USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 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 Single : A 1 ALA N :NH3+ -104:sc= 0.0797 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.451 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 91:sc= 0.514 USER MOD Single : A 21 THR OG1 : rot -160:sc= 0.00256 USER MOD Single : A 25 THR OG1 : rot -112:sc= 0.042 USER MOD Single : A 26 SER OG : rot -46:sc= 0.32 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.197 USER MOD Single : A 36 SER OG : rot 180:sc= 0 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 20.290 13.406 -0.587 1.00 0.00 N ATOM 2 CA ALA A 1 19.642 12.407 -1.476 1.00 0.00 C ATOM 3 C ALA A 1 18.150 12.297 -1.178 1.00 0.00 C ATOM 4 O ALA A 1 17.679 12.758 -0.139 1.00 0.00 O ATOM 5 CB ALA A 1 20.312 11.050 -1.321 1.00 0.00 C ATOM 0 H1 ALA A 1 20.472 14.279 -1.121 1.00 0.00 H new ATOM 0 H2 ALA A 1 19.662 13.615 0.215 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.189 13.023 -0.232 1.00 0.00 H new ATOM 0 HA ALA A 1 19.759 12.743 -2.506 1.00 0.00 H new ATOM 0 HB1 ALA A 1 19.827 10.328 -1.978 1.00 0.00 H new ATOM 0 HB2 ALA A 1 21.366 11.132 -1.587 1.00 0.00 H new ATOM 0 HB3 ALA A 1 20.223 10.716 -0.287 1.00 0.00 H new ATOM 13 N MET A 2 17.413 11.682 -2.097 1.00 0.00 N ATOM 14 CA MET A 2 15.974 11.511 -1.933 1.00 0.00 C ATOM 15 C MET A 2 15.561 10.070 -2.217 1.00 0.00 C ATOM 16 O MET A 2 16.246 9.350 -2.943 1.00 0.00 O ATOM 17 CB MET A 2 15.217 12.463 -2.861 1.00 0.00 C ATOM 18 CG MET A 2 13.930 13.003 -2.259 1.00 0.00 C ATOM 19 SD MET A 2 12.501 11.969 -2.634 1.00 0.00 S ATOM 20 CE MET A 2 11.475 12.276 -1.198 1.00 0.00 C ATOM 0 H MET A 2 17.788 11.294 -2.962 1.00 0.00 H new ATOM 0 HA MET A 2 15.721 11.745 -0.899 1.00 0.00 H new ATOM 0 HB2 MET A 2 15.867 13.299 -3.119 1.00 0.00 H new ATOM 0 HB3 MET A 2 14.984 11.943 -3.790 1.00 0.00 H new ATOM 0 HG2 MET A 2 14.044 13.081 -1.178 1.00 0.00 H new ATOM 0 HG3 MET A 2 13.753 14.011 -2.634 1.00 0.00 H new ATOM 0 HE1 MET A 2 10.551 11.705 -1.282 1.00 0.00 H new ATOM 0 HE2 MET A 2 12.009 11.972 -0.298 1.00 0.00 H new ATOM 0 HE3 MET A 2 11.240 13.339 -1.139 1.00 0.00 H new ATOM 30 N ASP A 3 14.438 9.657 -1.640 1.00 0.00 N ATOM 31 CA ASP A 3 13.934 8.302 -1.832 1.00 0.00 C ATOM 32 C ASP A 3 12.720 8.299 -2.756 1.00 0.00 C ATOM 33 O ASP A 3 11.687 8.890 -2.443 1.00 0.00 O ATOM 34 CB ASP A 3 13.565 7.678 -0.485 1.00 0.00 C ATOM 35 CG ASP A 3 13.285 6.192 -0.594 1.00 0.00 C ATOM 36 OD1 ASP A 3 13.440 5.482 0.422 1.00 0.00 O ATOM 37 OD2 ASP A 3 12.910 5.737 -1.695 1.00 0.00 O ATOM 0 H ASP A 3 13.860 10.241 -1.036 1.00 0.00 H new ATOM 0 HA ASP A 3 14.723 7.710 -2.296 1.00 0.00 H new ATOM 0 HB2 ASP A 3 14.378 7.841 0.223 1.00 0.00 H new ATOM 0 HB3 ASP A 3 12.686 8.182 -0.083 1.00 0.00 H new ATOM 42 N CYS A 4 12.853 7.629 -3.896 1.00 0.00 N ATOM 43 CA CYS A 4 11.767 7.548 -4.866 1.00 0.00 C ATOM 44 C CYS A 4 10.537 6.889 -4.252 1.00 0.00 C ATOM 45 O CYS A 4 10.471 6.682 -3.040 1.00 0.00 O ATOM 46 CB CYS A 4 12.218 6.766 -6.102 1.00 0.00 C ATOM 47 SG CYS A 4 11.668 7.491 -7.681 1.00 0.00 S ATOM 0 H CYS A 4 13.702 7.134 -4.171 1.00 0.00 H new ATOM 0 HA CYS A 4 11.501 8.562 -5.163 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.306 6.704 -6.102 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.840 5.746 -6.031 1.00 0.00 H new ATOM 52 N THR A 5 9.563 6.561 -5.095 1.00 0.00 N ATOM 53 CA THR A 5 8.335 5.924 -4.635 1.00 0.00 C ATOM 54 C THR A 5 8.386 4.417 -4.862 1.00 0.00 C ATOM 55 O THR A 5 8.021 3.927 -5.930 1.00 0.00 O ATOM 56 CB THR A 5 7.125 6.521 -5.357 1.00 0.00 C ATOM 57 OG1 THR A 5 7.491 6.999 -6.639 1.00 0.00 O ATOM 58 CG2 THR A 5 6.485 7.668 -4.604 1.00 0.00 C ATOM 0 H THR A 5 9.601 6.726 -6.101 1.00 0.00 H new ATOM 0 HA THR A 5 8.238 6.108 -3.565 1.00 0.00 H new ATOM 0 HB THR A 5 6.403 5.708 -5.431 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.704 7.375 -7.085 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.634 8.045 -5.171 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.146 7.319 -3.629 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.214 8.467 -4.470 1.00 0.00 H new ATOM 66 N THR A 6 8.840 3.686 -3.849 1.00 0.00 N ATOM 67 CA THR A 6 8.939 2.234 -3.938 1.00 0.00 C ATOM 68 C THR A 6 8.460 1.576 -2.648 1.00 0.00 C ATOM 69 O THR A 6 8.421 2.210 -1.593 1.00 0.00 O ATOM 70 CB THR A 6 10.381 1.817 -4.232 1.00 0.00 C ATOM 71 OG1 THR A 6 11.225 2.124 -3.136 1.00 0.00 O ATOM 72 CG2 THR A 6 10.959 2.488 -5.459 1.00 0.00 C ATOM 0 H THR A 6 9.145 4.076 -2.957 1.00 0.00 H new ATOM 0 HA THR A 6 8.298 1.901 -4.754 1.00 0.00 H new ATOM 0 HB THR A 6 10.341 0.742 -4.410 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.143 1.848 -3.342 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.984 2.149 -5.611 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.358 2.230 -6.331 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.952 3.569 -5.320 1.00 0.00 H new ATOM 80 N GLY A 7 8.097 0.301 -2.739 1.00 0.00 N ATOM 81 CA GLY A 7 7.626 -0.422 -1.573 1.00 0.00 C ATOM 82 C GLY A 7 6.467 -1.347 -1.892 1.00 0.00 C ATOM 83 O GLY A 7 6.317 -1.786 -3.033 1.00 0.00 O ATOM 0 H GLY A 7 8.121 -0.245 -3.600 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.447 -1.004 -1.155 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.318 0.290 -0.808 1.00 0.00 H new ATOM 87 N PRO A 8 5.621 -1.665 -0.896 1.00 0.00 N ATOM 88 CA PRO A 8 4.468 -2.549 -1.092 1.00 0.00 C ATOM 89 C PRO A 8 3.378 -1.901 -1.938 1.00 0.00 C ATOM 90 O PRO A 8 2.701 -2.572 -2.716 1.00 0.00 O ATOM 91 CB PRO A 8 3.964 -2.797 0.332 1.00 0.00 C ATOM 92 CG PRO A 8 4.414 -1.606 1.105 1.00 0.00 C ATOM 93 CD PRO A 8 5.723 -1.187 0.495 1.00 0.00 C ATOM 0 HA PRO A 8 4.739 -3.459 -1.627 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.879 -2.898 0.356 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.379 -3.717 0.744 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.680 -0.802 1.045 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.535 -1.849 2.161 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.859 -0.106 0.539 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.570 -1.637 1.013 1.00 0.00 H new ATOM 101 N CYS A 9 3.215 -0.591 -1.780 1.00 0.00 N ATOM 102 CA CYS A 9 2.207 0.149 -2.530 1.00 0.00 C ATOM 103 C CYS A 9 2.858 1.042 -3.582 1.00 0.00 C ATOM 104 O CYS A 9 2.375 2.138 -3.865 1.00 0.00 O ATOM 105 CB CYS A 9 1.355 0.996 -1.583 1.00 0.00 C ATOM 106 SG CYS A 9 -0.109 1.745 -2.367 1.00 0.00 S ATOM 0 H CYS A 9 3.768 -0.021 -1.140 1.00 0.00 H new ATOM 0 HA CYS A 9 1.566 -0.572 -3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.029 0.373 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.975 1.789 -1.165 1.00 0.00 H new ATOM 111 N CYS A 10 3.957 0.565 -4.157 1.00 0.00 N ATOM 112 CA CYS A 10 4.674 1.320 -5.178 1.00 0.00 C ATOM 113 C CYS A 10 5.493 0.390 -6.068 1.00 0.00 C ATOM 114 O CYS A 10 5.709 -0.775 -5.734 1.00 0.00 O ATOM 115 CB CYS A 10 5.590 2.356 -4.525 1.00 0.00 C ATOM 116 SG CYS A 10 4.798 3.972 -4.238 1.00 0.00 S ATOM 0 H CYS A 10 4.370 -0.340 -3.933 1.00 0.00 H new ATOM 0 HA CYS A 10 3.939 1.833 -5.798 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.945 1.963 -3.572 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.467 2.500 -5.157 1.00 0.00 H new ATOM 121 N ARG A 11 5.946 0.913 -7.203 1.00 0.00 N ATOM 122 CA ARG A 11 6.741 0.130 -8.141 1.00 0.00 C ATOM 123 C ARG A 11 7.234 0.999 -9.293 1.00 0.00 C ATOM 124 O ARG A 11 6.446 1.673 -9.957 1.00 0.00 O ATOM 125 CB ARG A 11 5.920 -1.040 -8.685 1.00 0.00 C ATOM 126 CG ARG A 11 4.570 -0.627 -9.249 1.00 0.00 C ATOM 127 CD ARG A 11 4.169 -1.496 -10.429 1.00 0.00 C ATOM 128 NE ARG A 11 2.825 -1.183 -10.908 1.00 0.00 N ATOM 129 CZ ARG A 11 2.343 -1.589 -12.081 1.00 0.00 C ATOM 130 NH1 ARG A 11 3.090 -2.323 -12.896 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.109 -1.260 -12.439 1.00 0.00 N ATOM 0 H ARG A 11 5.776 1.875 -7.495 1.00 0.00 H new ATOM 0 HA ARG A 11 7.607 -0.260 -7.607 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.492 -1.542 -9.465 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.764 -1.766 -7.887 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.812 -0.698 -8.469 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.609 0.417 -9.561 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.884 -1.358 -11.240 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.215 -2.546 -10.138 1.00 0.00 H new ATOM 0 HE ARG A 11 2.220 -0.621 -10.309 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.039 -2.579 -12.625 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.715 -2.631 -13.793 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.530 -0.697 -11.816 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.739 -1.570 -13.337 1.00 0.00 H new ATOM 145 N GLN A 12 8.543 0.980 -9.525 1.00 0.00 N ATOM 146 CA GLN A 12 9.141 1.766 -10.597 1.00 0.00 C ATOM 147 C GLN A 12 8.890 3.256 -10.384 1.00 0.00 C ATOM 148 O GLN A 12 8.577 3.985 -11.325 1.00 0.00 O ATOM 149 CB GLN A 12 8.580 1.330 -11.952 1.00 0.00 C ATOM 150 CG GLN A 12 9.307 0.140 -12.557 1.00 0.00 C ATOM 151 CD GLN A 12 9.516 0.284 -14.052 1.00 0.00 C ATOM 152 OE1 GLN A 12 8.622 0.719 -14.777 1.00 0.00 O ATOM 153 NE2 GLN A 12 10.703 -0.083 -14.521 1.00 0.00 N ATOM 0 H GLN A 12 9.209 0.428 -8.984 1.00 0.00 H new ATOM 0 HA GLN A 12 10.217 1.592 -10.585 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.525 1.080 -11.836 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.634 2.169 -12.645 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.274 0.023 -12.068 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.738 -0.768 -12.359 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.416 -0.438 -13.884 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.902 -0.009 -15.519 1.00 0.00 H new ATOM 162 N CYS A 13 9.030 3.701 -9.140 1.00 0.00 N ATOM 163 CA CYS A 13 8.819 5.104 -8.801 1.00 0.00 C ATOM 164 C CYS A 13 7.393 5.534 -9.127 1.00 0.00 C ATOM 165 O CYS A 13 7.157 6.663 -9.559 1.00 0.00 O ATOM 166 CB CYS A 13 9.815 5.988 -9.555 1.00 0.00 C ATOM 167 SG CYS A 13 11.522 5.892 -8.923 1.00 0.00 S ATOM 0 H CYS A 13 9.289 3.111 -8.350 1.00 0.00 H new ATOM 0 HA CYS A 13 8.979 5.221 -7.729 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.812 5.704 -10.607 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.477 7.023 -9.503 1.00 0.00 H new ATOM 172 N LYS A 14 6.444 4.628 -8.916 1.00 0.00 N ATOM 173 CA LYS A 14 5.040 4.913 -9.186 1.00 0.00 C ATOM 174 C LYS A 14 4.152 4.385 -8.064 1.00 0.00 C ATOM 175 O LYS A 14 4.373 3.290 -7.547 1.00 0.00 O ATOM 176 CB LYS A 14 4.619 4.294 -10.520 1.00 0.00 C ATOM 177 CG LYS A 14 4.849 5.206 -11.714 1.00 0.00 C ATOM 178 CD LYS A 14 3.582 5.953 -12.096 1.00 0.00 C ATOM 179 CE LYS A 14 3.874 7.078 -13.077 1.00 0.00 C ATOM 180 NZ LYS A 14 3.875 6.599 -14.487 1.00 0.00 N ATOM 0 H LYS A 14 6.622 3.689 -8.559 1.00 0.00 H new ATOM 0 HA LYS A 14 4.919 5.995 -9.242 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.171 3.366 -10.671 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.562 4.032 -10.472 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.638 5.921 -11.480 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.195 4.616 -12.563 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.868 5.258 -12.539 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.115 6.362 -11.200 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.127 7.864 -12.961 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.842 7.521 -12.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.078 7.396 -15.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.605 5.867 -14.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.943 6.199 -14.718 1.00 0.00 H new ATOM 194 N LEU A 15 3.146 5.170 -7.692 1.00 0.00 N ATOM 195 CA LEU A 15 2.225 4.781 -6.631 1.00 0.00 C ATOM 196 C LEU A 15 1.017 4.045 -7.202 1.00 0.00 C ATOM 197 O LEU A 15 0.457 4.448 -8.222 1.00 0.00 O ATOM 198 CB LEU A 15 1.764 6.014 -5.849 1.00 0.00 C ATOM 199 CG LEU A 15 1.636 5.811 -4.339 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.926 7.108 -3.600 1.00 0.00 C ATOM 201 CD2 LEU A 15 0.249 5.294 -3.988 1.00 0.00 C ATOM 0 H LEU A 15 2.948 6.079 -8.110 1.00 0.00 H new ATOM 0 HA LEU A 15 2.752 4.107 -5.955 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.467 6.826 -6.033 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.798 6.334 -6.241 1.00 0.00 H new ATOM 0 HG LEU A 15 2.370 5.068 -4.027 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.830 6.944 -2.527 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.940 7.438 -3.828 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.216 7.873 -3.915 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.175 5.155 -2.909 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.501 6.015 -4.313 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.078 4.341 -4.489 1.00 0.00 H new ATOM 213 N LYS A 16 0.621 2.964 -6.538 1.00 0.00 N ATOM 214 CA LYS A 16 -0.520 2.171 -6.979 1.00 0.00 C ATOM 215 C LYS A 16 -1.834 2.876 -6.650 1.00 0.00 C ATOM 216 O LYS A 16 -1.911 3.649 -5.695 1.00 0.00 O ATOM 217 CB LYS A 16 -0.492 0.789 -6.323 1.00 0.00 C ATOM 218 CG LYS A 16 0.779 0.006 -6.610 1.00 0.00 C ATOM 219 CD LYS A 16 0.681 -0.752 -7.924 1.00 0.00 C ATOM 220 CE LYS A 16 1.334 -2.121 -7.827 1.00 0.00 C ATOM 221 NZ LYS A 16 0.602 -3.143 -8.626 1.00 0.00 N ATOM 0 H LYS A 16 1.074 2.617 -5.692 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.452 2.054 -8.061 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.602 0.905 -5.245 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.350 0.213 -6.670 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.628 0.689 -6.645 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.967 -0.695 -5.797 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.367 -0.866 -8.202 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.160 -0.175 -8.715 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.365 -2.057 -8.176 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.370 -2.433 -6.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.079 -4.063 -8.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.374 -3.223 -8.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.590 -2.858 -9.626 1.00 0.00 H new ATOM 235 N PRO A 17 -2.889 2.618 -7.442 1.00 0.00 N ATOM 236 CA PRO A 17 -4.204 3.232 -7.230 1.00 0.00 C ATOM 237 C PRO A 17 -4.702 3.054 -5.800 1.00 0.00 C ATOM 238 O PRO A 17 -4.478 2.016 -5.178 1.00 0.00 O ATOM 239 CB PRO A 17 -5.110 2.482 -8.209 1.00 0.00 C ATOM 240 CG PRO A 17 -4.194 2.000 -9.280 1.00 0.00 C ATOM 241 CD PRO A 17 -2.884 1.709 -8.603 1.00 0.00 C ATOM 0 HA PRO A 17 -4.181 4.310 -7.391 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.619 1.651 -7.720 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.883 3.136 -8.614 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.592 1.106 -9.761 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.072 2.754 -10.058 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.814 0.666 -8.296 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.039 1.905 -9.263 1.00 0.00 H new ATOM 249 N ALA A 18 -5.380 4.074 -5.284 1.00 0.00 N ATOM 250 CA ALA A 18 -5.910 4.031 -3.926 1.00 0.00 C ATOM 251 C ALA A 18 -6.892 2.877 -3.758 1.00 0.00 C ATOM 252 O ALA A 18 -7.683 2.585 -4.655 1.00 0.00 O ATOM 253 CB ALA A 18 -6.581 5.352 -3.580 1.00 0.00 C ATOM 0 H ALA A 18 -5.575 4.940 -5.786 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.078 3.869 -3.241 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.972 5.306 -2.564 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.853 6.160 -3.652 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.399 5.538 -4.276 1.00 0.00 H new ATOM 259 N GLY A 19 -6.837 2.223 -2.602 1.00 0.00 N ATOM 260 CA GLY A 19 -7.727 1.108 -2.337 1.00 0.00 C ATOM 261 C GLY A 19 -7.055 -0.234 -2.553 1.00 0.00 C ATOM 262 O GLY A 19 -7.418 -1.226 -1.920 1.00 0.00 O ATOM 0 H GLY A 19 -6.192 2.446 -1.844 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.086 1.170 -1.310 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.600 1.182 -2.985 1.00 0.00 H new ATOM 266 N THR A 20 -6.074 -0.265 -3.448 1.00 0.00 N ATOM 267 CA THR A 20 -5.349 -1.495 -3.746 1.00 0.00 C ATOM 268 C THR A 20 -4.649 -2.029 -2.501 1.00 0.00 C ATOM 269 O THR A 20 -3.925 -1.299 -1.823 1.00 0.00 O ATOM 270 CB THR A 20 -4.327 -1.253 -4.857 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.957 -0.738 -6.016 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.574 -2.502 -5.261 1.00 0.00 C ATOM 0 H THR A 20 -5.762 0.548 -3.980 1.00 0.00 H new ATOM 0 HA THR A 20 -6.070 -2.240 -4.082 1.00 0.00 H new ATOM 0 HB THR A 20 -3.616 -0.538 -4.443 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.952 0.241 -5.983 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.865 -2.260 -6.053 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.035 -2.896 -4.400 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.279 -3.251 -5.622 1.00 0.00 H new ATOM 280 N THR A 21 -4.868 -3.306 -2.206 1.00 0.00 N ATOM 281 CA THR A 21 -4.257 -3.938 -1.043 1.00 0.00 C ATOM 282 C THR A 21 -2.736 -3.891 -1.134 1.00 0.00 C ATOM 283 O THR A 21 -2.171 -3.827 -2.226 1.00 0.00 O ATOM 284 CB THR A 21 -4.728 -5.388 -0.918 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.688 -6.038 -2.175 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.136 -5.516 -0.379 1.00 0.00 C ATOM 0 H THR A 21 -5.464 -3.924 -2.757 1.00 0.00 H new ATOM 0 HA THR A 21 -4.567 -3.385 -0.156 1.00 0.00 H new ATOM 0 HB THR A 21 -4.042 -5.854 -0.210 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.269 -6.827 -2.154 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.407 -6.570 -0.316 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.188 -5.068 0.613 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.829 -5.003 -1.046 1.00 0.00 H new ATOM 294 N CYS A 22 -2.077 -3.923 0.020 1.00 0.00 N ATOM 295 CA CYS A 22 -0.621 -3.885 0.070 1.00 0.00 C ATOM 296 C CYS A 22 -0.079 -4.973 0.991 1.00 0.00 C ATOM 297 O CYS A 22 0.927 -4.778 1.675 1.00 0.00 O ATOM 298 CB CYS A 22 -0.142 -2.512 0.547 1.00 0.00 C ATOM 299 SG CYS A 22 -1.033 -1.879 2.005 1.00 0.00 S ATOM 0 H CYS A 22 -2.529 -3.975 0.933 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.243 -4.065 -0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.921 -2.571 0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.249 -1.798 -0.269 1.00 0.00 H new ATOM 304 N TRP A 23 -0.751 -6.119 1.004 1.00 0.00 N ATOM 305 CA TRP A 23 -0.337 -7.239 1.841 1.00 0.00 C ATOM 306 C TRP A 23 -1.023 -8.528 1.403 1.00 0.00 C ATOM 307 O TRP A 23 -0.384 -9.436 0.872 1.00 0.00 O ATOM 308 CB TRP A 23 -0.654 -6.950 3.310 1.00 0.00 C ATOM 309 CG TRP A 23 0.430 -7.387 4.248 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.774 -7.377 4.008 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.262 -7.898 5.575 1.00 0.00 C ATOM 312 NE1 TRP A 23 2.452 -7.851 5.105 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.546 -8.178 6.080 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.850 -8.147 6.385 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.747 -8.692 7.358 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -0.648 -8.658 7.654 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.642 -8.925 8.129 1.00 0.00 C ATOM 0 H TRP A 23 -1.585 -6.297 0.444 1.00 0.00 H new ATOM 0 HA TRP A 23 0.740 -7.366 1.728 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.823 -5.880 3.434 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.583 -7.453 3.580 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.237 -7.045 3.090 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.465 -7.944 5.181 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.848 -7.944 6.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.740 -8.899 7.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.499 -8.854 8.289 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.767 -9.323 9.125 1.00 0.00 H new ATOM 328 N ARG A 24 -2.327 -8.597 1.631 1.00 0.00 N ATOM 329 CA ARG A 24 -3.109 -9.771 1.263 1.00 0.00 C ATOM 330 C ARG A 24 -2.590 -11.016 1.976 1.00 0.00 C ATOM 331 O ARG A 24 -1.719 -11.719 1.464 1.00 0.00 O ATOM 332 CB ARG A 24 -3.068 -9.983 -0.251 1.00 0.00 C ATOM 333 CG ARG A 24 -4.166 -9.244 -0.999 1.00 0.00 C ATOM 334 CD ARG A 24 -4.636 -10.027 -2.214 1.00 0.00 C ATOM 335 NE ARG A 24 -5.680 -10.991 -1.875 1.00 0.00 N ATOM 336 CZ ARG A 24 -6.419 -11.632 -2.778 1.00 0.00 C ATOM 337 NH1 ARG A 24 -6.231 -11.415 -4.074 1.00 0.00 N ATOM 338 NH2 ARG A 24 -7.347 -12.492 -2.384 1.00 0.00 N ATOM 0 H ARG A 24 -2.868 -7.852 2.070 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.140 -9.601 1.572 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.099 -9.657 -0.629 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.150 -11.049 -0.463 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.008 -9.068 -0.330 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.799 -8.267 -1.314 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.013 -9.335 -2.967 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.789 -10.551 -2.657 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.853 -11.184 -0.889 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.518 -10.754 -4.382 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.800 -11.909 -4.762 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.495 -12.663 -1.389 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.913 -12.983 -3.075 1.00 0.00 H new ATOM 352 N THR A 25 -3.131 -11.282 3.160 1.00 0.00 N ATOM 353 CA THR A 25 -2.723 -12.442 3.944 1.00 0.00 C ATOM 354 C THR A 25 -3.758 -13.557 3.844 1.00 0.00 C ATOM 355 O THR A 25 -3.415 -14.726 3.668 1.00 0.00 O ATOM 356 CB THR A 25 -2.516 -12.048 5.408 1.00 0.00 C ATOM 357 OG1 THR A 25 -3.216 -10.855 5.710 1.00 0.00 O ATOM 358 CG2 THR A 25 -1.062 -11.831 5.769 1.00 0.00 C ATOM 0 H THR A 25 -3.853 -10.710 3.598 1.00 0.00 H new ATOM 0 HA THR A 25 -1.780 -12.810 3.539 1.00 0.00 H new ATOM 0 HB THR A 25 -2.897 -12.887 5.990 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.575 -10.136 5.891 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.986 -11.554 6.820 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.503 -12.750 5.594 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.649 -11.032 5.153 1.00 0.00 H new ATOM 366 N SER A 26 -5.026 -13.184 3.959 1.00 0.00 N ATOM 367 CA SER A 26 -6.119 -14.147 3.882 1.00 0.00 C ATOM 368 C SER A 26 -7.453 -13.439 3.676 1.00 0.00 C ATOM 369 O SER A 26 -8.280 -13.869 2.872 1.00 0.00 O ATOM 370 CB SER A 26 -6.171 -14.997 5.153 1.00 0.00 C ATOM 371 OG SER A 26 -4.870 -15.368 5.574 1.00 0.00 O ATOM 0 H SER A 26 -5.324 -12.220 4.106 1.00 0.00 H new ATOM 0 HA SER A 26 -5.936 -14.797 3.027 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.668 -14.439 5.947 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.766 -15.892 4.971 1.00 0.00 H new ATOM 0 HG SER A 26 -4.354 -15.684 4.803 1.00 0.00 H new ATOM 377 N VAL A 27 -7.655 -12.353 4.410 1.00 0.00 N ATOM 378 CA VAL A 27 -8.887 -11.580 4.313 1.00 0.00 C ATOM 379 C VAL A 27 -8.667 -10.135 4.747 1.00 0.00 C ATOM 380 O VAL A 27 -9.136 -9.201 4.097 1.00 0.00 O ATOM 381 CB VAL A 27 -10.009 -12.202 5.169 1.00 0.00 C ATOM 382 CG1 VAL A 27 -9.619 -12.216 6.639 1.00 0.00 C ATOM 383 CG2 VAL A 27 -11.318 -11.454 4.963 1.00 0.00 C ATOM 0 H VAL A 27 -6.980 -11.986 5.081 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.190 -11.596 3.266 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.153 -13.233 4.847 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.424 -12.659 7.225 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.710 -12.804 6.769 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.442 -11.195 6.978 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -12.097 -11.908 5.576 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -11.191 -10.411 5.253 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.606 -11.506 3.913 1.00 0.00 H new ATOM 387 N SER A 28 -7.949 -9.961 5.850 1.00 0.00 N ATOM 388 CA SER A 28 -7.663 -8.631 6.375 1.00 0.00 C ATOM 389 C SER A 28 -6.885 -7.800 5.359 1.00 0.00 C ATOM 390 O SER A 28 -5.664 -7.913 5.256 1.00 0.00 O ATOM 391 CB SER A 28 -6.872 -8.734 7.680 1.00 0.00 C ATOM 392 OG SER A 28 -7.551 -9.541 8.626 1.00 0.00 O ATOM 0 H SER A 28 -7.554 -10.725 6.399 1.00 0.00 H new ATOM 0 HA SER A 28 -8.613 -8.134 6.572 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.887 -9.155 7.479 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.715 -7.738 8.093 1.00 0.00 H new ATOM 0 HG SER A 28 -7.024 -9.592 9.451 1.00 0.00 H new ATOM 398 N SER A 29 -7.601 -6.967 4.611 1.00 0.00 N ATOM 399 CA SER A 29 -6.978 -6.117 3.603 1.00 0.00 C ATOM 400 C SER A 29 -6.486 -4.812 4.220 1.00 0.00 C ATOM 401 O SER A 29 -7.284 -3.949 4.589 1.00 0.00 O ATOM 402 CB SER A 29 -7.966 -5.821 2.474 1.00 0.00 C ATOM 403 OG SER A 29 -8.242 -6.988 1.718 1.00 0.00 O ATOM 0 H SER A 29 -8.613 -6.862 4.684 1.00 0.00 H new ATOM 0 HA SER A 29 -6.120 -6.650 3.194 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.893 -5.427 2.891 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.557 -5.050 1.822 1.00 0.00 H new ATOM 0 HG SER A 29 -8.877 -6.772 1.004 1.00 0.00 H new ATOM 409 N HIS A 30 -5.169 -4.674 4.329 1.00 0.00 N ATOM 410 CA HIS A 30 -4.571 -3.473 4.902 1.00 0.00 C ATOM 411 C HIS A 30 -4.945 -2.238 4.088 1.00 0.00 C ATOM 412 O HIS A 30 -5.063 -1.138 4.629 1.00 0.00 O ATOM 413 CB HIS A 30 -3.050 -3.615 4.963 1.00 0.00 C ATOM 414 CG HIS A 30 -2.556 -4.208 6.246 1.00 0.00 C ATOM 415 ND1 HIS A 30 -1.483 -3.699 6.947 1.00 0.00 N ATOM 416 CD2 HIS A 30 -2.995 -5.274 6.957 1.00 0.00 C ATOM 417 CE1 HIS A 30 -1.283 -4.426 8.032 1.00 0.00 C ATOM 418 NE2 HIS A 30 -2.187 -5.387 8.062 1.00 0.00 N ATOM 0 H HIS A 30 -4.495 -5.378 4.028 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.959 -3.351 5.913 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.718 -4.238 4.133 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.596 -2.634 4.827 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.826 -5.916 6.702 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.511 -4.262 8.769 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.272 -6.098 8.788 1.00 0.00 H new ATOM 427 N TYR A 31 -5.131 -2.427 2.786 1.00 0.00 N ATOM 428 CA TYR A 31 -5.491 -1.328 1.897 1.00 0.00 C ATOM 429 C TYR A 31 -4.407 -0.255 1.890 1.00 0.00 C ATOM 430 O TYR A 31 -3.649 -0.119 2.850 1.00 0.00 O ATOM 431 CB TYR A 31 -6.827 -0.716 2.324 1.00 0.00 C ATOM 432 CG TYR A 31 -7.994 -1.672 2.215 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.134 -2.505 1.112 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.956 -1.740 3.215 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.199 -3.379 1.008 1.00 0.00 C ATOM 436 CE2 TYR A 31 -10.024 -2.612 3.118 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.141 -3.429 2.014 1.00 0.00 C ATOM 438 OH TYR A 31 -11.203 -4.298 1.915 1.00 0.00 O ATOM 0 H TYR A 31 -5.038 -3.331 2.323 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.587 -1.728 0.888 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.746 -0.371 3.355 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.028 0.161 1.709 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.398 -2.469 0.323 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.868 -1.102 4.082 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.293 -4.020 0.144 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.764 -2.653 3.904 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.773 -4.209 2.707 1.00 0.00 H new ATOM 448 N CYS A 32 -4.339 0.503 0.801 1.00 0.00 N ATOM 449 CA CYS A 32 -3.348 1.564 0.669 1.00 0.00 C ATOM 450 C CYS A 32 -4.006 2.938 0.746 1.00 0.00 C ATOM 451 O CYS A 32 -5.169 3.101 0.377 1.00 0.00 O ATOM 452 CB CYS A 32 -2.591 1.422 -0.653 1.00 0.00 C ATOM 453 SG CYS A 32 -1.148 2.524 -0.807 1.00 0.00 S ATOM 0 H CYS A 32 -4.959 0.402 -0.003 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.643 1.472 1.496 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.259 0.389 -0.760 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.277 1.623 -1.476 1.00 0.00 H new ATOM 458 N THR A 33 -3.255 3.923 1.227 1.00 0.00 N ATOM 459 CA THR A 33 -3.766 5.283 1.352 1.00 0.00 C ATOM 460 C THR A 33 -4.124 5.857 -0.015 1.00 0.00 C ATOM 461 O THR A 33 -5.275 6.212 -0.268 1.00 0.00 O ATOM 462 CB THR A 33 -2.732 6.177 2.038 1.00 0.00 C ATOM 463 OG1 THR A 33 -1.506 6.162 1.330 1.00 0.00 O ATOM 464 CG2 THR A 33 -2.443 5.769 3.467 1.00 0.00 C ATOM 0 H THR A 33 -2.290 3.805 1.537 1.00 0.00 H new ATOM 0 HA THR A 33 -4.670 5.251 1.961 1.00 0.00 H new ATOM 0 HB THR A 33 -3.171 7.175 2.043 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.859 6.741 1.784 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.702 6.444 3.895 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.361 5.820 4.053 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.058 4.749 3.483 1.00 0.00 H new ATOM 472 N GLY A 34 -3.130 5.946 -0.893 1.00 0.00 N ATOM 473 CA GLY A 34 -3.360 6.478 -2.223 1.00 0.00 C ATOM 474 C GLY A 34 -2.294 7.471 -2.644 1.00 0.00 C ATOM 475 O GLY A 34 -2.027 7.637 -3.834 1.00 0.00 O ATOM 0 H GLY A 34 -2.169 5.659 -0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.390 5.657 -2.939 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.336 6.963 -2.253 1.00 0.00 H new ATOM 479 N ARG A 35 -1.685 8.133 -1.666 1.00 0.00 N ATOM 480 CA ARG A 35 -0.642 9.115 -1.942 1.00 0.00 C ATOM 481 C ARG A 35 0.636 8.782 -1.179 1.00 0.00 C ATOM 482 O ARG A 35 1.397 9.675 -0.805 1.00 0.00 O ATOM 483 CB ARG A 35 -1.123 10.518 -1.567 1.00 0.00 C ATOM 484 CG ARG A 35 -1.916 11.204 -2.667 1.00 0.00 C ATOM 485 CD ARG A 35 -3.405 10.925 -2.537 1.00 0.00 C ATOM 486 NE ARG A 35 -4.204 11.820 -3.370 1.00 0.00 N ATOM 487 CZ ARG A 35 -5.524 11.956 -3.257 1.00 0.00 C ATOM 488 NH1 ARG A 35 -6.195 11.257 -2.350 1.00 0.00 N ATOM 489 NH2 ARG A 35 -6.174 12.793 -4.054 1.00 0.00 N ATOM 0 H ARG A 35 -1.895 8.008 -0.676 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.423 9.086 -3.009 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.741 10.454 -0.671 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.260 11.134 -1.315 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.741 12.279 -2.627 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.564 10.860 -3.640 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.606 9.891 -2.819 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.705 11.035 -1.495 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.723 12.373 -4.079 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.700 10.611 -1.735 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.206 11.365 -2.268 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.663 13.332 -4.753 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.185 12.898 -3.968 1.00 0.00 H new ATOM 503 N SER A 36 0.866 7.493 -0.951 1.00 0.00 N ATOM 504 CA SER A 36 2.052 7.044 -0.233 1.00 0.00 C ATOM 505 C SER A 36 2.366 5.588 -0.561 1.00 0.00 C ATOM 506 O SER A 36 1.462 4.775 -0.749 1.00 0.00 O ATOM 507 CB SER A 36 1.854 7.208 1.275 1.00 0.00 C ATOM 508 OG SER A 36 3.074 7.535 1.918 1.00 0.00 O ATOM 0 H SER A 36 0.246 6.741 -1.253 1.00 0.00 H new ATOM 0 HA SER A 36 2.894 7.660 -0.550 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.118 7.990 1.465 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.454 6.285 1.695 1.00 0.00 H new ATOM 0 HG SER A 36 2.920 7.636 2.880 1.00 0.00 H new ATOM 514 N CYS A 37 3.654 5.267 -0.626 1.00 0.00 N ATOM 515 CA CYS A 37 4.088 3.908 -0.930 1.00 0.00 C ATOM 516 C CYS A 37 3.845 2.977 0.255 1.00 0.00 C ATOM 517 O CYS A 37 3.816 1.756 0.099 1.00 0.00 O ATOM 518 CB CYS A 37 5.571 3.897 -1.305 1.00 0.00 C ATOM 519 SG CYS A 37 5.962 4.836 -2.817 1.00 0.00 S ATOM 0 H CYS A 37 4.415 5.929 -0.472 1.00 0.00 H new ATOM 0 HA CYS A 37 3.502 3.548 -1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.148 4.307 -0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.894 2.864 -1.438 1.00 0.00 H new ATOM 524 N GLU A 38 3.672 3.558 1.439 1.00 0.00 N ATOM 525 CA GLU A 38 3.433 2.775 2.646 1.00 0.00 C ATOM 526 C GLU A 38 1.955 2.797 3.025 1.00 0.00 C ATOM 527 O GLU A 38 1.200 3.657 2.573 1.00 0.00 O ATOM 528 CB GLU A 38 4.276 3.313 3.803 1.00 0.00 C ATOM 529 CG GLU A 38 4.809 2.228 4.724 1.00 0.00 C ATOM 530 CD GLU A 38 6.168 1.713 4.293 1.00 0.00 C ATOM 531 OE1 GLU A 38 6.470 0.533 4.567 1.00 0.00 O ATOM 532 OE2 GLU A 38 6.931 2.491 3.681 1.00 0.00 O ATOM 0 H GLU A 38 3.693 4.567 1.588 1.00 0.00 H new ATOM 0 HA GLU A 38 3.722 1.744 2.444 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.115 3.878 3.398 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.674 4.010 4.386 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.878 2.620 5.739 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.102 1.399 4.750 1.00 0.00 H new ATOM 539 N CYS A 39 1.551 1.844 3.859 1.00 0.00 N ATOM 540 CA CYS A 39 0.164 1.752 4.301 1.00 0.00 C ATOM 541 C CYS A 39 0.058 1.965 5.809 1.00 0.00 C ATOM 542 O CYS A 39 0.994 1.669 6.553 1.00 0.00 O ATOM 543 CB CYS A 39 -0.425 0.391 3.924 1.00 0.00 C ATOM 544 SG CYS A 39 -0.439 0.058 2.132 1.00 0.00 S ATOM 0 H CYS A 39 2.164 1.125 4.242 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.403 2.537 3.800 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.146 -0.391 4.424 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.446 0.331 4.302 1.00 0.00 H new ATOM 549 N PRO A 40 -1.089 2.483 6.282 1.00 0.00 N ATOM 550 CA PRO A 40 -1.312 2.733 7.709 1.00 0.00 C ATOM 551 C PRO A 40 -1.471 1.443 8.506 1.00 0.00 C ATOM 552 O PRO A 40 -1.561 0.356 7.935 1.00 0.00 O ATOM 553 CB PRO A 40 -2.613 3.538 7.729 1.00 0.00 C ATOM 554 CG PRO A 40 -3.326 3.134 6.485 1.00 0.00 C ATOM 555 CD PRO A 40 -2.255 2.863 5.463 1.00 0.00 C ATOM 0 HA PRO A 40 -0.469 3.248 8.169 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.205 3.312 8.616 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.415 4.610 7.742 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.936 2.247 6.655 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.998 3.923 6.147 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.544 2.064 4.780 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.049 3.743 4.854 1.00 0.00 H new ATOM 563 N SER A 41 -1.505 1.570 9.828 1.00 0.00 N ATOM 564 CA SER A 41 -1.653 0.414 10.704 1.00 0.00 C ATOM 565 C SER A 41 -3.102 0.254 11.154 1.00 0.00 C ATOM 566 O SER A 41 -3.370 -0.222 12.257 1.00 0.00 O ATOM 567 CB SER A 41 -0.740 0.550 11.923 1.00 0.00 C ATOM 568 OG SER A 41 0.600 0.221 11.598 1.00 0.00 O ATOM 0 H SER A 41 -1.432 2.462 10.317 1.00 0.00 H new ATOM 0 HA SER A 41 -1.366 -0.475 10.142 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.785 1.571 12.302 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.094 -0.103 12.721 1.00 0.00 H new ATOM 0 HG SER A 41 1.163 0.318 12.394 1.00 0.00 H new ATOM 574 N TYR A 42 -4.031 0.656 10.294 1.00 0.00 N ATOM 575 CA TYR A 42 -5.453 0.558 10.603 1.00 0.00 C ATOM 576 C TYR A 42 -6.240 0.058 9.393 1.00 0.00 C ATOM 577 O TYR A 42 -6.740 0.853 8.597 1.00 0.00 O ATOM 578 CB TYR A 42 -5.993 1.917 11.052 1.00 0.00 C ATOM 579 CG TYR A 42 -5.221 2.527 12.199 1.00 0.00 C ATOM 580 CD1 TYR A 42 -5.120 1.872 13.420 1.00 0.00 C ATOM 581 CD2 TYR A 42 -4.592 3.759 12.061 1.00 0.00 C ATOM 582 CE1 TYR A 42 -4.415 2.427 14.471 1.00 0.00 C ATOM 583 CE2 TYR A 42 -3.885 4.320 13.108 1.00 0.00 C ATOM 584 CZ TYR A 42 -3.800 3.650 14.310 1.00 0.00 C ATOM 585 OH TYR A 42 -3.097 4.206 15.355 1.00 0.00 O ATOM 0 H TYR A 42 -3.825 1.053 9.377 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.575 -0.160 11.414 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.973 2.604 10.206 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -7.036 1.804 11.347 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.600 0.913 13.550 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.657 4.286 11.121 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.346 1.905 15.414 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -3.402 5.278 12.985 1.00 0.00 H new ATOM 0 HH TYR A 42 -2.724 5.069 15.076 1.00 0.00 H new ATOM 595 N PRO A 43 -6.361 -1.272 9.241 1.00 0.00 N ATOM 596 CA PRO A 43 -7.092 -1.875 8.121 1.00 0.00 C ATOM 597 C PRO A 43 -8.498 -1.303 7.972 1.00 0.00 C ATOM 598 O PRO A 43 -9.062 -1.293 6.878 1.00 0.00 O ATOM 599 CB PRO A 43 -7.154 -3.358 8.494 1.00 0.00 C ATOM 600 CG PRO A 43 -5.980 -3.574 9.384 1.00 0.00 C ATOM 601 CD PRO A 43 -5.796 -2.290 10.146 1.00 0.00 C ATOM 0 HA PRO A 43 -6.604 -1.683 7.165 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.087 -3.599 9.004 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.101 -3.991 7.609 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.153 -4.409 10.063 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.089 -3.814 8.804 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.318 -2.312 11.102 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.745 -2.097 10.361 1.00 0.00 H new ATOM 609 N GLY A 44 -9.059 -0.830 9.080 1.00 0.00 N ATOM 610 CA GLY A 44 -10.395 -0.263 9.050 1.00 0.00 C ATOM 611 C GLY A 44 -11.431 -1.188 9.659 1.00 0.00 C ATOM 612 O GLY A 44 -11.194 -2.388 9.802 1.00 0.00 O ATOM 0 H GLY A 44 -8.613 -0.829 9.997 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.397 0.684 9.589 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.670 -0.043 8.018 1.00 0.00 H new ATOM 616 N ASN A 45 -12.582 -0.629 10.018 1.00 0.00 N ATOM 617 CA ASN A 45 -13.658 -1.412 10.614 1.00 0.00 C ATOM 618 C ASN A 45 -14.797 -1.617 9.621 1.00 0.00 C ATOM 619 O ASN A 45 -15.488 -2.635 9.654 1.00 0.00 O ATOM 620 CB ASN A 45 -14.182 -0.720 11.874 1.00 0.00 C ATOM 621 CG ASN A 45 -13.066 -0.295 12.807 1.00 0.00 C ATOM 622 OD1 ASN A 45 -12.888 0.891 13.083 1.00 0.00 O ATOM 623 ND2 ASN A 45 -12.305 -1.266 13.300 1.00 0.00 N ATOM 0 H ASN A 45 -12.793 0.363 9.907 1.00 0.00 H new ATOM 0 HA ASN A 45 -13.256 -2.389 10.884 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -14.766 0.155 11.588 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -14.856 -1.395 12.402 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.538 -1.041 13.934 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -12.488 -2.237 13.045 1.00 0.00 H new ATOM 630 N GLY A 46 -14.988 -0.642 8.738 1.00 0.00 N ATOM 631 CA GLY A 46 -16.045 -0.734 7.748 1.00 0.00 C ATOM 632 C GLY A 46 -17.226 0.158 8.074 1.00 0.00 C ATOM 633 O GLY A 46 -17.347 0.578 9.244 1.00 0.00 O ATOM 634 OXT GLY A 46 -18.029 0.439 7.160 1.00 0.00 O ATOM 0 H GLY A 46 -14.430 0.210 8.690 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -15.647 -0.462 6.770 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -16.383 -1.768 7.678 1.00 0.00 H new TER 638 GLY A 46