USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 5 GLN : amide:sc= -0.0511 X(o=-0.051,f=0) USER MOD Single : A 8 THR OG1 : rot -48:sc= 0.268 USER MOD Single : A 9 SER OG : rot -42:sc= -0.934! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.798 K(o=-0.8,f=-1.6) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 19 TYR OH : rot 7:sc= -2.51! USER MOD Single : B 4 GLN : amide:sc= -0.0678 X(o=-0.068,f=-0.069) USER MOD Single : B 5 HIS : no HD1:sc= -1.33 X(o=-1.3,f=-1.8) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc=0.000734 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.239 4.620 1.017 1.00 0.00 N ATOM 11 CA ILE A 2 -3.938 4.111 0.501 1.00 0.00 C ATOM 12 C ILE A 2 -3.848 4.373 -1.002 1.00 0.00 C ATOM 13 O ILE A 2 -2.776 4.436 -1.567 1.00 0.00 O ATOM 14 CB ILE A 2 -3.836 2.609 0.769 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.417 2.121 0.437 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.859 1.864 -0.088 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.242 1.966 -1.080 1.00 0.00 C ATOM 0 HA ILE A 2 -3.120 4.624 1.006 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.043 2.413 1.821 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.683 2.829 0.823 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.230 1.167 0.930 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.785 0.794 0.105 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.863 2.209 0.161 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.661 2.058 -1.142 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.231 1.620 -1.296 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.963 1.240 -1.457 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.408 2.928 -1.566 1.00 0.00 H new ATOM 29 N VAL A 3 -4.963 4.528 -1.657 1.00 0.00 N ATOM 30 CA VAL A 3 -4.932 4.789 -3.122 1.00 0.00 C ATOM 31 C VAL A 3 -4.887 6.296 -3.364 1.00 0.00 C ATOM 32 O VAL A 3 -4.295 6.762 -4.314 1.00 0.00 O ATOM 33 CB VAL A 3 -6.182 4.196 -3.774 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.321 4.731 -5.200 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.053 2.673 -3.813 1.00 0.00 C ATOM 0 H VAL A 3 -5.894 4.485 -1.242 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.048 4.325 -3.559 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.063 4.477 -3.197 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.212 4.307 -5.662 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.407 5.817 -5.174 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.442 4.451 -5.781 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.941 2.244 -4.277 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.172 2.397 -4.393 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.953 2.290 -2.797 1.00 0.00 H new ATOM 45 N GLU A 4 -5.506 7.062 -2.508 1.00 0.00 N ATOM 46 CA GLU A 4 -5.495 8.539 -2.688 1.00 0.00 C ATOM 47 C GLU A 4 -4.256 9.125 -2.005 1.00 0.00 C ATOM 48 O GLU A 4 -3.462 9.808 -2.619 1.00 0.00 O ATOM 49 CB GLU A 4 -6.754 9.140 -2.061 1.00 0.00 C ATOM 50 CG GLU A 4 -7.866 9.203 -3.111 1.00 0.00 C ATOM 51 CD GLU A 4 -9.115 9.833 -2.494 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.977 10.846 -1.827 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.190 9.294 -2.700 1.00 0.00 O ATOM 0 H GLU A 4 -6.019 6.728 -1.692 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.472 8.775 -3.752 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.074 8.536 -1.212 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.542 10.139 -1.680 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.537 9.788 -3.970 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.093 8.201 -3.476 1.00 0.00 H new ATOM 60 N GLN A 5 -4.087 8.860 -0.738 1.00 0.00 N ATOM 61 CA GLN A 5 -2.900 9.401 -0.019 1.00 0.00 C ATOM 62 C GLN A 5 -1.622 8.964 -0.739 1.00 0.00 C ATOM 63 O GLN A 5 -0.616 9.643 -0.704 1.00 0.00 O ATOM 64 CB GLN A 5 -2.886 8.865 1.414 1.00 0.00 C ATOM 65 CG GLN A 5 -2.040 9.784 2.297 1.00 0.00 C ATOM 66 CD GLN A 5 -0.946 8.966 2.984 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.225 9.260 2.848 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.281 7.944 3.724 1.00 0.00 N ATOM 0 H GLN A 5 -4.718 8.294 -0.171 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.951 10.490 -0.001 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.903 8.807 1.801 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.480 7.853 1.431 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.593 10.575 1.694 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.669 10.269 3.043 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.264 7.697 3.838 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.560 7.392 4.188 1.00 0.00 H new ATOM 77 N CYS A 6 -1.655 7.834 -1.391 1.00 0.00 N ATOM 78 CA CYS A 6 -0.441 7.356 -2.111 1.00 0.00 C ATOM 79 C CYS A 6 -0.461 7.881 -3.547 1.00 0.00 C ATOM 80 O CYS A 6 0.566 8.195 -4.117 1.00 0.00 O ATOM 81 CB CYS A 6 -0.430 5.826 -2.127 1.00 0.00 C ATOM 82 SG CYS A 6 -0.420 5.209 -0.425 1.00 0.00 S ATOM 0 H CYS A 6 -2.469 7.222 -1.456 1.00 0.00 H new ATOM 0 HA CYS A 6 0.452 7.721 -1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.305 5.450 -2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.447 5.463 -2.663 1.00 0.00 H new ATOM 87 N CYS A 7 -1.620 7.975 -4.138 1.00 0.00 N ATOM 88 CA CYS A 7 -1.701 8.475 -5.537 1.00 0.00 C ATOM 89 C CYS A 7 -1.663 10.004 -5.540 1.00 0.00 C ATOM 90 O CYS A 7 -1.045 10.616 -6.388 1.00 0.00 O ATOM 91 CB CYS A 7 -3.006 7.993 -6.174 1.00 0.00 C ATOM 92 SG CYS A 7 -3.141 8.656 -7.851 1.00 0.00 S ATOM 0 H CYS A 7 -2.513 7.727 -3.712 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.855 8.094 -6.108 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.030 6.904 -6.199 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.857 8.316 -5.574 1.00 0.00 H new ATOM 97 N THR A 8 -2.317 10.626 -4.599 1.00 0.00 N ATOM 98 CA THR A 8 -2.314 12.115 -4.551 1.00 0.00 C ATOM 99 C THR A 8 -1.104 12.600 -3.748 1.00 0.00 C ATOM 100 O THR A 8 -0.984 13.766 -3.432 1.00 0.00 O ATOM 101 CB THR A 8 -3.604 12.610 -3.888 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.757 14.000 -4.140 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.536 12.368 -2.379 1.00 0.00 C ATOM 0 H THR A 8 -2.853 10.168 -3.862 1.00 0.00 H new ATOM 0 HA THR A 8 -2.255 12.510 -5.565 1.00 0.00 H new ATOM 0 HB THR A 8 -4.455 12.067 -4.299 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.917 14.463 -3.940 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.455 12.722 -1.912 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.418 11.302 -2.186 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.686 12.908 -1.962 1.00 0.00 H new ATOM 111 N SER A 9 -0.208 11.711 -3.416 1.00 0.00 N ATOM 112 CA SER A 9 0.992 12.117 -2.634 1.00 0.00 C ATOM 113 C SER A 9 2.014 10.975 -2.657 1.00 0.00 C ATOM 114 O SER A 9 2.195 10.317 -3.663 1.00 0.00 O ATOM 115 CB SER A 9 0.581 12.420 -1.192 1.00 0.00 C ATOM 116 OG SER A 9 -0.582 13.237 -1.197 1.00 0.00 O ATOM 0 H SER A 9 -0.256 10.720 -3.653 1.00 0.00 H new ATOM 0 HA SER A 9 1.437 13.010 -3.073 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.385 11.492 -0.655 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.393 12.926 -0.669 1.00 0.00 H new ATOM 0 HG SER A 9 -0.498 13.922 -1.893 1.00 0.00 H new ATOM 122 N ILE A 10 2.686 10.731 -1.564 1.00 0.00 N ATOM 123 CA ILE A 10 3.690 9.631 -1.542 1.00 0.00 C ATOM 124 C ILE A 10 3.341 8.644 -0.427 1.00 0.00 C ATOM 125 O ILE A 10 2.526 8.925 0.431 1.00 0.00 O ATOM 126 CB ILE A 10 5.078 10.217 -1.288 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.466 11.128 -2.454 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.097 9.084 -1.159 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.806 10.277 -3.677 1.00 0.00 C ATOM 0 H ILE A 10 2.583 11.244 -0.689 1.00 0.00 H new ATOM 0 HA ILE A 10 3.683 9.112 -2.501 1.00 0.00 H new ATOM 0 HB ILE A 10 5.065 10.796 -0.364 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.646 11.807 -2.687 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.321 11.745 -2.178 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.087 9.504 -0.978 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.819 8.438 -0.327 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.113 8.502 -2.081 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.082 10.927 -4.507 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.640 9.616 -3.440 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.938 9.680 -3.957 1.00 0.00 H new ATOM 141 N CYS A 11 3.952 7.492 -0.427 1.00 0.00 N ATOM 142 CA CYS A 11 3.654 6.492 0.638 1.00 0.00 C ATOM 143 C CYS A 11 4.902 5.652 0.914 1.00 0.00 C ATOM 144 O CYS A 11 5.971 5.922 0.403 1.00 0.00 O ATOM 145 CB CYS A 11 2.517 5.580 0.177 1.00 0.00 C ATOM 146 SG CYS A 11 0.929 6.379 0.517 1.00 0.00 S ATOM 0 H CYS A 11 4.644 7.199 -1.117 1.00 0.00 H new ATOM 0 HA CYS A 11 3.357 7.010 1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.612 5.373 -0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.572 4.622 0.694 1.00 0.00 H new ATOM 151 N SER A 12 4.774 4.633 1.720 1.00 0.00 N ATOM 152 CA SER A 12 5.953 3.776 2.029 1.00 0.00 C ATOM 153 C SER A 12 5.571 2.306 1.875 1.00 0.00 C ATOM 154 O SER A 12 4.454 1.911 2.146 1.00 0.00 O ATOM 155 CB SER A 12 6.414 4.037 3.463 1.00 0.00 C ATOM 156 OG SER A 12 7.318 3.014 3.858 1.00 0.00 O ATOM 0 H SER A 12 3.905 4.358 2.177 1.00 0.00 H new ATOM 0 HA SER A 12 6.763 4.014 1.340 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.897 5.012 3.530 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.556 4.060 4.135 1.00 0.00 H new ATOM 0 HG SER A 12 7.617 3.179 4.777 1.00 0.00 H new ATOM 162 N LEU A 13 6.491 1.495 1.435 1.00 0.00 N ATOM 163 CA LEU A 13 6.187 0.051 1.254 1.00 0.00 C ATOM 164 C LEU A 13 5.640 -0.525 2.560 1.00 0.00 C ATOM 165 O LEU A 13 4.743 -1.345 2.562 1.00 0.00 O ATOM 166 CB LEU A 13 7.465 -0.695 0.863 1.00 0.00 C ATOM 167 CG LEU A 13 7.131 -1.790 -0.149 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.992 -1.608 -1.400 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.417 -3.160 0.470 1.00 0.00 C ATOM 0 H LEU A 13 7.442 1.772 1.193 1.00 0.00 H new ATOM 0 HA LEU A 13 5.442 -0.066 0.467 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.188 0.000 0.436 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.928 -1.132 1.748 1.00 0.00 H new ATOM 0 HG LEU A 13 6.077 -1.725 -0.420 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.754 -2.389 -2.122 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.791 -0.632 -1.841 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.046 -1.673 -1.129 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.179 -3.942 -0.251 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.471 -3.224 0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.805 -3.291 1.362 1.00 0.00 H new ATOM 181 N TYR A 14 6.175 -0.106 3.674 1.00 0.00 N ATOM 182 CA TYR A 14 5.688 -0.631 4.980 1.00 0.00 C ATOM 183 C TYR A 14 4.160 -0.621 4.996 1.00 0.00 C ATOM 184 O TYR A 14 3.525 -1.642 5.176 1.00 0.00 O ATOM 185 CB TYR A 14 6.215 0.255 6.115 1.00 0.00 C ATOM 186 CG TYR A 14 7.099 -0.553 7.037 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.163 -1.300 6.515 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.856 -0.553 8.418 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.982 -2.048 7.371 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.675 -1.302 9.274 1.00 0.00 C ATOM 191 CZ TYR A 14 8.738 -2.049 8.750 1.00 0.00 C ATOM 192 OH TYR A 14 9.545 -2.786 9.593 1.00 0.00 O ATOM 0 H TYR A 14 6.929 0.578 3.736 1.00 0.00 H new ATOM 0 HA TYR A 14 6.047 -1.651 5.117 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.777 1.093 5.702 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.380 0.676 6.675 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.352 -1.299 5.452 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.038 0.024 8.822 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.802 -2.624 6.967 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.487 -1.303 10.337 1.00 0.00 H new ATOM 0 HH TYR A 14 9.239 -2.676 10.518 1.00 0.00 H new ATOM 202 N GLN A 15 3.563 0.520 4.808 1.00 0.00 N ATOM 203 CA GLN A 15 2.061 0.572 4.815 1.00 0.00 C ATOM 204 C GLN A 15 1.535 -0.213 3.615 1.00 0.00 C ATOM 205 O GLN A 15 0.446 -0.753 3.641 1.00 0.00 O ATOM 206 CB GLN A 15 1.539 2.023 4.733 1.00 0.00 C ATOM 207 CG GLN A 15 1.879 2.791 6.021 1.00 0.00 C ATOM 208 CD GLN A 15 1.679 1.884 7.239 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.584 1.183 7.644 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.521 1.868 7.841 1.00 0.00 N ATOM 0 H GLN A 15 4.034 1.411 4.651 1.00 0.00 H new ATOM 0 HA GLN A 15 1.709 0.138 5.751 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.982 2.527 3.874 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.460 2.019 4.579 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.910 3.142 5.984 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.245 3.674 6.106 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.239 2.457 7.501 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.376 1.267 8.652 1.00 0.00 H new ATOM 219 N LEU A 16 2.297 -0.275 2.559 1.00 0.00 N ATOM 220 CA LEU A 16 1.845 -1.011 1.357 1.00 0.00 C ATOM 221 C LEU A 16 1.928 -2.520 1.591 1.00 0.00 C ATOM 222 O LEU A 16 1.085 -3.267 1.134 1.00 0.00 O ATOM 223 CB LEU A 16 2.728 -0.624 0.177 1.00 0.00 C ATOM 224 CG LEU A 16 1.851 -0.455 -1.055 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.927 0.750 -0.865 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.730 -0.239 -2.287 1.00 0.00 C ATOM 0 H LEU A 16 3.218 0.157 2.481 1.00 0.00 H new ATOM 0 HA LEU A 16 0.808 -0.751 1.146 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.260 0.303 0.392 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.482 -1.392 0.002 1.00 0.00 H new ATOM 0 HG LEU A 16 1.250 -1.353 -1.196 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.299 0.870 -1.748 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.296 0.591 0.010 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.526 1.649 -0.721 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.099 -0.118 -3.168 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.336 0.657 -2.149 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.383 -1.101 -2.424 1.00 0.00 H new ATOM 238 N GLU A 17 2.924 -2.988 2.297 1.00 0.00 N ATOM 239 CA GLU A 17 3.011 -4.456 2.533 1.00 0.00 C ATOM 240 C GLU A 17 1.950 -4.857 3.557 1.00 0.00 C ATOM 241 O GLU A 17 1.673 -6.024 3.755 1.00 0.00 O ATOM 242 CB GLU A 17 4.400 -4.822 3.054 1.00 0.00 C ATOM 243 CG GLU A 17 5.091 -5.752 2.057 1.00 0.00 C ATOM 244 CD GLU A 17 5.414 -7.083 2.739 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.208 -7.073 3.665 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.863 -8.089 2.324 1.00 0.00 O ATOM 0 H GLU A 17 3.668 -2.428 2.713 1.00 0.00 H new ATOM 0 HA GLU A 17 2.839 -4.987 1.597 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.995 -3.920 3.198 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.319 -5.309 4.026 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.447 -5.920 1.194 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.006 -5.290 1.686 1.00 0.00 H new ATOM 253 N ASN A 18 1.346 -3.897 4.201 1.00 0.00 N ATOM 254 CA ASN A 18 0.294 -4.219 5.202 1.00 0.00 C ATOM 255 C ASN A 18 -1.000 -4.574 4.468 1.00 0.00 C ATOM 256 O ASN A 18 -1.958 -5.029 5.061 1.00 0.00 O ATOM 257 CB ASN A 18 0.054 -3.004 6.100 1.00 0.00 C ATOM 258 CG ASN A 18 0.955 -3.094 7.333 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.108 -3.464 7.232 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.475 -2.768 8.502 1.00 0.00 N ATOM 0 H ASN A 18 1.537 -2.903 4.076 1.00 0.00 H new ATOM 0 HA ASN A 18 0.614 -5.062 5.815 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.262 -2.086 5.551 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.992 -2.964 6.403 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.068 -2.824 9.330 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.493 -2.457 8.587 1.00 0.00 H new ATOM 267 N TYR A 19 -1.035 -4.370 3.178 1.00 0.00 N ATOM 268 CA TYR A 19 -2.264 -4.696 2.403 1.00 0.00 C ATOM 269 C TYR A 19 -2.208 -6.156 1.956 1.00 0.00 C ATOM 270 O TYR A 19 -3.196 -6.724 1.535 1.00 0.00 O ATOM 271 CB TYR A 19 -2.351 -3.786 1.176 1.00 0.00 C ATOM 272 CG TYR A 19 -3.119 -2.538 1.539 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.791 -1.827 2.700 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.165 -2.096 0.719 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.508 -0.674 3.042 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.884 -0.943 1.062 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.556 -0.232 2.224 1.00 0.00 C ATOM 278 OH TYR A 19 -5.266 0.901 2.562 1.00 0.00 O ATOM 0 H TYR A 19 -0.264 -3.991 2.628 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.143 -4.541 3.029 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.351 -3.525 0.830 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.846 -4.307 0.356 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.984 -2.168 3.332 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.417 -2.643 -0.177 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.253 -0.125 3.937 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.691 -0.602 0.430 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.843 1.334 3.333 1.00 0.00 H new ATOM 288 N CYS A 20 -1.060 -6.768 2.048 1.00 0.00 N ATOM 289 CA CYS A 20 -0.942 -8.193 1.632 1.00 0.00 C ATOM 290 C CYS A 20 -2.138 -8.978 2.174 1.00 0.00 C ATOM 291 O CYS A 20 -2.786 -8.568 3.116 1.00 0.00 O ATOM 292 CB CYS A 20 0.352 -8.783 2.197 1.00 0.00 C ATOM 293 SG CYS A 20 1.501 -9.130 0.843 1.00 0.00 S ATOM 0 H CYS A 20 -0.199 -6.343 2.393 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.925 -8.256 0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.804 -8.086 2.902 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.136 -9.698 2.748 1.00 0.00 H new ATOM 366 N GLN B 4 7.510 6.999 -3.086 1.00 0.00 N ATOM 367 CA GLN B 4 6.906 6.340 -4.277 1.00 0.00 C ATOM 368 C GLN B 4 5.509 6.900 -4.548 1.00 0.00 C ATOM 369 O GLN B 4 4.720 7.106 -3.646 1.00 0.00 O ATOM 370 CB GLN B 4 6.791 4.835 -4.022 1.00 0.00 C ATOM 371 CG GLN B 4 7.574 4.067 -5.088 1.00 0.00 C ATOM 372 CD GLN B 4 9.065 4.377 -4.955 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.670 4.090 -3.942 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.688 4.957 -5.945 1.00 0.00 N ATOM 0 HA GLN B 4 7.544 6.531 -5.140 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.176 4.594 -3.031 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.744 4.533 -4.039 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.404 2.996 -4.977 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.222 4.344 -6.082 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.180 5.198 -6.796 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.683 5.169 -5.867 1.00 0.00 H new ATOM 383 N HIS B 5 5.189 7.111 -5.797 1.00 0.00 N ATOM 384 CA HIS B 5 3.840 7.611 -6.154 1.00 0.00 C ATOM 385 C HIS B 5 3.033 6.410 -6.619 1.00 0.00 C ATOM 386 O HIS B 5 3.482 5.626 -7.431 1.00 0.00 O ATOM 387 CB HIS B 5 3.941 8.646 -7.277 1.00 0.00 C ATOM 388 CG HIS B 5 3.480 9.985 -6.770 1.00 0.00 C ATOM 389 ND1 HIS B 5 4.368 11.017 -6.557 1.00 0.00 N ATOM 390 CD2 HIS B 5 2.234 10.441 -6.443 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.649 12.057 -6.111 1.00 0.00 C ATOM 392 NE2 HIS B 5 2.337 11.752 -6.026 1.00 0.00 N ATOM 0 H HIS B 5 5.814 6.955 -6.588 1.00 0.00 H new ATOM 0 HA HIS B 5 3.364 8.093 -5.300 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.970 8.714 -7.631 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.331 8.337 -8.126 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.320 9.869 -6.501 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.067 13.018 -5.852 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.580 12.363 -5.718 1.00 0.00 H new ATOM 400 N LEU B 6 1.868 6.232 -6.087 1.00 0.00 N ATOM 401 CA LEU B 6 1.065 5.043 -6.473 1.00 0.00 C ATOM 402 C LEU B 6 -0.297 5.468 -7.020 1.00 0.00 C ATOM 403 O LEU B 6 -1.097 6.061 -6.326 1.00 0.00 O ATOM 404 CB LEU B 6 0.868 4.168 -5.235 1.00 0.00 C ATOM 405 CG LEU B 6 2.096 3.278 -5.015 1.00 0.00 C ATOM 406 CD1 LEU B 6 2.186 2.253 -6.136 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.377 4.114 -5.008 1.00 0.00 C ATOM 0 H LEU B 6 1.434 6.852 -5.404 1.00 0.00 H new ATOM 0 HA LEU B 6 1.590 4.489 -7.252 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.703 4.796 -4.359 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.021 3.550 -5.356 1.00 0.00 H new ATOM 0 HG LEU B 6 1.991 2.779 -4.052 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.059 1.619 -5.980 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.287 1.637 -6.139 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.277 2.767 -7.093 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.236 3.462 -4.850 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.482 4.627 -5.964 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.327 4.849 -4.205 1.00 0.00 H new ATOM 419 N CYS B 7 -0.573 5.156 -8.258 1.00 0.00 N ATOM 420 CA CYS B 7 -1.888 5.537 -8.843 1.00 0.00 C ATOM 421 C CYS B 7 -2.437 4.380 -9.681 1.00 0.00 C ATOM 422 O CYS B 7 -1.965 4.108 -10.769 1.00 0.00 O ATOM 423 CB CYS B 7 -1.713 6.769 -9.733 1.00 0.00 C ATOM 424 SG CYS B 7 -1.364 8.215 -8.702 1.00 0.00 S ATOM 0 H CYS B 7 0.055 4.655 -8.887 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.587 5.763 -8.038 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.899 6.608 -10.439 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.616 6.937 -10.320 1.00 0.00 H new ATOM 439 N SER B 9 -2.699 1.907 -11.873 1.00 0.00 N ATOM 440 CA SER B 9 -1.638 1.123 -12.571 1.00 0.00 C ATOM 441 C SER B 9 -0.399 1.017 -11.681 1.00 0.00 C ATOM 442 O SER B 9 0.205 -0.031 -11.568 1.00 0.00 O ATOM 443 CB SER B 9 -1.267 1.821 -13.879 1.00 0.00 C ATOM 444 OG SER B 9 -0.029 1.304 -14.352 1.00 0.00 O ATOM 0 HA SER B 9 -2.013 0.122 -12.784 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.048 1.664 -14.623 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.189 2.897 -13.721 1.00 0.00 H new ATOM 0 HG SER B 9 0.212 1.748 -15.192 1.00 0.00 H new ATOM 450 N ASP B 10 -0.018 2.088 -11.042 1.00 0.00 N ATOM 451 CA ASP B 10 1.177 2.032 -10.157 1.00 0.00 C ATOM 452 C ASP B 10 0.759 1.451 -8.812 1.00 0.00 C ATOM 453 O ASP B 10 1.525 0.794 -8.137 1.00 0.00 O ATOM 454 CB ASP B 10 1.750 3.439 -9.972 1.00 0.00 C ATOM 455 CG ASP B 10 3.220 3.451 -10.394 1.00 0.00 C ATOM 456 OD1 ASP B 10 4.031 2.913 -9.660 1.00 0.00 O ATOM 457 OD2 ASP B 10 3.509 3.997 -11.447 1.00 0.00 O ATOM 0 H ASP B 10 -0.481 2.996 -11.094 1.00 0.00 H new ATOM 0 HA ASP B 10 1.946 1.402 -10.604 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.184 4.155 -10.568 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.657 3.747 -8.931 1.00 0.00 H new ATOM 462 N LEU B 11 -0.465 1.671 -8.434 1.00 0.00 N ATOM 463 CA LEU B 11 -0.964 1.115 -7.147 1.00 0.00 C ATOM 464 C LEU B 11 -0.783 -0.399 -7.176 1.00 0.00 C ATOM 465 O LEU B 11 -0.112 -0.980 -6.345 1.00 0.00 O ATOM 466 CB LEU B 11 -2.462 1.418 -7.013 1.00 0.00 C ATOM 467 CG LEU B 11 -2.754 2.296 -5.782 1.00 0.00 C ATOM 468 CD1 LEU B 11 -1.925 1.829 -4.586 1.00 0.00 C ATOM 469 CD2 LEU B 11 -2.425 3.760 -6.082 1.00 0.00 C ATOM 0 H LEU B 11 -1.147 2.215 -8.963 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.417 1.556 -6.314 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.814 1.923 -7.913 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.017 0.483 -6.934 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.814 2.205 -5.544 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.143 2.460 -3.724 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.176 0.794 -4.351 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.865 1.899 -4.829 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.637 4.368 -5.202 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.370 3.850 -6.340 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.034 4.106 -6.917 1.00 0.00 H new ATOM 481 N VAL B 12 -1.384 -1.038 -8.140 1.00 0.00 N ATOM 482 CA VAL B 12 -1.268 -2.514 -8.251 1.00 0.00 C ATOM 483 C VAL B 12 0.181 -2.882 -8.573 1.00 0.00 C ATOM 484 O VAL B 12 0.780 -3.712 -7.918 1.00 0.00 O ATOM 485 CB VAL B 12 -2.189 -3.005 -9.368 1.00 0.00 C ATOM 486 CG1 VAL B 12 -2.536 -4.471 -9.131 1.00 0.00 C ATOM 487 CG2 VAL B 12 -3.475 -2.176 -9.370 1.00 0.00 C ATOM 0 H VAL B 12 -1.955 -0.595 -8.860 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.558 -2.983 -7.311 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.684 -2.898 -10.328 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.193 -4.823 -9.927 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.622 -5.065 -9.126 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.042 -4.575 -8.171 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.132 -2.526 -10.166 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.979 -2.284 -8.410 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.231 -1.127 -9.535 1.00 0.00 H new ATOM 497 N GLU B 13 0.756 -2.263 -9.569 1.00 0.00 N ATOM 498 CA GLU B 13 2.170 -2.577 -9.915 1.00 0.00 C ATOM 499 C GLU B 13 2.993 -2.605 -8.628 1.00 0.00 C ATOM 500 O GLU B 13 3.982 -3.302 -8.520 1.00 0.00 O ATOM 501 CB GLU B 13 2.722 -1.499 -10.852 1.00 0.00 C ATOM 502 CG GLU B 13 2.736 -2.028 -12.287 1.00 0.00 C ATOM 503 CD GLU B 13 1.300 -2.264 -12.759 1.00 0.00 C ATOM 504 OE1 GLU B 13 0.503 -2.723 -11.959 1.00 0.00 O ATOM 505 OE2 GLU B 13 1.024 -1.984 -13.914 1.00 0.00 O ATOM 0 H GLU B 13 0.310 -1.557 -10.155 1.00 0.00 H new ATOM 0 HA GLU B 13 2.224 -3.544 -10.414 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.109 -0.600 -10.791 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.730 -1.218 -10.547 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.233 -1.314 -12.944 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.304 -2.957 -12.338 1.00 0.00 H new ATOM 512 N ALA B 14 2.574 -1.856 -7.646 1.00 0.00 N ATOM 513 CA ALA B 14 3.307 -1.833 -6.353 1.00 0.00 C ATOM 514 C ALA B 14 2.936 -3.077 -5.557 1.00 0.00 C ATOM 515 O ALA B 14 3.757 -3.934 -5.298 1.00 0.00 O ATOM 516 CB ALA B 14 2.892 -0.594 -5.565 1.00 0.00 C ATOM 0 H ALA B 14 1.750 -1.256 -7.686 1.00 0.00 H new ATOM 0 HA ALA B 14 4.382 -1.811 -6.533 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.426 -0.571 -4.615 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.134 0.300 -6.139 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.819 -0.625 -5.377 1.00 0.00 H new ATOM 522 N LEU B 15 1.695 -3.187 -5.176 1.00 0.00 N ATOM 523 CA LEU B 15 1.263 -4.383 -4.407 1.00 0.00 C ATOM 524 C LEU B 15 1.718 -5.634 -5.156 1.00 0.00 C ATOM 525 O LEU B 15 1.876 -6.693 -4.582 1.00 0.00 O ATOM 526 CB LEU B 15 -0.261 -4.384 -4.275 1.00 0.00 C ATOM 527 CG LEU B 15 -0.707 -3.113 -3.540 1.00 0.00 C ATOM 528 CD1 LEU B 15 -2.183 -2.816 -3.837 1.00 0.00 C ATOM 529 CD2 LEU B 15 -0.525 -3.309 -2.033 1.00 0.00 C ATOM 0 H LEU B 15 0.963 -2.502 -5.364 1.00 0.00 H new ATOM 0 HA LEU B 15 1.704 -4.367 -3.410 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.723 -4.429 -5.261 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.590 -5.268 -3.729 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.100 -2.275 -3.883 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.486 -1.912 -3.309 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.317 -2.672 -4.909 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.797 -3.653 -3.504 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.841 -2.408 -1.508 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.129 -4.153 -1.700 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.525 -3.506 -1.816 1.00 0.00 H new ATOM 541 N TYR B 16 1.939 -5.516 -6.437 1.00 0.00 N ATOM 542 CA TYR B 16 2.396 -6.692 -7.227 1.00 0.00 C ATOM 543 C TYR B 16 3.829 -7.040 -6.822 1.00 0.00 C ATOM 544 O TYR B 16 4.117 -8.147 -6.411 1.00 0.00 O ATOM 545 CB TYR B 16 2.352 -6.357 -8.719 1.00 0.00 C ATOM 546 CG TYR B 16 2.472 -7.628 -9.523 1.00 0.00 C ATOM 547 CD1 TYR B 16 3.717 -8.258 -9.657 1.00 0.00 C ATOM 548 CD2 TYR B 16 1.339 -8.180 -10.135 1.00 0.00 C ATOM 549 CE1 TYR B 16 3.829 -9.439 -10.403 1.00 0.00 C ATOM 550 CE2 TYR B 16 1.451 -9.362 -10.880 1.00 0.00 C ATOM 551 CZ TYR B 16 2.695 -9.991 -11.014 1.00 0.00 C ATOM 552 OH TYR B 16 2.805 -11.155 -11.748 1.00 0.00 O ATOM 0 H TYR B 16 1.822 -4.654 -6.970 1.00 0.00 H new ATOM 0 HA TYR B 16 1.742 -7.542 -7.031 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.419 -5.848 -8.961 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.163 -5.675 -8.974 1.00 0.00 H new ATOM 0 HD1 TYR B 16 4.590 -7.833 -9.185 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.380 -7.695 -10.033 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.789 -9.923 -10.507 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.577 -9.788 -11.351 1.00 0.00 H new ATOM 0 HH TYR B 16 1.926 -11.402 -12.103 1.00 0.00 H new ATOM 562 N LEU B 17 4.728 -6.100 -6.927 1.00 0.00 N ATOM 563 CA LEU B 17 6.140 -6.374 -6.538 1.00 0.00 C ATOM 564 C LEU B 17 6.240 -6.409 -5.013 1.00 0.00 C ATOM 565 O LEU B 17 6.983 -7.186 -4.445 1.00 0.00 O ATOM 566 CB LEU B 17 7.046 -5.270 -7.087 1.00 0.00 C ATOM 567 CG LEU B 17 7.718 -5.754 -8.372 1.00 0.00 C ATOM 568 CD1 LEU B 17 8.442 -4.583 -9.042 1.00 0.00 C ATOM 569 CD2 LEU B 17 8.730 -6.851 -8.037 1.00 0.00 C ATOM 0 H LEU B 17 4.546 -5.155 -7.265 1.00 0.00 H new ATOM 0 HA LEU B 17 6.455 -7.333 -6.949 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.462 -4.371 -7.286 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.801 -5.003 -6.347 1.00 0.00 H new ATOM 0 HG LEU B 17 6.961 -6.151 -9.049 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.921 -4.928 -9.958 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.723 -3.800 -9.281 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.198 -4.187 -8.364 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.209 -7.196 -8.953 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.486 -6.454 -7.359 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.217 -7.686 -7.559 1.00 0.00 H new ATOM 581 N VAL B 18 5.489 -5.576 -4.344 1.00 0.00 N ATOM 582 CA VAL B 18 5.530 -5.563 -2.855 1.00 0.00 C ATOM 583 C VAL B 18 4.919 -6.859 -2.328 1.00 0.00 C ATOM 584 O VAL B 18 5.517 -7.567 -1.542 1.00 0.00 O ATOM 585 CB VAL B 18 4.712 -4.383 -2.333 1.00 0.00 C ATOM 586 CG1 VAL B 18 4.886 -4.269 -0.820 1.00 0.00 C ATOM 587 CG2 VAL B 18 5.189 -3.092 -2.997 1.00 0.00 C ATOM 0 H VAL B 18 4.848 -4.904 -4.766 1.00 0.00 H new ATOM 0 HA VAL B 18 6.563 -5.472 -2.520 1.00 0.00 H new ATOM 0 HB VAL B 18 3.660 -4.544 -2.568 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.302 -3.427 -0.449 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.542 -5.187 -0.344 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.939 -4.112 -0.586 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.603 -2.252 -2.622 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.242 -2.932 -2.766 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.062 -3.170 -4.077 1.00 0.00 H new ATOM 597 N CYS B 19 3.727 -7.170 -2.753 1.00 0.00 N ATOM 598 CA CYS B 19 3.069 -8.414 -2.277 1.00 0.00 C ATOM 599 C CYS B 19 3.202 -9.502 -3.346 1.00 0.00 C ATOM 600 O CYS B 19 3.788 -10.542 -3.116 1.00 0.00 O ATOM 601 CB CYS B 19 1.589 -8.138 -2.011 1.00 0.00 C ATOM 602 SG CYS B 19 1.389 -7.492 -0.332 1.00 0.00 S ATOM 0 H CYS B 19 3.180 -6.614 -3.411 1.00 0.00 H new ATOM 0 HA CYS B 19 3.547 -8.749 -1.356 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.206 -7.420 -2.736 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.010 -9.053 -2.131 1.00 0.00 H new ATOM 607 N GLY B 20 2.666 -9.270 -4.512 1.00 0.00 N ATOM 608 CA GLY B 20 2.764 -10.292 -5.593 1.00 0.00 C ATOM 609 C GLY B 20 1.689 -11.359 -5.393 1.00 0.00 C ATOM 610 O GLY B 20 0.570 -11.070 -5.020 1.00 0.00 O ATOM 0 H GLY B 20 2.165 -8.418 -4.764 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.642 -9.818 -6.567 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.752 -10.752 -5.583 1.00 0.00 H new ATOM 614 N GLU B 21 2.024 -12.596 -5.639 1.00 0.00 N ATOM 615 CA GLU B 21 1.027 -13.689 -5.467 1.00 0.00 C ATOM 616 C GLU B 21 0.650 -13.820 -3.989 1.00 0.00 C ATOM 617 O GLU B 21 -0.256 -14.546 -3.632 1.00 0.00 O ATOM 618 CB GLU B 21 1.629 -15.007 -5.959 1.00 0.00 C ATOM 619 CG GLU B 21 1.909 -14.910 -7.461 1.00 0.00 C ATOM 620 CD GLU B 21 2.731 -16.121 -7.907 1.00 0.00 C ATOM 621 OE1 GLU B 21 3.530 -16.593 -7.115 1.00 0.00 O ATOM 622 OE2 GLU B 21 2.546 -16.555 -9.032 1.00 0.00 O ATOM 0 H GLU B 21 2.947 -12.897 -5.952 1.00 0.00 H new ATOM 0 HA GLU B 21 0.133 -13.456 -6.045 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.551 -15.222 -5.419 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.943 -15.830 -5.758 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.971 -14.870 -8.015 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.449 -13.989 -7.682 1.00 0.00 H new ATOM 629 N ARG B 22 1.338 -13.123 -3.124 1.00 0.00 N ATOM 630 CA ARG B 22 1.013 -13.212 -1.671 1.00 0.00 C ATOM 631 C ARG B 22 -0.471 -12.915 -1.463 1.00 0.00 C ATOM 632 O ARG B 22 -1.048 -13.262 -0.452 1.00 0.00 O ATOM 633 CB ARG B 22 1.852 -12.195 -0.891 1.00 0.00 C ATOM 634 CG ARG B 22 3.310 -12.657 -0.852 1.00 0.00 C ATOM 635 CD ARG B 22 3.650 -13.156 0.553 1.00 0.00 C ATOM 636 NE ARG B 22 4.380 -14.451 0.457 1.00 0.00 N ATOM 637 CZ ARG B 22 5.678 -14.479 0.577 1.00 0.00 C ATOM 638 NH1 ARG B 22 6.411 -13.604 -0.056 1.00 0.00 N ATOM 639 NH2 ARG B 22 6.245 -15.381 1.330 1.00 0.00 N ATOM 0 H ARG B 22 2.109 -12.498 -3.360 1.00 0.00 H new ATOM 0 HA ARG B 22 1.238 -14.216 -1.311 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.783 -11.214 -1.361 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.466 -12.090 0.123 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.470 -13.452 -1.580 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.971 -11.835 -1.127 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.262 -12.419 1.074 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.738 -13.283 1.136 1.00 0.00 H new ATOM 0 HE ARG B 22 3.864 -15.316 0.297 1.00 0.00 H new ATOM 0 HH11 ARG B 22 5.968 -12.898 -0.645 1.00 0.00 H new ATOM 0 HH12 ARG B 22 7.426 -13.626 0.038 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.673 -16.065 1.825 1.00 0.00 H new ATOM 0 HH22 ARG B 22 7.260 -15.402 1.423 1.00 0.00 H new ATOM 653 N GLY B 23 -1.094 -12.277 -2.413 1.00 0.00 N ATOM 654 CA GLY B 23 -2.544 -11.959 -2.269 1.00 0.00 C ATOM 655 C GLY B 23 -2.716 -10.482 -1.895 1.00 0.00 C ATOM 656 O GLY B 23 -3.005 -10.154 -0.763 1.00 0.00 O ATOM 0 H GLY B 23 -0.664 -11.962 -3.282 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.067 -12.171 -3.202 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.990 -12.592 -1.502 1.00 0.00 H new ATOM 660 N PHE B 24 -2.545 -9.584 -2.833 1.00 0.00 N ATOM 661 CA PHE B 24 -2.704 -8.138 -2.513 1.00 0.00 C ATOM 662 C PHE B 24 -3.982 -7.611 -3.166 1.00 0.00 C ATOM 663 O PHE B 24 -4.331 -7.983 -4.268 1.00 0.00 O ATOM 664 CB PHE B 24 -1.497 -7.347 -3.035 1.00 0.00 C ATOM 665 CG PHE B 24 -1.588 -7.188 -4.538 1.00 0.00 C ATOM 666 CD1 PHE B 24 -2.465 -6.245 -5.098 1.00 0.00 C ATOM 667 CD2 PHE B 24 -0.798 -7.987 -5.375 1.00 0.00 C ATOM 668 CE1 PHE B 24 -2.548 -6.107 -6.488 1.00 0.00 C ATOM 669 CE2 PHE B 24 -0.881 -7.847 -6.766 1.00 0.00 C ATOM 670 CZ PHE B 24 -1.757 -6.908 -7.323 1.00 0.00 C ATOM 0 H PHE B 24 -2.303 -9.791 -3.802 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.767 -8.016 -1.432 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.462 -6.367 -2.560 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.573 -7.862 -2.772 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.075 -5.627 -4.456 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.123 -8.713 -4.946 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.223 -5.382 -6.918 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.270 -8.463 -7.409 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.823 -6.801 -8.396 1.00 0.00 H new ATOM 680 N PHE B 25 -4.680 -6.747 -2.490 1.00 0.00 N ATOM 681 CA PHE B 25 -5.937 -6.189 -3.063 1.00 0.00 C ATOM 682 C PHE B 25 -6.171 -4.780 -2.511 1.00 0.00 C ATOM 683 O PHE B 25 -6.633 -4.607 -1.401 1.00 0.00 O ATOM 684 CB PHE B 25 -7.112 -7.090 -2.679 1.00 0.00 C ATOM 685 CG PHE B 25 -8.369 -6.588 -3.346 1.00 0.00 C ATOM 686 CD1 PHE B 25 -8.354 -6.244 -4.703 1.00 0.00 C ATOM 687 CD2 PHE B 25 -9.553 -6.467 -2.605 1.00 0.00 C ATOM 688 CE1 PHE B 25 -9.522 -5.778 -5.322 1.00 0.00 C ATOM 689 CE2 PHE B 25 -10.720 -6.001 -3.223 1.00 0.00 C ATOM 690 CZ PHE B 25 -10.704 -5.656 -4.582 1.00 0.00 C ATOM 0 H PHE B 25 -4.435 -6.401 -1.562 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.853 -6.142 -4.149 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.911 -8.117 -2.983 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.240 -7.098 -1.597 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.442 -6.338 -5.273 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.565 -6.733 -1.558 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.510 -5.513 -6.369 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.632 -5.907 -2.653 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.604 -5.296 -5.058 1.00 0.00 H new ATOM 700 N TYR B 26 -5.859 -3.771 -3.280 1.00 0.00 N ATOM 701 CA TYR B 26 -6.068 -2.375 -2.798 1.00 0.00 C ATOM 702 C TYR B 26 -7.562 -2.037 -2.850 1.00 0.00 C ATOM 703 O TYR B 26 -8.378 -2.850 -3.237 1.00 0.00 O ATOM 704 CB TYR B 26 -5.272 -1.402 -3.682 1.00 0.00 C ATOM 705 CG TYR B 26 -6.013 -1.134 -4.975 1.00 0.00 C ATOM 706 CD1 TYR B 26 -6.813 -2.130 -5.551 1.00 0.00 C ATOM 707 CD2 TYR B 26 -5.897 0.117 -5.597 1.00 0.00 C ATOM 708 CE1 TYR B 26 -7.497 -1.875 -6.747 1.00 0.00 C ATOM 709 CE2 TYR B 26 -6.582 0.372 -6.793 1.00 0.00 C ATOM 710 CZ TYR B 26 -7.382 -0.624 -7.368 1.00 0.00 C ATOM 711 OH TYR B 26 -8.056 -0.374 -8.546 1.00 0.00 O ATOM 0 H TYR B 26 -5.469 -3.853 -4.219 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.719 -2.284 -1.770 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.110 -0.466 -3.148 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.289 -1.820 -3.899 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.902 -3.094 -5.073 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.280 0.885 -5.154 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -8.113 -2.643 -7.191 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.493 1.336 -7.271 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.869 0.541 -8.842 1.00 0.00 H new ATOM 721 N THR B 27 -7.928 -0.845 -2.463 1.00 0.00 N ATOM 722 CA THR B 27 -9.369 -0.464 -2.492 1.00 0.00 C ATOM 723 C THR B 27 -9.585 0.641 -3.526 1.00 0.00 C ATOM 724 O THR B 27 -8.972 1.688 -3.468 1.00 0.00 O ATOM 725 CB THR B 27 -9.792 0.041 -1.110 1.00 0.00 C ATOM 726 OG1 THR B 27 -8.637 0.392 -0.362 1.00 0.00 O ATOM 727 CG2 THR B 27 -10.562 -1.059 -0.378 1.00 0.00 C ATOM 0 H THR B 27 -7.293 -0.120 -2.129 1.00 0.00 H new ATOM 0 HA THR B 27 -9.968 -1.334 -2.760 1.00 0.00 H new ATOM 0 HB THR B 27 -10.432 0.916 -1.222 1.00 0.00 H new ATOM 0 HG1 THR B 27 -8.906 0.717 0.522 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.863 -0.699 0.606 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.448 -1.327 -0.953 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.924 -1.936 -0.264 1.00 0.00 H new