USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 304 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 8 THR OG1 : rot -74:sc= 0.022 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.021 X(o=-0.021,f=0) 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= -0.202 K(o=-0.2,f=-0.77) USER MOD Single : A 18 ASN : amide:sc= -1.42 K(o=-1.4,f=-0.67!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.52! C(o=-1.5!,f=-3.5!) USER MOD Single : B 5 HIS : no HE2:sc= -3.84! C(o=-3.8!,f=-6.6!) USER MOD Single : B 9 SER OG : rot 96:sc= -0.194! USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -0.606 -3.406 11.233 1.00 0.00 N ATOM 11 CA ILE A 2 -0.935 -3.239 9.790 1.00 0.00 C ATOM 12 C ILE A 2 -1.257 -4.605 9.180 1.00 0.00 C ATOM 13 O ILE A 2 -2.266 -4.780 8.526 1.00 0.00 O ATOM 14 CB ILE A 2 0.262 -2.620 9.065 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.003 -2.611 7.559 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.521 -3.439 9.356 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.061 -1.760 6.862 1.00 0.00 C ATOM 0 HA ILE A 2 -1.800 -2.584 9.685 1.00 0.00 H new ATOM 0 HB ILE A 2 0.407 -1.598 9.416 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.016 -3.629 7.169 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.996 -2.210 7.355 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.371 -2.995 8.838 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.712 -3.444 10.429 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.378 -4.462 9.008 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.874 -1.752 5.788 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.020 -0.740 7.245 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.048 -2.181 7.056 1.00 0.00 H new ATOM 29 N VAL A 3 -0.412 -5.577 9.390 1.00 0.00 N ATOM 30 CA VAL A 3 -0.682 -6.929 8.824 1.00 0.00 C ATOM 31 C VAL A 3 -1.611 -7.692 9.769 1.00 0.00 C ATOM 32 O VAL A 3 -2.311 -8.600 9.366 1.00 0.00 O ATOM 33 CB VAL A 3 0.631 -7.700 8.666 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.514 -8.659 7.479 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.780 -6.719 8.414 1.00 0.00 C ATOM 0 H VAL A 3 0.451 -5.494 9.927 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.153 -6.825 7.847 1.00 0.00 H new ATOM 0 HB VAL A 3 0.831 -8.264 9.577 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.447 -9.210 7.363 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.302 -9.360 7.657 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.313 -8.091 6.571 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.713 -7.272 8.302 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.582 -6.153 7.504 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.864 -6.033 9.257 1.00 0.00 H new ATOM 45 N GLU A 4 -1.625 -7.330 11.022 1.00 0.00 N ATOM 46 CA GLU A 4 -2.513 -8.033 11.989 1.00 0.00 C ATOM 47 C GLU A 4 -3.963 -7.623 11.730 1.00 0.00 C ATOM 48 O GLU A 4 -4.826 -8.453 11.523 1.00 0.00 O ATOM 49 CB GLU A 4 -2.122 -7.648 13.418 1.00 0.00 C ATOM 50 CG GLU A 4 -2.865 -8.546 14.408 1.00 0.00 C ATOM 51 CD GLU A 4 -2.901 -7.872 15.782 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.624 -6.899 15.923 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.210 -8.343 16.670 1.00 0.00 O ATOM 0 H GLU A 4 -1.060 -6.578 11.418 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.408 -9.111 11.864 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.045 -7.752 13.553 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.367 -6.602 13.604 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.880 -8.732 14.056 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.370 -9.514 14.479 1.00 0.00 H new ATOM 60 N GLN A 5 -4.238 -6.348 11.735 1.00 0.00 N ATOM 61 CA GLN A 5 -5.631 -5.885 11.483 1.00 0.00 C ATOM 62 C GLN A 5 -6.200 -6.638 10.282 1.00 0.00 C ATOM 63 O GLN A 5 -7.343 -7.052 10.279 1.00 0.00 O ATOM 64 CB GLN A 5 -5.624 -4.384 11.191 1.00 0.00 C ATOM 65 CG GLN A 5 -6.231 -3.631 12.377 1.00 0.00 C ATOM 66 CD GLN A 5 -5.225 -3.594 13.528 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.469 -4.145 14.583 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.094 -2.962 13.370 1.00 0.00 N ATOM 0 H GLN A 5 -3.558 -5.607 11.903 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.247 -6.078 12.361 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.604 -4.042 11.013 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.193 -4.176 10.285 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.497 -2.617 12.080 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.150 -4.120 12.699 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.888 -2.499 12.485 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.416 -2.931 14.132 1.00 0.00 H new ATOM 77 N CYS A 6 -5.411 -6.824 9.260 1.00 0.00 N ATOM 78 CA CYS A 6 -5.905 -7.555 8.060 1.00 0.00 C ATOM 79 C CYS A 6 -5.467 -9.018 8.147 1.00 0.00 C ATOM 80 O CYS A 6 -5.232 -9.542 9.218 1.00 0.00 O ATOM 81 CB CYS A 6 -5.324 -6.917 6.794 1.00 0.00 C ATOM 82 SG CYS A 6 -6.674 -6.510 5.658 1.00 0.00 S ATOM 0 H CYS A 6 -4.445 -6.501 9.204 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.993 -7.501 8.020 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.764 -6.017 7.050 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.624 -7.602 6.315 1.00 0.00 H new ATOM 87 N CYS A 7 -5.358 -9.686 7.031 1.00 0.00 N ATOM 88 CA CYS A 7 -4.939 -11.115 7.059 1.00 0.00 C ATOM 89 C CYS A 7 -5.983 -11.937 7.819 1.00 0.00 C ATOM 90 O CYS A 7 -5.759 -13.081 8.162 1.00 0.00 O ATOM 91 CB CYS A 7 -3.584 -11.233 7.763 1.00 0.00 C ATOM 92 SG CYS A 7 -3.046 -12.963 7.755 1.00 0.00 S ATOM 0 H CYS A 7 -5.541 -9.304 6.103 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.854 -11.491 6.039 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.845 -10.609 7.260 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.662 -10.870 8.788 1.00 0.00 H new ATOM 97 N THR A 8 -7.126 -11.362 8.082 1.00 0.00 N ATOM 98 CA THR A 8 -8.186 -12.106 8.817 1.00 0.00 C ATOM 99 C THR A 8 -9.558 -11.583 8.388 1.00 0.00 C ATOM 100 O THR A 8 -10.444 -12.340 8.047 1.00 0.00 O ATOM 101 CB THR A 8 -8.006 -11.898 10.322 1.00 0.00 C ATOM 102 OG1 THR A 8 -7.938 -10.506 10.599 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.714 -12.575 10.781 1.00 0.00 C ATOM 0 H THR A 8 -7.370 -10.407 7.818 1.00 0.00 H new ATOM 0 HA THR A 8 -8.113 -13.169 8.589 1.00 0.00 H new ATOM 0 HB THR A 8 -8.851 -12.335 10.854 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.066 -10.158 10.317 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.586 -12.426 11.853 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.766 -13.642 10.566 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.867 -12.139 10.251 1.00 0.00 H new ATOM 111 N SER A 9 -9.735 -10.291 8.397 1.00 0.00 N ATOM 112 CA SER A 9 -11.043 -9.712 7.985 1.00 0.00 C ATOM 113 C SER A 9 -10.822 -8.762 6.808 1.00 0.00 C ATOM 114 O SER A 9 -9.722 -8.617 6.314 1.00 0.00 O ATOM 115 CB SER A 9 -11.651 -8.941 9.157 1.00 0.00 C ATOM 116 OG SER A 9 -10.758 -8.992 10.263 1.00 0.00 O ATOM 0 H SER A 9 -9.028 -9.610 8.673 1.00 0.00 H new ATOM 0 HA SER A 9 -11.722 -10.512 7.688 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.835 -7.906 8.870 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.614 -9.372 9.431 1.00 0.00 H new ATOM 0 HG SER A 9 -11.142 -8.498 11.017 1.00 0.00 H new ATOM 122 N ILE A 10 -11.858 -8.109 6.354 1.00 0.00 N ATOM 123 CA ILE A 10 -11.698 -7.167 5.212 1.00 0.00 C ATOM 124 C ILE A 10 -11.309 -5.788 5.747 1.00 0.00 C ATOM 125 O ILE A 10 -12.153 -4.957 6.017 1.00 0.00 O ATOM 126 CB ILE A 10 -13.019 -7.064 4.443 1.00 0.00 C ATOM 127 CG1 ILE A 10 -13.749 -8.408 4.496 1.00 0.00 C ATOM 128 CG2 ILE A 10 -12.733 -6.697 2.985 1.00 0.00 C ATOM 129 CD1 ILE A 10 -12.805 -9.522 4.038 1.00 0.00 C ATOM 0 H ILE A 10 -12.805 -8.188 6.724 1.00 0.00 H new ATOM 0 HA ILE A 10 -10.919 -7.533 4.543 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.643 -6.294 4.897 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -14.096 -8.605 5.510 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -14.632 -8.380 3.857 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.673 -6.624 2.437 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -12.214 -5.739 2.946 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -12.108 -7.467 2.532 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -13.326 -10.479 4.076 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -12.480 -9.326 3.016 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.936 -9.556 4.695 1.00 0.00 H new ATOM 141 N CYS A 11 -10.037 -5.539 5.908 1.00 0.00 N ATOM 142 CA CYS A 11 -9.599 -4.216 6.434 1.00 0.00 C ATOM 143 C CYS A 11 -9.497 -3.213 5.282 1.00 0.00 C ATOM 144 O CYS A 11 -9.894 -3.489 4.167 1.00 0.00 O ATOM 145 CB CYS A 11 -8.233 -4.361 7.120 1.00 0.00 C ATOM 146 SG CYS A 11 -6.922 -4.518 5.878 1.00 0.00 S ATOM 0 H CYS A 11 -9.284 -6.194 5.698 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.328 -3.855 7.160 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.042 -3.495 7.753 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.235 -5.236 7.770 1.00 0.00 H new ATOM 151 N SER A 12 -8.964 -2.052 5.543 1.00 0.00 N ATOM 152 CA SER A 12 -8.831 -1.033 4.467 1.00 0.00 C ATOM 153 C SER A 12 -7.430 -0.421 4.522 1.00 0.00 C ATOM 154 O SER A 12 -6.648 -0.717 5.402 1.00 0.00 O ATOM 155 CB SER A 12 -9.874 0.067 4.674 1.00 0.00 C ATOM 156 OG SER A 12 -9.967 0.373 6.059 1.00 0.00 O ATOM 0 H SER A 12 -8.614 -1.765 6.457 1.00 0.00 H new ATOM 0 HA SER A 12 -8.988 -1.504 3.497 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.596 0.958 4.111 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.843 -0.259 4.296 1.00 0.00 H new ATOM 0 HG SER A 12 -10.633 1.079 6.194 1.00 0.00 H new ATOM 162 N LEU A 13 -7.110 0.432 3.589 1.00 0.00 N ATOM 163 CA LEU A 13 -5.761 1.063 3.593 1.00 0.00 C ATOM 164 C LEU A 13 -5.742 2.215 4.601 1.00 0.00 C ATOM 165 O LEU A 13 -4.770 2.933 4.720 1.00 0.00 O ATOM 166 CB LEU A 13 -5.445 1.599 2.194 1.00 0.00 C ATOM 167 CG LEU A 13 -4.870 0.471 1.335 1.00 0.00 C ATOM 168 CD1 LEU A 13 -5.810 0.192 0.161 1.00 0.00 C ATOM 169 CD2 LEU A 13 -3.496 0.885 0.799 1.00 0.00 C ATOM 0 H LEU A 13 -7.723 0.719 2.826 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.012 0.323 3.874 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.349 1.998 1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.732 2.420 2.260 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.768 -0.429 1.941 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.400 -0.612 -0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.788 -0.104 0.540 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.913 1.092 -0.445 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.087 0.081 0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.598 1.786 0.194 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.824 1.083 1.634 1.00 0.00 H new ATOM 181 N TYR A 14 -6.809 2.395 5.334 1.00 0.00 N ATOM 182 CA TYR A 14 -6.851 3.498 6.335 1.00 0.00 C ATOM 183 C TYR A 14 -5.747 3.288 7.376 1.00 0.00 C ATOM 184 O TYR A 14 -4.848 4.093 7.511 1.00 0.00 O ATOM 185 CB TYR A 14 -8.215 3.501 7.032 1.00 0.00 C ATOM 186 CG TYR A 14 -8.629 4.922 7.319 1.00 0.00 C ATOM 187 CD1 TYR A 14 -8.512 5.903 6.325 1.00 0.00 C ATOM 188 CD2 TYR A 14 -9.134 5.262 8.579 1.00 0.00 C ATOM 189 CE1 TYR A 14 -8.899 7.221 6.592 1.00 0.00 C ATOM 190 CE2 TYR A 14 -9.521 6.580 8.847 1.00 0.00 C ATOM 191 CZ TYR A 14 -9.404 7.561 7.853 1.00 0.00 C ATOM 192 OH TYR A 14 -9.785 8.861 8.117 1.00 0.00 O ATOM 0 H TYR A 14 -7.653 1.825 5.282 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.697 4.452 5.831 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -8.959 3.014 6.401 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.163 2.932 7.960 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.123 5.642 5.352 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -9.225 4.507 9.345 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.808 7.976 5.825 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.910 6.841 9.820 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.114 8.925 9.038 1.00 0.00 H new ATOM 202 N GLN A 15 -5.805 2.211 8.111 1.00 0.00 N ATOM 203 CA GLN A 15 -4.756 1.955 9.139 1.00 0.00 C ATOM 204 C GLN A 15 -3.425 1.670 8.443 1.00 0.00 C ATOM 205 O GLN A 15 -2.377 1.678 9.057 1.00 0.00 O ATOM 206 CB GLN A 15 -5.153 0.747 9.990 1.00 0.00 C ATOM 207 CG GLN A 15 -4.628 0.933 11.415 1.00 0.00 C ATOM 208 CD GLN A 15 -5.732 0.592 12.417 1.00 0.00 C ATOM 209 OE1 GLN A 15 -6.875 0.964 12.231 1.00 0.00 O ATOM 210 NE2 GLN A 15 -5.438 -0.104 13.482 1.00 0.00 N ATOM 0 H GLN A 15 -6.532 1.498 8.045 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.655 2.831 9.780 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.237 0.638 10.002 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.745 -0.166 9.557 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.762 0.292 11.581 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.296 1.961 11.560 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.480 -0.416 13.639 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.167 -0.335 14.157 1.00 0.00 H new ATOM 219 N LEU A 16 -3.461 1.417 7.164 1.00 0.00 N ATOM 220 CA LEU A 16 -2.201 1.127 6.424 1.00 0.00 C ATOM 221 C LEU A 16 -1.643 2.425 5.836 1.00 0.00 C ATOM 222 O LEU A 16 -0.521 2.478 5.371 1.00 0.00 O ATOM 223 CB LEU A 16 -2.496 0.134 5.298 1.00 0.00 C ATOM 224 CG LEU A 16 -1.236 -0.095 4.469 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.912 -1.591 4.441 1.00 0.00 C ATOM 226 CD2 LEU A 16 -1.479 0.409 3.044 1.00 0.00 C ATOM 0 H LEU A 16 -4.310 1.399 6.599 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.466 0.697 7.104 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.845 -0.811 5.716 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.296 0.516 4.663 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.398 0.445 4.909 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.012 -1.757 3.849 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.748 -1.947 5.458 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.745 -2.135 3.996 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.583 0.249 2.444 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.313 -0.136 2.603 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.714 1.473 3.070 1.00 0.00 H new ATOM 238 N GLU A 17 -2.413 3.479 5.859 1.00 0.00 N ATOM 239 CA GLU A 17 -1.919 4.772 5.305 1.00 0.00 C ATOM 240 C GLU A 17 -1.086 5.493 6.369 1.00 0.00 C ATOM 241 O GLU A 17 -0.728 6.644 6.214 1.00 0.00 O ATOM 242 CB GLU A 17 -3.111 5.648 4.912 1.00 0.00 C ATOM 243 CG GLU A 17 -3.554 5.301 3.488 1.00 0.00 C ATOM 244 CD GLU A 17 -4.812 6.098 3.139 1.00 0.00 C ATOM 245 OE1 GLU A 17 -5.692 6.178 3.981 1.00 0.00 O ATOM 246 OE2 GLU A 17 -4.874 6.617 2.037 1.00 0.00 O ATOM 0 H GLU A 17 -3.360 3.501 6.236 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.304 4.581 4.426 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.935 5.493 5.608 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.837 6.701 4.972 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.757 5.531 2.781 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.753 4.232 3.407 1.00 0.00 H new ATOM 253 N ASN A 18 -0.770 4.825 7.445 1.00 0.00 N ATOM 254 CA ASN A 18 0.045 5.466 8.513 1.00 0.00 C ATOM 255 C ASN A 18 1.513 5.093 8.315 1.00 0.00 C ATOM 256 O ASN A 18 2.394 5.616 8.968 1.00 0.00 O ATOM 257 CB ASN A 18 -0.427 4.969 9.882 1.00 0.00 C ATOM 258 CG ASN A 18 0.151 5.863 10.982 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.353 5.964 11.128 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.659 6.519 11.766 1.00 0.00 N ATOM 0 H ASN A 18 -1.043 3.860 7.630 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.069 6.549 8.462 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.516 4.978 9.927 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.110 3.937 10.034 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.283 7.117 12.502 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.668 6.434 11.643 1.00 0.00 H new ATOM 267 N TYR A 19 1.780 4.183 7.420 1.00 0.00 N ATOM 268 CA TYR A 19 3.182 3.761 7.176 1.00 0.00 C ATOM 269 C TYR A 19 3.789 4.615 6.061 1.00 0.00 C ATOM 270 O TYR A 19 4.856 5.176 6.208 1.00 0.00 O ATOM 271 CB TYR A 19 3.191 2.289 6.767 1.00 0.00 C ATOM 272 CG TYR A 19 3.268 1.433 8.007 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.512 1.121 8.569 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.092 0.957 8.602 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.581 0.336 9.725 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.162 0.172 9.757 1.00 0.00 C ATOM 277 CZ TYR A 19 3.406 -0.138 10.320 1.00 0.00 C ATOM 278 OH TYR A 19 3.473 -0.912 11.460 1.00 0.00 O ATOM 0 H TYR A 19 1.081 3.712 6.845 1.00 0.00 H new ATOM 0 HA TYR A 19 3.772 3.893 8.083 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.291 2.051 6.201 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.041 2.085 6.116 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.419 1.487 8.110 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.132 1.196 8.169 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.541 0.096 10.158 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.256 -0.196 10.215 1.00 0.00 H new ATOM 0 HH TYR A 19 2.567 -1.156 11.743 1.00 0.00 H new ATOM 288 N CYS A 20 3.115 4.727 4.949 1.00 0.00 N ATOM 289 CA CYS A 20 3.653 5.552 3.831 1.00 0.00 C ATOM 290 C CYS A 20 3.679 7.021 4.264 1.00 0.00 C ATOM 291 O CYS A 20 2.999 7.415 5.189 1.00 0.00 O ATOM 292 CB CYS A 20 2.757 5.387 2.601 1.00 0.00 C ATOM 293 SG CYS A 20 3.191 6.631 1.358 1.00 0.00 S ATOM 0 H CYS A 20 2.215 4.283 4.767 1.00 0.00 H new ATOM 0 HA CYS A 20 4.664 5.228 3.582 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.875 4.387 2.185 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.710 5.493 2.885 1.00 0.00 H new ATOM 298 N ASN A 21 4.462 7.835 3.607 1.00 0.00 N ATOM 299 CA ASN A 21 4.524 9.274 3.996 1.00 0.00 C ATOM 300 C ASN A 21 3.533 10.076 3.144 1.00 0.00 C ATOM 301 O ASN A 21 2.717 10.775 3.721 1.00 0.00 O ATOM 302 CB ASN A 21 5.968 9.790 3.811 1.00 0.00 C ATOM 303 CG ASN A 21 6.095 10.649 2.546 1.00 0.00 C ATOM 304 OD1 ASN A 21 5.435 11.663 2.418 1.00 0.00 O ATOM 305 ND2 ASN A 21 6.920 10.287 1.604 1.00 0.00 N ATOM 0 H ASN A 21 5.058 7.568 2.823 1.00 0.00 H new ATOM 0 HA ASN A 21 4.248 9.394 5.043 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.262 10.376 4.682 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.653 8.945 3.750 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.012 10.854 0.761 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.474 9.437 1.710 1.00 0.00 H new ATOM 377 N HIS B 5 -8.193 -8.604 1.317 1.00 0.00 N ATOM 378 CA HIS B 5 -7.457 -9.414 2.330 1.00 0.00 C ATOM 379 C HIS B 5 -5.973 -9.446 1.959 1.00 0.00 C ATOM 380 O HIS B 5 -5.601 -9.908 0.899 1.00 0.00 O ATOM 381 CB HIS B 5 -8.015 -10.838 2.348 1.00 0.00 C ATOM 382 CG HIS B 5 -7.154 -11.705 3.226 1.00 0.00 C ATOM 383 ND1 HIS B 5 -5.869 -12.078 2.865 1.00 0.00 N ATOM 384 CD2 HIS B 5 -7.380 -12.277 4.453 1.00 0.00 C ATOM 385 CE1 HIS B 5 -5.376 -12.842 3.856 1.00 0.00 C ATOM 386 NE2 HIS B 5 -6.255 -12.995 4.850 1.00 0.00 N ATOM 0 HA HIS B 5 -7.578 -8.970 3.318 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -9.040 -10.833 2.718 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -8.043 -11.242 1.336 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -5.385 -11.820 2.005 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -8.292 -12.184 5.024 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -4.388 -13.279 3.849 1.00 0.00 H new ATOM 394 N LEU B 6 -5.123 -8.952 2.816 1.00 0.00 N ATOM 395 CA LEU B 6 -3.665 -8.949 2.497 1.00 0.00 C ATOM 396 C LEU B 6 -2.887 -9.607 3.640 1.00 0.00 C ATOM 397 O LEU B 6 -3.009 -9.225 4.787 1.00 0.00 O ATOM 398 CB LEU B 6 -3.166 -7.507 2.303 1.00 0.00 C ATOM 399 CG LEU B 6 -4.343 -6.525 2.316 1.00 0.00 C ATOM 400 CD1 LEU B 6 -3.820 -5.096 2.483 1.00 0.00 C ATOM 401 CD2 LEU B 6 -5.113 -6.632 0.997 1.00 0.00 C ATOM 0 H LEU B 6 -5.372 -8.551 3.720 1.00 0.00 H new ATOM 0 HA LEU B 6 -3.505 -9.508 1.575 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -2.462 -7.250 3.094 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.628 -7.426 1.359 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.005 -6.768 3.147 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -4.659 -4.400 2.492 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.273 -5.016 3.422 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -3.156 -4.853 1.654 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -5.950 -5.934 1.007 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -4.449 -6.391 0.167 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -5.490 -7.648 0.877 1.00 0.00 H new ATOM 413 N CYS B 7 -2.087 -10.593 3.334 1.00 0.00 N ATOM 414 CA CYS B 7 -1.298 -11.281 4.398 1.00 0.00 C ATOM 415 C CYS B 7 0.031 -11.771 3.816 1.00 0.00 C ATOM 416 O CYS B 7 0.303 -12.955 3.781 1.00 0.00 O ATOM 417 CB CYS B 7 -2.093 -12.475 4.928 1.00 0.00 C ATOM 418 SG CYS B 7 -1.434 -12.973 6.538 1.00 0.00 S ATOM 0 H CYS B 7 -1.945 -10.953 2.390 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.101 -10.583 5.212 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.147 -12.212 5.020 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.033 -13.306 4.226 1.00 0.00 H new ATOM 423 N GLY B 8 0.863 -10.873 3.363 1.00 0.00 N ATOM 424 CA GLY B 8 2.173 -11.292 2.786 1.00 0.00 C ATOM 425 C GLY B 8 2.144 -11.111 1.267 1.00 0.00 C ATOM 426 O GLY B 8 1.480 -11.845 0.562 1.00 0.00 O ATOM 0 H GLY B 8 0.693 -9.867 3.367 1.00 0.00 H new ATOM 0 HA2 GLY B 8 2.979 -10.699 3.218 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.375 -12.334 3.035 1.00 0.00 H new ATOM 430 N SER B 9 2.853 -10.132 0.763 1.00 0.00 N ATOM 431 CA SER B 9 2.872 -9.882 -0.710 1.00 0.00 C ATOM 432 C SER B 9 1.650 -9.049 -1.102 1.00 0.00 C ATOM 433 O SER B 9 1.744 -8.121 -1.879 1.00 0.00 O ATOM 434 CB SER B 9 2.859 -11.210 -1.469 1.00 0.00 C ATOM 435 OG SER B 9 3.503 -12.205 -0.684 1.00 0.00 O ATOM 0 H SER B 9 3.424 -9.491 1.314 1.00 0.00 H new ATOM 0 HA SER B 9 3.780 -9.338 -0.969 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.833 -11.508 -1.685 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.368 -11.100 -2.427 1.00 0.00 H new ATOM 0 HG SER B 9 2.830 -12.714 -0.185 1.00 0.00 H new ATOM 441 N GLU B 10 0.504 -9.360 -0.558 1.00 0.00 N ATOM 442 CA GLU B 10 -0.711 -8.562 -0.898 1.00 0.00 C ATOM 443 C GLU B 10 -0.699 -7.275 -0.072 1.00 0.00 C ATOM 444 O GLU B 10 -0.891 -6.196 -0.594 1.00 0.00 O ATOM 445 CB GLU B 10 -2.009 -9.346 -0.619 1.00 0.00 C ATOM 446 CG GLU B 10 -1.703 -10.753 -0.096 1.00 0.00 C ATOM 447 CD GLU B 10 -0.935 -11.538 -1.160 1.00 0.00 C ATOM 448 OE1 GLU B 10 -0.813 -11.034 -2.265 1.00 0.00 O ATOM 449 OE2 GLU B 10 -0.482 -12.628 -0.853 1.00 0.00 O ATOM 0 H GLU B 10 0.356 -10.124 0.101 1.00 0.00 H new ATOM 0 HA GLU B 10 -0.688 -8.336 -1.964 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -2.613 -8.807 0.111 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -2.599 -9.415 -1.533 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -1.116 -10.692 0.820 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -2.630 -11.269 0.153 1.00 0.00 H new ATOM 456 N LEU B 11 -0.456 -7.370 1.210 1.00 0.00 N ATOM 457 CA LEU B 11 -0.417 -6.132 2.035 1.00 0.00 C ATOM 458 C LEU B 11 0.490 -5.123 1.337 1.00 0.00 C ATOM 459 O LEU B 11 0.143 -3.972 1.157 1.00 0.00 O ATOM 460 CB LEU B 11 0.145 -6.433 3.419 1.00 0.00 C ATOM 461 CG LEU B 11 -0.351 -5.359 4.384 1.00 0.00 C ATOM 462 CD1 LEU B 11 -1.529 -5.906 5.182 1.00 0.00 C ATOM 463 CD2 LEU B 11 0.776 -4.948 5.330 1.00 0.00 C ATOM 0 H LEU B 11 -0.285 -8.240 1.714 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.426 -5.736 2.147 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.176 -7.420 3.752 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.235 -6.445 3.392 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.671 -4.483 3.820 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.887 -5.142 5.873 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.333 -6.184 4.500 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.211 -6.784 5.745 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.414 -4.181 6.015 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.108 -5.816 5.899 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.611 -4.553 4.751 1.00 0.00 H new ATOM 475 N VAL B 12 1.655 -5.556 0.933 1.00 0.00 N ATOM 476 CA VAL B 12 2.594 -4.643 0.232 1.00 0.00 C ATOM 477 C VAL B 12 1.869 -4.012 -0.963 1.00 0.00 C ATOM 478 O VAL B 12 1.870 -2.810 -1.137 1.00 0.00 O ATOM 479 CB VAL B 12 3.839 -5.449 -0.206 1.00 0.00 C ATOM 480 CG1 VAL B 12 4.015 -5.448 -1.730 1.00 0.00 C ATOM 481 CG2 VAL B 12 5.081 -4.826 0.434 1.00 0.00 C ATOM 0 H VAL B 12 1.995 -6.509 1.061 1.00 0.00 H new ATOM 0 HA VAL B 12 2.927 -3.839 0.888 1.00 0.00 H new ATOM 0 HB VAL B 12 3.704 -6.481 0.118 1.00 0.00 H new ATOM 0 HG11 VAL B 12 4.901 -6.025 -1.994 1.00 0.00 H new ATOM 0 HG12 VAL B 12 3.138 -5.895 -2.198 1.00 0.00 H new ATOM 0 HG13 VAL B 12 4.131 -4.423 -2.082 1.00 0.00 H new ATOM 0 HG21 VAL B 12 5.966 -5.386 0.132 1.00 0.00 H new ATOM 0 HG22 VAL B 12 5.178 -3.791 0.107 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.985 -4.856 1.519 1.00 0.00 H new ATOM 491 N GLU B 13 1.242 -4.815 -1.779 1.00 0.00 N ATOM 492 CA GLU B 13 0.511 -4.256 -2.947 1.00 0.00 C ATOM 493 C GLU B 13 -0.366 -3.097 -2.472 1.00 0.00 C ATOM 494 O GLU B 13 -0.550 -2.115 -3.164 1.00 0.00 O ATOM 495 CB GLU B 13 -0.373 -5.342 -3.567 1.00 0.00 C ATOM 496 CG GLU B 13 0.498 -6.314 -4.370 1.00 0.00 C ATOM 497 CD GLU B 13 0.517 -5.887 -5.839 1.00 0.00 C ATOM 498 OE1 GLU B 13 -0.504 -5.414 -6.312 1.00 0.00 O ATOM 499 OE2 GLU B 13 1.551 -6.042 -6.467 1.00 0.00 O ATOM 0 H GLU B 13 1.205 -5.830 -1.686 1.00 0.00 H new ATOM 0 HA GLU B 13 1.223 -3.903 -3.693 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.910 -5.879 -2.785 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -1.123 -4.889 -4.215 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.512 -6.326 -3.970 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.108 -7.328 -4.280 1.00 0.00 H new ATOM 506 N ALA B 14 -0.906 -3.203 -1.288 1.00 0.00 N ATOM 507 CA ALA B 14 -1.765 -2.111 -0.754 1.00 0.00 C ATOM 508 C ALA B 14 -0.899 -0.888 -0.453 1.00 0.00 C ATOM 509 O ALA B 14 -1.213 0.216 -0.843 1.00 0.00 O ATOM 510 CB ALA B 14 -2.447 -2.579 0.533 1.00 0.00 C ATOM 0 H ALA B 14 -0.788 -4.003 -0.666 1.00 0.00 H new ATOM 0 HA ALA B 14 -2.523 -1.851 -1.492 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -3.076 -1.779 0.923 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.062 -3.454 0.321 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -1.689 -2.839 1.273 1.00 0.00 H new ATOM 516 N LEU B 15 0.190 -1.077 0.239 1.00 0.00 N ATOM 517 CA LEU B 15 1.078 0.077 0.561 1.00 0.00 C ATOM 518 C LEU B 15 1.686 0.622 -0.732 1.00 0.00 C ATOM 519 O LEU B 15 2.257 1.694 -0.757 1.00 0.00 O ATOM 520 CB LEU B 15 2.195 -0.388 1.499 1.00 0.00 C ATOM 521 CG LEU B 15 1.611 -0.675 2.881 1.00 0.00 C ATOM 522 CD1 LEU B 15 2.447 -1.746 3.582 1.00 0.00 C ATOM 523 CD2 LEU B 15 1.623 0.608 3.715 1.00 0.00 C ATOM 0 H LEU B 15 0.504 -1.980 0.596 1.00 0.00 H new ATOM 0 HA LEU B 15 0.500 0.861 1.049 1.00 0.00 H new ATOM 0 HB2 LEU B 15 2.671 -1.284 1.100 1.00 0.00 H new ATOM 0 HB3 LEU B 15 2.967 0.378 1.570 1.00 0.00 H new ATOM 0 HG LEU B 15 0.587 -1.031 2.773 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.027 -1.948 4.567 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.438 -2.661 2.989 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.473 -1.394 3.690 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.206 0.405 4.702 1.00 0.00 H new ATOM 0 HD22 LEU B 15 2.648 0.964 3.820 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.023 1.371 3.218 1.00 0.00 H new ATOM 535 N GLU B 16 1.566 -0.107 -1.808 1.00 0.00 N ATOM 536 CA GLU B 16 2.137 0.365 -3.100 1.00 0.00 C ATOM 537 C GLU B 16 1.231 1.450 -3.691 1.00 0.00 C ATOM 538 O GLU B 16 1.687 2.506 -4.084 1.00 0.00 O ATOM 539 CB GLU B 16 2.233 -0.812 -4.072 1.00 0.00 C ATOM 540 CG GLU B 16 2.918 -0.356 -5.363 1.00 0.00 C ATOM 541 CD GLU B 16 3.389 -1.578 -6.152 1.00 0.00 C ATOM 542 OE1 GLU B 16 4.469 -2.067 -5.860 1.00 0.00 O ATOM 543 OE2 GLU B 16 2.662 -2.005 -7.033 1.00 0.00 O ATOM 0 H GLU B 16 1.096 -1.011 -1.847 1.00 0.00 H new ATOM 0 HA GLU B 16 3.132 0.778 -2.932 1.00 0.00 H new ATOM 0 HB2 GLU B 16 2.796 -1.627 -3.618 1.00 0.00 H new ATOM 0 HB3 GLU B 16 1.237 -1.197 -4.293 1.00 0.00 H new ATOM 0 HG2 GLU B 16 2.227 0.234 -5.965 1.00 0.00 H new ATOM 0 HG3 GLU B 16 3.766 0.288 -5.129 1.00 0.00 H new ATOM 550 N LEU B 17 -0.050 1.204 -3.752 1.00 0.00 N ATOM 551 CA LEU B 17 -0.980 2.228 -4.310 1.00 0.00 C ATOM 552 C LEU B 17 -1.162 3.348 -3.285 1.00 0.00 C ATOM 553 O LEU B 17 -1.136 4.517 -3.611 1.00 0.00 O ATOM 554 CB LEU B 17 -2.334 1.580 -4.608 1.00 0.00 C ATOM 555 CG LEU B 17 -2.832 2.037 -5.981 1.00 0.00 C ATOM 556 CD1 LEU B 17 -1.804 1.667 -7.051 1.00 0.00 C ATOM 557 CD2 LEU B 17 -4.160 1.345 -6.294 1.00 0.00 C ATOM 0 H LEU B 17 -0.492 0.339 -3.440 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.567 2.638 -5.232 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -2.241 0.494 -4.587 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -3.056 1.853 -3.839 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.973 3.118 -5.973 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.162 1.994 -8.027 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.856 2.157 -6.829 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.661 0.586 -7.060 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -4.517 1.669 -7.272 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -4.015 0.265 -6.300 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -4.895 1.608 -5.534 1.00 0.00 H new ATOM 569 N VAL B 18 -1.341 2.992 -2.043 1.00 0.00 N ATOM 570 CA VAL B 18 -1.519 4.021 -0.982 1.00 0.00 C ATOM 571 C VAL B 18 -0.303 4.958 -0.979 1.00 0.00 C ATOM 572 O VAL B 18 -0.408 6.124 -0.653 1.00 0.00 O ATOM 573 CB VAL B 18 -1.692 3.307 0.378 1.00 0.00 C ATOM 574 CG1 VAL B 18 -0.583 3.691 1.367 1.00 0.00 C ATOM 575 CG2 VAL B 18 -3.040 3.694 0.983 1.00 0.00 C ATOM 0 H VAL B 18 -1.372 2.026 -1.716 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.407 4.624 -1.170 1.00 0.00 H new ATOM 0 HB VAL B 18 -1.639 2.233 0.199 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -0.740 3.169 2.311 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.386 3.411 0.954 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.606 4.767 1.540 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -3.166 3.192 1.942 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.076 4.773 1.130 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.841 3.393 0.308 1.00 0.00 H new ATOM 585 N CYS B 19 0.847 4.459 -1.341 1.00 0.00 N ATOM 586 CA CYS B 19 2.061 5.323 -1.359 1.00 0.00 C ATOM 587 C CYS B 19 2.336 5.780 -2.794 1.00 0.00 C ATOM 588 O CYS B 19 2.123 6.925 -3.143 1.00 0.00 O ATOM 589 CB CYS B 19 3.263 4.532 -0.835 1.00 0.00 C ATOM 590 SG CYS B 19 4.381 5.644 0.056 1.00 0.00 S ATOM 0 H CYS B 19 0.998 3.491 -1.625 1.00 0.00 H new ATOM 0 HA CYS B 19 1.898 6.193 -0.723 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.925 3.733 -0.174 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.789 4.059 -1.664 1.00 0.00 H new ATOM 595 N GLY B 20 2.807 4.897 -3.631 1.00 0.00 N ATOM 596 CA GLY B 20 3.094 5.282 -5.042 1.00 0.00 C ATOM 597 C GLY B 20 4.519 4.862 -5.406 1.00 0.00 C ATOM 598 O GLY B 20 4.760 3.747 -5.826 1.00 0.00 O ATOM 0 H GLY B 20 3.006 3.924 -3.398 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.380 4.804 -5.713 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.978 6.359 -5.167 1.00 0.00 H new ATOM 602 N GLU B 21 5.466 5.745 -5.249 1.00 0.00 N ATOM 603 CA GLU B 21 6.874 5.396 -5.588 1.00 0.00 C ATOM 604 C GLU B 21 7.808 5.933 -4.501 1.00 0.00 C ATOM 605 O GLU B 21 8.978 6.164 -4.734 1.00 0.00 O ATOM 606 CB GLU B 21 7.244 6.023 -6.934 1.00 0.00 C ATOM 607 CG GLU B 21 7.150 7.547 -6.829 1.00 0.00 C ATOM 608 CD GLU B 21 8.309 8.184 -7.597 1.00 0.00 C ATOM 609 OE1 GLU B 21 8.478 7.852 -8.759 1.00 0.00 O ATOM 610 OE2 GLU B 21 9.008 8.993 -7.011 1.00 0.00 O ATOM 0 H GLU B 21 5.326 6.693 -4.901 1.00 0.00 H new ATOM 0 HA GLU B 21 6.975 4.313 -5.651 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.254 5.729 -7.219 1.00 0.00 H new ATOM 0 HB3 GLU B 21 6.574 5.659 -7.713 1.00 0.00 H new ATOM 0 HG2 GLU B 21 6.199 7.892 -7.234 1.00 0.00 H new ATOM 0 HG3 GLU B 21 7.181 7.853 -5.783 1.00 0.00 H new ATOM 617 N ARG B 22 7.302 6.132 -3.315 1.00 0.00 N ATOM 618 CA ARG B 22 8.164 6.653 -2.216 1.00 0.00 C ATOM 619 C ARG B 22 8.445 5.534 -1.212 1.00 0.00 C ATOM 620 O ARG B 22 9.069 5.744 -0.191 1.00 0.00 O ATOM 621 CB ARG B 22 7.446 7.805 -1.508 1.00 0.00 C ATOM 622 CG ARG B 22 6.826 8.739 -2.549 1.00 0.00 C ATOM 623 CD ARG B 22 5.884 9.724 -1.856 1.00 0.00 C ATOM 624 NE ARG B 22 6.554 11.051 -1.735 1.00 0.00 N ATOM 625 CZ ARG B 22 5.852 12.116 -1.451 1.00 0.00 C ATOM 626 NH1 ARG B 22 4.560 12.025 -1.281 1.00 0.00 N ATOM 627 NH2 ARG B 22 6.443 13.274 -1.338 1.00 0.00 N ATOM 0 H ARG B 22 6.330 5.957 -3.059 1.00 0.00 H new ATOM 0 HA ARG B 22 9.106 7.011 -2.632 1.00 0.00 H new ATOM 0 HB2 ARG B 22 6.672 7.414 -0.848 1.00 0.00 H new ATOM 0 HB3 ARG B 22 8.149 8.356 -0.883 1.00 0.00 H new ATOM 0 HG2 ARG B 22 7.609 9.281 -3.079 1.00 0.00 H new ATOM 0 HG3 ARG B 22 6.280 8.159 -3.293 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.960 9.822 -2.425 1.00 0.00 H new ATOM 0 HD3 ARG B 22 5.612 9.351 -0.869 1.00 0.00 H new ATOM 0 HE ARG B 22 7.562 11.127 -1.874 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.096 11.121 -1.370 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.015 12.858 -1.059 1.00 0.00 H new ATOM 0 HH21 ARG B 22 7.452 13.347 -1.471 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.896 14.106 -1.116 1.00 0.00 H new ATOM 641 N GLY B 23 7.990 4.344 -1.491 1.00 0.00 N ATOM 642 CA GLY B 23 8.232 3.216 -0.549 1.00 0.00 C ATOM 643 C GLY B 23 7.644 3.560 0.819 1.00 0.00 C ATOM 644 O GLY B 23 7.379 4.706 1.122 1.00 0.00 O ATOM 0 H GLY B 23 7.462 4.104 -2.330 1.00 0.00 H new ATOM 0 HA2 GLY B 23 7.777 2.303 -0.933 1.00 0.00 H new ATOM 0 HA3 GLY B 23 9.302 3.026 -0.460 1.00 0.00 H new ATOM 648 N PHE B 24 7.439 2.576 1.650 1.00 0.00 N ATOM 649 CA PHE B 24 6.866 2.844 3.000 1.00 0.00 C ATOM 650 C PHE B 24 7.698 2.117 4.058 1.00 0.00 C ATOM 651 O PHE B 24 8.789 1.650 3.787 1.00 0.00 O ATOM 652 CB PHE B 24 5.414 2.354 3.059 1.00 0.00 C ATOM 653 CG PHE B 24 5.188 1.275 2.026 1.00 0.00 C ATOM 654 CD1 PHE B 24 5.429 -0.064 2.351 1.00 0.00 C ATOM 655 CD2 PHE B 24 4.733 1.614 0.746 1.00 0.00 C ATOM 656 CE1 PHE B 24 5.215 -1.065 1.396 1.00 0.00 C ATOM 657 CE2 PHE B 24 4.518 0.614 -0.208 1.00 0.00 C ATOM 658 CZ PHE B 24 4.759 -0.727 0.116 1.00 0.00 C ATOM 0 H PHE B 24 7.644 1.596 1.453 1.00 0.00 H new ATOM 0 HA PHE B 24 6.886 3.917 3.193 1.00 0.00 H new ATOM 0 HB2 PHE B 24 5.192 1.968 4.054 1.00 0.00 H new ATOM 0 HB3 PHE B 24 4.733 3.187 2.881 1.00 0.00 H new ATOM 0 HD1 PHE B 24 5.780 -0.326 3.338 1.00 0.00 H new ATOM 0 HD2 PHE B 24 4.548 2.648 0.495 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.402 -2.099 1.647 1.00 0.00 H new ATOM 0 HE2 PHE B 24 4.166 0.876 -1.195 1.00 0.00 H new ATOM 0 HZ PHE B 24 4.593 -1.499 -0.620 1.00 0.00 H new ATOM 668 N PHE B 25 7.201 2.019 5.260 1.00 0.00 N ATOM 669 CA PHE B 25 7.971 1.327 6.331 1.00 0.00 C ATOM 670 C PHE B 25 7.559 -0.146 6.396 1.00 0.00 C ATOM 671 O PHE B 25 7.258 -0.669 7.450 1.00 0.00 O ATOM 672 CB PHE B 25 7.684 1.996 7.677 1.00 0.00 C ATOM 673 CG PHE B 25 8.864 2.849 8.076 1.00 0.00 C ATOM 674 CD1 PHE B 25 9.052 4.102 7.484 1.00 0.00 C ATOM 675 CD2 PHE B 25 9.768 2.386 9.039 1.00 0.00 C ATOM 676 CE1 PHE B 25 10.147 4.894 7.855 1.00 0.00 C ATOM 677 CE2 PHE B 25 10.863 3.177 9.410 1.00 0.00 C ATOM 678 CZ PHE B 25 11.051 4.431 8.818 1.00 0.00 C ATOM 0 H PHE B 25 6.295 2.388 5.547 1.00 0.00 H new ATOM 0 HA PHE B 25 9.036 1.393 6.109 1.00 0.00 H new ATOM 0 HB2 PHE B 25 6.786 2.609 7.606 1.00 0.00 H new ATOM 0 HB3 PHE B 25 7.494 1.239 8.438 1.00 0.00 H new ATOM 0 HD1 PHE B 25 8.354 4.459 6.741 1.00 0.00 H new ATOM 0 HD2 PHE B 25 9.621 1.419 9.496 1.00 0.00 H new ATOM 0 HE1 PHE B 25 10.293 5.861 7.398 1.00 0.00 H new ATOM 0 HE2 PHE B 25 11.561 2.819 10.152 1.00 0.00 H new ATOM 0 HZ PHE B 25 11.894 5.042 9.104 1.00 0.00 H new ATOM 688 N TYR B 26 7.550 -0.820 5.279 1.00 0.00 N ATOM 689 CA TYR B 26 7.163 -2.261 5.282 1.00 0.00 C ATOM 690 C TYR B 26 7.907 -2.991 4.163 1.00 0.00 C ATOM 691 O TYR B 26 7.486 -4.035 3.705 1.00 0.00 O ATOM 692 CB TYR B 26 5.655 -2.393 5.062 1.00 0.00 C ATOM 693 CG TYR B 26 5.276 -3.854 5.053 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.556 -4.657 6.165 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.645 -4.406 3.932 1.00 0.00 C ATOM 696 CE1 TYR B 26 5.205 -6.012 6.155 1.00 0.00 C ATOM 697 CE2 TYR B 26 4.295 -5.761 3.922 1.00 0.00 C ATOM 698 CZ TYR B 26 4.574 -6.565 5.033 1.00 0.00 C ATOM 699 OH TYR B 26 4.229 -7.900 5.022 1.00 0.00 O ATOM 0 H TYR B 26 7.793 -0.437 4.365 1.00 0.00 H new ATOM 0 HA TYR B 26 7.426 -2.702 6.244 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.114 -1.870 5.851 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.372 -1.927 4.118 1.00 0.00 H new ATOM 0 HD1 TYR B 26 6.043 -4.231 7.030 1.00 0.00 H new ATOM 0 HD2 TYR B 26 4.428 -3.786 3.075 1.00 0.00 H new ATOM 0 HE1 TYR B 26 5.421 -6.632 7.013 1.00 0.00 H new ATOM 0 HE2 TYR B 26 3.809 -6.186 3.056 1.00 0.00 H new ATOM 0 HH TYR B 26 3.799 -8.120 4.169 1.00 0.00 H new