USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 302 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 25 THR OG1 : rot 180:sc= 0.0505 USER MOD Set 1.2: A 28 SER OG : rot 121:sc= 0.32 USER MOD Single : A 1 ALA N :NH3+ -114:sc= 0.0689 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 96:sc= 1.11 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0691 USER MOD Single : A 12 GLN : amide:sc= -0.289 X(o=-0.29,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -127:sc= -1.42 (180deg=-3.19!) USER MOD Single : A 20 THR OG1 : rot 80:sc= 0.884 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 56:sc= 1.21 USER MOD Single : A 29 SER OG : rot -34:sc= 0.438 USER MOD Single : A 30 HIS : no HE2:sc= -1.6 X(o=-1.6,f=-2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.433 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.062 11.182 2.248 1.00 0.00 N ATOM 2 CA ALA A 1 15.688 11.625 0.880 1.00 0.00 C ATOM 3 C ALA A 1 14.198 11.420 0.627 1.00 0.00 C ATOM 4 O ALA A 1 13.528 10.693 1.359 1.00 0.00 O ATOM 5 CB ALA A 1 16.507 10.874 -0.159 1.00 0.00 C ATOM 0 H1 ALA A 1 16.362 12.004 2.809 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.242 10.732 2.703 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.844 10.499 2.190 1.00 0.00 H new ATOM 0 HA ALA A 1 15.903 12.690 0.797 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.223 11.208 -1.157 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.567 11.071 0.002 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.319 9.804 -0.067 1.00 0.00 H new ATOM 13 N MET A 2 13.687 12.066 -0.416 1.00 0.00 N ATOM 14 CA MET A 2 12.275 11.955 -0.766 1.00 0.00 C ATOM 15 C MET A 2 12.103 11.733 -2.265 1.00 0.00 C ATOM 16 O MET A 2 11.151 12.226 -2.871 1.00 0.00 O ATOM 17 CB MET A 2 11.521 13.214 -0.335 1.00 0.00 C ATOM 18 CG MET A 2 12.143 14.502 -0.848 1.00 0.00 C ATOM 19 SD MET A 2 12.019 15.854 0.338 1.00 0.00 S ATOM 20 CE MET A 2 10.313 16.349 0.110 1.00 0.00 C ATOM 0 H MET A 2 14.229 12.671 -1.033 1.00 0.00 H new ATOM 0 HA MET A 2 11.862 11.095 -0.240 1.00 0.00 H new ATOM 0 HB2 MET A 2 10.492 13.151 -0.690 1.00 0.00 H new ATOM 0 HB3 MET A 2 11.481 13.248 0.754 1.00 0.00 H new ATOM 0 HG2 MET A 2 13.193 14.325 -1.083 1.00 0.00 H new ATOM 0 HG3 MET A 2 11.653 14.793 -1.777 1.00 0.00 H new ATOM 0 HE1 MET A 2 10.083 17.180 0.777 1.00 0.00 H new ATOM 0 HE2 MET A 2 10.159 16.660 -0.923 1.00 0.00 H new ATOM 0 HE3 MET A 2 9.657 15.509 0.337 1.00 0.00 H new ATOM 30 N ASP A 3 13.030 10.988 -2.859 1.00 0.00 N ATOM 31 CA ASP A 3 12.980 10.701 -4.287 1.00 0.00 C ATOM 32 C ASP A 3 12.301 9.360 -4.549 1.00 0.00 C ATOM 33 O ASP A 3 12.851 8.303 -4.241 1.00 0.00 O ATOM 34 CB ASP A 3 14.392 10.694 -4.877 1.00 0.00 C ATOM 35 CG ASP A 3 14.417 11.150 -6.322 1.00 0.00 C ATOM 36 OD1 ASP A 3 13.798 10.472 -7.170 1.00 0.00 O ATOM 37 OD2 ASP A 3 15.055 12.185 -6.608 1.00 0.00 O ATOM 0 H ASP A 3 13.825 10.572 -2.373 1.00 0.00 H new ATOM 0 HA ASP A 3 12.396 11.485 -4.769 1.00 0.00 H new ATOM 0 HB2 ASP A 3 15.034 11.344 -4.283 1.00 0.00 H new ATOM 0 HB3 ASP A 3 14.806 9.688 -4.809 1.00 0.00 H new ATOM 42 N CYS A 4 11.102 9.412 -5.120 1.00 0.00 N ATOM 43 CA CYS A 4 10.347 8.202 -5.424 1.00 0.00 C ATOM 44 C CYS A 4 10.058 7.408 -4.155 1.00 0.00 C ATOM 45 O CYS A 4 10.953 6.787 -3.581 1.00 0.00 O ATOM 46 CB CYS A 4 11.117 7.332 -6.419 1.00 0.00 C ATOM 47 SG CYS A 4 10.057 6.280 -7.463 1.00 0.00 S ATOM 0 H CYS A 4 10.632 10.279 -5.381 1.00 0.00 H new ATOM 0 HA CYS A 4 9.398 8.499 -5.870 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.716 7.977 -7.062 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.811 6.697 -5.869 1.00 0.00 H new ATOM 52 N THR A 5 8.802 7.432 -3.721 1.00 0.00 N ATOM 53 CA THR A 5 8.394 6.713 -2.519 1.00 0.00 C ATOM 54 C THR A 5 8.648 5.217 -2.668 1.00 0.00 C ATOM 55 O THR A 5 8.777 4.706 -3.780 1.00 0.00 O ATOM 56 CB THR A 5 6.914 6.965 -2.227 1.00 0.00 C ATOM 57 OG1 THR A 5 6.154 6.928 -3.422 1.00 0.00 O ATOM 58 CG2 THR A 5 6.654 8.297 -1.558 1.00 0.00 C ATOM 0 H THR A 5 8.049 7.941 -4.184 1.00 0.00 H new ATOM 0 HA THR A 5 8.990 7.083 -1.684 1.00 0.00 H new ATOM 0 HB THR A 5 6.615 6.170 -1.544 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.773 6.033 -3.540 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.585 8.412 -1.379 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.187 8.337 -0.608 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.002 9.103 -2.204 1.00 0.00 H new ATOM 66 N THR A 6 8.719 4.519 -1.539 1.00 0.00 N ATOM 67 CA THR A 6 8.957 3.080 -1.543 1.00 0.00 C ATOM 68 C THR A 6 8.231 2.405 -0.385 1.00 0.00 C ATOM 69 O THR A 6 8.170 2.942 0.721 1.00 0.00 O ATOM 70 CB THR A 6 10.457 2.791 -1.459 1.00 0.00 C ATOM 71 OG1 THR A 6 11.208 3.897 -1.925 1.00 0.00 O ATOM 72 CG2 THR A 6 10.878 1.579 -2.262 1.00 0.00 C ATOM 0 H THR A 6 8.615 4.927 -0.610 1.00 0.00 H new ATOM 0 HA THR A 6 8.567 2.675 -2.477 1.00 0.00 H new ATOM 0 HB THR A 6 10.655 2.596 -0.405 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.164 3.693 -1.862 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.953 1.430 -2.159 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.353 0.698 -1.893 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.632 1.735 -3.312 1.00 0.00 H new ATOM 80 N GLY A 7 7.682 1.223 -0.646 1.00 0.00 N ATOM 81 CA GLY A 7 6.968 0.493 0.385 1.00 0.00 C ATOM 82 C GLY A 7 6.303 -0.763 -0.147 1.00 0.00 C ATOM 83 O GLY A 7 6.647 -1.237 -1.230 1.00 0.00 O ATOM 0 H GLY A 7 7.719 0.758 -1.553 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.662 0.223 1.181 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.212 1.141 0.827 1.00 0.00 H new ATOM 87 N PRO A 8 5.339 -1.330 0.598 1.00 0.00 N ATOM 88 CA PRO A 8 4.630 -2.544 0.182 1.00 0.00 C ATOM 89 C PRO A 8 3.704 -2.296 -1.004 1.00 0.00 C ATOM 90 O PRO A 8 3.555 -3.149 -1.878 1.00 0.00 O ATOM 91 CB PRO A 8 3.820 -2.927 1.422 1.00 0.00 C ATOM 92 CG PRO A 8 3.627 -1.647 2.159 1.00 0.00 C ATOM 93 CD PRO A 8 4.865 -0.832 1.903 1.00 0.00 C ATOM 0 HA PRO A 8 5.317 -3.322 -0.151 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.864 -3.374 1.148 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.351 -3.658 2.031 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.737 -1.125 1.808 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.492 -1.827 3.225 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.644 0.235 1.870 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.611 -0.979 2.684 1.00 0.00 H new ATOM 101 N CYS A 9 3.082 -1.121 -1.026 1.00 0.00 N ATOM 102 CA CYS A 9 2.170 -0.759 -2.105 1.00 0.00 C ATOM 103 C CYS A 9 2.873 0.107 -3.145 1.00 0.00 C ATOM 104 O CYS A 9 2.279 1.030 -3.703 1.00 0.00 O ATOM 105 CB CYS A 9 0.954 -0.020 -1.545 1.00 0.00 C ATOM 106 SG CYS A 9 -0.453 0.079 -2.700 1.00 0.00 S ATOM 0 H CYS A 9 3.193 -0.404 -0.309 1.00 0.00 H new ATOM 0 HA CYS A 9 1.837 -1.677 -2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.627 -0.519 -0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.253 0.990 -1.266 1.00 0.00 H new ATOM 111 N CYS A 10 4.142 -0.196 -3.400 1.00 0.00 N ATOM 112 CA CYS A 10 4.927 0.555 -4.373 1.00 0.00 C ATOM 113 C CYS A 10 5.332 -0.332 -5.546 1.00 0.00 C ATOM 114 O CYS A 10 5.896 -1.410 -5.357 1.00 0.00 O ATOM 115 CB CYS A 10 6.173 1.143 -3.709 1.00 0.00 C ATOM 116 SG CYS A 10 6.575 2.836 -4.250 1.00 0.00 S ATOM 0 H CYS A 10 4.648 -0.956 -2.946 1.00 0.00 H new ATOM 0 HA CYS A 10 4.308 1.368 -4.752 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.030 1.143 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.024 0.494 -3.918 1.00 0.00 H new ATOM 121 N ARG A 11 5.041 0.128 -6.758 1.00 0.00 N ATOM 122 CA ARG A 11 5.376 -0.623 -7.962 1.00 0.00 C ATOM 123 C ARG A 11 6.656 -0.090 -8.598 1.00 0.00 C ATOM 124 O ARG A 11 6.625 0.866 -9.372 1.00 0.00 O ATOM 125 CB ARG A 11 4.226 -0.553 -8.969 1.00 0.00 C ATOM 126 CG ARG A 11 4.024 -1.840 -9.752 1.00 0.00 C ATOM 127 CD ARG A 11 3.567 -1.560 -11.175 1.00 0.00 C ATOM 128 NE ARG A 11 3.004 -2.747 -11.813 1.00 0.00 N ATOM 129 CZ ARG A 11 3.730 -3.790 -12.210 1.00 0.00 C ATOM 130 NH1 ARG A 11 5.046 -3.796 -12.037 1.00 0.00 N ATOM 131 NH2 ARG A 11 3.139 -4.830 -12.782 1.00 0.00 N ATOM 0 H ARG A 11 4.574 1.018 -6.933 1.00 0.00 H new ATOM 0 HA ARG A 11 5.538 -1.663 -7.677 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.305 -0.311 -8.439 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.415 0.262 -9.668 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.956 -2.405 -9.772 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.285 -2.462 -9.247 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.821 -0.765 -11.166 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.411 -1.199 -11.762 1.00 0.00 H new ATOM 0 HE ARG A 11 1.996 -2.779 -11.963 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.506 -2.999 -11.598 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.597 -4.598 -12.343 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.128 -4.831 -12.918 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.695 -5.629 -13.086 1.00 0.00 H new ATOM 145 N GLN A 12 7.781 -0.717 -8.264 1.00 0.00 N ATOM 146 CA GLN A 12 9.075 -0.309 -8.801 1.00 0.00 C ATOM 147 C GLN A 12 9.434 1.102 -8.345 1.00 0.00 C ATOM 148 O GLN A 12 10.214 1.283 -7.410 1.00 0.00 O ATOM 149 CB GLN A 12 9.066 -0.382 -10.330 1.00 0.00 C ATOM 150 CG GLN A 12 9.592 -1.699 -10.878 1.00 0.00 C ATOM 151 CD GLN A 12 8.480 -2.641 -11.297 1.00 0.00 C ATOM 152 OE1 GLN A 12 8.153 -3.590 -10.584 1.00 0.00 O ATOM 153 NE2 GLN A 12 7.893 -2.384 -12.460 1.00 0.00 N ATOM 0 H GLN A 12 7.822 -1.510 -7.624 1.00 0.00 H new ATOM 0 HA GLN A 12 9.831 -0.996 -8.419 1.00 0.00 H new ATOM 0 HB2 GLN A 12 8.047 -0.230 -10.687 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.668 0.434 -10.728 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.237 -1.501 -11.734 1.00 0.00 H new ATOM 0 HG3 GLN A 12 10.208 -2.184 -10.120 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.196 -1.586 -13.019 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.139 -2.984 -12.794 1.00 0.00 H new ATOM 162 N CYS A 13 8.861 2.097 -9.010 1.00 0.00 N ATOM 163 CA CYS A 13 9.119 3.492 -8.675 1.00 0.00 C ATOM 164 C CYS A 13 7.894 4.356 -8.961 1.00 0.00 C ATOM 165 O CYS A 13 8.017 5.495 -9.410 1.00 0.00 O ATOM 166 CB CYS A 13 10.321 4.014 -9.463 1.00 0.00 C ATOM 167 SG CYS A 13 11.378 5.168 -8.530 1.00 0.00 S ATOM 0 H CYS A 13 8.213 1.964 -9.786 1.00 0.00 H new ATOM 0 HA CYS A 13 9.340 3.549 -7.609 1.00 0.00 H new ATOM 0 HB2 CYS A 13 10.925 3.167 -9.787 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.963 4.513 -10.363 1.00 0.00 H new ATOM 172 N LYS A 14 6.714 3.806 -8.697 1.00 0.00 N ATOM 173 CA LYS A 14 5.467 4.526 -8.925 1.00 0.00 C ATOM 174 C LYS A 14 4.424 4.156 -7.875 1.00 0.00 C ATOM 175 O LYS A 14 4.257 2.983 -7.539 1.00 0.00 O ATOM 176 CB LYS A 14 4.928 4.223 -10.325 1.00 0.00 C ATOM 177 CG LYS A 14 4.232 5.406 -10.978 1.00 0.00 C ATOM 178 CD LYS A 14 2.777 5.503 -10.548 1.00 0.00 C ATOM 179 CE LYS A 14 2.147 6.808 -11.005 1.00 0.00 C ATOM 180 NZ LYS A 14 1.199 7.352 -9.994 1.00 0.00 N ATOM 0 H LYS A 14 6.595 2.864 -8.325 1.00 0.00 H new ATOM 0 HA LYS A 14 5.673 5.593 -8.845 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.753 3.901 -10.961 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.229 3.389 -10.263 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.753 6.327 -10.714 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.286 5.308 -12.062 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.218 4.664 -10.961 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.711 5.427 -9.463 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.930 7.541 -11.199 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.621 6.647 -11.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.791 8.242 -10.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.437 6.664 -9.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.706 7.530 -9.103 1.00 0.00 H new ATOM 194 N LEU A 15 3.726 5.163 -7.362 1.00 0.00 N ATOM 195 CA LEU A 15 2.699 4.943 -6.350 1.00 0.00 C ATOM 196 C LEU A 15 1.500 4.209 -6.942 1.00 0.00 C ATOM 197 O LEU A 15 0.880 4.681 -7.895 1.00 0.00 O ATOM 198 CB LEU A 15 2.250 6.277 -5.750 1.00 0.00 C ATOM 199 CG LEU A 15 1.799 6.212 -4.290 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.608 7.612 -3.728 1.00 0.00 C ATOM 201 CD2 LEU A 15 0.515 5.406 -4.166 1.00 0.00 C ATOM 0 H LEU A 15 3.852 6.139 -7.630 1.00 0.00 H new ATOM 0 HA LEU A 15 3.128 4.324 -5.562 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.072 6.988 -5.829 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.430 6.670 -6.350 1.00 0.00 H new ATOM 0 HG LEU A 15 2.576 5.713 -3.710 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.287 7.546 -2.688 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.550 8.158 -3.783 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.850 8.137 -4.309 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.208 5.370 -3.121 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.269 5.877 -4.758 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.685 4.393 -4.530 1.00 0.00 H new ATOM 213 N LYS A 16 1.179 3.053 -6.371 1.00 0.00 N ATOM 214 CA LYS A 16 0.054 2.254 -6.842 1.00 0.00 C ATOM 215 C LYS A 16 -1.253 3.037 -6.734 1.00 0.00 C ATOM 216 O LYS A 16 -1.415 3.870 -5.842 1.00 0.00 O ATOM 217 CB LYS A 16 -0.049 0.956 -6.039 1.00 0.00 C ATOM 218 CG LYS A 16 0.742 -0.195 -6.640 1.00 0.00 C ATOM 219 CD LYS A 16 0.405 -1.514 -5.965 1.00 0.00 C ATOM 220 CE LYS A 16 1.640 -2.385 -5.796 1.00 0.00 C ATOM 221 NZ LYS A 16 2.418 -2.497 -7.061 1.00 0.00 N ATOM 0 H LYS A 16 1.682 2.649 -5.581 1.00 0.00 H new ATOM 0 HA LYS A 16 0.227 2.012 -7.891 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.304 1.138 -5.024 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.097 0.666 -5.965 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.530 -0.266 -7.707 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.809 0.004 -6.540 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.042 -1.321 -4.990 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.339 -2.047 -6.557 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.275 -1.967 -5.015 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.340 -3.379 -5.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.574 -3.501 -7.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.888 -2.048 -7.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.336 -2.021 -6.948 1.00 0.00 H new ATOM 235 N PRO A 17 -2.206 2.779 -7.647 1.00 0.00 N ATOM 236 CA PRO A 17 -3.503 3.464 -7.649 1.00 0.00 C ATOM 237 C PRO A 17 -4.199 3.390 -6.294 1.00 0.00 C ATOM 238 O PRO A 17 -4.227 2.337 -5.657 1.00 0.00 O ATOM 239 CB PRO A 17 -4.307 2.704 -8.705 1.00 0.00 C ATOM 240 CG PRO A 17 -3.283 2.115 -9.612 1.00 0.00 C ATOM 241 CD PRO A 17 -2.095 1.801 -8.745 1.00 0.00 C ATOM 0 HA PRO A 17 -3.400 4.529 -7.859 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.925 1.930 -8.250 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.978 3.370 -9.246 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.662 1.215 -10.096 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.014 2.814 -10.404 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.127 0.776 -8.375 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.158 1.914 -9.291 1.00 0.00 H new ATOM 249 N ALA A 18 -4.760 4.514 -5.860 1.00 0.00 N ATOM 250 CA ALA A 18 -5.456 4.576 -4.581 1.00 0.00 C ATOM 251 C ALA A 18 -6.627 3.600 -4.546 1.00 0.00 C ATOM 252 O ALA A 18 -7.678 3.854 -5.133 1.00 0.00 O ATOM 253 CB ALA A 18 -5.940 5.993 -4.312 1.00 0.00 C ATOM 0 H ALA A 18 -4.746 5.394 -6.376 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.754 4.289 -3.799 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.458 6.025 -3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.086 6.670 -4.286 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.623 6.301 -5.104 1.00 0.00 H new ATOM 259 N GLY A 19 -6.437 2.481 -3.855 1.00 0.00 N ATOM 260 CA GLY A 19 -7.486 1.483 -3.757 1.00 0.00 C ATOM 261 C GLY A 19 -6.960 0.069 -3.909 1.00 0.00 C ATOM 262 O GLY A 19 -7.557 -0.880 -3.401 1.00 0.00 O ATOM 0 H GLY A 19 -5.576 2.247 -3.361 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.986 1.579 -2.793 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.236 1.673 -4.525 1.00 0.00 H new ATOM 266 N THR A 20 -5.839 -0.072 -4.610 1.00 0.00 N ATOM 267 CA THR A 20 -5.233 -1.381 -4.828 1.00 0.00 C ATOM 268 C THR A 20 -4.897 -2.054 -3.501 1.00 0.00 C ATOM 269 O THR A 20 -4.573 -1.386 -2.519 1.00 0.00 O ATOM 270 CB THR A 20 -3.969 -1.245 -5.678 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.137 -0.249 -6.671 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.577 -2.529 -6.377 1.00 0.00 C ATOM 0 H THR A 20 -5.332 0.704 -5.036 1.00 0.00 H new ATOM 0 HA THR A 20 -5.954 -2.004 -5.358 1.00 0.00 H new ATOM 0 HB THR A 20 -3.178 -0.975 -4.978 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.003 0.636 -6.272 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.673 -2.363 -6.963 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.391 -3.305 -5.635 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.384 -2.845 -7.038 1.00 0.00 H new ATOM 280 N THR A 21 -4.978 -3.380 -3.479 1.00 0.00 N ATOM 281 CA THR A 21 -4.683 -4.144 -2.272 1.00 0.00 C ATOM 282 C THR A 21 -3.246 -3.909 -1.817 1.00 0.00 C ATOM 283 O THR A 21 -2.378 -3.568 -2.620 1.00 0.00 O ATOM 284 CB THR A 21 -4.914 -5.636 -2.518 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.245 -6.060 -3.693 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.376 -5.998 -2.666 1.00 0.00 C ATOM 0 H THR A 21 -5.245 -3.948 -4.283 1.00 0.00 H new ATOM 0 HA THR A 21 -5.355 -3.804 -1.484 1.00 0.00 H new ATOM 0 HB THR A 21 -4.519 -6.139 -1.636 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.403 -7.017 -3.832 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.470 -7.070 -2.838 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.912 -5.729 -1.756 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.801 -5.456 -3.511 1.00 0.00 H new ATOM 294 N CYS A 22 -3.003 -4.095 -0.524 1.00 0.00 N ATOM 295 CA CYS A 22 -1.671 -3.904 0.039 1.00 0.00 C ATOM 296 C CYS A 22 -1.033 -5.243 0.393 1.00 0.00 C ATOM 297 O CYS A 22 0.098 -5.527 -0.002 1.00 0.00 O ATOM 298 CB CYS A 22 -1.743 -3.016 1.282 1.00 0.00 C ATOM 299 SG CYS A 22 -0.333 -1.876 1.465 1.00 0.00 S ATOM 0 H CYS A 22 -3.711 -4.378 0.154 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.052 -3.415 -0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.664 -2.435 1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.800 -3.651 2.166 1.00 0.00 H new ATOM 304 N TRP A 23 -1.766 -6.063 1.138 1.00 0.00 N ATOM 305 CA TRP A 23 -1.272 -7.374 1.545 1.00 0.00 C ATOM 306 C TRP A 23 -2.416 -8.263 2.021 1.00 0.00 C ATOM 307 O TRP A 23 -2.617 -8.443 3.222 1.00 0.00 O ATOM 308 CB TRP A 23 -0.228 -7.227 2.655 1.00 0.00 C ATOM 309 CG TRP A 23 0.423 -8.522 3.033 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.138 -9.349 2.216 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.417 -9.139 4.325 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.578 -10.443 2.921 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.148 -10.337 4.218 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.134 -8.795 5.563 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.342 -11.191 5.301 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.058 -9.644 6.637 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.791 -10.829 6.500 1.00 0.00 C ATOM 0 H TRP A 23 -2.704 -5.843 1.472 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.807 -7.844 0.679 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.539 -6.524 2.331 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.703 -6.797 3.536 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.330 -9.170 1.168 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.134 -11.209 2.541 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -0.700 -7.882 5.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.907 -12.106 5.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.364 -9.389 7.598 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.924 -11.471 7.358 1.00 0.00 H new ATOM 328 N ARG A 24 -3.164 -8.815 1.072 1.00 0.00 N ATOM 329 CA ARG A 24 -4.289 -9.685 1.393 1.00 0.00 C ATOM 330 C ARG A 24 -3.989 -11.129 1.003 1.00 0.00 C ATOM 331 O ARG A 24 -3.721 -11.425 -0.161 1.00 0.00 O ATOM 332 CB ARG A 24 -5.553 -9.204 0.679 1.00 0.00 C ATOM 333 CG ARG A 24 -6.784 -10.041 0.989 1.00 0.00 C ATOM 334 CD ARG A 24 -7.679 -10.189 -0.231 1.00 0.00 C ATOM 335 NE ARG A 24 -8.031 -8.895 -0.812 1.00 0.00 N ATOM 336 CZ ARG A 24 -8.502 -8.741 -2.048 1.00 0.00 C ATOM 337 NH1 ARG A 24 -8.679 -9.795 -2.834 1.00 0.00 N ATOM 338 NH2 ARG A 24 -8.797 -7.529 -2.498 1.00 0.00 N ATOM 0 H ARG A 24 -3.011 -8.675 0.073 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.451 -9.645 2.470 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.747 -8.169 0.960 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.379 -9.214 -0.397 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.477 -11.027 1.338 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.346 -9.577 1.800 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.173 -10.797 -0.980 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.589 -10.720 0.049 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.909 -8.061 -0.237 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.454 -10.729 -2.492 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.040 -9.671 -3.780 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.663 -6.715 -1.897 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.158 -7.410 -3.445 1.00 0.00 H new ATOM 352 N THR A 25 -4.037 -12.024 1.985 1.00 0.00 N ATOM 353 CA THR A 25 -3.771 -13.437 1.744 1.00 0.00 C ATOM 354 C THR A 25 -5.073 -14.219 1.606 1.00 0.00 C ATOM 355 O THR A 25 -5.166 -15.155 0.811 1.00 0.00 O ATOM 356 CB THR A 25 -2.929 -14.020 2.879 1.00 0.00 C ATOM 357 OG1 THR A 25 -3.227 -13.376 4.106 1.00 0.00 O ATOM 358 CG2 THR A 25 -1.439 -13.896 2.645 1.00 0.00 C ATOM 0 H THR A 25 -4.258 -11.795 2.954 1.00 0.00 H new ATOM 0 HA THR A 25 -3.216 -13.523 0.810 1.00 0.00 H new ATOM 0 HB THR A 25 -3.187 -15.078 2.915 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.680 -13.764 4.820 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.901 -14.329 3.488 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.169 -14.426 1.731 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.172 -12.844 2.547 1.00 0.00 H new ATOM 366 N SER A 26 -6.075 -13.828 2.385 1.00 0.00 N ATOM 367 CA SER A 26 -7.374 -14.491 2.351 1.00 0.00 C ATOM 368 C SER A 26 -8.350 -13.823 3.314 1.00 0.00 C ATOM 369 O SER A 26 -9.531 -13.660 3.005 1.00 0.00 O ATOM 370 CB SER A 26 -7.226 -15.972 2.704 1.00 0.00 C ATOM 371 OG SER A 26 -7.031 -16.757 1.540 1.00 0.00 O ATOM 0 H SER A 26 -6.013 -13.055 3.048 1.00 0.00 H new ATOM 0 HA SER A 26 -7.771 -14.404 1.339 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.383 -16.105 3.382 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.116 -16.314 3.232 1.00 0.00 H new ATOM 0 HG SER A 26 -6.252 -16.423 1.047 1.00 0.00 H new ATOM 377 N VAL A 27 -7.848 -13.440 4.481 1.00 0.00 N ATOM 378 CA VAL A 27 -8.672 -12.790 5.493 1.00 0.00 C ATOM 379 C VAL A 27 -8.166 -11.383 5.796 1.00 0.00 C ATOM 380 O VAL A 27 -8.953 -10.463 6.017 1.00 0.00 O ATOM 381 CB VAL A 27 -8.708 -13.609 6.799 1.00 0.00 C ATOM 382 CG1 VAL A 27 -7.315 -13.723 7.402 1.00 0.00 C ATOM 383 CG2 VAL A 27 -9.680 -12.991 7.794 1.00 0.00 C ATOM 0 H VAL A 27 -6.873 -13.568 4.751 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.682 -12.727 5.087 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.058 -14.614 6.563 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.364 -14.305 8.323 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.651 -14.219 6.694 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.931 -12.727 7.622 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.691 -13.584 8.709 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.366 -11.973 8.025 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.681 -12.973 7.362 1.00 0.00 H new ATOM 387 N SER A 28 -6.848 -11.224 5.804 1.00 0.00 N ATOM 388 CA SER A 28 -6.234 -9.930 6.079 1.00 0.00 C ATOM 389 C SER A 28 -6.675 -8.889 5.056 1.00 0.00 C ATOM 390 O SER A 28 -7.196 -9.230 3.994 1.00 0.00 O ATOM 391 CB SER A 28 -4.709 -10.054 6.073 1.00 0.00 C ATOM 392 OG SER A 28 -4.237 -10.477 4.805 1.00 0.00 O ATOM 0 H SER A 28 -6.183 -11.976 5.623 1.00 0.00 H new ATOM 0 HA SER A 28 -6.561 -9.604 7.066 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.262 -9.094 6.329 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.396 -10.765 6.837 1.00 0.00 H new ATOM 0 HG SER A 28 -3.616 -9.808 4.447 1.00 0.00 H new ATOM 398 N SER A 29 -6.464 -7.619 5.384 1.00 0.00 N ATOM 399 CA SER A 29 -6.839 -6.527 4.493 1.00 0.00 C ATOM 400 C SER A 29 -6.156 -5.227 4.908 1.00 0.00 C ATOM 401 O SER A 29 -6.284 -4.784 6.049 1.00 0.00 O ATOM 402 CB SER A 29 -8.358 -6.340 4.493 1.00 0.00 C ATOM 403 OG SER A 29 -9.025 -7.587 4.402 1.00 0.00 O ATOM 0 H SER A 29 -6.035 -7.320 6.260 1.00 0.00 H new ATOM 0 HA SER A 29 -6.511 -6.784 3.486 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.664 -5.826 5.404 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.650 -5.706 3.656 1.00 0.00 H new ATOM 0 HG SER A 29 -8.502 -8.197 3.841 1.00 0.00 H new ATOM 409 N HIS A 30 -5.430 -4.622 3.973 1.00 0.00 N ATOM 410 CA HIS A 30 -4.726 -3.373 4.241 1.00 0.00 C ATOM 411 C HIS A 30 -5.102 -2.306 3.218 1.00 0.00 C ATOM 412 O HIS A 30 -5.386 -1.163 3.575 1.00 0.00 O ATOM 413 CB HIS A 30 -3.214 -3.603 4.224 1.00 0.00 C ATOM 414 CG HIS A 30 -2.646 -3.946 5.566 1.00 0.00 C ATOM 415 ND1 HIS A 30 -1.571 -3.283 6.121 1.00 0.00 N ATOM 416 CD2 HIS A 30 -3.009 -4.889 6.468 1.00 0.00 C ATOM 417 CE1 HIS A 30 -1.297 -3.804 7.304 1.00 0.00 C ATOM 418 NE2 HIS A 30 -2.155 -4.779 7.538 1.00 0.00 N ATOM 0 H HIS A 30 -5.314 -4.976 3.024 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.022 -3.022 5.230 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.985 -4.408 3.525 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.722 -2.705 3.849 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.066 -2.511 5.686 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.819 -5.596 6.365 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.506 -3.486 7.967 1.00 0.00 H new ATOM 427 N TYR A 31 -5.101 -2.688 1.945 1.00 0.00 N ATOM 428 CA TYR A 31 -5.441 -1.763 0.870 1.00 0.00 C ATOM 429 C TYR A 31 -4.473 -0.585 0.839 1.00 0.00 C ATOM 430 O TYR A 31 -3.835 -0.266 1.842 1.00 0.00 O ATOM 431 CB TYR A 31 -6.875 -1.256 1.040 1.00 0.00 C ATOM 432 CG TYR A 31 -7.921 -2.338 0.898 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.174 -2.930 -0.333 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.657 -2.768 1.996 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.130 -3.918 -0.467 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.614 -3.756 1.870 1.00 0.00 C ATOM 437 CZ TYR A 31 -9.847 -4.328 0.637 1.00 0.00 C ATOM 438 OH TYR A 31 -10.799 -5.313 0.508 1.00 0.00 O ATOM 0 H TYR A 31 -4.869 -3.631 1.633 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.362 -2.299 -0.076 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.974 -0.794 2.022 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.066 -0.478 0.301 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.614 -2.612 -1.200 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.478 -2.322 2.963 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.315 -4.367 -1.432 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.177 -4.079 2.733 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.212 -5.485 1.380 1.00 0.00 H new ATOM 448 N CYS A 32 -4.369 0.058 -0.320 1.00 0.00 N ATOM 449 CA CYS A 32 -3.478 1.201 -0.482 1.00 0.00 C ATOM 450 C CYS A 32 -4.132 2.478 0.036 1.00 0.00 C ATOM 451 O CYS A 32 -5.314 2.486 0.382 1.00 0.00 O ATOM 452 CB CYS A 32 -3.094 1.371 -1.953 1.00 0.00 C ATOM 453 SG CYS A 32 -1.352 1.834 -2.218 1.00 0.00 S ATOM 0 H CYS A 32 -4.890 -0.193 -1.160 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.577 1.013 0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.295 0.438 -2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.733 2.133 -2.399 1.00 0.00 H new ATOM 458 N THR A 33 -3.356 3.556 0.088 1.00 0.00 N ATOM 459 CA THR A 33 -3.860 4.839 0.564 1.00 0.00 C ATOM 460 C THR A 33 -3.925 5.854 -0.573 1.00 0.00 C ATOM 461 O THR A 33 -4.848 6.665 -0.643 1.00 0.00 O ATOM 462 CB THR A 33 -2.974 5.373 1.690 1.00 0.00 C ATOM 463 OG1 THR A 33 -3.504 6.575 2.219 1.00 0.00 O ATOM 464 CG2 THR A 33 -1.552 5.652 1.253 1.00 0.00 C ATOM 0 H THR A 33 -2.376 3.566 -0.194 1.00 0.00 H new ATOM 0 HA THR A 33 -4.869 4.685 0.947 1.00 0.00 H new ATOM 0 HB THR A 33 -2.958 4.584 2.442 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.924 6.899 2.939 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.978 6.028 2.100 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.097 4.732 0.886 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.555 6.397 0.457 1.00 0.00 H new ATOM 472 N GLY A 34 -2.938 5.803 -1.462 1.00 0.00 N ATOM 473 CA GLY A 34 -2.902 6.724 -2.583 1.00 0.00 C ATOM 474 C GLY A 34 -2.019 7.927 -2.319 1.00 0.00 C ATOM 475 O GLY A 34 -1.432 8.489 -3.244 1.00 0.00 O ATOM 0 H GLY A 34 -2.163 5.141 -1.426 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.541 6.200 -3.468 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.914 7.062 -2.804 1.00 0.00 H new ATOM 479 N ARG A 35 -1.926 8.324 -1.054 1.00 0.00 N ATOM 480 CA ARG A 35 -1.108 9.469 -0.671 1.00 0.00 C ATOM 481 C ARG A 35 0.377 9.134 -0.766 1.00 0.00 C ATOM 482 O ARG A 35 1.201 9.998 -1.062 1.00 0.00 O ATOM 483 CB ARG A 35 -1.453 9.916 0.751 1.00 0.00 C ATOM 484 CG ARG A 35 -2.604 10.905 0.815 1.00 0.00 C ATOM 485 CD ARG A 35 -3.314 10.847 2.158 1.00 0.00 C ATOM 486 NE ARG A 35 -4.395 9.863 2.164 1.00 0.00 N ATOM 487 CZ ARG A 35 -5.510 9.983 1.448 1.00 0.00 C ATOM 488 NH1 ARG A 35 -5.696 11.041 0.668 1.00 0.00 N ATOM 489 NH2 ARG A 35 -6.442 9.042 1.511 1.00 0.00 N ATOM 0 H ARG A 35 -2.407 7.870 -0.277 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.322 10.284 -1.362 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.705 9.039 1.348 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.571 10.368 1.205 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.228 11.914 0.644 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.315 10.690 0.017 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.594 10.600 2.938 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.718 11.831 2.397 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.288 9.036 2.751 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.982 11.768 0.615 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.553 11.127 0.121 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.304 8.227 2.108 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.297 9.133 0.962 1.00 0.00 H new ATOM 503 N SER A 36 0.710 7.873 -0.511 1.00 0.00 N ATOM 504 CA SER A 36 2.096 7.422 -0.567 1.00 0.00 C ATOM 505 C SER A 36 2.170 5.909 -0.745 1.00 0.00 C ATOM 506 O SER A 36 1.161 5.212 -0.637 1.00 0.00 O ATOM 507 CB SER A 36 2.840 7.835 0.704 1.00 0.00 C ATOM 508 OG SER A 36 4.137 7.264 0.744 1.00 0.00 O ATOM 0 H SER A 36 0.039 7.145 -0.264 1.00 0.00 H new ATOM 0 HA SER A 36 2.571 7.894 -1.427 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.916 8.921 0.748 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.273 7.519 1.580 1.00 0.00 H new ATOM 0 HG SER A 36 4.593 7.544 1.565 1.00 0.00 H new ATOM 514 N CYS A 37 3.370 5.409 -1.020 1.00 0.00 N ATOM 515 CA CYS A 37 3.575 3.978 -1.213 1.00 0.00 C ATOM 516 C CYS A 37 3.469 3.229 0.112 1.00 0.00 C ATOM 517 O CYS A 37 3.055 2.071 0.150 1.00 0.00 O ATOM 518 CB CYS A 37 4.941 3.719 -1.850 1.00 0.00 C ATOM 519 SG CYS A 37 4.968 3.928 -3.660 1.00 0.00 S ATOM 0 H CYS A 37 4.215 5.973 -1.114 1.00 0.00 H new ATOM 0 HA CYS A 37 2.795 3.612 -1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.671 4.395 -1.406 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.257 2.704 -1.607 1.00 0.00 H new ATOM 524 N GLU A 38 3.845 3.899 1.197 1.00 0.00 N ATOM 525 CA GLU A 38 3.792 3.297 2.523 1.00 0.00 C ATOM 526 C GLU A 38 2.352 3.002 2.929 1.00 0.00 C ATOM 527 O GLU A 38 1.463 3.836 2.755 1.00 0.00 O ATOM 528 CB GLU A 38 4.445 4.221 3.553 1.00 0.00 C ATOM 529 CG GLU A 38 4.876 3.508 4.824 1.00 0.00 C ATOM 530 CD GLU A 38 4.693 4.363 6.062 1.00 0.00 C ATOM 531 OE1 GLU A 38 5.705 4.874 6.586 1.00 0.00 O ATOM 532 OE2 GLU A 38 3.537 4.521 6.509 1.00 0.00 O ATOM 0 H GLU A 38 4.190 4.859 1.183 1.00 0.00 H new ATOM 0 HA GLU A 38 4.342 2.356 2.489 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.315 4.698 3.101 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.745 5.015 3.812 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.301 2.589 4.933 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.924 3.220 4.737 1.00 0.00 H new ATOM 539 N CYS A 39 2.128 1.809 3.472 1.00 0.00 N ATOM 540 CA CYS A 39 0.795 1.404 3.902 1.00 0.00 C ATOM 541 C CYS A 39 0.547 1.804 5.356 1.00 0.00 C ATOM 542 O CYS A 39 1.473 1.830 6.167 1.00 0.00 O ATOM 543 CB CYS A 39 0.622 -0.108 3.738 1.00 0.00 C ATOM 544 SG CYS A 39 -0.932 -0.594 2.920 1.00 0.00 S ATOM 0 H CYS A 39 2.852 1.107 3.624 1.00 0.00 H new ATOM 0 HA CYS A 39 0.065 1.916 3.275 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.461 -0.499 3.162 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.665 -0.577 4.721 1.00 0.00 H new ATOM 549 N PRO A 40 -0.711 2.123 5.705 1.00 0.00 N ATOM 550 CA PRO A 40 -1.075 2.523 7.068 1.00 0.00 C ATOM 551 C PRO A 40 -0.599 1.519 8.112 1.00 0.00 C ATOM 552 O PRO A 40 -0.111 0.440 7.774 1.00 0.00 O ATOM 553 CB PRO A 40 -2.604 2.571 7.031 1.00 0.00 C ATOM 554 CG PRO A 40 -2.941 2.816 5.601 1.00 0.00 C ATOM 555 CD PRO A 40 -1.877 2.118 4.801 1.00 0.00 C ATOM 0 HA PRO A 40 -0.614 3.469 7.351 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.038 1.636 7.385 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.991 3.365 7.670 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.930 2.425 5.360 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.958 3.883 5.381 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.175 1.104 4.535 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.665 2.643 3.869 1.00 0.00 H new ATOM 563 N SER A 41 -0.744 1.880 9.383 1.00 0.00 N ATOM 564 CA SER A 41 -0.329 1.010 10.477 1.00 0.00 C ATOM 565 C SER A 41 -1.531 0.304 11.097 1.00 0.00 C ATOM 566 O SER A 41 -1.418 -0.819 11.589 1.00 0.00 O ATOM 567 CB SER A 41 0.410 1.817 11.546 1.00 0.00 C ATOM 568 OG SER A 41 1.297 2.752 10.957 1.00 0.00 O ATOM 0 H SER A 41 -1.146 2.769 9.680 1.00 0.00 H new ATOM 0 HA SER A 41 0.344 0.255 10.072 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.311 2.341 12.174 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.967 1.142 12.195 1.00 0.00 H new ATOM 0 HG SER A 41 1.756 3.256 11.661 1.00 0.00 H new ATOM 574 N TYR A 42 -2.681 0.970 11.071 1.00 0.00 N ATOM 575 CA TYR A 42 -3.904 0.406 11.630 1.00 0.00 C ATOM 576 C TYR A 42 -4.847 -0.056 10.522 1.00 0.00 C ATOM 577 O TYR A 42 -5.711 0.699 10.076 1.00 0.00 O ATOM 578 CB TYR A 42 -4.606 1.436 12.517 1.00 0.00 C ATOM 579 CG TYR A 42 -5.810 0.886 13.247 1.00 0.00 C ATOM 580 CD1 TYR A 42 -7.099 1.193 12.831 1.00 0.00 C ATOM 581 CD2 TYR A 42 -5.658 0.059 14.354 1.00 0.00 C ATOM 582 CE1 TYR A 42 -8.202 0.693 13.496 1.00 0.00 C ATOM 583 CE2 TYR A 42 -6.756 -0.445 15.024 1.00 0.00 C ATOM 584 CZ TYR A 42 -8.025 -0.126 14.591 1.00 0.00 C ATOM 585 OH TYR A 42 -9.121 -0.626 15.256 1.00 0.00 O ATOM 0 H TYR A 42 -2.791 1.901 10.669 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.632 -0.459 12.235 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -3.893 1.820 13.247 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.919 2.280 11.902 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -7.242 1.833 11.973 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.665 -0.194 14.696 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -9.198 0.942 13.160 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -6.621 -1.086 15.883 1.00 0.00 H new ATOM 0 HH TYR A 42 -8.823 -1.186 16.003 1.00 0.00 H new ATOM 595 N PRO A 43 -4.693 -1.310 10.062 1.00 0.00 N ATOM 596 CA PRO A 43 -5.537 -1.870 9.000 1.00 0.00 C ATOM 597 C PRO A 43 -6.973 -2.095 9.461 1.00 0.00 C ATOM 598 O PRO A 43 -7.212 -2.583 10.565 1.00 0.00 O ATOM 599 CB PRO A 43 -4.864 -3.206 8.677 1.00 0.00 C ATOM 600 CG PRO A 43 -4.135 -3.575 9.922 1.00 0.00 C ATOM 601 CD PRO A 43 -3.688 -2.278 10.539 1.00 0.00 C ATOM 0 HA PRO A 43 -5.614 -1.199 8.144 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.599 -3.965 8.409 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -4.182 -3.111 7.832 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.781 -4.129 10.603 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.282 -4.216 9.700 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.670 -2.336 11.627 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.683 -2.005 10.218 1.00 0.00 H new ATOM 609 N GLY A 44 -7.926 -1.735 8.607 1.00 0.00 N ATOM 610 CA GLY A 44 -9.327 -1.905 8.944 1.00 0.00 C ATOM 611 C GLY A 44 -10.239 -1.066 8.071 1.00 0.00 C ATOM 612 O GLY A 44 -11.389 -1.433 7.831 1.00 0.00 O ATOM 0 H GLY A 44 -7.753 -1.329 7.688 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -9.597 -2.956 8.842 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -9.481 -1.636 9.989 1.00 0.00 H new ATOM 616 N ASN A 45 -9.726 0.064 7.596 1.00 0.00 N ATOM 617 CA ASN A 45 -10.503 0.958 6.745 1.00 0.00 C ATOM 618 C ASN A 45 -11.742 1.465 7.475 1.00 0.00 C ATOM 619 O ASN A 45 -12.670 0.703 7.747 1.00 0.00 O ATOM 620 CB ASN A 45 -10.914 0.241 5.457 1.00 0.00 C ATOM 621 CG ASN A 45 -10.888 1.158 4.251 1.00 0.00 C ATOM 622 OD1 ASN A 45 -11.932 1.586 3.759 1.00 0.00 O ATOM 623 ND2 ASN A 45 -9.690 1.466 3.766 1.00 0.00 N ATOM 0 H ASN A 45 -8.776 0.382 7.786 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.877 1.814 6.493 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.244 -0.601 5.284 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -11.917 -0.169 5.577 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.610 2.079 2.955 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.850 1.089 4.205 1.00 0.00 H new ATOM 630 N GLY A 46 -11.750 2.756 7.791 1.00 0.00 N ATOM 631 CA GLY A 46 -12.879 3.342 8.487 1.00 0.00 C ATOM 632 C GLY A 46 -12.852 3.061 9.977 1.00 0.00 C ATOM 633 O GLY A 46 -13.573 3.754 10.725 1.00 0.00 O ATOM 634 OXT GLY A 46 -12.111 2.147 10.395 1.00 0.00 O ATOM 0 H GLY A 46 -10.994 3.406 7.577 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -12.883 4.420 8.324 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.805 2.952 8.064 1.00 0.00 H new TER 638 GLY A 46