USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=14 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 Single : A 1 GLY N :NH3+ -173:sc= 0 (180deg=-0.0642) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0392 USER MOD Single : A 3 HIS : no HD1:sc= -0.879 K(o=-0.88,f=-1.6) USER MOD Single : A 4 THR OG1 : rot 72:sc= 1.32 USER MOD Single : A 8 SER OG : rot 9:sc= 1.23 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN :FLIP amide:sc= -1.89 F(o=-2.5,f=-1.9) USER MOD Single : A 16 GLN : amide:sc= 1.07 K(o=1.1,f=-0.51) USER MOD Single : A 30 SER OG : rot 48:sc= 1.2 USER MOD Single : A 35 ASN : amide:sc= -1.43 X(o=-1.4,f=-1.3) USER MOD Single : A 37 HIS : no HD1:sc= -3.08 X(o=-3.1,f=-3.2!) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.952 USER MOD Single : A 53 TYR OH : rot 110:sc= 0.0525 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0907 USER MOD Single : A 57 GLN : amide:sc= -0.854 K(o=-0.85,f=-3!) USER MOD Single : A 60 THR OG1 : rot 83:sc= 0.406 USER MOD Single : A 61 THR OG1 : rot 96:sc= -6.19! USER MOD Single : A 65 TYR OH : rot -14:sc= -0.269 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.647 1.426 -8.933 1.00 0.00 N ATOM 2 CA GLY A 1 -14.850 1.118 -8.112 1.00 0.00 C ATOM 3 C GLY A 1 -14.588 0.036 -7.083 1.00 0.00 C ATOM 4 O GLY A 1 -15.101 0.095 -5.965 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.841 2.249 -9.538 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.844 1.638 -8.307 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.414 0.606 -9.529 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.182 2.024 -7.605 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.662 0.803 -8.767 1.00 0.00 H new ATOM 10 N SER A 2 -13.787 -0.956 -7.460 1.00 0.00 N ATOM 11 CA SER A 2 -13.458 -2.056 -6.562 1.00 0.00 C ATOM 12 C SER A 2 -14.714 -2.815 -6.144 1.00 0.00 C ATOM 13 O SER A 2 -15.822 -2.474 -6.557 1.00 0.00 O ATOM 14 CB SER A 2 -12.730 -1.531 -5.323 1.00 0.00 C ATOM 15 OG SER A 2 -12.012 -2.566 -4.675 1.00 0.00 O ATOM 0 H SER A 2 -13.354 -1.020 -8.381 1.00 0.00 H new ATOM 0 HA SER A 2 -12.802 -2.743 -7.097 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.044 -0.734 -5.611 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.451 -1.096 -4.631 1.00 0.00 H new ATOM 0 HG SER A 2 -11.555 -2.204 -3.888 1.00 0.00 H new ATOM 21 N HIS A 3 -14.532 -3.845 -5.324 1.00 0.00 N ATOM 22 CA HIS A 3 -15.651 -4.652 -4.850 1.00 0.00 C ATOM 23 C HIS A 3 -15.177 -5.712 -3.861 1.00 0.00 C ATOM 24 O HIS A 3 -15.840 -5.980 -2.859 1.00 0.00 O ATOM 25 CB HIS A 3 -16.360 -5.319 -6.030 1.00 0.00 C ATOM 26 CG HIS A 3 -15.434 -6.056 -6.946 1.00 0.00 C ATOM 27 ND1 HIS A 3 -14.997 -7.341 -6.701 1.00 0.00 N ATOM 28 CD2 HIS A 3 -14.861 -5.682 -8.115 1.00 0.00 C ATOM 29 CE1 HIS A 3 -14.194 -7.725 -7.678 1.00 0.00 C ATOM 30 NE2 HIS A 3 -14.096 -6.737 -8.548 1.00 0.00 N ATOM 0 H HIS A 3 -13.621 -4.141 -4.974 1.00 0.00 H new ATOM 0 HA HIS A 3 -16.352 -3.992 -4.339 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -17.109 -6.013 -5.648 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -16.893 -4.558 -6.600 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -14.983 -4.732 -8.613 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -13.702 -8.684 -7.752 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -13.541 -6.754 -9.404 1.00 0.00 H new ATOM 39 N THR A 4 -14.028 -6.314 -4.150 1.00 0.00 N ATOM 40 CA THR A 4 -13.466 -7.345 -3.286 1.00 0.00 C ATOM 41 C THR A 4 -13.199 -6.797 -1.886 1.00 0.00 C ATOM 42 O THR A 4 -13.008 -5.594 -1.708 1.00 0.00 O ATOM 43 CB THR A 4 -12.172 -7.895 -3.888 1.00 0.00 C ATOM 44 OG1 THR A 4 -11.537 -6.916 -4.691 1.00 0.00 O ATOM 45 CG2 THR A 4 -12.386 -9.124 -4.745 1.00 0.00 C ATOM 0 H THR A 4 -13.468 -6.105 -4.976 1.00 0.00 H new ATOM 0 HA THR A 4 -14.193 -8.153 -3.207 1.00 0.00 H new ATOM 0 HB THR A 4 -11.551 -8.170 -3.036 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.151 -6.222 -4.117 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.429 -9.463 -5.141 1.00 0.00 H new ATOM 0 HG22 THR A 4 -12.830 -9.916 -4.141 1.00 0.00 H new ATOM 0 HG23 THR A 4 -13.054 -8.880 -5.571 1.00 0.00 H new ATOM 53 N PRO A 5 -13.183 -7.677 -0.870 1.00 0.00 N ATOM 54 CA PRO A 5 -12.939 -7.275 0.518 1.00 0.00 C ATOM 55 C PRO A 5 -11.477 -6.922 0.775 1.00 0.00 C ATOM 56 O PRO A 5 -10.811 -7.547 1.600 1.00 0.00 O ATOM 57 CB PRO A 5 -13.340 -8.517 1.316 1.00 0.00 C ATOM 58 CG PRO A 5 -13.105 -9.654 0.384 1.00 0.00 C ATOM 59 CD PRO A 5 -13.403 -9.131 -0.995 1.00 0.00 C ATOM 0 HA PRO A 5 -13.495 -6.377 0.788 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -12.742 -8.617 2.222 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -14.384 -8.469 1.627 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.076 -10.008 0.453 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.750 -10.498 0.629 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -12.744 -9.573 -1.742 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -14.426 -9.357 -1.297 1.00 0.00 H new ATOM 67 N ASP A 6 -10.983 -5.913 0.065 1.00 0.00 N ATOM 68 CA ASP A 6 -9.598 -5.474 0.220 1.00 0.00 C ATOM 69 C ASP A 6 -9.537 -4.114 0.906 1.00 0.00 C ATOM 70 O ASP A 6 -10.520 -3.372 0.923 1.00 0.00 O ATOM 71 CB ASP A 6 -8.908 -5.401 -1.144 1.00 0.00 C ATOM 72 CG ASP A 6 -9.733 -4.649 -2.170 1.00 0.00 C ATOM 73 OD1 ASP A 6 -10.644 -5.263 -2.766 1.00 0.00 O ATOM 74 OD2 ASP A 6 -9.468 -3.446 -2.379 1.00 0.00 O ATOM 0 H ASP A 6 -11.519 -5.384 -0.623 1.00 0.00 H new ATOM 0 HA ASP A 6 -9.078 -6.202 0.843 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -7.940 -4.913 -1.033 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -8.716 -6.411 -1.506 1.00 0.00 H new ATOM 79 N GLU A 7 -8.379 -3.791 1.473 1.00 0.00 N ATOM 80 CA GLU A 7 -8.200 -2.511 2.163 1.00 0.00 C ATOM 81 C GLU A 7 -6.803 -1.956 1.919 1.00 0.00 C ATOM 82 O GLU A 7 -5.828 -2.704 1.898 1.00 0.00 O ATOM 83 CB GLU A 7 -8.437 -2.677 3.664 1.00 0.00 C ATOM 84 CG GLU A 7 -7.641 -3.813 4.284 1.00 0.00 C ATOM 85 CD GLU A 7 -8.125 -4.175 5.674 1.00 0.00 C ATOM 86 OE1 GLU A 7 -9.304 -3.900 5.983 1.00 0.00 O ATOM 87 OE2 GLU A 7 -7.326 -4.734 6.455 1.00 0.00 O ATOM 0 H GLU A 7 -7.554 -4.391 1.471 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.930 -1.807 1.763 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.179 -1.746 4.169 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.499 -2.851 3.839 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.706 -4.691 3.641 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.589 -3.531 4.332 1.00 0.00 H new ATOM 94 N SER A 8 -6.705 -0.643 1.722 1.00 0.00 N ATOM 95 CA SER A 8 -5.410 -0.018 1.466 1.00 0.00 C ATOM 96 C SER A 8 -5.044 1.022 2.526 1.00 0.00 C ATOM 97 O SER A 8 -5.909 1.622 3.180 1.00 0.00 O ATOM 98 CB SER A 8 -5.403 0.631 0.082 1.00 0.00 C ATOM 99 OG SER A 8 -4.080 0.782 -0.404 1.00 0.00 O ATOM 0 H SER A 8 -7.496 0.001 1.734 1.00 0.00 H new ATOM 0 HA SER A 8 -4.660 -0.808 1.509 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.981 0.021 -0.612 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.889 1.605 0.131 1.00 0.00 H new ATOM 0 HG SER A 8 -3.459 0.305 0.185 1.00 0.00 H new ATOM 105 N PHE A 9 -3.741 1.230 2.674 1.00 0.00 N ATOM 106 CA PHE A 9 -3.210 2.192 3.624 1.00 0.00 C ATOM 107 C PHE A 9 -1.983 2.868 3.035 1.00 0.00 C ATOM 108 O PHE A 9 -1.165 2.228 2.361 1.00 0.00 O ATOM 109 CB PHE A 9 -2.861 1.510 4.949 1.00 0.00 C ATOM 110 CG PHE A 9 -1.841 0.425 4.809 1.00 0.00 C ATOM 111 CD1 PHE A 9 -2.089 -0.669 4.001 1.00 0.00 C ATOM 112 CD2 PHE A 9 -0.631 0.502 5.479 1.00 0.00 C ATOM 113 CE1 PHE A 9 -1.153 -1.668 3.863 1.00 0.00 C ATOM 114 CE2 PHE A 9 0.312 -0.497 5.345 1.00 0.00 C ATOM 115 CZ PHE A 9 0.050 -1.584 4.535 1.00 0.00 C ATOM 0 H PHE A 9 -3.027 0.736 2.139 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.972 2.946 3.824 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.490 2.259 5.648 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.769 1.091 5.383 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.028 -0.740 3.472 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.423 1.352 6.112 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.359 -2.518 3.229 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.252 -0.429 5.872 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.785 -2.368 4.427 1.00 0.00 H new ATOM 125 N LEU A 10 -1.870 4.165 3.281 1.00 0.00 N ATOM 126 CA LEU A 10 -0.749 4.941 2.776 1.00 0.00 C ATOM 127 C LEU A 10 0.305 5.097 3.864 1.00 0.00 C ATOM 128 O LEU A 10 -0.021 5.339 5.026 1.00 0.00 O ATOM 129 CB LEU A 10 -1.232 6.306 2.285 1.00 0.00 C ATOM 130 CG LEU A 10 -0.904 6.606 0.820 1.00 0.00 C ATOM 131 CD1 LEU A 10 -2.083 7.278 0.133 1.00 0.00 C ATOM 132 CD2 LEU A 10 0.342 7.474 0.720 1.00 0.00 C ATOM 0 H LEU A 10 -2.543 4.702 3.828 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.300 4.416 1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.312 6.366 2.422 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.788 7.081 2.910 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.707 5.662 0.312 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.830 7.483 -0.907 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.951 6.619 0.172 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.315 8.214 0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.561 7.677 -0.328 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.173 8.414 1.245 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.186 6.953 1.172 1.00 0.00 H new ATOM 144 N CYS A 11 1.568 4.939 3.488 1.00 0.00 N ATOM 145 CA CYS A 11 2.662 5.044 4.447 1.00 0.00 C ATOM 146 C CYS A 11 3.598 6.194 4.111 1.00 0.00 C ATOM 147 O CYS A 11 3.756 6.573 2.950 1.00 0.00 O ATOM 148 CB CYS A 11 3.444 3.733 4.518 1.00 0.00 C ATOM 149 SG CYS A 11 2.507 2.355 5.260 1.00 0.00 S ATOM 0 H CYS A 11 1.860 4.739 2.531 1.00 0.00 H new ATOM 0 HA CYS A 11 2.220 5.247 5.422 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.752 3.450 3.512 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.354 3.894 5.096 1.00 0.00 H new ATOM 154 N TYR A 12 4.209 6.745 5.150 1.00 0.00 N ATOM 155 CA TYR A 12 5.132 7.862 5.006 1.00 0.00 C ATOM 156 C TYR A 12 6.547 7.444 5.373 1.00 0.00 C ATOM 157 O TYR A 12 6.786 6.957 6.477 1.00 0.00 O ATOM 158 CB TYR A 12 4.700 9.005 5.922 1.00 0.00 C ATOM 159 CG TYR A 12 5.273 10.348 5.535 1.00 0.00 C ATOM 160 CD1 TYR A 12 4.675 11.127 4.553 1.00 0.00 C ATOM 161 CD2 TYR A 12 6.414 10.835 6.156 1.00 0.00 C ATOM 162 CE1 TYR A 12 5.200 12.356 4.201 1.00 0.00 C ATOM 163 CE2 TYR A 12 6.946 12.063 5.811 1.00 0.00 C ATOM 164 CZ TYR A 12 6.335 12.819 4.833 1.00 0.00 C ATOM 165 OH TYR A 12 6.861 14.043 4.485 1.00 0.00 O ATOM 0 H TYR A 12 4.080 6.432 6.112 1.00 0.00 H new ATOM 0 HA TYR A 12 5.117 8.187 3.966 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.612 9.070 5.918 1.00 0.00 H new ATOM 0 HB3 TYR A 12 5.001 8.773 6.944 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.786 10.767 4.057 1.00 0.00 H new ATOM 0 HD2 TYR A 12 6.895 10.245 6.922 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.724 12.951 3.435 1.00 0.00 H new ATOM 0 HE2 TYR A 12 7.835 12.428 6.304 1.00 0.00 H new ATOM 0 HH TYR A 12 7.659 14.221 5.025 1.00 0.00 H new ATOM 175 N GLN A 13 7.483 7.655 4.455 1.00 0.00 N ATOM 176 CA GLN A 13 8.881 7.318 4.699 1.00 0.00 C ATOM 177 C GLN A 13 9.774 8.465 4.239 1.00 0.00 C ATOM 178 O GLN A 13 9.475 9.128 3.245 1.00 0.00 O ATOM 179 CB GLN A 13 9.283 6.016 3.986 1.00 0.00 C ATOM 180 CG GLN A 13 8.339 5.581 2.872 1.00 0.00 C ATOM 181 CD GLN A 13 7.623 4.281 3.187 1.00 0.00 C ATOM 182 OE1 GLN A 13 6.435 4.386 3.772 1.00 0.00 O flip ATOM 183 NE2 GLN A 13 8.132 3.196 2.908 1.00 0.00 N flip ATOM 0 H GLN A 13 7.300 8.057 3.536 1.00 0.00 H new ATOM 0 HA GLN A 13 9.009 7.161 5.770 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.282 6.140 3.569 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.343 5.217 4.725 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.602 6.365 2.699 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.904 5.465 1.947 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.047 3.162 2.459 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.639 2.330 3.126 1.00 0.00 H new ATOM 192 N PRO A 14 10.883 8.720 4.954 1.00 0.00 N ATOM 193 CA PRO A 14 11.816 9.804 4.613 1.00 0.00 C ATOM 194 C PRO A 14 12.371 9.708 3.190 1.00 0.00 C ATOM 195 O PRO A 14 13.240 10.493 2.809 1.00 0.00 O ATOM 196 CB PRO A 14 12.950 9.639 5.631 1.00 0.00 C ATOM 197 CG PRO A 14 12.344 8.887 6.765 1.00 0.00 C ATOM 198 CD PRO A 14 11.314 7.980 6.155 1.00 0.00 C ATOM 0 HA PRO A 14 11.317 10.772 4.649 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.790 9.094 5.201 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.331 10.607 5.958 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.100 8.314 7.302 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.888 9.567 7.485 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.735 7.007 5.899 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.483 7.799 6.836 1.00 0.00 H new ATOM 206 N ASP A 15 11.880 8.751 2.404 1.00 0.00 N ATOM 207 CA ASP A 15 12.352 8.583 1.033 1.00 0.00 C ATOM 208 C ASP A 15 11.236 8.840 0.023 1.00 0.00 C ATOM 209 O ASP A 15 11.486 9.351 -1.068 1.00 0.00 O ATOM 210 CB ASP A 15 12.918 7.173 0.841 1.00 0.00 C ATOM 211 CG ASP A 15 14.382 7.186 0.447 1.00 0.00 C ATOM 212 OD1 ASP A 15 15.218 7.591 1.283 1.00 0.00 O ATOM 213 OD2 ASP A 15 14.693 6.790 -0.696 1.00 0.00 O ATOM 0 H ASP A 15 11.162 8.086 2.691 1.00 0.00 H new ATOM 0 HA ASP A 15 13.139 9.316 0.858 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.798 6.608 1.765 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.343 6.655 0.074 1.00 0.00 H new ATOM 218 N GLN A 16 10.008 8.471 0.381 1.00 0.00 N ATOM 219 CA GLN A 16 8.865 8.656 -0.524 1.00 0.00 C ATOM 220 C GLN A 16 7.559 8.246 0.154 1.00 0.00 C ATOM 221 O GLN A 16 7.525 7.998 1.359 1.00 0.00 O ATOM 222 CB GLN A 16 9.076 7.813 -1.787 1.00 0.00 C ATOM 223 CG GLN A 16 9.579 8.608 -2.981 1.00 0.00 C ATOM 224 CD GLN A 16 10.710 7.911 -3.713 1.00 0.00 C ATOM 225 OE1 GLN A 16 10.477 7.102 -4.611 1.00 0.00 O ATOM 226 NE2 GLN A 16 11.944 8.221 -3.332 1.00 0.00 N ATOM 0 H GLN A 16 9.775 8.047 1.279 1.00 0.00 H new ATOM 0 HA GLN A 16 8.797 9.711 -0.788 1.00 0.00 H new ATOM 0 HB2 GLN A 16 9.788 7.018 -1.566 1.00 0.00 H new ATOM 0 HB3 GLN A 16 8.134 7.333 -2.053 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.754 8.778 -3.673 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.919 9.587 -2.643 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.092 8.897 -2.583 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.744 7.783 -3.789 1.00 0.00 H new ATOM 235 N VAL A 17 6.491 8.158 -0.635 1.00 0.00 N ATOM 236 CA VAL A 17 5.183 7.753 -0.123 1.00 0.00 C ATOM 237 C VAL A 17 4.845 6.352 -0.631 1.00 0.00 C ATOM 238 O VAL A 17 4.718 6.137 -1.836 1.00 0.00 O ATOM 239 CB VAL A 17 4.071 8.736 -0.552 1.00 0.00 C ATOM 240 CG1 VAL A 17 3.896 9.830 0.491 1.00 0.00 C ATOM 241 CG2 VAL A 17 4.370 9.340 -1.920 1.00 0.00 C ATOM 0 H VAL A 17 6.505 8.362 -1.634 1.00 0.00 H new ATOM 0 HA VAL A 17 5.235 7.757 0.966 1.00 0.00 H new ATOM 0 HB VAL A 17 3.138 8.178 -0.629 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.109 10.514 0.173 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.623 9.382 1.446 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.831 10.380 0.602 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.571 10.028 -2.197 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.316 9.880 -1.880 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.437 8.545 -2.662 1.00 0.00 H new ATOM 251 N CYS A 18 4.735 5.395 0.287 1.00 0.00 N ATOM 252 CA CYS A 18 4.451 4.007 -0.090 1.00 0.00 C ATOM 253 C CYS A 18 2.993 3.618 0.159 1.00 0.00 C ATOM 254 O CYS A 18 2.442 3.867 1.229 1.00 0.00 O ATOM 255 CB CYS A 18 5.382 3.063 0.676 1.00 0.00 C ATOM 256 SG CYS A 18 6.900 2.591 -0.227 1.00 0.00 S ATOM 0 H CYS A 18 4.837 5.550 1.290 1.00 0.00 H new ATOM 0 HA CYS A 18 4.628 3.919 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.667 3.538 1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.831 2.158 0.931 1.00 0.00 H new ATOM 261 N CYS A 19 2.386 2.986 -0.846 1.00 0.00 N ATOM 262 CA CYS A 19 0.996 2.528 -0.764 1.00 0.00 C ATOM 263 C CYS A 19 0.950 1.012 -0.764 1.00 0.00 C ATOM 264 O CYS A 19 1.784 0.363 -1.392 1.00 0.00 O ATOM 265 CB CYS A 19 0.208 3.021 -1.975 1.00 0.00 C ATOM 266 SG CYS A 19 -1.597 3.094 -1.781 1.00 0.00 S ATOM 0 H CYS A 19 2.840 2.777 -1.735 1.00 0.00 H new ATOM 0 HA CYS A 19 0.561 2.922 0.155 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.565 4.018 -2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.436 2.371 -2.820 1.00 0.00 H new ATOM 271 N PHE A 20 -0.036 0.447 -0.092 1.00 0.00 N ATOM 272 CA PHE A 20 -0.177 -1.013 -0.077 1.00 0.00 C ATOM 273 C PHE A 20 -1.632 -1.436 0.028 1.00 0.00 C ATOM 274 O PHE A 20 -2.397 -0.909 0.836 1.00 0.00 O ATOM 275 CB PHE A 20 0.616 -1.694 1.052 1.00 0.00 C ATOM 276 CG PHE A 20 1.847 -0.967 1.526 1.00 0.00 C ATOM 277 CD1 PHE A 20 1.793 0.348 1.958 1.00 0.00 C ATOM 278 CD2 PHE A 20 3.070 -1.621 1.545 1.00 0.00 C ATOM 279 CE1 PHE A 20 2.933 0.992 2.395 1.00 0.00 C ATOM 280 CE2 PHE A 20 4.212 -0.979 1.981 1.00 0.00 C ATOM 281 CZ PHE A 20 4.143 0.329 2.406 1.00 0.00 C ATOM 0 H PHE A 20 -0.741 0.955 0.442 1.00 0.00 H new ATOM 0 HA PHE A 20 0.239 -1.342 -1.029 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.050 -1.833 1.904 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.912 -2.687 0.713 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.850 0.874 1.953 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.130 -2.647 1.214 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.878 2.018 2.729 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.157 -1.501 1.989 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.034 0.835 2.747 1.00 0.00 H new ATOM 291 N ILE A 21 -1.988 -2.421 -0.783 1.00 0.00 N ATOM 292 CA ILE A 21 -3.339 -2.973 -0.787 1.00 0.00 C ATOM 293 C ILE A 21 -3.320 -4.348 -0.144 1.00 0.00 C ATOM 294 O ILE A 21 -2.572 -5.226 -0.586 1.00 0.00 O ATOM 295 CB ILE A 21 -3.900 -3.092 -2.217 1.00 0.00 C ATOM 296 CG1 ILE A 21 -3.739 -1.767 -2.966 1.00 0.00 C ATOM 297 CG2 ILE A 21 -5.361 -3.515 -2.180 1.00 0.00 C ATOM 298 CD1 ILE A 21 -2.818 -1.860 -4.163 1.00 0.00 C ATOM 0 H ILE A 21 -1.356 -2.859 -1.453 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.982 -2.296 -0.225 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.335 -3.857 -2.750 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.719 -1.424 -3.297 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.354 -1.014 -2.278 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.743 -3.595 -3.198 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.448 -4.481 -1.683 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.941 -2.772 -1.632 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.750 -0.885 -4.646 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.826 -2.173 -3.836 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.213 -2.589 -4.870 1.00 0.00 H new ATOM 310 N CYS A 22 -4.107 -4.540 0.920 1.00 0.00 N ATOM 311 CA CYS A 22 -4.114 -5.834 1.599 1.00 0.00 C ATOM 312 C CYS A 22 -5.420 -6.607 1.396 1.00 0.00 C ATOM 313 O CYS A 22 -6.303 -6.179 0.648 1.00 0.00 O ATOM 314 CB CYS A 22 -3.830 -5.694 3.096 1.00 0.00 C ATOM 315 SG CYS A 22 -2.331 -4.742 3.476 1.00 0.00 S ATOM 0 H CYS A 22 -4.729 -3.837 1.318 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.310 -6.407 1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.684 -5.214 3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.737 -6.688 3.533 1.00 0.00 H new ATOM 320 N ARG A 23 -5.525 -7.757 2.079 1.00 0.00 N ATOM 321 CA ARG A 23 -6.684 -8.622 1.997 1.00 0.00 C ATOM 322 C ARG A 23 -6.748 -9.452 3.282 1.00 0.00 C ATOM 323 O ARG A 23 -6.812 -10.683 3.226 1.00 0.00 O ATOM 324 CB ARG A 23 -6.555 -9.550 0.783 1.00 0.00 C ATOM 325 CG ARG A 23 -7.840 -9.690 -0.018 1.00 0.00 C ATOM 326 CD ARG A 23 -9.017 -10.076 0.865 1.00 0.00 C ATOM 327 NE ARG A 23 -9.543 -11.397 0.528 1.00 0.00 N ATOM 328 CZ ARG A 23 -9.037 -12.539 0.989 1.00 0.00 C ATOM 329 NH1 ARG A 23 -7.995 -12.530 1.811 1.00 0.00 N ATOM 330 NH2 ARG A 23 -9.576 -13.696 0.628 1.00 0.00 N ATOM 0 H ARG A 23 -4.797 -8.104 2.704 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.592 -8.029 1.885 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.769 -9.172 0.129 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.240 -10.537 1.123 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.058 -8.749 -0.523 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.705 -10.444 -0.793 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.706 -10.065 1.910 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.808 -9.333 0.760 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.346 -11.447 -0.098 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.576 -11.644 2.094 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.613 -13.409 2.160 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.378 -13.710 -0.002 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.189 -14.571 0.981 1.00 0.00 H new ATOM 344 N GLY A 24 -6.680 -8.778 4.446 1.00 0.00 N ATOM 345 CA GLY A 24 -6.709 -9.483 5.710 1.00 0.00 C ATOM 346 C GLY A 24 -5.463 -9.258 6.553 1.00 0.00 C ATOM 347 O GLY A 24 -5.237 -9.988 7.518 1.00 0.00 O ATOM 0 H GLY A 24 -6.606 -7.764 4.522 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.584 -9.164 6.276 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.823 -10.550 5.520 1.00 0.00 H new ATOM 351 N ALA A 25 -4.642 -8.262 6.203 1.00 0.00 N ATOM 352 CA ALA A 25 -3.421 -8.007 6.979 1.00 0.00 C ATOM 353 C ALA A 25 -2.750 -6.686 6.580 1.00 0.00 C ATOM 354 O ALA A 25 -3.392 -5.811 5.999 1.00 0.00 O ATOM 355 CB ALA A 25 -2.457 -9.167 6.796 1.00 0.00 C ATOM 0 H ALA A 25 -4.792 -7.635 5.412 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.699 -7.919 8.029 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.550 -8.980 7.371 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.925 -10.087 7.145 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.204 -9.266 5.741 1.00 0.00 H new ATOM 361 N ALA A 26 -1.452 -6.539 6.899 1.00 0.00 N ATOM 362 CA ALA A 26 -0.721 -5.312 6.568 1.00 0.00 C ATOM 363 C ALA A 26 0.761 -5.448 6.914 1.00 0.00 C ATOM 364 O ALA A 26 1.109 -5.733 8.060 1.00 0.00 O ATOM 365 CB ALA A 26 -1.325 -4.131 7.312 1.00 0.00 C ATOM 0 H ALA A 26 -0.897 -7.247 7.379 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.806 -5.142 5.495 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.776 -3.223 7.061 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.370 -4.015 7.024 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.263 -4.307 8.386 1.00 0.00 H new ATOM 371 N PRO A 27 1.663 -5.243 5.933 1.00 0.00 N ATOM 372 CA PRO A 27 3.106 -5.344 6.160 1.00 0.00 C ATOM 373 C PRO A 27 3.552 -4.532 7.370 1.00 0.00 C ATOM 374 O PRO A 27 3.021 -3.454 7.637 1.00 0.00 O ATOM 375 CB PRO A 27 3.732 -4.785 4.871 1.00 0.00 C ATOM 376 CG PRO A 27 2.605 -4.176 4.103 1.00 0.00 C ATOM 377 CD PRO A 27 1.361 -4.896 4.539 1.00 0.00 C ATOM 0 HA PRO A 27 3.410 -6.369 6.371 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.497 -4.042 5.098 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.215 -5.575 4.296 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.528 -3.108 4.307 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.762 -4.285 3.030 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.478 -4.262 4.461 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.172 -5.782 3.933 1.00 0.00 H new ATOM 385 N LEU A 28 4.526 -5.060 8.102 1.00 0.00 N ATOM 386 CA LEU A 28 5.038 -4.377 9.296 1.00 0.00 C ATOM 387 C LEU A 28 5.860 -3.142 8.918 1.00 0.00 C ATOM 388 O LEU A 28 6.923 -3.260 8.307 1.00 0.00 O ATOM 389 CB LEU A 28 5.895 -5.335 10.125 1.00 0.00 C ATOM 390 CG LEU A 28 6.368 -4.780 11.470 1.00 0.00 C ATOM 391 CD1 LEU A 28 5.418 -5.196 12.583 1.00 0.00 C ATOM 392 CD2 LEU A 28 7.783 -5.249 11.773 1.00 0.00 C ATOM 0 H LEU A 28 4.977 -5.951 7.897 1.00 0.00 H new ATOM 0 HA LEU A 28 4.183 -4.051 9.888 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.324 -6.246 10.305 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.769 -5.618 9.538 1.00 0.00 H new ATOM 0 HG LEU A 28 6.372 -3.692 11.410 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.770 -4.792 13.532 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.420 -4.811 12.373 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.382 -6.284 12.643 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.103 -4.844 12.733 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.805 -6.338 11.813 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.457 -4.901 10.990 1.00 0.00 H new ATOM 404 N PRO A 29 5.382 -1.934 9.282 1.00 0.00 N ATOM 405 CA PRO A 29 6.086 -0.680 8.980 1.00 0.00 C ATOM 406 C PRO A 29 7.489 -0.654 9.578 1.00 0.00 C ATOM 407 O PRO A 29 7.848 -1.524 10.371 1.00 0.00 O ATOM 408 CB PRO A 29 5.210 0.397 9.630 1.00 0.00 C ATOM 409 CG PRO A 29 3.869 -0.234 9.782 1.00 0.00 C ATOM 410 CD PRO A 29 4.127 -1.694 10.016 1.00 0.00 C ATOM 0 HA PRO A 29 6.223 -0.540 7.908 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.613 0.704 10.595 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.157 1.291 9.008 1.00 0.00 H new ATOM 0 HG2 PRO A 29 3.323 0.205 10.617 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.262 -0.082 8.889 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.231 -1.920 11.077 1.00 0.00 H new ATOM 0 HD3 PRO A 29 3.314 -2.313 9.637 1.00 0.00 H new ATOM 418 N SER A 30 8.284 0.340 9.190 1.00 0.00 N ATOM 419 CA SER A 30 9.654 0.452 9.697 1.00 0.00 C ATOM 420 C SER A 30 10.303 1.790 9.295 1.00 0.00 C ATOM 421 O SER A 30 10.945 2.432 10.126 1.00 0.00 O ATOM 422 CB SER A 30 10.499 -0.702 9.154 1.00 0.00 C ATOM 423 OG SER A 30 10.479 -1.809 10.038 1.00 0.00 O ATOM 0 H SER A 30 8.010 1.072 8.535 1.00 0.00 H new ATOM 0 HA SER A 30 9.610 0.409 10.785 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.121 -1.005 8.178 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.526 -0.368 9.008 1.00 0.00 H new ATOM 0 HG SER A 30 9.555 -1.999 10.304 1.00 0.00 H new ATOM 429 N GLU A 31 10.164 2.211 8.017 1.00 0.00 N ATOM 430 CA GLU A 31 10.782 3.462 7.570 1.00 0.00 C ATOM 431 C GLU A 31 9.842 4.660 7.721 1.00 0.00 C ATOM 432 O GLU A 31 9.929 5.615 6.951 1.00 0.00 O ATOM 433 CB GLU A 31 11.216 3.334 6.108 1.00 0.00 C ATOM 434 CG GLU A 31 10.112 2.842 5.186 1.00 0.00 C ATOM 435 CD GLU A 31 10.279 1.384 4.804 1.00 0.00 C ATOM 436 OE1 GLU A 31 11.248 1.066 4.083 1.00 0.00 O ATOM 437 OE2 GLU A 31 9.441 0.560 5.227 1.00 0.00 O ATOM 0 H GLU A 31 9.641 1.711 7.299 1.00 0.00 H new ATOM 0 HA GLU A 31 11.649 3.640 8.206 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.567 4.304 5.756 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.061 2.648 6.047 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.147 2.978 5.675 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.099 3.452 4.282 1.00 0.00 H new ATOM 444 N GLY A 32 8.956 4.619 8.714 1.00 0.00 N ATOM 445 CA GLY A 32 8.038 5.734 8.922 1.00 0.00 C ATOM 446 C GLY A 32 6.717 5.304 9.528 1.00 0.00 C ATOM 447 O GLY A 32 6.676 4.375 10.335 1.00 0.00 O ATOM 0 H GLY A 32 8.855 3.846 9.372 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.509 6.469 9.574 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.851 6.227 7.968 1.00 0.00 H new ATOM 451 N GLU A 33 5.629 5.978 9.149 1.00 0.00 N ATOM 452 CA GLU A 33 4.310 5.634 9.687 1.00 0.00 C ATOM 453 C GLU A 33 3.294 5.430 8.556 1.00 0.00 C ATOM 454 O GLU A 33 3.680 5.364 7.390 1.00 0.00 O ATOM 455 CB GLU A 33 3.824 6.725 10.642 1.00 0.00 C ATOM 456 CG GLU A 33 3.595 8.067 9.966 1.00 0.00 C ATOM 457 CD GLU A 33 4.800 8.982 10.063 1.00 0.00 C ATOM 458 OE1 GLU A 33 5.926 8.465 10.221 1.00 0.00 O ATOM 459 OE2 GLU A 33 4.618 10.215 9.982 1.00 0.00 O ATOM 0 H GLU A 33 5.632 6.751 8.484 1.00 0.00 H new ATOM 0 HA GLU A 33 4.402 4.698 10.238 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.895 6.400 11.109 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.556 6.850 11.440 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.351 7.904 8.916 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.734 8.557 10.421 1.00 0.00 H new ATOM 466 N CYS A 34 1.993 5.332 8.889 1.00 0.00 N ATOM 467 CA CYS A 34 0.962 5.135 7.863 1.00 0.00 C ATOM 468 C CYS A 34 -0.403 5.616 8.346 1.00 0.00 C ATOM 469 O CYS A 34 -0.572 5.989 9.507 1.00 0.00 O ATOM 470 CB CYS A 34 0.859 3.656 7.461 1.00 0.00 C ATOM 471 SG CYS A 34 2.457 2.802 7.240 1.00 0.00 S ATOM 0 H CYS A 34 1.639 5.385 9.844 1.00 0.00 H new ATOM 0 HA CYS A 34 1.260 5.725 6.996 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.284 3.128 8.222 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.296 3.587 6.530 1.00 0.00 H new ATOM 476 N ASN A 35 -1.374 5.598 7.436 1.00 0.00 N ATOM 477 CA ASN A 35 -2.738 6.026 7.748 1.00 0.00 C ATOM 478 C ASN A 35 -3.745 5.295 6.859 1.00 0.00 C ATOM 479 O ASN A 35 -3.372 4.702 5.847 1.00 0.00 O ATOM 480 CB ASN A 35 -2.875 7.538 7.558 1.00 0.00 C ATOM 481 CG ASN A 35 -2.650 8.305 8.846 1.00 0.00 C ATOM 482 OD1 ASN A 35 -3.599 8.751 9.490 1.00 0.00 O ATOM 483 ND2 ASN A 35 -1.388 8.464 9.228 1.00 0.00 N ATOM 0 H ASN A 35 -1.242 5.291 6.472 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.947 5.779 8.789 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.158 7.874 6.809 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.869 7.764 7.172 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -1.175 8.973 10.086 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -0.632 8.077 8.663 1.00 0.00 H new ATOM 490 N PRO A 36 -5.038 5.327 7.225 1.00 0.00 N ATOM 491 CA PRO A 36 -6.095 4.661 6.453 1.00 0.00 C ATOM 492 C PRO A 36 -6.360 5.346 5.115 1.00 0.00 C ATOM 493 O PRO A 36 -6.261 6.568 5.003 1.00 0.00 O ATOM 494 CB PRO A 36 -7.321 4.769 7.362 1.00 0.00 C ATOM 495 CG PRO A 36 -7.060 5.967 8.207 1.00 0.00 C ATOM 496 CD PRO A 36 -5.572 6.009 8.419 1.00 0.00 C ATOM 0 HA PRO A 36 -5.826 3.636 6.197 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.236 4.886 6.781 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.443 3.873 7.971 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.410 6.875 7.715 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.588 5.896 9.158 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -5.206 7.033 8.495 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -5.282 5.498 9.337 1.00 0.00 H new ATOM 504 N HIS A 37 -6.697 4.551 4.103 1.00 0.00 N ATOM 505 CA HIS A 37 -6.975 5.084 2.766 1.00 0.00 C ATOM 506 C HIS A 37 -7.509 3.968 1.872 1.00 0.00 C ATOM 507 O HIS A 37 -6.775 3.041 1.539 1.00 0.00 O ATOM 508 CB HIS A 37 -5.700 5.682 2.153 1.00 0.00 C ATOM 509 CG HIS A 37 -5.896 6.226 0.773 1.00 0.00 C ATOM 510 ND1 HIS A 37 -5.097 5.875 -0.295 1.00 0.00 N ATOM 511 CD2 HIS A 37 -6.804 7.106 0.288 1.00 0.00 C ATOM 512 CE1 HIS A 37 -5.504 6.517 -1.376 1.00 0.00 C ATOM 513 NE2 HIS A 37 -6.539 7.268 -1.049 1.00 0.00 N ATOM 0 H HIS A 37 -6.785 3.538 4.180 1.00 0.00 H new ATOM 0 HA HIS A 37 -7.724 5.872 2.847 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.335 6.480 2.800 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.926 4.915 2.125 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -7.590 7.590 0.849 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.065 6.440 -2.360 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -7.058 7.871 -1.687 1.00 0.00 H new ATOM 522 N PRO A 38 -8.797 4.031 1.474 1.00 0.00 N ATOM 523 CA PRO A 38 -9.420 3.016 0.628 1.00 0.00 C ATOM 524 C PRO A 38 -8.426 2.336 -0.313 1.00 0.00 C ATOM 525 O PRO A 38 -8.053 1.181 -0.098 1.00 0.00 O ATOM 526 CB PRO A 38 -10.456 3.833 -0.137 1.00 0.00 C ATOM 527 CG PRO A 38 -10.893 4.888 0.832 1.00 0.00 C ATOM 528 CD PRO A 38 -9.758 5.095 1.815 1.00 0.00 C ATOM 0 HA PRO A 38 -9.840 2.186 1.196 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.028 4.274 -1.037 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.295 3.213 -0.454 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.124 5.817 0.310 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.800 4.580 1.352 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.313 6.084 1.709 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -10.101 5.008 2.846 1.00 0.00 H new ATOM 536 N THR A 39 -7.988 3.057 -1.341 1.00 0.00 N ATOM 537 CA THR A 39 -7.020 2.511 -2.300 1.00 0.00 C ATOM 538 C THR A 39 -6.581 3.595 -3.290 1.00 0.00 C ATOM 539 O THR A 39 -6.787 4.783 -3.044 1.00 0.00 O ATOM 540 CB THR A 39 -7.630 1.328 -3.063 1.00 0.00 C ATOM 541 OG1 THR A 39 -8.952 1.067 -2.625 1.00 0.00 O ATOM 542 CG2 THR A 39 -6.836 0.049 -2.912 1.00 0.00 C ATOM 0 H THR A 39 -8.282 4.014 -1.535 1.00 0.00 H new ATOM 0 HA THR A 39 -6.149 2.162 -1.746 1.00 0.00 H new ATOM 0 HB THR A 39 -7.618 1.627 -4.111 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.319 0.310 -3.127 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.320 -0.749 -3.475 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.826 0.201 -3.293 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.789 -0.228 -1.859 1.00 0.00 H new ATOM 550 N ALA A 40 -5.985 3.188 -4.415 1.00 0.00 N ATOM 551 CA ALA A 40 -5.538 4.147 -5.428 1.00 0.00 C ATOM 552 C ALA A 40 -5.250 3.446 -6.750 1.00 0.00 C ATOM 553 O ALA A 40 -5.066 2.230 -6.791 1.00 0.00 O ATOM 554 CB ALA A 40 -4.299 4.890 -4.951 1.00 0.00 C ATOM 0 H ALA A 40 -5.803 2.211 -4.645 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.341 4.867 -5.586 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.982 5.598 -5.717 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -4.529 5.429 -4.032 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.497 4.176 -4.762 1.00 0.00 H new ATOM 560 N PRO A 41 -5.202 4.208 -7.852 1.00 0.00 N ATOM 561 CA PRO A 41 -4.931 3.655 -9.177 1.00 0.00 C ATOM 562 C PRO A 41 -3.450 3.356 -9.392 1.00 0.00 C ATOM 563 O PRO A 41 -3.085 2.649 -10.331 1.00 0.00 O ATOM 564 CB PRO A 41 -5.393 4.768 -10.115 1.00 0.00 C ATOM 565 CG PRO A 41 -5.179 6.023 -9.341 1.00 0.00 C ATOM 566 CD PRO A 41 -5.407 5.670 -7.894 1.00 0.00 C ATOM 0 HA PRO A 41 -5.436 2.702 -9.336 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.818 4.770 -11.041 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -6.441 4.645 -10.390 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.170 6.407 -9.494 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.869 6.802 -9.665 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.708 6.191 -7.240 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -6.411 5.943 -7.569 1.00 0.00 H new ATOM 574 N TRP A 42 -2.599 3.887 -8.515 1.00 0.00 N ATOM 575 CA TRP A 42 -1.160 3.660 -8.628 1.00 0.00 C ATOM 576 C TRP A 42 -0.728 2.476 -7.753 1.00 0.00 C ATOM 577 O TRP A 42 -0.074 1.552 -8.257 1.00 0.00 O ATOM 578 CB TRP A 42 -0.366 4.921 -8.265 1.00 0.00 C ATOM 579 CG TRP A 42 -0.607 5.443 -6.880 1.00 0.00 C ATOM 580 CD1 TRP A 42 -1.714 6.105 -6.433 1.00 0.00 C ATOM 581 CD2 TRP A 42 0.296 5.374 -5.770 1.00 0.00 C ATOM 582 NE1 TRP A 42 -1.557 6.448 -5.111 1.00 0.00 N ATOM 583 CE2 TRP A 42 -0.331 6.010 -4.682 1.00 0.00 C ATOM 584 CE3 TRP A 42 1.574 4.834 -5.588 1.00 0.00 C ATOM 585 CZ2 TRP A 42 0.277 6.122 -3.433 1.00 0.00 C ATOM 586 CZ3 TRP A 42 2.175 4.944 -4.347 1.00 0.00 C ATOM 587 CH2 TRP A 42 1.527 5.584 -3.286 1.00 0.00 C ATOM 0 H TRP A 42 -2.877 4.471 -7.727 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.942 3.418 -9.668 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.697 4.708 -8.377 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -0.611 5.706 -8.981 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.586 6.327 -7.031 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.241 6.947 -4.542 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.082 4.340 -6.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.220 6.615 -2.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 3.160 4.529 -4.195 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.024 5.655 -2.330 1.00 0.00 H new ATOM 598 N CYS A 43 -1.105 2.459 -6.446 1.00 0.00 N ATOM 599 CA CYS A 43 -0.721 1.313 -5.608 1.00 0.00 C ATOM 600 C CYS A 43 -1.078 0.016 -6.373 1.00 0.00 C ATOM 601 O CYS A 43 -0.217 -0.872 -6.534 1.00 0.00 O ATOM 602 CB CYS A 43 -1.411 1.309 -4.210 1.00 0.00 C ATOM 603 SG CYS A 43 -2.229 2.858 -3.698 1.00 0.00 S ATOM 0 H CYS A 43 -1.645 3.187 -5.978 1.00 0.00 H new ATOM 0 HA CYS A 43 0.350 1.383 -5.416 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.154 0.512 -4.199 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.661 1.056 -3.461 1.00 0.00 H new ATOM 608 N ARG A 44 -2.343 -0.063 -6.898 1.00 0.00 N ATOM 609 CA ARG A 44 -2.800 -1.225 -7.657 1.00 0.00 C ATOM 610 C ARG A 44 -2.108 -1.298 -9.014 1.00 0.00 C ATOM 611 O ARG A 44 -1.707 -2.387 -9.423 1.00 0.00 O ATOM 612 CB ARG A 44 -4.317 -1.155 -7.852 1.00 0.00 C ATOM 613 CG ARG A 44 -5.022 -2.482 -7.617 1.00 0.00 C ATOM 614 CD ARG A 44 -5.898 -2.869 -8.797 1.00 0.00 C ATOM 615 NE ARG A 44 -5.833 -4.301 -9.080 1.00 0.00 N ATOM 616 CZ ARG A 44 -6.380 -4.872 -10.150 1.00 0.00 C ATOM 617 NH1 ARG A 44 -7.034 -4.138 -11.042 1.00 0.00 N ATOM 618 NH2 ARG A 44 -6.273 -6.182 -10.330 1.00 0.00 N ATOM 0 H ARG A 44 -3.044 0.672 -6.798 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.546 -2.123 -7.093 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.728 -0.409 -7.172 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.530 -0.814 -8.865 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -4.281 -3.262 -7.442 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -5.633 -2.415 -6.717 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.930 -2.587 -8.590 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.585 -2.310 -9.679 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.339 -4.899 -8.418 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.119 -3.130 -10.909 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.451 -4.582 -11.860 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.771 -6.751 -9.648 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.692 -6.620 -11.150 1.00 0.00 H new ATOM 632 N GLU A 45 -1.937 -0.150 -9.725 1.00 0.00 N ATOM 633 CA GLU A 45 -1.244 -0.199 -11.024 1.00 0.00 C ATOM 634 C GLU A 45 -0.075 -1.191 -10.923 1.00 0.00 C ATOM 635 O GLU A 45 0.229 -1.892 -11.889 1.00 0.00 O ATOM 636 CB GLU A 45 -0.712 1.185 -11.403 1.00 0.00 C ATOM 637 CG GLU A 45 -1.065 1.607 -12.821 1.00 0.00 C ATOM 638 CD GLU A 45 -2.037 2.770 -12.861 1.00 0.00 C ATOM 639 OE1 GLU A 45 -1.685 3.855 -12.351 1.00 0.00 O ATOM 640 OE2 GLU A 45 -3.149 2.596 -13.402 1.00 0.00 O ATOM 0 H GLU A 45 -2.255 0.774 -9.432 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.946 -0.520 -11.794 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.109 1.921 -10.704 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.372 1.191 -11.290 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.153 1.882 -13.351 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.498 0.759 -13.351 1.00 0.00 H new ATOM 647 N GLY A 46 0.581 -1.264 -9.737 1.00 0.00 N ATOM 648 CA GLY A 46 1.680 -2.192 -9.576 1.00 0.00 C ATOM 649 C GLY A 46 2.957 -1.468 -9.264 1.00 0.00 C ATOM 650 O GLY A 46 3.900 -1.488 -10.055 1.00 0.00 O ATOM 0 H GLY A 46 0.362 -0.702 -8.914 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.452 -2.895 -8.775 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.803 -2.776 -10.488 1.00 0.00 H new ATOM 654 N ALA A 47 2.983 -0.794 -8.123 1.00 0.00 N ATOM 655 CA ALA A 47 4.179 -0.024 -7.757 1.00 0.00 C ATOM 656 C ALA A 47 5.310 -0.876 -7.196 1.00 0.00 C ATOM 657 O ALA A 47 6.369 -0.352 -6.854 1.00 0.00 O ATOM 658 CB ALA A 47 3.836 1.092 -6.799 1.00 0.00 C ATOM 0 H ALA A 47 2.219 -0.759 -7.448 1.00 0.00 H new ATOM 0 HA ALA A 47 4.549 0.403 -8.689 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.741 1.645 -6.546 1.00 0.00 H new ATOM 0 HB2 ALA A 47 3.118 1.766 -7.267 1.00 0.00 H new ATOM 0 HB3 ALA A 47 3.401 0.672 -5.892 1.00 0.00 H new ATOM 664 N VAL A 48 5.099 -2.176 -7.127 1.00 0.00 N ATOM 665 CA VAL A 48 6.136 -3.090 -6.621 1.00 0.00 C ATOM 666 C VAL A 48 5.853 -4.545 -7.007 1.00 0.00 C ATOM 667 O VAL A 48 6.305 -5.011 -8.053 1.00 0.00 O ATOM 668 CB VAL A 48 6.302 -2.993 -5.081 1.00 0.00 C ATOM 669 CG1 VAL A 48 7.184 -4.118 -4.554 1.00 0.00 C ATOM 670 CG2 VAL A 48 6.880 -1.645 -4.680 1.00 0.00 C ATOM 0 H VAL A 48 4.231 -2.632 -7.409 1.00 0.00 H new ATOM 0 HA VAL A 48 7.066 -2.773 -7.093 1.00 0.00 H new ATOM 0 HB VAL A 48 5.312 -3.093 -4.636 1.00 0.00 H new ATOM 0 HG11 VAL A 48 7.284 -4.026 -3.472 1.00 0.00 H new ATOM 0 HG12 VAL A 48 6.731 -5.079 -4.796 1.00 0.00 H new ATOM 0 HG13 VAL A 48 8.169 -4.055 -5.016 1.00 0.00 H new ATOM 0 HG21 VAL A 48 6.986 -1.603 -3.596 1.00 0.00 H new ATOM 0 HG22 VAL A 48 7.857 -1.515 -5.146 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.212 -0.850 -5.010 1.00 0.00 H new ATOM 680 N GLU A 49 5.137 -5.272 -6.146 1.00 0.00 N ATOM 681 CA GLU A 49 4.851 -6.685 -6.408 1.00 0.00 C ATOM 682 C GLU A 49 3.837 -7.251 -5.405 1.00 0.00 C ATOM 683 O GLU A 49 3.785 -6.821 -4.253 1.00 0.00 O ATOM 684 CB GLU A 49 6.167 -7.472 -6.315 1.00 0.00 C ATOM 685 CG GLU A 49 6.593 -7.774 -4.885 1.00 0.00 C ATOM 686 CD GLU A 49 8.045 -7.426 -4.619 1.00 0.00 C ATOM 687 OE1 GLU A 49 8.578 -6.532 -5.309 1.00 0.00 O ATOM 688 OE2 GLU A 49 8.649 -8.047 -3.719 1.00 0.00 O ATOM 0 H GLU A 49 4.749 -4.913 -5.274 1.00 0.00 H new ATOM 0 HA GLU A 49 4.415 -6.778 -7.403 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.060 -8.410 -6.860 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.956 -6.905 -6.809 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.958 -7.217 -4.196 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.434 -8.833 -4.679 1.00 0.00 H new ATOM 695 N TRP A 50 3.057 -8.238 -5.844 1.00 0.00 N ATOM 696 CA TRP A 50 2.072 -8.889 -4.975 1.00 0.00 C ATOM 697 C TRP A 50 2.797 -9.797 -3.981 1.00 0.00 C ATOM 698 O TRP A 50 3.897 -10.272 -4.261 1.00 0.00 O ATOM 699 CB TRP A 50 1.088 -9.692 -5.831 1.00 0.00 C ATOM 700 CG TRP A 50 -0.008 -10.363 -5.060 1.00 0.00 C ATOM 701 CD1 TRP A 50 -0.259 -11.704 -5.008 1.00 0.00 C ATOM 702 CD2 TRP A 50 -1.012 -9.735 -4.248 1.00 0.00 C ATOM 703 NE1 TRP A 50 -1.352 -11.950 -4.216 1.00 0.00 N ATOM 704 CE2 TRP A 50 -1.831 -10.760 -3.737 1.00 0.00 C ATOM 705 CE3 TRP A 50 -1.300 -8.410 -3.900 1.00 0.00 C ATOM 706 CZ2 TRP A 50 -2.914 -10.502 -2.901 1.00 0.00 C ATOM 707 CZ3 TRP A 50 -2.376 -8.157 -3.066 1.00 0.00 C ATOM 708 CH2 TRP A 50 -3.170 -9.199 -2.575 1.00 0.00 C ATOM 0 H TRP A 50 3.086 -8.606 -6.795 1.00 0.00 H new ATOM 0 HA TRP A 50 1.512 -8.139 -4.417 1.00 0.00 H new ATOM 0 HB2 TRP A 50 0.640 -9.025 -6.568 1.00 0.00 H new ATOM 0 HB3 TRP A 50 1.643 -10.451 -6.383 1.00 0.00 H new ATOM 0 HD1 TRP A 50 0.319 -12.461 -5.517 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -1.744 -12.870 -4.016 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -0.693 -7.599 -4.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -3.531 -11.304 -2.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -2.606 -7.139 -2.790 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -4.002 -8.970 -1.925 1.00 0.00 H new ATOM 719 N VAL A 51 2.198 -10.019 -2.813 1.00 0.00 N ATOM 720 CA VAL A 51 2.833 -10.854 -1.786 1.00 0.00 C ATOM 721 C VAL A 51 1.813 -11.362 -0.768 1.00 0.00 C ATOM 722 O VAL A 51 0.852 -10.667 -0.446 1.00 0.00 O ATOM 723 CB VAL A 51 3.931 -10.061 -1.047 1.00 0.00 C ATOM 724 CG1 VAL A 51 3.344 -8.825 -0.384 1.00 0.00 C ATOM 725 CG2 VAL A 51 4.641 -10.936 -0.025 1.00 0.00 C ATOM 0 H VAL A 51 1.287 -9.640 -2.553 1.00 0.00 H new ATOM 0 HA VAL A 51 3.276 -11.710 -2.295 1.00 0.00 H new ATOM 0 HB VAL A 51 4.668 -9.738 -1.782 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.134 -8.279 0.132 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.895 -8.184 -1.143 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.581 -9.125 0.335 1.00 0.00 H new ATOM 0 HG21 VAL A 51 5.410 -10.353 0.482 1.00 0.00 H new ATOM 0 HG22 VAL A 51 3.920 -11.299 0.707 1.00 0.00 H new ATOM 0 HG23 VAL A 51 5.103 -11.784 -0.530 1.00 0.00 H new ATOM 735 N PRO A 52 1.999 -12.593 -0.254 1.00 0.00 N ATOM 736 CA PRO A 52 1.088 -13.192 0.713 1.00 0.00 C ATOM 737 C PRO A 52 1.506 -12.969 2.167 1.00 0.00 C ATOM 738 O PRO A 52 2.592 -13.372 2.583 1.00 0.00 O ATOM 739 CB PRO A 52 1.184 -14.670 0.355 1.00 0.00 C ATOM 740 CG PRO A 52 2.598 -14.861 -0.095 1.00 0.00 C ATOM 741 CD PRO A 52 3.096 -13.519 -0.588 1.00 0.00 C ATOM 0 HA PRO A 52 0.088 -12.762 0.659 1.00 0.00 H new ATOM 0 HB2 PRO A 52 0.953 -15.301 1.213 1.00 0.00 H new ATOM 0 HB3 PRO A 52 0.479 -14.933 -0.433 1.00 0.00 H new ATOM 0 HG2 PRO A 52 3.217 -15.223 0.726 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.652 -15.607 -0.888 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.026 -13.232 -0.096 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.294 -13.535 -1.660 1.00 0.00 H new ATOM 749 N TYR A 53 0.615 -12.352 2.940 1.00 0.00 N ATOM 750 CA TYR A 53 0.857 -12.099 4.363 1.00 0.00 C ATOM 751 C TYR A 53 0.147 -13.184 5.175 1.00 0.00 C ATOM 752 O TYR A 53 -0.969 -13.581 4.841 1.00 0.00 O ATOM 753 CB TYR A 53 0.334 -10.707 4.746 1.00 0.00 C ATOM 754 CG TYR A 53 1.159 -9.961 5.777 1.00 0.00 C ATOM 755 CD1 TYR A 53 2.432 -9.479 5.486 1.00 0.00 C ATOM 756 CD2 TYR A 53 0.641 -9.714 7.040 1.00 0.00 C ATOM 757 CE1 TYR A 53 3.160 -8.776 6.434 1.00 0.00 C ATOM 758 CE2 TYR A 53 1.356 -9.011 7.984 1.00 0.00 C ATOM 759 CZ TYR A 53 2.613 -8.545 7.679 1.00 0.00 C ATOM 760 OH TYR A 53 3.317 -7.836 8.620 1.00 0.00 O ATOM 0 H TYR A 53 -0.287 -12.015 2.604 1.00 0.00 H new ATOM 0 HA TYR A 53 1.926 -12.126 4.573 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.276 -10.099 3.843 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.682 -10.812 5.126 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.858 -9.655 4.509 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.344 -10.081 7.288 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.149 -8.412 6.199 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.931 -8.827 8.960 1.00 0.00 H new ATOM 0 HH TYR A 53 2.897 -6.961 8.752 1.00 0.00 H new ATOM 770 N SER A 54 0.795 -13.674 6.228 1.00 0.00 N ATOM 771 CA SER A 54 0.205 -14.741 7.068 1.00 0.00 C ATOM 772 C SER A 54 -1.291 -14.482 7.348 1.00 0.00 C ATOM 773 O SER A 54 -2.137 -15.282 6.949 1.00 0.00 O ATOM 774 CB SER A 54 0.966 -14.845 8.391 1.00 0.00 C ATOM 775 OG SER A 54 0.798 -16.125 8.976 1.00 0.00 O ATOM 0 H SER A 54 1.719 -13.361 6.527 1.00 0.00 H new ATOM 0 HA SER A 54 0.289 -15.680 6.520 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.026 -14.656 8.221 1.00 0.00 H new ATOM 0 HB3 SER A 54 0.612 -14.078 9.079 1.00 0.00 H new ATOM 0 HG SER A 54 1.295 -16.167 9.819 1.00 0.00 H new ATOM 781 N THR A 55 -1.623 -13.374 8.038 1.00 0.00 N ATOM 782 CA THR A 55 -3.024 -13.063 8.351 1.00 0.00 C ATOM 783 C THR A 55 -3.836 -12.695 7.087 1.00 0.00 C ATOM 784 O THR A 55 -5.057 -12.855 7.088 1.00 0.00 O ATOM 785 CB THR A 55 -3.079 -11.895 9.337 1.00 0.00 C ATOM 786 OG1 THR A 55 -1.859 -11.779 10.048 1.00 0.00 O ATOM 787 CG2 THR A 55 -4.192 -12.023 10.355 1.00 0.00 C ATOM 0 H THR A 55 -0.949 -12.691 8.383 1.00 0.00 H new ATOM 0 HA THR A 55 -3.469 -13.957 8.788 1.00 0.00 H new ATOM 0 HB THR A 55 -3.266 -11.012 8.726 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.914 -11.025 10.672 1.00 0.00 H new ATOM 0 HG21 THR A 55 -4.175 -11.162 11.023 1.00 0.00 H new ATOM 0 HG22 THR A 55 -5.152 -12.064 9.841 1.00 0.00 H new ATOM 0 HG23 THR A 55 -4.052 -12.935 10.935 1.00 0.00 H new ATOM 795 N GLY A 56 -3.188 -12.186 6.007 1.00 0.00 N ATOM 796 CA GLY A 56 -3.963 -11.817 4.812 1.00 0.00 C ATOM 797 C GLY A 56 -3.067 -11.549 3.601 1.00 0.00 C ATOM 798 O GLY A 56 -1.851 -11.612 3.726 1.00 0.00 O ATOM 0 H GLY A 56 -2.182 -12.030 5.944 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.663 -12.618 4.574 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.557 -10.928 5.026 1.00 0.00 H new ATOM 802 N GLN A 57 -3.636 -11.268 2.416 1.00 0.00 N ATOM 803 CA GLN A 57 -2.792 -11.019 1.237 1.00 0.00 C ATOM 804 C GLN A 57 -2.653 -9.522 0.961 1.00 0.00 C ATOM 805 O GLN A 57 -3.648 -8.805 0.911 1.00 0.00 O ATOM 806 CB GLN A 57 -3.369 -11.729 0.014 1.00 0.00 C ATOM 807 CG GLN A 57 -2.347 -12.570 -0.735 1.00 0.00 C ATOM 808 CD GLN A 57 -2.992 -13.580 -1.664 1.00 0.00 C ATOM 809 OE1 GLN A 57 -2.981 -13.416 -2.883 1.00 0.00 O ATOM 810 NE2 GLN A 57 -3.560 -14.633 -1.088 1.00 0.00 N ATOM 0 H GLN A 57 -4.641 -11.209 2.252 1.00 0.00 H new ATOM 0 HA GLN A 57 -1.799 -11.417 1.445 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -4.193 -12.369 0.330 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.785 -10.985 -0.666 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -1.696 -11.914 -1.313 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.716 -13.094 -0.017 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.545 -14.729 -0.073 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -4.011 -15.346 -1.661 1.00 0.00 H new ATOM 819 N CYS A 58 -1.414 -9.042 0.793 1.00 0.00 N ATOM 820 CA CYS A 58 -1.198 -7.612 0.544 1.00 0.00 C ATOM 821 C CYS A 58 -0.058 -7.356 -0.463 1.00 0.00 C ATOM 822 O CYS A 58 0.517 -8.302 -0.997 1.00 0.00 O ATOM 823 CB CYS A 58 -0.910 -6.913 1.885 1.00 0.00 C ATOM 824 SG CYS A 58 -1.106 -5.100 1.895 1.00 0.00 S ATOM 0 H CYS A 58 -0.565 -9.607 0.824 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.102 -7.201 0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -1.571 -7.335 2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.111 -7.151 2.185 1.00 0.00 H new ATOM 829 N ARG A 59 0.265 -6.070 -0.735 1.00 0.00 N ATOM 830 CA ARG A 59 1.330 -5.737 -1.689 1.00 0.00 C ATOM 831 C ARG A 59 1.786 -4.295 -1.495 1.00 0.00 C ATOM 832 O ARG A 59 0.965 -3.409 -1.239 1.00 0.00 O ATOM 833 CB ARG A 59 0.834 -5.935 -3.119 1.00 0.00 C ATOM 834 CG ARG A 59 -0.417 -5.135 -3.447 1.00 0.00 C ATOM 835 CD ARG A 59 -0.353 -4.540 -4.845 1.00 0.00 C ATOM 836 NE ARG A 59 -1.307 -5.173 -5.753 1.00 0.00 N ATOM 837 CZ ARG A 59 -1.259 -5.054 -7.078 1.00 0.00 C ATOM 838 NH1 ARG A 59 -0.307 -4.329 -7.653 1.00 0.00 N ATOM 839 NH2 ARG A 59 -2.165 -5.662 -7.831 1.00 0.00 N ATOM 0 H ARG A 59 -0.193 -5.263 -0.311 1.00 0.00 H new ATOM 0 HA ARG A 59 2.176 -6.400 -1.509 1.00 0.00 H new ATOM 0 HB2 ARG A 59 1.627 -5.653 -3.812 1.00 0.00 H new ATOM 0 HB3 ARG A 59 0.631 -6.994 -3.281 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.293 -5.779 -3.365 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -0.540 -4.336 -2.716 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.556 -3.470 -4.794 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.656 -4.654 -5.242 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.053 -5.739 -5.348 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.393 -3.859 -7.079 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.276 -4.242 -8.669 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.899 -6.221 -7.395 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -2.129 -5.571 -8.846 1.00 0.00 H new ATOM 853 N THR A 60 3.097 -4.070 -1.610 1.00 0.00 N ATOM 854 CA THR A 60 3.668 -2.731 -1.426 1.00 0.00 C ATOM 855 C THR A 60 3.715 -1.934 -2.726 1.00 0.00 C ATOM 856 O THR A 60 3.684 -2.497 -3.818 1.00 0.00 O ATOM 857 CB THR A 60 5.076 -2.839 -0.839 1.00 0.00 C ATOM 858 OG1 THR A 60 5.714 -1.574 -0.832 1.00 0.00 O ATOM 859 CG2 THR A 60 5.968 -3.800 -1.595 1.00 0.00 C ATOM 0 H THR A 60 3.782 -4.794 -1.829 1.00 0.00 H new ATOM 0 HA THR A 60 3.015 -2.196 -0.737 1.00 0.00 H new ATOM 0 HB THR A 60 4.939 -3.218 0.174 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.436 -1.072 -0.037 1.00 0.00 H new ATOM 0 HG21 THR A 60 6.952 -3.829 -1.126 1.00 0.00 H new ATOM 0 HG22 THR A 60 5.528 -4.797 -1.576 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.068 -3.467 -2.628 1.00 0.00 H new ATOM 867 N THR A 61 3.792 -0.609 -2.583 1.00 0.00 N ATOM 868 CA THR A 61 3.852 0.308 -3.711 1.00 0.00 C ATOM 869 C THR A 61 4.615 1.586 -3.272 1.00 0.00 C ATOM 870 O THR A 61 4.904 1.725 -2.085 1.00 0.00 O ATOM 871 CB THR A 61 2.435 0.687 -4.163 1.00 0.00 C ATOM 872 OG1 THR A 61 1.968 1.785 -3.417 1.00 0.00 O ATOM 873 CG2 THR A 61 1.413 -0.425 -4.031 1.00 0.00 C ATOM 0 H THR A 61 3.814 -0.145 -1.675 1.00 0.00 H new ATOM 0 HA THR A 61 4.367 -0.172 -4.543 1.00 0.00 H new ATOM 0 HB THR A 61 2.531 0.920 -5.223 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.133 2.613 -3.915 1.00 0.00 H new ATOM 0 HG21 THR A 61 0.441 -0.069 -4.373 1.00 0.00 H new ATOM 0 HG22 THR A 61 1.721 -1.276 -4.638 1.00 0.00 H new ATOM 0 HG23 THR A 61 1.341 -0.731 -2.987 1.00 0.00 H new ATOM 881 N CYS A 62 4.924 2.538 -4.183 1.00 0.00 N ATOM 882 CA CYS A 62 5.633 3.762 -3.769 1.00 0.00 C ATOM 883 C CYS A 62 5.820 4.729 -4.926 1.00 0.00 C ATOM 884 O CYS A 62 5.875 4.336 -6.091 1.00 0.00 O ATOM 885 CB CYS A 62 6.989 3.420 -3.153 1.00 0.00 C ATOM 886 SG CYS A 62 7.251 4.140 -1.497 1.00 0.00 S ATOM 0 H CYS A 62 4.701 2.484 -5.177 1.00 0.00 H new ATOM 0 HA CYS A 62 5.012 4.252 -3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 62 7.084 2.336 -3.086 1.00 0.00 H new ATOM 0 HB3 CYS A 62 7.778 3.769 -3.819 1.00 0.00 H new ATOM 891 N ILE A 63 5.914 6.003 -4.570 1.00 0.00 N ATOM 892 CA ILE A 63 6.091 7.084 -5.534 1.00 0.00 C ATOM 893 C ILE A 63 6.607 8.338 -4.831 1.00 0.00 C ATOM 894 O ILE A 63 6.565 8.425 -3.604 1.00 0.00 O ATOM 895 CB ILE A 63 4.762 7.430 -6.240 1.00 0.00 C ATOM 896 CG1 ILE A 63 3.758 7.994 -5.223 1.00 0.00 C ATOM 897 CG2 ILE A 63 4.196 6.207 -6.947 1.00 0.00 C ATOM 898 CD1 ILE A 63 2.328 8.033 -5.722 1.00 0.00 C ATOM 0 H ILE A 63 5.870 6.318 -3.601 1.00 0.00 H new ATOM 0 HA ILE A 63 6.812 6.743 -6.277 1.00 0.00 H new ATOM 0 HB ILE A 63 4.952 8.192 -6.995 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.799 7.391 -4.316 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.063 9.004 -4.949 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.260 6.472 -7.438 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.910 5.855 -7.692 1.00 0.00 H new ATOM 0 HG23 ILE A 63 4.013 5.418 -6.218 1.00 0.00 H new ATOM 0 HD11 ILE A 63 1.683 8.444 -4.945 1.00 0.00 H new ATOM 0 HD12 ILE A 63 2.270 8.660 -6.611 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.001 7.023 -5.969 1.00 0.00 H new ATOM 910 N PRO A 64 7.087 9.337 -5.590 1.00 0.00 N ATOM 911 CA PRO A 64 7.588 10.585 -5.009 1.00 0.00 C ATOM 912 C PRO A 64 6.555 11.230 -4.088 1.00 0.00 C ATOM 913 O PRO A 64 5.405 10.794 -4.034 1.00 0.00 O ATOM 914 CB PRO A 64 7.850 11.471 -6.230 1.00 0.00 C ATOM 915 CG PRO A 64 8.060 10.514 -7.353 1.00 0.00 C ATOM 916 CD PRO A 64 7.168 9.340 -7.063 1.00 0.00 C ATOM 0 HA PRO A 64 8.473 10.429 -4.392 1.00 0.00 H new ATOM 0 HB2 PRO A 64 7.007 12.134 -6.427 1.00 0.00 H new ATOM 0 HB3 PRO A 64 8.725 12.104 -6.080 1.00 0.00 H new ATOM 0 HG2 PRO A 64 7.806 10.971 -8.309 1.00 0.00 H new ATOM 0 HG3 PRO A 64 9.104 10.206 -7.414 1.00 0.00 H new ATOM 0 HD2 PRO A 64 6.186 9.457 -7.520 1.00 0.00 H new ATOM 0 HD3 PRO A 64 7.589 8.410 -7.445 1.00 0.00 H new ATOM 924 N TYR A 65 6.965 12.270 -3.373 1.00 0.00 N ATOM 925 CA TYR A 65 6.070 12.973 -2.466 1.00 0.00 C ATOM 926 C TYR A 65 5.049 13.782 -3.261 1.00 0.00 C ATOM 927 O TYR A 65 4.585 13.349 -4.316 1.00 0.00 O ATOM 928 CB TYR A 65 6.891 13.885 -1.544 1.00 0.00 C ATOM 929 CG TYR A 65 7.805 13.134 -0.611 1.00 0.00 C ATOM 930 CD1 TYR A 65 7.302 12.153 0.226 1.00 0.00 C ATOM 931 CD2 TYR A 65 9.166 13.407 -0.565 1.00 0.00 C ATOM 932 CE1 TYR A 65 8.128 11.459 1.090 1.00 0.00 C ATOM 933 CE2 TYR A 65 10.001 12.718 0.294 1.00 0.00 C ATOM 934 CZ TYR A 65 9.477 11.746 1.119 1.00 0.00 C ATOM 935 OH TYR A 65 10.306 11.059 1.976 1.00 0.00 O ATOM 0 H TYR A 65 7.913 12.645 -3.405 1.00 0.00 H new ATOM 0 HA TYR A 65 5.529 12.251 -1.854 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.487 14.564 -2.155 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.210 14.500 -0.955 1.00 0.00 H new ATOM 0 HD1 TYR A 65 6.246 11.926 0.204 1.00 0.00 H new ATOM 0 HD2 TYR A 65 9.578 14.169 -1.210 1.00 0.00 H new ATOM 0 HE1 TYR A 65 7.720 10.697 1.738 1.00 0.00 H new ATOM 0 HE2 TYR A 65 11.058 12.940 0.319 1.00 0.00 H new ATOM 0 HH TYR A 65 9.766 10.578 2.638 1.00 0.00 H new ATOM 945 N VAL A 66 4.706 14.951 -2.751 1.00 0.00 N ATOM 946 CA VAL A 66 3.739 15.825 -3.411 1.00 0.00 C ATOM 947 C VAL A 66 4.294 17.236 -3.574 1.00 0.00 C ATOM 948 O VAL A 66 5.413 17.526 -3.150 1.00 0.00 O ATOM 949 CB VAL A 66 2.418 15.896 -2.624 1.00 0.00 C ATOM 950 CG1 VAL A 66 1.702 14.554 -2.656 1.00 0.00 C ATOM 951 CG2 VAL A 66 2.674 16.339 -1.191 1.00 0.00 C ATOM 0 H VAL A 66 5.082 15.323 -1.879 1.00 0.00 H new ATOM 0 HA VAL A 66 3.546 15.396 -4.394 1.00 0.00 H new ATOM 0 HB VAL A 66 1.773 16.635 -3.099 1.00 0.00 H new ATOM 0 HG11 VAL A 66 0.771 14.625 -2.094 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.483 14.283 -3.689 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.339 13.791 -2.208 1.00 0.00 H new ATOM 0 HG21 VAL A 66 1.729 16.384 -0.650 1.00 0.00 H new ATOM 0 HG22 VAL A 66 3.339 15.626 -0.703 1.00 0.00 H new ATOM 0 HG23 VAL A 66 3.138 17.325 -1.192 1.00 0.00 H new ATOM 961 N GLU A 67 3.504 18.109 -4.190 1.00 0.00 N ATOM 962 CA GLU A 67 3.915 19.491 -4.409 1.00 0.00 C ATOM 963 C GLU A 67 3.672 20.335 -3.162 1.00 0.00 C ATOM 964 O GLU A 67 2.498 20.668 -2.894 1.00 0.00 O ATOM 965 CB GLU A 67 3.161 20.087 -5.599 1.00 0.00 C ATOM 966 CG GLU A 67 4.024 20.968 -6.487 1.00 0.00 C ATOM 967 CD GLU A 67 4.164 22.378 -5.948 1.00 0.00 C ATOM 968 OE1 GLU A 67 4.511 22.527 -4.757 1.00 0.00 O ATOM 969 OE2 GLU A 67 3.928 23.334 -6.716 1.00 0.00 O ATOM 970 OXT GLU A 67 4.656 20.655 -2.463 1.00 0.00 O ATOM 0 H GLU A 67 2.575 17.884 -4.547 1.00 0.00 H new ATOM 0 HA GLU A 67 4.983 19.496 -4.626 1.00 0.00 H new ATOM 0 HB2 GLU A 67 2.746 19.277 -6.199 1.00 0.00 H new ATOM 0 HB3 GLU A 67 2.319 20.672 -5.229 1.00 0.00 H new ATOM 0 HG2 GLU A 67 5.013 20.521 -6.585 1.00 0.00 H new ATOM 0 HG3 GLU A 67 3.590 21.006 -7.486 1.00 0.00 H new TER 977 GLU A 67