USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 341 hydrogens (10 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 13 SER OG : rot 60:sc= 0.00262 USER MOD Set 1.2: B 3 SER OG : rot 72:sc= 0.681 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.154 X(o=-0.15,f=0) USER MOD Single : A 5 THR OG1 : rot 63:sc= 0.412 USER MOD Single : A 9 THR OG1 : rot -179:sc= 0.154 USER MOD Single : A 14 MET CE :methyl 167:sc= 0 (180deg=-0.157) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.126 USER MOD Single : A 18 SER OG : rot 88:sc= 1.21 USER MOD Single : B 1 LYS N :NH3+ -176:sc= -1.09 (180deg=-1.16) USER MOD Single : B 1 LYS NZ :NH3+ -112:sc= 2.07 (180deg=-0.668!) USER MOD Single : B 11 TYR OH : rot 180:sc= -1.29 USER MOD Single : B 14 THR OG1 : rot 97:sc= 1.25 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 180:sc= 0 USER MOD Single : B 22 SER OG : rot 49:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS B 1 -11.439 -1.865 9.041 1.00 0.00 N ATOM 2 CA LYS B 1 -10.340 -1.756 9.991 1.00 0.00 C ATOM 3 C LYS B 1 -9.915 -0.299 10.145 1.00 0.00 C ATOM 4 O LYS B 1 -10.633 0.607 9.727 1.00 0.00 O ATOM 5 CB LYS B 1 -9.153 -2.609 9.533 1.00 0.00 C ATOM 6 CG LYS B 1 -9.021 -3.928 10.282 1.00 0.00 C ATOM 7 CD LYS B 1 -8.822 -3.706 11.774 1.00 0.00 C ATOM 8 CE LYS B 1 -7.624 -4.481 12.304 1.00 0.00 C ATOM 9 NZ LYS B 1 -6.347 -4.023 11.694 1.00 0.00 N ATOM 0 H1 LYS B 1 -11.763 -2.852 8.997 1.00 0.00 H new ATOM 0 H2 LYS B 1 -12.225 -1.256 9.348 1.00 0.00 H new ATOM 0 H3 LYS B 1 -11.115 -1.564 8.100 1.00 0.00 H new ATOM 0 HA LYS B 1 -10.680 -2.124 10.959 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -9.255 -2.815 8.468 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -8.235 -2.036 9.660 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -9.914 -4.531 10.119 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -8.178 -4.492 9.882 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -8.682 -2.643 11.968 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -9.720 -4.013 12.310 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -7.569 -4.367 13.387 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -7.762 -5.543 12.102 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -5.965 -4.774 11.084 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -6.520 -3.170 11.125 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -5.662 -3.805 12.445 1.00 0.00 H new ATOM 23 N GLU B 2 -8.746 -0.086 10.734 1.00 0.00 N ATOM 24 CA GLU B 2 -8.217 1.256 10.947 1.00 0.00 C ATOM 25 C GLU B 2 -7.206 1.593 9.867 1.00 0.00 C ATOM 26 O GLU B 2 -6.477 2.581 9.940 1.00 0.00 O ATOM 27 CB GLU B 2 -7.576 1.366 12.339 1.00 0.00 C ATOM 28 CG GLU B 2 -6.256 0.609 12.489 1.00 0.00 C ATOM 29 CD GLU B 2 -6.400 -0.892 12.313 1.00 0.00 C ATOM 30 OE1 GLU B 2 -6.357 -1.370 11.156 1.00 0.00 O ATOM 31 OE2 GLU B 2 -6.573 -1.603 13.319 1.00 0.00 O ATOM 0 H GLU B 2 -8.141 -0.832 11.076 1.00 0.00 H new ATOM 0 HA GLU B 2 -9.039 1.970 10.892 1.00 0.00 H new ATOM 0 HB2 GLU B 2 -7.405 2.419 12.564 1.00 0.00 H new ATOM 0 HB3 GLU B 2 -8.281 0.992 13.081 1.00 0.00 H new ATOM 0 HG2 GLU B 2 -5.543 0.987 11.756 1.00 0.00 H new ATOM 0 HG3 GLU B 2 -5.838 0.814 13.475 1.00 0.00 H new ATOM 38 N SER B 3 -7.207 0.760 8.857 1.00 0.00 N ATOM 39 CA SER B 3 -6.307 0.896 7.732 1.00 0.00 C ATOM 40 C SER B 3 -7.093 0.819 6.427 1.00 0.00 C ATOM 41 O SER B 3 -8.257 0.409 6.421 1.00 0.00 O ATOM 42 CB SER B 3 -5.247 -0.207 7.785 1.00 0.00 C ATOM 43 OG SER B 3 -4.640 -0.274 9.066 1.00 0.00 O ATOM 0 H SER B 3 -7.837 -0.040 8.789 1.00 0.00 H new ATOM 0 HA SER B 3 -5.809 1.864 7.781 1.00 0.00 H new ATOM 0 HB2 SER B 3 -5.705 -1.167 7.546 1.00 0.00 H new ATOM 0 HB3 SER B 3 -4.485 -0.020 7.028 1.00 0.00 H new ATOM 0 HG SER B 3 -5.276 -0.649 9.710 1.00 0.00 H new ATOM 49 N VAL B 4 -6.463 1.207 5.327 1.00 0.00 N ATOM 50 CA VAL B 4 -7.120 1.177 4.030 1.00 0.00 C ATOM 51 C VAL B 4 -6.983 -0.200 3.393 1.00 0.00 C ATOM 52 O VAL B 4 -6.160 -1.009 3.821 1.00 0.00 O ATOM 53 CB VAL B 4 -6.569 2.256 3.070 1.00 0.00 C ATOM 54 CG1 VAL B 4 -7.270 3.585 3.306 1.00 0.00 C ATOM 55 CG2 VAL B 4 -5.064 2.417 3.230 1.00 0.00 C ATOM 0 H VAL B 4 -5.501 1.545 5.308 1.00 0.00 H new ATOM 0 HA VAL B 4 -8.174 1.394 4.203 1.00 0.00 H new ATOM 0 HB VAL B 4 -6.768 1.930 2.049 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -6.870 4.334 2.622 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -8.340 3.468 3.131 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -7.103 3.907 4.334 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -4.705 3.182 2.542 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -4.837 2.714 4.254 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -4.571 1.470 3.009 1.00 0.00 H new ATOM 65 N ARG B 5 -7.796 -0.463 2.382 1.00 0.00 N ATOM 66 CA ARG B 5 -7.774 -1.750 1.702 1.00 0.00 C ATOM 67 C ARG B 5 -7.498 -1.581 0.213 1.00 0.00 C ATOM 68 O ARG B 5 -8.375 -1.174 -0.549 1.00 0.00 O ATOM 69 CB ARG B 5 -9.103 -2.481 1.912 1.00 0.00 C ATOM 70 CG ARG B 5 -9.265 -3.055 3.311 1.00 0.00 C ATOM 71 CD ARG B 5 -10.629 -3.696 3.501 1.00 0.00 C ATOM 72 NE ARG B 5 -10.602 -4.739 4.527 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.843 -4.527 5.824 1.00 0.00 C ATOM 74 NH1 ARG B 5 -11.114 -3.301 6.266 1.00 0.00 N ATOM 75 NH2 ARG B 5 -10.796 -5.541 6.680 1.00 0.00 N ATOM 0 H ARG B 5 -8.480 0.198 2.013 1.00 0.00 H new ATOM 0 HA ARG B 5 -6.967 -2.345 2.131 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -9.923 -1.791 1.714 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.183 -3.289 1.185 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -8.486 -3.796 3.493 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -9.129 -2.263 4.047 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -11.354 -2.931 3.779 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -10.964 -4.124 2.556 1.00 0.00 H new ATOM 0 HE ARG B 5 -10.385 -5.691 4.232 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -11.139 -2.517 5.613 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -11.297 -3.145 7.257 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -10.576 -6.480 6.347 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -10.980 -5.381 7.671 1.00 0.00 H new ATOM 89 N LEU B 6 -6.272 -1.882 -0.188 1.00 0.00 N ATOM 90 CA LEU B 6 -5.868 -1.776 -1.584 1.00 0.00 C ATOM 91 C LEU B 6 -5.594 -3.168 -2.142 1.00 0.00 C ATOM 92 O LEU B 6 -4.723 -3.881 -1.647 1.00 0.00 O ATOM 93 CB LEU B 6 -4.615 -0.901 -1.730 1.00 0.00 C ATOM 94 CG LEU B 6 -4.772 0.589 -1.390 1.00 0.00 C ATOM 95 CD1 LEU B 6 -6.112 1.128 -1.869 1.00 0.00 C ATOM 96 CD2 LEU B 6 -4.599 0.820 0.102 1.00 0.00 C ATOM 0 H LEU B 6 -5.534 -2.204 0.438 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.678 -1.308 -2.144 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.834 -1.315 -1.092 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.262 -0.980 -2.758 1.00 0.00 H new ATOM 0 HG LEU B 6 -3.989 1.135 -1.915 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.192 2.185 -1.613 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.186 1.010 -2.950 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -6.919 0.576 -1.387 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.714 1.881 0.322 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.353 0.253 0.648 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.606 0.492 0.408 1.00 0.00 H new ATOM 108 N CYS B 7 -6.327 -3.549 -3.178 1.00 0.00 N ATOM 109 CA CYS B 7 -6.173 -4.872 -3.770 1.00 0.00 C ATOM 110 C CYS B 7 -5.373 -4.847 -5.071 1.00 0.00 C ATOM 111 O CYS B 7 -5.789 -4.232 -6.053 1.00 0.00 O ATOM 112 CB CYS B 7 -7.547 -5.491 -4.017 1.00 0.00 C ATOM 113 SG CYS B 7 -8.388 -6.015 -2.491 1.00 0.00 S ATOM 0 H CYS B 7 -7.032 -2.964 -3.626 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.610 -5.478 -3.060 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -8.174 -4.768 -4.539 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.436 -6.352 -4.676 1.00 0.00 H new ATOM 118 N GLY B 8 -4.217 -5.515 -5.050 1.00 0.00 N ATOM 119 CA GLY B 8 -3.353 -5.624 -6.223 1.00 0.00 C ATOM 120 C GLY B 8 -3.044 -4.307 -6.901 1.00 0.00 C ATOM 121 O GLY B 8 -2.193 -3.554 -6.438 1.00 0.00 O ATOM 0 H GLY B 8 -3.857 -5.992 -4.223 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.415 -6.093 -5.925 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.826 -6.288 -6.946 1.00 0.00 H new ATOM 125 N LEU B 9 -3.743 -4.037 -8.001 1.00 0.00 N ATOM 126 CA LEU B 9 -3.543 -2.817 -8.778 1.00 0.00 C ATOM 127 C LEU B 9 -3.646 -1.578 -7.900 1.00 0.00 C ATOM 128 O LEU B 9 -2.826 -0.667 -8.005 1.00 0.00 O ATOM 129 CB LEU B 9 -4.567 -2.738 -9.913 1.00 0.00 C ATOM 130 CG LEU B 9 -4.495 -3.873 -10.938 1.00 0.00 C ATOM 131 CD1 LEU B 9 -5.645 -3.769 -11.927 1.00 0.00 C ATOM 132 CD2 LEU B 9 -3.160 -3.852 -11.669 1.00 0.00 C ATOM 0 H LEU B 9 -4.461 -4.655 -8.377 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.539 -2.852 -9.200 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -5.567 -2.726 -9.478 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -4.434 -1.790 -10.435 1.00 0.00 H new ATOM 0 HG LEU B 9 -4.580 -4.821 -10.407 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -5.579 -4.583 -12.649 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -6.592 -3.834 -11.392 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -5.589 -2.815 -12.451 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -3.129 -4.666 -12.393 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -3.044 -2.900 -12.188 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -2.350 -3.974 -10.950 1.00 0.00 H new ATOM 144 N GLU B 10 -4.645 -1.560 -7.027 1.00 0.00 N ATOM 145 CA GLU B 10 -4.853 -0.434 -6.126 1.00 0.00 C ATOM 146 C GLU B 10 -3.676 -0.306 -5.164 1.00 0.00 C ATOM 147 O GLU B 10 -3.221 0.795 -4.857 1.00 0.00 O ATOM 148 CB GLU B 10 -6.157 -0.609 -5.340 1.00 0.00 C ATOM 149 CG GLU B 10 -7.342 -1.038 -6.196 1.00 0.00 C ATOM 150 CD GLU B 10 -7.446 -0.247 -7.483 1.00 0.00 C ATOM 151 OE1 GLU B 10 -7.717 0.968 -7.419 1.00 0.00 O ATOM 152 OE2 GLU B 10 -7.228 -0.833 -8.563 1.00 0.00 O ATOM 0 H GLU B 10 -5.325 -2.313 -6.924 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.925 0.476 -6.721 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -6.000 -1.350 -4.556 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.400 0.331 -4.845 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -7.251 -2.098 -6.432 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -8.262 -0.917 -5.624 1.00 0.00 H new ATOM 159 N TYR B 11 -3.176 -1.449 -4.714 1.00 0.00 N ATOM 160 CA TYR B 11 -2.050 -1.495 -3.790 1.00 0.00 C ATOM 161 C TYR B 11 -0.792 -0.977 -4.470 1.00 0.00 C ATOM 162 O TYR B 11 -0.165 -0.026 -4.002 1.00 0.00 O ATOM 163 CB TYR B 11 -1.834 -2.934 -3.308 1.00 0.00 C ATOM 164 CG TYR B 11 -0.910 -3.060 -2.118 1.00 0.00 C ATOM 165 CD1 TYR B 11 0.465 -3.177 -2.285 1.00 0.00 C ATOM 166 CD2 TYR B 11 -1.416 -3.067 -0.827 1.00 0.00 C ATOM 167 CE1 TYR B 11 1.307 -3.298 -1.196 1.00 0.00 C ATOM 168 CE2 TYR B 11 -0.580 -3.188 0.265 1.00 0.00 C ATOM 169 CZ TYR B 11 0.777 -3.302 0.076 1.00 0.00 C ATOM 170 OH TYR B 11 1.607 -3.420 1.164 1.00 0.00 O ATOM 0 H TYR B 11 -3.537 -2.366 -4.977 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.269 -0.860 -2.931 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.800 -3.367 -3.050 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.430 -3.524 -4.131 1.00 0.00 H new ATOM 0 HD1 TYR B 11 0.882 -3.173 -3.281 1.00 0.00 H new ATOM 0 HD2 TYR B 11 -2.481 -2.976 -0.673 1.00 0.00 H new ATOM 0 HE1 TYR B 11 2.373 -3.389 -1.341 1.00 0.00 H new ATOM 0 HE2 TYR B 11 -0.990 -3.193 1.264 1.00 0.00 H new ATOM 0 HH TYR B 11 1.073 -3.404 1.986 1.00 0.00 H new ATOM 180 N ILE B 12 -0.454 -1.601 -5.589 1.00 0.00 N ATOM 181 CA ILE B 12 0.724 -1.240 -6.366 1.00 0.00 C ATOM 182 C ILE B 12 0.709 0.240 -6.744 1.00 0.00 C ATOM 183 O ILE B 12 1.708 0.939 -6.578 1.00 0.00 O ATOM 184 CB ILE B 12 0.809 -2.096 -7.649 1.00 0.00 C ATOM 185 CG1 ILE B 12 0.897 -3.580 -7.293 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.003 -1.685 -8.498 1.00 0.00 C ATOM 187 CD1 ILE B 12 0.551 -4.494 -8.448 1.00 0.00 C ATOM 0 H ILE B 12 -0.990 -2.373 -5.985 1.00 0.00 H new ATOM 0 HA ILE B 12 1.598 -1.431 -5.743 1.00 0.00 H new ATOM 0 HB ILE B 12 -0.097 -1.927 -8.231 1.00 0.00 H new ATOM 0 HG12 ILE B 12 1.907 -3.805 -6.951 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.225 -3.787 -6.461 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.041 -2.302 -9.396 1.00 0.00 H new ATOM 0 HG22 ILE B 12 1.904 -0.637 -8.782 1.00 0.00 H new ATOM 0 HG23 ILE B 12 2.921 -1.821 -7.925 1.00 0.00 H new ATOM 0 HD11 ILE B 12 0.633 -5.533 -8.127 1.00 0.00 H new ATOM 0 HD12 ILE B 12 -0.469 -4.295 -8.776 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.239 -4.313 -9.274 1.00 0.00 H new ATOM 199 N ARG B 13 -0.439 0.709 -7.226 1.00 0.00 N ATOM 200 CA ARG B 13 -0.599 2.101 -7.641 1.00 0.00 C ATOM 201 C ARG B 13 -0.309 3.063 -6.494 1.00 0.00 C ATOM 202 O ARG B 13 0.372 4.072 -6.677 1.00 0.00 O ATOM 203 CB ARG B 13 -2.016 2.332 -8.160 1.00 0.00 C ATOM 204 CG ARG B 13 -2.128 3.470 -9.160 1.00 0.00 C ATOM 205 CD ARG B 13 -3.554 3.621 -9.667 1.00 0.00 C ATOM 206 NE ARG B 13 -4.111 2.345 -10.124 1.00 0.00 N ATOM 207 CZ ARG B 13 -5.187 1.761 -9.586 1.00 0.00 C ATOM 208 NH1 ARG B 13 -5.839 2.343 -8.588 1.00 0.00 N ATOM 209 NH2 ARG B 13 -5.614 0.596 -10.054 1.00 0.00 N ATOM 0 H ARG B 13 -1.278 0.141 -7.340 1.00 0.00 H new ATOM 0 HA ARG B 13 0.120 2.296 -8.437 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.375 1.415 -8.627 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.673 2.538 -7.315 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -1.805 4.401 -8.693 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -1.458 3.286 -10.000 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -4.180 4.026 -8.872 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -3.574 4.340 -10.486 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.649 1.873 -10.901 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.520 3.242 -8.226 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.659 1.892 -8.183 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -5.122 0.145 -10.825 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -6.435 0.151 -9.643 1.00 0.00 H new ATOM 223 N THR B 14 -0.826 2.749 -5.316 1.00 0.00 N ATOM 224 CA THR B 14 -0.618 3.593 -4.151 1.00 0.00 C ATOM 225 C THR B 14 0.841 3.547 -3.695 1.00 0.00 C ATOM 226 O THR B 14 1.421 4.573 -3.334 1.00 0.00 O ATOM 227 CB THR B 14 -1.543 3.171 -2.991 1.00 0.00 C ATOM 228 OG1 THR B 14 -2.890 3.046 -3.468 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.500 4.187 -1.858 1.00 0.00 C ATOM 0 H THR B 14 -1.391 1.918 -5.142 1.00 0.00 H new ATOM 0 HA THR B 14 -0.862 4.616 -4.439 1.00 0.00 H new ATOM 0 HB THR B 14 -1.194 2.212 -2.609 1.00 0.00 H new ATOM 0 HG1 THR B 14 -3.079 2.106 -3.671 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.161 3.864 -1.054 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.481 4.267 -1.479 1.00 0.00 H new ATOM 0 HG23 THR B 14 -1.827 5.159 -2.228 1.00 0.00 H new ATOM 237 N VAL B 15 1.438 2.360 -3.744 1.00 0.00 N ATOM 238 CA VAL B 15 2.825 2.184 -3.331 1.00 0.00 C ATOM 239 C VAL B 15 3.777 2.962 -4.236 1.00 0.00 C ATOM 240 O VAL B 15 4.569 3.771 -3.757 1.00 0.00 O ATOM 241 CB VAL B 15 3.229 0.692 -3.315 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.724 0.531 -3.078 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.444 -0.059 -2.251 1.00 0.00 C ATOM 0 H VAL B 15 0.982 1.506 -4.066 1.00 0.00 H new ATOM 0 HA VAL B 15 2.903 2.576 -2.317 1.00 0.00 H new ATOM 0 HB VAL B 15 2.993 0.270 -4.292 1.00 0.00 H new ATOM 0 HG11 VAL B 15 4.979 -0.529 -3.072 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.275 1.032 -3.874 1.00 0.00 H new ATOM 0 HG13 VAL B 15 4.990 0.974 -2.118 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.740 -1.108 -2.253 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.651 0.375 -1.273 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.378 0.017 -2.464 1.00 0.00 H new ATOM 253 N ILE B 16 3.677 2.741 -5.546 1.00 0.00 N ATOM 254 CA ILE B 16 4.553 3.420 -6.499 1.00 0.00 C ATOM 255 C ILE B 16 4.388 4.936 -6.426 1.00 0.00 C ATOM 256 O ILE B 16 5.345 5.680 -6.642 1.00 0.00 O ATOM 257 CB ILE B 16 4.329 2.940 -7.953 1.00 0.00 C ATOM 258 CG1 ILE B 16 2.884 3.186 -8.398 1.00 0.00 C ATOM 259 CG2 ILE B 16 4.688 1.465 -8.081 1.00 0.00 C ATOM 260 CD1 ILE B 16 2.612 2.802 -9.837 1.00 0.00 C ATOM 0 H ILE B 16 3.004 2.102 -5.969 1.00 0.00 H new ATOM 0 HA ILE B 16 5.572 3.159 -6.212 1.00 0.00 H new ATOM 0 HB ILE B 16 4.982 3.517 -8.608 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.213 2.623 -7.749 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.647 4.241 -8.263 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.526 1.139 -9.108 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.735 1.321 -7.815 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.060 0.878 -7.411 1.00 0.00 H new ATOM 0 HD11 ILE B 16 1.568 3.006 -10.077 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.256 3.383 -10.497 1.00 0.00 H new ATOM 0 HD13 ILE B 16 2.816 1.740 -9.975 1.00 0.00 H new ATOM 272 N TYR B 17 3.178 5.388 -6.106 1.00 0.00 N ATOM 273 CA TYR B 17 2.903 6.813 -5.993 1.00 0.00 C ATOM 274 C TYR B 17 3.689 7.407 -4.829 1.00 0.00 C ATOM 275 O TYR B 17 4.420 8.385 -4.995 1.00 0.00 O ATOM 276 CB TYR B 17 1.403 7.053 -5.796 1.00 0.00 C ATOM 277 CG TYR B 17 0.989 8.499 -5.967 1.00 0.00 C ATOM 278 CD1 TYR B 17 0.822 9.047 -7.232 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.764 9.314 -4.864 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.443 10.366 -7.395 1.00 0.00 C ATOM 281 CE2 TYR B 17 0.385 10.634 -5.018 1.00 0.00 C ATOM 282 CZ TYR B 17 0.225 11.154 -6.285 1.00 0.00 C ATOM 283 OH TYR B 17 -0.153 12.468 -6.443 1.00 0.00 O ATOM 0 H TYR B 17 2.375 4.787 -5.921 1.00 0.00 H new ATOM 0 HA TYR B 17 3.214 7.303 -6.915 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.850 6.440 -6.507 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.119 6.719 -4.798 1.00 0.00 H new ATOM 0 HD1 TYR B 17 0.991 8.432 -8.103 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.887 8.909 -3.870 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.318 10.777 -8.386 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.215 11.255 -4.151 1.00 0.00 H new ATOM 0 HH TYR B 17 -0.267 12.884 -5.563 1.00 0.00 H new ATOM 293 N ILE B 18 3.551 6.794 -3.658 1.00 0.00 N ATOM 294 CA ILE B 18 4.251 7.253 -2.465 1.00 0.00 C ATOM 295 C ILE B 18 5.757 7.124 -2.651 1.00 0.00 C ATOM 296 O ILE B 18 6.516 8.041 -2.331 1.00 0.00 O ATOM 297 CB ILE B 18 3.828 6.452 -1.213 1.00 0.00 C ATOM 298 CG1 ILE B 18 2.322 6.579 -0.980 1.00 0.00 C ATOM 299 CG2 ILE B 18 4.597 6.928 0.015 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.796 5.635 0.077 1.00 0.00 C ATOM 0 H ILE B 18 2.959 5.976 -3.510 1.00 0.00 H new ATOM 0 HA ILE B 18 3.983 8.299 -2.316 1.00 0.00 H new ATOM 0 HB ILE B 18 4.066 5.402 -1.382 1.00 0.00 H new ATOM 0 HG12 ILE B 18 2.092 7.604 -0.688 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.800 6.390 -1.918 1.00 0.00 H new ATOM 0 HG21 ILE B 18 4.285 6.352 0.886 1.00 0.00 H new ATOM 0 HG22 ILE B 18 5.666 6.789 -0.148 1.00 0.00 H new ATOM 0 HG23 ILE B 18 4.391 7.985 0.186 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.722 5.779 0.191 1.00 0.00 H new ATOM 0 HD12 ILE B 18 1.995 4.606 -0.223 1.00 0.00 H new ATOM 0 HD13 ILE B 18 2.292 5.839 1.026 1.00 0.00 H new ATOM 312 N CYS B 19 6.177 5.987 -3.194 1.00 0.00 N ATOM 313 CA CYS B 19 7.589 5.718 -3.428 1.00 0.00 C ATOM 314 C CYS B 19 8.204 6.766 -4.348 1.00 0.00 C ATOM 315 O CYS B 19 9.385 7.090 -4.226 1.00 0.00 O ATOM 316 CB CYS B 19 7.778 4.319 -4.015 1.00 0.00 C ATOM 317 SG CYS B 19 7.447 2.962 -2.839 1.00 0.00 S ATOM 0 H CYS B 19 5.554 5.232 -3.482 1.00 0.00 H new ATOM 0 HA CYS B 19 8.103 5.768 -2.468 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.120 4.207 -4.876 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.800 4.226 -4.381 1.00 0.00 H new ATOM 322 N ALA B 20 7.402 7.299 -5.262 1.00 0.00 N ATOM 323 CA ALA B 20 7.874 8.325 -6.177 1.00 0.00 C ATOM 324 C ALA B 20 8.097 9.627 -5.424 1.00 0.00 C ATOM 325 O ALA B 20 9.172 10.221 -5.495 1.00 0.00 O ATOM 326 CB ALA B 20 6.886 8.523 -7.317 1.00 0.00 C ATOM 0 H ALA B 20 6.424 7.037 -5.387 1.00 0.00 H new ATOM 0 HA ALA B 20 8.822 8.003 -6.607 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.258 9.295 -7.991 1.00 0.00 H new ATOM 0 HB2 ALA B 20 6.771 7.588 -7.865 1.00 0.00 H new ATOM 0 HB3 ALA B 20 5.921 8.828 -6.913 1.00 0.00 H new ATOM 332 N SER B 21 7.091 10.048 -4.669 1.00 0.00 N ATOM 333 CA SER B 21 7.181 11.274 -3.888 1.00 0.00 C ATOM 334 C SER B 21 8.274 11.158 -2.822 1.00 0.00 C ATOM 335 O SER B 21 8.719 12.156 -2.263 1.00 0.00 O ATOM 336 CB SER B 21 5.832 11.575 -3.243 1.00 0.00 C ATOM 337 OG SER B 21 4.786 11.476 -4.196 1.00 0.00 O ATOM 0 H SER B 21 6.201 9.557 -4.581 1.00 0.00 H new ATOM 0 HA SER B 21 7.446 12.096 -4.553 1.00 0.00 H new ATOM 0 HB2 SER B 21 5.652 10.878 -2.424 1.00 0.00 H new ATOM 0 HB3 SER B 21 5.845 12.576 -2.813 1.00 0.00 H new ATOM 0 HG SER B 21 3.929 11.671 -3.762 1.00 0.00 H new ATOM 343 N SER B 22 8.710 9.927 -2.560 1.00 0.00 N ATOM 344 CA SER B 22 9.762 9.675 -1.586 1.00 0.00 C ATOM 345 C SER B 22 11.129 10.061 -2.157 1.00 0.00 C ATOM 346 O SER B 22 12.145 9.992 -1.465 1.00 0.00 O ATOM 347 CB SER B 22 9.761 8.203 -1.170 1.00 0.00 C ATOM 348 OG SER B 22 8.529 7.835 -0.576 1.00 0.00 O ATOM 0 H SER B 22 8.347 9.088 -3.012 1.00 0.00 H new ATOM 0 HA SER B 22 9.568 10.289 -0.706 1.00 0.00 H new ATOM 0 HB2 SER B 22 9.948 7.577 -2.042 1.00 0.00 H new ATOM 0 HB3 SER B 22 10.574 8.021 -0.467 1.00 0.00 H new ATOM 0 HG SER B 22 7.789 8.141 -1.141 1.00 0.00 H new ATOM 354 N ARG B 23 11.160 10.411 -3.441 1.00 0.00 N ATOM 355 CA ARG B 23 12.398 10.838 -4.086 1.00 0.00 C ATOM 356 C ARG B 23 12.265 12.283 -4.541 1.00 0.00 C ATOM 357 O ARG B 23 13.216 13.058 -4.468 1.00 0.00 O ATOM 358 CB ARG B 23 12.766 9.960 -5.293 1.00 0.00 C ATOM 359 CG ARG B 23 11.850 8.770 -5.515 1.00 0.00 C ATOM 360 CD ARG B 23 12.450 7.486 -4.959 1.00 0.00 C ATOM 361 NE ARG B 23 12.686 7.565 -3.515 1.00 0.00 N ATOM 362 CZ ARG B 23 12.567 6.533 -2.677 1.00 0.00 C ATOM 363 NH1 ARG B 23 12.223 5.333 -3.132 1.00 0.00 N ATOM 364 NH2 ARG B 23 12.788 6.702 -1.379 1.00 0.00 N ATOM 0 H ARG B 23 10.344 10.407 -4.053 1.00 0.00 H new ATOM 0 HA ARG B 23 13.196 10.739 -3.350 1.00 0.00 H new ATOM 0 HB2 ARG B 23 12.759 10.579 -6.190 1.00 0.00 H new ATOM 0 HB3 ARG B 23 13.786 9.597 -5.164 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.888 8.958 -5.039 1.00 0.00 H new ATOM 0 HG3 ARG B 23 11.660 8.651 -6.582 1.00 0.00 H new ATOM 0 HD2 ARG B 23 11.780 6.653 -5.171 1.00 0.00 H new ATOM 0 HD3 ARG B 23 13.391 7.276 -5.468 1.00 0.00 H new ATOM 0 HE ARG B 23 12.959 8.467 -3.125 1.00 0.00 H new ATOM 0 HH11 ARG B 23 12.048 5.196 -4.127 1.00 0.00 H new ATOM 0 HH12 ARG B 23 12.134 4.549 -2.486 1.00 0.00 H new ATOM 0 HH21 ARG B 23 13.049 7.621 -1.021 1.00 0.00 H new ATOM 0 HH22 ARG B 23 12.697 5.913 -0.739 1.00 0.00 H new ATOM 378 N TRP B 24 11.074 12.638 -5.008 1.00 0.00 N ATOM 379 CA TRP B 24 10.816 13.989 -5.482 1.00 0.00 C ATOM 380 C TRP B 24 10.400 14.886 -4.320 1.00 0.00 C ATOM 381 O TRP B 24 9.225 15.217 -4.165 1.00 0.00 O ATOM 382 CB TRP B 24 9.723 13.999 -6.563 1.00 0.00 C ATOM 383 CG TRP B 24 9.686 12.774 -7.437 1.00 0.00 C ATOM 384 CD1 TRP B 24 8.572 12.073 -7.797 1.00 0.00 C ATOM 385 CD2 TRP B 24 10.795 12.106 -8.060 1.00 0.00 C ATOM 386 NE1 TRP B 24 8.915 11.019 -8.607 1.00 0.00 N ATOM 387 CE2 TRP B 24 10.272 11.016 -8.782 1.00 0.00 C ATOM 388 CE3 TRP B 24 12.176 12.321 -8.080 1.00 0.00 C ATOM 389 CZ2 TRP B 24 11.079 10.147 -9.511 1.00 0.00 C ATOM 390 CZ3 TRP B 24 12.975 11.457 -8.801 1.00 0.00 C ATOM 391 CH2 TRP B 24 12.425 10.382 -9.510 1.00 0.00 C ATOM 0 H TRP B 24 10.273 12.009 -5.068 1.00 0.00 H new ATOM 0 HA TRP B 24 11.738 14.371 -5.921 1.00 0.00 H new ATOM 0 HB2 TRP B 24 8.753 14.111 -6.078 1.00 0.00 H new ATOM 0 HB3 TRP B 24 9.866 14.875 -7.196 1.00 0.00 H new ATOM 0 HD1 TRP B 24 7.565 12.313 -7.489 1.00 0.00 H new ATOM 0 HE1 TRP B 24 8.264 10.347 -9.013 1.00 0.00 H new ATOM 0 HE3 TRP B 24 12.611 13.149 -7.540 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 10.656 9.317 -10.058 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 14.044 11.613 -8.819 1.00 0.00 H new ATOM 0 HH2 TRP B 24 13.077 9.726 -10.067 1.00 0.00 H new HETATM 402 N NH2 B 25 11.364 15.271 -3.499 1.00 0.00 N TER 405 NH2 B 25 HETATM 406 N PCA A 1 -2.497 -12.763 4.804 1.00 0.00 N HETATM 407 CA PCA A 1 -1.356 -13.641 4.580 1.00 0.00 C HETATM 408 CB PCA A 1 -1.881 -14.649 3.564 1.00 0.00 C HETATM 409 CG PCA A 1 -3.323 -14.265 3.279 1.00 0.00 C HETATM 410 CD PCA A 1 -3.601 -13.030 4.115 1.00 0.00 C HETATM 411 OE PCA A 1 -4.660 -12.405 4.131 1.00 0.00 O HETATM 412 C PCA A 1 -0.158 -12.866 4.048 1.00 0.00 C HETATM 413 O PCA A 1 0.847 -12.700 4.735 1.00 0.00 O HETATM 0 H2 PCA A 1 -3.297 -13.320 5.166 1.00 0.00 H new HETATM 0 HA PCA A 1 -0.996 -14.117 5.492 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -1.286 -14.625 2.651 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -1.821 -15.664 3.958 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -3.469 -14.059 2.219 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.002 -15.076 3.543 1.00 0.00 H new ATOM 420 N ASP A 2 -0.287 -12.388 2.824 1.00 0.00 N ATOM 421 CA ASP A 2 0.770 -11.614 2.186 1.00 0.00 C ATOM 422 C ASP A 2 0.588 -10.132 2.511 1.00 0.00 C ATOM 423 O ASP A 2 -0.510 -9.710 2.857 1.00 0.00 O ATOM 424 CB ASP A 2 0.774 -11.872 0.670 1.00 0.00 C ATOM 425 CG ASP A 2 1.215 -10.673 -0.148 1.00 0.00 C ATOM 426 OD1 ASP A 2 2.416 -10.345 -0.143 1.00 0.00 O ATOM 427 OD2 ASP A 2 0.349 -10.048 -0.787 1.00 0.00 O ATOM 0 H ASP A 2 -1.117 -12.522 2.246 1.00 0.00 H new ATOM 0 HA ASP A 2 1.740 -11.926 2.572 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.435 -12.712 0.454 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.228 -12.166 0.357 1.00 0.00 H new ATOM 432 N LEU A 3 1.663 -9.358 2.413 1.00 0.00 N ATOM 433 CA LEU A 3 1.628 -7.927 2.716 1.00 0.00 C ATOM 434 C LEU A 3 0.536 -7.208 1.919 1.00 0.00 C ATOM 435 O LEU A 3 -0.259 -6.451 2.478 1.00 0.00 O ATOM 436 CB LEU A 3 2.997 -7.304 2.424 1.00 0.00 C ATOM 437 CG LEU A 3 3.073 -5.779 2.537 1.00 0.00 C ATOM 438 CD1 LEU A 3 2.859 -5.324 3.973 1.00 0.00 C ATOM 439 CD2 LEU A 3 4.410 -5.278 2.016 1.00 0.00 C ATOM 0 H LEU A 3 2.579 -9.700 2.123 1.00 0.00 H new ATOM 0 HA LEU A 3 1.393 -7.810 3.774 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.726 -7.737 3.109 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.298 -7.590 1.416 1.00 0.00 H new ATOM 0 HG LEU A 3 2.276 -5.354 1.927 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.918 -4.237 4.023 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.877 -5.650 4.315 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.628 -5.759 4.611 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.450 -4.192 2.102 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.217 -5.719 2.601 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.523 -5.563 0.970 1.00 0.00 H new ATOM 451 N GLN A 4 0.484 -7.470 0.622 1.00 0.00 N ATOM 452 CA GLN A 4 -0.505 -6.842 -0.245 1.00 0.00 C ATOM 453 C GLN A 4 -1.864 -7.502 -0.049 1.00 0.00 C ATOM 454 O GLN A 4 -2.894 -6.833 0.033 1.00 0.00 O ATOM 455 CB GLN A 4 -0.078 -6.961 -1.710 1.00 0.00 C ATOM 456 CG GLN A 4 1.423 -6.838 -1.920 1.00 0.00 C ATOM 457 CD GLN A 4 1.907 -7.626 -3.120 1.00 0.00 C ATOM 458 OE1 GLN A 4 1.997 -7.100 -4.229 1.00 0.00 O ATOM 459 NE2 GLN A 4 2.213 -8.897 -2.909 1.00 0.00 N ATOM 0 H GLN A 4 1.115 -8.114 0.145 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.578 -5.786 0.017 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.413 -7.922 -2.100 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -0.582 -6.188 -2.290 1.00 0.00 H new ATOM 0 HG2 GLN A 4 1.684 -5.788 -2.050 1.00 0.00 H new ATOM 0 HG3 GLN A 4 1.941 -7.187 -1.027 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.124 -9.294 -1.974 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.537 -9.479 -3.682 1.00 0.00 H new ATOM 468 N THR A 5 -1.840 -8.821 0.034 1.00 0.00 N ATOM 469 CA THR A 5 -3.038 -9.624 0.215 1.00 0.00 C ATOM 470 C THR A 5 -3.792 -9.257 1.498 1.00 0.00 C ATOM 471 O THR A 5 -4.995 -8.992 1.463 1.00 0.00 O ATOM 472 CB THR A 5 -2.671 -11.122 0.236 1.00 0.00 C ATOM 473 OG1 THR A 5 -1.965 -11.461 -0.965 1.00 0.00 O ATOM 474 CG2 THR A 5 -3.913 -11.993 0.359 1.00 0.00 C ATOM 0 H THR A 5 -0.982 -9.370 -0.023 1.00 0.00 H new ATOM 0 HA THR A 5 -3.699 -9.416 -0.627 1.00 0.00 H new ATOM 0 HB THR A 5 -2.038 -11.305 1.104 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.122 -10.963 -1.000 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.621 -13.043 0.371 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.437 -11.751 1.284 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.572 -11.809 -0.490 1.00 0.00 H new ATOM 482 N LEU A 6 -3.076 -9.203 2.619 1.00 0.00 N ATOM 483 CA LEU A 6 -3.686 -8.889 3.907 1.00 0.00 C ATOM 484 C LEU A 6 -4.236 -7.470 3.933 1.00 0.00 C ATOM 485 O LEU A 6 -5.056 -7.143 4.783 1.00 0.00 O ATOM 486 CB LEU A 6 -2.689 -9.084 5.052 1.00 0.00 C ATOM 487 CG LEU A 6 -3.272 -8.948 6.462 1.00 0.00 C ATOM 488 CD1 LEU A 6 -4.111 -10.165 6.816 1.00 0.00 C ATOM 489 CD2 LEU A 6 -2.159 -8.750 7.480 1.00 0.00 C ATOM 0 H LEU A 6 -2.071 -9.373 2.660 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.517 -9.581 4.045 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.241 -10.073 4.956 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.885 -8.357 4.938 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.919 -8.071 6.483 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.516 -10.048 7.821 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.931 -10.262 6.104 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.489 -11.059 6.777 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.590 -8.655 8.477 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.487 -9.608 7.456 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.601 -7.845 7.238 1.00 0.00 H new ATOM 501 N CYS A 7 -3.793 -6.625 3.007 1.00 0.00 N ATOM 502 CA CYS A 7 -4.292 -5.259 2.952 1.00 0.00 C ATOM 503 C CYS A 7 -5.766 -5.273 2.555 1.00 0.00 C ATOM 504 O CYS A 7 -6.514 -4.352 2.863 1.00 0.00 O ATOM 505 CB CYS A 7 -3.479 -4.397 1.981 1.00 0.00 C ATOM 506 SG CYS A 7 -4.041 -2.661 1.892 1.00 0.00 S ATOM 0 H CYS A 7 -3.100 -6.859 2.296 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.186 -4.814 3.941 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.432 -4.415 2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.532 -4.838 0.986 1.00 0.00 H new ATOM 511 N CYS A 8 -6.178 -6.336 1.877 1.00 0.00 N ATOM 512 CA CYS A 8 -7.566 -6.487 1.472 1.00 0.00 C ATOM 513 C CYS A 8 -8.342 -7.197 2.576 1.00 0.00 C ATOM 514 O CYS A 8 -9.480 -6.838 2.889 1.00 0.00 O ATOM 515 CB CYS A 8 -7.664 -7.277 0.166 1.00 0.00 C ATOM 516 SG CYS A 8 -6.849 -6.479 -1.250 1.00 0.00 S ATOM 0 H CYS A 8 -5.570 -7.105 1.597 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.995 -5.499 1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.223 -8.263 0.317 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.716 -7.431 -0.074 1.00 0.00 H new ATOM 521 N THR A 9 -7.705 -8.202 3.169 1.00 0.00 N ATOM 522 CA THR A 9 -8.301 -8.977 4.245 1.00 0.00 C ATOM 523 C THR A 9 -8.494 -8.122 5.495 1.00 0.00 C ATOM 524 O THR A 9 -9.622 -7.889 5.938 1.00 0.00 O ATOM 525 CB THR A 9 -7.404 -10.177 4.595 1.00 0.00 C ATOM 526 OG1 THR A 9 -6.492 -10.424 3.516 1.00 0.00 O ATOM 527 CG2 THR A 9 -8.230 -11.424 4.859 1.00 0.00 C ATOM 0 H THR A 9 -6.763 -8.499 2.916 1.00 0.00 H new ATOM 0 HA THR A 9 -9.274 -9.329 3.901 1.00 0.00 H new ATOM 0 HB THR A 9 -6.851 -9.937 5.503 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.935 -11.201 3.730 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.567 -12.254 5.104 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.907 -11.242 5.694 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.809 -11.672 3.969 1.00 0.00 H new ATOM 535 N ASP A 10 -7.385 -7.644 6.042 1.00 0.00 N ATOM 536 CA ASP A 10 -7.406 -6.820 7.243 1.00 0.00 C ATOM 537 C ASP A 10 -7.259 -5.351 6.880 1.00 0.00 C ATOM 538 O ASP A 10 -8.118 -4.528 7.188 1.00 0.00 O ATOM 539 CB ASP A 10 -6.269 -7.226 8.182 1.00 0.00 C ATOM 540 CG ASP A 10 -6.367 -6.534 9.527 1.00 0.00 C ATOM 541 OD1 ASP A 10 -7.222 -6.929 10.345 1.00 0.00 O ATOM 542 OD2 ASP A 10 -5.591 -5.587 9.769 1.00 0.00 O ATOM 0 H ASP A 10 -6.451 -7.815 5.669 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.361 -6.971 7.745 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.288 -8.306 8.328 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.313 -6.984 7.719 1.00 0.00 H new ATOM 547 N GLY A 11 -6.167 -5.034 6.210 1.00 0.00 N ATOM 548 CA GLY A 11 -5.906 -3.673 5.810 1.00 0.00 C ATOM 549 C GLY A 11 -4.437 -3.337 5.913 1.00 0.00 C ATOM 550 O GLY A 11 -3.674 -4.065 6.545 1.00 0.00 O ATOM 0 H GLY A 11 -5.449 -5.704 5.933 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.243 -3.523 4.784 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.481 -2.992 6.437 1.00 0.00 H new ATOM 554 N CYS A 12 -4.034 -2.258 5.271 1.00 0.00 N ATOM 555 CA CYS A 12 -2.649 -1.825 5.309 1.00 0.00 C ATOM 556 C CYS A 12 -2.596 -0.309 5.430 1.00 0.00 C ATOM 557 O CYS A 12 -3.532 0.384 5.022 1.00 0.00 O ATOM 558 CB CYS A 12 -1.898 -2.307 4.061 1.00 0.00 C ATOM 559 SG CYS A 12 -2.449 -1.546 2.494 1.00 0.00 S ATOM 0 H CYS A 12 -4.648 -1.663 4.715 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.158 -2.264 6.178 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.835 -2.105 4.193 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.009 -3.388 3.982 1.00 0.00 H new ATOM 564 N SER A 13 -1.531 0.210 6.014 1.00 0.00 N ATOM 565 CA SER A 13 -1.395 1.642 6.185 1.00 0.00 C ATOM 566 C SER A 13 -0.243 2.194 5.350 1.00 0.00 C ATOM 567 O SER A 13 0.515 1.444 4.726 1.00 0.00 O ATOM 568 CB SER A 13 -1.197 1.975 7.664 1.00 0.00 C ATOM 569 OG SER A 13 -2.418 1.863 8.376 1.00 0.00 O ATOM 0 H SER A 13 -0.751 -0.338 6.376 1.00 0.00 H new ATOM 0 HA SER A 13 -2.312 2.116 5.835 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.456 1.302 8.096 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.805 2.987 7.764 1.00 0.00 H new ATOM 0 HG SER A 13 -2.760 0.948 8.297 1.00 0.00 H new ATOM 575 N MET A 14 -0.122 3.517 5.342 1.00 0.00 N ATOM 576 CA MET A 14 0.925 4.193 4.586 1.00 0.00 C ATOM 577 C MET A 14 2.299 3.755 5.058 1.00 0.00 C ATOM 578 O MET A 14 3.244 3.691 4.277 1.00 0.00 O ATOM 579 CB MET A 14 0.792 5.706 4.741 1.00 0.00 C ATOM 580 CG MET A 14 1.383 6.493 3.582 1.00 0.00 C ATOM 581 SD MET A 14 1.360 8.273 3.865 1.00 0.00 S ATOM 582 CE MET A 14 2.675 8.446 5.070 1.00 0.00 C ATOM 0 H MET A 14 -0.741 4.146 5.854 1.00 0.00 H new ATOM 0 HA MET A 14 0.812 3.924 3.536 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.263 5.961 4.841 1.00 0.00 H new ATOM 0 HB3 MET A 14 1.283 6.012 5.665 1.00 0.00 H new ATOM 0 HG2 MET A 14 2.410 6.169 3.415 1.00 0.00 H new ATOM 0 HG3 MET A 14 0.826 6.267 2.673 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.938 9.499 5.172 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.339 8.061 6.033 1.00 0.00 H new ATOM 0 HE3 MET A 14 3.548 7.884 4.739 1.00 0.00 H new ATOM 592 N THR A 15 2.386 3.457 6.340 1.00 0.00 N ATOM 593 CA THR A 15 3.626 3.011 6.958 1.00 0.00 C ATOM 594 C THR A 15 4.152 1.752 6.278 1.00 0.00 C ATOM 595 O THR A 15 5.320 1.680 5.887 1.00 0.00 O ATOM 596 CB THR A 15 3.398 2.725 8.450 1.00 0.00 C ATOM 597 OG1 THR A 15 1.994 2.538 8.686 1.00 0.00 O ATOM 598 CG2 THR A 15 3.917 3.868 9.309 1.00 0.00 C ATOM 0 H THR A 15 1.599 3.517 6.986 1.00 0.00 H new ATOM 0 HA THR A 15 4.364 3.805 6.845 1.00 0.00 H new ATOM 0 HB THR A 15 3.944 1.822 8.721 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.844 2.353 9.637 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.743 3.641 10.361 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.986 3.996 9.137 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.394 4.788 9.046 1.00 0.00 H new ATOM 606 N ASP A 16 3.265 0.777 6.120 1.00 0.00 N ATOM 607 CA ASP A 16 3.598 -0.493 5.489 1.00 0.00 C ATOM 608 C ASP A 16 4.053 -0.265 4.057 1.00 0.00 C ATOM 609 O ASP A 16 4.981 -0.913 3.573 1.00 0.00 O ATOM 610 CB ASP A 16 2.383 -1.426 5.506 1.00 0.00 C ATOM 611 CG ASP A 16 1.639 -1.394 6.828 1.00 0.00 C ATOM 612 OD1 ASP A 16 0.973 -0.369 7.112 1.00 0.00 O ATOM 613 OD2 ASP A 16 1.720 -2.379 7.581 1.00 0.00 O ATOM 0 H ASP A 16 2.294 0.845 6.426 1.00 0.00 H new ATOM 0 HA ASP A 16 4.410 -0.957 6.049 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.702 -1.143 4.703 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.710 -2.446 5.302 1.00 0.00 H new ATOM 618 N LEU A 17 3.397 0.670 3.381 1.00 0.00 N ATOM 619 CA LEU A 17 3.742 0.992 2.001 1.00 0.00 C ATOM 620 C LEU A 17 5.087 1.709 1.936 1.00 0.00 C ATOM 621 O LEU A 17 5.908 1.430 1.065 1.00 0.00 O ATOM 622 CB LEU A 17 2.670 1.874 1.359 1.00 0.00 C ATOM 623 CG LEU A 17 1.227 1.549 1.739 1.00 0.00 C ATOM 624 CD1 LEU A 17 0.280 2.493 1.029 1.00 0.00 C ATOM 625 CD2 LEU A 17 0.884 0.108 1.405 1.00 0.00 C ATOM 0 H LEU A 17 2.626 1.217 3.764 1.00 0.00 H new ATOM 0 HA LEU A 17 3.805 0.053 1.451 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.872 2.911 1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.766 1.800 0.276 1.00 0.00 H new ATOM 0 HG LEU A 17 1.120 1.678 2.816 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.747 2.254 1.306 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.505 3.520 1.319 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.400 2.386 -0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.149 -0.095 1.686 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.007 -0.057 0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.547 -0.560 1.954 1.00 0.00 H new ATOM 637 N SER A 18 5.309 2.623 2.878 1.00 0.00 N ATOM 638 CA SER A 18 6.550 3.389 2.936 1.00 0.00 C ATOM 639 C SER A 18 7.744 2.465 3.154 1.00 0.00 C ATOM 640 O SER A 18 8.872 2.798 2.792 1.00 0.00 O ATOM 641 CB SER A 18 6.482 4.434 4.053 1.00 0.00 C ATOM 642 OG SER A 18 5.359 5.284 3.888 1.00 0.00 O ATOM 0 H SER A 18 4.641 2.851 3.615 1.00 0.00 H new ATOM 0 HA SER A 18 6.678 3.902 1.983 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.425 3.934 5.020 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.395 5.029 4.055 1.00 0.00 H new ATOM 0 HG SER A 18 4.579 4.885 4.327 1.00 0.00 H new ATOM 648 N ALA A 19 7.486 1.300 3.743 1.00 0.00 N ATOM 649 CA ALA A 19 8.533 0.319 3.983 1.00 0.00 C ATOM 650 C ALA A 19 9.077 -0.204 2.658 1.00 0.00 C ATOM 651 O ALA A 19 10.232 -0.613 2.567 1.00 0.00 O ATOM 652 CB ALA A 19 8.008 -0.827 4.835 1.00 0.00 C ATOM 0 H ALA A 19 6.560 1.015 4.062 1.00 0.00 H new ATOM 0 HA ALA A 19 9.345 0.803 4.526 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.806 -1.550 5.003 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.662 -0.439 5.793 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.180 -1.314 4.320 1.00 0.00 H new ATOM 658 N LEU A 20 8.236 -0.168 1.626 1.00 0.00 N ATOM 659 CA LEU A 20 8.633 -0.623 0.299 1.00 0.00 C ATOM 660 C LEU A 20 9.261 0.531 -0.473 1.00 0.00 C ATOM 661 O LEU A 20 9.893 0.341 -1.511 1.00 0.00 O ATOM 662 CB LEU A 20 7.419 -1.159 -0.466 1.00 0.00 C ATOM 663 CG LEU A 20 6.541 -2.145 0.307 1.00 0.00 C ATOM 664 CD1 LEU A 20 5.274 -2.453 -0.474 1.00 0.00 C ATOM 665 CD2 LEU A 20 7.308 -3.424 0.606 1.00 0.00 C ATOM 0 H LEU A 20 7.276 0.172 1.685 1.00 0.00 H new ATOM 0 HA LEU A 20 9.362 -1.426 0.406 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.803 -0.314 -0.774 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.770 -1.647 -1.376 1.00 0.00 H new ATOM 0 HG LEU A 20 6.259 -1.685 1.254 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.661 -3.156 0.090 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.714 -1.532 -0.637 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.537 -2.892 -1.436 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.667 -4.113 1.156 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.620 -3.888 -0.330 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.187 -3.189 1.206 1.00 0.00 H new ATOM 677 N CYS A 21 9.083 1.728 0.060 1.00 0.00 N ATOM 678 CA CYS A 21 9.604 2.937 -0.554 1.00 0.00 C ATOM 679 C CYS A 21 10.998 3.265 -0.027 1.00 0.00 C ATOM 680 O CYS A 21 11.759 4.005 -0.659 1.00 0.00 O ATOM 681 CB CYS A 21 8.644 4.097 -0.288 1.00 0.00 C ATOM 682 SG CYS A 21 7.018 3.898 -1.086 1.00 0.00 S ATOM 0 H CYS A 21 8.574 1.889 0.929 1.00 0.00 H new ATOM 0 HA CYS A 21 9.687 2.776 -1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.501 4.200 0.788 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.100 5.023 -0.639 1.00 0.00 H new HETATM 687 N NH2 A 22 11.336 2.716 1.132 1.00 0.00 N TER 690 NH2 A 22