USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 408 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 33 HIS : no HE2:sc= 0.697 K(o=1.6,f=-5.3!) USER MOD Set 1.2: A 49 SER OG : rot 178:sc= 0.951 USER MOD Single : A 4 LYS NZ :NH3+ 145:sc= 0.00435 (180deg=-2.31!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.00227 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -114:sc= 0.457 (180deg=-0.686) USER MOD Single : A 26 THR OG1 : rot -29:sc= 0.192 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -164:sc= -0.643 (180deg=-1.2) USER MOD Single : A 34 GLN : amide:sc= -2.25! C(o=-2.2!,f=-7.6!) USER MOD Single : A 37 CYS SG : rot -19:sc= 0.0757 USER MOD Single : A 47 GLN : amide:sc= -0.138 X(o=-0.14,f=-0.18) USER MOD Single : A 50 ASN : amide:sc= 0.239 K(o=0.24,f=-0.87) USER MOD Single : A 52 LYS NZ :NH3+ -167:sc= -0.0385 (180deg=-0.265) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 2 -5.730 8.012 11.544 1.00 0.00 N ATOM 19 CA GLY A 2 -5.267 6.694 11.166 1.00 0.00 C ATOM 20 C GLY A 2 -3.940 6.757 10.444 1.00 0.00 C ATOM 21 O GLY A 2 -3.175 7.704 10.636 1.00 0.00 O ATOM 0 HA2 GLY A 2 -5.168 6.073 12.056 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.008 6.217 10.525 1.00 0.00 H new ATOM 25 N LEU A 3 -3.664 5.754 9.621 1.00 0.00 N ATOM 26 CA LEU A 3 -2.438 5.725 8.834 1.00 0.00 C ATOM 27 C LEU A 3 -2.387 6.904 7.869 1.00 0.00 C ATOM 28 O LEU A 3 -3.328 7.137 7.107 1.00 0.00 O ATOM 29 CB LEU A 3 -2.320 4.408 8.059 1.00 0.00 C ATOM 30 CG LEU A 3 -2.144 3.154 8.919 1.00 0.00 C ATOM 31 CD1 LEU A 3 -2.149 1.908 8.047 1.00 0.00 C ATOM 32 CD2 LEU A 3 -0.855 3.234 9.726 1.00 0.00 C ATOM 0 H LEU A 3 -4.274 4.948 9.481 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.597 5.801 9.523 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.213 4.285 7.446 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.473 4.482 7.377 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.981 3.094 9.615 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.023 1.025 8.673 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.097 1.842 7.513 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.331 1.963 7.329 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.748 2.334 10.331 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.006 3.319 9.048 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.887 4.107 10.378 1.00 0.00 H new ATOM 43 N LYS A 4 -1.291 7.646 7.925 1.00 0.00 N ATOM 44 CA LYS A 4 -1.082 8.788 7.048 1.00 0.00 C ATOM 45 C LYS A 4 -0.245 8.368 5.848 1.00 0.00 C ATOM 46 O LYS A 4 0.363 7.296 5.852 1.00 0.00 O ATOM 47 CB LYS A 4 -0.367 9.909 7.811 1.00 0.00 C ATOM 48 CG LYS A 4 -1.162 10.442 8.992 1.00 0.00 C ATOM 49 CD LYS A 4 -2.428 11.153 8.542 1.00 0.00 C ATOM 50 CE LYS A 4 -2.190 12.636 8.270 1.00 0.00 C ATOM 51 NZ LYS A 4 -1.299 12.872 7.100 1.00 0.00 N ATOM 0 H LYS A 4 -0.525 7.475 8.576 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.049 9.153 6.702 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.594 9.539 8.168 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.158 10.729 7.124 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.424 9.618 9.656 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.543 11.130 9.567 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.809 10.676 7.639 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.196 11.044 9.308 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.147 13.127 8.097 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.751 13.097 9.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.605 13.729 6.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.320 12.994 7.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.349 12.057 6.456 1.00 0.00 H new ATOM 61 N TRP A 5 -0.196 9.224 4.834 1.00 0.00 N ATOM 62 CA TRP A 5 0.580 8.958 3.622 1.00 0.00 C ATOM 63 C TRP A 5 2.087 9.090 3.864 1.00 0.00 C ATOM 64 O TRP A 5 2.857 9.315 2.931 1.00 0.00 O ATOM 65 CB TRP A 5 0.167 9.912 2.498 1.00 0.00 C ATOM 66 CG TRP A 5 -1.183 9.631 1.909 1.00 0.00 C ATOM 67 CD1 TRP A 5 -2.213 10.513 1.771 1.00 0.00 C ATOM 68 CD2 TRP A 5 -1.646 8.385 1.368 1.00 0.00 C ATOM 69 NE1 TRP A 5 -3.282 9.896 1.170 1.00 0.00 N ATOM 70 CE2 TRP A 5 -2.960 8.591 0.916 1.00 0.00 C ATOM 71 CE3 TRP A 5 -1.076 7.118 1.218 1.00 0.00 C ATOM 72 CZ2 TRP A 5 -3.712 7.580 0.325 1.00 0.00 C ATOM 73 CZ3 TRP A 5 -1.823 6.116 0.631 1.00 0.00 C ATOM 74 CH2 TRP A 5 -3.129 6.352 0.190 1.00 0.00 C ATOM 0 H TRP A 5 -0.688 10.117 4.825 1.00 0.00 H new ATOM 0 HA TRP A 5 0.368 7.929 3.331 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.177 10.932 2.882 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.913 9.863 1.705 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.191 11.545 2.088 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.173 10.340 0.948 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.068 6.926 1.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.721 7.760 -0.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.391 5.133 0.510 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.687 5.548 -0.266 1.00 0.00 H new ATOM 84 N THR A 6 2.501 8.968 5.112 1.00 0.00 N ATOM 85 CA THR A 6 3.908 9.029 5.457 1.00 0.00 C ATOM 86 C THR A 6 4.317 7.771 6.225 1.00 0.00 C ATOM 87 O THR A 6 5.502 7.474 6.379 1.00 0.00 O ATOM 88 CB THR A 6 4.201 10.292 6.288 1.00 0.00 C ATOM 89 OG1 THR A 6 3.609 11.430 5.642 1.00 0.00 O ATOM 90 CG2 THR A 6 5.697 10.518 6.443 1.00 0.00 C ATOM 0 H THR A 6 1.878 8.825 5.907 1.00 0.00 H new ATOM 0 HA THR A 6 4.494 9.080 4.539 1.00 0.00 H new ATOM 0 HB THR A 6 3.774 10.157 7.282 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.791 12.236 6.168 1.00 0.00 H new ATOM 0 HG21 THR A 6 5.870 11.417 7.034 1.00 0.00 H new ATOM 0 HG22 THR A 6 6.144 9.661 6.947 1.00 0.00 H new ATOM 0 HG23 THR A 6 6.151 10.638 5.459 1.00 0.00 H new ATOM 98 N ASP A 7 3.321 7.011 6.669 1.00 0.00 N ATOM 99 CA ASP A 7 3.562 5.778 7.408 1.00 0.00 C ATOM 100 C ASP A 7 3.662 4.605 6.441 1.00 0.00 C ATOM 101 O ASP A 7 3.044 3.559 6.649 1.00 0.00 O ATOM 102 CB ASP A 7 2.427 5.521 8.410 1.00 0.00 C ATOM 103 CG ASP A 7 2.245 6.651 9.402 1.00 0.00 C ATOM 104 OD1 ASP A 7 2.918 6.639 10.450 1.00 0.00 O ATOM 105 OD2 ASP A 7 1.423 7.556 9.141 1.00 0.00 O ATOM 0 H ASP A 7 2.335 7.230 6.529 1.00 0.00 H new ATOM 0 HA ASP A 7 4.499 5.880 7.955 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.495 5.371 7.864 1.00 0.00 H new ATOM 0 HB3 ASP A 7 2.631 4.598 8.953 1.00 0.00 H new ATOM 109 N SER A 8 4.463 4.779 5.397 1.00 0.00 N ATOM 110 CA SER A 8 4.511 3.837 4.286 1.00 0.00 C ATOM 111 C SER A 8 4.906 2.432 4.732 1.00 0.00 C ATOM 112 O SER A 8 4.420 1.448 4.179 1.00 0.00 O ATOM 113 CB SER A 8 5.470 4.349 3.210 1.00 0.00 C ATOM 114 OG SER A 8 6.713 4.732 3.775 1.00 0.00 O ATOM 0 H SER A 8 5.095 5.573 5.297 1.00 0.00 H new ATOM 0 HA SER A 8 3.505 3.766 3.872 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.631 3.572 2.462 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.023 5.200 2.695 1.00 0.00 H new ATOM 0 HG SER A 8 7.309 5.054 3.067 1.00 0.00 H new ATOM 119 N ARG A 9 5.773 2.335 5.734 1.00 0.00 N ATOM 120 CA ARG A 9 6.215 1.035 6.226 1.00 0.00 C ATOM 121 C ARG A 9 5.044 0.254 6.813 1.00 0.00 C ATOM 122 O ARG A 9 4.781 -0.880 6.413 1.00 0.00 O ATOM 123 CB ARG A 9 7.309 1.187 7.283 1.00 0.00 C ATOM 124 CG ARG A 9 7.802 -0.141 7.828 1.00 0.00 C ATOM 125 CD ARG A 9 8.716 0.045 9.027 1.00 0.00 C ATOM 126 NE ARG A 9 9.111 -1.238 9.602 1.00 0.00 N ATOM 127 CZ ARG A 9 8.439 -1.861 10.567 1.00 0.00 C ATOM 128 NH1 ARG A 9 7.368 -1.297 11.112 1.00 0.00 N ATOM 129 NH2 ARG A 9 8.841 -3.048 10.997 1.00 0.00 N ATOM 0 H ARG A 9 6.181 3.134 6.218 1.00 0.00 H new ATOM 0 HA ARG A 9 6.623 0.486 5.378 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.150 1.730 6.851 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.928 1.792 8.106 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.949 -0.756 8.114 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.335 -0.680 7.045 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.605 0.599 8.726 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.208 0.643 9.784 1.00 0.00 H new ATOM 0 HE ARG A 9 9.954 -1.684 9.242 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.055 -0.381 10.791 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.858 -1.780 11.851 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.667 -3.486 10.588 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.325 -3.524 11.737 1.00 0.00 H new ATOM 140 N GLU A 10 4.333 0.875 7.750 1.00 0.00 N ATOM 141 CA GLU A 10 3.198 0.233 8.403 1.00 0.00 C ATOM 142 C GLU A 10 2.075 -0.022 7.404 1.00 0.00 C ATOM 143 O GLU A 10 1.311 -0.978 7.542 1.00 0.00 O ATOM 144 CB GLU A 10 2.704 1.086 9.573 1.00 0.00 C ATOM 145 CG GLU A 10 3.726 1.199 10.692 1.00 0.00 C ATOM 146 CD GLU A 10 3.266 2.070 11.841 1.00 0.00 C ATOM 147 OE1 GLU A 10 2.432 1.610 12.649 1.00 0.00 O ATOM 148 OE2 GLU A 10 3.757 3.212 11.955 1.00 0.00 O ATOM 0 H GLU A 10 4.524 1.823 8.074 1.00 0.00 H new ATOM 0 HA GLU A 10 3.524 -0.730 8.795 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.457 2.084 9.210 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.785 0.654 9.969 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.952 0.202 11.070 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.653 1.604 10.287 1.00 0.00 H new ATOM 153 N ILE A 11 1.993 0.819 6.384 1.00 0.00 N ATOM 154 CA ILE A 11 1.029 0.612 5.315 1.00 0.00 C ATOM 155 C ILE A 11 1.446 -0.587 4.464 1.00 0.00 C ATOM 156 O ILE A 11 0.613 -1.404 4.066 1.00 0.00 O ATOM 157 CB ILE A 11 0.880 1.864 4.424 1.00 0.00 C ATOM 158 CG1 ILE A 11 0.351 3.045 5.245 1.00 0.00 C ATOM 159 CG2 ILE A 11 -0.052 1.576 3.258 1.00 0.00 C ATOM 160 CD1 ILE A 11 0.228 4.330 4.453 1.00 0.00 C ATOM 0 H ILE A 11 2.579 1.647 6.274 1.00 0.00 H new ATOM 0 HA ILE A 11 0.060 0.417 5.775 1.00 0.00 H new ATOM 0 HB ILE A 11 1.862 2.126 4.030 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.626 2.784 5.652 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.015 3.213 6.093 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.147 2.468 2.639 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.355 0.761 2.660 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.033 1.292 3.638 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.152 5.121 5.100 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.207 4.615 4.068 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.459 4.180 3.621 1.00 0.00 H new ATOM 171 N GLY A 12 2.745 -0.696 4.210 1.00 0.00 N ATOM 172 CA GLY A 12 3.277 -1.833 3.482 1.00 0.00 C ATOM 173 C GLY A 12 3.013 -3.137 4.201 1.00 0.00 C ATOM 174 O GLY A 12 2.615 -4.128 3.586 1.00 0.00 O ATOM 0 H GLY A 12 3.444 -0.011 4.498 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.830 -1.869 2.489 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.351 -1.706 3.344 1.00 0.00 H new ATOM 178 N GLU A 13 3.224 -3.128 5.513 1.00 0.00 N ATOM 179 CA GLU A 13 2.951 -4.292 6.341 1.00 0.00 C ATOM 180 C GLU A 13 1.472 -4.643 6.284 1.00 0.00 C ATOM 181 O GLU A 13 1.108 -5.813 6.219 1.00 0.00 O ATOM 182 CB GLU A 13 3.361 -4.038 7.790 1.00 0.00 C ATOM 183 CG GLU A 13 4.829 -3.682 7.960 1.00 0.00 C ATOM 184 CD GLU A 13 5.235 -3.590 9.413 1.00 0.00 C ATOM 185 OE1 GLU A 13 4.821 -2.628 10.095 1.00 0.00 O ATOM 186 OE2 GLU A 13 5.958 -4.494 9.885 1.00 0.00 O ATOM 0 H GLU A 13 3.585 -2.323 6.025 1.00 0.00 H new ATOM 0 HA GLU A 13 3.536 -5.126 5.953 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.752 -3.229 8.193 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.142 -4.927 8.381 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.442 -4.432 7.461 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.028 -2.730 7.469 1.00 0.00 H new ATOM 191 N ALA A 14 0.625 -3.615 6.296 1.00 0.00 N ATOM 192 CA ALA A 14 -0.819 -3.808 6.209 1.00 0.00 C ATOM 193 C ALA A 14 -1.191 -4.537 4.928 1.00 0.00 C ATOM 194 O ALA A 14 -1.954 -5.502 4.948 1.00 0.00 O ATOM 195 CB ALA A 14 -1.544 -2.470 6.272 1.00 0.00 C ATOM 0 H ALA A 14 0.915 -2.640 6.365 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.127 -4.417 7.059 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.619 -2.635 6.206 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.311 -1.974 7.214 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.222 -1.842 5.442 1.00 0.00 H new ATOM 201 N LEU A 15 -0.636 -4.073 3.815 1.00 0.00 N ATOM 202 CA LEU A 15 -0.924 -4.658 2.514 1.00 0.00 C ATOM 203 C LEU A 15 -0.415 -6.093 2.442 1.00 0.00 C ATOM 204 O LEU A 15 -1.123 -6.986 1.979 1.00 0.00 O ATOM 205 CB LEU A 15 -0.302 -3.819 1.394 1.00 0.00 C ATOM 206 CG LEU A 15 -0.779 -2.364 1.313 1.00 0.00 C ATOM 207 CD1 LEU A 15 -0.322 -1.736 0.016 1.00 0.00 C ATOM 208 CD2 LEU A 15 -2.294 -2.284 1.460 1.00 0.00 C ATOM 0 H LEU A 15 0.018 -3.291 3.789 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.006 -4.668 2.381 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.781 -3.821 1.521 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.512 -4.305 0.441 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.336 -1.805 2.137 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.667 -0.703 -0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.767 -1.758 -0.035 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.736 -2.294 -0.824 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.611 -1.243 1.400 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.768 -2.854 0.661 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.588 -2.697 2.425 1.00 0.00 H new ATOM 219 N TYR A 16 0.805 -6.310 2.919 1.00 0.00 N ATOM 220 CA TYR A 16 1.404 -7.640 2.924 1.00 0.00 C ATOM 221 C TYR A 16 0.627 -8.594 3.830 1.00 0.00 C ATOM 222 O TYR A 16 0.433 -9.761 3.496 1.00 0.00 O ATOM 223 CB TYR A 16 2.869 -7.565 3.370 1.00 0.00 C ATOM 224 CG TYR A 16 3.507 -8.919 3.602 1.00 0.00 C ATOM 225 CD1 TYR A 16 3.882 -9.729 2.536 1.00 0.00 C ATOM 226 CD2 TYR A 16 3.719 -9.393 4.890 1.00 0.00 C ATOM 227 CE1 TYR A 16 4.453 -10.970 2.751 1.00 0.00 C ATOM 228 CE2 TYR A 16 4.286 -10.630 5.112 1.00 0.00 C ATOM 229 CZ TYR A 16 4.652 -11.415 4.040 1.00 0.00 C ATOM 230 OH TYR A 16 5.215 -12.650 4.260 1.00 0.00 O ATOM 0 H TYR A 16 1.401 -5.580 3.309 1.00 0.00 H new ATOM 0 HA TYR A 16 1.362 -8.029 1.907 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.442 -7.028 2.614 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.930 -6.983 4.289 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.725 -9.384 1.525 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.434 -8.781 5.733 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.741 -11.587 1.913 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.443 -10.982 6.121 1.00 0.00 H new ATOM 0 HH TYR A 16 5.286 -12.810 5.224 1.00 0.00 H new ATOM 239 N ASP A 17 0.187 -8.094 4.976 1.00 0.00 N ATOM 240 CA ASP A 17 -0.530 -8.917 5.940 1.00 0.00 C ATOM 241 C ASP A 17 -1.939 -9.244 5.456 1.00 0.00 C ATOM 242 O ASP A 17 -2.413 -10.369 5.620 1.00 0.00 O ATOM 243 CB ASP A 17 -0.589 -8.221 7.301 1.00 0.00 C ATOM 244 CG ASP A 17 -1.384 -9.011 8.318 1.00 0.00 C ATOM 245 OD1 ASP A 17 -0.916 -10.091 8.739 1.00 0.00 O ATOM 246 OD2 ASP A 17 -2.481 -8.558 8.700 1.00 0.00 O ATOM 0 H ASP A 17 0.314 -7.123 5.261 1.00 0.00 H new ATOM 0 HA ASP A 17 0.017 -9.854 6.044 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.424 -8.070 7.673 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.035 -7.234 7.182 1.00 0.00 H new ATOM 250 N ALA A 18 -2.599 -8.263 4.855 1.00 0.00 N ATOM 251 CA ALA A 18 -3.958 -8.445 4.360 1.00 0.00 C ATOM 252 C ALA A 18 -3.974 -9.259 3.069 1.00 0.00 C ATOM 253 O ALA A 18 -4.906 -10.025 2.819 1.00 0.00 O ATOM 254 CB ALA A 18 -4.633 -7.098 4.148 1.00 0.00 C ATOM 0 H ALA A 18 -2.215 -7.331 4.698 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.516 -9.001 5.113 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.647 -7.253 3.778 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.670 -6.557 5.094 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.066 -6.518 3.420 1.00 0.00 H new ATOM 260 N TYR A 19 -2.941 -9.093 2.252 1.00 0.00 N ATOM 261 CA TYR A 19 -2.850 -9.799 0.980 1.00 0.00 C ATOM 262 C TYR A 19 -1.472 -10.438 0.813 1.00 0.00 C ATOM 263 O TYR A 19 -0.642 -9.951 0.045 1.00 0.00 O ATOM 264 CB TYR A 19 -3.114 -8.840 -0.182 1.00 0.00 C ATOM 265 CG TYR A 19 -4.421 -8.081 -0.073 1.00 0.00 C ATOM 266 CD1 TYR A 19 -5.628 -8.680 -0.415 1.00 0.00 C ATOM 267 CD2 TYR A 19 -4.445 -6.768 0.380 1.00 0.00 C ATOM 268 CE1 TYR A 19 -6.820 -7.990 -0.307 1.00 0.00 C ATOM 269 CE2 TYR A 19 -5.633 -6.072 0.487 1.00 0.00 C ATOM 270 CZ TYR A 19 -6.818 -6.688 0.144 1.00 0.00 C ATOM 271 OH TYR A 19 -8.008 -6.002 0.264 1.00 0.00 O ATOM 0 H TYR A 19 -2.154 -8.475 2.448 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.606 -10.585 0.976 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.294 -8.124 -0.241 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.111 -9.406 -1.114 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.634 -9.700 -0.770 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.519 -6.283 0.653 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.750 -8.469 -0.575 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.634 -5.050 0.838 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.832 -5.097 0.596 1.00 0.00 H new ATOM 280 N PRO A 20 -1.213 -11.553 1.514 1.00 0.00 N ATOM 281 CA PRO A 20 0.094 -12.206 1.484 1.00 0.00 C ATOM 282 C PRO A 20 0.336 -12.949 0.175 1.00 0.00 C ATOM 283 O PRO A 20 1.479 -13.217 -0.204 1.00 0.00 O ATOM 284 CB PRO A 20 0.056 -13.200 2.648 1.00 0.00 C ATOM 285 CG PRO A 20 -1.301 -13.094 3.275 1.00 0.00 C ATOM 286 CD PRO A 20 -2.169 -12.260 2.373 1.00 0.00 C ATOM 0 HA PRO A 20 0.899 -11.476 1.566 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.238 -14.215 2.294 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.835 -12.971 3.375 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.735 -14.084 3.412 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -1.229 -12.638 4.262 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.848 -12.880 1.788 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -2.784 -11.564 2.943 1.00 0.00 H new ATOM 291 N ASP A 21 -0.748 -13.291 -0.507 1.00 0.00 N ATOM 292 CA ASP A 21 -0.659 -14.018 -1.769 1.00 0.00 C ATOM 293 C ASP A 21 -0.438 -13.069 -2.941 1.00 0.00 C ATOM 294 O ASP A 21 -0.109 -13.499 -4.047 1.00 0.00 O ATOM 295 CB ASP A 21 -1.919 -14.858 -2.008 1.00 0.00 C ATOM 296 CG ASP A 21 -2.082 -15.966 -0.987 1.00 0.00 C ATOM 297 OD1 ASP A 21 -1.545 -17.072 -1.211 1.00 0.00 O ATOM 298 OD2 ASP A 21 -2.739 -15.733 0.050 1.00 0.00 O ATOM 0 H ASP A 21 -1.700 -13.078 -0.209 1.00 0.00 H new ATOM 0 HA ASP A 21 0.200 -14.685 -1.699 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -2.795 -14.210 -1.978 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -1.878 -15.292 -3.007 1.00 0.00 H new ATOM 302 N LEU A 22 -0.603 -11.776 -2.700 1.00 0.00 N ATOM 303 CA LEU A 22 -0.424 -10.785 -3.750 1.00 0.00 C ATOM 304 C LEU A 22 1.015 -10.302 -3.803 1.00 0.00 C ATOM 305 O LEU A 22 1.560 -9.818 -2.812 1.00 0.00 O ATOM 306 CB LEU A 22 -1.374 -9.598 -3.553 1.00 0.00 C ATOM 307 CG LEU A 22 -2.839 -9.877 -3.899 1.00 0.00 C ATOM 308 CD1 LEU A 22 -3.678 -8.621 -3.729 1.00 0.00 C ATOM 309 CD2 LEU A 22 -2.955 -10.402 -5.322 1.00 0.00 C ATOM 0 H LEU A 22 -0.859 -11.391 -1.791 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.662 -11.264 -4.700 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.317 -9.275 -2.513 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.024 -8.766 -4.165 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.216 -10.637 -3.214 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.716 -8.840 -3.980 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.618 -8.281 -2.695 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.302 -7.840 -4.390 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.002 -10.596 -5.554 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.561 -9.660 -6.017 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.385 -11.326 -5.416 1.00 0.00 H new ATOM 320 N ASP A 23 1.634 -10.464 -4.962 1.00 0.00 N ATOM 321 CA ASP A 23 3.001 -10.008 -5.170 1.00 0.00 C ATOM 322 C ASP A 23 2.990 -8.586 -5.726 1.00 0.00 C ATOM 323 O ASP A 23 2.389 -8.326 -6.769 1.00 0.00 O ATOM 324 CB ASP A 23 3.735 -10.949 -6.132 1.00 0.00 C ATOM 325 CG ASP A 23 5.230 -10.695 -6.176 1.00 0.00 C ATOM 326 OD1 ASP A 23 5.639 -9.544 -6.407 1.00 0.00 O ATOM 327 OD2 ASP A 23 6.010 -11.658 -5.995 1.00 0.00 O ATOM 0 H ASP A 23 1.210 -10.909 -5.776 1.00 0.00 H new ATOM 0 HA ASP A 23 3.527 -10.013 -4.215 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.555 -11.981 -5.831 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.321 -10.832 -7.134 1.00 0.00 H new ATOM 331 N PRO A 24 3.660 -7.650 -5.035 1.00 0.00 N ATOM 332 CA PRO A 24 3.663 -6.220 -5.389 1.00 0.00 C ATOM 333 C PRO A 24 4.228 -5.929 -6.781 1.00 0.00 C ATOM 334 O PRO A 24 4.064 -4.829 -7.300 1.00 0.00 O ATOM 335 CB PRO A 24 4.555 -5.582 -4.319 1.00 0.00 C ATOM 336 CG PRO A 24 5.357 -6.707 -3.765 1.00 0.00 C ATOM 337 CD PRO A 24 4.477 -7.914 -3.844 1.00 0.00 C ATOM 0 HA PRO A 24 2.646 -5.830 -5.420 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.197 -4.813 -4.748 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.959 -5.103 -3.543 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.273 -6.853 -4.337 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.653 -6.506 -2.735 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.058 -8.831 -3.948 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.863 -8.025 -2.950 1.00 0.00 H new ATOM 342 N LYS A 25 4.892 -6.910 -7.380 1.00 0.00 N ATOM 343 CA LYS A 25 5.439 -6.742 -8.722 1.00 0.00 C ATOM 344 C LYS A 25 4.314 -6.635 -9.748 1.00 0.00 C ATOM 345 O LYS A 25 4.403 -5.859 -10.700 1.00 0.00 O ATOM 346 CB LYS A 25 6.365 -7.906 -9.073 1.00 0.00 C ATOM 347 CG LYS A 25 7.528 -8.073 -8.110 1.00 0.00 C ATOM 348 CD LYS A 25 8.231 -9.401 -8.325 1.00 0.00 C ATOM 349 CE LYS A 25 9.141 -9.758 -7.161 1.00 0.00 C ATOM 350 NZ LYS A 25 8.399 -9.830 -5.873 1.00 0.00 N ATOM 0 H LYS A 25 5.064 -7.824 -6.962 1.00 0.00 H new ATOM 0 HA LYS A 25 6.018 -5.819 -8.743 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.784 -8.828 -9.091 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.757 -7.757 -10.079 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.237 -7.257 -8.247 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.166 -8.012 -7.084 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.488 -10.187 -8.459 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.817 -9.357 -9.243 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.620 -10.717 -7.357 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.935 -9.015 -7.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.725 -9.070 -5.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.381 -9.718 -6.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.572 -10.752 -5.423 1.00 0.00 H new ATOM 360 N THR A 26 3.254 -7.413 -9.551 1.00 0.00 N ATOM 361 CA THR A 26 2.108 -7.371 -10.448 1.00 0.00 C ATOM 362 C THR A 26 1.075 -6.359 -9.949 1.00 0.00 C ATOM 363 O THR A 26 0.182 -5.944 -10.692 1.00 0.00 O ATOM 364 CB THR A 26 1.452 -8.762 -10.612 1.00 0.00 C ATOM 365 OG1 THR A 26 0.391 -8.698 -11.575 1.00 0.00 O ATOM 366 CG2 THR A 26 0.910 -9.280 -9.286 1.00 0.00 C ATOM 0 H THR A 26 3.166 -8.077 -8.781 1.00 0.00 H new ATOM 0 HA THR A 26 2.473 -7.059 -11.426 1.00 0.00 H new ATOM 0 HB THR A 26 2.220 -9.453 -10.961 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.006 -7.797 -11.578 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.456 -10.259 -9.436 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.726 -9.365 -8.568 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.160 -8.587 -8.904 1.00 0.00 H new ATOM 374 N VAL A 27 1.202 -5.961 -8.688 1.00 0.00 N ATOM 375 CA VAL A 27 0.308 -4.970 -8.106 1.00 0.00 C ATOM 376 C VAL A 27 0.681 -3.576 -8.589 1.00 0.00 C ATOM 377 O VAL A 27 1.715 -3.029 -8.212 1.00 0.00 O ATOM 378 CB VAL A 27 0.333 -5.001 -6.563 1.00 0.00 C ATOM 379 CG1 VAL A 27 -0.562 -3.913 -5.982 1.00 0.00 C ATOM 380 CG2 VAL A 27 -0.091 -6.368 -6.053 1.00 0.00 C ATOM 0 H VAL A 27 1.917 -6.311 -8.050 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.702 -5.219 -8.432 1.00 0.00 H new ATOM 0 HB VAL A 27 1.355 -4.809 -6.236 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.527 -3.956 -4.893 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.213 -2.937 -6.318 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.587 -4.067 -6.318 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.068 -6.373 -4.963 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.102 -6.586 -6.396 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.593 -7.127 -6.434 1.00 0.00 H new ATOM 390 N ARG A 28 -0.170 -3.008 -9.423 1.00 0.00 N ATOM 391 CA ARG A 28 0.097 -1.707 -10.006 1.00 0.00 C ATOM 392 C ARG A 28 -0.401 -0.599 -9.090 1.00 0.00 C ATOM 393 O ARG A 28 -1.121 -0.869 -8.125 1.00 0.00 O ATOM 394 CB ARG A 28 -0.559 -1.608 -11.379 1.00 0.00 C ATOM 395 CG ARG A 28 -0.044 -2.650 -12.359 1.00 0.00 C ATOM 396 CD ARG A 28 -0.899 -2.718 -13.606 1.00 0.00 C ATOM 397 NE ARG A 28 -0.968 -1.439 -14.303 1.00 0.00 N ATOM 398 CZ ARG A 28 -2.057 -0.988 -14.922 1.00 0.00 C ATOM 399 NH1 ARG A 28 -3.189 -1.681 -14.880 1.00 0.00 N ATOM 400 NH2 ARG A 28 -2.016 0.159 -15.582 1.00 0.00 N ATOM 0 H ARG A 28 -1.053 -3.428 -9.712 1.00 0.00 H new ATOM 0 HA ARG A 28 1.174 -1.588 -10.125 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.638 -1.722 -11.269 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.383 -0.613 -11.789 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.984 -2.413 -12.635 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.027 -3.627 -11.876 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.495 -3.474 -14.279 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.906 -3.036 -13.336 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.132 -0.855 -14.317 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.228 -2.564 -14.371 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.020 -1.330 -15.356 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.150 0.697 -15.616 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.850 0.505 -16.056 1.00 0.00 H new ATOM 411 N PHE A 29 -0.022 0.639 -9.381 1.00 0.00 N ATOM 412 CA PHE A 29 -0.397 1.770 -8.537 1.00 0.00 C ATOM 413 C PHE A 29 -1.910 1.855 -8.368 1.00 0.00 C ATOM 414 O PHE A 29 -2.408 2.030 -7.255 1.00 0.00 O ATOM 415 CB PHE A 29 0.144 3.079 -9.117 1.00 0.00 C ATOM 416 CG PHE A 29 1.644 3.167 -9.096 1.00 0.00 C ATOM 417 CD1 PHE A 29 2.317 3.369 -7.902 1.00 0.00 C ATOM 418 CD2 PHE A 29 2.381 3.040 -10.263 1.00 0.00 C ATOM 419 CE1 PHE A 29 3.695 3.444 -7.871 1.00 0.00 C ATOM 420 CE2 PHE A 29 3.762 3.113 -10.237 1.00 0.00 C ATOM 421 CZ PHE A 29 4.419 3.317 -9.038 1.00 0.00 C ATOM 0 H PHE A 29 0.544 0.887 -10.193 1.00 0.00 H new ATOM 0 HA PHE A 29 0.047 1.612 -7.554 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.204 3.184 -10.145 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.269 3.916 -8.554 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.757 3.469 -6.984 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.872 2.882 -11.202 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.206 3.602 -6.933 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.326 3.011 -11.152 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.497 3.377 -9.015 1.00 0.00 H new ATOM 430 N THR A 30 -2.633 1.707 -9.472 1.00 0.00 N ATOM 431 CA THR A 30 -4.089 1.760 -9.455 1.00 0.00 C ATOM 432 C THR A 30 -4.671 0.660 -8.564 1.00 0.00 C ATOM 433 O THR A 30 -5.640 0.883 -7.837 1.00 0.00 O ATOM 434 CB THR A 30 -4.659 1.625 -10.882 1.00 0.00 C ATOM 435 OG1 THR A 30 -4.016 2.567 -11.753 1.00 0.00 O ATOM 436 CG2 THR A 30 -6.162 1.871 -10.898 1.00 0.00 C ATOM 0 H THR A 30 -2.231 1.548 -10.396 1.00 0.00 H new ATOM 0 HA THR A 30 -4.376 2.729 -9.047 1.00 0.00 H new ATOM 0 HB THR A 30 -4.469 0.609 -11.227 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.380 2.477 -12.658 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.537 1.769 -11.917 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.657 1.143 -10.255 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.370 2.877 -10.534 1.00 0.00 H new ATOM 444 N ASP A 31 -4.058 -0.521 -8.608 1.00 0.00 N ATOM 445 CA ASP A 31 -4.519 -1.655 -7.812 1.00 0.00 C ATOM 446 C ASP A 31 -4.248 -1.419 -6.335 1.00 0.00 C ATOM 447 O ASP A 31 -5.137 -1.570 -5.498 1.00 0.00 O ATOM 448 CB ASP A 31 -3.836 -2.953 -8.255 1.00 0.00 C ATOM 449 CG ASP A 31 -4.230 -3.375 -9.652 1.00 0.00 C ATOM 450 OD1 ASP A 31 -5.357 -3.879 -9.827 1.00 0.00 O ATOM 451 OD2 ASP A 31 -3.416 -3.204 -10.585 1.00 0.00 O ATOM 0 H ASP A 31 -3.241 -0.717 -9.186 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.593 -1.752 -7.969 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.755 -2.822 -8.211 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.090 -3.749 -7.555 1.00 0.00 H new ATOM 455 N MET A 32 -3.015 -1.029 -6.029 1.00 0.00 N ATOM 456 CA MET A 32 -2.604 -0.787 -4.653 1.00 0.00 C ATOM 457 C MET A 32 -3.448 0.325 -4.041 1.00 0.00 C ATOM 458 O MET A 32 -3.923 0.206 -2.912 1.00 0.00 O ATOM 459 CB MET A 32 -1.113 -0.424 -4.601 1.00 0.00 C ATOM 460 CG MET A 32 -0.491 -0.570 -3.219 1.00 0.00 C ATOM 461 SD MET A 32 -0.987 0.728 -2.069 1.00 0.00 S ATOM 462 CE MET A 32 0.085 2.061 -2.578 1.00 0.00 C ATOM 0 H MET A 32 -2.281 -0.874 -6.720 1.00 0.00 H new ATOM 0 HA MET A 32 -2.758 -1.697 -4.073 1.00 0.00 H new ATOM 0 HB2 MET A 32 -0.570 -1.058 -5.302 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.987 0.605 -4.938 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.769 -1.539 -2.804 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.595 -0.565 -3.315 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.108 2.826 -1.802 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.092 1.677 -2.739 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.290 2.496 -3.504 1.00 0.00 H new ATOM 470 N HIS A 33 -3.662 1.385 -4.820 1.00 0.00 N ATOM 471 CA HIS A 33 -4.437 2.542 -4.371 1.00 0.00 C ATOM 472 C HIS A 33 -5.823 2.126 -3.892 1.00 0.00 C ATOM 473 O HIS A 33 -6.369 2.724 -2.969 1.00 0.00 O ATOM 474 CB HIS A 33 -4.574 3.561 -5.506 1.00 0.00 C ATOM 475 CG HIS A 33 -5.238 4.844 -5.095 1.00 0.00 C ATOM 476 ND1 HIS A 33 -6.602 5.055 -5.157 1.00 0.00 N ATOM 477 CD2 HIS A 33 -4.709 5.989 -4.613 1.00 0.00 C ATOM 478 CE1 HIS A 33 -6.875 6.275 -4.730 1.00 0.00 C ATOM 479 NE2 HIS A 33 -5.743 6.862 -4.394 1.00 0.00 N ATOM 0 H HIS A 33 -3.306 1.466 -5.773 1.00 0.00 H new ATOM 0 HA HIS A 33 -3.903 2.995 -3.536 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.583 3.786 -5.900 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.146 3.111 -6.318 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -7.290 4.376 -5.481 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.662 6.182 -4.433 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.859 6.717 -4.667 1.00 0.00 H new ATOM 487 N GLN A 34 -6.379 1.102 -4.520 1.00 0.00 N ATOM 488 CA GLN A 34 -7.712 0.636 -4.187 1.00 0.00 C ATOM 489 C GLN A 34 -7.712 -0.065 -2.839 1.00 0.00 C ATOM 490 O GLN A 34 -8.491 0.270 -1.949 1.00 0.00 O ATOM 491 CB GLN A 34 -8.224 -0.319 -5.266 1.00 0.00 C ATOM 492 CG GLN A 34 -9.677 -0.743 -5.085 1.00 0.00 C ATOM 493 CD GLN A 34 -10.655 0.423 -5.106 1.00 0.00 C ATOM 494 OE1 GLN A 34 -10.339 1.539 -4.688 1.00 0.00 O ATOM 495 NE2 GLN A 34 -11.853 0.175 -5.600 1.00 0.00 N ATOM 0 H GLN A 34 -5.924 0.577 -5.266 1.00 0.00 H new ATOM 0 HA GLN A 34 -8.373 1.501 -4.133 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -8.115 0.158 -6.240 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.596 -1.210 -5.275 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -9.944 -1.445 -5.875 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -9.777 -1.274 -4.139 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -12.082 -0.760 -5.937 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -12.550 0.918 -5.644 1.00 0.00 H new ATOM 502 N TRP A 35 -6.814 -1.024 -2.692 1.00 0.00 N ATOM 503 CA TRP A 35 -6.763 -1.843 -1.489 1.00 0.00 C ATOM 504 C TRP A 35 -6.277 -1.038 -0.289 1.00 0.00 C ATOM 505 O TRP A 35 -6.708 -1.276 0.837 1.00 0.00 O ATOM 506 CB TRP A 35 -5.876 -3.066 -1.720 1.00 0.00 C ATOM 507 CG TRP A 35 -6.299 -3.863 -2.915 1.00 0.00 C ATOM 508 CD1 TRP A 35 -7.580 -4.128 -3.305 1.00 0.00 C ATOM 509 CD2 TRP A 35 -5.448 -4.503 -3.869 1.00 0.00 C ATOM 510 NE1 TRP A 35 -7.578 -4.877 -4.454 1.00 0.00 N ATOM 511 CE2 TRP A 35 -6.282 -5.127 -4.819 1.00 0.00 C ATOM 512 CE3 TRP A 35 -4.065 -4.604 -4.017 1.00 0.00 C ATOM 513 CZ2 TRP A 35 -5.773 -5.843 -5.899 1.00 0.00 C ATOM 514 CZ3 TRP A 35 -3.562 -5.316 -5.087 1.00 0.00 C ATOM 515 CH2 TRP A 35 -4.413 -5.927 -6.017 1.00 0.00 C ATOM 0 H TRP A 35 -6.108 -1.256 -3.391 1.00 0.00 H new ATOM 0 HA TRP A 35 -7.775 -2.183 -1.266 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -4.843 -2.743 -1.850 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -5.902 -3.702 -0.835 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -8.466 -3.796 -2.785 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -8.407 -5.196 -4.955 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -3.400 -4.134 -3.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -6.428 -6.315 -6.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.493 -5.404 -5.210 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -3.987 -6.475 -6.844 1.00 0.00 H new ATOM 525 N ILE A 36 -5.389 -0.081 -0.533 1.00 0.00 N ATOM 526 CA ILE A 36 -4.904 0.803 0.521 1.00 0.00 C ATOM 527 C ILE A 36 -6.016 1.776 0.938 1.00 0.00 C ATOM 528 O ILE A 36 -6.117 2.171 2.098 1.00 0.00 O ATOM 529 CB ILE A 36 -3.611 1.558 0.073 1.00 0.00 C ATOM 530 CG1 ILE A 36 -2.761 1.984 1.280 1.00 0.00 C ATOM 531 CG2 ILE A 36 -3.933 2.769 -0.794 1.00 0.00 C ATOM 532 CD1 ILE A 36 -3.286 3.182 2.047 1.00 0.00 C ATOM 0 H ILE A 36 -4.989 0.103 -1.453 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.634 0.202 1.389 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.032 0.856 -0.527 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.682 1.140 1.965 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -1.752 2.208 0.933 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.007 3.266 -1.084 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.466 2.445 -1.688 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.556 3.464 -0.231 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.617 3.403 2.879 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.337 4.045 1.383 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.282 2.960 2.431 1.00 0.00 H new ATOM 543 N CYS A 37 -6.882 2.120 -0.009 1.00 0.00 N ATOM 544 CA CYS A 37 -8.033 2.965 0.278 1.00 0.00 C ATOM 545 C CYS A 37 -9.070 2.176 1.071 1.00 0.00 C ATOM 546 O CYS A 37 -9.868 2.741 1.824 1.00 0.00 O ATOM 547 CB CYS A 37 -8.641 3.482 -1.031 1.00 0.00 C ATOM 548 SG CYS A 37 -10.146 4.464 -0.830 1.00 0.00 S ATOM 0 H CYS A 37 -6.808 1.826 -0.983 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.712 3.819 0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.896 4.086 -1.548 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.863 2.630 -1.674 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.665 4.229 0.338 1.00 0.00 H new ATOM 553 N ASP A 38 -9.028 0.860 0.915 1.00 0.00 N ATOM 554 CA ASP A 38 -9.968 -0.031 1.580 1.00 0.00 C ATOM 555 C ASP A 38 -9.417 -0.518 2.913 1.00 0.00 C ATOM 556 O ASP A 38 -9.845 -1.548 3.437 1.00 0.00 O ATOM 557 CB ASP A 38 -10.289 -1.227 0.681 1.00 0.00 C ATOM 558 CG ASP A 38 -11.719 -1.213 0.183 1.00 0.00 C ATOM 559 OD1 ASP A 38 -12.000 -0.526 -0.821 1.00 0.00 O ATOM 560 OD2 ASP A 38 -12.566 -1.903 0.786 1.00 0.00 O ATOM 0 H ASP A 38 -8.345 0.382 0.327 1.00 0.00 H new ATOM 0 HA ASP A 38 -10.882 0.530 1.773 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.611 -1.228 -0.172 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.109 -2.150 1.232 1.00 0.00 H new ATOM 564 N LEU A 39 -8.451 0.209 3.453 1.00 0.00 N ATOM 565 CA LEU A 39 -7.912 -0.106 4.766 1.00 0.00 C ATOM 566 C LEU A 39 -8.694 0.640 5.836 1.00 0.00 C ATOM 567 O LEU A 39 -8.943 1.838 5.711 1.00 0.00 O ATOM 568 CB LEU A 39 -6.429 0.267 4.862 1.00 0.00 C ATOM 569 CG LEU A 39 -5.508 -0.397 3.836 1.00 0.00 C ATOM 570 CD1 LEU A 39 -4.060 -0.021 4.100 1.00 0.00 C ATOM 571 CD2 LEU A 39 -5.677 -1.906 3.860 1.00 0.00 C ATOM 0 H LEU A 39 -8.025 1.019 3.003 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.006 -1.181 4.921 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.338 1.348 4.758 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.073 0.012 5.860 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.785 -0.037 2.845 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.419 -0.502 3.361 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.946 1.061 4.030 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.774 -0.352 5.099 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.013 -2.358 3.123 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.429 -2.284 4.852 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.710 -2.160 3.622 1.00 0.00 H new ATOM 582 N GLU A 40 -9.074 -0.073 6.886 1.00 0.00 N ATOM 583 CA GLU A 40 -9.838 0.517 7.974 1.00 0.00 C ATOM 584 C GLU A 40 -8.906 1.287 8.903 1.00 0.00 C ATOM 585 O GLU A 40 -9.314 2.239 9.570 1.00 0.00 O ATOM 586 CB GLU A 40 -10.585 -0.574 8.750 1.00 0.00 C ATOM 587 CG GLU A 40 -11.530 -0.038 9.812 1.00 0.00 C ATOM 588 CD GLU A 40 -12.653 0.798 9.233 1.00 0.00 C ATOM 589 OE1 GLU A 40 -13.701 0.221 8.878 1.00 0.00 O ATOM 590 OE2 GLU A 40 -12.498 2.033 9.133 1.00 0.00 O ATOM 0 H GLU A 40 -8.865 -1.064 7.007 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.571 1.208 7.559 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -11.153 -1.182 8.046 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.857 -1.232 9.224 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.955 -0.873 10.368 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -10.965 0.564 10.524 1.00 0.00 H new ATOM 595 N ASP A 41 -7.647 0.868 8.932 1.00 0.00 N ATOM 596 CA ASP A 41 -6.634 1.547 9.730 1.00 0.00 C ATOM 597 C ASP A 41 -6.108 2.769 8.996 1.00 0.00 C ATOM 598 O ASP A 41 -5.504 3.659 9.598 1.00 0.00 O ATOM 599 CB ASP A 41 -5.482 0.601 10.064 1.00 0.00 C ATOM 600 CG ASP A 41 -5.865 -0.444 11.091 1.00 0.00 C ATOM 601 OD1 ASP A 41 -5.874 -0.119 12.297 1.00 0.00 O ATOM 602 OD2 ASP A 41 -6.154 -1.595 10.700 1.00 0.00 O ATOM 0 H ASP A 41 -7.303 0.061 8.412 1.00 0.00 H new ATOM 0 HA ASP A 41 -7.099 1.869 10.662 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -5.149 0.104 9.153 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.638 1.180 10.438 1.00 0.00 H new ATOM 606 N PHE A 42 -6.332 2.810 7.691 1.00 0.00 N ATOM 607 CA PHE A 42 -5.966 3.971 6.902 1.00 0.00 C ATOM 608 C PHE A 42 -7.001 5.073 7.079 1.00 0.00 C ATOM 609 O PHE A 42 -8.206 4.815 7.042 1.00 0.00 O ATOM 610 CB PHE A 42 -5.832 3.608 5.421 1.00 0.00 C ATOM 611 CG PHE A 42 -5.746 4.810 4.524 1.00 0.00 C ATOM 612 CD1 PHE A 42 -4.608 5.600 4.508 1.00 0.00 C ATOM 613 CD2 PHE A 42 -6.815 5.165 3.715 1.00 0.00 C ATOM 614 CE1 PHE A 42 -4.537 6.717 3.702 1.00 0.00 C ATOM 615 CE2 PHE A 42 -6.750 6.284 2.910 1.00 0.00 C ATOM 616 CZ PHE A 42 -5.609 7.060 2.904 1.00 0.00 C ATOM 0 H PHE A 42 -6.764 2.054 7.160 1.00 0.00 H new ATOM 0 HA PHE A 42 -4.999 4.330 7.254 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.942 2.995 5.283 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -6.687 3.001 5.123 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.767 5.338 5.133 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -7.709 4.559 3.715 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.643 7.323 3.696 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -7.590 6.552 2.286 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.555 7.936 2.275 1.00 0.00 H new ATOM 625 N ASP A 43 -6.525 6.295 7.272 1.00 0.00 N ATOM 626 CA ASP A 43 -7.404 7.448 7.400 1.00 0.00 C ATOM 627 C ASP A 43 -6.601 8.733 7.256 1.00 0.00 C ATOM 628 O ASP A 43 -6.187 9.337 8.247 1.00 0.00 O ATOM 629 CB ASP A 43 -8.142 7.430 8.746 1.00 0.00 C ATOM 630 CG ASP A 43 -9.153 8.554 8.871 1.00 0.00 C ATOM 631 OD1 ASP A 43 -10.205 8.491 8.202 1.00 0.00 O ATOM 632 OD2 ASP A 43 -8.904 9.508 9.636 1.00 0.00 O ATOM 0 H ASP A 43 -5.531 6.514 7.344 1.00 0.00 H new ATOM 0 HA ASP A 43 -8.149 7.402 6.605 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -8.651 6.473 8.865 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.416 7.507 9.555 1.00 0.00 H new ATOM 636 N ASP A 44 -6.362 9.137 6.017 1.00 0.00 N ATOM 637 CA ASP A 44 -5.619 10.360 5.750 1.00 0.00 C ATOM 638 C ASP A 44 -6.308 11.178 4.665 1.00 0.00 C ATOM 639 O ASP A 44 -7.167 12.002 4.964 1.00 0.00 O ATOM 640 CB ASP A 44 -4.163 10.050 5.365 1.00 0.00 C ATOM 641 CG ASP A 44 -3.287 11.291 5.202 1.00 0.00 C ATOM 642 OD1 ASP A 44 -3.819 12.411 5.059 1.00 0.00 O ATOM 643 OD2 ASP A 44 -2.046 11.150 5.241 1.00 0.00 O ATOM 0 H ASP A 44 -6.671 8.638 5.183 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.601 10.953 6.665 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -3.725 9.406 6.128 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.156 9.488 4.431 1.00 0.00 H new ATOM 647 N ASP A 45 -5.953 10.944 3.407 1.00 0.00 N ATOM 648 CA ASP A 45 -6.496 11.755 2.328 1.00 0.00 C ATOM 649 C ASP A 45 -6.676 10.942 1.053 1.00 0.00 C ATOM 650 O ASP A 45 -5.703 10.646 0.364 1.00 0.00 O ATOM 651 CB ASP A 45 -5.575 12.939 2.049 1.00 0.00 C ATOM 652 CG ASP A 45 -6.349 14.189 1.712 1.00 0.00 C ATOM 653 OD1 ASP A 45 -6.833 14.309 0.571 1.00 0.00 O ATOM 654 OD2 ASP A 45 -6.488 15.053 2.603 1.00 0.00 O ATOM 0 H ASP A 45 -5.304 10.214 3.114 1.00 0.00 H new ATOM 0 HA ASP A 45 -7.475 12.114 2.645 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.948 13.125 2.921 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -4.907 12.692 1.224 1.00 0.00 H new ATOM 658 N PRO A 46 -7.918 10.576 0.717 1.00 0.00 N ATOM 659 CA PRO A 46 -8.211 9.841 -0.518 1.00 0.00 C ATOM 660 C PRO A 46 -8.155 10.739 -1.754 1.00 0.00 C ATOM 661 O PRO A 46 -8.278 10.267 -2.887 1.00 0.00 O ATOM 662 CB PRO A 46 -9.635 9.330 -0.288 1.00 0.00 C ATOM 663 CG PRO A 46 -10.251 10.325 0.635 1.00 0.00 C ATOM 664 CD PRO A 46 -9.137 10.837 1.509 1.00 0.00 C ATOM 0 HA PRO A 46 -7.485 9.051 -0.710 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -10.188 9.264 -1.225 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.631 8.332 0.151 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -10.713 11.139 0.077 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -11.036 9.865 1.235 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.254 11.899 1.725 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -9.110 10.318 2.467 1.00 0.00 H new ATOM 669 N GLN A 47 -7.954 12.033 -1.524 1.00 0.00 N ATOM 670 CA GLN A 47 -7.948 13.012 -2.603 1.00 0.00 C ATOM 671 C GLN A 47 -6.539 13.205 -3.167 1.00 0.00 C ATOM 672 O GLN A 47 -6.374 13.547 -4.340 1.00 0.00 O ATOM 673 CB GLN A 47 -8.503 14.350 -2.101 1.00 0.00 C ATOM 674 CG GLN A 47 -8.724 15.380 -3.197 1.00 0.00 C ATOM 675 CD GLN A 47 -9.692 14.891 -4.254 1.00 0.00 C ATOM 676 OE1 GLN A 47 -10.900 15.094 -4.149 1.00 0.00 O ATOM 677 NE2 GLN A 47 -9.166 14.247 -5.278 1.00 0.00 N ATOM 0 H GLN A 47 -7.793 12.428 -0.597 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.584 12.637 -3.405 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.449 14.170 -1.590 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.815 14.762 -1.363 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.105 16.301 -2.756 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -7.769 15.621 -3.665 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.158 14.101 -5.325 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.768 13.895 -6.023 1.00 0.00 H new ATOM 684 N ALA A 48 -5.526 12.994 -2.332 1.00 0.00 N ATOM 685 CA ALA A 48 -4.144 13.165 -2.763 1.00 0.00 C ATOM 686 C ALA A 48 -3.572 11.856 -3.303 1.00 0.00 C ATOM 687 O ALA A 48 -3.873 11.464 -4.430 1.00 0.00 O ATOM 688 CB ALA A 48 -3.285 13.697 -1.624 1.00 0.00 C ATOM 0 H ALA A 48 -5.635 12.706 -1.360 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.133 13.897 -3.571 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.258 13.817 -1.968 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.673 14.661 -1.296 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.309 12.994 -0.791 1.00 0.00 H new ATOM 694 N SER A 49 -2.777 11.175 -2.471 1.00 0.00 N ATOM 695 CA SER A 49 -2.133 9.906 -2.833 1.00 0.00 C ATOM 696 C SER A 49 -1.486 9.965 -4.220 1.00 0.00 C ATOM 697 O SER A 49 -1.862 9.223 -5.128 1.00 0.00 O ATOM 698 CB SER A 49 -3.133 8.744 -2.744 1.00 0.00 C ATOM 699 OG SER A 49 -4.343 9.030 -3.431 1.00 0.00 O ATOM 0 H SER A 49 -2.561 11.488 -1.525 1.00 0.00 H new ATOM 0 HA SER A 49 -1.334 9.731 -2.113 1.00 0.00 H new ATOM 0 HB2 SER A 49 -2.682 7.845 -3.163 1.00 0.00 H new ATOM 0 HB3 SER A 49 -3.352 8.533 -1.697 1.00 0.00 H new ATOM 0 HG SER A 49 -4.939 8.254 -3.380 1.00 0.00 H new ATOM 704 N ASN A 50 -0.514 10.854 -4.374 1.00 0.00 N ATOM 705 CA ASN A 50 0.195 10.994 -5.640 1.00 0.00 C ATOM 706 C ASN A 50 1.182 9.844 -5.841 1.00 0.00 C ATOM 707 O ASN A 50 1.436 9.071 -4.913 1.00 0.00 O ATOM 708 CB ASN A 50 0.910 12.352 -5.714 1.00 0.00 C ATOM 709 CG ASN A 50 1.933 12.551 -4.611 1.00 0.00 C ATOM 710 OD1 ASN A 50 1.585 12.931 -3.496 1.00 0.00 O ATOM 711 ND2 ASN A 50 3.202 12.345 -4.922 1.00 0.00 N ATOM 0 H ASN A 50 -0.198 11.488 -3.640 1.00 0.00 H new ATOM 0 HA ASN A 50 -0.537 10.952 -6.447 1.00 0.00 H new ATOM 0 HB2 ASN A 50 1.406 12.442 -6.681 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.168 13.149 -5.661 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.930 12.502 -4.225 1.00 0.00 H new ATOM 0 HD22 ASN A 50 3.453 12.029 -5.859 1.00 0.00 H new ATOM 717 N GLU A 51 1.729 9.738 -7.047 1.00 0.00 N ATOM 718 CA GLU A 51 2.572 8.602 -7.436 1.00 0.00 C ATOM 719 C GLU A 51 3.719 8.335 -6.455 1.00 0.00 C ATOM 720 O GLU A 51 3.935 7.191 -6.058 1.00 0.00 O ATOM 721 CB GLU A 51 3.111 8.798 -8.862 1.00 0.00 C ATOM 722 CG GLU A 51 3.184 10.252 -9.319 1.00 0.00 C ATOM 723 CD GLU A 51 4.183 11.080 -8.539 1.00 0.00 C ATOM 724 OE1 GLU A 51 3.812 11.620 -7.475 1.00 0.00 O ATOM 725 OE2 GLU A 51 5.343 11.193 -8.977 1.00 0.00 O ATOM 0 H GLU A 51 1.604 10.432 -7.784 1.00 0.00 H new ATOM 0 HA GLU A 51 1.935 7.718 -7.409 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.108 8.361 -8.923 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.478 8.244 -9.555 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.448 10.280 -10.376 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.197 10.704 -9.225 1.00 0.00 H new ATOM 730 N LYS A 52 4.436 9.383 -6.057 1.00 0.00 N ATOM 731 CA LYS A 52 5.572 9.247 -5.153 1.00 0.00 C ATOM 732 C LYS A 52 5.161 8.579 -3.845 1.00 0.00 C ATOM 733 O LYS A 52 5.888 7.734 -3.314 1.00 0.00 O ATOM 734 CB LYS A 52 6.188 10.620 -4.883 1.00 0.00 C ATOM 735 CG LYS A 52 7.309 10.590 -3.861 1.00 0.00 C ATOM 736 CD LYS A 52 7.963 11.950 -3.693 1.00 0.00 C ATOM 737 CE LYS A 52 8.623 12.419 -4.980 1.00 0.00 C ATOM 738 NZ LYS A 52 9.667 11.467 -5.450 1.00 0.00 N ATOM 0 H LYS A 52 4.247 10.342 -6.350 1.00 0.00 H new ATOM 0 HA LYS A 52 6.316 8.609 -5.630 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.571 11.028 -5.818 1.00 0.00 H new ATOM 0 HB3 LYS A 52 5.408 11.297 -4.535 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.915 10.256 -2.901 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.060 9.862 -4.168 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.214 12.678 -3.382 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.708 11.900 -2.899 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.865 12.537 -5.754 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.072 13.400 -4.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.239 11.918 -6.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.280 11.203 -4.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 9.212 10.614 -5.834 1.00 0.00 H new ATOM 748 N ILE A 53 3.993 8.950 -3.340 1.00 0.00 N ATOM 749 CA ILE A 53 3.460 8.363 -2.120 1.00 0.00 C ATOM 750 C ILE A 53 3.187 6.876 -2.322 1.00 0.00 C ATOM 751 O ILE A 53 3.610 6.034 -1.526 1.00 0.00 O ATOM 752 CB ILE A 53 2.152 9.063 -1.685 1.00 0.00 C ATOM 753 CG1 ILE A 53 2.406 10.540 -1.371 1.00 0.00 C ATOM 754 CG2 ILE A 53 1.543 8.359 -0.484 1.00 0.00 C ATOM 755 CD1 ILE A 53 3.304 10.766 -0.174 1.00 0.00 C ATOM 0 H ILE A 53 3.393 9.660 -3.760 1.00 0.00 H new ATOM 0 HA ILE A 53 4.207 8.498 -1.338 1.00 0.00 H new ATOM 0 HB ILE A 53 1.444 9.007 -2.512 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.854 11.015 -2.244 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.450 11.034 -1.194 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.623 8.866 -0.193 1.00 0.00 H new ATOM 0 HG22 ILE A 53 1.320 7.324 -0.743 1.00 0.00 H new ATOM 0 HG23 ILE A 53 2.248 8.381 0.347 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.436 11.836 -0.015 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.849 10.322 0.711 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.274 10.303 -0.354 1.00 0.00 H new ATOM 766 N LEU A 54 2.495 6.566 -3.408 1.00 0.00 N ATOM 767 CA LEU A 54 2.136 5.194 -3.734 1.00 0.00 C ATOM 768 C LEU A 54 3.387 4.353 -3.972 1.00 0.00 C ATOM 769 O LEU A 54 3.442 3.181 -3.595 1.00 0.00 O ATOM 770 CB LEU A 54 1.245 5.174 -4.977 1.00 0.00 C ATOM 771 CG LEU A 54 -0.018 6.033 -4.881 1.00 0.00 C ATOM 772 CD1 LEU A 54 -0.736 6.077 -6.224 1.00 0.00 C ATOM 773 CD2 LEU A 54 -0.939 5.501 -3.793 1.00 0.00 C ATOM 0 H LEU A 54 2.168 7.255 -4.085 1.00 0.00 H new ATOM 0 HA LEU A 54 1.590 4.766 -2.893 1.00 0.00 H new ATOM 0 HB2 LEU A 54 1.832 5.511 -5.832 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.951 4.144 -5.179 1.00 0.00 H new ATOM 0 HG LEU A 54 0.272 7.050 -4.617 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -1.632 6.692 -6.138 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.074 6.504 -6.977 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.017 5.066 -6.520 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.833 6.122 -3.737 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -1.224 4.475 -4.027 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.421 5.524 -2.834 1.00 0.00 H new ATOM 784 N GLU A 55 4.386 4.970 -4.590 1.00 0.00 N ATOM 785 CA GLU A 55 5.661 4.322 -4.857 1.00 0.00 C ATOM 786 C GLU A 55 6.315 3.862 -3.555 1.00 0.00 C ATOM 787 O GLU A 55 6.738 2.716 -3.439 1.00 0.00 O ATOM 788 CB GLU A 55 6.584 5.288 -5.605 1.00 0.00 C ATOM 789 CG GLU A 55 7.953 4.712 -5.921 1.00 0.00 C ATOM 790 CD GLU A 55 8.843 5.702 -6.640 1.00 0.00 C ATOM 791 OE1 GLU A 55 9.359 6.632 -5.984 1.00 0.00 O ATOM 792 OE2 GLU A 55 9.024 5.565 -7.866 1.00 0.00 O ATOM 0 H GLU A 55 4.334 5.934 -4.920 1.00 0.00 H new ATOM 0 HA GLU A 55 5.486 3.443 -5.477 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.103 5.587 -6.536 1.00 0.00 H new ATOM 0 HB3 GLU A 55 6.710 6.191 -5.007 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.435 4.400 -4.995 1.00 0.00 H new ATOM 0 HG3 GLU A 55 7.836 3.820 -6.536 1.00 0.00 H new ATOM 797 N ALA A 56 6.363 4.757 -2.572 1.00 0.00 N ATOM 798 CA ALA A 56 6.986 4.460 -1.285 1.00 0.00 C ATOM 799 C ALA A 56 6.312 3.269 -0.605 1.00 0.00 C ATOM 800 O ALA A 56 6.969 2.458 0.052 1.00 0.00 O ATOM 801 CB ALA A 56 6.935 5.684 -0.380 1.00 0.00 C ATOM 0 H ALA A 56 5.976 5.698 -2.643 1.00 0.00 H new ATOM 0 HA ALA A 56 8.028 4.197 -1.468 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.403 5.449 0.576 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.469 6.508 -0.852 1.00 0.00 H new ATOM 0 HB3 ALA A 56 5.897 5.972 -0.215 1.00 0.00 H new ATOM 807 N ILE A 57 5.003 3.165 -0.776 1.00 0.00 N ATOM 808 CA ILE A 57 4.235 2.073 -0.193 1.00 0.00 C ATOM 809 C ILE A 57 4.452 0.779 -0.977 1.00 0.00 C ATOM 810 O ILE A 57 4.518 -0.309 -0.406 1.00 0.00 O ATOM 811 CB ILE A 57 2.730 2.414 -0.162 1.00 0.00 C ATOM 812 CG1 ILE A 57 2.504 3.717 0.612 1.00 0.00 C ATOM 813 CG2 ILE A 57 1.930 1.275 0.457 1.00 0.00 C ATOM 814 CD1 ILE A 57 1.069 4.196 0.594 1.00 0.00 C ATOM 0 H ILE A 57 4.447 3.827 -1.317 1.00 0.00 H new ATOM 0 HA ILE A 57 4.585 1.931 0.829 1.00 0.00 H new ATOM 0 HB ILE A 57 2.383 2.550 -1.186 1.00 0.00 H new ATOM 0 HG12 ILE A 57 2.816 3.573 1.646 1.00 0.00 H new ATOM 0 HG13 ILE A 57 3.142 4.494 0.191 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.872 1.538 0.468 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.073 0.369 -0.131 1.00 0.00 H new ATOM 0 HG23 ILE A 57 2.272 1.103 1.478 1.00 0.00 H new ATOM 0 HD11 ILE A 57 0.988 5.123 1.162 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.757 4.373 -0.435 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.427 3.438 1.042 1.00 0.00 H new ATOM 825 N LEU A 58 4.578 0.907 -2.289 1.00 0.00 N ATOM 826 CA LEU A 58 4.822 -0.243 -3.148 1.00 0.00 C ATOM 827 C LEU A 58 6.230 -0.790 -2.889 1.00 0.00 C ATOM 828 O LEU A 58 6.443 -2.001 -2.854 1.00 0.00 O ATOM 829 CB LEU A 58 4.640 0.172 -4.619 1.00 0.00 C ATOM 830 CG LEU A 58 4.317 -0.954 -5.616 1.00 0.00 C ATOM 831 CD1 LEU A 58 5.551 -1.782 -5.936 1.00 0.00 C ATOM 832 CD2 LEU A 58 3.205 -1.843 -5.078 1.00 0.00 C ATOM 0 H LEU A 58 4.515 1.797 -2.783 1.00 0.00 H new ATOM 0 HA LEU A 58 4.108 -1.036 -2.926 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.840 0.911 -4.668 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.553 0.668 -4.949 1.00 0.00 H new ATOM 0 HG LEU A 58 3.976 -0.490 -6.542 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.288 -2.569 -6.643 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.316 -1.141 -6.374 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.935 -2.231 -5.020 1.00 0.00 H new ATOM 0 HD21 LEU A 58 2.991 -2.633 -5.797 1.00 0.00 H new ATOM 0 HD22 LEU A 58 3.519 -2.287 -4.134 1.00 0.00 H new ATOM 0 HD23 LEU A 58 2.307 -1.246 -4.917 1.00 0.00 H new ATOM 843 N LEU A 59 7.176 0.120 -2.670 1.00 0.00 N ATOM 844 CA LEU A 59 8.564 -0.245 -2.397 1.00 0.00 C ATOM 845 C LEU A 59 8.686 -1.138 -1.167 1.00 0.00 C ATOM 846 O LEU A 59 9.347 -2.174 -1.215 1.00 0.00 O ATOM 847 CB LEU A 59 9.423 1.007 -2.203 1.00 0.00 C ATOM 848 CG LEU A 59 9.627 1.863 -3.454 1.00 0.00 C ATOM 849 CD1 LEU A 59 10.446 3.101 -3.124 1.00 0.00 C ATOM 850 CD2 LEU A 59 10.304 1.054 -4.547 1.00 0.00 C ATOM 0 H LEU A 59 7.004 1.125 -2.677 1.00 0.00 H new ATOM 0 HA LEU A 59 8.922 -0.804 -3.262 1.00 0.00 H new ATOM 0 HB2 LEU A 59 8.965 1.625 -1.431 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.400 0.702 -1.829 1.00 0.00 H new ATOM 0 HG LEU A 59 8.650 2.182 -3.816 1.00 0.00 H new ATOM 0 HD11 LEU A 59 10.582 3.699 -4.025 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.924 3.692 -2.372 1.00 0.00 H new ATOM 0 HD13 LEU A 59 11.420 2.801 -2.738 1.00 0.00 H new ATOM 0 HD21 LEU A 59 10.441 1.678 -5.430 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.275 0.706 -4.194 1.00 0.00 H new ATOM 0 HD23 LEU A 59 9.682 0.196 -4.803 1.00 0.00 H new ATOM 861 N VAL A 60 8.052 -0.741 -0.070 1.00 0.00 N ATOM 862 CA VAL A 60 8.139 -1.505 1.170 1.00 0.00 C ATOM 863 C VAL A 60 7.424 -2.854 1.030 1.00 0.00 C ATOM 864 O VAL A 60 7.816 -3.844 1.649 1.00 0.00 O ATOM 865 CB VAL A 60 7.573 -0.713 2.375 1.00 0.00 C ATOM 866 CG1 VAL A 60 6.093 -0.435 2.208 1.00 0.00 C ATOM 867 CG2 VAL A 60 7.844 -1.447 3.678 1.00 0.00 C ATOM 0 H VAL A 60 7.476 0.099 -0.013 1.00 0.00 H new ATOM 0 HA VAL A 60 9.196 -1.689 1.364 1.00 0.00 H new ATOM 0 HB VAL A 60 8.086 0.248 2.411 1.00 0.00 H new ATOM 0 HG11 VAL A 60 5.728 0.122 3.071 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.933 0.151 1.303 1.00 0.00 H new ATOM 0 HG13 VAL A 60 5.552 -1.378 2.130 1.00 0.00 H new ATOM 0 HG21 VAL A 60 7.438 -0.872 4.511 1.00 0.00 H new ATOM 0 HG22 VAL A 60 7.370 -2.428 3.648 1.00 0.00 H new ATOM 0 HG23 VAL A 60 8.919 -1.568 3.811 1.00 0.00 H new ATOM 877 N TRP A 61 6.392 -2.896 0.192 1.00 0.00 N ATOM 878 CA TRP A 61 5.693 -4.144 -0.087 1.00 0.00 C ATOM 879 C TRP A 61 6.623 -5.079 -0.856 1.00 0.00 C ATOM 880 O TRP A 61 6.634 -6.288 -0.627 1.00 0.00 O ATOM 881 CB TRP A 61 4.413 -3.872 -0.890 1.00 0.00 C ATOM 882 CG TRP A 61 3.428 -5.011 -0.887 1.00 0.00 C ATOM 883 CD1 TRP A 61 3.609 -6.266 -0.375 1.00 0.00 C ATOM 884 CD2 TRP A 61 2.096 -4.988 -1.417 1.00 0.00 C ATOM 885 NE1 TRP A 61 2.478 -7.022 -0.563 1.00 0.00 N ATOM 886 CE2 TRP A 61 1.533 -6.260 -1.196 1.00 0.00 C ATOM 887 CE3 TRP A 61 1.327 -4.017 -2.057 1.00 0.00 C ATOM 888 CZ2 TRP A 61 0.235 -6.581 -1.595 1.00 0.00 C ATOM 889 CZ3 TRP A 61 0.041 -4.334 -2.449 1.00 0.00 C ATOM 890 CH2 TRP A 61 -0.495 -5.605 -2.216 1.00 0.00 C ATOM 0 H TRP A 61 6.024 -2.084 -0.303 1.00 0.00 H new ATOM 0 HA TRP A 61 5.406 -4.617 0.852 1.00 0.00 H new ATOM 0 HB2 TRP A 61 3.926 -2.984 -0.486 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.686 -3.645 -1.921 1.00 0.00 H new ATOM 0 HD1 TRP A 61 4.511 -6.613 0.107 1.00 0.00 H new ATOM 0 HE1 TRP A 61 2.361 -7.994 -0.277 1.00 0.00 H new ATOM 0 HE3 TRP A 61 1.730 -3.033 -2.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -0.178 -7.563 -1.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -0.562 -3.587 -2.944 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -1.505 -5.820 -2.533 1.00 0.00 H new ATOM 900 N LEU A 62 7.421 -4.498 -1.753 1.00 0.00 N ATOM 901 CA LEU A 62 8.424 -5.249 -2.509 1.00 0.00 C ATOM 902 C LEU A 62 9.453 -5.875 -1.575 1.00 0.00 C ATOM 903 O LEU A 62 10.013 -6.932 -1.867 1.00 0.00 O ATOM 904 CB LEU A 62 9.141 -4.336 -3.512 1.00 0.00 C ATOM 905 CG LEU A 62 8.289 -3.823 -4.674 1.00 0.00 C ATOM 906 CD1 LEU A 62 9.058 -2.777 -5.464 1.00 0.00 C ATOM 907 CD2 LEU A 62 7.880 -4.970 -5.584 1.00 0.00 C ATOM 0 H LEU A 62 7.391 -3.503 -1.975 1.00 0.00 H new ATOM 0 HA LEU A 62 7.905 -6.041 -3.049 1.00 0.00 H new ATOM 0 HB2 LEU A 62 9.540 -3.477 -2.972 1.00 0.00 H new ATOM 0 HB3 LEU A 62 9.993 -4.878 -3.923 1.00 0.00 H new ATOM 0 HG LEU A 62 7.387 -3.367 -4.266 1.00 0.00 H new ATOM 0 HD11 LEU A 62 8.442 -2.419 -6.289 1.00 0.00 H new ATOM 0 HD12 LEU A 62 9.312 -1.942 -4.811 1.00 0.00 H new ATOM 0 HD13 LEU A 62 9.972 -3.219 -5.859 1.00 0.00 H new ATOM 0 HD21 LEU A 62 7.275 -4.585 -6.405 1.00 0.00 H new ATOM 0 HD22 LEU A 62 8.772 -5.452 -5.986 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.300 -5.697 -5.015 1.00 0.00 H new ATOM 918 N ASP A 63 9.709 -5.209 -0.457 1.00 0.00 N ATOM 919 CA ASP A 63 10.664 -5.705 0.527 1.00 0.00 C ATOM 920 C ASP A 63 10.099 -6.885 1.301 1.00 0.00 C ATOM 921 O ASP A 63 10.790 -7.878 1.524 1.00 0.00 O ATOM 922 CB ASP A 63 11.071 -4.598 1.500 1.00 0.00 C ATOM 923 CG ASP A 63 12.260 -3.805 1.007 1.00 0.00 C ATOM 924 OD1 ASP A 63 13.400 -4.268 1.201 1.00 0.00 O ATOM 925 OD2 ASP A 63 12.066 -2.721 0.422 1.00 0.00 O ATOM 0 H ASP A 63 9.269 -4.323 -0.208 1.00 0.00 H new ATOM 0 HA ASP A 63 11.546 -6.039 -0.019 1.00 0.00 H new ATOM 0 HB2 ASP A 63 10.227 -3.925 1.654 1.00 0.00 H new ATOM 0 HB3 ASP A 63 11.308 -5.038 2.469 1.00 0.00 H new ATOM 929 N GLU A 64 8.844 -6.781 1.708 1.00 0.00 N ATOM 930 CA GLU A 64 8.223 -7.843 2.483 1.00 0.00 C ATOM 931 C GLU A 64 7.860 -9.021 1.582 1.00 0.00 C ATOM 932 O GLU A 64 8.224 -10.164 1.864 1.00 0.00 O ATOM 933 CB GLU A 64 6.984 -7.312 3.210 1.00 0.00 C ATOM 934 CG GLU A 64 7.288 -6.163 4.162 1.00 0.00 C ATOM 935 CD GLU A 64 8.177 -6.573 5.323 1.00 0.00 C ATOM 936 OE1 GLU A 64 9.374 -6.863 5.098 1.00 0.00 O ATOM 937 OE2 GLU A 64 7.678 -6.623 6.468 1.00 0.00 O ATOM 0 H GLU A 64 8.241 -5.981 1.517 1.00 0.00 H new ATOM 0 HA GLU A 64 8.936 -8.195 3.229 1.00 0.00 H new ATOM 0 HB2 GLU A 64 6.254 -6.979 2.472 1.00 0.00 H new ATOM 0 HB3 GLU A 64 6.524 -8.126 3.770 1.00 0.00 H new ATOM 0 HG2 GLU A 64 7.771 -5.358 3.608 1.00 0.00 H new ATOM 0 HG3 GLU A 64 6.352 -5.764 4.552 1.00 0.00 H new ATOM 942 N ALA A 65 7.173 -8.738 0.485 1.00 0.00 N ATOM 943 CA ALA A 65 6.830 -9.767 -0.489 1.00 0.00 C ATOM 944 C ALA A 65 7.887 -9.842 -1.588 1.00 0.00 C ATOM 945 O ALA A 65 7.593 -9.659 -2.771 1.00 0.00 O ATOM 946 CB ALA A 65 5.447 -9.516 -1.067 1.00 0.00 C ATOM 0 H ALA A 65 6.841 -7.804 0.246 1.00 0.00 H new ATOM 0 HA ALA A 65 6.809 -10.732 0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 65 5.209 -10.294 -1.792 1.00 0.00 H new ATOM 0 HB2 ALA A 65 4.709 -9.529 -0.265 1.00 0.00 H new ATOM 0 HB3 ALA A 65 5.429 -8.544 -1.560 1.00 0.00 H new