USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 299 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 28 SER OG : rot 137:sc= 0.637 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -2.17 K(o=-1.5,f=-4.4!) USER MOD Single : A 1 ALA N :NH3+ 131:sc= 0.0258 (180deg=0) USER MOD Single : A 2 MET CE :methyl -161:sc= -0.0305 (180deg=-0.289) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00134 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) 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 99:sc= 1.21 USER MOD Single : A 21 THR OG1 : rot -77:sc= 0.0876 USER MOD Single : A 24 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0246) USER MOD Single : A 25 THR OG1 : rot 137:sc= 1.03 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 31:sc= 0.891 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 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.676 10.897 4.951 1.00 0.00 N ATOM 2 CA ALA A 1 9.901 10.105 5.233 1.00 0.00 C ATOM 3 C ALA A 1 11.016 10.453 4.253 1.00 0.00 C ATOM 4 O ALA A 1 10.759 10.763 3.090 1.00 0.00 O ATOM 5 CB ALA A 1 9.592 8.616 5.173 1.00 0.00 C ATOM 0 H1 ALA A 1 7.853 10.263 4.917 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.538 11.603 5.702 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.778 11.381 4.036 1.00 0.00 H new ATOM 0 HA ALA A 1 10.242 10.355 6.238 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.498 8.048 5.382 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.832 8.372 5.915 1.00 0.00 H new ATOM 0 HB3 ALA A 1 9.224 8.361 4.179 1.00 0.00 H new ATOM 13 N MET A 2 12.255 10.400 4.731 1.00 0.00 N ATOM 14 CA MET A 2 13.410 10.711 3.897 1.00 0.00 C ATOM 15 C MET A 2 14.056 9.435 3.366 1.00 0.00 C ATOM 16 O MET A 2 15.279 9.346 3.256 1.00 0.00 O ATOM 17 CB MET A 2 14.434 11.524 4.691 1.00 0.00 C ATOM 18 CG MET A 2 15.151 12.576 3.860 1.00 0.00 C ATOM 19 SD MET A 2 16.632 11.936 3.056 1.00 0.00 S ATOM 20 CE MET A 2 17.740 11.786 4.455 1.00 0.00 C ATOM 0 H MET A 2 12.485 10.145 5.691 1.00 0.00 H new ATOM 0 HA MET A 2 13.067 11.303 3.049 1.00 0.00 H new ATOM 0 HB2 MET A 2 13.930 12.013 5.525 1.00 0.00 H new ATOM 0 HB3 MET A 2 15.172 10.845 5.118 1.00 0.00 H new ATOM 0 HG2 MET A 2 14.469 12.962 3.102 1.00 0.00 H new ATOM 0 HG3 MET A 2 15.424 13.415 4.500 1.00 0.00 H new ATOM 0 HE1 MET A 2 18.769 11.733 4.100 1.00 0.00 H new ATOM 0 HE2 MET A 2 17.625 12.653 5.105 1.00 0.00 H new ATOM 0 HE3 MET A 2 17.501 10.880 5.013 1.00 0.00 H new ATOM 30 N ASP A 3 13.226 8.450 3.039 1.00 0.00 N ATOM 31 CA ASP A 3 13.716 7.178 2.519 1.00 0.00 C ATOM 32 C ASP A 3 13.020 6.821 1.210 1.00 0.00 C ATOM 33 O ASP A 3 13.671 6.484 0.221 1.00 0.00 O ATOM 34 CB ASP A 3 13.498 6.066 3.546 1.00 0.00 C ATOM 35 CG ASP A 3 14.588 6.030 4.599 1.00 0.00 C ATOM 36 OD1 ASP A 3 15.342 5.035 4.640 1.00 0.00 O ATOM 37 OD2 ASP A 3 14.688 6.997 5.384 1.00 0.00 O ATOM 0 H ASP A 3 12.211 8.508 3.125 1.00 0.00 H new ATOM 0 HA ASP A 3 14.784 7.280 2.325 1.00 0.00 H new ATOM 0 HB2 ASP A 3 12.532 6.208 4.031 1.00 0.00 H new ATOM 0 HB3 ASP A 3 13.459 5.105 3.034 1.00 0.00 H new ATOM 42 N CYS A 4 11.693 6.895 1.211 1.00 0.00 N ATOM 43 CA CYS A 4 10.909 6.580 0.023 1.00 0.00 C ATOM 44 C CYS A 4 11.139 5.136 -0.413 1.00 0.00 C ATOM 45 O CYS A 4 12.221 4.785 -0.885 1.00 0.00 O ATOM 46 CB CYS A 4 11.267 7.533 -1.118 1.00 0.00 C ATOM 47 SG CYS A 4 10.719 9.251 -0.851 1.00 0.00 S ATOM 0 H CYS A 4 11.138 7.170 2.021 1.00 0.00 H new ATOM 0 HA CYS A 4 9.855 6.702 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.348 7.525 -1.258 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.823 7.161 -2.041 1.00 0.00 H new ATOM 52 N THR A 5 10.116 4.304 -0.252 1.00 0.00 N ATOM 53 CA THR A 5 10.207 2.898 -0.628 1.00 0.00 C ATOM 54 C THR A 5 9.450 2.632 -1.926 1.00 0.00 C ATOM 55 O THR A 5 8.747 3.504 -2.436 1.00 0.00 O ATOM 56 CB THR A 5 9.654 2.012 0.489 1.00 0.00 C ATOM 57 OG1 THR A 5 9.705 2.685 1.735 1.00 0.00 O ATOM 58 CG2 THR A 5 10.402 0.706 0.642 1.00 0.00 C ATOM 0 H THR A 5 9.214 4.579 0.136 1.00 0.00 H new ATOM 0 HA THR A 5 11.258 2.657 -0.785 1.00 0.00 H new ATOM 0 HB THR A 5 8.626 1.792 0.201 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.345 2.103 2.436 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.959 0.126 1.451 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.339 0.140 -0.287 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.448 0.910 0.873 1.00 0.00 H new ATOM 66 N THR A 6 9.598 1.421 -2.453 1.00 0.00 N ATOM 67 CA THR A 6 8.929 1.039 -3.691 1.00 0.00 C ATOM 68 C THR A 6 7.823 0.024 -3.421 1.00 0.00 C ATOM 69 O THR A 6 7.847 -0.681 -2.412 1.00 0.00 O ATOM 70 CB THR A 6 9.938 0.459 -4.683 1.00 0.00 C ATOM 71 OG1 THR A 6 10.979 -0.217 -4.001 1.00 0.00 O ATOM 72 CG2 THR A 6 10.575 1.506 -5.571 1.00 0.00 C ATOM 0 H THR A 6 10.175 0.687 -2.042 1.00 0.00 H new ATOM 0 HA THR A 6 8.479 1.933 -4.122 1.00 0.00 H new ATOM 0 HB THR A 6 9.366 -0.225 -5.310 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.613 -0.582 -4.652 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.280 1.027 -6.250 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.802 2.013 -6.149 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.103 2.234 -4.955 1.00 0.00 H new ATOM 80 N GLY A 7 6.855 -0.045 -4.329 1.00 0.00 N ATOM 81 CA GLY A 7 5.754 -0.976 -4.170 1.00 0.00 C ATOM 82 C GLY A 7 4.447 -0.428 -4.711 1.00 0.00 C ATOM 83 O GLY A 7 4.348 0.763 -5.010 1.00 0.00 O ATOM 0 H GLY A 7 6.814 0.527 -5.172 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.993 -1.908 -4.683 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.634 -1.215 -3.113 1.00 0.00 H new ATOM 87 N PRO A 8 3.415 -1.278 -4.851 1.00 0.00 N ATOM 88 CA PRO A 8 2.109 -0.858 -5.365 1.00 0.00 C ATOM 89 C PRO A 8 1.308 -0.061 -4.340 1.00 0.00 C ATOM 90 O PRO A 8 0.201 -0.448 -3.962 1.00 0.00 O ATOM 91 CB PRO A 8 1.414 -2.185 -5.674 1.00 0.00 C ATOM 92 CG PRO A 8 2.016 -3.154 -4.717 1.00 0.00 C ATOM 93 CD PRO A 8 3.444 -2.717 -4.521 1.00 0.00 C ATOM 0 HA PRO A 8 2.201 -0.195 -6.226 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.335 -2.109 -5.536 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.583 -2.490 -6.707 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.475 -3.154 -3.771 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.970 -4.170 -5.110 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.778 -2.887 -3.498 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.124 -3.264 -5.174 1.00 0.00 H new ATOM 101 N CYS A 9 1.873 1.057 -3.892 1.00 0.00 N ATOM 102 CA CYS A 9 1.210 1.910 -2.911 1.00 0.00 C ATOM 103 C CYS A 9 2.064 3.132 -2.586 1.00 0.00 C ATOM 104 O CYS A 9 2.110 3.583 -1.442 1.00 0.00 O ATOM 105 CB CYS A 9 0.920 1.122 -1.632 1.00 0.00 C ATOM 106 SG CYS A 9 -0.629 1.601 -0.799 1.00 0.00 S ATOM 0 H CYS A 9 2.788 1.393 -4.193 1.00 0.00 H new ATOM 0 HA CYS A 9 0.268 2.251 -3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.877 0.060 -1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.750 1.257 -0.938 1.00 0.00 H new ATOM 111 N CYS A 10 2.739 3.663 -3.601 1.00 0.00 N ATOM 112 CA CYS A 10 3.592 4.832 -3.423 1.00 0.00 C ATOM 113 C CYS A 10 3.754 5.592 -4.735 1.00 0.00 C ATOM 114 O CYS A 10 3.881 4.989 -5.801 1.00 0.00 O ATOM 115 CB CYS A 10 4.964 4.413 -2.890 1.00 0.00 C ATOM 116 SG CYS A 10 5.081 4.390 -1.072 1.00 0.00 S ATOM 0 H CYS A 10 2.711 3.302 -4.555 1.00 0.00 H new ATOM 0 HA CYS A 10 3.115 5.492 -2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.202 3.420 -3.271 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.718 5.095 -3.283 1.00 0.00 H new ATOM 121 N ARG A 11 3.749 6.918 -4.651 1.00 0.00 N ATOM 122 CA ARG A 11 3.897 7.760 -5.832 1.00 0.00 C ATOM 123 C ARG A 11 5.366 8.077 -6.094 1.00 0.00 C ATOM 124 O ARG A 11 5.745 9.239 -6.247 1.00 0.00 O ATOM 125 CB ARG A 11 3.102 9.057 -5.662 1.00 0.00 C ATOM 126 CG ARG A 11 2.486 9.567 -6.955 1.00 0.00 C ATOM 127 CD ARG A 11 1.043 9.111 -7.102 1.00 0.00 C ATOM 128 NE ARG A 11 0.625 9.060 -8.501 1.00 0.00 N ATOM 129 CZ ARG A 11 0.935 8.068 -9.332 1.00 0.00 C ATOM 130 NH1 ARG A 11 1.665 7.043 -8.910 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.514 8.101 -10.589 1.00 0.00 N ATOM 0 H ARG A 11 3.644 7.433 -3.777 1.00 0.00 H new ATOM 0 HA ARG A 11 3.505 7.213 -6.690 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.310 8.895 -4.931 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.759 9.825 -5.254 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.528 10.656 -6.975 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.070 9.210 -7.803 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.927 8.125 -6.653 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.390 9.790 -6.553 1.00 0.00 H new ATOM 0 HE ARG A 11 0.062 9.830 -8.862 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.991 7.013 -7.944 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.899 6.285 -9.552 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.047 8.886 -10.918 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.751 7.341 -11.226 1.00 0.00 H new ATOM 145 N GLN A 12 6.192 7.034 -6.142 1.00 0.00 N ATOM 146 CA GLN A 12 7.625 7.192 -6.385 1.00 0.00 C ATOM 147 C GLN A 12 8.341 7.773 -5.165 1.00 0.00 C ATOM 148 O GLN A 12 9.533 8.072 -5.222 1.00 0.00 O ATOM 149 CB GLN A 12 7.866 8.090 -7.600 1.00 0.00 C ATOM 150 CG GLN A 12 6.962 7.774 -8.780 1.00 0.00 C ATOM 151 CD GLN A 12 7.611 8.092 -10.113 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.330 9.123 -10.723 1.00 0.00 O ATOM 153 NE2 GLN A 12 8.486 7.205 -10.572 1.00 0.00 N ATOM 0 H GLN A 12 5.893 6.067 -6.015 1.00 0.00 H new ATOM 0 HA GLN A 12 8.034 6.201 -6.581 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.718 9.130 -7.308 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.905 7.992 -7.913 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.692 6.718 -8.754 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.036 8.342 -8.686 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.689 6.363 -10.033 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.955 7.365 -11.463 1.00 0.00 H new ATOM 162 N CYS A 13 7.612 7.931 -4.062 1.00 0.00 N ATOM 163 CA CYS A 13 8.187 8.475 -2.837 1.00 0.00 C ATOM 164 C CYS A 13 7.140 8.545 -1.730 1.00 0.00 C ATOM 165 O CYS A 13 7.338 8.008 -0.639 1.00 0.00 O ATOM 166 CB CYS A 13 8.772 9.867 -3.095 1.00 0.00 C ATOM 167 SG CYS A 13 10.552 10.004 -2.729 1.00 0.00 S ATOM 0 H CYS A 13 6.623 7.690 -3.993 1.00 0.00 H new ATOM 0 HA CYS A 13 8.987 7.809 -2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.605 10.132 -4.139 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.230 10.595 -2.491 1.00 0.00 H new ATOM 172 N LYS A 14 6.025 9.209 -2.017 1.00 0.00 N ATOM 173 CA LYS A 14 4.946 9.348 -1.046 1.00 0.00 C ATOM 174 C LYS A 14 4.063 8.105 -1.034 1.00 0.00 C ATOM 175 O LYS A 14 3.761 7.536 -2.083 1.00 0.00 O ATOM 176 CB LYS A 14 4.103 10.585 -1.364 1.00 0.00 C ATOM 177 CG LYS A 14 4.927 11.841 -1.594 1.00 0.00 C ATOM 178 CD LYS A 14 4.218 12.809 -2.526 1.00 0.00 C ATOM 179 CE LYS A 14 4.739 12.694 -3.950 1.00 0.00 C ATOM 180 NZ LYS A 14 4.610 13.977 -4.695 1.00 0.00 N ATOM 0 H LYS A 14 5.845 9.659 -2.914 1.00 0.00 H new ATOM 0 HA LYS A 14 5.391 9.465 -0.058 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.503 10.387 -2.252 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.408 10.762 -0.543 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.121 12.330 -0.639 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.895 11.570 -2.016 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.146 12.610 -2.512 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.357 13.829 -2.168 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.785 12.390 -3.930 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.190 11.913 -4.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.976 13.856 -5.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.609 14.255 -4.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.155 14.717 -4.208 1.00 0.00 H new ATOM 194 N LEU A 15 3.652 7.689 0.159 1.00 0.00 N ATOM 195 CA LEU A 15 2.803 6.513 0.307 1.00 0.00 C ATOM 196 C LEU A 15 1.334 6.910 0.406 1.00 0.00 C ATOM 197 O LEU A 15 1.002 7.982 0.913 1.00 0.00 O ATOM 198 CB LEU A 15 3.212 5.715 1.547 1.00 0.00 C ATOM 199 CG LEU A 15 3.489 6.554 2.795 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.078 5.799 4.049 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.960 6.939 2.861 1.00 0.00 C ATOM 0 H LEU A 15 3.893 8.149 1.037 1.00 0.00 H new ATOM 0 HA LEU A 15 2.933 5.889 -0.578 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.422 5.000 1.777 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.106 5.138 1.310 1.00 0.00 H new ATOM 0 HG LEU A 15 2.896 7.467 2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.283 6.412 4.927 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.013 5.573 4.005 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.644 4.870 4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.140 7.536 3.755 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.571 6.037 2.898 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.224 7.520 1.978 1.00 0.00 H new ATOM 213 N LYS A 16 0.457 6.038 -0.082 1.00 0.00 N ATOM 214 CA LYS A 16 -0.978 6.298 -0.050 1.00 0.00 C ATOM 215 C LYS A 16 -1.465 6.485 1.385 1.00 0.00 C ATOM 216 O LYS A 16 -0.869 5.961 2.326 1.00 0.00 O ATOM 217 CB LYS A 16 -1.740 5.150 -0.714 1.00 0.00 C ATOM 218 CG LYS A 16 -1.973 5.356 -2.202 1.00 0.00 C ATOM 219 CD LYS A 16 -2.048 4.031 -2.943 1.00 0.00 C ATOM 220 CE LYS A 16 -2.053 4.234 -4.449 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.417 4.538 -4.964 1.00 0.00 N ATOM 0 H LYS A 16 0.715 5.146 -0.504 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.168 7.218 -0.602 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.186 4.223 -0.566 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.703 5.028 -0.217 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.899 5.911 -2.353 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.167 5.961 -2.617 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.199 3.407 -2.662 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.950 3.496 -2.644 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.377 5.049 -4.708 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.672 3.337 -4.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.378 4.670 -5.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.057 3.749 -4.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.771 5.408 -4.517 1.00 0.00 H new ATOM 235 N PRO A 17 -2.562 7.240 1.572 1.00 0.00 N ATOM 236 CA PRO A 17 -3.128 7.496 2.900 1.00 0.00 C ATOM 237 C PRO A 17 -3.374 6.210 3.682 1.00 0.00 C ATOM 238 O PRO A 17 -3.749 5.186 3.111 1.00 0.00 O ATOM 239 CB PRO A 17 -4.454 8.196 2.595 1.00 0.00 C ATOM 240 CG PRO A 17 -4.253 8.822 1.259 1.00 0.00 C ATOM 241 CD PRO A 17 -3.334 7.903 0.504 1.00 0.00 C ATOM 0 HA PRO A 17 -2.454 8.085 3.522 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.282 7.487 2.579 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.690 8.944 3.352 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.202 8.940 0.737 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.817 9.816 1.356 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.890 7.183 -0.096 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.686 8.454 -0.178 1.00 0.00 H new ATOM 249 N ALA A 18 -3.160 6.271 4.992 1.00 0.00 N ATOM 250 CA ALA A 18 -3.359 5.112 5.854 1.00 0.00 C ATOM 251 C ALA A 18 -4.824 4.691 5.876 1.00 0.00 C ATOM 252 O ALA A 18 -5.669 5.376 6.452 1.00 0.00 O ATOM 253 CB ALA A 18 -2.873 5.413 7.264 1.00 0.00 C ATOM 0 H ALA A 18 -2.849 7.111 5.480 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.776 4.285 5.450 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.028 4.539 7.897 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.811 5.659 7.238 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.431 6.257 7.669 1.00 0.00 H new ATOM 259 N GLY A 19 -5.119 3.559 5.244 1.00 0.00 N ATOM 260 CA GLY A 19 -6.483 3.065 5.203 1.00 0.00 C ATOM 261 C GLY A 19 -7.063 3.076 3.801 1.00 0.00 C ATOM 262 O GLY A 19 -8.277 3.170 3.626 1.00 0.00 O ATOM 0 H GLY A 19 -4.437 2.975 4.759 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.510 2.049 5.596 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.107 3.676 5.856 1.00 0.00 H new ATOM 266 N THR A 20 -6.192 2.977 2.801 1.00 0.00 N ATOM 267 CA THR A 20 -6.625 2.975 1.409 1.00 0.00 C ATOM 268 C THR A 20 -6.575 1.566 0.828 1.00 0.00 C ATOM 269 O THR A 20 -6.001 0.657 1.428 1.00 0.00 O ATOM 270 CB THR A 20 -5.748 3.913 0.579 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.457 5.097 1.301 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.382 4.321 -0.733 1.00 0.00 C ATOM 0 H THR A 20 -5.183 2.897 2.929 1.00 0.00 H new ATOM 0 HA THR A 20 -7.656 3.328 1.374 1.00 0.00 H new ATOM 0 HB THR A 20 -4.841 3.347 0.366 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.563 5.028 1.696 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.707 4.986 -1.272 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.575 3.433 -1.336 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.322 4.838 -0.538 1.00 0.00 H new ATOM 280 N THR A 21 -7.180 1.391 -0.342 1.00 0.00 N ATOM 281 CA THR A 21 -7.204 0.090 -1.002 1.00 0.00 C ATOM 282 C THR A 21 -6.239 0.062 -2.183 1.00 0.00 C ATOM 283 O THR A 21 -6.482 0.694 -3.211 1.00 0.00 O ATOM 284 CB THR A 21 -8.622 -0.244 -1.473 1.00 0.00 C ATOM 285 OG1 THR A 21 -9.544 0.739 -1.036 1.00 0.00 O ATOM 286 CG2 THR A 21 -9.114 -1.586 -0.977 1.00 0.00 C ATOM 0 H THR A 21 -7.660 2.132 -0.852 1.00 0.00 H new ATOM 0 HA THR A 21 -6.886 -0.662 -0.280 1.00 0.00 H new ATOM 0 HB THR A 21 -8.565 -0.273 -2.561 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.745 0.600 -0.087 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.124 -1.762 -1.346 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.453 -2.373 -1.340 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.120 -1.591 0.113 1.00 0.00 H new ATOM 294 N CYS A 22 -5.144 -0.676 -2.029 1.00 0.00 N ATOM 295 CA CYS A 22 -4.143 -0.788 -3.083 1.00 0.00 C ATOM 296 C CYS A 22 -4.338 -2.071 -3.884 1.00 0.00 C ATOM 297 O CYS A 22 -4.049 -2.118 -5.079 1.00 0.00 O ATOM 298 CB CYS A 22 -2.736 -0.756 -2.483 1.00 0.00 C ATOM 299 SG CYS A 22 -2.460 -1.984 -1.166 1.00 0.00 S ATOM 0 H CYS A 22 -4.928 -1.205 -1.184 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.263 0.061 -3.756 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.010 -0.923 -3.278 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.546 0.240 -2.082 1.00 0.00 H new ATOM 304 N TRP A 23 -4.832 -3.109 -3.217 1.00 0.00 N ATOM 305 CA TRP A 23 -5.067 -4.394 -3.865 1.00 0.00 C ATOM 306 C TRP A 23 -6.523 -4.822 -3.709 1.00 0.00 C ATOM 307 O TRP A 23 -7.038 -4.910 -2.595 1.00 0.00 O ATOM 308 CB TRP A 23 -4.142 -5.461 -3.278 1.00 0.00 C ATOM 309 CG TRP A 23 -3.625 -6.427 -4.300 1.00 0.00 C ATOM 310 CD1 TRP A 23 -3.375 -6.171 -5.618 1.00 0.00 C ATOM 311 CD2 TRP A 23 -3.295 -7.805 -4.089 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.910 -7.305 -6.238 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.852 -8.322 -5.321 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.331 -8.651 -2.977 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.448 -9.646 -5.471 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.930 -9.966 -3.127 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.493 -10.452 -4.366 1.00 0.00 C ATOM 0 H TRP A 23 -5.077 -3.085 -2.227 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.852 -4.283 -4.928 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.298 -4.972 -2.791 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.679 -6.013 -2.506 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.521 -5.217 -6.102 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.650 -7.378 -7.222 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.666 -8.284 -2.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.111 -10.023 -6.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.954 -10.629 -2.275 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.185 -11.484 -4.451 1.00 0.00 H new ATOM 328 N LYS A 24 -7.180 -5.088 -4.833 1.00 0.00 N ATOM 329 CA LYS A 24 -8.577 -5.508 -4.820 1.00 0.00 C ATOM 330 C LYS A 24 -8.803 -6.678 -5.771 1.00 0.00 C ATOM 331 O LYS A 24 -9.831 -6.756 -6.443 1.00 0.00 O ATOM 332 CB LYS A 24 -9.485 -4.339 -5.206 1.00 0.00 C ATOM 333 CG LYS A 24 -9.327 -3.123 -4.307 1.00 0.00 C ATOM 334 CD LYS A 24 -9.943 -1.883 -4.933 1.00 0.00 C ATOM 335 CE LYS A 24 -8.891 -1.020 -5.610 1.00 0.00 C ATOM 336 NZ LYS A 24 -8.762 -1.334 -7.060 1.00 0.00 N ATOM 0 H LYS A 24 -6.768 -5.020 -5.764 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.823 -5.833 -3.809 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.273 -4.050 -6.235 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.523 -4.671 -5.176 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.798 -3.318 -3.344 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.269 -2.947 -4.114 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.697 -2.179 -5.662 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.453 -1.301 -4.165 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.151 0.031 -5.488 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.929 -1.169 -5.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.110 -0.657 -7.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.391 -2.299 -7.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.695 -1.266 -7.514 1.00 0.00 H new ATOM 350 N THR A 25 -7.834 -7.587 -5.823 1.00 0.00 N ATOM 351 CA THR A 25 -7.928 -8.755 -6.692 1.00 0.00 C ATOM 352 C THR A 25 -9.140 -9.607 -6.330 1.00 0.00 C ATOM 353 O THR A 25 -9.627 -9.562 -5.200 1.00 0.00 O ATOM 354 CB THR A 25 -6.652 -9.593 -6.594 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.503 -8.773 -6.712 1.00 0.00 O ATOM 356 CG2 THR A 25 -6.560 -10.669 -7.654 1.00 0.00 C ATOM 0 H THR A 25 -6.976 -7.537 -5.274 1.00 0.00 H new ATOM 0 HA THR A 25 -8.047 -8.405 -7.718 1.00 0.00 H new ATOM 0 HB THR A 25 -6.696 -10.072 -5.616 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.836 -9.047 -6.048 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.632 -11.226 -7.527 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.407 -11.348 -7.557 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.575 -10.209 -8.642 1.00 0.00 H new ATOM 364 N SER A 26 -9.621 -10.383 -7.295 1.00 0.00 N ATOM 365 CA SER A 26 -10.776 -11.246 -7.078 1.00 0.00 C ATOM 366 C SER A 26 -10.507 -12.247 -5.959 1.00 0.00 C ATOM 367 O SER A 26 -11.425 -12.669 -5.256 1.00 0.00 O ATOM 368 CB SER A 26 -11.133 -11.989 -8.367 1.00 0.00 C ATOM 369 OG SER A 26 -12.535 -12.159 -8.487 1.00 0.00 O ATOM 0 H SER A 26 -9.229 -10.432 -8.235 1.00 0.00 H new ATOM 0 HA SER A 26 -11.616 -10.617 -6.783 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.756 -11.434 -9.226 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.643 -12.963 -8.376 1.00 0.00 H new ATOM 0 HG SER A 26 -12.737 -12.635 -9.320 1.00 0.00 H new ATOM 375 N VAL A 27 -9.242 -12.624 -5.799 1.00 0.00 N ATOM 376 CA VAL A 27 -8.853 -13.575 -4.766 1.00 0.00 C ATOM 377 C VAL A 27 -8.915 -12.938 -3.382 1.00 0.00 C ATOM 378 O VAL A 27 -9.212 -13.607 -2.392 1.00 0.00 O ATOM 379 CB VAL A 27 -7.431 -14.115 -5.005 1.00 0.00 C ATOM 380 CG1 VAL A 27 -7.118 -15.245 -4.037 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.272 -14.578 -6.446 1.00 0.00 C ATOM 0 H VAL A 27 -8.470 -12.285 -6.372 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.561 -14.402 -4.816 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.721 -13.308 -4.825 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.109 -15.613 -4.222 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.188 -14.877 -3.013 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.832 -16.056 -4.181 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.261 -14.957 -6.597 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.991 -15.370 -6.655 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.450 -13.739 -7.119 1.00 0.00 H new ATOM 391 N SER A 28 -8.632 -11.641 -3.320 1.00 0.00 N ATOM 392 CA SER A 28 -8.656 -10.913 -2.057 1.00 0.00 C ATOM 393 C SER A 28 -8.377 -9.429 -2.277 1.00 0.00 C ATOM 394 O SER A 28 -8.006 -9.014 -3.375 1.00 0.00 O ATOM 395 CB SER A 28 -7.628 -11.498 -1.088 1.00 0.00 C ATOM 396 OG SER A 28 -6.327 -11.013 -1.369 1.00 0.00 O ATOM 0 H SER A 28 -8.383 -11.073 -4.130 1.00 0.00 H new ATOM 0 HA SER A 28 -9.652 -11.017 -1.627 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.902 -11.242 -0.065 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.637 -12.586 -1.157 1.00 0.00 H new ATOM 0 HG SER A 28 -5.875 -10.783 -0.530 1.00 0.00 H new ATOM 402 N SER A 29 -8.559 -8.636 -1.226 1.00 0.00 N ATOM 403 CA SER A 29 -8.326 -7.199 -1.304 1.00 0.00 C ATOM 404 C SER A 29 -7.662 -6.686 -0.031 1.00 0.00 C ATOM 405 O SER A 29 -8.259 -6.711 1.046 1.00 0.00 O ATOM 406 CB SER A 29 -9.645 -6.460 -1.539 1.00 0.00 C ATOM 407 OG SER A 29 -10.498 -6.567 -0.413 1.00 0.00 O ATOM 0 H SER A 29 -8.867 -8.964 -0.311 1.00 0.00 H new ATOM 0 HA SER A 29 -7.657 -7.009 -2.143 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.444 -5.409 -1.748 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.144 -6.870 -2.417 1.00 0.00 H new ATOM 0 HG SER A 29 -9.957 -6.632 0.402 1.00 0.00 H new ATOM 413 N HIS A 30 -6.423 -6.222 -0.161 1.00 0.00 N ATOM 414 CA HIS A 30 -5.678 -5.703 0.980 1.00 0.00 C ATOM 415 C HIS A 30 -5.792 -4.184 1.061 1.00 0.00 C ATOM 416 O HIS A 30 -6.488 -3.561 0.260 1.00 0.00 O ATOM 417 CB HIS A 30 -4.206 -6.111 0.882 1.00 0.00 C ATOM 418 CG HIS A 30 -4.006 -7.564 0.584 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.760 -8.140 0.445 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.902 -8.563 0.397 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.898 -9.428 0.186 1.00 0.00 C ATOM 422 NE2 HIS A 30 -4.187 -9.710 0.152 1.00 0.00 N ATOM 0 H HIS A 30 -5.914 -6.195 -1.045 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.108 -6.129 1.886 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.725 -5.519 0.103 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.707 -5.869 1.820 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.871 -7.648 0.529 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.978 -8.474 0.434 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.093 -10.131 0.029 1.00 0.00 H new ATOM 431 N TYR A 31 -5.104 -3.595 2.034 1.00 0.00 N ATOM 432 CA TYR A 31 -5.128 -2.149 2.220 1.00 0.00 C ATOM 433 C TYR A 31 -3.746 -1.627 2.598 1.00 0.00 C ATOM 434 O TYR A 31 -2.826 -2.404 2.851 1.00 0.00 O ATOM 435 CB TYR A 31 -6.143 -1.770 3.299 1.00 0.00 C ATOM 436 CG TYR A 31 -7.576 -1.792 2.819 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.285 -0.611 2.634 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.220 -2.993 2.550 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.596 -0.628 2.195 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.530 -3.017 2.111 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.213 -1.833 1.935 1.00 0.00 C ATOM 442 OH TYR A 31 -11.518 -1.853 1.497 1.00 0.00 O ATOM 0 H TYR A 31 -4.523 -4.097 2.706 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.424 -1.690 1.276 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.040 -2.456 4.139 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.909 -0.773 3.671 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.804 0.335 2.836 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.688 -3.923 2.686 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.134 0.298 2.056 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.016 -3.959 1.907 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.803 -2.781 1.359 1.00 0.00 H new ATOM 452 N CYS A 32 -3.607 -0.306 2.636 1.00 0.00 N ATOM 453 CA CYS A 32 -2.337 0.320 2.984 1.00 0.00 C ATOM 454 C CYS A 32 -2.417 0.985 4.355 1.00 0.00 C ATOM 455 O CYS A 32 -3.318 1.781 4.618 1.00 0.00 O ATOM 456 CB CYS A 32 -1.946 1.352 1.922 1.00 0.00 C ATOM 457 SG CYS A 32 -0.340 1.027 1.127 1.00 0.00 S ATOM 0 H CYS A 32 -4.359 0.352 2.430 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.574 -0.457 3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.720 1.380 1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.918 2.339 2.383 1.00 0.00 H new ATOM 462 N THR A 33 -1.469 0.652 5.224 1.00 0.00 N ATOM 463 CA THR A 33 -1.433 1.218 6.568 1.00 0.00 C ATOM 464 C THR A 33 -0.473 2.402 6.640 1.00 0.00 C ATOM 465 O THR A 33 0.017 2.751 7.714 1.00 0.00 O ATOM 466 CB THR A 33 -1.019 0.150 7.582 1.00 0.00 C ATOM 467 OG1 THR A 33 0.353 -0.171 7.440 1.00 0.00 O ATOM 468 CG2 THR A 33 -1.807 -1.136 7.452 1.00 0.00 C ATOM 0 H THR A 33 -0.716 -0.006 5.023 1.00 0.00 H new ATOM 0 HA THR A 33 -2.435 1.573 6.810 1.00 0.00 H new ATOM 0 HB THR A 33 -1.224 0.585 8.560 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.599 -0.854 8.098 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.463 -1.850 8.200 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.866 -0.931 7.606 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.659 -1.554 6.456 1.00 0.00 H new ATOM 476 N GLY A 34 -0.208 3.020 5.491 1.00 0.00 N ATOM 477 CA GLY A 34 0.691 4.159 5.449 1.00 0.00 C ATOM 478 C GLY A 34 2.033 3.870 6.095 1.00 0.00 C ATOM 479 O GLY A 34 2.678 4.771 6.632 1.00 0.00 O ATOM 0 H GLY A 34 -0.601 2.751 4.589 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.848 4.455 4.412 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.224 5.004 5.954 1.00 0.00 H new ATOM 483 N ARG A 35 2.454 2.610 6.045 1.00 0.00 N ATOM 484 CA ARG A 35 3.726 2.205 6.631 1.00 0.00 C ATOM 485 C ARG A 35 4.721 1.796 5.549 1.00 0.00 C ATOM 486 O ARG A 35 5.924 2.017 5.683 1.00 0.00 O ATOM 487 CB ARG A 35 3.516 1.049 7.610 1.00 0.00 C ATOM 488 CG ARG A 35 4.722 0.771 8.492 1.00 0.00 C ATOM 489 CD ARG A 35 4.315 0.113 9.800 1.00 0.00 C ATOM 490 NE ARG A 35 5.145 0.557 10.918 1.00 0.00 N ATOM 491 CZ ARG A 35 5.005 0.117 12.166 1.00 0.00 C ATOM 492 NH1 ARG A 35 4.071 -0.778 12.461 1.00 0.00 N ATOM 493 NH2 ARG A 35 5.802 0.574 13.123 1.00 0.00 N ATOM 0 H ARG A 35 1.932 1.852 5.605 1.00 0.00 H new ATOM 0 HA ARG A 35 4.136 3.059 7.170 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.657 1.272 8.243 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.272 0.148 7.048 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.422 0.125 7.961 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.245 1.704 8.700 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.270 0.341 10.011 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.391 -0.970 9.700 1.00 0.00 H new ATOM 0 HE ARG A 35 5.875 1.245 10.731 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.455 -1.133 11.729 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.969 -1.111 13.420 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.522 1.262 12.902 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.695 0.237 14.080 1.00 0.00 H new ATOM 507 N SER A 36 4.210 1.198 4.479 1.00 0.00 N ATOM 508 CA SER A 36 5.054 0.757 3.374 1.00 0.00 C ATOM 509 C SER A 36 4.329 0.907 2.041 1.00 0.00 C ATOM 510 O SER A 36 3.141 1.228 2.001 1.00 0.00 O ATOM 511 CB SER A 36 5.475 -0.700 3.577 1.00 0.00 C ATOM 512 OG SER A 36 6.181 -0.862 4.795 1.00 0.00 O ATOM 0 H SER A 36 3.216 1.007 4.353 1.00 0.00 H new ATOM 0 HA SER A 36 5.943 1.387 3.356 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.593 -1.340 3.577 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.102 -1.020 2.745 1.00 0.00 H new ATOM 0 HG SER A 36 6.437 -1.802 4.902 1.00 0.00 H new ATOM 518 N CYS A 37 5.052 0.672 0.952 1.00 0.00 N ATOM 519 CA CYS A 37 4.477 0.779 -0.385 1.00 0.00 C ATOM 520 C CYS A 37 4.030 -0.586 -0.907 1.00 0.00 C ATOM 521 O CYS A 37 3.702 -0.730 -2.085 1.00 0.00 O ATOM 522 CB CYS A 37 5.492 1.397 -1.350 1.00 0.00 C ATOM 523 SG CYS A 37 6.356 2.858 -0.687 1.00 0.00 S ATOM 0 H CYS A 37 6.037 0.406 0.968 1.00 0.00 H new ATOM 0 HA CYS A 37 3.601 1.424 -0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.231 0.641 -1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.978 1.678 -2.269 1.00 0.00 H new ATOM 528 N GLU A 38 4.019 -1.585 -0.028 1.00 0.00 N ATOM 529 CA GLU A 38 3.611 -2.933 -0.410 1.00 0.00 C ATOM 530 C GLU A 38 2.396 -3.382 0.396 1.00 0.00 C ATOM 531 O GLU A 38 2.418 -3.376 1.626 1.00 0.00 O ATOM 532 CB GLU A 38 4.765 -3.915 -0.204 1.00 0.00 C ATOM 533 CG GLU A 38 5.771 -3.919 -1.344 1.00 0.00 C ATOM 534 CD GLU A 38 5.607 -5.115 -2.261 1.00 0.00 C ATOM 535 OE1 GLU A 38 5.575 -6.254 -1.751 1.00 0.00 O ATOM 536 OE2 GLU A 38 5.511 -4.912 -3.490 1.00 0.00 O ATOM 0 H GLU A 38 4.287 -1.486 0.951 1.00 0.00 H new ATOM 0 HA GLU A 38 3.340 -2.918 -1.466 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.281 -3.667 0.724 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.359 -4.920 -0.085 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.661 -3.003 -1.924 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.781 -3.916 -0.933 1.00 0.00 H new ATOM 543 N CYS A 39 1.338 -3.772 -0.307 1.00 0.00 N ATOM 544 CA CYS A 39 0.113 -4.226 0.342 1.00 0.00 C ATOM 545 C CYS A 39 0.384 -5.442 1.227 1.00 0.00 C ATOM 546 O CYS A 39 0.668 -6.530 0.726 1.00 0.00 O ATOM 547 CB CYS A 39 -0.944 -4.573 -0.708 1.00 0.00 C ATOM 548 SG CYS A 39 -1.159 -3.303 -1.997 1.00 0.00 S ATOM 0 H CYS A 39 1.304 -3.783 -1.326 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.258 -3.416 0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.672 -5.515 -1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.899 -4.732 -0.207 1.00 0.00 H new ATOM 553 N PRO A 40 0.301 -5.277 2.561 1.00 0.00 N ATOM 554 CA PRO A 40 0.540 -6.374 3.506 1.00 0.00 C ATOM 555 C PRO A 40 -0.293 -7.609 3.182 1.00 0.00 C ATOM 556 O PRO A 40 -1.325 -7.517 2.517 1.00 0.00 O ATOM 557 CB PRO A 40 0.120 -5.783 4.853 1.00 0.00 C ATOM 558 CG PRO A 40 0.288 -4.313 4.691 1.00 0.00 C ATOM 559 CD PRO A 40 -0.032 -4.017 3.252 1.00 0.00 C ATOM 0 HA PRO A 40 1.575 -6.715 3.481 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.912 -6.039 5.093 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.740 -6.165 5.664 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.379 -3.768 5.359 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.305 -4.007 4.936 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.081 -3.752 3.120 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.558 -3.183 2.873 1.00 0.00 H new ATOM 567 N SER A 41 0.161 -8.764 3.657 1.00 0.00 N ATOM 568 CA SER A 41 -0.543 -10.019 3.418 1.00 0.00 C ATOM 569 C SER A 41 -1.954 -9.970 3.995 1.00 0.00 C ATOM 570 O SER A 41 -2.880 -10.572 3.451 1.00 0.00 O ATOM 571 CB SER A 41 0.231 -11.187 4.032 1.00 0.00 C ATOM 572 OG SER A 41 0.153 -11.163 5.446 1.00 0.00 O ATOM 0 H SER A 41 1.013 -8.857 4.210 1.00 0.00 H new ATOM 0 HA SER A 41 -0.615 -10.166 2.340 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.170 -12.129 3.659 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.275 -11.139 3.721 1.00 0.00 H new ATOM 0 HG SER A 41 0.654 -11.920 5.814 1.00 0.00 H new ATOM 578 N TYR A 42 -2.111 -9.248 5.101 1.00 0.00 N ATOM 579 CA TYR A 42 -3.409 -9.120 5.752 1.00 0.00 C ATOM 580 C TYR A 42 -4.051 -7.773 5.428 1.00 0.00 C ATOM 581 O TYR A 42 -3.354 -6.781 5.212 1.00 0.00 O ATOM 582 CB TYR A 42 -3.261 -9.277 7.266 1.00 0.00 C ATOM 583 CG TYR A 42 -2.371 -8.231 7.900 1.00 0.00 C ATOM 584 CD1 TYR A 42 -0.993 -8.398 7.942 1.00 0.00 C ATOM 585 CD2 TYR A 42 -2.910 -7.078 8.456 1.00 0.00 C ATOM 586 CE1 TYR A 42 -0.176 -7.445 8.520 1.00 0.00 C ATOM 587 CE2 TYR A 42 -2.100 -6.120 9.035 1.00 0.00 C ATOM 588 CZ TYR A 42 -0.735 -6.308 9.065 1.00 0.00 C ATOM 589 OH TYR A 42 0.075 -5.356 9.641 1.00 0.00 O ATOM 0 H TYR A 42 -1.355 -8.743 5.564 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.057 -9.911 5.373 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.248 -9.229 7.726 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -2.856 -10.266 7.482 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -0.553 -9.287 7.516 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.979 -6.928 8.435 1.00 0.00 H new ATOM 0 HE1 TYR A 42 0.894 -7.590 8.545 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -2.534 -5.228 9.462 1.00 0.00 H new ATOM 0 HH TYR A 42 -0.475 -4.618 9.976 1.00 0.00 H new ATOM 599 N PRO A 43 -5.393 -7.720 5.391 1.00 0.00 N ATOM 600 CA PRO A 43 -6.127 -6.486 5.093 1.00 0.00 C ATOM 601 C PRO A 43 -5.687 -5.323 5.976 1.00 0.00 C ATOM 602 O PRO A 43 -4.778 -5.461 6.794 1.00 0.00 O ATOM 603 CB PRO A 43 -7.583 -6.857 5.383 1.00 0.00 C ATOM 604 CG PRO A 43 -7.641 -8.334 5.203 1.00 0.00 C ATOM 605 CD PRO A 43 -6.300 -8.857 5.638 1.00 0.00 C ATOM 0 HA PRO A 43 -5.956 -6.148 4.071 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.871 -6.570 6.394 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.264 -6.348 4.701 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.442 -8.769 5.801 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.842 -8.593 4.164 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.303 -9.147 6.689 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.007 -9.737 5.065 1.00 0.00 H new ATOM 613 N GLY A 44 -6.339 -4.177 5.804 1.00 0.00 N ATOM 614 CA GLY A 44 -6.001 -3.007 6.593 1.00 0.00 C ATOM 615 C GLY A 44 -7.203 -2.124 6.865 1.00 0.00 C ATOM 616 O GLY A 44 -7.907 -2.373 7.866 1.00 0.00 O ATOM 617 OXT GLY A 44 -7.439 -1.184 6.078 1.00 0.00 O ATOM 0 H GLY A 44 -7.095 -4.038 5.133 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.566 -3.325 7.540 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -5.239 -2.428 6.071 1.00 0.00 H new TER 621 GLY A 44