USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 486 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 1 MET N :NH3+ -160:sc= 1.14 (180deg=0) USER MOD Set 1.2: A 57 TYR OH : rot 30:sc= 0.219 USER MOD Set 2.1: A 13 GLN : amide:sc= -0.805 K(o=-0.46,f=2.1) USER MOD Set 2.2: A 28 SER OG : rot 69:sc= 0.35 USER MOD Single : A 1 MET CE :methyl 136:sc= -0.438 (180deg=-3.01) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.304) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -8.84! C(o=-8.8!,f=-5.4!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.253 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.00837 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -157:sc= 0.454 (180deg=0.231) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -90:sc= 1.1 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 56:sc= -0.321 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 ASN : amide:sc= -2.13 K(o=-2.1,f=-4.9!) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.386 7.832 1.203 1.00 0.00 N ATOM 2 CA MET A 1 -4.452 6.973 0.430 1.00 0.00 C ATOM 3 C MET A 1 -5.202 6.121 -0.589 1.00 0.00 C ATOM 4 O MET A 1 -6.039 5.294 -0.226 1.00 0.00 O ATOM 5 CB MET A 1 -3.689 6.080 1.412 1.00 0.00 C ATOM 6 CG MET A 1 -2.179 6.197 1.292 1.00 0.00 C ATOM 7 SD MET A 1 -1.481 7.381 2.460 1.00 0.00 S ATOM 8 CE MET A 1 0.051 6.559 2.897 1.00 0.00 C ATOM 0 H1 MET A 1 -4.860 8.621 1.629 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.119 8.208 0.568 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.834 7.269 1.954 1.00 0.00 H new ATOM 0 HA MET A 1 -3.756 7.604 -0.123 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.985 6.336 2.429 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.979 5.042 1.247 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.728 5.219 1.459 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.921 6.498 0.277 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.865 7.284 2.902 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.045 6.114 3.887 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.266 5.778 2.168 1.00 0.00 H new ATOM 20 N TYR A 2 -4.897 6.329 -1.866 1.00 0.00 N ATOM 21 CA TYR A 2 -5.542 5.581 -2.937 1.00 0.00 C ATOM 22 C TYR A 2 -4.782 4.296 -3.240 1.00 0.00 C ATOM 23 O TYR A 2 -3.554 4.252 -3.156 1.00 0.00 O ATOM 24 CB TYR A 2 -5.642 6.439 -4.200 1.00 0.00 C ATOM 25 CG TYR A 2 -6.903 7.271 -4.268 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.354 7.974 -3.158 1.00 0.00 C ATOM 27 CD2 TYR A 2 -7.641 7.351 -5.441 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.507 8.733 -3.217 1.00 0.00 C ATOM 29 CE2 TYR A 2 -8.794 8.110 -5.508 1.00 0.00 C ATOM 30 CZ TYR A 2 -9.224 8.798 -4.394 1.00 0.00 C ATOM 31 OH TYR A 2 -10.370 9.555 -4.455 1.00 0.00 O ATOM 0 H TYR A 2 -4.207 7.010 -2.183 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.546 5.317 -2.606 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.777 7.101 -4.249 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.597 5.790 -5.075 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.795 7.927 -2.235 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.309 6.811 -6.315 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.846 9.273 -2.345 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.355 8.164 -6.429 1.00 0.00 H new ATOM 0 HH TYR A 2 -10.754 9.495 -5.355 1.00 0.00 H new ATOM 41 N LYS A 3 -5.521 3.248 -3.589 1.00 0.00 N ATOM 42 CA LYS A 3 -4.920 1.957 -3.902 1.00 0.00 C ATOM 43 C LYS A 3 -3.987 2.064 -5.106 1.00 0.00 C ATOM 44 O LYS A 3 -2.894 1.498 -5.107 1.00 0.00 O ATOM 45 CB LYS A 3 -6.013 0.922 -4.180 1.00 0.00 C ATOM 46 CG LYS A 3 -5.475 -0.464 -4.493 1.00 0.00 C ATOM 47 CD LYS A 3 -6.309 -1.158 -5.558 1.00 0.00 C ATOM 48 CE LYS A 3 -6.067 -2.660 -5.563 1.00 0.00 C ATOM 49 NZ LYS A 3 -5.186 -3.078 -6.689 1.00 0.00 N ATOM 0 H LYS A 3 -6.538 3.268 -3.662 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.333 1.639 -3.041 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.671 0.860 -3.313 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.621 1.264 -5.018 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.442 -0.386 -4.832 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.468 -1.067 -3.585 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.366 -0.959 -5.381 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.067 -0.746 -6.538 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.613 -2.958 -4.618 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.022 -3.181 -5.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.733 -3.985 -6.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.755 -3.186 -7.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.454 -2.355 -6.844 1.00 0.00 H new ATOM 63 N LYS A 4 -4.425 2.790 -6.128 1.00 0.00 N ATOM 64 CA LYS A 4 -3.631 2.970 -7.341 1.00 0.00 C ATOM 65 C LYS A 4 -2.232 3.491 -7.017 1.00 0.00 C ATOM 66 O LYS A 4 -1.288 3.275 -7.779 1.00 0.00 O ATOM 67 CB LYS A 4 -4.335 3.935 -8.297 1.00 0.00 C ATOM 68 CG LYS A 4 -3.801 3.880 -9.720 1.00 0.00 C ATOM 69 CD LYS A 4 -4.695 4.649 -10.679 1.00 0.00 C ATOM 70 CE LYS A 4 -4.837 3.926 -12.008 1.00 0.00 C ATOM 71 NZ LYS A 4 -3.743 4.285 -12.954 1.00 0.00 N ATOM 0 H LYS A 4 -5.327 3.265 -6.142 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.530 1.996 -7.820 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.401 3.708 -8.309 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.229 4.951 -7.917 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.793 4.295 -9.748 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.727 2.841 -10.043 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.679 4.785 -10.231 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.281 5.643 -10.847 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.832 2.849 -11.838 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.800 4.173 -12.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.875 3.771 -13.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.764 5.309 -13.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.826 4.026 -12.538 1.00 0.00 H new ATOM 85 N ASP A 5 -2.104 4.177 -5.885 1.00 0.00 N ATOM 86 CA ASP A 5 -0.819 4.728 -5.469 1.00 0.00 C ATOM 87 C ASP A 5 0.093 3.637 -4.915 1.00 0.00 C ATOM 88 O ASP A 5 1.263 3.547 -5.285 1.00 0.00 O ATOM 89 CB ASP A 5 -1.027 5.816 -4.413 1.00 0.00 C ATOM 90 CG ASP A 5 -1.761 7.024 -4.963 1.00 0.00 C ATOM 91 OD1 ASP A 5 -2.690 6.835 -5.776 1.00 0.00 O ATOM 92 OD2 ASP A 5 -1.407 8.160 -4.580 1.00 0.00 O ATOM 0 H ASP A 5 -2.873 4.364 -5.241 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.340 5.164 -6.346 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.590 5.403 -3.576 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.059 6.129 -4.023 1.00 0.00 H new ATOM 97 N VAL A 6 -0.450 2.812 -4.026 1.00 0.00 N ATOM 98 CA VAL A 6 0.304 1.731 -3.419 1.00 0.00 C ATOM 99 C VAL A 6 0.924 0.823 -4.477 1.00 0.00 C ATOM 100 O VAL A 6 2.139 0.626 -4.504 1.00 0.00 O ATOM 101 CB VAL A 6 -0.590 0.887 -2.492 1.00 0.00 C ATOM 102 CG1 VAL A 6 0.265 0.081 -1.544 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.561 1.767 -1.716 1.00 0.00 C ATOM 0 H VAL A 6 -1.418 2.876 -3.711 1.00 0.00 H new ATOM 0 HA VAL A 6 1.101 2.189 -2.833 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.176 0.205 -3.108 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.375 -0.513 -0.892 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.916 -0.581 -2.115 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.873 0.755 -0.940 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.180 1.144 -1.070 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.001 2.478 -1.108 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.198 2.310 -2.414 1.00 0.00 H new ATOM 113 N ILE A 7 0.083 0.276 -5.349 1.00 0.00 N ATOM 114 CA ILE A 7 0.550 -0.609 -6.408 1.00 0.00 C ATOM 115 C ILE A 7 1.542 0.109 -7.323 1.00 0.00 C ATOM 116 O ILE A 7 2.384 -0.527 -7.959 1.00 0.00 O ATOM 117 CB ILE A 7 -0.631 -1.152 -7.247 1.00 0.00 C ATOM 118 CG1 ILE A 7 -1.432 -2.172 -6.435 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.135 -1.780 -8.544 1.00 0.00 C ATOM 120 CD1 ILE A 7 -2.330 -1.544 -5.392 1.00 0.00 C ATOM 0 H ILE A 7 -0.925 0.431 -5.342 1.00 0.00 H new ATOM 0 HA ILE A 7 1.053 -1.449 -5.929 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.281 -0.315 -7.502 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.040 -2.768 -7.115 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.741 -2.856 -5.943 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.985 -2.154 -9.115 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.396 -1.031 -9.131 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.539 -2.605 -8.314 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.867 -2.326 -4.855 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.726 -0.971 -4.689 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.046 -0.882 -5.879 1.00 0.00 H new ATOM 132 N ASP A 8 1.445 1.432 -7.377 1.00 0.00 N ATOM 133 CA ASP A 8 2.340 2.228 -8.205 1.00 0.00 C ATOM 134 C ASP A 8 3.704 2.345 -7.540 1.00 0.00 C ATOM 135 O ASP A 8 4.727 2.488 -8.211 1.00 0.00 O ATOM 136 CB ASP A 8 1.747 3.621 -8.444 1.00 0.00 C ATOM 137 CG ASP A 8 1.287 3.814 -9.876 1.00 0.00 C ATOM 138 OD1 ASP A 8 0.670 2.882 -10.432 1.00 0.00 O ATOM 139 OD2 ASP A 8 1.544 4.899 -10.440 1.00 0.00 O ATOM 0 H ASP A 8 0.756 1.975 -6.857 1.00 0.00 H new ATOM 0 HA ASP A 8 2.459 1.731 -9.168 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.904 3.775 -7.770 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.493 4.377 -8.199 1.00 0.00 H new ATOM 144 N HIS A 9 3.709 2.275 -6.214 1.00 0.00 N ATOM 145 CA HIS A 9 4.943 2.365 -5.448 1.00 0.00 C ATOM 146 C HIS A 9 5.545 0.977 -5.241 1.00 0.00 C ATOM 147 O HIS A 9 6.761 0.830 -5.118 1.00 0.00 O ATOM 148 CB HIS A 9 4.678 3.038 -4.094 1.00 0.00 C ATOM 149 CG HIS A 9 5.810 2.919 -3.114 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.452 4.009 -2.568 1.00 0.00 N ATOM 151 CD2 HIS A 9 6.405 1.827 -2.575 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.393 3.594 -1.736 1.00 0.00 C ATOM 153 NE2 HIS A 9 7.384 2.276 -1.723 1.00 0.00 N ATOM 0 H HIS A 9 2.869 2.156 -5.647 1.00 0.00 H new ATOM 0 HA HIS A 9 5.656 2.971 -6.007 1.00 0.00 H new ATOM 0 HB2 HIS A 9 4.467 4.094 -4.261 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.783 2.600 -3.653 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.156 0.796 -2.778 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.056 4.227 -1.165 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.004 1.685 -1.169 1.00 0.00 H new ATOM 162 N PHE A 10 4.686 -0.036 -5.194 1.00 0.00 N ATOM 163 CA PHE A 10 5.135 -1.406 -4.991 1.00 0.00 C ATOM 164 C PHE A 10 5.383 -2.106 -6.324 1.00 0.00 C ATOM 165 O PHE A 10 6.407 -2.762 -6.511 1.00 0.00 O ATOM 166 CB PHE A 10 4.104 -2.188 -4.172 1.00 0.00 C ATOM 167 CG PHE A 10 4.078 -1.800 -2.721 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.058 -0.465 -2.350 1.00 0.00 C ATOM 169 CD2 PHE A 10 4.076 -2.766 -1.729 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.034 -0.100 -1.019 1.00 0.00 C ATOM 171 CE2 PHE A 10 4.052 -2.408 -0.394 1.00 0.00 C ATOM 172 CZ PHE A 10 4.032 -1.073 -0.038 1.00 0.00 C ATOM 0 H PHE A 10 3.676 0.067 -5.294 1.00 0.00 H new ATOM 0 HA PHE A 10 6.076 -1.373 -4.442 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.114 -2.030 -4.601 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.320 -3.253 -4.252 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.061 0.300 -3.112 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.093 -3.811 -2.001 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.017 0.944 -0.745 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.049 -3.171 0.370 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.015 -0.791 1.004 1.00 0.00 H new ATOM 182 N GLY A 11 4.439 -1.960 -7.248 1.00 0.00 N ATOM 183 CA GLY A 11 4.574 -2.580 -8.552 1.00 0.00 C ATOM 184 C GLY A 11 3.651 -3.771 -8.727 1.00 0.00 C ATOM 185 O GLY A 11 3.067 -3.960 -9.795 1.00 0.00 O ATOM 0 H GLY A 11 3.582 -1.423 -7.116 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.361 -1.842 -9.325 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.606 -2.900 -8.693 1.00 0.00 H new ATOM 189 N THR A 12 3.520 -4.576 -7.678 1.00 0.00 N ATOM 190 CA THR A 12 2.661 -5.755 -7.722 1.00 0.00 C ATOM 191 C THR A 12 1.667 -5.749 -6.566 1.00 0.00 C ATOM 192 O THR A 12 1.709 -4.873 -5.703 1.00 0.00 O ATOM 193 CB THR A 12 3.508 -7.028 -7.674 1.00 0.00 C ATOM 194 OG1 THR A 12 4.506 -6.928 -6.672 1.00 0.00 O ATOM 195 CG2 THR A 12 4.201 -7.336 -8.983 1.00 0.00 C ATOM 0 H THR A 12 3.997 -4.434 -6.788 1.00 0.00 H new ATOM 0 HA THR A 12 2.102 -5.732 -8.657 1.00 0.00 H new ATOM 0 HB THR A 12 2.807 -7.834 -7.455 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.036 -7.752 -6.655 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.784 -8.251 -8.879 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.455 -7.468 -9.767 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.863 -6.511 -9.247 1.00 0.00 H new ATOM 203 N GLN A 13 0.772 -6.731 -6.558 1.00 0.00 N ATOM 204 CA GLN A 13 -0.234 -6.840 -5.508 1.00 0.00 C ATOM 205 C GLN A 13 0.298 -7.645 -4.327 1.00 0.00 C ATOM 206 O GLN A 13 0.217 -7.210 -3.178 1.00 0.00 O ATOM 207 CB GLN A 13 -1.504 -7.493 -6.054 1.00 0.00 C ATOM 208 CG GLN A 13 -2.237 -6.640 -7.076 1.00 0.00 C ATOM 209 CD GLN A 13 -3.664 -7.098 -7.303 1.00 0.00 C ATOM 210 OE1 GLN A 13 -3.995 -7.639 -8.360 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.519 -6.886 -6.310 1.00 0.00 N ATOM 0 H GLN A 13 0.723 -7.463 -7.267 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.472 -5.834 -5.162 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.244 -8.448 -6.510 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.177 -7.709 -5.224 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.241 -5.603 -6.741 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.696 -6.668 -8.022 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.202 -6.435 -5.452 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.493 -7.175 -6.405 1.00 0.00 H new ATOM 220 N ARG A 14 0.845 -8.822 -4.617 1.00 0.00 N ATOM 221 CA ARG A 14 1.392 -9.690 -3.580 1.00 0.00 C ATOM 222 C ARG A 14 2.422 -8.947 -2.734 1.00 0.00 C ATOM 223 O ARG A 14 2.590 -9.234 -1.547 1.00 0.00 O ATOM 224 CB ARG A 14 2.030 -10.930 -4.207 1.00 0.00 C ATOM 225 CG ARG A 14 1.910 -12.177 -3.344 1.00 0.00 C ATOM 226 CD ARG A 14 1.507 -13.391 -4.167 1.00 0.00 C ATOM 227 NE ARG A 14 1.434 -14.603 -3.353 1.00 0.00 N ATOM 228 CZ ARG A 14 1.390 -15.833 -3.859 1.00 0.00 C ATOM 229 NH1 ARG A 14 1.411 -16.020 -5.173 1.00 0.00 N ATOM 230 NH2 ARG A 14 1.325 -16.881 -3.048 1.00 0.00 N ATOM 0 H ARG A 14 0.921 -9.197 -5.563 1.00 0.00 H new ATOM 0 HA ARG A 14 0.572 -10.000 -2.932 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.562 -11.120 -5.173 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.084 -10.730 -4.397 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.862 -12.371 -2.850 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.173 -12.008 -2.559 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.539 -13.208 -4.633 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.226 -13.538 -4.973 1.00 0.00 H new ATOM 0 HE ARG A 14 1.416 -14.500 -2.338 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.461 -15.218 -5.801 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.377 -16.965 -5.554 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.309 -16.744 -2.037 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.291 -17.824 -3.435 1.00 0.00 H new ATOM 244 N ALA A 15 3.108 -7.989 -3.349 1.00 0.00 N ATOM 245 CA ALA A 15 4.118 -7.204 -2.652 1.00 0.00 C ATOM 246 C ALA A 15 3.496 -6.416 -1.504 1.00 0.00 C ATOM 247 O ALA A 15 4.029 -6.392 -0.394 1.00 0.00 O ATOM 248 CB ALA A 15 4.820 -6.264 -3.620 1.00 0.00 C ATOM 0 H ALA A 15 2.982 -7.738 -4.330 1.00 0.00 H new ATOM 0 HA ALA A 15 4.855 -7.890 -2.235 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.572 -5.685 -3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.302 -6.845 -4.406 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.090 -5.588 -4.065 1.00 0.00 H new ATOM 254 N VAL A 16 2.367 -5.774 -1.779 1.00 0.00 N ATOM 255 CA VAL A 16 1.671 -4.985 -0.773 1.00 0.00 C ATOM 256 C VAL A 16 1.255 -5.855 0.407 1.00 0.00 C ATOM 257 O VAL A 16 1.337 -5.433 1.561 1.00 0.00 O ATOM 258 CB VAL A 16 0.416 -4.289 -1.348 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.209 -2.955 -0.666 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.521 -4.098 -2.857 1.00 0.00 C ATOM 0 H VAL A 16 1.914 -5.785 -2.693 1.00 0.00 H new ATOM 0 HA VAL A 16 2.372 -4.220 -0.440 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.443 -4.932 -1.155 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.677 -2.470 -1.076 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.075 -3.111 0.404 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.080 -2.321 -0.834 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.379 -3.606 -3.225 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.391 -3.482 -3.086 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.627 -5.069 -3.340 1.00 0.00 H new ATOM 270 N ALA A 17 0.810 -7.071 0.110 1.00 0.00 N ATOM 271 CA ALA A 17 0.381 -8.002 1.147 1.00 0.00 C ATOM 272 C ALA A 17 1.551 -8.407 2.040 1.00 0.00 C ATOM 273 O ALA A 17 1.365 -8.729 3.213 1.00 0.00 O ATOM 274 CB ALA A 17 -0.260 -9.231 0.519 1.00 0.00 C ATOM 0 H ALA A 17 0.737 -7.435 -0.840 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.359 -7.499 1.770 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.576 -9.918 1.304 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.127 -8.929 -0.069 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.463 -9.728 -0.129 1.00 0.00 H new ATOM 280 N LYS A 18 2.755 -8.390 1.474 1.00 0.00 N ATOM 281 CA LYS A 18 3.955 -8.755 2.220 1.00 0.00 C ATOM 282 C LYS A 18 4.583 -7.538 2.899 1.00 0.00 C ATOM 283 O LYS A 18 5.741 -7.582 3.315 1.00 0.00 O ATOM 284 CB LYS A 18 4.974 -9.412 1.287 1.00 0.00 C ATOM 285 CG LYS A 18 4.818 -10.920 1.180 1.00 0.00 C ATOM 286 CD LYS A 18 5.768 -11.647 2.119 1.00 0.00 C ATOM 287 CE LYS A 18 5.883 -13.120 1.763 1.00 0.00 C ATOM 288 NZ LYS A 18 7.256 -13.642 2.002 1.00 0.00 N ATOM 0 H LYS A 18 2.925 -8.128 0.503 1.00 0.00 H new ATOM 0 HA LYS A 18 3.663 -9.462 2.996 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.879 -8.974 0.293 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.979 -9.183 1.642 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.790 -11.198 1.414 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.008 -11.234 0.154 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.753 -11.182 2.073 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.415 -11.546 3.145 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.169 -13.693 2.354 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.617 -13.262 0.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.294 -14.650 1.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.935 -13.112 1.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.500 -13.530 3.007 1.00 0.00 H new ATOM 302 N ALA A 19 3.818 -6.454 3.012 1.00 0.00 N ATOM 303 CA ALA A 19 4.310 -5.236 3.641 1.00 0.00 C ATOM 304 C ALA A 19 3.600 -4.977 4.966 1.00 0.00 C ATOM 305 O ALA A 19 4.227 -4.596 5.955 1.00 0.00 O ATOM 306 CB ALA A 19 4.134 -4.050 2.706 1.00 0.00 C ATOM 0 H ALA A 19 2.857 -6.397 2.676 1.00 0.00 H new ATOM 0 HA ALA A 19 5.372 -5.367 3.847 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.506 -3.147 3.190 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.692 -4.226 1.787 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.077 -3.926 2.470 1.00 0.00 H new ATOM 312 N LEU A 20 2.288 -5.187 4.978 1.00 0.00 N ATOM 313 CA LEU A 20 1.490 -4.977 6.180 1.00 0.00 C ATOM 314 C LEU A 20 1.252 -6.293 6.913 1.00 0.00 C ATOM 315 O LEU A 20 1.112 -6.318 8.136 1.00 0.00 O ATOM 316 CB LEU A 20 0.151 -4.328 5.823 1.00 0.00 C ATOM 317 CG LEU A 20 0.229 -3.230 4.758 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.322 -3.731 3.432 1.00 0.00 C ATOM 319 CD2 LEU A 20 -0.525 -1.988 5.214 1.00 0.00 C ATOM 0 H LEU A 20 1.755 -5.503 4.168 1.00 0.00 H new ATOM 0 HA LEU A 20 2.044 -4.310 6.841 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.531 -5.104 5.474 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.284 -3.905 6.729 1.00 0.00 H new ATOM 0 HG LEU A 20 1.276 -2.964 4.616 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.258 -2.937 2.688 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.260 -4.590 3.097 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.364 -4.026 3.559 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.458 -1.219 4.444 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.571 -2.240 5.385 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.086 -1.615 6.139 1.00 0.00 H new ATOM 331 N GLY A 21 1.203 -7.385 6.157 1.00 0.00 N ATOM 332 CA GLY A 21 0.980 -8.690 6.750 1.00 0.00 C ATOM 333 C GLY A 21 -0.355 -9.287 6.351 1.00 0.00 C ATOM 334 O GLY A 21 -0.937 -10.075 7.096 1.00 0.00 O ATOM 0 H GLY A 21 1.314 -7.389 5.143 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.781 -9.365 6.448 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.027 -8.605 7.836 1.00 0.00 H new ATOM 338 N ILE A 22 -0.841 -8.911 5.172 1.00 0.00 N ATOM 339 CA ILE A 22 -2.114 -9.414 4.674 1.00 0.00 C ATOM 340 C ILE A 22 -1.918 -10.270 3.428 1.00 0.00 C ATOM 341 O ILE A 22 -0.791 -10.481 2.979 1.00 0.00 O ATOM 342 CB ILE A 22 -3.083 -8.262 4.344 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.458 -7.323 3.309 1.00 0.00 C ATOM 344 CG2 ILE A 22 -3.449 -7.498 5.607 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.373 -6.190 2.893 1.00 0.00 C ATOM 0 H ILE A 22 -0.371 -8.259 4.544 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.544 -10.025 5.467 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.995 -8.684 3.922 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.538 -6.905 3.717 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.182 -7.900 2.426 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.134 -6.688 5.357 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.929 -8.174 6.315 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.546 -7.084 6.056 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.866 -5.564 2.158 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.283 -6.600 2.455 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.629 -5.590 3.766 1.00 0.00 H new ATOM 357 N SER A 23 -3.021 -10.764 2.875 1.00 0.00 N ATOM 358 CA SER A 23 -2.970 -11.597 1.679 1.00 0.00 C ATOM 359 C SER A 23 -3.243 -10.772 0.427 1.00 0.00 C ATOM 360 O SER A 23 -3.728 -9.643 0.509 1.00 0.00 O ATOM 361 CB SER A 23 -3.985 -12.737 1.784 1.00 0.00 C ATOM 362 OG SER A 23 -5.237 -12.263 2.250 1.00 0.00 O ATOM 0 H SER A 23 -3.961 -10.602 3.236 1.00 0.00 H new ATOM 0 HA SER A 23 -1.967 -12.017 1.602 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.111 -13.207 0.809 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.608 -13.503 2.461 1.00 0.00 H new ATOM 0 HG SER A 23 -5.869 -13.010 2.307 1.00 0.00 H new ATOM 368 N ASP A 24 -2.927 -11.341 -0.733 1.00 0.00 N ATOM 369 CA ASP A 24 -3.139 -10.657 -2.003 1.00 0.00 C ATOM 370 C ASP A 24 -4.614 -10.319 -2.201 1.00 0.00 C ATOM 371 O ASP A 24 -4.951 -9.321 -2.836 1.00 0.00 O ATOM 372 CB ASP A 24 -2.642 -11.525 -3.161 1.00 0.00 C ATOM 373 CG ASP A 24 -3.147 -12.951 -3.073 1.00 0.00 C ATOM 374 OD1 ASP A 24 -2.656 -13.702 -2.205 1.00 0.00 O ATOM 375 OD2 ASP A 24 -4.033 -13.317 -3.873 1.00 0.00 O ATOM 0 H ASP A 24 -2.523 -12.274 -0.819 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.572 -9.726 -1.985 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.965 -11.086 -4.105 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.552 -11.528 -3.167 1.00 0.00 H new ATOM 380 N ALA A 25 -5.486 -11.157 -1.650 1.00 0.00 N ATOM 381 CA ALA A 25 -6.925 -10.947 -1.767 1.00 0.00 C ATOM 382 C ALA A 25 -7.340 -9.623 -1.134 1.00 0.00 C ATOM 383 O ALA A 25 -8.100 -8.854 -1.722 1.00 0.00 O ATOM 384 CB ALA A 25 -7.680 -12.101 -1.124 1.00 0.00 C ATOM 0 H ALA A 25 -5.222 -11.987 -1.119 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.177 -10.907 -2.827 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.753 -11.932 -1.218 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.414 -13.033 -1.623 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.415 -12.167 -0.069 1.00 0.00 H new ATOM 390 N ALA A 26 -6.836 -9.363 0.068 1.00 0.00 N ATOM 391 CA ALA A 26 -7.155 -8.132 0.780 1.00 0.00 C ATOM 392 C ALA A 26 -6.739 -6.907 -0.026 1.00 0.00 C ATOM 393 O ALA A 26 -7.428 -5.888 -0.026 1.00 0.00 O ATOM 394 CB ALA A 26 -6.479 -8.122 2.144 1.00 0.00 C ATOM 0 H ALA A 26 -6.205 -9.989 0.569 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.235 -8.092 0.920 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.725 -7.197 2.665 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.828 -8.973 2.729 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.399 -8.189 2.015 1.00 0.00 H new ATOM 400 N VAL A 27 -5.608 -7.014 -0.714 1.00 0.00 N ATOM 401 CA VAL A 27 -5.098 -5.916 -1.526 1.00 0.00 C ATOM 402 C VAL A 27 -5.963 -5.704 -2.766 1.00 0.00 C ATOM 403 O VAL A 27 -6.209 -4.570 -3.177 1.00 0.00 O ATOM 404 CB VAL A 27 -3.643 -6.168 -1.964 1.00 0.00 C ATOM 405 CG1 VAL A 27 -3.114 -4.997 -2.778 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.760 -6.428 -0.754 1.00 0.00 C ATOM 0 H VAL A 27 -5.026 -7.852 -0.725 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.130 -5.021 -0.905 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.624 -7.055 -2.598 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.085 -5.197 -3.077 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.730 -4.864 -3.667 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.147 -4.090 -2.174 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.736 -6.604 -1.082 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.785 -5.562 -0.092 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.125 -7.305 -0.219 1.00 0.00 H new ATOM 416 N SER A 28 -6.417 -6.801 -3.359 1.00 0.00 N ATOM 417 CA SER A 28 -7.250 -6.734 -4.554 1.00 0.00 C ATOM 418 C SER A 28 -8.628 -6.164 -4.228 1.00 0.00 C ATOM 419 O SER A 28 -9.272 -5.546 -5.078 1.00 0.00 O ATOM 420 CB SER A 28 -7.394 -8.122 -5.179 1.00 0.00 C ATOM 421 OG SER A 28 -6.127 -8.713 -5.408 1.00 0.00 O ATOM 0 H SER A 28 -6.223 -7.748 -3.032 1.00 0.00 H new ATOM 0 HA SER A 28 -6.763 -6.070 -5.268 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.983 -8.761 -4.521 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.938 -8.046 -6.120 1.00 0.00 H new ATOM 0 HG SER A 28 -5.706 -8.928 -4.549 1.00 0.00 H new ATOM 427 N GLN A 29 -9.078 -6.377 -2.996 1.00 0.00 N ATOM 428 CA GLN A 29 -10.380 -5.886 -2.560 1.00 0.00 C ATOM 429 C GLN A 29 -10.330 -4.397 -2.225 1.00 0.00 C ATOM 430 O GLN A 29 -11.360 -3.737 -2.140 1.00 0.00 O ATOM 431 CB GLN A 29 -10.860 -6.681 -1.345 1.00 0.00 C ATOM 432 CG GLN A 29 -11.970 -7.674 -1.671 1.00 0.00 C ATOM 433 CD GLN A 29 -11.880 -8.934 -0.832 1.00 0.00 C ATOM 434 OE1 GLN A 29 -12.180 -8.921 0.362 1.00 0.00 O ATOM 435 NE2 GLN A 29 -11.470 -10.033 -1.454 1.00 0.00 N ATOM 0 H GLN A 29 -8.559 -6.887 -2.281 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.083 -6.022 -3.382 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.015 -7.220 -0.916 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.216 -5.987 -0.583 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.938 -7.200 -1.508 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.919 -7.939 -2.727 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.231 -9.999 -2.445 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.394 -10.911 -0.941 1.00 0.00 H new ATOM 444 N TRP A 30 -9.123 -3.869 -2.031 1.00 0.00 N ATOM 445 CA TRP A 30 -8.948 -2.458 -1.701 1.00 0.00 C ATOM 446 C TRP A 30 -9.665 -1.564 -2.710 1.00 0.00 C ATOM 447 O TRP A 30 -9.432 -1.659 -3.913 1.00 0.00 O ATOM 448 CB TRP A 30 -7.460 -2.101 -1.662 1.00 0.00 C ATOM 449 CG TRP A 30 -6.778 -2.508 -0.390 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.362 -3.043 0.722 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.380 -2.410 -0.101 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.412 -3.284 1.685 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.187 -2.903 1.203 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.271 -1.952 -0.819 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.930 -2.954 1.802 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.024 -2.002 -0.225 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.864 -2.499 1.075 1.00 0.00 C ATOM 0 H TRP A 30 -8.253 -4.397 -2.097 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.385 -2.289 -0.717 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -6.958 -2.580 -2.503 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.350 -1.025 -1.795 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.417 -3.247 0.829 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.589 -3.681 2.607 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.387 -1.566 -1.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.802 -3.338 2.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.160 -1.653 -0.771 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.877 -2.524 1.513 1.00 0.00 H new ATOM 468 N LYS A 31 -10.530 -0.698 -2.206 1.00 0.00 N ATOM 469 CA LYS A 31 -11.280 0.216 -3.060 1.00 0.00 C ATOM 470 C LYS A 31 -10.500 1.503 -3.297 1.00 0.00 C ATOM 471 O LYS A 31 -9.293 1.554 -3.057 1.00 0.00 O ATOM 472 CB LYS A 31 -12.640 0.531 -2.429 1.00 0.00 C ATOM 473 CG LYS A 31 -12.550 1.367 -1.163 1.00 0.00 C ATOM 474 CD LYS A 31 -13.630 0.984 -0.162 1.00 0.00 C ATOM 475 CE LYS A 31 -13.500 1.776 1.127 1.00 0.00 C ATOM 476 NZ LYS A 31 -12.530 1.148 2.070 1.00 0.00 N ATOM 0 H LYS A 31 -10.732 -0.607 -1.210 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.438 -0.269 -4.023 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -13.255 1.058 -3.158 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -13.149 -0.405 -2.200 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -11.568 1.235 -0.708 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -12.645 2.423 -1.416 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -14.612 1.159 -0.600 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -13.564 -0.082 0.056 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -13.178 2.792 0.898 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -14.476 1.851 1.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.740 1.456 3.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.609 0.113 2.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.563 1.437 1.817 1.00 0.00 H new ATOM 490 N GLU A 32 -11.180 2.541 -3.771 1.00 0.00 N ATOM 491 CA GLU A 32 -10.540 3.826 -4.040 1.00 0.00 C ATOM 492 C GLU A 32 -9.704 4.284 -2.851 1.00 0.00 C ATOM 493 O GLU A 32 -8.723 5.008 -3.015 1.00 0.00 O ATOM 494 CB GLU A 32 -11.600 4.883 -4.374 1.00 0.00 C ATOM 495 CG GLU A 32 -11.540 5.362 -5.815 1.00 0.00 C ATOM 496 CD GLU A 32 -12.670 6.321 -6.153 1.00 0.00 C ATOM 497 OE1 GLU A 32 -13.850 5.950 -5.956 1.00 0.00 O ATOM 498 OE2 GLU A 32 -12.370 7.443 -6.616 1.00 0.00 O ATOM 0 H GLU A 32 -12.179 2.518 -3.978 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.875 3.700 -4.895 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.589 4.470 -4.177 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.473 5.737 -3.709 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.584 5.854 -5.992 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.584 4.502 -6.483 1.00 0.00 H new ATOM 505 N VAL A 33 -10.090 3.855 -1.654 1.00 0.00 N ATOM 506 CA VAL A 33 -9.375 4.221 -0.440 1.00 0.00 C ATOM 507 C VAL A 33 -9.090 2.995 0.421 1.00 0.00 C ATOM 508 O VAL A 33 -10.000 2.296 0.847 1.00 0.00 O ATOM 509 CB VAL A 33 -10.160 5.246 0.395 1.00 0.00 C ATOM 510 CG1 VAL A 33 -9.321 5.763 1.549 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.640 6.395 -0.483 1.00 0.00 C ATOM 0 H VAL A 33 -10.897 3.251 -1.500 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.434 4.670 -0.756 1.00 0.00 H new ATOM 0 HB VAL A 33 -11.033 4.746 0.814 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.899 6.486 2.124 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -9.037 4.931 2.194 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.423 6.243 1.160 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -11.194 7.111 0.125 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.781 6.891 -0.935 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -11.289 6.007 -1.268 1.00 0.00 H new ATOM 521 N ILE A 34 -7.809 2.740 0.672 1.00 0.00 N ATOM 522 CA ILE A 34 -7.404 1.596 1.482 1.00 0.00 C ATOM 523 C ILE A 34 -7.766 1.804 2.951 1.00 0.00 C ATOM 524 O ILE A 34 -7.980 2.934 3.391 1.00 0.00 O ATOM 525 CB ILE A 34 -5.890 1.332 1.370 1.00 0.00 C ATOM 526 CG1 ILE A 34 -5.099 2.619 1.613 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.554 0.749 0.006 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.614 2.388 1.785 1.00 0.00 C ATOM 0 H ILE A 34 -7.036 3.309 0.327 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.944 0.731 1.096 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.609 0.608 2.135 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.259 3.299 0.776 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.488 3.113 2.503 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.481 0.568 -0.058 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.089 -0.191 -0.130 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.851 1.451 -0.773 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.114 3.342 1.954 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.444 1.733 2.640 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.212 1.922 0.886 1.00 0.00 H new ATOM 540 N PRO A 35 -7.843 0.711 3.730 1.00 0.00 N ATOM 541 CA PRO A 35 -8.184 0.776 5.155 1.00 0.00 C ATOM 542 C PRO A 35 -7.361 1.817 5.909 1.00 0.00 C ATOM 543 O PRO A 35 -6.283 2.212 5.465 1.00 0.00 O ATOM 544 CB PRO A 35 -7.863 -0.630 5.660 1.00 0.00 C ATOM 545 CG PRO A 35 -8.036 -1.502 4.466 1.00 0.00 C ATOM 546 CD PRO A 35 -7.607 -0.676 3.284 1.00 0.00 C ATOM 0 HA PRO A 35 -9.221 1.074 5.310 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.847 -0.689 6.051 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.533 -0.925 6.467 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.431 -2.405 4.551 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -9.073 -1.821 4.363 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.559 -0.845 3.035 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -8.189 -0.916 2.394 1.00 0.00 H new ATOM 554 N GLU A 36 -7.881 2.258 7.050 1.00 0.00 N ATOM 555 CA GLU A 36 -7.202 3.256 7.870 1.00 0.00 C ATOM 556 C GLU A 36 -5.932 2.682 8.498 1.00 0.00 C ATOM 557 O GLU A 36 -4.979 3.414 8.764 1.00 0.00 O ATOM 558 CB GLU A 36 -8.143 3.762 8.966 1.00 0.00 C ATOM 559 CG GLU A 36 -7.502 4.763 9.915 1.00 0.00 C ATOM 560 CD GLU A 36 -8.278 4.921 11.207 1.00 0.00 C ATOM 561 OE1 GLU A 36 -8.427 3.918 11.937 1.00 0.00 O ATOM 562 OE2 GLU A 36 -8.738 6.047 11.489 1.00 0.00 O ATOM 0 H GLU A 36 -8.773 1.939 7.429 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.918 4.088 7.225 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.013 4.224 8.499 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.505 2.910 9.542 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.486 4.442 10.143 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.427 5.731 9.420 1.00 0.00 H new ATOM 569 N LYS A 37 -5.929 1.375 8.738 1.00 0.00 N ATOM 570 CA LYS A 37 -4.777 0.715 9.343 1.00 0.00 C ATOM 571 C LYS A 37 -3.791 0.230 8.285 1.00 0.00 C ATOM 572 O LYS A 37 -2.609 0.037 8.570 1.00 0.00 O ATOM 573 CB LYS A 37 -5.233 -0.461 10.207 1.00 0.00 C ATOM 574 CG LYS A 37 -6.109 -0.051 11.380 1.00 0.00 C ATOM 575 CD LYS A 37 -7.586 -0.185 11.045 1.00 0.00 C ATOM 576 CE LYS A 37 -7.989 -1.641 10.875 1.00 0.00 C ATOM 577 NZ LYS A 37 -8.633 -2.186 12.103 1.00 0.00 N ATOM 0 H LYS A 37 -6.709 0.753 8.524 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.268 1.447 9.970 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.782 -1.167 9.584 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.355 -0.985 10.586 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.873 -0.670 12.246 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.890 0.980 11.657 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.182 0.269 11.837 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.803 0.363 10.128 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.676 -1.732 10.034 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.108 -2.236 10.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.893 -3.181 11.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.968 -2.123 12.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.488 -1.635 12.320 1.00 0.00 H new ATOM 591 N ASP A 38 -4.276 0.037 7.063 1.00 0.00 N ATOM 592 CA ASP A 38 -3.421 -0.423 5.975 1.00 0.00 C ATOM 593 C ASP A 38 -2.612 0.734 5.405 1.00 0.00 C ATOM 594 O ASP A 38 -1.411 0.607 5.167 1.00 0.00 O ATOM 595 CB ASP A 38 -4.260 -1.072 4.873 1.00 0.00 C ATOM 596 CG ASP A 38 -4.437 -2.564 5.082 1.00 0.00 C ATOM 597 OD1 ASP A 38 -3.694 -3.142 5.901 1.00 0.00 O ATOM 598 OD2 ASP A 38 -5.322 -3.154 4.425 1.00 0.00 O ATOM 0 H ASP A 38 -5.250 0.191 6.802 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.731 -1.167 6.374 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.239 -0.594 4.837 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.785 -0.897 3.908 1.00 0.00 H new ATOM 603 N ALA A 39 -3.274 1.864 5.195 1.00 0.00 N ATOM 604 CA ALA A 39 -2.613 3.048 4.662 1.00 0.00 C ATOM 605 C ALA A 39 -1.578 3.581 5.647 1.00 0.00 C ATOM 606 O ALA A 39 -0.625 4.255 5.255 1.00 0.00 O ATOM 607 CB ALA A 39 -3.637 4.123 4.333 1.00 0.00 C ATOM 0 H ALA A 39 -4.269 1.986 5.386 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.096 2.767 3.745 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.128 5.001 3.936 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.338 3.743 3.590 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.180 4.397 5.237 1.00 0.00 H new ATOM 613 N TYR A 40 -1.771 3.276 6.928 1.00 0.00 N ATOM 614 CA TYR A 40 -0.851 3.726 7.967 1.00 0.00 C ATOM 615 C TYR A 40 0.512 3.060 7.813 1.00 0.00 C ATOM 616 O TYR A 40 1.530 3.736 7.658 1.00 0.00 O ATOM 617 CB TYR A 40 -1.429 3.421 9.349 1.00 0.00 C ATOM 618 CG TYR A 40 -0.524 3.834 10.488 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.282 5.174 10.755 1.00 0.00 C ATOM 620 CD2 TYR A 40 0.086 2.881 11.294 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.545 5.556 11.793 1.00 0.00 C ATOM 622 CE2 TYR A 40 0.914 3.254 12.335 1.00 0.00 C ATOM 623 CZ TYR A 40 1.140 4.593 12.581 1.00 0.00 C ATOM 624 OH TYR A 40 1.965 4.969 13.617 1.00 0.00 O ATOM 0 H TYR A 40 -2.555 2.720 7.270 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.720 4.803 7.863 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.387 3.931 9.454 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.627 2.352 9.423 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.748 5.931 10.141 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.090 1.833 11.104 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.725 6.603 11.987 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.382 2.502 12.953 1.00 0.00 H new ATOM 0 HH TYR A 40 2.302 4.170 14.073 1.00 0.00 H new ATOM 634 N ARG A 41 0.527 1.731 7.859 1.00 0.00 N ATOM 635 CA ARG A 41 1.767 0.973 7.726 1.00 0.00 C ATOM 636 C ARG A 41 2.466 1.298 6.411 1.00 0.00 C ATOM 637 O ARG A 41 3.694 1.369 6.349 1.00 0.00 O ATOM 638 CB ARG A 41 1.484 -0.528 7.808 1.00 0.00 C ATOM 639 CG ARG A 41 0.766 -0.944 9.079 1.00 0.00 C ATOM 640 CD ARG A 41 0.191 -2.347 8.958 1.00 0.00 C ATOM 641 NE ARG A 41 -1.253 -2.330 8.735 1.00 0.00 N ATOM 642 CZ ARG A 41 -2.005 -3.426 8.662 1.00 0.00 C ATOM 643 NH1 ARG A 41 -1.455 -4.628 8.794 1.00 0.00 N ATOM 644 NH2 ARG A 41 -3.311 -3.322 8.459 1.00 0.00 N ATOM 0 H ARG A 41 -0.306 1.157 7.987 1.00 0.00 H new ATOM 0 HA ARG A 41 2.426 1.257 8.547 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.883 -0.823 6.948 1.00 0.00 H new ATOM 0 HB3 ARG A 41 2.427 -1.071 7.739 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.459 -0.904 9.920 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.036 -0.238 9.293 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.679 -2.869 8.135 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.411 -2.908 9.866 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.712 -1.425 8.629 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.451 -4.715 8.952 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -2.037 -5.464 8.737 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.740 -2.402 8.359 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.887 -4.162 8.403 1.00 0.00 H new ATOM 658 N LEU A 42 1.677 1.491 5.358 1.00 0.00 N ATOM 659 CA LEU A 42 2.218 1.805 4.039 1.00 0.00 C ATOM 660 C LEU A 42 3.147 3.013 4.101 1.00 0.00 C ATOM 661 O LEU A 42 4.285 2.956 3.635 1.00 0.00 O ATOM 662 CB LEU A 42 1.082 2.072 3.051 1.00 0.00 C ATOM 663 CG LEU A 42 0.464 0.823 2.421 1.00 0.00 C ATOM 664 CD1 LEU A 42 -0.737 1.195 1.567 1.00 0.00 C ATOM 665 CD2 LEU A 42 1.499 0.077 1.593 1.00 0.00 C ATOM 0 H LEU A 42 0.659 1.435 5.393 1.00 0.00 H new ATOM 0 HA LEU A 42 2.795 0.945 3.698 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.297 2.627 3.565 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.457 2.714 2.254 1.00 0.00 H new ATOM 0 HG LEU A 42 0.125 0.165 3.221 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.164 0.294 1.127 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.487 1.686 2.188 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.423 1.873 0.773 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.042 -0.809 1.152 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.868 0.728 0.800 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.329 -0.223 2.233 1.00 0.00 H new ATOM 677 N GLU A 43 2.657 4.106 4.680 1.00 0.00 N ATOM 678 CA GLU A 43 3.442 5.330 4.804 1.00 0.00 C ATOM 679 C GLU A 43 4.820 5.044 5.395 1.00 0.00 C ATOM 680 O GLU A 43 5.792 5.739 5.095 1.00 0.00 O ATOM 681 CB GLU A 43 2.703 6.348 5.675 1.00 0.00 C ATOM 682 CG GLU A 43 3.437 7.670 5.820 1.00 0.00 C ATOM 683 CD GLU A 43 2.726 8.633 6.753 1.00 0.00 C ATOM 684 OE1 GLU A 43 2.213 8.176 7.796 1.00 0.00 O ATOM 685 OE2 GLU A 43 2.683 9.840 6.440 1.00 0.00 O ATOM 0 H GLU A 43 1.717 4.169 5.072 1.00 0.00 H new ATOM 0 HA GLU A 43 3.577 5.744 3.805 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.718 6.534 5.246 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.544 5.920 6.665 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.443 7.483 6.195 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.543 8.132 4.839 1.00 0.00 H new ATOM 692 N ILE A 44 4.897 4.017 6.233 1.00 0.00 N ATOM 693 CA ILE A 44 6.155 3.637 6.865 1.00 0.00 C ATOM 694 C ILE A 44 6.923 2.646 5.998 1.00 0.00 C ATOM 695 O ILE A 44 8.135 2.772 5.816 1.00 0.00 O ATOM 696 CB ILE A 44 5.919 3.017 8.254 1.00 0.00 C ATOM 697 CG1 ILE A 44 5.034 3.948 9.096 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.253 2.749 8.942 1.00 0.00 C ATOM 699 CD1 ILE A 44 5.272 3.850 10.588 1.00 0.00 C ATOM 0 H ILE A 44 4.102 3.432 6.491 1.00 0.00 H new ATOM 0 HA ILE A 44 6.743 4.547 6.980 1.00 0.00 H new ATOM 0 HB ILE A 44 5.402 2.064 8.143 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.204 4.977 8.779 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.988 3.720 8.891 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.074 2.310 9.924 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.842 2.059 8.338 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.798 3.686 9.057 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.607 4.539 11.109 1.00 0.00 H new ATOM 0 HD12 ILE A 44 5.073 2.832 10.922 1.00 0.00 H new ATOM 0 HD13 ILE A 44 6.308 4.108 10.809 1.00 0.00 H new ATOM 711 N VAL A 45 6.212 1.657 5.468 1.00 0.00 N ATOM 712 CA VAL A 45 6.821 0.640 4.621 1.00 0.00 C ATOM 713 C VAL A 45 7.351 1.236 3.320 1.00 0.00 C ATOM 714 O VAL A 45 8.212 0.649 2.666 1.00 0.00 O ATOM 715 CB VAL A 45 5.829 -0.476 4.287 1.00 0.00 C ATOM 716 CG1 VAL A 45 6.526 -1.615 3.556 1.00 0.00 C ATOM 717 CG2 VAL A 45 5.138 -0.979 5.548 1.00 0.00 C ATOM 0 H VAL A 45 5.209 1.538 5.611 1.00 0.00 H new ATOM 0 HA VAL A 45 7.654 0.224 5.188 1.00 0.00 H new ATOM 0 HB VAL A 45 5.065 -0.068 3.625 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.803 -2.398 3.328 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.960 -1.241 2.629 1.00 0.00 H new ATOM 0 HG13 VAL A 45 7.315 -2.023 4.187 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.437 -1.772 5.287 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.884 -1.368 6.241 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.598 -0.158 6.019 1.00 0.00 H new ATOM 727 N THR A 46 6.831 2.401 2.946 1.00 0.00 N ATOM 728 CA THR A 46 7.248 3.068 1.722 1.00 0.00 C ATOM 729 C THR A 46 8.388 4.052 1.987 1.00 0.00 C ATOM 730 O THR A 46 8.587 5.000 1.227 1.00 0.00 O ATOM 731 CB THR A 46 6.062 3.801 1.102 1.00 0.00 C ATOM 732 OG1 THR A 46 5.355 4.533 2.086 1.00 0.00 O ATOM 733 CG2 THR A 46 5.077 2.876 0.418 1.00 0.00 C ATOM 0 H THR A 46 6.118 2.902 3.476 1.00 0.00 H new ATOM 0 HA THR A 46 7.611 2.309 1.029 1.00 0.00 H new ATOM 0 HB THR A 46 6.492 4.464 0.351 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.650 3.970 2.469 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.259 3.462 -0.001 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.582 2.334 -0.382 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.681 2.166 1.144 1.00 0.00 H new ATOM 741 N ALA A 47 9.133 3.824 3.065 1.00 0.00 N ATOM 742 CA ALA A 47 10.249 4.692 3.421 1.00 0.00 C ATOM 743 C ALA A 47 9.792 6.139 3.572 1.00 0.00 C ATOM 744 O ALA A 47 10.552 7.072 3.309 1.00 0.00 O ATOM 745 CB ALA A 47 11.350 4.591 2.377 1.00 0.00 C ATOM 0 H ALA A 47 8.983 3.045 3.707 1.00 0.00 H new ATOM 0 HA ALA A 47 10.643 4.360 4.382 1.00 0.00 H new ATOM 0 HB1 ALA A 47 12.177 5.244 2.656 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.704 3.562 2.320 1.00 0.00 H new ATOM 0 HB3 ALA A 47 10.959 4.894 1.406 1.00 0.00 H new ATOM 751 N GLY A 48 8.546 6.320 3.998 1.00 0.00 N ATOM 752 CA GLY A 48 8.010 7.656 4.175 1.00 0.00 C ATOM 753 C GLY A 48 7.762 8.362 2.856 1.00 0.00 C ATOM 754 O GLY A 48 7.769 9.591 2.793 1.00 0.00 O ATOM 0 H GLY A 48 7.898 5.565 4.224 1.00 0.00 H new ATOM 0 HA2 GLY A 48 7.076 7.598 4.734 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.704 8.246 4.774 1.00 0.00 H new ATOM 758 N ALA A 49 7.541 7.584 1.802 1.00 0.00 N ATOM 759 CA ALA A 49 7.289 8.142 0.479 1.00 0.00 C ATOM 760 C ALA A 49 5.895 8.755 0.401 1.00 0.00 C ATOM 761 O ALA A 49 5.738 9.921 0.037 1.00 0.00 O ATOM 762 CB ALA A 49 7.459 7.072 -0.587 1.00 0.00 C ATOM 0 H ALA A 49 7.531 6.565 1.838 1.00 0.00 H new ATOM 0 HA ALA A 49 8.017 8.934 0.300 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.268 7.504 -1.569 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.477 6.683 -0.553 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.755 6.261 -0.404 1.00 0.00 H new ATOM 768 N LEU A 50 4.887 7.961 0.745 1.00 0.00 N ATOM 769 CA LEU A 50 3.504 8.425 0.716 1.00 0.00 C ATOM 770 C LEU A 50 3.182 9.247 1.959 1.00 0.00 C ATOM 771 O LEU A 50 3.926 9.227 2.939 1.00 0.00 O ATOM 772 CB LEU A 50 2.548 7.233 0.614 1.00 0.00 C ATOM 773 CG LEU A 50 2.715 6.372 -0.638 1.00 0.00 C ATOM 774 CD1 LEU A 50 1.939 5.071 -0.499 1.00 0.00 C ATOM 775 CD2 LEU A 50 2.262 7.136 -1.873 1.00 0.00 C ATOM 0 H LEU A 50 5.001 6.993 1.047 1.00 0.00 H new ATOM 0 HA LEU A 50 3.376 9.060 -0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.685 6.601 1.491 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.524 7.605 0.646 1.00 0.00 H new ATOM 0 HG LEU A 50 3.772 6.130 -0.752 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.070 4.471 -1.400 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.310 4.517 0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.881 5.292 -0.361 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.388 6.509 -2.755 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.212 7.408 -1.768 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.862 8.040 -1.982 1.00 0.00 H new ATOM 787 N LYS A 51 2.067 9.970 1.913 1.00 0.00 N ATOM 788 CA LYS A 51 1.646 10.800 3.035 1.00 0.00 C ATOM 789 C LYS A 51 0.245 10.419 3.499 1.00 0.00 C ATOM 790 O LYS A 51 -0.716 10.490 2.732 1.00 0.00 O ATOM 791 CB LYS A 51 1.683 12.279 2.646 1.00 0.00 C ATOM 792 CG LYS A 51 1.553 13.222 3.831 1.00 0.00 C ATOM 793 CD LYS A 51 2.804 13.208 4.694 1.00 0.00 C ATOM 794 CE LYS A 51 2.558 13.861 6.045 1.00 0.00 C ATOM 795 NZ LYS A 51 3.708 14.704 6.472 1.00 0.00 N ATOM 0 H LYS A 51 1.439 9.997 1.110 1.00 0.00 H new ATOM 0 HA LYS A 51 2.340 10.631 3.859 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.619 12.487 2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.877 12.481 1.941 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.368 14.235 3.473 1.00 0.00 H new ATOM 0 HG3 LYS A 51 0.691 12.935 4.433 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.134 12.180 4.841 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.609 13.731 4.178 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.658 14.474 5.993 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.376 13.090 6.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.501 15.131 7.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.562 14.115 6.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.866 15.456 5.771 1.00 0.00 H new ATOM 809 N TYR A 52 0.133 10.011 4.760 1.00 0.00 N ATOM 810 CA TYR A 52 -1.152 9.618 5.325 1.00 0.00 C ATOM 811 C TYR A 52 -1.982 10.841 5.699 1.00 0.00 C ATOM 812 O TYR A 52 -1.554 11.674 6.499 1.00 0.00 O ATOM 813 CB TYR A 52 -0.941 8.736 6.558 1.00 0.00 C ATOM 814 CG TYR A 52 -2.189 8.008 7.004 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.282 8.702 7.505 1.00 0.00 C ATOM 816 CD2 TYR A 52 -2.271 6.623 6.926 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.421 8.039 7.917 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.407 5.952 7.336 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.479 6.664 7.829 1.00 0.00 C ATOM 820 OH TYR A 52 -5.611 6.000 8.237 1.00 0.00 O ATOM 0 H TYR A 52 0.917 9.944 5.409 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.694 9.052 4.568 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.162 8.005 6.342 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.579 9.355 7.379 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.241 9.779 7.574 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.433 6.062 6.539 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.262 8.594 8.306 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.455 4.875 7.270 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.389 6.356 7.760 1.00 0.00 H new ATOM 830 N GLN A 53 -3.174 10.940 5.120 1.00 0.00 N ATOM 831 CA GLN A 53 -4.067 12.059 5.395 1.00 0.00 C ATOM 832 C GLN A 53 -5.305 11.588 6.149 1.00 0.00 C ATOM 833 O GLN A 53 -5.971 10.640 5.735 1.00 0.00 O ATOM 834 CB GLN A 53 -4.480 12.745 4.091 1.00 0.00 C ATOM 835 CG GLN A 53 -3.320 12.992 3.138 1.00 0.00 C ATOM 836 CD GLN A 53 -3.003 14.465 2.976 1.00 0.00 C ATOM 837 OE1 GLN A 53 -3.792 15.224 2.413 1.00 0.00 O ATOM 838 NE2 GLN A 53 -1.841 14.878 3.468 1.00 0.00 N ATOM 0 H GLN A 53 -3.544 10.259 4.457 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.531 12.776 6.018 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.228 12.131 3.588 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.955 13.697 4.326 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -2.435 12.472 3.506 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.558 12.566 2.163 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.217 14.215 3.927 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -1.572 15.859 3.387 1.00 0.00 H new ATOM 847 N GLU A 54 -5.605 12.252 7.261 1.00 0.00 N ATOM 848 CA GLU A 54 -6.763 11.896 8.076 1.00 0.00 C ATOM 849 C GLU A 54 -8.010 12.661 7.634 1.00 0.00 C ATOM 850 O GLU A 54 -8.830 13.060 8.460 1.00 0.00 O ATOM 851 CB GLU A 54 -6.472 12.174 9.555 1.00 0.00 C ATOM 852 CG GLU A 54 -6.129 10.926 10.351 1.00 0.00 C ATOM 853 CD GLU A 54 -5.213 11.216 11.523 1.00 0.00 C ATOM 854 OE1 GLU A 54 -5.156 12.387 11.957 1.00 0.00 O ATOM 855 OE2 GLU A 54 -4.553 10.274 12.009 1.00 0.00 O ATOM 0 H GLU A 54 -5.063 13.039 7.619 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.955 10.832 7.941 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.645 12.880 9.628 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.341 12.654 10.004 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.048 10.469 10.717 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.652 10.199 9.693 1.00 0.00 H new ATOM 862 N ASN A 55 -8.150 12.857 6.326 1.00 0.00 N ATOM 863 CA ASN A 55 -9.300 13.568 5.783 1.00 0.00 C ATOM 864 C ASN A 55 -10.430 12.598 5.471 1.00 0.00 C ATOM 865 O ASN A 55 -11.610 12.944 5.578 1.00 0.00 O ATOM 866 CB ASN A 55 -8.905 14.332 4.519 1.00 0.00 C ATOM 867 CG ASN A 55 -8.386 13.415 3.429 1.00 0.00 C ATOM 868 OD1 ASN A 55 -7.177 13.254 3.259 1.00 0.00 O ATOM 869 ND2 ASN A 55 -9.300 12.808 2.681 1.00 0.00 N ATOM 0 H ASN A 55 -7.483 12.534 5.625 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.647 14.279 6.532 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -9.768 14.883 4.146 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -8.140 15.068 4.766 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -9.010 12.180 1.931 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -10.292 12.970 2.856 1.00 0.00 H new ATOM 876 N ALA A 56 -10.070 11.379 5.088 1.00 0.00 N ATOM 877 CA ALA A 56 -11.050 10.353 4.761 1.00 0.00 C ATOM 878 C ALA A 56 -11.200 9.350 5.902 1.00 0.00 C ATOM 879 O ALA A 56 -12.230 8.690 6.030 1.00 0.00 O ATOM 880 CB ALA A 56 -10.660 9.640 3.475 1.00 0.00 C ATOM 0 H ALA A 56 -9.100 11.077 4.996 1.00 0.00 H new ATOM 0 HA ALA A 56 -12.013 10.841 4.614 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -11.402 8.876 3.243 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -10.614 10.361 2.659 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.684 9.172 3.600 1.00 0.00 H new ATOM 886 N TYR A 57 -10.160 9.240 6.728 1.00 0.00 N ATOM 887 CA TYR A 57 -10.180 8.316 7.859 1.00 0.00 C ATOM 888 C TYR A 57 -10.640 9.014 9.134 1.00 0.00 C ATOM 889 O TYR A 57 -10.410 8.520 10.239 1.00 0.00 O ATOM 890 CB TYR A 57 -8.791 7.719 8.078 1.00 0.00 C ATOM 891 CG TYR A 57 -8.071 7.355 6.799 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.488 6.276 6.029 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.975 8.088 6.361 1.00 0.00 C ATOM 894 CE1 TYR A 57 -7.834 5.938 4.860 1.00 0.00 C ATOM 895 CE2 TYR A 57 -6.315 7.757 5.193 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.749 6.682 4.446 1.00 0.00 C ATOM 897 OH TYR A 57 -6.093 6.348 3.283 1.00 0.00 O ATOM 0 H TYR A 57 -9.298 9.777 6.635 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.887 7.520 7.625 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.183 8.432 8.635 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -8.883 6.827 8.698 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.338 5.692 6.350 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.633 8.931 6.943 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -8.170 5.096 4.274 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.464 8.337 4.867 1.00 0.00 H new ATOM 0 HH TYR A 57 -6.725 5.937 2.657 1.00 0.00 H new ATOM 907 N ARG A 58 -11.300 10.159 8.980 1.00 0.00 N ATOM 908 CA ARG A 58 -11.800 10.916 10.126 1.00 0.00 C ATOM 909 C ARG A 58 -13.280 10.630 10.367 1.00 0.00 C ATOM 910 O ARG A 58 -14.070 11.545 10.578 1.00 0.00 O ATOM 911 CB ARG A 58 -11.580 12.415 9.905 1.00 0.00 C ATOM 912 CG ARG A 58 -12.060 12.903 8.543 1.00 0.00 C ATOM 913 CD ARG A 58 -12.950 14.129 8.663 1.00 0.00 C ATOM 914 NE ARG A 58 -14.270 13.901 8.087 1.00 0.00 N ATOM 915 CZ ARG A 58 -15.190 14.854 7.926 1.00 0.00 C ATOM 916 NH1 ARG A 58 -14.930 16.102 8.298 1.00 0.00 N ATOM 917 NH2 ARG A 58 -16.360 14.561 7.392 1.00 0.00 N ATOM 0 H ARG A 58 -11.501 10.583 8.074 1.00 0.00 H new ATOM 0 HA ARG A 58 -11.245 10.602 11.010 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -12.100 12.970 10.686 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.518 12.638 10.009 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.199 13.139 7.918 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -12.608 12.104 8.043 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -13.054 14.401 9.713 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.476 14.972 8.161 1.00 0.00 H new ATOM 0 HE ARG A 58 -14.505 12.954 7.789 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.025 16.334 8.708 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -15.635 16.829 8.174 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -16.563 13.605 7.101 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -17.062 15.291 7.270 1.00 0.00 H new ATOM 931 N GLN A 59 -13.640 9.350 10.332 1.00 0.00 N ATOM 932 CA GLN A 59 -15.020 8.941 10.546 1.00 0.00 C ATOM 933 C GLN A 59 -15.120 7.922 11.677 1.00 0.00 C ATOM 934 O GLN A 59 -15.980 7.042 11.660 1.00 0.00 O ATOM 935 CB GLN A 59 -15.600 8.350 9.260 1.00 0.00 C ATOM 936 CG GLN A 59 -17.120 8.259 9.264 1.00 0.00 C ATOM 937 CD GLN A 59 -17.710 8.396 7.876 1.00 0.00 C ATOM 938 OE1 GLN A 59 -18.560 9.260 7.632 1.00 0.00 O ATOM 939 NE2 GLN A 59 -17.280 7.541 6.959 1.00 0.00 N ATOM 0 H GLN A 59 -12.994 8.580 10.157 1.00 0.00 H new ATOM 0 HA GLN A 59 -15.595 9.823 10.827 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -15.283 8.960 8.414 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -15.185 7.354 9.108 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -17.423 7.303 9.692 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -17.526 9.039 9.907 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -16.577 6.843 7.202 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -17.652 7.581 6.010 1.00 0.00 H new ATOM 948 N ALA A 60 -14.230 8.048 12.659 1.00 0.00 N ATOM 949 CA ALA A 60 -14.220 7.138 13.797 1.00 0.00 C ATOM 950 C ALA A 60 -13.810 7.863 15.074 1.00 0.00 C ATOM 951 O ALA A 60 -13.170 7.282 15.954 1.00 0.00 O ATOM 952 CB ALA A 60 -13.280 5.970 13.529 1.00 0.00 C ATOM 0 H ALA A 60 -13.510 8.770 12.688 1.00 0.00 H new ATOM 0 HA ALA A 60 -15.231 6.755 13.934 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -13.282 5.297 14.387 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -13.615 5.430 12.644 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -12.270 6.346 13.365 1.00 0.00 H new ATOM 958 N ALA A 61 -14.180 9.135 15.171 1.00 0.00 N ATOM 959 CA ALA A 61 -13.860 9.940 16.342 1.00 0.00 C ATOM 960 C ALA A 61 -14.950 10.966 16.624 1.00 0.00 C ATOM 961 O ALA A 61 -15.510 11.510 15.653 1.00 0.00 O ATOM 962 CB ALA A 61 -12.520 10.633 16.148 1.00 0.00 C ATOM 963 OXT ALA A 61 -15.230 11.216 17.816 1.00 0.00 O ATOM 0 H ALA A 61 -14.703 9.631 14.450 1.00 0.00 H new ATOM 0 HA ALA A 61 -13.797 9.275 17.203 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -12.290 11.232 17.029 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -11.741 9.885 16.004 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -12.568 11.279 15.272 1.00 0.00 H new TER 969 ALA A 61