USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 295 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: B 9 SER OG : rot 180:sc= 0.145 USER MOD Set 1.2: B 10 HIS :FLIP no HE2:sc= -5.09! C(o=-7.3!,f=-4.9!) USER MOD Single : A 1 GLY N :NH3+ -161:sc= 0.00746 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.135 K(o=-0.14,f=-1.3) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -62:sc= -0.192! 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= -0.166 K(o=-0.17,f=-1.7!) USER MOD Single : A 18 ASN : amide:sc= -0.326 K(o=-0.33,f=-2.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -3.58! C(o=-5.3!,f=-3.6!) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -7.95! C(o=-11!,f=-7.9!) USER MOD Single : B 16 TYR OH : rot -87:sc= 0.532 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.116 3.011 10.211 1.00 0.00 N ATOM 2 CA GLY A 1 -1.887 4.029 9.146 1.00 0.00 C ATOM 3 C GLY A 1 -3.068 4.026 8.175 1.00 0.00 C ATOM 4 O GLY A 1 -4.189 3.741 8.546 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.507 3.220 11.028 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.113 3.037 10.507 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.889 2.066 9.842 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.771 5.017 9.591 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.963 3.810 8.612 1.00 0.00 H new ATOM 10 N ILE A 2 -2.826 4.341 6.932 1.00 0.00 N ATOM 11 CA ILE A 2 -3.937 4.356 5.938 1.00 0.00 C ATOM 12 C ILE A 2 -4.447 2.932 5.721 1.00 0.00 C ATOM 13 O ILE A 2 -5.613 2.712 5.459 1.00 0.00 O ATOM 14 CB ILE A 2 -3.432 4.926 4.611 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.024 4.394 4.326 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.391 6.453 4.694 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.821 4.276 2.815 1.00 0.00 C ATOM 0 H ILE A 2 -1.908 4.588 6.562 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.749 4.979 6.313 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.104 4.622 3.808 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.277 5.063 4.753 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.888 3.422 4.799 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.031 6.859 3.749 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.393 6.833 4.895 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.720 6.756 5.498 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.819 3.898 2.611 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.560 3.590 2.401 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.939 5.257 2.354 1.00 0.00 H new ATOM 29 N VAL A 3 -3.585 1.960 5.832 1.00 0.00 N ATOM 30 CA VAL A 3 -4.018 0.557 5.637 1.00 0.00 C ATOM 31 C VAL A 3 -4.896 0.138 6.820 1.00 0.00 C ATOM 32 O VAL A 3 -5.918 -0.498 6.656 1.00 0.00 O ATOM 33 CB VAL A 3 -2.766 -0.329 5.538 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.055 -1.731 6.073 1.00 0.00 C ATOM 35 CG2 VAL A 3 -2.333 -0.429 4.074 1.00 0.00 C ATOM 0 H VAL A 3 -2.596 2.082 6.050 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.600 0.451 4.721 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.972 0.119 6.136 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.156 -2.343 5.994 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.360 -1.666 7.118 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.856 -2.185 5.489 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.445 -1.057 3.999 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.138 -0.868 3.486 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.107 0.567 3.693 1.00 0.00 H new ATOM 45 N GLU A 4 -4.504 0.494 8.010 1.00 0.00 N ATOM 46 CA GLU A 4 -5.312 0.122 9.204 1.00 0.00 C ATOM 47 C GLU A 4 -6.645 0.868 9.165 1.00 0.00 C ATOM 48 O GLU A 4 -7.675 0.344 9.540 1.00 0.00 O ATOM 49 CB GLU A 4 -4.550 0.502 10.476 1.00 0.00 C ATOM 50 CG GLU A 4 -5.081 -0.318 11.653 1.00 0.00 C ATOM 51 CD GLU A 4 -3.941 -1.141 12.257 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.655 -2.200 11.725 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.374 -0.697 13.242 1.00 0.00 O ATOM 0 H GLU A 4 -3.658 1.027 8.208 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.495 -0.952 9.200 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.484 0.318 10.343 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.667 1.567 10.678 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.506 0.343 12.408 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.882 -0.977 11.319 1.00 0.00 H new ATOM 60 N GLN A 5 -6.632 2.091 8.714 1.00 0.00 N ATOM 61 CA GLN A 5 -7.896 2.877 8.649 1.00 0.00 C ATOM 62 C GLN A 5 -8.721 2.423 7.444 1.00 0.00 C ATOM 63 O GLN A 5 -9.923 2.266 7.526 1.00 0.00 O ATOM 64 CB GLN A 5 -7.564 4.364 8.509 1.00 0.00 C ATOM 65 CG GLN A 5 -8.635 5.197 9.218 1.00 0.00 C ATOM 66 CD GLN A 5 -7.969 6.345 9.978 1.00 0.00 C ATOM 67 OE1 GLN A 5 -6.885 6.772 9.630 1.00 0.00 O ATOM 68 NE2 GLN A 5 -8.575 6.868 11.008 1.00 0.00 N ATOM 0 H GLN A 5 -5.799 2.581 8.387 1.00 0.00 H new ATOM 0 HA GLN A 5 -8.470 2.716 9.561 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.584 4.570 8.939 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.514 4.638 7.455 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.344 5.592 8.491 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.201 4.570 9.907 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.484 6.510 11.300 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.140 7.635 11.521 1.00 0.00 H new ATOM 77 N CYS A 6 -8.085 2.212 6.326 1.00 0.00 N ATOM 78 CA CYS A 6 -8.835 1.771 5.115 1.00 0.00 C ATOM 79 C CYS A 6 -8.834 0.242 5.034 1.00 0.00 C ATOM 80 O CYS A 6 -9.273 -0.335 4.059 1.00 0.00 O ATOM 81 CB CYS A 6 -8.171 2.348 3.864 1.00 0.00 C ATOM 82 SG CYS A 6 -9.286 3.544 3.086 1.00 0.00 S ATOM 0 H CYS A 6 -7.080 2.325 6.197 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.863 2.128 5.179 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.230 2.831 4.128 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.933 1.548 3.164 1.00 0.00 H new ATOM 87 N CYS A 7 -8.342 -0.420 6.045 1.00 0.00 N ATOM 88 CA CYS A 7 -8.315 -1.911 6.014 1.00 0.00 C ATOM 89 C CYS A 7 -9.704 -2.446 5.663 1.00 0.00 C ATOM 90 O CYS A 7 -9.841 -3.524 5.122 1.00 0.00 O ATOM 91 CB CYS A 7 -7.893 -2.452 7.381 1.00 0.00 C ATOM 92 SG CYS A 7 -7.382 -4.180 7.208 1.00 0.00 S ATOM 0 H CYS A 7 -7.958 0.005 6.889 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.599 -2.237 5.260 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.073 -1.857 7.783 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.720 -2.374 8.087 1.00 0.00 H new ATOM 97 N THR A 8 -10.736 -1.703 5.966 1.00 0.00 N ATOM 98 CA THR A 8 -12.114 -2.176 5.645 1.00 0.00 C ATOM 99 C THR A 8 -12.120 -2.791 4.244 1.00 0.00 C ATOM 100 O THR A 8 -12.796 -3.767 3.984 1.00 0.00 O ATOM 101 CB THR A 8 -13.083 -0.992 5.687 1.00 0.00 C ATOM 102 OG1 THR A 8 -12.479 0.134 5.066 1.00 0.00 O ATOM 103 CG2 THR A 8 -13.418 -0.657 7.141 1.00 0.00 C ATOM 0 H THR A 8 -10.684 -0.791 6.421 1.00 0.00 H new ATOM 0 HA THR A 8 -12.425 -2.923 6.375 1.00 0.00 H new ATOM 0 HB THR A 8 -13.999 -1.252 5.156 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.099 0.893 5.091 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.108 0.186 7.170 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.881 -1.522 7.616 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.504 -0.396 7.674 1.00 0.00 H new ATOM 111 N SER A 9 -11.362 -2.228 3.344 1.00 0.00 N ATOM 112 CA SER A 9 -11.306 -2.773 1.959 1.00 0.00 C ATOM 113 C SER A 9 -10.216 -2.042 1.179 1.00 0.00 C ATOM 114 O SER A 9 -9.228 -1.607 1.739 1.00 0.00 O ATOM 115 CB SER A 9 -12.648 -2.561 1.261 1.00 0.00 C ATOM 116 OG SER A 9 -13.686 -2.509 2.231 1.00 0.00 O ATOM 0 H SER A 9 -10.776 -1.410 3.510 1.00 0.00 H new ATOM 0 HA SER A 9 -11.087 -3.840 2.000 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.628 -1.636 0.685 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.835 -3.371 0.556 1.00 0.00 H new ATOM 0 HG SER A 9 -13.734 -3.365 2.705 1.00 0.00 H new ATOM 122 N ILE A 10 -10.388 -1.894 -0.107 1.00 0.00 N ATOM 123 CA ILE A 10 -9.360 -1.183 -0.920 1.00 0.00 C ATOM 124 C ILE A 10 -9.899 0.193 -1.297 1.00 0.00 C ATOM 125 O ILE A 10 -10.843 0.321 -2.050 1.00 0.00 O ATOM 126 CB ILE A 10 -9.030 -2.008 -2.194 1.00 0.00 C ATOM 127 CG1 ILE A 10 -8.792 -1.094 -3.414 1.00 0.00 C ATOM 128 CG2 ILE A 10 -10.190 -2.954 -2.513 1.00 0.00 C ATOM 129 CD1 ILE A 10 -7.531 -0.247 -3.208 1.00 0.00 C ATOM 0 H ILE A 10 -11.195 -2.234 -0.629 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.443 -1.066 -0.343 1.00 0.00 H new ATOM 0 HB ILE A 10 -8.119 -2.572 -1.994 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.689 -1.699 -4.315 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.654 -0.444 -3.563 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -9.954 -3.531 -3.407 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.347 -3.633 -1.675 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.096 -2.373 -2.684 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.376 0.393 -4.077 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.650 0.372 -2.319 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.669 -0.902 -3.082 1.00 0.00 H new ATOM 141 N CYS A 11 -9.290 1.226 -0.793 1.00 0.00 N ATOM 142 CA CYS A 11 -9.751 2.588 -1.147 1.00 0.00 C ATOM 143 C CYS A 11 -8.786 3.134 -2.189 1.00 0.00 C ATOM 144 O CYS A 11 -7.607 3.265 -1.935 1.00 0.00 O ATOM 145 CB CYS A 11 -9.735 3.489 0.093 1.00 0.00 C ATOM 146 SG CYS A 11 -10.139 2.518 1.568 1.00 0.00 S ATOM 0 H CYS A 11 -8.496 1.184 -0.154 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.770 2.559 -1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.753 3.948 0.207 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.453 4.300 -0.027 1.00 0.00 H new ATOM 151 N SER A 12 -9.278 3.447 -3.354 1.00 0.00 N ATOM 152 CA SER A 12 -8.400 3.978 -4.429 1.00 0.00 C ATOM 153 C SER A 12 -7.030 3.291 -4.388 1.00 0.00 C ATOM 154 O SER A 12 -6.151 3.699 -3.660 1.00 0.00 O ATOM 155 CB SER A 12 -8.216 5.483 -4.235 1.00 0.00 C ATOM 156 OG SER A 12 -8.308 6.134 -5.495 1.00 0.00 O ATOM 0 H SER A 12 -10.262 3.356 -3.609 1.00 0.00 H new ATOM 0 HA SER A 12 -8.866 3.781 -5.395 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.977 5.869 -3.557 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.248 5.687 -3.777 1.00 0.00 H new ATOM 0 HG SER A 12 -8.192 7.100 -5.374 1.00 0.00 H new ATOM 162 N LEU A 13 -6.817 2.278 -5.185 1.00 0.00 N ATOM 163 CA LEU A 13 -5.476 1.631 -5.187 1.00 0.00 C ATOM 164 C LEU A 13 -4.475 2.746 -5.403 1.00 0.00 C ATOM 165 O LEU A 13 -3.362 2.709 -4.928 1.00 0.00 O ATOM 166 CB LEU A 13 -5.383 0.604 -6.322 1.00 0.00 C ATOM 167 CG LEU A 13 -5.375 1.321 -7.676 1.00 0.00 C ATOM 168 CD1 LEU A 13 -4.911 0.351 -8.764 1.00 0.00 C ATOM 169 CD2 LEU A 13 -6.787 1.811 -8.003 1.00 0.00 C ATOM 0 H LEU A 13 -7.502 1.877 -5.825 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.287 1.100 -4.254 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.477 0.008 -6.211 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.226 -0.085 -6.271 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.695 2.172 -7.631 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.905 0.861 -9.727 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.905 -0.000 -8.533 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.591 -0.499 -8.808 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.781 2.321 -8.966 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.466 0.960 -8.047 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.121 2.502 -7.229 1.00 0.00 H new ATOM 181 N TYR A 14 -4.899 3.764 -6.090 1.00 0.00 N ATOM 182 CA TYR A 14 -4.010 4.932 -6.314 1.00 0.00 C ATOM 183 C TYR A 14 -3.686 5.528 -4.948 1.00 0.00 C ATOM 184 O TYR A 14 -2.585 5.972 -4.695 1.00 0.00 O ATOM 185 CB TYR A 14 -4.723 5.972 -7.180 1.00 0.00 C ATOM 186 CG TYR A 14 -3.744 6.557 -8.170 1.00 0.00 C ATOM 187 CD1 TYR A 14 -2.492 7.006 -7.733 1.00 0.00 C ATOM 188 CD2 TYR A 14 -4.088 6.650 -9.524 1.00 0.00 C ATOM 189 CE1 TYR A 14 -1.584 7.549 -8.650 1.00 0.00 C ATOM 190 CE2 TYR A 14 -3.180 7.192 -10.441 1.00 0.00 C ATOM 191 CZ TYR A 14 -1.928 7.642 -10.004 1.00 0.00 C ATOM 192 OH TYR A 14 -1.033 8.176 -10.908 1.00 0.00 O ATOM 0 H TYR A 14 -5.827 3.838 -6.508 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.098 4.628 -6.828 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.559 5.511 -7.707 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.138 6.761 -6.553 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.227 6.934 -6.689 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.054 6.304 -9.861 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.618 7.896 -8.313 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.445 7.263 -11.486 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.428 8.166 -11.805 1.00 0.00 H new ATOM 202 N GLN A 15 -4.636 5.506 -4.049 1.00 0.00 N ATOM 203 CA GLN A 15 -4.372 6.035 -2.684 1.00 0.00 C ATOM 204 C GLN A 15 -3.300 5.153 -2.049 1.00 0.00 C ATOM 205 O GLN A 15 -2.311 5.632 -1.530 1.00 0.00 O ATOM 206 CB GLN A 15 -5.653 5.980 -1.847 1.00 0.00 C ATOM 207 CG GLN A 15 -6.524 7.196 -2.165 1.00 0.00 C ATOM 208 CD GLN A 15 -6.071 8.386 -1.317 1.00 0.00 C ATOM 209 OE1 GLN A 15 -5.044 8.979 -1.582 1.00 0.00 O ATOM 210 NE2 GLN A 15 -6.798 8.762 -0.301 1.00 0.00 N ATOM 0 H GLN A 15 -5.578 5.146 -4.203 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.039 7.072 -2.732 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.200 5.062 -2.061 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.406 5.964 -0.786 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.450 7.442 -3.224 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.571 6.969 -1.963 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.660 8.264 -0.079 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.504 9.554 0.271 1.00 0.00 H new ATOM 219 N LEU A 16 -3.473 3.858 -2.120 1.00 0.00 N ATOM 220 CA LEU A 16 -2.447 2.940 -1.558 1.00 0.00 C ATOM 221 C LEU A 16 -1.189 3.088 -2.407 1.00 0.00 C ATOM 222 O LEU A 16 -0.087 3.162 -1.904 1.00 0.00 O ATOM 223 CB LEU A 16 -2.950 1.496 -1.621 1.00 0.00 C ATOM 224 CG LEU A 16 -2.352 0.697 -0.462 1.00 0.00 C ATOM 225 CD1 LEU A 16 -3.063 1.074 0.838 1.00 0.00 C ATOM 226 CD2 LEU A 16 -2.536 -0.799 -0.728 1.00 0.00 C ATOM 0 H LEU A 16 -4.281 3.401 -2.543 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.240 3.185 -0.516 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.038 1.476 -1.567 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.670 1.043 -2.572 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.290 0.924 -0.374 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.637 0.505 1.664 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.934 2.140 1.027 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.125 0.847 0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.110 -1.370 0.097 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.599 -1.025 -0.816 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.030 -1.069 -1.655 1.00 0.00 H new ATOM 238 N GLU A 17 -1.355 3.161 -3.699 1.00 0.00 N ATOM 239 CA GLU A 17 -0.181 3.340 -4.592 1.00 0.00 C ATOM 240 C GLU A 17 0.476 4.675 -4.245 1.00 0.00 C ATOM 241 O GLU A 17 1.675 4.821 -4.273 1.00 0.00 O ATOM 242 CB GLU A 17 -0.636 3.354 -6.054 1.00 0.00 C ATOM 243 CG GLU A 17 0.227 2.386 -6.867 1.00 0.00 C ATOM 244 CD GLU A 17 1.116 3.178 -7.827 1.00 0.00 C ATOM 245 OE1 GLU A 17 0.607 3.628 -8.840 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.292 3.321 -7.533 1.00 0.00 O ATOM 0 H GLU A 17 -2.256 3.104 -4.174 1.00 0.00 H new ATOM 0 HA GLU A 17 0.525 2.521 -4.456 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.685 3.067 -6.122 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.554 4.361 -6.462 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.842 1.782 -6.200 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.407 1.698 -7.426 1.00 0.00 H new ATOM 253 N ASN A 18 -0.313 5.652 -3.911 1.00 0.00 N ATOM 254 CA ASN A 18 0.253 6.979 -3.544 1.00 0.00 C ATOM 255 C ASN A 18 1.008 6.858 -2.214 1.00 0.00 C ATOM 256 O ASN A 18 1.820 7.695 -1.871 1.00 0.00 O ATOM 257 CB ASN A 18 -0.881 7.996 -3.397 1.00 0.00 C ATOM 258 CG ASN A 18 -1.082 8.732 -4.722 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.180 8.808 -5.532 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.238 9.281 -4.980 1.00 0.00 N ATOM 0 H ASN A 18 -1.331 5.591 -3.876 1.00 0.00 H new ATOM 0 HA ASN A 18 0.938 7.312 -4.324 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.802 7.490 -3.107 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.645 8.708 -2.606 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.383 9.773 -5.861 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.996 9.217 -4.300 1.00 0.00 H new ATOM 267 N TYR A 19 0.739 5.824 -1.457 1.00 0.00 N ATOM 268 CA TYR A 19 1.426 5.649 -0.148 1.00 0.00 C ATOM 269 C TYR A 19 2.931 5.572 -0.368 1.00 0.00 C ATOM 270 O TYR A 19 3.680 6.419 0.075 1.00 0.00 O ATOM 271 CB TYR A 19 0.953 4.346 0.504 1.00 0.00 C ATOM 272 CG TYR A 19 1.806 4.037 1.712 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.450 5.073 2.400 1.00 0.00 C ATOM 274 CD2 TYR A 19 1.946 2.714 2.151 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.232 4.787 3.525 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.730 2.428 3.275 1.00 0.00 C ATOM 277 CZ TYR A 19 3.372 3.464 3.962 1.00 0.00 C ATOM 278 OH TYR A 19 4.144 3.182 5.071 1.00 0.00 O ATOM 0 H TYR A 19 0.069 5.092 -1.694 1.00 0.00 H new ATOM 0 HA TYR A 19 1.191 6.495 0.498 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.092 4.435 0.799 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.013 3.527 -0.213 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.343 6.093 2.062 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.449 1.914 1.622 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.727 5.586 4.056 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.839 1.408 3.612 1.00 0.00 H new ATOM 0 HH TYR A 19 4.135 2.217 5.239 1.00 0.00 H new ATOM 288 N CYS A 20 3.370 4.551 -1.045 1.00 0.00 N ATOM 289 CA CYS A 20 4.832 4.388 -1.297 1.00 0.00 C ATOM 290 C CYS A 20 5.607 4.760 -0.030 1.00 0.00 C ATOM 291 O CYS A 20 5.056 4.813 1.051 1.00 0.00 O ATOM 292 CB CYS A 20 5.260 5.301 -2.448 1.00 0.00 C ATOM 293 SG CYS A 20 4.389 4.837 -3.971 1.00 0.00 S ATOM 0 H CYS A 20 2.779 3.818 -1.437 1.00 0.00 H new ATOM 0 HA CYS A 20 5.043 3.352 -1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.043 6.340 -2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.337 5.228 -2.599 1.00 0.00 H new ATOM 298 N ASN A 21 6.880 5.019 -0.151 1.00 0.00 N ATOM 299 CA ASN A 21 7.677 5.389 1.055 1.00 0.00 C ATOM 300 C ASN A 21 8.090 6.863 0.968 1.00 0.00 C ATOM 301 O ASN A 21 7.745 7.497 -0.016 1.00 0.00 O ATOM 302 CB ASN A 21 8.921 4.491 1.150 1.00 0.00 C ATOM 303 CG ASN A 21 10.069 5.057 0.303 1.00 0.00 C ATOM 304 OD1 ASN A 21 9.801 5.763 -0.763 1.00 0.00 O flip ATOM 305 ND2 ASN A 21 11.225 4.854 0.618 1.00 0.00 N flip ATOM 306 OXT ASN A 21 8.743 7.330 1.886 1.00 0.00 O ATOM 0 H ASN A 21 7.401 4.991 -1.027 1.00 0.00 H new ATOM 0 HA ASN A 21 7.071 5.245 1.949 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.237 4.409 2.190 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.675 3.485 0.811 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.438 4.303 1.450 1.00 0.00 H new ATOM 0 HD22 ASN A 21 11.983 5.234 0.051 1.00 0.00 H new ATOM 383 N HIS B 5 -8.245 -6.759 -1.224 1.00 0.00 N ATOM 384 CA HIS B 5 -7.058 -7.590 -0.823 1.00 0.00 C ATOM 385 C HIS B 5 -7.469 -8.612 0.238 1.00 0.00 C ATOM 386 O HIS B 5 -7.556 -9.795 -0.023 1.00 0.00 O ATOM 387 CB HIS B 5 -5.933 -6.719 -0.229 1.00 0.00 C ATOM 388 CG HIS B 5 -6.273 -5.260 -0.328 1.00 0.00 C ATOM 389 ND1 HIS B 5 -5.675 -4.221 -0.996 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 -7.371 -4.716 0.315 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 -6.390 -3.050 -0.773 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 -7.402 -3.406 0.022 1.00 0.00 N flip ATOM 0 HA HIS B 5 -6.694 -8.087 -1.722 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -5.772 -6.989 0.815 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -4.999 -6.915 -0.756 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -4.834 -4.297 -1.569 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -8.074 -5.248 0.938 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -6.174 -2.065 -1.159 1.00 0.00 H new ATOM 400 N LEU B 6 -7.712 -8.158 1.436 1.00 0.00 N ATOM 401 CA LEU B 6 -8.106 -9.094 2.529 1.00 0.00 C ATOM 402 C LEU B 6 -8.229 -8.322 3.848 1.00 0.00 C ATOM 403 O LEU B 6 -8.944 -8.726 4.741 1.00 0.00 O ATOM 404 CB LEU B 6 -7.036 -10.180 2.673 1.00 0.00 C ATOM 405 CG LEU B 6 -7.681 -11.497 3.113 1.00 0.00 C ATOM 406 CD1 LEU B 6 -8.673 -11.234 4.247 1.00 0.00 C ATOM 407 CD2 LEU B 6 -8.416 -12.124 1.926 1.00 0.00 C ATOM 0 H LEU B 6 -7.655 -7.176 1.707 1.00 0.00 H new ATOM 0 HA LEU B 6 -9.065 -9.552 2.288 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -6.517 -10.319 1.724 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -6.288 -9.870 3.403 1.00 0.00 H new ATOM 0 HG LEU B 6 -6.906 -12.178 3.465 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -9.129 -12.174 4.557 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -8.149 -10.789 5.093 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -9.449 -10.551 3.901 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -8.876 -13.062 2.237 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -9.188 -11.440 1.574 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -7.708 -12.317 1.120 1.00 0.00 H new ATOM 419 N CYS B 7 -7.529 -7.221 3.977 1.00 0.00 N ATOM 420 CA CYS B 7 -7.595 -6.417 5.235 1.00 0.00 C ATOM 421 C CYS B 7 -6.895 -7.172 6.365 1.00 0.00 C ATOM 422 O CYS B 7 -7.418 -8.121 6.914 1.00 0.00 O ATOM 423 CB CYS B 7 -9.054 -6.150 5.613 1.00 0.00 C ATOM 424 SG CYS B 7 -9.121 -5.209 7.161 1.00 0.00 S ATOM 0 H CYS B 7 -6.911 -6.843 3.259 1.00 0.00 H new ATOM 0 HA CYS B 7 -7.093 -5.463 5.074 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -9.550 -5.595 4.817 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -9.589 -7.093 5.726 1.00 0.00 H new ATOM 429 N GLY B 8 -5.709 -6.754 6.706 1.00 0.00 N ATOM 430 CA GLY B 8 -4.951 -7.435 7.793 1.00 0.00 C ATOM 431 C GLY B 8 -3.504 -7.616 7.344 1.00 0.00 C ATOM 432 O GLY B 8 -2.606 -6.939 7.805 1.00 0.00 O ATOM 0 H GLY B 8 -5.228 -5.964 6.276 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.991 -6.845 8.708 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.400 -8.402 8.018 1.00 0.00 H new ATOM 436 N SER B 9 -3.277 -8.519 6.435 1.00 0.00 N ATOM 437 CA SER B 9 -1.894 -8.748 5.933 1.00 0.00 C ATOM 438 C SER B 9 -1.878 -8.543 4.416 1.00 0.00 C ATOM 439 O SER B 9 -0.893 -8.120 3.845 1.00 0.00 O ATOM 440 CB SER B 9 -1.459 -10.177 6.261 1.00 0.00 C ATOM 441 OG SER B 9 -2.111 -11.081 5.379 1.00 0.00 O ATOM 0 H SER B 9 -3.993 -9.112 6.015 1.00 0.00 H new ATOM 0 HA SER B 9 -1.208 -8.048 6.409 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.378 -10.272 6.163 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.708 -10.417 7.295 1.00 0.00 H new ATOM 0 HG SER B 9 -1.833 -11.998 5.586 1.00 0.00 H new ATOM 447 N HIS B 10 -2.968 -8.841 3.763 1.00 0.00 N ATOM 448 CA HIS B 10 -3.033 -8.669 2.288 1.00 0.00 C ATOM 449 C HIS B 10 -3.046 -7.179 1.942 1.00 0.00 C ATOM 450 O HIS B 10 -2.450 -6.751 0.974 1.00 0.00 O ATOM 451 CB HIS B 10 -4.311 -9.318 1.757 1.00 0.00 C ATOM 452 CG HIS B 10 -4.303 -10.790 2.070 1.00 0.00 C ATOM 453 ND1 HIS B 10 -4.109 -11.480 3.241 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 -4.538 -11.751 1.099 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -4.221 -12.847 3.003 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 -4.480 -12.954 1.697 1.00 0.00 N flip ATOM 0 H HIS B 10 -3.821 -9.199 4.193 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.162 -9.141 1.833 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -5.184 -8.846 2.208 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -4.387 -9.166 0.680 1.00 0.00 H new ATOM 0 HD1 HIS B 10 -3.913 -11.056 4.147 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -4.732 -11.567 0.053 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -4.120 -13.648 3.720 1.00 0.00 H new ATOM 464 N LEU B 11 -3.728 -6.384 2.722 1.00 0.00 N ATOM 465 CA LEU B 11 -3.781 -4.925 2.427 1.00 0.00 C ATOM 466 C LEU B 11 -2.360 -4.368 2.366 1.00 0.00 C ATOM 467 O LEU B 11 -2.008 -3.641 1.458 1.00 0.00 O ATOM 468 CB LEU B 11 -4.561 -4.205 3.529 1.00 0.00 C ATOM 469 CG LEU B 11 -5.147 -2.901 2.980 1.00 0.00 C ATOM 470 CD1 LEU B 11 -5.582 -2.013 4.145 1.00 0.00 C ATOM 471 CD2 LEU B 11 -4.090 -2.164 2.154 1.00 0.00 C ATOM 0 H LEU B 11 -4.248 -6.681 3.547 1.00 0.00 H new ATOM 0 HA LEU B 11 -4.278 -4.768 1.470 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -5.361 -4.846 3.900 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.905 -3.993 4.373 1.00 0.00 H new ATOM 0 HG LEU B 11 -6.005 -3.131 2.348 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -6.000 -1.084 3.758 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -6.337 -2.532 4.736 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -4.720 -1.789 4.774 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.513 -1.237 1.766 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.230 -1.935 2.784 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.773 -2.794 1.323 1.00 0.00 H new ATOM 483 N VAL B 12 -1.536 -4.709 3.317 1.00 0.00 N ATOM 484 CA VAL B 12 -0.138 -4.199 3.296 1.00 0.00 C ATOM 485 C VAL B 12 0.594 -4.828 2.116 1.00 0.00 C ATOM 486 O VAL B 12 1.259 -4.153 1.357 1.00 0.00 O ATOM 487 CB VAL B 12 0.568 -4.569 4.602 1.00 0.00 C ATOM 488 CG1 VAL B 12 1.851 -3.749 4.739 1.00 0.00 C ATOM 489 CG2 VAL B 12 -0.357 -4.266 5.783 1.00 0.00 C ATOM 0 H VAL B 12 -1.769 -5.315 4.104 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.140 -3.114 3.194 1.00 0.00 H new ATOM 0 HB VAL B 12 0.814 -5.631 4.594 1.00 0.00 H new ATOM 0 HG11 VAL B 12 2.354 -4.013 5.669 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.510 -3.962 3.897 1.00 0.00 H new ATOM 0 HG13 VAL B 12 1.605 -2.687 4.748 1.00 0.00 H new ATOM 0 HG21 VAL B 12 0.144 -4.529 6.715 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.602 -3.204 5.790 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.273 -4.849 5.687 1.00 0.00 H new ATOM 499 N GLU B 13 0.462 -6.112 1.937 1.00 0.00 N ATOM 500 CA GLU B 13 1.138 -6.756 0.784 1.00 0.00 C ATOM 501 C GLU B 13 0.706 -6.015 -0.478 1.00 0.00 C ATOM 502 O GLU B 13 1.447 -5.898 -1.433 1.00 0.00 O ATOM 503 CB GLU B 13 0.719 -8.225 0.691 1.00 0.00 C ATOM 504 CG GLU B 13 1.145 -8.793 -0.665 1.00 0.00 C ATOM 505 CD GLU B 13 0.617 -10.222 -0.809 1.00 0.00 C ATOM 506 OE1 GLU B 13 -0.560 -10.425 -0.563 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.400 -11.088 -1.163 1.00 0.00 O ATOM 0 H GLU B 13 -0.080 -6.736 2.534 1.00 0.00 H new ATOM 0 HA GLU B 13 2.221 -6.713 0.902 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.178 -8.797 1.497 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.361 -8.315 0.812 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.759 -8.168 -1.470 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.232 -8.785 -0.749 1.00 0.00 H new ATOM 514 N ALA B 14 -0.492 -5.494 -0.473 1.00 0.00 N ATOM 515 CA ALA B 14 -0.982 -4.736 -1.652 1.00 0.00 C ATOM 516 C ALA B 14 -0.201 -3.429 -1.751 1.00 0.00 C ATOM 517 O ALA B 14 0.277 -3.052 -2.802 1.00 0.00 O ATOM 518 CB ALA B 14 -2.471 -4.433 -1.486 1.00 0.00 C ATOM 0 H ALA B 14 -1.152 -5.563 0.302 1.00 0.00 H new ATOM 0 HA ALA B 14 -0.839 -5.325 -2.558 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.828 -3.877 -2.353 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.025 -5.368 -1.401 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.623 -3.838 -0.585 1.00 0.00 H new ATOM 524 N LEU B 15 -0.059 -2.744 -0.651 1.00 0.00 N ATOM 525 CA LEU B 15 0.704 -1.467 -0.660 1.00 0.00 C ATOM 526 C LEU B 15 2.159 -1.782 -0.990 1.00 0.00 C ATOM 527 O LEU B 15 2.827 -1.043 -1.685 1.00 0.00 O ATOM 528 CB LEU B 15 0.585 -0.787 0.721 1.00 0.00 C ATOM 529 CG LEU B 15 1.771 -1.158 1.622 1.00 0.00 C ATOM 530 CD1 LEU B 15 2.984 -0.298 1.255 1.00 0.00 C ATOM 531 CD2 LEU B 15 1.396 -0.907 3.085 1.00 0.00 C ATOM 0 H LEU B 15 -0.440 -3.015 0.256 1.00 0.00 H new ATOM 0 HA LEU B 15 0.305 -0.783 -1.409 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.544 0.295 0.595 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.347 -1.088 1.199 1.00 0.00 H new ATOM 0 HG LEU B 15 2.017 -2.211 1.482 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.825 -0.563 1.896 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.252 -0.473 0.213 1.00 0.00 H new ATOM 0 HD13 LEU B 15 2.739 0.755 1.395 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.237 -1.170 3.726 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.150 0.146 3.222 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.533 -1.518 3.349 1.00 0.00 H new ATOM 543 N TYR B 16 2.648 -2.885 -0.502 1.00 0.00 N ATOM 544 CA TYR B 16 4.052 -3.257 -0.794 1.00 0.00 C ATOM 545 C TYR B 16 4.185 -3.514 -2.292 1.00 0.00 C ATOM 546 O TYR B 16 5.048 -2.976 -2.956 1.00 0.00 O ATOM 547 CB TYR B 16 4.418 -4.527 -0.023 1.00 0.00 C ATOM 548 CG TYR B 16 5.092 -4.152 1.275 1.00 0.00 C ATOM 549 CD1 TYR B 16 4.344 -3.589 2.315 1.00 0.00 C ATOM 550 CD2 TYR B 16 6.466 -4.367 1.438 1.00 0.00 C ATOM 551 CE1 TYR B 16 4.968 -3.242 3.518 1.00 0.00 C ATOM 552 CE2 TYR B 16 7.091 -4.020 2.641 1.00 0.00 C ATOM 553 CZ TYR B 16 6.342 -3.457 3.682 1.00 0.00 C ATOM 554 OH TYR B 16 6.958 -3.115 4.868 1.00 0.00 O ATOM 0 H TYR B 16 2.135 -3.542 0.085 1.00 0.00 H new ATOM 0 HA TYR B 16 4.721 -2.452 -0.491 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.522 -5.115 0.177 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.081 -5.151 -0.622 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.284 -3.422 2.189 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.044 -4.801 0.635 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.390 -2.808 4.320 1.00 0.00 H new ATOM 0 HE2 TYR B 16 8.151 -4.186 2.767 1.00 0.00 H new ATOM 0 HH TYR B 16 7.237 -2.176 4.833 1.00 0.00 H new ATOM 564 N LEU B 17 3.329 -4.337 -2.823 1.00 0.00 N ATOM 565 CA LEU B 17 3.384 -4.645 -4.277 1.00 0.00 C ATOM 566 C LEU B 17 2.952 -3.434 -5.104 1.00 0.00 C ATOM 567 O LEU B 17 3.544 -3.126 -6.119 1.00 0.00 O ATOM 568 CB LEU B 17 2.467 -5.831 -4.585 1.00 0.00 C ATOM 569 CG LEU B 17 3.125 -6.728 -5.634 1.00 0.00 C ATOM 570 CD1 LEU B 17 4.126 -7.663 -4.953 1.00 0.00 C ATOM 571 CD2 LEU B 17 2.051 -7.559 -6.339 1.00 0.00 C ATOM 0 H LEU B 17 2.588 -4.813 -2.309 1.00 0.00 H new ATOM 0 HA LEU B 17 4.412 -4.896 -4.540 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.273 -6.400 -3.676 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.504 -5.474 -4.949 1.00 0.00 H new ATOM 0 HG LEU B 17 3.646 -6.109 -6.365 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.594 -8.302 -5.702 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.891 -7.072 -4.450 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.606 -8.282 -4.222 1.00 0.00 H new ATOM 0 HD21 LEU B 17 2.519 -8.199 -7.087 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.530 -8.177 -5.607 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.337 -6.894 -6.825 1.00 0.00 H new ATOM 583 N VAL B 18 1.916 -2.752 -4.698 1.00 0.00 N ATOM 584 CA VAL B 18 1.458 -1.580 -5.497 1.00 0.00 C ATOM 585 C VAL B 18 2.613 -0.587 -5.635 1.00 0.00 C ATOM 586 O VAL B 18 2.899 -0.105 -6.713 1.00 0.00 O ATOM 587 CB VAL B 18 0.232 -0.926 -4.833 1.00 0.00 C ATOM 588 CG1 VAL B 18 0.659 0.086 -3.769 1.00 0.00 C ATOM 589 CG2 VAL B 18 -0.596 -0.209 -5.901 1.00 0.00 C ATOM 0 H VAL B 18 1.373 -2.952 -3.858 1.00 0.00 H new ATOM 0 HA VAL B 18 1.156 -1.906 -6.492 1.00 0.00 H new ATOM 0 HB VAL B 18 -0.359 -1.707 -4.354 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -0.226 0.533 -3.316 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.244 -0.419 -3.001 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.264 0.866 -4.231 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -1.465 0.256 -5.436 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.013 0.558 -6.380 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.926 -0.929 -6.649 1.00 0.00 H new ATOM 599 N CYS B 19 3.300 -0.297 -4.566 1.00 0.00 N ATOM 600 CA CYS B 19 4.455 0.642 -4.672 1.00 0.00 C ATOM 601 C CYS B 19 5.212 0.689 -3.343 1.00 0.00 C ATOM 602 O CYS B 19 5.846 1.673 -3.016 1.00 0.00 O ATOM 603 CB CYS B 19 3.950 2.045 -5.062 1.00 0.00 C ATOM 604 SG CYS B 19 3.560 3.031 -3.588 1.00 0.00 S ATOM 0 H CYS B 19 3.116 -0.664 -3.632 1.00 0.00 H new ATOM 0 HA CYS B 19 5.138 0.291 -5.445 1.00 0.00 H new ATOM 0 HB2 CYS B 19 4.708 2.556 -5.655 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.063 1.955 -5.688 1.00 0.00 H new ATOM 609 N GLY B 20 5.155 -0.356 -2.569 1.00 0.00 N ATOM 610 CA GLY B 20 5.878 -0.327 -1.266 1.00 0.00 C ATOM 611 C GLY B 20 7.204 -1.082 -1.391 1.00 0.00 C ATOM 612 O GLY B 20 8.250 -0.485 -1.532 1.00 0.00 O ATOM 0 H GLY B 20 4.648 -1.217 -2.775 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.063 0.704 -0.965 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.263 -0.780 -0.488 1.00 0.00 H new ATOM 616 N GLU B 21 7.170 -2.388 -1.339 1.00 0.00 N ATOM 617 CA GLU B 21 8.429 -3.180 -1.450 1.00 0.00 C ATOM 618 C GLU B 21 9.336 -2.573 -2.523 1.00 0.00 C ATOM 619 O GLU B 21 10.536 -2.486 -2.356 1.00 0.00 O ATOM 620 CB GLU B 21 8.089 -4.623 -1.828 1.00 0.00 C ATOM 621 CG GLU B 21 9.277 -5.530 -1.502 1.00 0.00 C ATOM 622 CD GLU B 21 9.591 -6.414 -2.710 1.00 0.00 C ATOM 623 OE1 GLU B 21 9.397 -5.953 -3.823 1.00 0.00 O ATOM 624 OE2 GLU B 21 10.020 -7.537 -2.503 1.00 0.00 O ATOM 0 H GLU B 21 6.321 -2.941 -1.224 1.00 0.00 H new ATOM 0 HA GLU B 21 8.948 -3.163 -0.492 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.205 -4.954 -1.283 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.851 -4.685 -2.890 1.00 0.00 H new ATOM 0 HG2 GLU B 21 10.148 -4.928 -1.243 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.048 -6.149 -0.635 1.00 0.00 H new ATOM 631 N ARG B 22 8.776 -2.157 -3.624 1.00 0.00 N ATOM 632 CA ARG B 22 9.611 -1.563 -4.703 1.00 0.00 C ATOM 633 C ARG B 22 10.268 -0.281 -4.198 1.00 0.00 C ATOM 634 O ARG B 22 11.459 -0.083 -4.340 1.00 0.00 O ATOM 635 CB ARG B 22 8.733 -1.246 -5.915 1.00 0.00 C ATOM 636 CG ARG B 22 8.820 -2.394 -6.923 1.00 0.00 C ATOM 637 CD ARG B 22 9.998 -2.155 -7.869 1.00 0.00 C ATOM 638 NE ARG B 22 11.029 -3.209 -7.657 1.00 0.00 N ATOM 639 CZ ARG B 22 11.830 -3.544 -8.631 1.00 0.00 C ATOM 640 NH1 ARG B 22 11.355 -3.725 -9.833 1.00 0.00 N ATOM 641 NH2 ARG B 22 13.106 -3.697 -8.403 1.00 0.00 N ATOM 0 H ARG B 22 7.777 -2.203 -3.823 1.00 0.00 H new ATOM 0 HA ARG B 22 10.385 -2.274 -4.992 1.00 0.00 H new ATOM 0 HB2 ARG B 22 7.699 -1.102 -5.601 1.00 0.00 H new ATOM 0 HB3 ARG B 22 9.058 -0.315 -6.379 1.00 0.00 H new ATOM 0 HG2 ARG B 22 8.946 -3.342 -6.400 1.00 0.00 H new ATOM 0 HG3 ARG B 22 7.892 -2.464 -7.491 1.00 0.00 H new ATOM 0 HD2 ARG B 22 9.656 -2.170 -8.904 1.00 0.00 H new ATOM 0 HD3 ARG B 22 10.428 -1.170 -7.689 1.00 0.00 H new ATOM 0 HE ARG B 22 11.109 -3.669 -6.750 1.00 0.00 H new ATOM 0 HH11 ARG B 22 10.358 -3.605 -10.011 1.00 0.00 H new ATOM 0 HH12 ARG B 22 11.981 -3.987 -10.595 1.00 0.00 H new ATOM 0 HH21 ARG B 22 13.477 -3.555 -7.464 1.00 0.00 H new ATOM 0 HH22 ARG B 22 13.732 -3.959 -9.164 1.00 0.00 H new ATOM 655 N GLY B 23 9.503 0.591 -3.610 1.00 0.00 N ATOM 656 CA GLY B 23 10.083 1.863 -3.095 1.00 0.00 C ATOM 657 C GLY B 23 9.862 1.950 -1.585 1.00 0.00 C ATOM 658 O GLY B 23 9.461 2.972 -1.067 1.00 0.00 O ATOM 0 H GLY B 23 8.500 0.480 -3.462 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.149 1.907 -3.320 1.00 0.00 H new ATOM 0 HA3 GLY B 23 9.617 2.715 -3.591 1.00 0.00 H new ATOM 662 N PHE B 24 10.117 0.885 -0.874 1.00 0.00 N ATOM 663 CA PHE B 24 9.917 0.913 0.603 1.00 0.00 C ATOM 664 C PHE B 24 11.265 1.119 1.300 1.00 0.00 C ATOM 665 O PHE B 24 11.357 1.099 2.511 1.00 0.00 O ATOM 666 CB PHE B 24 9.301 -0.410 1.067 1.00 0.00 C ATOM 667 CG PHE B 24 7.936 -0.151 1.663 1.00 0.00 C ATOM 668 CD1 PHE B 24 7.099 0.824 1.104 1.00 0.00 C ATOM 669 CD2 PHE B 24 7.508 -0.885 2.776 1.00 0.00 C ATOM 670 CE1 PHE B 24 5.837 1.065 1.660 1.00 0.00 C ATOM 671 CE2 PHE B 24 6.245 -0.643 3.331 1.00 0.00 C ATOM 672 CZ PHE B 24 5.410 0.331 2.773 1.00 0.00 C ATOM 0 H PHE B 24 10.454 -0.001 -1.251 1.00 0.00 H new ATOM 0 HA PHE B 24 9.246 1.733 0.858 1.00 0.00 H new ATOM 0 HB2 PHE B 24 9.217 -1.099 0.226 1.00 0.00 H new ATOM 0 HB3 PHE B 24 9.947 -0.885 1.805 1.00 0.00 H new ATOM 0 HD1 PHE B 24 7.427 1.389 0.244 1.00 0.00 H new ATOM 0 HD2 PHE B 24 8.152 -1.638 3.207 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.193 1.818 1.230 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.916 -1.209 4.190 1.00 0.00 H new ATOM 0 HZ PHE B 24 4.436 0.517 3.201 1.00 0.00 H new