.992 -3.455 -9.816 1.00 25.00 H new ATOM 0 HG3 GLN A 15 12.679 -3.126 -10.157 1.00 25.00 H new ATOM 0 HE21 GLN A 15 10.130 -4.922 -11.139 1.00 25.00 H new ATOM 0 HE22 GLN A 15 10.971 -6.293 -11.871 1.00 25.00 H new ATOM 219 N LEU A 16 14.038 -4.724 -5.747 1.00 25.00 N ATOM 220 CA LEU A 16 14.082 -4.697 -4.280 1.00 25.00 C ATOM 221 C LEU A 16 15.271 -3.894 -3.718 1.00 25.00 C ATOM 222 O LEU A 16 15.105 -3.085 -2.807 1.00 25.00 O ATOM 223 CB LEU A 16 14.093 -6.135 -3.748 1.00 25.00 C ATOM 224 CG LEU A 16 13.968 -6.251 -2.221 1.00 25.00 C ATOM 225 CD1 LEU A 16 12.863 -7.214 -1.878 1.00 25.00 C ATOM 226 CD2 LEU A 16 15.295 -6.665 -1.577 1.00 25.00 C ATOM 0 H LEU A 16 14.153 -5.652 -6.154 1.00 25.00 H new ATOM 0 HA LEU A 16 13.188 -4.177 -3.936 1.00 25.00 H new ATOM 0 HB2 LEU A 16 13.274 -6.686 -4.210 1.00 25.00 H new ATOM 0 HB3 LEU A 16 15.018 -6.618 -4.062 1.00 25.00 H new ATOM 0 HG LEU A 16 13.717 -5.271 -1.815 1.00 25.00 H new ATOM 0 HD11 LEU A 16 12.775 -7.296 -0.795 1.00 25.00 H new ATOM 0 HD12 LEU A 16 11.922 -6.851 -2.292 1.00 25.00 H new ATOM 0 HD13 LEU A 16 13.090 -8.194 -2.298 1.00 25.00 H new ATOM 0 HD21 LEU A 16 15.168 -6.737 -0.497 1.00 25.00 H new ATOM 0 HD22 LEU A 16 15.604 -7.633 -1.971 1.00 25.00 H new ATOM 0 HD23 LEU A 16 16.058 -5.920 -1.804 1.00 25.00 H new ATOM 238 N GLU A 17 16.411 -4.021 -4.379 1.00 25.00 N ATOM 239 CA GLU A 17 17.601 -3.232 -4.080 1.00 25.00 C ATOM 240 C GLU A 17 17.320 -1.741 -4.273 1.00 25.00 C ATOM 241 O GLU A 17 17.850 -0.951 -3.535 1.00 25.00 O ATOM 242 CB GLU A 17 18.744 -3.661 -4.992 1.00 25.00 C ATOM 243 CG GLU A 17 19.303 -4.994 -4.573 1.00 25.00 C ATOM 244 CD GLU A 17 20.328 -5.505 -5.541 1.00 25.00 C ATOM 245 OE1 GLU A 17 20.103 -5.737 -6.713 1.00 25.00 O ATOM 246 OE2 GLU A 17 21.440 -5.787 -4.961 1.00 25.00 O ATOM 0 H GLU A 17 16.540 -4.681 -5.146 1.00 25.00 H new ATOM 0 HA GLU A 17 17.880 -3.403 -3.040 1.00 25.00 H new ATOM 0 HB2 GLU A 17 18.389 -3.720 -6.021 1.00 25.00 H new ATOM 0 HB3 GLU A 17 19.533 -2.909 -4.969 1.00 25.00 H new ATOM 0 HG2 GLU A 17 19.752 -4.904 -3.584 1.00 25.00 H new ATOM 0 HG3 GLU A 17 18.492 -5.717 -4.490 1.00 25.00 H new ATOM 254 N ASN A 18 16.463 -1.382 -5.193 1.00 25.00 N ATOM 255 CA ASN A 18 16.228 0.031 -5.428 1.00 25.00 C ATOM 256 C ASN A 18 15.607 0.735 -4.227 1.00 25.00 C ATOM 257 O ASN A 18 15.690 1.941 -4.088 1.00 25.00 O ATOM 258 CB ASN A 18 15.281 0.240 -6.646 1.00 25.00 C ATOM 259 CG ASN A 18 15.400 1.619 -7.198 1.00 25.00 C ATOM 260 OD1 ASN A 18 16.457 2.032 -7.622 1.00 25.00 O ATOM 261 ND2 ASN A 18 14.306 2.322 -7.258 1.00 25.00 N ATOM 0 H ASN A 18 15.927 -2.021 -5.780 1.00 25.00 H new ATOM 0 HA ASN A 18 17.209 0.465 -5.620 1.00 25.00 H new ATOM 0 HB2 ASN A 18 15.520 -0.486 -7.423 1.00 25.00 H new ATOM 0 HB3 ASN A 18 14.250 0.056 -6.343 1.00 25.00 H new ATOM 0 HD21 ASN A 18 14.321 3.254 -7.673 1.00 25.00 H new ATOM 0 HD22 ASN A 18 13.434 1.941 -6.890 1.00 25.00 H new ATOM 268 N TYR A 19 14.991 -0.036 -3.309 1.00 25.00 N ATOM 269 CA TYR A 19 14.435 0.543 -2.106 1.00 25.00 C ATOM 270 C TYR A 19 15.523 0.831 -1.027 1.00 25.00 C ATOM 271 O TYR A 19 15.236 1.571 -0.068 1.00 25.00 O ATOM 272 CB TYR A 19 13.364 -0.408 -1.471 1.00 25.00 C ATOM 273 CG TYR A 19 12.106 -0.525 -2.297 1.00 25.00 C ATOM 274 CD1 TYR A 19 12.059 -1.398 -3.450 1.00 25.00 C ATOM 275 CD2 TYR A 19 10.939 0.208 -1.991 1.00 25.00 C ATOM 276 CE1 TYR A 19 10.910 -1.549 -4.236 1.00 25.00 C ATOM 277 CE2 TYR A 19 9.751 0.061 -2.765 1.00 25.00 C ATOM 278 CZ TYR A 19 9.742 -0.813 -3.882 1.00 25.00 C ATOM 279 OH TYR A 19 8.555 -0.931 -4.603 1.00 25.00 O ATOM 0 H TYR A 19 14.875 -1.046 -3.390 1.00 25.00 H new ATOM 0 HA TYR A 19 13.978 1.485 -2.410 1.00 25.00 H new ATOM 0 HB2 TYR A 19 13.799 -1.399 -1.342 1.00 25.00 H new ATOM 0 HB3 TYR A 19 13.106 -0.041 -0.478 1.00 25.00 H new ATOM 0 HD1 TYR A 19 12.945 -1.955 -3.715 1.00 25.00 H new ATOM 0 HD2 TYR A 19 10.946 0.892 -1.156 1.00 25.00 H new ATOM 0 HE1 TYR A 19 10.909 -2.208 -5.091 1.00 25.00 H new ATOM 0 HE2 TYR A 19 8.861 0.613 -2.502 1.00 25.00 H new ATOM 0 HH TYR A 19 7.872 -0.350 -4.206 1.00 25.00 H new ATOM 289 N CYS A 20 16.657 0.206 -1.098 1.00 25.00 N ATOM 290 CA CYS A 20 17.676 0.402 -0.072 1.00 25.00 C ATOM 291 C CYS A 20 19.050 0.058 -0.609 1.00 25.00 C ATOM 292 O CYS A 20 19.368 -1.074 -0.961 1.00 25.00 O ATOM 293 CB CYS A 20 17.323 -0.487 1.133 1.00 25.00 C ATOM 294 SG CYS A 20 18.222 -0.046 2.665 1.00 25.00 S ATOM 0 H CYS A 20 16.915 -0.442 -1.842 1.00 25.00 H new ATOM 0 HA CYS A 20 17.699 1.448 0.234 1.00 25.00 H new ATOM 0 HB2 CYS A 20 16.251 -0.421 1.320 1.00 25.00 H new ATOM 0 HB3 CYS A 20 17.539 -1.525 0.882 1.00 25.00 H new ATOM 299 N ASN A 21 19.918 1.078 -0.620 1.00 25.00 N ATOM 300 CA ASN A 21 21.300 0.886 -1.095 1.00 25.00 C ATOM 301 C ASN A 21 22.183 0.281 -0.053 1.00 25.00 C ATOM 302 O ASN A 21 22.577 -0.850 -0.090 1.00 25.00 O ATOM 303 CB ASN A 21 21.869 2.202 -1.661 1.00 25.00 C ATOM 304 CG ASN A 21 21.118 2.638 -2.869 1.00 25.00 C ATOM 305 OD1 ASN A 21 20.432 3.622 -2.890 1.00 25.00 O ATOM 306 ND2 ASN A 21 21.235 1.856 -3.906 1.00 25.00 N ATOM 307 OXT ASN A 21 22.513 1.092 0.901 1.00 25.00 O ATOM 0 H ASN A 21 19.698 2.026 -0.313 1.00 25.00 H new ATOM 0 HA ASN A 21 21.272 0.163 -1.910 1.00 25.00 H new ATOM 0 HB2 ASN A 21 21.820 2.980 -0.899 1.00 25.00 H new ATOM 0 HB3 ASN A 21 22.921 2.068 -1.912 1.00 25.00 H new ATOM 0 HD21 ASN A 21 20.735 2.074 -4.768 1.00 25.00 H new ATOM 0 HD22 ASN A 21 21.827 1.027 -3.855 1.00 25.00 H new ATOM 316 N PHE B 31 19.384 -16.281 -2.597 1.00 25.00 N ATOM 317 CA PHE B 31 18.169 -15.491 -2.317 1.00 25.00 C ATOM 318 C PHE B 31 17.015 -16.047 -3.019 1.00 25.00 C ATOM 319 O PHE B 31 17.013 -16.228 -4.209 1.00 25.00 O ATOM 320 CB PHE B 31 18.367 -14.040 -2.743 1.00 25.00 C ATOM 321 CG PHE B 31 17.170 -13.150 -2.473 1.00 25.00 C ATOM 322 CD1 PHE B 31 16.156 -13.065 -3.432 1.00 25.00 C ATOM 323 CD2 PHE B 31 17.052 -12.444 -1.286 1.00 25.00 C ATOM 324 CE1 PHE B 31 15.016 -12.265 -3.198 1.00 25.00 C ATOM 325 CE2 PHE B 31 15.899 -11.659 -1.042 1.00 25.00 C ATOM 326 CZ PHE B 31 14.906 -11.578 -2.011 1.00 25.00 C ATOM 0 HA PHE B 31 17.985 -15.531 -1.243 1.00 25.00 H new ATOM 0 HB2 PHE B 31 19.234 -13.634 -2.222 1.00 25.00 H new ATOM 0 HB3 PHE B 31 18.594 -14.013 -3.809 1.00 25.00 H new ATOM 0 HD1 PHE B 31 16.245 -13.615 -4.357 1.00 25.00 H new ATOM 0 HD2 PHE B 31 17.839 -12.493 -0.548 1.00 25.00 H new ATOM 0 HE1 PHE B 31 14.238 -12.193 -3.944 1.00 25.00 H new ATOM 0 HE2 PHE B 31 15.792 -11.126 -0.109 1.00 25.00 H new ATOM 0 HZ PHE B 31 14.035 -10.966 -1.829 1.00 25.00 H new ATOM 337 N VAL B 32 15.959 -16.404 -2.293 1.00 25.00 N ATOM 338 CA VAL B 32 14.760 -17.006 -2.962 1.00 25.00 C ATOM 339 C VAL B 32 13.841 -15.827 -3.335 1.00 25.00 C ATOM 340 O VAL B 32 13.480 -14.921 -2.520 1.00 25.00 O ATOM 341 CB VAL B 32 14.026 -18.070 -2.062 1.00 25.00 C ATOM 342 CG1 VAL B 32 14.909 -19.311 -1.860 1.00 25.00 C ATOM 343 CG2 VAL B 32 13.689 -17.495 -0.644 1.00 25.00 C ATOM 0 H VAL B 32 15.886 -16.302 -1.281 1.00 25.00 H new ATOM 0 HA VAL B 32 15.060 -17.567 -3.847 1.00 25.00 H new ATOM 0 HB VAL B 32 13.104 -18.332 -2.581 1.00 25.00 H new ATOM 0 HG11 VAL B 32 14.384 -20.034 -1.236 1.00 25.00 H new ATOM 0 HG12 VAL B 32 15.131 -19.761 -2.828 1.00 25.00 H new ATOM 0 HG13 VAL B 32 15.840 -19.020 -1.373 1.00 25.00 H new ATOM 0 HG21 VAL B 32 13.183 -18.258 -0.053 1.00 25.00 H new ATOM 0 HG22 VAL B 32 14.611 -17.199 -0.143 1.00 25.00 H new ATOM 0 HG23 VAL B 32 13.038 -16.627 -0.749 1.00 25.00 H new ATOM 353 N ASN B 33 13.454 -15.846 -4.610 1.00 25.00 N ATOM 354 CA ASN B 33 12.517 -14.826 -5.144 1.00 25.00 C ATOM 355 C ASN B 33 11.114 -15.249 -4.694 1.00 25.00 C ATOM 356 O ASN B 33 10.572 -16.246 -5.147 1.00 25.00 O ATOM 357 CB ASN B 33 12.671 -14.729 -6.668 1.00 25.00 C ATOM 358 CG ASN B 33 13.812 -13.873 -7.075 1.00 25.00 C ATOM 359 OD1 ASN B 33 14.912 -13.968 -6.525 1.00 25.00 O ATOM 360 ND2 ASN B 33 13.589 -13.014 -8.029 1.00 25.00 N ATOM 0 H ASN B 33 13.762 -16.539 -5.292 1.00 25.00 H new ATOM 0 HA ASN B 33 12.721 -13.824 -4.766 1.00 25.00 H new ATOM 0 HB2 ASN B 33 12.807 -15.729 -7.080 1.00 25.00 H new ATOM 0 HB3 ASN B 33 11.752 -14.330 -7.097 1.00 25.00 H new ATOM 0 HD21 ASN B 33 14.336 -12.394 -8.342 1.00 25.00 H new ATOM 0 HD22 ASN B 33 12.667 -12.961 -8.463 1.00 25.00 H new ATOM 367 N GLN B 34 10.604 -14.575 -3.671 1.00 25.00 N ATOM 368 CA GLN B 34 9.348 -14.973 -3.037 1.00 25.00 C ATOM 369 C GLN B 34 8.460 -13.743 -2.869 1.00 25.00 C ATOM 370 O GLN B 34 8.901 -12.652 -3.108 1.00 25.00 O ATOM 371 CB GLN B 34 9.654 -15.631 -1.689 1.00 25.00 C ATOM 372 CG GLN B 34 10.224 -17.071 -1.799 1.00 25.00 C ATOM 373 CD GLN B 34 9.215 -18.073 -2.349 1.00 25.00 C ATOM 374 OE1 GLN B 34 8.011 -18.006 -2.012 1.00 25.00 O ATOM 375 NE2 GLN B 34 9.646 -18.969 -3.157 1.00 25.00 N ATOM 0 H GLN B 34 11.039 -13.749 -3.260 1.00 25.00 H new ATOM 0 HA GLN B 34 8.817 -15.695 -3.657 1.00 25.00 H new ATOM 0 HB2 GLN B 34 10.368 -15.010 -1.148 1.00 25.00 H new ATOM 0 HB3 GLN B 34 8.741 -15.658 -1.095 1.00 25.00 H new ATOM 0 HG2 GLN B 34 11.103 -17.059 -2.443 1.00 25.00 H new ATOM 0 HG3 GLN B 34 10.555 -17.401 -0.814 1.00 25.00 H new ATOM 0 HE21 GLN B 34 10.634 -18.995 -3.410 1.00 25.00 H new ATOM 0 HE22 GLN B 34 9.001 -19.657 -3.547 1.00 25.00 H new ATOM 384 N HIS B 35 7.207 -13.926 -2.509 1.00 25.00 N ATOM 385 CA HIS B 35 6.276 -12.811 -2.330 1.00 25.00 C ATOM 386 C HIS B 35 6.521 -12.018 -1.057 1.00 25.00 C ATOM 387 O HIS B 35 6.241 -10.823 -1.034 1.00 25.00 O ATOM 388 CB HIS B 35 4.850 -13.339 -2.263 1.00 25.00 C ATOM 389 CG HIS B 35 4.247 -13.615 -3.601 1.00 25.00 C ATOM 390 ND1 HIS B 35 4.125 -12.625 -4.573 1.00 25.00 N ATOM 391 CD2 HIS B 35 3.697 -14.721 -4.154 1.00 25.00 C ATOM 392 CE1 HIS B 35 3.515 -13.150 -5.651 1.00 25.00 C ATOM 393 NE2 HIS B 35 3.239 -14.398 -5.397 1.00 25.00 N ATOM 0 H HIS B 35 6.798 -14.843 -2.331 1.00 25.00 H new ATOM 0 HA HIS B 35 6.433 -12.151 -3.183 1.00 25.00 H new ATOM 0 HB2 HIS B 35 4.839 -14.256 -1.674 1.00 25.00 H new ATOM 0 HB3 HIS B 35 4.228 -12.614 -1.737 1.00 25.00 H new ATOM 0 HD1 HIS B 35 4.445 -11.661 -4.482 1.00 25.00 H new ATOM 0 HD2 HIS B 35 3.632 -15.694 -3.690 1.00 25.00 H new ATOM 0 HE1 HIS B 35 3.292 -12.627 -6.569 1.00 25.00 H new ATOM 402 N LEU B 36 7.091 -12.688 -0.041 1.00 25.00 N ATOM 403 CA LEU B 36 7.481 -12.052 1.204 1.00 25.00 C ATOM 404 C LEU B 36 6.411 -11.078 1.805 1.00 25.00 C ATOM 405 O LEU B 36 6.466 -9.871 1.641 1.00 25.00 O ATOM 406 CB LEU B 36 8.783 -11.235 0.959 1.00 25.00 C ATOM 407 CG LEU B 36 10.033 -12.005 0.469 1.00 25.00 C ATOM 408 CD1 LEU B 36 11.209 -11.093 0.169 1.00 25.00 C ATOM 409 CD2 LEU B 36 10.456 -13.003 1.578 1.00 25.00 C ATOM 0 H LEU B 36 7.290 -13.688 -0.072 1.00 25.00 H new ATOM 0 HA LEU B 36 7.612 -12.860 1.924 1.00 25.00 H new ATOM 0 HB2 LEU B 36 8.559 -10.458 0.228 1.00 25.00 H new ATOM 0 HB3 LEU B 36 9.043 -10.731 1.890 1.00 25.00 H new ATOM 0 HG LEU B 36 9.766 -12.511 -0.459 1.00 25.00 H new ATOM 0 HD11 LEU B 36 12.055 -11.690 -0.170 1.00 25.00 H new ATOM 0 HD12 LEU B 36 10.930 -10.384 -0.610 1.00 25.00 H new ATOM 0 HD13 LEU B 36 11.487 -10.549 1.072 1.00 25.00 H new ATOM 0 HD21 LEU B 36 11.337 -13.557 1.252 1.00 25.00 H new ATOM 0 HD22 LEU B 36 10.689 -12.455 2.491 1.00 25.00 H new ATOM 0 HD23 LEU B 36 9.640 -13.700 1.771 1.00 25.00 H new ATOM 421 N CYS B 37 5.501 -11.623 2.573 1.00 25.00 N ATOM 422 CA CYS B 37 4.472 -10.827 3.179 1.00 25.00 C ATOM 423 C CYS B 37 4.859 -10.348 4.597 1.00 25.00 C ATOM 424 O CYS B 37 5.671 -11.001 5.253 1.00 25.00 O ATOM 425 CB CYS B 37 3.177 -11.629 3.206 1.00 25.00 C ATOM 426 SG CYS B 37 1.710 -10.644 2.759 1.00 25.00 S ATOM 0 H CYS B 37 5.455 -12.618 2.792 1.00 25.00 H new ATOM 0 HA CYS B 37 4.335 -9.926 2.580 1.00 25.00 H new ATOM 0 HB2 CYS B 37 3.264 -12.470 2.519 1.00 25.00 H new ATOM 0 HB3 CYS B 37 3.036 -12.046 4.203 1.00 25.00 H new ATOM 431 N GLY B 38 4.296 -9.259 5.055 1.00 25.00 N ATOM 432 CA GLY B 38 4.440 -8.832 6.421 1.00 25.00 C ATOM 433 C GLY B 38 5.886 -8.531 6.883 1.00 25.00 C ATOM 434 O GLY B 38 6.679 -7.883 6.183 1.00 25.00 O ATOM 0 H GLY B 38 3.720 -8.640 4.485 1.00 25.00 H new ATOM 0 HA2 GLY B 38 3.838 -7.935 6.567 1.00 25.00 H new ATOM 0 HA3 GLY B 38 4.025 -9.604 7.069 1.00 25.00 H new ATOM 438 N SER B 39 6.257 -9.093 8.037 1.00 25.00 N ATOM 439 CA SER B 39 7.575 -8.908 8.651 1.00 25.00 C ATOM 440 C SER B 39 8.681 -9.530 7.810 1.00 25.00 C ATOM 441 O SER B 39 9.787 -9.031 7.772 1.00 25.00 O ATOM 442 CB SER B 39 7.628 -9.505 10.070 1.00 25.00 C ATOM 443 OG SER B 39 6.604 -8.973 10.920 1.00 25.00 O ATOM 0 H SER B 39 5.641 -9.699 8.579 1.00 25.00 H new ATOM 0 HA SER B 39 7.736 -7.832 8.710 1.00 25.00 H new ATOM 0 HB2 SER B 39 7.522 -10.588 10.011 1.00 25.00 H new ATOM 0 HB3 SER B 39 8.604 -9.304 10.511 1.00 25.00 H new ATOM 0 HG SER B 39 6.673 -9.380 11.809 1.00 25.00 H new ATOM 449 N HIS B 40 8.379 -10.624 7.085 1.00 25.00 N ATOM 450 CA HIS B 40 9.398 -11.300 6.255 1.00 25.00 C ATOM 451 C HIS B 40 9.988 -10.337 5.222 1.00 25.00 C ATOM 452 O HIS B 40 11.155 -10.444 4.927 1.00 25.00 O ATOM 453 CB HIS B 40 8.845 -12.541 5.491 1.00 25.00 C ATOM 454 CG HIS B 40 8.920 -13.791 6.298 1.00 25.00 C ATOM 455 ND1 HIS B 40 8.070 -14.879 6.085 1.00 25.00 N ATOM 456 CD2 HIS B 40 9.690 -14.153 7.331 1.00 25.00 C ATOM 457 CE1 HIS B 40 8.361 -15.833 6.970 1.00 25.00 C ATOM 458 NE2 HIS B 40 9.344 -15.404 7.724 1.00 25.00 N ATOM 0 H HIS B 40 7.454 -11.054 7.056 1.00 25.00 H new ATOM 0 HA HIS B 40 10.162 -11.637 6.955 1.00 25.00 H new ATOM 0 HB2 HIS B 40 7.808 -12.357 5.209 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.408 -12.675 4.567 1.00 25.00 H new ATOM 0 HD2 HIS B 40 10.463 -13.546 7.780 1.00 25.00 H new ATOM 0 HE1 HIS B 40 7.872 -16.792 7.052 1.00 25.00 H new ATOM 0 HE2 HIS B 40 9.779 -15.927 8.484 1.00 25.00 H new ATOM 467 N LEU B 41 9.183 -9.431 4.686 1.00 25.00 N ATOM 468 CA LEU B 41 9.688 -8.455 3.718 1.00 25.00 C ATOM 469 C LEU B 41 10.691 -7.500 4.295 1.00 25.00 C ATOM 470 O LEU B 41 11.731 -7.266 3.728 1.00 25.00 O ATOM 471 CB LEU B 41 8.519 -7.619 3.127 1.00 25.00 C ATOM 472 CG LEU B 41 8.899 -6.591 2.056 1.00 25.00 C ATOM 473 CD1 LEU B 41 9.557 -7.282 0.820 1.00 25.00 C ATOM 474 CD2 LEU B 41 7.711 -5.833 1.600 1.00 25.00 C ATOM 0 H LEU B 41 8.189 -9.347 4.898 1.00 25.00 H new ATOM 0 HA LEU B 41 10.185 -9.044 2.947 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.788 -8.306 2.700 1.00 25.00 H new ATOM 0 HB3 LEU B 41 8.024 -7.095 3.945 1.00 25.00 H new ATOM 0 HG LEU B 41 9.614 -5.906 2.512 1.00 25.00 H new ATOM 0 HD11 LEU B 41 9.816 -6.528 0.077 1.00 25.00 H new ATOM 0 HD12 LEU B 41 10.459 -7.807 1.134 1.00 25.00 H new ATOM 0 HD13 LEU B 41 8.856 -7.994 0.385 1.00 25.00 H new ATOM 0 HD21 LEU B 41 8.010 -5.111 0.840 1.00 25.00 H new ATOM 0 HD22 LEU B 41 6.980 -6.522 1.178 1.00 25.00 H new ATOM 0 HD23 LEU B 41 7.268 -5.307 2.446 1.00 25.00 H new ATOM 486 N VAL B 42 10.401 -6.899 5.448 1.00 25.00 N ATOM 487 CA VAL B 42 11.305 -5.905 5.996 1.00 25.00 C ATOM 488 C VAL B 42 12.560 -6.591 6.583 1.00 25.00 C ATOM 489 O VAL B 42 13.617 -6.076 6.534 1.00 25.00 O ATOM 490 CB VAL B 42 10.615 -4.998 7.065 1.00 25.00 C ATOM 491 CG1 VAL B 42 9.625 -4.097 6.363 1.00 25.00 C ATOM 492 CG2 VAL B 42 9.918 -5.794 8.191 1.00 25.00 C ATOM 0 H VAL B 42 9.566 -7.081 6.005 1.00 25.00 H new ATOM 0 HA VAL B 42 11.607 -5.251 5.178 1.00 25.00 H new ATOM 0 HB VAL B 42 11.393 -4.413 7.556 1.00 25.00 H new ATOM 0 HG11 VAL B 42 9.134 -3.456 7.095 1.00 25.00 H new ATOM 0 HG12 VAL B 42 10.149 -3.479 5.634 1.00 25.00 H new ATOM 0 HG13 VAL B 42 8.878 -4.705 5.853 1.00 25.00 H new ATOM 0 HG21 VAL B 42 9.461 -5.101 8.897 1.00 25.00 H new ATOM 0 HG22 VAL B 42 9.148 -6.435 7.761 1.00 25.00 H new ATOM 0 HG23 VAL B 42 10.653 -6.409 8.711 1.00 25.00 H new ATOM 502 N GLU B 43 12.414 -7.809 7.033 1.00 25.00 N ATOM 503 CA GLU B 43 13.542 -8.613 7.536 1.00 25.00 C ATOM 504 C GLU B 43 14.440 -8.966 6.348 1.00 25.00 C ATOM 505 O GLU B 43 15.664 -8.833 6.502 1.00 25.00 O ATOM 506 CB GLU B 43 13.006 -9.879 8.217 1.00 25.00 C ATOM 507 CG GLU B 43 13.966 -10.677 8.995 1.00 25.00 C ATOM 508 CD GLU B 43 13.343 -11.941 9.540 1.00 25.00 C ATOM 509 OE1 GLU B 43 12.782 -12.741 8.856 1.00 25.00 O ATOM 510 OE2 GLU B 43 13.381 -12.012 10.850 1.00 25.00 O ATOM 0 H GLU B 43 11.515 -8.290 7.069 1.00 25.00 H new ATOM 0 HA GLU B 43 14.120 -8.055 8.273 1.00 25.00 H new ATOM 0 HB2 GLU B 43 12.192 -9.588 8.880 1.00 25.00 H new ATOM 0 HB3 GLU B 43 12.577 -10.521 7.448 1.00 25.00 H new ATOM 0 HG2 GLU B 43 14.817 -10.935 8.365 1.00 25.00 H new ATOM 0 HG3 GLU B 43 14.351 -10.078 9.820 1.00 25.00 H new ATOM 518 N ALA B 44 13.898 -9.411 5.228 1.00 25.00 N ATOM 519 CA ALA B 44 14.789 -9.772 4.087 1.00 25.00 C ATOM 520 C ALA B 44 15.477 -8.506 3.550 1.00 25.00 C ATOM 521 O ALA B 44 16.673 -8.533 3.170 1.00 25.00 O ATOM 522 CB ALA B 44 13.992 -10.471 3.026 1.00 25.00 C ATOM 0 H ALA B 44 12.899 -9.535 5.065 1.00 25.00 H new ATOM 0 HA ALA B 44 15.568 -10.457 4.421 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.645 -10.733 2.194 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.550 -11.377 3.440 1.00 25.00 H new ATOM 0 HB3 ALA B 44 13.200 -9.811 2.672 1.00 25.00 H new ATOM 528 N LEU B 45 14.741 -7.394 3.520 1.00 25.00 N ATOM 529 CA LEU B 45 15.281 -6.130 2.971 1.00 25.00 C ATOM 530 C LEU B 45 16.409 -5.591 3.875 1.00 25.00 C ATOM 531 O LEU B 45 17.404 -5.102 3.408 1.00 25.00 O ATOM 532 CB LEU B 45 14.097 -5.163 2.848 1.00 25.00 C ATOM 533 CG LEU B 45 14.260 -4.003 1.838 1.00 25.00 C ATOM 534 CD1 LEU B 45 12.863 -3.544 1.305 1.00 25.00 C ATOM 535 CD2 LEU B 45 14.938 -2.811 2.494 1.00 25.00 C ATOM 0 H LEU B 45 13.782 -7.333 3.862 1.00 25.00 H new ATOM 0 HA LEU B 45 15.735 -6.271 1.990 1.00 25.00 H new ATOM 0 HB2 LEU B 45 13.214 -5.738 2.569 1.00 25.00 H new ATOM 0 HB3 LEU B 45 13.901 -4.735 3.831 1.00 25.00 H new ATOM 0 HG LEU B 45 14.873 -4.366 1.013 1.00 25.00 H new ATOM 0 HD11 LEU B 45 12.995 -2.727 0.595 1.00 25.00 H new ATOM 0 HD12 LEU B 45 12.370 -4.380 0.809 1.00 25.00 H new ATOM 0 HD13 LEU B 45 12.249 -3.204 2.139 1.00 25.00 H new ATOM 0 HD21 LEU B 45 15.043 -2.006 1.766 1.00 25.00 H new ATOM 0 HD22 LEU B 45 14.334 -2.465 3.333 1.00 25.00 H new ATOM 0 HD23 LEU B 45 15.924 -3.106 2.854 1.00 25.00 H new ATOM 547 N TYR B 46 16.239 -5.782 5.193 1.00 25.00 N ATOM 548 CA TYR B 46 17.264 -5.427 6.177 1.00 25.00 C ATOM 549 C TYR B 46 18.521 -6.290 6.035 1.00 25.00 C ATOM 550 O TYR B 46 19.640 -5.765 6.054 1.00 25.00 O ATOM 551 CB TYR B 46 16.741 -5.545 7.622 1.00 25.00 C ATOM 552 CG TYR B 46 17.845 -5.522 8.641 1.00 25.00 C ATOM 553 CD1 TYR B 46 18.366 -4.303 9.154 1.00 25.00 C ATOM 554 CD2 TYR B 46 18.399 -6.722 9.128 1.00 25.00 C ATOM 555 CE1 TYR B 46 19.413 -4.271 10.113 1.00 25.00 C ATOM 556 CE2 TYR B 46 19.422 -6.702 10.127 1.00 25.00 C ATOM 557 CZ TYR B 46 19.929 -5.502 10.596 1.00 25.00 C ATOM 558 OH TYR B 46 20.973 -5.487 11.503 1.00 25.00 O ATOM 0 H TYR B 46 15.394 -6.183 5.600 1.00 25.00 H new ATOM 0 HA TYR B 46 17.521 -4.388 5.973 1.00 25.00 H new ATOM 0 HB2 TYR B 46 16.050 -4.726 7.822 1.00 25.00 H new ATOM 0 HB3 TYR B 46 16.176 -6.471 7.725 1.00 25.00 H new ATOM 0 HD1 TYR B 46 17.952 -3.370 8.803 1.00 25.00 H new ATOM 0 HD2 TYR B 46 18.047 -7.668 8.743 1.00 25.00 H new ATOM 0 HE1 TYR B 46 19.808 -3.330 10.467 1.00 25.00 H new ATOM 0 HE2 TYR B 46 19.803 -7.633 10.520 1.00 25.00 H new ATOM 0 HH TYR B 46 21.214 -6.407 11.740 1.00 25.00 H new ATOM 568 N LEU B 47 18.310 -7.568 5.790 1.00 25.00 N ATOM 569 CA LEU B 47 19.410 -8.523 5.604 1.00 25.00 C ATOM 570 C LEU B 47 20.219 -8.141 4.351 1.00 25.00 C ATOM 571 O LEU B 47 21.457 -8.176 4.380 1.00 25.00 O ATOM 572 CB LEU B 47 18.868 -9.951 5.461 1.00 25.00 C ATOM 573 CG LEU B 47 18.355 -10.619 6.752 1.00 25.00 C ATOM 574 CD1 LEU B 47 17.557 -11.889 6.454 1.00 25.00 C ATOM 575 CD2 LEU B 47 19.517 -10.992 7.745 1.00 25.00 C ATOM 0 H LEU B 47 17.381 -7.982 5.713 1.00 25.00 H new ATOM 0 HA LEU B 47 20.058 -8.487 6.480 1.00 25.00 H new ATOM 0 HB2 LEU B 47 18.054 -9.937 4.736 1.00 25.00 H new ATOM 0 HB3 LEU B 47 19.657 -10.576 5.042 1.00 25.00 H new ATOM 0 HG LEU B 47 17.711 -9.876 7.222 1.00 25.00 H new ATOM 0 HD11 LEU B 47 17.213 -12.330 7.389 1.00 25.00 H new ATOM 0 HD12 LEU B 47 16.697 -11.641 5.832 1.00 25.00 H new ATOM 0 HD13 LEU B 47 18.192 -12.602 5.928 1.00 25.00 H new ATOM 0 HD21 LEU B 47 19.098 -11.459 8.636 1.00 25.00 H new ATOM 0 HD22 LEU B 47 20.202 -11.687 7.259 1.00 25.00 H new ATOM 0 HD23 LEU B 47 20.057 -10.089 8.029 1.00 25.00 H new ATOM 587 N VAL B 48 19.560 -7.792 3.268 1.00 25.00 N ATOM 588 CA VAL B 48 20.311 -7.505 2.030 1.00 25.00 C ATOM 589 C VAL B 48 20.904 -6.105 1.983 1.00 25.00 C ATOM 590 O VAL B 48 21.943 -5.899 1.406 1.00 25.00 O ATOM 591 CB VAL B 48 19.443 -7.756 0.750 1.00 25.00 C ATOM 592 CG1 VAL B 48 18.275 -6.790 0.616 1.00 25.00 C ATOM 593 CG2 VAL B 48 20.319 -7.687 -0.486 1.00 25.00 C ATOM 0 H VAL B 48 18.547 -7.698 3.201 1.00 25.00 H new ATOM 0 HA VAL B 48 21.145 -8.206 2.041 1.00 25.00 H new ATOM 0 HB VAL B 48 19.012 -8.752 0.852 1.00 25.00 H new ATOM 0 HG11 VAL B 48 17.716 -7.019 -0.291 1.00 25.00 H new ATOM 0 HG12 VAL B 48 17.620 -6.889 1.481 1.00 25.00 H new ATOM 0 HG13 VAL B 48 18.652 -5.769 0.562 1.00 25.00 H new ATOM 0 HG21 VAL B 48 19.711 -7.862 -1.373 1.00 25.00 H new ATOM 0 HG22 VAL B 48 20.780 -6.701 -0.551 1.00 25.00 H new ATOM 0 HG23 VAL B 48 21.097 -8.448 -0.423 1.00 25.00 H new ATOM 603 N CYS B 49 20.252 -5.112 2.615 1.00 25.00 N ATOM 604 CA CYS B 49 20.774 -3.742 2.560 1.00 25.00 C ATOM 605 C CYS B 49 21.915 -3.616 3.579 1.00 25.00 C ATOM 606 O CYS B 49 22.901 -2.995 3.314 1.00 25.00 O ATOM 607 CB CYS B 49 19.628 -2.740 2.911 1.00 25.00 C ATOM 608 SG CYS B 49 19.972 -1.012 2.481 1.00 25.00 S ATOM 0 H CYS B 49 19.392 -5.228 3.151 1.00 25.00 H new ATOM 0 HA CYS B 49 21.147 -3.515 1.561 1.00 25.00 H new ATOM 0 HB2 CYS B 49 18.720 -3.054 2.397 1.00 25.00 H new ATOM 0 HB3 CYS B 49 19.426 -2.801 3.980 1.00 25.00 H new ATOM 613 N GLY B 50 21.758 -4.249 4.730 1.00 25.00 N ATOM 614 CA GLY B 50 22.739 -4.199 5.760 1.00 25.00 C ATOM 615 C GLY B 50 22.688 -2.894 6.553 1.00 25.00 C ATOM 616 O GLY B 50 23.405 -1.928 6.249 1.00 25.00 O ATOM 0 H GLY B 50 20.938 -4.810 4.961 1.00 25.00 H new ATOM 0 HA2 GLY B 50 22.592 -5.039 6.439 1.00 25.00 H new ATOM 0 HA3 GLY B 50 23.730 -4.315 5.320 1.00 25.00 H new ATOM 620 N GLU B 51 21.900 -2.890 7.643 1.00 25.00 N ATOM 621 CA GLU B 51 21.820 -1.739 8.595 1.00 25.00 C ATOM 622 C GLU B 51 21.249 -0.446 7.993 1.00 25.00 C ATOM 623 O GLU B 51 21.062 -0.329 6.768 1.00 25.00 O ATOM 624 CB GLU B 51 23.170 -1.477 9.311 1.00 25.00 C ATOM 625 CG GLU B 51 23.162 -1.958 10.798 1.00 25.00 C ATOM 626 CD GLU B 51 22.676 -0.904 11.727 1.00 25.00 C ATOM 627 OE1 GLU B 51 21.695 -0.223 11.520 1.00 25.00 O ATOM 628 OE2 GLU B 51 23.390 -0.792 12.798 1.00 25.00 O ATOM 0 H GLU B 51 21.299 -3.674 7.898 1.00 25.00 H new ATOM 0 HA GLU B 51 21.092 -2.057 9.341 1.00 25.00 H new ATOM 0 HB2 GLU B 51 23.968 -1.987 8.772 1.00 25.00 H new ATOM 0 HB3 GLU B 51 23.394 -0.411 9.279 1.00 25.00 H new ATOM 0 HG2 GLU B 51 22.529 -2.840 10.889 1.00 25.00 H new ATOM 0 HG3 GLU B 51 24.170 -2.258 11.086 1.00 25.00 H new ATOM 636 N GLN B 52 20.943 0.473 8.872 1.00 25.00 N ATOM 637 CA GLN B 52 20.350 1.789 8.510 1.00 25.00 C ATOM 638 C GLN B 52 19.028 1.636 7.717 1.00 25.00 C ATOM 639 O GLN B 52 18.777 2.346 6.740 1.00 25.00 O ATOM 640 CB GLN B 52 21.359 2.688 7.771 1.00 25.00 C ATOM 641 CG GLN B 52 22.635 2.945 8.602 1.00 25.00 C ATOM 642 CD GLN B 52 23.510 4.050 8.076 1.00 25.00 C ATOM 643 OE1 GLN B 52 23.506 4.336 6.918 1.00 25.00 O ATOM 644 NE2 GLN B 52 24.277 4.677 8.919 1.00 25.00 N ATOM 0 H GLN B 52 21.089 0.354 9.874 1.00 25.00 H new ATOM 0 HA GLN B 52 20.100 2.288 9.446 1.00 25.00 H new ATOM 0 HB2 GLN B 52 21.633 2.221 6.825 1.00 25.00 H new ATOM 0 HB3 GLN B 52 20.886 3.641 7.532 1.00 25.00 H new ATOM 0 HG2 GLN B 52 22.345 3.184 9.625 1.00 25.00 H new ATOM 0 HG3 GLN B 52 23.218 2.025 8.643 1.00 25.00 H new ATOM 0 HE21 GLN B 52 24.268 4.419 9.906 1.00 25.00 H new ATOM 0 HE22 GLN B 52 24.888 5.426 8.593 1.00 25.00 H new ATOM 653 N GLY B 53 18.175 0.781 8.222 1.00 25.00 N ATOM 654 CA GLY B 53 16.854 0.616 7.642 1.00 25.00 C ATOM 655 C GLY B 53 16.017 -0.130 8.634 1.00 25.00 C ATOM 656 O GLY B 53 16.442 -1.168 9.120 1.00 25.00 O ATOM 0 H GLY B 53 18.364 0.188 9.030 1.00 25.00 H new ATOM 0 HA2 GLY B 53 16.410 1.586 7.418 1.00 25.00 H new ATOM 0 HA3 GLY B 53 16.914 0.068 6.702 1.00 25.00 H new ATOM 660 N PHE B 54 14.839 0.461 8.938 1.00 25.00 N ATOM 661 CA PHE B 54 13.917 -0.049 9.961 1.00 25.00 C ATOM 662 C PHE B 54 14.506 0.112 11.378 1.00 25.00 C ATOM 663 O PHE B 54 15.659 -0.267 11.638 1.00 25.00 O ATOM 664 CB PHE B 54 13.494 -1.487 9.630 1.00 25.00 C ATOM 665 CG PHE B 54 13.109 -1.669 8.190 1.00 25.00 C ATOM 666 CD1 PHE B 54 11.928 -1.068 7.695 1.00 25.00 C ATOM 667 CD2 PHE B 54 13.885 -2.421 7.300 1.00 25.00 C ATOM 668 CE1 PHE B 54 11.565 -1.206 6.319 1.00 25.00 C ATOM 669 CE2 PHE B 54 13.516 -2.580 5.934 1.00 25.00 C ATOM 670 CZ PHE B 54 12.362 -1.964 5.469 1.00 25.00 C ATOM 0 H PHE B 54 14.506 1.307 8.476 1.00 25.00 H new ATOM 0 HA PHE B 54 13.008 0.552 9.953 1.00 25.00 H new ATOM 0 HB2 PHE B 54 14.313 -2.165 9.870 1.00 25.00 H new ATOM 0 HB3 PHE B 54 12.652 -1.767 10.264 1.00 25.00 H new ATOM 0 HD1 PHE B 54 11.296 -0.500 8.362 1.00 25.00 H new ATOM 0 HD2 PHE B 54 14.788 -2.893 7.659 1.00 25.00 H new ATOM 0 HE1 PHE B 54 10.676 -0.723 5.942 1.00 25.00 H new ATOM 0 HE2 PHE B 54 14.126 -3.172 5.268 1.00 25.00 H new ATOM 0 HZ PHE B 54 12.080 -2.075 4.433 1.00 25.00 H new