USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 461 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 12 TYR OH : rot 180:sc= 0.0474 USER MOD Set 1.2: A 65 TYR OH : rot -167:sc= 0.763 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.227 X(o=-0.23,f=-0.15) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 26:sc= 0.577 USER MOD Single : A 13 GLN : amide:sc= -1.16 X(o=-1.2,f=-0.74) USER MOD Single : A 16 GLN : amide:sc= -1.71 K(o=-1.7,f=-4.7!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.25 K(o=-1.3,f=-2.2!) USER MOD Single : A 37 HIS : no HE2:sc= -2.3 K(o=-2.3,f=-4.8!) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.427 USER MOD Single : A 53 TYR OH : rot 63:sc= -2.36! USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 60 THR OG1 : rot 55:sc= 1.49 USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.41 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.859 -12.185 0.196 1.00 0.00 N ATOM 2 CA GLY A 1 -21.514 -11.860 -0.353 1.00 0.00 C ATOM 3 C GLY A 1 -20.604 -13.071 -0.415 1.00 0.00 C ATOM 4 O GLY A 1 -21.017 -14.144 -0.856 1.00 0.00 O ATOM 0 H1 GLY A 1 -23.442 -11.324 0.218 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.317 -12.899 -0.406 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.759 -12.559 1.161 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.625 -11.441 -1.353 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.049 -11.091 0.264 1.00 0.00 H new ATOM 10 N SER A 2 -19.363 -12.900 0.027 1.00 0.00 N ATOM 11 CA SER A 2 -18.392 -13.988 0.020 1.00 0.00 C ATOM 12 C SER A 2 -17.131 -13.595 0.783 1.00 0.00 C ATOM 13 O SER A 2 -16.616 -14.368 1.591 1.00 0.00 O ATOM 14 CB SER A 2 -18.035 -14.371 -1.417 1.00 0.00 C ATOM 15 OG SER A 2 -16.858 -15.160 -1.457 1.00 0.00 O ATOM 0 H SER A 2 -19.006 -12.018 0.395 1.00 0.00 H new ATOM 0 HA SER A 2 -18.842 -14.848 0.516 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.861 -14.922 -1.866 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.893 -13.469 -2.012 1.00 0.00 H new ATOM 0 HG SER A 2 -16.652 -15.393 -2.386 1.00 0.00 H new ATOM 21 N HIS A 3 -16.638 -12.389 0.520 1.00 0.00 N ATOM 22 CA HIS A 3 -15.437 -11.893 1.181 1.00 0.00 C ATOM 23 C HIS A 3 -15.326 -10.378 1.042 1.00 0.00 C ATOM 24 O HIS A 3 -16.154 -9.742 0.390 1.00 0.00 O ATOM 25 CB HIS A 3 -14.194 -12.564 0.596 1.00 0.00 C ATOM 26 CG HIS A 3 -13.100 -12.772 1.596 1.00 0.00 C ATOM 27 ND1 HIS A 3 -11.793 -12.393 1.373 1.00 0.00 N ATOM 28 CD2 HIS A 3 -13.123 -13.323 2.833 1.00 0.00 C ATOM 29 CE1 HIS A 3 -11.060 -12.703 2.428 1.00 0.00 C ATOM 30 NE2 HIS A 3 -11.843 -13.268 3.328 1.00 0.00 N ATOM 0 H HIS A 3 -17.052 -11.737 -0.146 1.00 0.00 H new ATOM 0 HA HIS A 3 -15.508 -12.138 2.241 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -14.477 -13.528 0.173 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -13.814 -11.955 -0.224 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -13.987 -13.730 3.337 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -10.000 -12.524 2.536 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -11.546 -13.608 4.242 1.00 0.00 H new ATOM 39 N THR A 4 -14.297 -9.806 1.658 1.00 0.00 N ATOM 40 CA THR A 4 -14.078 -8.366 1.603 1.00 0.00 C ATOM 41 C THR A 4 -13.208 -7.992 0.404 1.00 0.00 C ATOM 42 O THR A 4 -12.317 -8.747 0.015 1.00 0.00 O ATOM 43 CB THR A 4 -13.422 -7.879 2.896 1.00 0.00 C ATOM 44 OG1 THR A 4 -12.084 -8.336 2.982 1.00 0.00 O ATOM 45 CG2 THR A 4 -14.145 -8.338 4.144 1.00 0.00 C ATOM 0 H THR A 4 -13.602 -10.318 2.201 1.00 0.00 H new ATOM 0 HA THR A 4 -15.047 -7.880 1.491 1.00 0.00 H new ATOM 0 HB THR A 4 -13.466 -6.791 2.850 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.681 -8.013 3.815 1.00 0.00 H new ATOM 0 HG21 THR A 4 -13.628 -7.958 5.025 1.00 0.00 H new ATOM 0 HG22 THR A 4 -15.167 -7.960 4.132 1.00 0.00 H new ATOM 0 HG23 THR A 4 -14.162 -9.427 4.175 1.00 0.00 H new ATOM 53 N PRO A 5 -13.455 -6.815 -0.198 1.00 0.00 N ATOM 54 CA PRO A 5 -12.688 -6.346 -1.356 1.00 0.00 C ATOM 55 C PRO A 5 -11.268 -5.933 -0.981 1.00 0.00 C ATOM 56 O PRO A 5 -10.794 -6.234 0.115 1.00 0.00 O ATOM 57 CB PRO A 5 -13.488 -5.136 -1.842 1.00 0.00 C ATOM 58 CG PRO A 5 -14.193 -4.637 -0.629 1.00 0.00 C ATOM 59 CD PRO A 5 -14.499 -5.852 0.202 1.00 0.00 C ATOM 0 HA PRO A 5 -12.567 -7.124 -2.109 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -12.834 -4.372 -2.262 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -14.194 -5.416 -2.623 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.569 -3.934 -0.077 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -15.107 -4.109 -0.899 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -14.454 -5.631 1.268 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -15.499 -6.236 -0.002 1.00 0.00 H new ATOM 67 N ASP A 6 -10.596 -5.242 -1.895 1.00 0.00 N ATOM 68 CA ASP A 6 -9.226 -4.787 -1.656 1.00 0.00 C ATOM 69 C ASP A 6 -9.218 -3.382 -1.063 1.00 0.00 C ATOM 70 O ASP A 6 -10.143 -2.599 -1.282 1.00 0.00 O ATOM 71 CB ASP A 6 -8.426 -4.806 -2.959 1.00 0.00 C ATOM 72 CG ASP A 6 -9.142 -4.090 -4.087 1.00 0.00 C ATOM 73 OD1 ASP A 6 -10.299 -4.455 -4.383 1.00 0.00 O ATOM 74 OD2 ASP A 6 -8.545 -3.164 -4.675 1.00 0.00 O ATOM 0 H ASP A 6 -10.974 -4.984 -2.807 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.762 -5.468 -0.943 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -7.456 -4.338 -2.793 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -8.236 -5.839 -3.251 1.00 0.00 H new ATOM 79 N GLU A 7 -8.168 -3.068 -0.311 1.00 0.00 N ATOM 80 CA GLU A 7 -8.043 -1.748 0.314 1.00 0.00 C ATOM 81 C GLU A 7 -6.592 -1.282 0.311 1.00 0.00 C ATOM 82 O GLU A 7 -5.679 -2.079 0.523 1.00 0.00 O ATOM 83 CB GLU A 7 -8.574 -1.786 1.748 1.00 0.00 C ATOM 84 CG GLU A 7 -7.811 -2.736 2.656 1.00 0.00 C ATOM 85 CD GLU A 7 -8.464 -2.894 4.015 1.00 0.00 C ATOM 86 OE1 GLU A 7 -9.089 -1.923 4.490 1.00 0.00 O ATOM 87 OE2 GLU A 7 -8.351 -3.990 4.604 1.00 0.00 O ATOM 0 H GLU A 7 -7.393 -3.703 -0.118 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.636 -1.041 -0.267 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.531 -0.782 2.169 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.624 -2.079 1.730 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.739 -3.712 2.176 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.793 -2.369 2.787 1.00 0.00 H new ATOM 94 N SER A 8 -6.379 0.008 0.058 1.00 0.00 N ATOM 95 CA SER A 8 -5.023 0.551 0.019 1.00 0.00 C ATOM 96 C SER A 8 -4.745 1.506 1.180 1.00 0.00 C ATOM 97 O SER A 8 -5.632 2.220 1.661 1.00 0.00 O ATOM 98 CB SER A 8 -4.777 1.266 -1.311 1.00 0.00 C ATOM 99 OG SER A 8 -3.406 1.587 -1.471 1.00 0.00 O ATOM 0 H SER A 8 -7.117 0.689 -0.121 1.00 0.00 H new ATOM 0 HA SER A 8 -4.338 -0.292 0.116 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.104 0.631 -2.135 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.374 2.177 -1.354 1.00 0.00 H new ATOM 0 HG SER A 8 -2.861 0.965 -0.945 1.00 0.00 H new ATOM 105 N PHE A 9 -3.487 1.513 1.611 1.00 0.00 N ATOM 106 CA PHE A 9 -3.032 2.368 2.693 1.00 0.00 C ATOM 107 C PHE A 9 -1.722 3.033 2.293 1.00 0.00 C ATOM 108 O PHE A 9 -0.838 2.392 1.715 1.00 0.00 O ATOM 109 CB PHE A 9 -2.841 1.557 3.976 1.00 0.00 C ATOM 110 CG PHE A 9 -1.814 0.470 3.847 1.00 0.00 C ATOM 111 CD1 PHE A 9 -2.000 -0.570 2.953 1.00 0.00 C ATOM 112 CD2 PHE A 9 -0.661 0.491 4.616 1.00 0.00 C ATOM 113 CE1 PHE A 9 -1.057 -1.569 2.826 1.00 0.00 C ATOM 114 CE2 PHE A 9 0.286 -0.508 4.495 1.00 0.00 C ATOM 115 CZ PHE A 9 0.088 -1.540 3.598 1.00 0.00 C ATOM 0 H PHE A 9 -2.755 0.922 1.216 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.785 3.133 2.883 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.548 2.230 4.782 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.795 1.113 4.262 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.894 -0.600 2.348 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.501 1.297 5.317 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.214 -2.374 2.123 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.180 -0.482 5.101 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.827 -2.322 3.501 1.00 0.00 H new ATOM 125 N LEU A 10 -1.605 4.318 2.594 1.00 0.00 N ATOM 126 CA LEU A 10 -0.400 5.067 2.263 1.00 0.00 C ATOM 127 C LEU A 10 0.515 5.144 3.478 1.00 0.00 C ATOM 128 O LEU A 10 0.086 5.530 4.565 1.00 0.00 O ATOM 129 CB LEU A 10 -0.768 6.466 1.765 1.00 0.00 C ATOM 130 CG LEU A 10 -0.230 6.809 0.374 1.00 0.00 C ATOM 131 CD1 LEU A 10 -1.278 7.558 -0.436 1.00 0.00 C ATOM 132 CD2 LEU A 10 1.048 7.628 0.484 1.00 0.00 C ATOM 0 H LEU A 10 -2.327 4.863 3.065 1.00 0.00 H new ATOM 0 HA LEU A 10 0.133 4.552 1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.854 6.559 1.753 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.393 7.201 2.477 1.00 0.00 H new ATOM 0 HG LEU A 10 0.001 5.878 -0.144 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.876 7.793 -1.422 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.167 6.936 -0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.543 8.482 0.078 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.417 7.863 -0.514 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.842 8.553 1.022 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.802 7.055 1.024 1.00 0.00 H new ATOM 144 N CYS A 11 1.770 4.750 3.295 1.00 0.00 N ATOM 145 CA CYS A 11 2.734 4.750 4.392 1.00 0.00 C ATOM 146 C CYS A 11 3.760 5.869 4.250 1.00 0.00 C ATOM 147 O CYS A 11 4.191 6.210 3.147 1.00 0.00 O ATOM 148 CB CYS A 11 3.427 3.392 4.483 1.00 0.00 C ATOM 149 SG CYS A 11 2.325 2.043 5.024 1.00 0.00 S ATOM 0 H CYS A 11 2.144 4.428 2.402 1.00 0.00 H new ATOM 0 HA CYS A 11 2.185 4.933 5.316 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.844 3.140 3.508 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.264 3.467 5.177 1.00 0.00 H new ATOM 154 N TYR A 12 4.126 6.440 5.393 1.00 0.00 N ATOM 155 CA TYR A 12 5.082 7.540 5.459 1.00 0.00 C ATOM 156 C TYR A 12 6.406 7.086 6.061 1.00 0.00 C ATOM 157 O TYR A 12 6.428 6.469 7.125 1.00 0.00 O ATOM 158 CB TYR A 12 4.499 8.648 6.335 1.00 0.00 C ATOM 159 CG TYR A 12 5.146 9.999 6.146 1.00 0.00 C ATOM 160 CD1 TYR A 12 4.678 10.893 5.192 1.00 0.00 C ATOM 161 CD2 TYR A 12 6.221 10.383 6.936 1.00 0.00 C ATOM 162 CE1 TYR A 12 5.266 12.133 5.028 1.00 0.00 C ATOM 163 CE2 TYR A 12 6.814 11.621 6.780 1.00 0.00 C ATOM 164 CZ TYR A 12 6.333 12.492 5.825 1.00 0.00 C ATOM 165 OH TYR A 12 6.921 13.726 5.666 1.00 0.00 O ATOM 0 H TYR A 12 3.767 6.152 6.303 1.00 0.00 H new ATOM 0 HA TYR A 12 5.266 7.899 4.446 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.433 8.737 6.125 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.595 8.356 7.381 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.841 10.615 4.568 1.00 0.00 H new ATOM 0 HD2 TYR A 12 6.600 9.703 7.685 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.892 12.817 4.280 1.00 0.00 H new ATOM 0 HE2 TYR A 12 7.650 11.905 7.402 1.00 0.00 H new ATOM 0 HH TYR A 12 7.658 13.822 6.305 1.00 0.00 H new ATOM 175 N GLN A 13 7.507 7.419 5.391 1.00 0.00 N ATOM 176 CA GLN A 13 8.836 7.069 5.880 1.00 0.00 C ATOM 177 C GLN A 13 9.784 8.243 5.657 1.00 0.00 C ATOM 178 O GLN A 13 9.698 8.930 4.638 1.00 0.00 O ATOM 179 CB GLN A 13 9.382 5.808 5.188 1.00 0.00 C ATOM 180 CG GLN A 13 8.594 5.366 3.963 1.00 0.00 C ATOM 181 CD GLN A 13 7.646 4.222 4.263 1.00 0.00 C ATOM 182 OE1 GLN A 13 7.989 3.290 4.991 1.00 0.00 O ATOM 183 NE2 GLN A 13 6.446 4.287 3.700 1.00 0.00 N ATOM 0 H GLN A 13 7.504 7.930 4.509 1.00 0.00 H new ATOM 0 HA GLN A 13 8.761 6.852 6.945 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.415 5.990 4.893 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.396 4.991 5.909 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.026 6.212 3.576 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.288 5.062 3.179 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.205 5.078 3.104 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.765 3.546 3.864 1.00 0.00 H new ATOM 192 N PRO A 14 10.705 8.493 6.604 1.00 0.00 N ATOM 193 CA PRO A 14 11.667 9.599 6.501 1.00 0.00 C ATOM 194 C PRO A 14 12.539 9.528 5.247 1.00 0.00 C ATOM 195 O PRO A 14 13.470 10.318 5.091 1.00 0.00 O ATOM 196 CB PRO A 14 12.532 9.452 7.761 1.00 0.00 C ATOM 197 CG PRO A 14 12.292 8.062 8.244 1.00 0.00 C ATOM 198 CD PRO A 14 10.885 7.725 7.845 1.00 0.00 C ATOM 0 HA PRO A 14 11.154 10.558 6.425 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.586 9.613 7.535 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.252 10.185 8.518 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.002 7.365 7.798 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.418 7.997 9.325 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.756 6.655 7.681 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.166 8.019 8.610 1.00 0.00 H new ATOM 206 N ASP A 15 12.243 8.584 4.357 1.00 0.00 N ATOM 207 CA ASP A 15 13.016 8.433 3.128 1.00 0.00 C ATOM 208 C ASP A 15 12.145 8.635 1.890 1.00 0.00 C ATOM 209 O ASP A 15 12.618 9.135 0.869 1.00 0.00 O ATOM 210 CB ASP A 15 13.668 7.050 3.083 1.00 0.00 C ATOM 211 CG ASP A 15 12.687 5.937 3.394 1.00 0.00 C ATOM 212 OD1 ASP A 15 11.640 5.862 2.716 1.00 0.00 O ATOM 213 OD2 ASP A 15 12.965 5.141 4.315 1.00 0.00 O ATOM 0 H ASP A 15 11.479 7.917 4.463 1.00 0.00 H new ATOM 0 HA ASP A 15 13.790 9.201 3.126 1.00 0.00 H new ATOM 0 HB2 ASP A 15 14.098 6.886 2.095 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.490 7.016 3.798 1.00 0.00 H new ATOM 218 N GLN A 16 10.878 8.235 1.974 1.00 0.00 N ATOM 219 CA GLN A 16 9.964 8.367 0.835 1.00 0.00 C ATOM 220 C GLN A 16 8.522 8.087 1.253 1.00 0.00 C ATOM 221 O GLN A 16 8.223 7.956 2.439 1.00 0.00 O ATOM 222 CB GLN A 16 10.378 7.388 -0.269 1.00 0.00 C ATOM 223 CG GLN A 16 11.356 7.973 -1.275 1.00 0.00 C ATOM 224 CD GLN A 16 12.738 7.358 -1.172 1.00 0.00 C ATOM 225 OE1 GLN A 16 13.044 6.646 -0.216 1.00 0.00 O ATOM 226 NE2 GLN A 16 13.583 7.632 -2.160 1.00 0.00 N ATOM 0 H GLN A 16 10.461 7.821 2.808 1.00 0.00 H new ATOM 0 HA GLN A 16 10.021 9.391 0.465 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.827 6.507 0.190 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.486 7.053 -0.797 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.969 7.821 -2.283 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.429 9.050 -1.121 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.287 8.227 -2.934 1.00 0.00 H new ATOM 0 HE22 GLN A 16 14.527 7.247 -2.145 1.00 0.00 H new ATOM 235 N VAL A 17 7.638 7.980 0.265 1.00 0.00 N ATOM 236 CA VAL A 17 6.227 7.690 0.520 1.00 0.00 C ATOM 237 C VAL A 17 5.805 6.471 -0.291 1.00 0.00 C ATOM 238 O VAL A 17 5.861 6.487 -1.521 1.00 0.00 O ATOM 239 CB VAL A 17 5.311 8.884 0.167 1.00 0.00 C ATOM 240 CG1 VAL A 17 5.143 9.799 1.370 1.00 0.00 C ATOM 241 CG2 VAL A 17 5.847 9.661 -1.030 1.00 0.00 C ATOM 0 H VAL A 17 7.873 8.090 -0.722 1.00 0.00 H new ATOM 0 HA VAL A 17 6.119 7.495 1.587 1.00 0.00 H new ATOM 0 HB VAL A 17 4.334 8.487 -0.108 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.495 10.634 1.104 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.696 9.240 2.192 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.117 10.179 1.677 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.180 10.494 -1.252 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.841 10.044 -0.800 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.904 9.001 -1.896 1.00 0.00 H new ATOM 251 N CYS A 18 5.411 5.403 0.396 1.00 0.00 N ATOM 252 CA CYS A 18 5.019 4.170 -0.286 1.00 0.00 C ATOM 253 C CYS A 18 3.540 3.848 -0.091 1.00 0.00 C ATOM 254 O CYS A 18 2.959 4.139 0.953 1.00 0.00 O ATOM 255 CB CYS A 18 5.885 3.006 0.204 1.00 0.00 C ATOM 256 SG CYS A 18 7.654 3.179 -0.207 1.00 0.00 S ATOM 0 H CYS A 18 5.354 5.364 1.414 1.00 0.00 H new ATOM 0 HA CYS A 18 5.177 4.320 -1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.780 2.918 1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.510 2.079 -0.230 1.00 0.00 H new ATOM 261 N CYS A 19 2.942 3.243 -1.117 1.00 0.00 N ATOM 262 CA CYS A 19 1.527 2.870 -1.084 1.00 0.00 C ATOM 263 C CYS A 19 1.355 1.388 -1.396 1.00 0.00 C ATOM 264 O CYS A 19 2.153 0.807 -2.131 1.00 0.00 O ATOM 265 CB CYS A 19 0.746 3.690 -2.108 1.00 0.00 C ATOM 266 SG CYS A 19 -1.033 3.320 -2.170 1.00 0.00 S ATOM 0 H CYS A 19 3.418 3.000 -1.986 1.00 0.00 H new ATOM 0 HA CYS A 19 1.145 3.071 -0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.877 4.749 -1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.175 3.519 -3.095 1.00 0.00 H new ATOM 271 N PHE A 20 0.310 0.777 -0.847 1.00 0.00 N ATOM 272 CA PHE A 20 0.061 -0.646 -1.101 1.00 0.00 C ATOM 273 C PHE A 20 -1.424 -0.996 -1.065 1.00 0.00 C ATOM 274 O PHE A 20 -2.170 -0.529 -0.206 1.00 0.00 O ATOM 275 CB PHE A 20 0.791 -1.539 -0.090 1.00 0.00 C ATOM 276 CG PHE A 20 2.022 -0.932 0.531 1.00 0.00 C ATOM 277 CD1 PHE A 20 1.945 0.212 1.310 1.00 0.00 C ATOM 278 CD2 PHE A 20 3.258 -1.525 0.341 1.00 0.00 C ATOM 279 CE1 PHE A 20 3.081 0.751 1.883 1.00 0.00 C ATOM 280 CE2 PHE A 20 4.397 -0.989 0.911 1.00 0.00 C ATOM 281 CZ PHE A 20 4.308 0.150 1.682 1.00 0.00 C ATOM 0 H PHE A 20 -0.368 1.230 -0.235 1.00 0.00 H new ATOM 0 HA PHE A 20 0.445 -0.832 -2.104 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.095 -1.803 0.706 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.074 -2.467 -0.587 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.988 0.686 1.471 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.333 -2.419 -0.261 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.009 1.643 2.488 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.355 -1.462 0.753 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.196 0.572 2.128 1.00 0.00 H new ATOM 291 N ILE A 21 -1.819 -1.869 -1.987 1.00 0.00 N ATOM 292 CA ILE A 21 -3.194 -2.362 -2.068 1.00 0.00 C ATOM 293 C ILE A 21 -3.238 -3.776 -1.508 1.00 0.00 C ATOM 294 O ILE A 21 -2.544 -4.662 -2.019 1.00 0.00 O ATOM 295 CB ILE A 21 -3.710 -2.375 -3.521 1.00 0.00 C ATOM 296 CG1 ILE A 21 -3.510 -1.004 -4.168 1.00 0.00 C ATOM 297 CG2 ILE A 21 -5.176 -2.775 -3.560 1.00 0.00 C ATOM 298 CD1 ILE A 21 -2.093 -0.760 -4.641 1.00 0.00 C ATOM 0 H ILE A 21 -1.198 -2.255 -2.698 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.834 -1.694 -1.491 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.138 -3.111 -4.087 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.189 -0.909 -5.015 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.784 -0.230 -3.451 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.525 -2.779 -4.593 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.293 -3.771 -3.133 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.763 -2.062 -2.982 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.025 0.231 -5.089 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.411 -0.823 -3.793 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.822 -1.512 -5.382 1.00 0.00 H new ATOM 310 N CYS A 22 -4.004 -3.995 -0.431 1.00 0.00 N ATOM 311 CA CYS A 22 -4.047 -5.328 0.172 1.00 0.00 C ATOM 312 C CYS A 22 -5.364 -6.073 -0.083 1.00 0.00 C ATOM 313 O CYS A 22 -6.230 -5.606 -0.827 1.00 0.00 O ATOM 314 CB CYS A 22 -3.777 -5.283 1.679 1.00 0.00 C ATOM 315 SG CYS A 22 -2.090 -4.764 2.142 1.00 0.00 S ATOM 0 H CYS A 22 -4.583 -3.291 0.026 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.250 -5.883 -0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.491 -4.601 2.141 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.965 -6.272 2.097 1.00 0.00 H new ATOM 320 N ARG A 23 -5.488 -7.247 0.560 1.00 0.00 N ATOM 321 CA ARG A 23 -6.648 -8.110 0.448 1.00 0.00 C ATOM 322 C ARG A 23 -6.725 -8.945 1.735 1.00 0.00 C ATOM 323 O ARG A 23 -6.661 -10.178 1.684 1.00 0.00 O ATOM 324 CB ARG A 23 -6.487 -9.035 -0.764 1.00 0.00 C ATOM 325 CG ARG A 23 -7.777 -9.254 -1.541 1.00 0.00 C ATOM 326 CD ARG A 23 -8.902 -9.744 -0.642 1.00 0.00 C ATOM 327 NE ARG A 23 -9.444 -11.024 -1.092 1.00 0.00 N ATOM 328 CZ ARG A 23 -8.873 -12.201 -0.841 1.00 0.00 C ATOM 329 NH1 ARG A 23 -7.750 -12.266 -0.137 1.00 0.00 N ATOM 330 NH2 ARG A 23 -9.430 -13.317 -1.292 1.00 0.00 N ATOM 0 H ARG A 23 -4.767 -7.617 1.179 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.557 -7.523 0.316 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.737 -8.615 -1.434 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.108 -10.000 -0.426 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.075 -8.322 -2.021 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.604 -9.980 -2.335 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.533 -9.845 0.378 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.699 -9.000 -0.620 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.311 -11.016 -1.630 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.319 -11.411 0.216 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.318 -13.171 0.052 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.295 -13.274 -1.831 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.993 -14.219 -1.100 1.00 0.00 H new ATOM 344 N GLY A 24 -6.796 -8.272 2.901 1.00 0.00 N ATOM 345 CA GLY A 24 -6.830 -8.981 4.161 1.00 0.00 C ATOM 346 C GLY A 24 -6.199 -8.188 5.296 1.00 0.00 C ATOM 347 O GLY A 24 -6.457 -8.471 6.466 1.00 0.00 O ATOM 0 H GLY A 24 -6.830 -7.256 2.980 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.864 -9.212 4.416 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.308 -9.932 4.053 1.00 0.00 H new ATOM 351 N ALA A 25 -5.363 -7.198 4.962 1.00 0.00 N ATOM 352 CA ALA A 25 -4.701 -6.389 5.993 1.00 0.00 C ATOM 353 C ALA A 25 -3.904 -5.248 5.354 1.00 0.00 C ATOM 354 O ALA A 25 -4.226 -4.820 4.250 1.00 0.00 O ATOM 355 CB ALA A 25 -3.800 -7.280 6.832 1.00 0.00 C ATOM 0 H ALA A 25 -5.131 -6.940 4.003 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.456 -5.942 6.640 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.308 -6.681 7.598 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.398 -8.057 7.308 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.047 -7.741 6.193 1.00 0.00 H new ATOM 361 N ALA A 26 -2.874 -4.739 6.042 1.00 0.00 N ATOM 362 CA ALA A 26 -2.073 -3.634 5.486 1.00 0.00 C ATOM 363 C ALA A 26 -1.048 -3.092 6.485 1.00 0.00 C ATOM 364 O ALA A 26 0.147 -3.060 6.198 1.00 0.00 O ATOM 365 CB ALA A 26 -2.989 -2.504 5.036 1.00 0.00 C ATOM 0 H ALA A 26 -2.578 -5.063 6.963 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.522 -4.035 4.635 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.390 -1.691 4.626 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.672 -2.872 4.271 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.562 -2.139 5.888 1.00 0.00 H new ATOM 371 N PRO A 27 -1.512 -2.622 7.658 1.00 0.00 N ATOM 372 CA PRO A 27 -0.646 -2.036 8.692 1.00 0.00 C ATOM 373 C PRO A 27 0.561 -2.897 9.077 1.00 0.00 C ATOM 374 O PRO A 27 0.563 -3.543 10.125 1.00 0.00 O ATOM 375 CB PRO A 27 -1.582 -1.856 9.901 1.00 0.00 C ATOM 376 CG PRO A 27 -2.833 -2.595 9.559 1.00 0.00 C ATOM 377 CD PRO A 27 -2.924 -2.584 8.063 1.00 0.00 C ATOM 0 HA PRO A 27 -0.198 -1.112 8.327 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -1.129 -2.253 10.809 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -1.788 -0.801 10.083 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.800 -3.616 9.940 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.704 -2.116 10.006 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.478 -3.443 7.684 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.428 -1.691 7.694 1.00 0.00 H new ATOM 385 N LEU A 28 1.601 -2.870 8.245 1.00 0.00 N ATOM 386 CA LEU A 28 2.828 -3.617 8.526 1.00 0.00 C ATOM 387 C LEU A 28 4.055 -2.734 8.282 1.00 0.00 C ATOM 388 O LEU A 28 4.983 -3.128 7.576 1.00 0.00 O ATOM 389 CB LEU A 28 2.914 -4.876 7.661 1.00 0.00 C ATOM 390 CG LEU A 28 4.003 -5.869 8.072 1.00 0.00 C ATOM 391 CD1 LEU A 28 3.623 -6.570 9.368 1.00 0.00 C ATOM 392 CD2 LEU A 28 4.244 -6.884 6.965 1.00 0.00 C ATOM 0 H LEU A 28 1.620 -2.341 7.373 1.00 0.00 H new ATOM 0 HA LEU A 28 2.806 -3.919 9.573 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.950 -5.384 7.689 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.087 -4.577 6.627 1.00 0.00 H new ATOM 0 HG LEU A 28 4.928 -5.317 8.239 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.409 -7.273 9.646 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.501 -5.831 10.159 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.686 -7.110 9.229 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.022 -7.582 7.275 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.323 -7.432 6.767 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.561 -6.366 6.059 1.00 0.00 H new ATOM 404 N PRO A 29 4.071 -1.516 8.860 1.00 0.00 N ATOM 405 CA PRO A 29 5.184 -0.575 8.695 1.00 0.00 C ATOM 406 C PRO A 29 6.387 -0.927 9.564 1.00 0.00 C ATOM 407 O PRO A 29 6.428 -1.988 10.187 1.00 0.00 O ATOM 408 CB PRO A 29 4.578 0.753 9.140 1.00 0.00 C ATOM 409 CG PRO A 29 3.558 0.373 10.156 1.00 0.00 C ATOM 410 CD PRO A 29 3.003 -0.956 9.714 1.00 0.00 C ATOM 0 HA PRO A 29 5.569 -0.573 7.675 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.335 1.413 9.564 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.126 1.284 8.302 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.005 0.299 11.148 1.00 0.00 H new ATOM 0 HG3 PRO A 29 2.770 1.124 10.217 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.790 -1.604 10.564 1.00 0.00 H new ATOM 0 HD3 PRO A 29 2.070 -0.837 9.162 1.00 0.00 H new ATOM 418 N SER A 30 7.368 -0.028 9.598 1.00 0.00 N ATOM 419 CA SER A 30 8.578 -0.247 10.391 1.00 0.00 C ATOM 420 C SER A 30 9.299 1.082 10.681 1.00 0.00 C ATOM 421 O SER A 30 9.541 1.408 11.843 1.00 0.00 O ATOM 422 CB SER A 30 9.524 -1.194 9.650 1.00 0.00 C ATOM 423 OG SER A 30 10.519 -1.704 10.520 1.00 0.00 O ATOM 0 H SER A 30 7.351 0.856 9.089 1.00 0.00 H new ATOM 0 HA SER A 30 8.284 -0.694 11.341 1.00 0.00 H new ATOM 0 HB2 SER A 30 8.955 -2.018 9.220 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.997 -0.666 8.821 1.00 0.00 H new ATOM 0 HG SER A 30 11.110 -2.308 10.023 1.00 0.00 H new ATOM 429 N GLU A 31 9.660 1.854 9.629 1.00 0.00 N ATOM 430 CA GLU A 31 10.359 3.122 9.835 1.00 0.00 C ATOM 431 C GLU A 31 9.425 4.318 9.643 1.00 0.00 C ATOM 432 O GLU A 31 9.857 5.381 9.201 1.00 0.00 O ATOM 433 CB GLU A 31 11.539 3.231 8.867 1.00 0.00 C ATOM 434 CG GLU A 31 11.149 3.047 7.409 1.00 0.00 C ATOM 435 CD GLU A 31 11.826 1.851 6.769 1.00 0.00 C ATOM 436 OE1 GLU A 31 11.475 0.707 7.128 1.00 0.00 O ATOM 437 OE2 GLU A 31 12.707 2.058 5.908 1.00 0.00 O ATOM 0 H GLU A 31 9.479 1.619 8.653 1.00 0.00 H new ATOM 0 HA GLU A 31 10.722 3.138 10.863 1.00 0.00 H new ATOM 0 HB2 GLU A 31 12.009 4.207 8.988 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.286 2.483 9.132 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.068 2.928 7.339 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.408 3.947 6.852 1.00 0.00 H new ATOM 444 N GLY A 32 8.147 4.147 9.980 1.00 0.00 N ATOM 445 CA GLY A 32 7.194 5.245 9.832 1.00 0.00 C ATOM 446 C GLY A 32 5.775 4.822 10.154 1.00 0.00 C ATOM 447 O GLY A 32 5.568 3.904 10.947 1.00 0.00 O ATOM 0 H GLY A 32 7.755 3.281 10.349 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.484 6.066 10.488 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.235 5.624 8.811 1.00 0.00 H new ATOM 451 N GLU A 33 4.790 5.484 9.548 1.00 0.00 N ATOM 452 CA GLU A 33 3.392 5.136 9.808 1.00 0.00 C ATOM 453 C GLU A 33 2.596 5.030 8.501 1.00 0.00 C ATOM 454 O GLU A 33 3.185 5.007 7.422 1.00 0.00 O ATOM 455 CB GLU A 33 2.749 6.172 10.734 1.00 0.00 C ATOM 456 CG GLU A 33 2.593 7.545 10.099 1.00 0.00 C ATOM 457 CD GLU A 33 3.529 8.576 10.699 1.00 0.00 C ATOM 458 OE1 GLU A 33 3.211 9.106 11.784 1.00 0.00 O ATOM 459 OE2 GLU A 33 4.579 8.854 10.083 1.00 0.00 O ATOM 0 H GLU A 33 4.928 6.249 8.887 1.00 0.00 H new ATOM 0 HA GLU A 33 3.373 4.162 10.297 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.768 5.811 11.043 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.354 6.265 11.636 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.781 7.469 9.028 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.563 7.882 10.219 1.00 0.00 H new ATOM 466 N CYS A 34 1.257 4.967 8.592 1.00 0.00 N ATOM 467 CA CYS A 34 0.412 4.866 7.396 1.00 0.00 C ATOM 468 C CYS A 34 -0.996 5.376 7.688 1.00 0.00 C ATOM 469 O CYS A 34 -1.430 5.402 8.840 1.00 0.00 O ATOM 470 CB CYS A 34 0.338 3.414 6.892 1.00 0.00 C ATOM 471 SG CYS A 34 1.912 2.490 6.964 1.00 0.00 S ATOM 0 H CYS A 34 0.743 4.984 9.473 1.00 0.00 H new ATOM 0 HA CYS A 34 0.864 5.484 6.620 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.407 2.879 7.480 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.015 3.421 5.861 1.00 0.00 H new ATOM 476 N ASN A 35 -1.705 5.781 6.639 1.00 0.00 N ATOM 477 CA ASN A 35 -3.067 6.291 6.787 1.00 0.00 C ATOM 478 C ASN A 35 -3.996 5.684 5.736 1.00 0.00 C ATOM 479 O ASN A 35 -3.558 5.326 4.643 1.00 0.00 O ATOM 480 CB ASN A 35 -3.076 7.818 6.674 1.00 0.00 C ATOM 481 CG ASN A 35 -3.788 8.480 7.837 1.00 0.00 C ATOM 482 OD1 ASN A 35 -4.915 8.957 7.700 1.00 0.00 O ATOM 483 ND2 ASN A 35 -3.133 8.513 8.992 1.00 0.00 N ATOM 0 H ASN A 35 -1.362 5.767 5.679 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.431 6.004 7.774 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.050 8.182 6.625 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.561 8.108 5.742 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -3.563 8.946 9.810 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.200 8.106 9.061 1.00 0.00 H new ATOM 490 N PRO A 36 -5.297 5.560 6.056 1.00 0.00 N ATOM 491 CA PRO A 36 -6.288 4.992 5.134 1.00 0.00 C ATOM 492 C PRO A 36 -6.340 5.738 3.804 1.00 0.00 C ATOM 493 O PRO A 36 -6.234 6.963 3.764 1.00 0.00 O ATOM 494 CB PRO A 36 -7.615 5.151 5.885 1.00 0.00 C ATOM 495 CG PRO A 36 -7.234 5.266 7.320 1.00 0.00 C ATOM 496 CD PRO A 36 -5.902 5.960 7.339 1.00 0.00 C ATOM 0 HA PRO A 36 -6.051 3.960 4.875 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.156 6.035 5.548 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.268 4.295 5.717 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.978 5.835 7.877 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.169 4.283 7.787 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.012 7.042 7.412 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -5.295 5.643 8.187 1.00 0.00 H new ATOM 504 N HIS A 37 -6.502 4.989 2.717 1.00 0.00 N ATOM 505 CA HIS A 37 -6.566 5.581 1.378 1.00 0.00 C ATOM 506 C HIS A 37 -7.020 4.529 0.368 1.00 0.00 C ATOM 507 O HIS A 37 -6.213 3.729 -0.099 1.00 0.00 O ATOM 508 CB HIS A 37 -5.195 6.143 0.982 1.00 0.00 C ATOM 509 CG HIS A 37 -5.210 6.917 -0.300 1.00 0.00 C ATOM 510 ND1 HIS A 37 -5.864 8.122 -0.443 1.00 0.00 N ATOM 511 CD2 HIS A 37 -4.638 6.657 -1.500 1.00 0.00 C ATOM 512 CE1 HIS A 37 -5.696 8.569 -1.675 1.00 0.00 C ATOM 513 NE2 HIS A 37 -4.955 7.699 -2.336 1.00 0.00 N ATOM 0 H HIS A 37 -6.591 3.973 2.733 1.00 0.00 H new ATOM 0 HA HIS A 37 -7.287 6.399 1.384 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.832 6.788 1.782 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.487 5.319 0.891 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -6.395 8.595 0.288 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.043 5.791 -1.752 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -6.097 9.489 -2.073 1.00 0.00 H new ATOM 522 N PRO A 38 -8.326 4.508 0.028 1.00 0.00 N ATOM 523 CA PRO A 38 -8.899 3.545 -0.911 1.00 0.00 C ATOM 524 C PRO A 38 -7.918 3.086 -1.990 1.00 0.00 C ATOM 525 O PRO A 38 -7.455 1.943 -1.965 1.00 0.00 O ATOM 526 CB PRO A 38 -10.060 4.334 -1.508 1.00 0.00 C ATOM 527 CG PRO A 38 -10.540 5.200 -0.386 1.00 0.00 C ATOM 528 CD PRO A 38 -9.363 5.423 0.542 1.00 0.00 C ATOM 0 HA PRO A 38 -9.189 2.613 -0.427 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.737 4.932 -2.361 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.849 3.671 -1.864 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.915 6.150 -0.767 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.363 4.721 0.145 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.027 6.460 0.519 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.621 5.194 1.576 1.00 0.00 H new ATOM 536 N THR A 39 -7.601 3.974 -2.930 1.00 0.00 N ATOM 537 CA THR A 39 -6.669 3.640 -4.009 1.00 0.00 C ATOM 538 C THR A 39 -6.029 4.907 -4.587 1.00 0.00 C ATOM 539 O THR A 39 -5.980 5.939 -3.918 1.00 0.00 O ATOM 540 CB THR A 39 -7.395 2.864 -5.110 1.00 0.00 C ATOM 541 OG1 THR A 39 -8.588 2.284 -4.612 1.00 0.00 O ATOM 542 CG2 THR A 39 -6.560 1.753 -5.707 1.00 0.00 C ATOM 0 H THR A 39 -7.971 4.924 -2.968 1.00 0.00 H new ATOM 0 HA THR A 39 -5.877 3.014 -3.598 1.00 0.00 H new ATOM 0 HB THR A 39 -7.607 3.597 -5.888 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.038 1.794 -5.331 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.133 1.243 -6.481 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.654 2.173 -6.144 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.290 1.041 -4.927 1.00 0.00 H new ATOM 550 N ALA A 40 -5.531 4.829 -5.827 1.00 0.00 N ATOM 551 CA ALA A 40 -4.890 5.988 -6.467 1.00 0.00 C ATOM 552 C ALA A 40 -4.348 5.623 -7.849 1.00 0.00 C ATOM 553 O ALA A 40 -4.259 4.446 -8.196 1.00 0.00 O ATOM 554 CB ALA A 40 -3.762 6.513 -5.587 1.00 0.00 C ATOM 0 H ALA A 40 -5.558 3.987 -6.403 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.642 6.767 -6.591 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.294 7.371 -6.069 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -4.165 6.815 -4.621 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.019 5.729 -5.441 1.00 0.00 H new ATOM 560 N PRO A 41 -3.973 6.632 -8.655 1.00 0.00 N ATOM 561 CA PRO A 41 -3.433 6.412 -10.001 1.00 0.00 C ATOM 562 C PRO A 41 -1.983 5.932 -9.973 1.00 0.00 C ATOM 563 O PRO A 41 -1.527 5.252 -10.890 1.00 0.00 O ATOM 564 CB PRO A 41 -3.524 7.797 -10.640 1.00 0.00 C ATOM 565 CG PRO A 41 -3.396 8.744 -9.497 1.00 0.00 C ATOM 566 CD PRO A 41 -4.042 8.067 -8.317 1.00 0.00 C ATOM 0 HA PRO A 41 -3.977 5.637 -10.541 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.731 7.949 -11.372 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.471 7.932 -11.163 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.349 8.968 -9.292 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.887 9.691 -9.719 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.512 8.286 -7.390 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.072 8.397 -8.181 1.00 0.00 H new ATOM 574 N TRP A 42 -1.277 6.280 -8.902 1.00 0.00 N ATOM 575 CA TRP A 42 0.116 5.886 -8.721 1.00 0.00 C ATOM 576 C TRP A 42 0.176 4.570 -7.928 1.00 0.00 C ATOM 577 O TRP A 42 0.957 3.680 -8.272 1.00 0.00 O ATOM 578 CB TRP A 42 0.901 6.991 -8.003 1.00 0.00 C ATOM 579 CG TRP A 42 0.564 7.163 -6.554 1.00 0.00 C ATOM 580 CD1 TRP A 42 -0.539 7.776 -6.034 1.00 0.00 C ATOM 581 CD2 TRP A 42 1.351 6.735 -5.436 1.00 0.00 C ATOM 582 NE1 TRP A 42 -0.485 7.757 -4.661 1.00 0.00 N ATOM 583 CE2 TRP A 42 0.665 7.121 -4.270 1.00 0.00 C ATOM 584 CE3 TRP A 42 2.570 6.060 -5.308 1.00 0.00 C ATOM 585 CZ2 TRP A 42 1.157 6.858 -2.995 1.00 0.00 C ATOM 586 CZ3 TRP A 42 3.057 5.797 -4.040 1.00 0.00 C ATOM 587 CH2 TRP A 42 2.352 6.196 -2.900 1.00 0.00 C ATOM 0 H TRP A 42 -1.653 6.841 -8.137 1.00 0.00 H new ATOM 0 HA TRP A 42 0.575 5.733 -9.698 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.966 6.776 -8.090 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.723 7.936 -8.517 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.337 8.212 -6.616 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.186 8.152 -4.035 1.00 0.00 H new ATOM 0 HE3 TRP A 42 3.121 5.750 -6.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.616 7.165 -2.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 3.996 5.275 -3.929 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.759 5.977 -1.924 1.00 0.00 H new ATOM 598 N CYS A 43 -0.675 4.418 -6.877 1.00 0.00 N ATOM 599 CA CYS A 43 -0.686 3.168 -6.108 1.00 0.00 C ATOM 600 C CYS A 43 -0.833 1.975 -7.080 1.00 0.00 C ATOM 601 O CYS A 43 -0.193 0.943 -6.888 1.00 0.00 O ATOM 602 CB CYS A 43 -1.837 3.164 -5.083 1.00 0.00 C ATOM 603 SG CYS A 43 -1.668 4.404 -3.762 1.00 0.00 S ATOM 0 H CYS A 43 -1.337 5.126 -6.560 1.00 0.00 H new ATOM 0 HA CYS A 43 0.252 3.081 -5.560 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.776 3.336 -5.608 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.901 2.175 -4.630 1.00 0.00 H new ATOM 608 N ARG A 44 -1.651 2.119 -8.157 1.00 0.00 N ATOM 609 CA ARG A 44 -1.804 1.040 -9.124 1.00 0.00 C ATOM 610 C ARG A 44 -0.712 1.158 -10.195 1.00 0.00 C ATOM 611 O ARG A 44 -0.198 0.143 -10.663 1.00 0.00 O ATOM 612 CB ARG A 44 -3.189 1.096 -9.779 1.00 0.00 C ATOM 613 CG ARG A 44 -3.453 2.371 -10.564 1.00 0.00 C ATOM 614 CD ARG A 44 -4.451 2.138 -11.689 1.00 0.00 C ATOM 615 NE ARG A 44 -3.802 1.637 -12.900 1.00 0.00 N ATOM 616 CZ ARG A 44 -3.727 0.349 -13.230 1.00 0.00 C ATOM 617 NH1 ARG A 44 -4.268 -0.582 -12.453 1.00 0.00 N ATOM 618 NH2 ARG A 44 -3.110 -0.011 -14.348 1.00 0.00 N ATOM 0 H ARG A 44 -2.195 2.957 -8.360 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.707 0.085 -8.608 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.298 0.242 -10.447 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.950 0.995 -9.005 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -3.834 3.141 -9.892 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.517 2.744 -10.979 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -5.207 1.425 -11.361 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.968 3.071 -11.914 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.380 2.317 -13.532 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.747 -0.314 -11.593 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.204 -1.566 -12.716 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.695 0.698 -14.952 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.051 -0.997 -14.603 1.00 0.00 H new ATOM 632 N GLU A 45 -0.337 2.405 -10.582 1.00 0.00 N ATOM 633 CA GLU A 45 0.719 2.583 -11.596 1.00 0.00 C ATOM 634 C GLU A 45 1.940 1.688 -11.287 1.00 0.00 C ATOM 635 O GLU A 45 2.636 1.272 -12.214 1.00 0.00 O ATOM 636 CB GLU A 45 1.157 4.055 -11.655 1.00 0.00 C ATOM 637 CG GLU A 45 2.396 4.378 -10.828 1.00 0.00 C ATOM 638 CD GLU A 45 3.682 4.158 -11.601 1.00 0.00 C ATOM 639 OE1 GLU A 45 3.924 4.900 -12.575 1.00 0.00 O ATOM 640 OE2 GLU A 45 4.447 3.242 -11.232 1.00 0.00 O ATOM 0 H GLU A 45 -0.737 3.270 -10.219 1.00 0.00 H new ATOM 0 HA GLU A 45 0.310 2.289 -12.563 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.349 4.323 -12.694 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.333 4.680 -11.312 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.348 5.415 -10.497 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.403 3.757 -9.932 1.00 0.00 H new ATOM 647 N GLY A 46 2.215 1.380 -9.992 1.00 0.00 N ATOM 648 CA GLY A 46 3.386 0.522 -9.702 1.00 0.00 C ATOM 649 C GLY A 46 3.053 -0.712 -8.878 1.00 0.00 C ATOM 650 O GLY A 46 3.889 -1.606 -8.748 1.00 0.00 O ATOM 0 H GLY A 46 1.679 1.691 -9.182 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.837 0.208 -10.643 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.134 1.111 -9.171 1.00 0.00 H new ATOM 654 N ALA A 47 1.842 -0.785 -8.328 1.00 0.00 N ATOM 655 CA ALA A 47 1.452 -1.951 -7.534 1.00 0.00 C ATOM 656 C ALA A 47 0.714 -2.975 -8.389 1.00 0.00 C ATOM 657 O ALA A 47 -0.312 -3.516 -7.981 1.00 0.00 O ATOM 658 CB ALA A 47 0.600 -1.531 -6.345 1.00 0.00 C ATOM 0 H ALA A 47 1.125 -0.065 -8.414 1.00 0.00 H new ATOM 0 HA ALA A 47 2.361 -2.420 -7.157 1.00 0.00 H new ATOM 0 HB1 ALA A 47 0.321 -2.413 -5.768 1.00 0.00 H new ATOM 0 HB2 ALA A 47 1.168 -0.849 -5.713 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -0.300 -1.030 -6.701 1.00 0.00 H new ATOM 664 N VAL A 48 1.249 -3.242 -9.577 1.00 0.00 N ATOM 665 CA VAL A 48 0.643 -4.212 -10.488 1.00 0.00 C ATOM 666 C VAL A 48 1.286 -5.594 -10.333 1.00 0.00 C ATOM 667 O VAL A 48 1.382 -6.351 -11.299 1.00 0.00 O ATOM 668 CB VAL A 48 0.778 -3.762 -11.955 1.00 0.00 C ATOM 669 CG1 VAL A 48 -0.169 -2.610 -12.250 1.00 0.00 C ATOM 670 CG2 VAL A 48 2.216 -3.374 -12.264 1.00 0.00 C ATOM 0 H VAL A 48 2.098 -2.803 -9.932 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.413 -4.273 -10.227 1.00 0.00 H new ATOM 0 HB VAL A 48 0.506 -4.598 -12.599 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.059 -2.306 -13.291 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.196 -2.928 -12.071 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.068 -1.768 -11.599 1.00 0.00 H new ATOM 0 HG21 VAL A 48 2.292 -3.059 -13.305 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.519 -2.554 -11.613 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.868 -4.231 -12.096 1.00 0.00 H new ATOM 680 N GLU A 49 1.725 -5.920 -9.114 1.00 0.00 N ATOM 681 CA GLU A 49 2.356 -7.211 -8.846 1.00 0.00 C ATOM 682 C GLU A 49 1.921 -7.737 -7.481 1.00 0.00 C ATOM 683 O GLU A 49 1.749 -6.966 -6.538 1.00 0.00 O ATOM 684 CB GLU A 49 3.882 -7.074 -8.901 1.00 0.00 C ATOM 685 CG GLU A 49 4.463 -6.224 -7.782 1.00 0.00 C ATOM 686 CD GLU A 49 4.452 -4.743 -8.108 1.00 0.00 C ATOM 687 OE1 GLU A 49 4.904 -4.375 -9.213 1.00 0.00 O ATOM 688 OE2 GLU A 49 3.991 -3.952 -7.259 1.00 0.00 O ATOM 0 H GLU A 49 1.654 -5.308 -8.301 1.00 0.00 H new ATOM 0 HA GLU A 49 2.041 -7.922 -9.610 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.328 -8.068 -8.859 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.164 -6.638 -9.859 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.894 -6.395 -6.868 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.487 -6.541 -7.584 1.00 0.00 H new ATOM 695 N TRP A 50 1.739 -9.049 -7.380 1.00 0.00 N ATOM 696 CA TRP A 50 1.314 -9.660 -6.120 1.00 0.00 C ATOM 697 C TRP A 50 2.487 -9.822 -5.158 1.00 0.00 C ATOM 698 O TRP A 50 3.636 -9.973 -5.572 1.00 0.00 O ATOM 699 CB TRP A 50 0.670 -11.022 -6.376 1.00 0.00 C ATOM 700 CG TRP A 50 -0.799 -10.945 -6.661 1.00 0.00 C ATOM 701 CD1 TRP A 50 -1.448 -11.435 -7.757 1.00 0.00 C ATOM 702 CD2 TRP A 50 -1.804 -10.343 -5.835 1.00 0.00 C ATOM 703 NE1 TRP A 50 -2.795 -11.176 -7.664 1.00 0.00 N ATOM 704 CE2 TRP A 50 -3.038 -10.506 -6.493 1.00 0.00 C ATOM 705 CE3 TRP A 50 -1.780 -9.682 -4.603 1.00 0.00 C ATOM 706 CZ2 TRP A 50 -4.235 -10.034 -5.960 1.00 0.00 C ATOM 707 CZ3 TRP A 50 -2.969 -9.214 -4.075 1.00 0.00 C ATOM 708 CH2 TRP A 50 -4.181 -9.392 -4.752 1.00 0.00 C ATOM 0 H TRP A 50 1.877 -9.708 -8.147 1.00 0.00 H new ATOM 0 HA TRP A 50 0.582 -8.994 -5.663 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.171 -11.499 -7.218 1.00 0.00 H new ATOM 0 HB3 TRP A 50 0.830 -11.660 -5.507 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -0.973 -11.951 -8.578 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -3.499 -11.439 -8.354 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -0.850 -9.540 -4.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -5.172 -10.169 -6.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -2.962 -8.702 -3.124 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -5.093 -9.015 -4.312 1.00 0.00 H new ATOM 719 N VAL A 51 2.172 -9.797 -3.871 1.00 0.00 N ATOM 720 CA VAL A 51 3.176 -9.948 -2.817 1.00 0.00 C ATOM 721 C VAL A 51 2.493 -10.304 -1.496 1.00 0.00 C ATOM 722 O VAL A 51 2.024 -9.428 -0.769 1.00 0.00 O ATOM 723 CB VAL A 51 4.021 -8.666 -2.640 1.00 0.00 C ATOM 724 CG1 VAL A 51 3.155 -7.489 -2.218 1.00 0.00 C ATOM 725 CG2 VAL A 51 5.140 -8.900 -1.637 1.00 0.00 C ATOM 0 H VAL A 51 1.221 -9.673 -3.525 1.00 0.00 H new ATOM 0 HA VAL A 51 3.849 -10.752 -3.114 1.00 0.00 H new ATOM 0 HB VAL A 51 4.467 -8.420 -3.604 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.778 -6.602 -2.102 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.398 -7.303 -2.980 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.668 -7.717 -1.270 1.00 0.00 H new ATOM 0 HG21 VAL A 51 5.725 -7.987 -1.525 1.00 0.00 H new ATOM 0 HG22 VAL A 51 4.713 -9.178 -0.674 1.00 0.00 H new ATOM 0 HG23 VAL A 51 5.786 -9.703 -1.993 1.00 0.00 H new ATOM 735 N PRO A 52 2.406 -11.608 -1.182 1.00 0.00 N ATOM 736 CA PRO A 52 1.758 -12.091 0.038 1.00 0.00 C ATOM 737 C PRO A 52 2.088 -11.261 1.276 1.00 0.00 C ATOM 738 O PRO A 52 3.211 -11.297 1.781 1.00 0.00 O ATOM 739 CB PRO A 52 2.317 -13.504 0.181 1.00 0.00 C ATOM 740 CG PRO A 52 2.552 -13.955 -1.220 1.00 0.00 C ATOM 741 CD PRO A 52 2.917 -12.723 -2.008 1.00 0.00 C ATOM 0 HA PRO A 52 0.672 -12.036 -0.037 1.00 0.00 H new ATOM 0 HB2 PRO A 52 3.241 -13.509 0.760 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.614 -14.159 0.696 1.00 0.00 H new ATOM 0 HG2 PRO A 52 3.353 -14.694 -1.261 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.660 -14.428 -1.630 1.00 0.00 H new ATOM 0 HD2 PRO A 52 3.994 -12.649 -2.157 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.458 -12.731 -2.997 1.00 0.00 H new ATOM 749 N TYR A 53 1.089 -10.538 1.778 1.00 0.00 N ATOM 750 CA TYR A 53 1.258 -9.724 2.980 1.00 0.00 C ATOM 751 C TYR A 53 0.831 -10.558 4.194 1.00 0.00 C ATOM 752 O TYR A 53 -0.059 -11.403 4.092 1.00 0.00 O ATOM 753 CB TYR A 53 0.458 -8.415 2.845 1.00 0.00 C ATOM 754 CG TYR A 53 0.303 -7.622 4.126 1.00 0.00 C ATOM 755 CD1 TYR A 53 -0.572 -8.043 5.110 1.00 0.00 C ATOM 756 CD2 TYR A 53 1.021 -6.450 4.342 1.00 0.00 C ATOM 757 CE1 TYR A 53 -0.735 -7.325 6.279 1.00 0.00 C ATOM 758 CE2 TYR A 53 0.865 -5.724 5.511 1.00 0.00 C ATOM 759 CZ TYR A 53 -0.017 -6.168 6.475 1.00 0.00 C ATOM 760 OH TYR A 53 -0.182 -5.450 7.638 1.00 0.00 O ATOM 0 H TYR A 53 0.154 -10.499 1.371 1.00 0.00 H new ATOM 0 HA TYR A 53 2.301 -9.438 3.115 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.946 -7.784 2.102 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.534 -8.652 2.460 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -1.139 -8.950 4.962 1.00 0.00 H new ATOM 0 HD2 TYR A 53 1.710 -6.101 3.587 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -1.423 -7.671 7.036 1.00 0.00 H new ATOM 0 HE2 TYR A 53 1.430 -4.817 5.667 1.00 0.00 H new ATOM 0 HH TYR A 53 0.100 -5.995 8.402 1.00 0.00 H new ATOM 770 N SER A 54 1.502 -10.351 5.324 1.00 0.00 N ATOM 771 CA SER A 54 1.229 -11.133 6.563 1.00 0.00 C ATOM 772 C SER A 54 -0.259 -11.544 6.713 1.00 0.00 C ATOM 773 O SER A 54 -0.635 -12.632 6.279 1.00 0.00 O ATOM 774 CB SER A 54 1.670 -10.335 7.791 1.00 0.00 C ATOM 775 OG SER A 54 3.070 -10.117 7.783 1.00 0.00 O ATOM 0 H SER A 54 2.240 -9.654 5.424 1.00 0.00 H new ATOM 0 HA SER A 54 1.805 -12.055 6.482 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.150 -9.377 7.812 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.388 -10.871 8.697 1.00 0.00 H new ATOM 0 HG SER A 54 3.326 -9.603 8.578 1.00 0.00 H new ATOM 781 N THR A 55 -1.102 -10.702 7.351 1.00 0.00 N ATOM 782 CA THR A 55 -2.517 -11.050 7.558 1.00 0.00 C ATOM 783 C THR A 55 -3.341 -11.082 6.240 1.00 0.00 C ATOM 784 O THR A 55 -4.503 -11.489 6.279 1.00 0.00 O ATOM 785 CB THR A 55 -3.136 -10.030 8.518 1.00 0.00 C ATOM 786 OG1 THR A 55 -2.562 -10.150 9.807 1.00 0.00 O ATOM 787 CG2 THR A 55 -4.636 -10.170 8.674 1.00 0.00 C ATOM 0 H THR A 55 -0.829 -9.793 7.724 1.00 0.00 H new ATOM 0 HA THR A 55 -2.548 -12.058 7.971 1.00 0.00 H new ATOM 0 HB THR A 55 -2.927 -9.057 8.072 1.00 0.00 H new ATOM 0 HG1 THR A 55 -2.967 -9.490 10.408 1.00 0.00 H new ATOM 0 HG21 THR A 55 -5.002 -9.414 9.369 1.00 0.00 H new ATOM 0 HG22 THR A 55 -5.117 -10.035 7.705 1.00 0.00 H new ATOM 0 HG23 THR A 55 -4.871 -11.162 9.061 1.00 0.00 H new ATOM 795 N GLY A 56 -2.790 -10.653 5.070 1.00 0.00 N ATOM 796 CA GLY A 56 -3.610 -10.684 3.847 1.00 0.00 C ATOM 797 C GLY A 56 -2.780 -10.502 2.576 1.00 0.00 C ATOM 798 O GLY A 56 -1.589 -10.227 2.667 1.00 0.00 O ATOM 0 H GLY A 56 -1.838 -10.303 4.958 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.143 -11.634 3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.364 -9.898 3.900 1.00 0.00 H new ATOM 802 N GLN A 57 -3.386 -10.651 1.379 1.00 0.00 N ATOM 803 CA GLN A 57 -2.619 -10.478 0.133 1.00 0.00 C ATOM 804 C GLN A 57 -2.428 -8.991 -0.150 1.00 0.00 C ATOM 805 O GLN A 57 -3.236 -8.178 0.291 1.00 0.00 O ATOM 806 CB GLN A 57 -3.342 -11.151 -1.037 1.00 0.00 C ATOM 807 CG GLN A 57 -2.459 -12.096 -1.834 1.00 0.00 C ATOM 808 CD GLN A 57 -3.196 -13.343 -2.284 1.00 0.00 C ATOM 809 OE1 GLN A 57 -4.366 -13.283 -2.661 1.00 0.00 O ATOM 810 NE2 GLN A 57 -2.513 -14.481 -2.245 1.00 0.00 N ATOM 0 H GLN A 57 -4.371 -10.883 1.252 1.00 0.00 H new ATOM 0 HA GLN A 57 -1.643 -10.948 0.250 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -4.199 -11.704 -0.654 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.731 -10.382 -1.704 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.070 -11.573 -2.708 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.601 -12.385 -1.227 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -1.544 -14.484 -1.925 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.957 -15.352 -2.535 1.00 0.00 H new ATOM 819 N CYS A 58 -1.359 -8.610 -0.861 1.00 0.00 N ATOM 820 CA CYS A 58 -1.150 -7.181 -1.121 1.00 0.00 C ATOM 821 C CYS A 58 -0.221 -6.899 -2.316 1.00 0.00 C ATOM 822 O CYS A 58 0.150 -7.809 -3.055 1.00 0.00 O ATOM 823 CB CYS A 58 -0.592 -6.525 0.154 1.00 0.00 C ATOM 824 SG CYS A 58 -1.039 -4.773 0.403 1.00 0.00 S ATOM 0 H CYS A 58 -0.656 -9.238 -1.250 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.116 -6.754 -1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.939 -7.095 1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.495 -6.605 0.136 1.00 0.00 H new ATOM 829 N ARG A 59 0.145 -5.611 -2.494 1.00 0.00 N ATOM 830 CA ARG A 59 1.025 -5.175 -3.583 1.00 0.00 C ATOM 831 C ARG A 59 1.713 -3.879 -3.157 1.00 0.00 C ATOM 832 O ARG A 59 1.047 -2.932 -2.731 1.00 0.00 O ATOM 833 CB ARG A 59 0.226 -4.961 -4.872 1.00 0.00 C ATOM 834 CG ARG A 59 -1.182 -4.436 -4.641 1.00 0.00 C ATOM 835 CD ARG A 59 -1.946 -4.287 -5.947 1.00 0.00 C ATOM 836 NE ARG A 59 -3.336 -4.723 -5.823 1.00 0.00 N ATOM 837 CZ ARG A 59 -3.739 -5.979 -6.006 1.00 0.00 C ATOM 838 NH1 ARG A 59 -2.864 -6.928 -6.315 1.00 0.00 N ATOM 839 NH2 ARG A 59 -5.023 -6.287 -5.878 1.00 0.00 N ATOM 0 H ARG A 59 -0.164 -4.853 -1.886 1.00 0.00 H new ATOM 0 HA ARG A 59 1.772 -5.943 -3.783 1.00 0.00 H new ATOM 0 HB2 ARG A 59 0.765 -4.261 -5.510 1.00 0.00 H new ATOM 0 HB3 ARG A 59 0.167 -5.905 -5.413 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.720 -5.115 -3.980 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.133 -3.471 -4.136 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.920 -3.245 -6.265 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.452 -4.870 -6.724 1.00 0.00 H new ATOM 0 HE ARG A 59 -4.039 -4.024 -5.582 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -1.875 -6.698 -6.414 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -3.180 -7.888 -6.454 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -5.700 -5.562 -5.640 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -5.333 -7.249 -6.018 1.00 0.00 H new ATOM 853 N THR A 60 3.044 -3.857 -3.220 1.00 0.00 N ATOM 854 CA THR A 60 3.810 -2.687 -2.775 1.00 0.00 C ATOM 855 C THR A 60 4.389 -1.847 -3.913 1.00 0.00 C ATOM 856 O THR A 60 4.968 -2.371 -4.865 1.00 0.00 O ATOM 857 CB THR A 60 4.957 -3.150 -1.875 1.00 0.00 C ATOM 858 OG1 THR A 60 5.682 -2.040 -1.373 1.00 0.00 O ATOM 859 CG2 THR A 60 5.938 -4.060 -2.583 1.00 0.00 C ATOM 0 H THR A 60 3.613 -4.627 -3.571 1.00 0.00 H new ATOM 0 HA THR A 60 3.106 -2.048 -2.242 1.00 0.00 H new ATOM 0 HB THR A 60 4.485 -3.708 -1.066 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.067 -1.423 -0.925 1.00 0.00 H new ATOM 0 HG21 THR A 60 6.727 -4.353 -1.891 1.00 0.00 H new ATOM 0 HG22 THR A 60 5.418 -4.950 -2.938 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.376 -3.533 -3.431 1.00 0.00 H new ATOM 867 N THR A 61 4.272 -0.525 -3.760 1.00 0.00 N ATOM 868 CA THR A 61 4.828 0.429 -4.722 1.00 0.00 C ATOM 869 C THR A 61 5.418 1.627 -3.944 1.00 0.00 C ATOM 870 O THR A 61 5.203 1.719 -2.732 1.00 0.00 O ATOM 871 CB THR A 61 3.763 0.920 -5.703 1.00 0.00 C ATOM 872 OG1 THR A 61 4.191 2.105 -6.351 1.00 0.00 O ATOM 873 CG2 THR A 61 2.431 1.213 -5.050 1.00 0.00 C ATOM 0 H THR A 61 3.793 -0.089 -2.972 1.00 0.00 H new ATOM 0 HA THR A 61 5.605 -0.069 -5.302 1.00 0.00 H new ATOM 0 HB THR A 61 3.627 0.104 -6.412 1.00 0.00 H new ATOM 0 HG1 THR A 61 3.498 2.404 -6.976 1.00 0.00 H new ATOM 0 HG21 THR A 61 1.724 1.557 -5.805 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.049 0.307 -4.580 1.00 0.00 H new ATOM 0 HG23 THR A 61 2.559 1.987 -4.293 1.00 0.00 H new ATOM 881 N CYS A 62 6.144 2.557 -4.602 1.00 0.00 N ATOM 882 CA CYS A 62 6.713 3.698 -3.878 1.00 0.00 C ATOM 883 C CYS A 62 6.936 4.894 -4.797 1.00 0.00 C ATOM 884 O CYS A 62 6.853 4.780 -6.020 1.00 0.00 O ATOM 885 CB CYS A 62 8.040 3.302 -3.222 1.00 0.00 C ATOM 886 SG CYS A 62 7.883 2.065 -1.890 1.00 0.00 S ATOM 0 H CYS A 62 6.342 2.538 -5.602 1.00 0.00 H new ATOM 0 HA CYS A 62 5.996 3.988 -3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 62 8.707 2.909 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.512 4.197 -2.816 1.00 0.00 H new ATOM 891 N ILE A 63 7.227 6.041 -4.190 1.00 0.00 N ATOM 892 CA ILE A 63 7.473 7.267 -4.936 1.00 0.00 C ATOM 893 C ILE A 63 8.368 8.218 -4.140 1.00 0.00 C ATOM 894 O ILE A 63 8.192 8.383 -2.930 1.00 0.00 O ATOM 895 CB ILE A 63 6.157 7.989 -5.288 1.00 0.00 C ATOM 896 CG1 ILE A 63 5.387 8.345 -4.016 1.00 0.00 C ATOM 897 CG2 ILE A 63 5.307 7.123 -6.205 1.00 0.00 C ATOM 898 CD1 ILE A 63 4.080 9.059 -4.280 1.00 0.00 C ATOM 0 H ILE A 63 7.298 6.145 -3.178 1.00 0.00 H new ATOM 0 HA ILE A 63 7.975 6.982 -5.860 1.00 0.00 H new ATOM 0 HB ILE A 63 6.397 8.913 -5.813 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.186 7.432 -3.455 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.015 8.975 -3.385 1.00 0.00 H new ATOM 0 HG21 ILE A 63 4.381 7.646 -6.445 1.00 0.00 H new ATOM 0 HG22 ILE A 63 5.856 6.918 -7.124 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.073 6.183 -5.705 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.588 9.280 -3.333 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.275 9.989 -4.814 1.00 0.00 H new ATOM 0 HD13 ILE A 63 3.433 8.423 -4.884 1.00 0.00 H new ATOM 910 N PRO A 64 9.351 8.851 -4.809 1.00 0.00 N ATOM 911 CA PRO A 64 10.279 9.778 -4.162 1.00 0.00 C ATOM 912 C PRO A 64 9.722 11.194 -4.056 1.00 0.00 C ATOM 913 O PRO A 64 9.334 11.796 -5.057 1.00 0.00 O ATOM 914 CB PRO A 64 11.480 9.750 -5.101 1.00 0.00 C ATOM 915 CG PRO A 64 10.884 9.543 -6.452 1.00 0.00 C ATOM 916 CD PRO A 64 9.645 8.705 -6.249 1.00 0.00 C ATOM 0 HA PRO A 64 10.499 9.491 -3.134 1.00 0.00 H new ATOM 0 HB2 PRO A 64 12.044 10.681 -5.053 1.00 0.00 H new ATOM 0 HB3 PRO A 64 12.169 8.946 -4.842 1.00 0.00 H new ATOM 0 HG2 PRO A 64 10.635 10.497 -6.917 1.00 0.00 H new ATOM 0 HG3 PRO A 64 11.589 9.040 -7.114 1.00 0.00 H new ATOM 0 HD2 PRO A 64 8.818 9.059 -6.864 1.00 0.00 H new ATOM 0 HD3 PRO A 64 9.819 7.663 -6.518 1.00 0.00 H new ATOM 924 N TYR A 65 9.695 11.723 -2.838 1.00 0.00 N ATOM 925 CA TYR A 65 9.198 13.068 -2.598 1.00 0.00 C ATOM 926 C TYR A 65 10.169 13.826 -1.690 1.00 0.00 C ATOM 927 O TYR A 65 11.372 13.564 -1.702 1.00 0.00 O ATOM 928 CB TYR A 65 7.788 13.009 -1.986 1.00 0.00 C ATOM 929 CG TYR A 65 7.761 12.715 -0.499 1.00 0.00 C ATOM 930 CD1 TYR A 65 8.390 11.593 0.023 1.00 0.00 C ATOM 931 CD2 TYR A 65 7.104 13.566 0.381 1.00 0.00 C ATOM 932 CE1 TYR A 65 8.366 11.326 1.379 1.00 0.00 C ATOM 933 CE2 TYR A 65 7.075 13.306 1.738 1.00 0.00 C ATOM 934 CZ TYR A 65 7.708 12.185 2.230 1.00 0.00 C ATOM 935 OH TYR A 65 7.683 11.922 3.579 1.00 0.00 O ATOM 0 H TYR A 65 10.013 11.237 -2.000 1.00 0.00 H new ATOM 0 HA TYR A 65 9.130 13.604 -3.544 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.288 13.961 -2.165 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.212 12.244 -2.506 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.907 10.917 -0.642 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.608 14.445 -0.002 1.00 0.00 H new ATOM 0 HE1 TYR A 65 8.861 10.449 1.769 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.559 13.977 2.409 1.00 0.00 H new ATOM 0 HH TYR A 65 7.013 12.492 4.011 1.00 0.00 H new ATOM 945 N VAL A 66 9.646 14.758 -0.908 1.00 0.00 N ATOM 946 CA VAL A 66 10.472 15.547 0.004 1.00 0.00 C ATOM 947 C VAL A 66 9.728 15.835 1.303 1.00 0.00 C ATOM 948 O VAL A 66 10.190 15.478 2.387 1.00 0.00 O ATOM 949 CB VAL A 66 10.898 16.881 -0.638 1.00 0.00 C ATOM 950 CG1 VAL A 66 11.894 17.610 0.251 1.00 0.00 C ATOM 951 CG2 VAL A 66 11.483 16.642 -2.022 1.00 0.00 C ATOM 0 H VAL A 66 8.653 14.989 -0.884 1.00 0.00 H new ATOM 0 HA VAL A 66 11.362 14.957 0.220 1.00 0.00 H new ATOM 0 HB VAL A 66 10.015 17.511 -0.744 1.00 0.00 H new ATOM 0 HG11 VAL A 66 12.182 18.550 -0.220 1.00 0.00 H new ATOM 0 HG12 VAL A 66 11.436 17.815 1.219 1.00 0.00 H new ATOM 0 HG13 VAL A 66 12.778 16.989 0.392 1.00 0.00 H new ATOM 0 HG21 VAL A 66 11.779 17.595 -2.461 1.00 0.00 H new ATOM 0 HG22 VAL A 66 12.355 15.993 -1.941 1.00 0.00 H new ATOM 0 HG23 VAL A 66 10.735 16.167 -2.656 1.00 0.00 H new ATOM 961 N GLU A 67 8.573 16.482 1.186 1.00 0.00 N ATOM 962 CA GLU A 67 7.762 16.817 2.350 1.00 0.00 C ATOM 963 C GLU A 67 6.289 16.521 2.088 1.00 0.00 C ATOM 964 O GLU A 67 5.911 16.404 0.904 1.00 0.00 O ATOM 965 CB GLU A 67 7.943 18.291 2.716 1.00 0.00 C ATOM 966 CG GLU A 67 9.018 18.528 3.765 1.00 0.00 C ATOM 967 CD GLU A 67 8.729 19.738 4.632 1.00 0.00 C ATOM 968 OE1 GLU A 67 7.914 19.615 5.571 1.00 0.00 O ATOM 969 OE2 GLU A 67 9.317 20.809 4.372 1.00 0.00 O ATOM 970 OXT GLU A 67 5.525 16.409 3.070 1.00 0.00 O ATOM 0 H GLU A 67 8.178 16.785 0.296 1.00 0.00 H new ATOM 0 HA GLU A 67 8.095 16.200 3.185 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.195 18.852 1.816 1.00 0.00 H new ATOM 0 HB3 GLU A 67 6.995 18.685 3.083 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.104 17.645 4.398 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.980 18.661 3.270 1.00 0.00 H new TER 977 GLU A 67