USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 327 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 ASN : amide:sc= 0.121 K(o=-0.094,f=-5.3!) USER MOD Set 1.2: A 30 MET CE :methyl -116:sc= -0.215 (180deg=0) USER MOD Single : A 1 LEU N :NH3+ 171:sc= 0 (180deg=-0.101) USER MOD Single : A 4 LYS NZ :NH3+ 164:sc= -0.0197 (180deg=-0.269) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -153:sc= -2.26! (180deg=-3.69!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 100:sc= 0.321 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0309 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.017 USER MOD Single : A 20 GLN : amide:sc= -0.742 K(o=-0.74,f=-2.3!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 31:sc= -2.95! USER MOD Single : A 26 HIS : no HD1:sc= -0.0302 X(o=-0.03,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc=0.000522 USER MOD Single : A 39 LYS NZ :NH3+ 167:sc= -0.0148 (180deg=-0.175) USER MOD Single : A 41 LYS NZ :NH3+ 168:sc= -0.0473 (180deg=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.606 2.006 8.584 1.00 0.00 N ATOM 2 CA LEU A 1 4.102 1.590 7.255 1.00 0.00 C ATOM 3 C LEU A 1 3.359 2.738 6.569 1.00 0.00 C ATOM 4 O LEU A 1 2.338 2.532 5.909 1.00 0.00 O ATOM 5 CB LEU A 1 3.182 0.376 7.452 1.00 0.00 C ATOM 6 CG LEU A 1 2.750 -0.347 6.171 1.00 0.00 C ATOM 7 CD1 LEU A 1 3.962 -0.814 5.378 1.00 0.00 C ATOM 8 CD2 LEU A 1 1.847 -1.526 6.506 1.00 0.00 C ATOM 0 H1 LEU A 1 4.970 1.175 9.093 1.00 0.00 H new ATOM 0 H2 LEU A 1 5.370 2.701 8.463 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.832 2.434 9.130 1.00 0.00 H new ATOM 0 HA LEU A 1 4.936 1.320 6.608 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.690 -0.340 8.098 1.00 0.00 H new ATOM 0 HB3 LEU A 1 2.287 0.704 7.981 1.00 0.00 H new ATOM 0 HG LEU A 1 2.190 0.356 5.554 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.631 -1.324 4.474 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.573 0.047 5.106 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.552 -1.500 5.986 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.549 -2.029 5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.385 -2.227 7.144 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.959 -1.168 7.028 1.00 0.00 H new ATOM 22 N VAL A 2 3.887 3.951 6.716 1.00 0.00 N ATOM 23 CA VAL A 2 3.291 5.127 6.103 1.00 0.00 C ATOM 24 C VAL A 2 3.889 5.366 4.721 1.00 0.00 C ATOM 25 O VAL A 2 5.099 5.238 4.527 1.00 0.00 O ATOM 26 CB VAL A 2 3.488 6.388 6.966 1.00 0.00 C ATOM 27 CG1 VAL A 2 2.849 7.597 6.300 1.00 0.00 C ATOM 28 CG2 VAL A 2 2.918 6.179 8.362 1.00 0.00 C ATOM 0 H VAL A 2 4.730 4.142 7.257 1.00 0.00 H new ATOM 0 HA VAL A 2 2.221 4.936 6.016 1.00 0.00 H new ATOM 0 HB VAL A 2 4.558 6.575 7.060 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.999 8.478 6.924 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.309 7.761 5.325 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.781 7.420 6.172 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.068 7.081 8.955 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.852 5.964 8.291 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.426 5.342 8.841 1.00 0.00 H new ATOM 38 N LEU A 3 3.036 5.694 3.768 1.00 0.00 N ATOM 39 CA LEU A 3 3.451 5.935 2.400 1.00 0.00 C ATOM 40 C LEU A 3 3.182 7.371 1.983 1.00 0.00 C ATOM 41 O LEU A 3 2.049 7.855 2.083 1.00 0.00 O ATOM 42 CB LEU A 3 2.679 5.010 1.465 1.00 0.00 C ATOM 43 CG LEU A 3 3.204 3.582 1.319 1.00 0.00 C ATOM 44 CD1 LEU A 3 3.528 2.965 2.671 1.00 0.00 C ATOM 45 CD2 LEU A 3 2.172 2.742 0.591 1.00 0.00 C ATOM 0 H LEU A 3 2.033 5.801 3.922 1.00 0.00 H new ATOM 0 HA LEU A 3 4.522 5.744 2.338 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.648 4.959 1.814 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.659 5.467 0.476 1.00 0.00 H new ATOM 0 HG LEU A 3 4.129 3.611 0.743 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.899 1.950 2.528 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.291 3.563 3.170 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.627 2.940 3.285 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.542 1.722 0.485 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.243 2.733 1.161 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.988 3.166 -0.396 1.00 0.00 H new ATOM 57 N LYS A 4 4.204 8.024 1.460 1.00 0.00 N ATOM 58 CA LYS A 4 4.062 9.382 0.964 1.00 0.00 C ATOM 59 C LYS A 4 3.051 9.364 -0.162 1.00 0.00 C ATOM 60 O LYS A 4 2.370 10.352 -0.452 1.00 0.00 O ATOM 61 CB LYS A 4 5.401 9.913 0.450 1.00 0.00 C ATOM 62 CG LYS A 4 6.365 10.323 1.550 1.00 0.00 C ATOM 63 CD LYS A 4 6.756 9.143 2.424 1.00 0.00 C ATOM 64 CE LYS A 4 7.609 8.135 1.669 1.00 0.00 C ATOM 65 NZ LYS A 4 8.905 8.716 1.241 1.00 0.00 N ATOM 0 H LYS A 4 5.143 7.636 1.367 1.00 0.00 H new ATOM 0 HA LYS A 4 3.729 10.036 1.770 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.872 9.147 -0.165 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.216 10.771 -0.196 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.260 10.759 1.106 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.906 11.096 2.166 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.304 9.502 3.295 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.856 8.652 2.794 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.792 7.267 2.303 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.063 7.781 0.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.559 7.951 0.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.753 9.338 0.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.313 9.267 2.023 1.00 0.00 H new ATOM 79 N TYR A 5 2.977 8.206 -0.787 1.00 0.00 N ATOM 80 CA TYR A 5 2.081 7.962 -1.895 1.00 0.00 C ATOM 81 C TYR A 5 2.062 6.480 -2.202 1.00 0.00 C ATOM 82 O TYR A 5 3.063 5.787 -2.013 1.00 0.00 O ATOM 83 CB TYR A 5 2.526 8.745 -3.125 1.00 0.00 C ATOM 84 CG TYR A 5 3.893 8.339 -3.630 1.00 0.00 C ATOM 85 CD1 TYR A 5 4.043 7.238 -4.464 1.00 0.00 C ATOM 86 CD2 TYR A 5 5.028 9.060 -3.283 1.00 0.00 C ATOM 87 CE1 TYR A 5 5.285 6.865 -4.934 1.00 0.00 C ATOM 88 CE2 TYR A 5 6.275 8.693 -3.753 1.00 0.00 C ATOM 89 CZ TYR A 5 6.397 7.595 -4.577 1.00 0.00 C ATOM 90 OH TYR A 5 7.638 7.228 -5.048 1.00 0.00 O ATOM 0 H TYR A 5 3.546 7.398 -0.535 1.00 0.00 H new ATOM 0 HA TYR A 5 1.078 8.293 -1.624 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.795 8.603 -3.921 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.535 9.809 -2.886 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.173 6.665 -4.749 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.935 9.920 -2.636 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.385 6.005 -5.579 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.149 9.264 -3.476 1.00 0.00 H new ATOM 0 HH TYR A 5 8.315 7.847 -4.703 1.00 0.00 H new ATOM 100 N CYS A 6 0.924 6.003 -2.652 1.00 0.00 N ATOM 101 CA CYS A 6 0.764 4.601 -2.974 1.00 0.00 C ATOM 102 C CYS A 6 1.505 4.288 -4.266 1.00 0.00 C ATOM 103 O CYS A 6 1.149 4.800 -5.332 1.00 0.00 O ATOM 104 CB CYS A 6 -0.723 4.272 -3.104 1.00 0.00 C ATOM 105 SG CYS A 6 -1.103 2.496 -3.243 1.00 0.00 S ATOM 0 H CYS A 6 0.089 6.569 -2.805 1.00 0.00 H new ATOM 0 HA CYS A 6 1.184 3.988 -2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.247 4.675 -2.237 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.119 4.784 -3.981 1.00 0.00 H new ATOM 110 N PRO A 7 2.555 3.453 -4.198 1.00 0.00 N ATOM 111 CA PRO A 7 3.345 3.093 -5.373 1.00 0.00 C ATOM 112 C PRO A 7 2.455 2.732 -6.551 1.00 0.00 C ATOM 113 O PRO A 7 1.440 2.056 -6.388 1.00 0.00 O ATOM 114 CB PRO A 7 4.146 1.885 -4.896 1.00 0.00 C ATOM 115 CG PRO A 7 4.318 2.114 -3.436 1.00 0.00 C ATOM 116 CD PRO A 7 3.062 2.802 -2.974 1.00 0.00 C ATOM 0 HA PRO A 7 3.973 3.910 -5.730 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.616 0.953 -5.093 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.108 1.819 -5.405 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.464 1.172 -2.908 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.196 2.730 -3.238 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.341 2.092 -2.569 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.268 3.529 -2.189 1.00 0.00 H new ATOM 124 N LYS A 8 2.831 3.201 -7.729 1.00 0.00 N ATOM 125 CA LYS A 8 2.067 2.955 -8.946 1.00 0.00 C ATOM 126 C LYS A 8 1.579 1.511 -9.009 1.00 0.00 C ATOM 127 O LYS A 8 0.463 1.239 -9.458 1.00 0.00 O ATOM 128 CB LYS A 8 2.934 3.267 -10.167 1.00 0.00 C ATOM 129 CG LYS A 8 2.182 3.204 -11.487 1.00 0.00 C ATOM 130 CD LYS A 8 3.089 3.522 -12.670 1.00 0.00 C ATOM 131 CE LYS A 8 3.936 2.324 -13.084 1.00 0.00 C ATOM 132 NZ LYS A 8 4.858 1.871 -12.008 1.00 0.00 N ATOM 0 H LYS A 8 3.671 3.761 -7.871 1.00 0.00 H new ATOM 0 HA LYS A 8 1.193 3.606 -8.941 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.363 4.262 -10.051 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.766 2.563 -10.200 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.753 2.210 -11.614 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.351 3.909 -11.466 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.481 3.845 -13.515 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.743 4.355 -12.411 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.280 1.500 -13.365 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.517 2.584 -13.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.687 1.408 -12.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.169 2.691 -11.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.364 1.197 -11.389 1.00 0.00 H new ATOM 146 N ILE A 9 2.421 0.593 -8.566 1.00 0.00 N ATOM 147 CA ILE A 9 2.088 -0.826 -8.576 1.00 0.00 C ATOM 148 C ILE A 9 0.918 -1.134 -7.644 1.00 0.00 C ATOM 149 O ILE A 9 0.072 -1.977 -7.950 1.00 0.00 O ATOM 150 CB ILE A 9 3.304 -1.692 -8.172 1.00 0.00 C ATOM 151 CG1 ILE A 9 2.954 -3.183 -8.243 1.00 0.00 C ATOM 152 CG2 ILE A 9 3.784 -1.319 -6.774 1.00 0.00 C ATOM 153 CD1 ILE A 9 4.108 -4.096 -7.887 1.00 0.00 C ATOM 0 H ILE A 9 3.346 0.804 -8.192 1.00 0.00 H new ATOM 0 HA ILE A 9 1.799 -1.072 -9.598 1.00 0.00 H new ATOM 0 HB ILE A 9 4.113 -1.498 -8.877 1.00 0.00 H new ATOM 0 HG12 ILE A 9 2.122 -3.384 -7.569 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.612 -3.420 -9.251 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.640 -1.938 -6.506 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.076 -0.269 -6.758 1.00 0.00 H new ATOM 0 HG23 ILE A 9 2.979 -1.483 -6.057 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.786 -5.135 -7.959 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.934 -3.924 -8.576 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.436 -3.888 -6.868 1.00 0.00 H new ATOM 165 N GLY A 10 0.882 -0.461 -6.506 1.00 0.00 N ATOM 166 CA GLY A 10 -0.175 -0.691 -5.539 1.00 0.00 C ATOM 167 C GLY A 10 -1.541 -0.229 -6.012 1.00 0.00 C ATOM 168 O GLY A 10 -1.728 0.106 -7.186 1.00 0.00 O ATOM 0 H GLY A 10 1.567 0.243 -6.232 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.220 -1.755 -5.309 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.073 -0.174 -4.612 1.00 0.00 H new ATOM 172 N TYR A 11 -2.490 -0.203 -5.087 1.00 0.00 N ATOM 173 CA TYR A 11 -3.856 0.221 -5.369 1.00 0.00 C ATOM 174 C TYR A 11 -4.483 0.785 -4.100 1.00 0.00 C ATOM 175 O TYR A 11 -4.273 0.245 -3.020 1.00 0.00 O ATOM 176 CB TYR A 11 -4.721 -0.956 -5.842 1.00 0.00 C ATOM 177 CG TYR A 11 -4.159 -1.766 -6.992 1.00 0.00 C ATOM 178 CD1 TYR A 11 -3.101 -2.646 -6.800 1.00 0.00 C ATOM 179 CD2 TYR A 11 -4.718 -1.680 -8.261 1.00 0.00 C ATOM 180 CE1 TYR A 11 -2.611 -3.410 -7.843 1.00 0.00 C ATOM 181 CE2 TYR A 11 -4.238 -2.444 -9.306 1.00 0.00 C ATOM 182 CZ TYR A 11 -3.185 -3.306 -9.093 1.00 0.00 C ATOM 183 OH TYR A 11 -2.710 -4.078 -10.133 1.00 0.00 O ATOM 0 H TYR A 11 -2.335 -0.476 -4.117 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.814 0.974 -6.156 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.885 -1.625 -4.997 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.697 -0.570 -6.137 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.654 -2.735 -5.821 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.542 -1.004 -8.433 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.783 -4.084 -7.680 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.686 -2.366 -10.286 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.224 -3.885 -10.945 1.00 0.00 H new ATOM 193 N CYS A 12 -5.269 1.843 -4.221 1.00 0.00 N ATOM 194 CA CYS A 12 -5.927 2.419 -3.054 1.00 0.00 C ATOM 195 C CYS A 12 -7.330 1.833 -2.942 1.00 0.00 C ATOM 196 O CYS A 12 -8.172 2.057 -3.818 1.00 0.00 O ATOM 197 CB CYS A 12 -6.011 3.945 -3.157 1.00 0.00 C ATOM 198 SG CYS A 12 -4.429 4.785 -3.506 1.00 0.00 S ATOM 0 H CYS A 12 -5.467 2.317 -5.102 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.342 2.177 -2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.722 4.202 -3.942 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.413 4.335 -2.222 1.00 0.00 H new ATOM 203 N SER A 13 -7.579 1.066 -1.887 1.00 0.00 N ATOM 204 CA SER A 13 -8.878 0.438 -1.700 1.00 0.00 C ATOM 205 C SER A 13 -9.195 0.205 -0.224 1.00 0.00 C ATOM 206 O SER A 13 -8.300 0.168 0.622 1.00 0.00 O ATOM 207 CB SER A 13 -8.932 -0.876 -2.482 1.00 0.00 C ATOM 208 OG SER A 13 -7.705 -1.580 -2.380 1.00 0.00 O ATOM 0 H SER A 13 -6.901 0.866 -1.152 1.00 0.00 H new ATOM 0 HA SER A 13 -9.640 1.117 -2.083 1.00 0.00 H new ATOM 0 HB2 SER A 13 -9.744 -1.496 -2.102 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.151 -0.671 -3.530 1.00 0.00 H new ATOM 0 HG SER A 13 -7.787 -2.284 -1.704 1.00 0.00 H new ATOM 214 N ASN A 14 -10.484 0.081 0.062 1.00 0.00 N ATOM 215 CA ASN A 14 -10.986 -0.118 1.422 1.00 0.00 C ATOM 216 C ASN A 14 -10.361 -1.335 2.091 1.00 0.00 C ATOM 217 O ASN A 14 -10.031 -1.299 3.275 1.00 0.00 O ATOM 218 CB ASN A 14 -12.508 -0.288 1.398 1.00 0.00 C ATOM 219 CG ASN A 14 -13.195 0.705 0.481 1.00 0.00 C ATOM 220 OD1 ASN A 14 -12.908 0.757 -0.715 1.00 0.00 O ATOM 221 ND2 ASN A 14 -14.104 1.495 1.027 1.00 0.00 N ATOM 0 H ASN A 14 -11.218 0.115 -0.645 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.712 0.765 1.999 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -12.751 -1.301 1.077 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -12.898 -0.172 2.409 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -14.596 2.179 0.453 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -14.313 1.420 2.023 1.00 0.00 H new ATOM 228 N THR A 15 -10.224 -2.416 1.341 1.00 0.00 N ATOM 229 CA THR A 15 -9.664 -3.647 1.875 1.00 0.00 C ATOM 230 C THR A 15 -8.983 -4.450 0.773 1.00 0.00 C ATOM 231 O THR A 15 -9.265 -4.245 -0.410 1.00 0.00 O ATOM 232 CB THR A 15 -10.760 -4.496 2.552 1.00 0.00 C ATOM 233 OG1 THR A 15 -11.873 -4.662 1.660 1.00 0.00 O ATOM 234 CG2 THR A 15 -11.243 -3.844 3.839 1.00 0.00 C ATOM 0 H THR A 15 -10.493 -2.466 0.359 1.00 0.00 H new ATOM 0 HA THR A 15 -8.918 -3.382 2.624 1.00 0.00 H new ATOM 0 HB THR A 15 -10.330 -5.468 2.793 1.00 0.00 H new ATOM 0 HG1 THR A 15 -12.564 -5.203 2.096 1.00 0.00 H new ATOM 0 HG21 THR A 15 -12.015 -4.465 4.294 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.407 -3.740 4.530 1.00 0.00 H new ATOM 0 HG23 THR A 15 -11.654 -2.859 3.616 1.00 0.00 H new ATOM 242 N CYS A 16 -8.068 -5.335 1.153 1.00 0.00 N ATOM 243 CA CYS A 16 -7.332 -6.125 0.175 1.00 0.00 C ATOM 244 C CYS A 16 -6.838 -7.443 0.752 1.00 0.00 C ATOM 245 O CYS A 16 -6.666 -7.582 1.963 1.00 0.00 O ATOM 246 CB CYS A 16 -6.154 -5.303 -0.334 1.00 0.00 C ATOM 247 SG CYS A 16 -6.664 -3.814 -1.238 1.00 0.00 S ATOM 0 H CYS A 16 -7.820 -5.522 2.125 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.009 -6.371 -0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.529 -5.012 0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.540 -5.924 -0.986 1.00 0.00 H new ATOM 252 N SER A 17 -6.612 -8.408 -0.128 1.00 0.00 N ATOM 253 CA SER A 17 -6.132 -9.720 0.265 1.00 0.00 C ATOM 254 C SER A 17 -4.899 -9.585 1.159 1.00 0.00 C ATOM 255 O SER A 17 -4.042 -8.739 0.910 1.00 0.00 O ATOM 256 CB SER A 17 -5.798 -10.530 -0.988 1.00 0.00 C ATOM 257 OG SER A 17 -6.833 -10.412 -1.956 1.00 0.00 O ATOM 0 H SER A 17 -6.757 -8.301 -1.132 1.00 0.00 H new ATOM 0 HA SER A 17 -6.908 -10.237 0.830 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.856 -10.181 -1.412 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.660 -11.578 -0.723 1.00 0.00 H new ATOM 0 HG SER A 17 -6.599 -10.936 -2.750 1.00 0.00 H new ATOM 263 N LYS A 18 -4.825 -10.405 2.201 1.00 0.00 N ATOM 264 CA LYS A 18 -3.707 -10.366 3.139 1.00 0.00 C ATOM 265 C LYS A 18 -2.386 -10.321 2.380 1.00 0.00 C ATOM 266 O LYS A 18 -1.486 -9.552 2.716 1.00 0.00 O ATOM 267 CB LYS A 18 -3.754 -11.591 4.060 1.00 0.00 C ATOM 268 CG LYS A 18 -2.931 -11.464 5.341 1.00 0.00 C ATOM 269 CD LYS A 18 -1.439 -11.345 5.064 1.00 0.00 C ATOM 270 CE LYS A 18 -0.624 -11.492 6.340 1.00 0.00 C ATOM 271 NZ LYS A 18 0.835 -11.352 6.092 1.00 0.00 N ATOM 0 H LYS A 18 -5.530 -11.109 2.419 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.786 -9.466 3.749 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.792 -11.785 4.330 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.402 -12.460 3.504 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.265 -10.589 5.899 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.112 -12.333 5.973 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.138 -12.110 4.348 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.228 -10.379 4.605 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.942 -10.739 7.061 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.823 -12.466 6.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.351 -11.459 6.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.146 -12.086 5.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.030 -10.413 5.690 1.00 0.00 H new ATOM 285 N THR A 19 -2.287 -11.137 1.343 1.00 0.00 N ATOM 286 CA THR A 19 -1.088 -11.184 0.525 1.00 0.00 C ATOM 287 C THR A 19 -0.636 -9.771 0.173 1.00 0.00 C ATOM 288 O THR A 19 0.556 -9.460 0.202 1.00 0.00 O ATOM 289 CB THR A 19 -1.327 -12.002 -0.759 1.00 0.00 C ATOM 290 OG1 THR A 19 -2.689 -11.849 -1.191 1.00 0.00 O ATOM 291 CG2 THR A 19 -1.024 -13.477 -0.529 1.00 0.00 C ATOM 0 H THR A 19 -3.025 -11.777 1.048 1.00 0.00 H new ATOM 0 HA THR A 19 -0.303 -11.675 1.100 1.00 0.00 H new ATOM 0 HB THR A 19 -0.656 -11.628 -1.532 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.833 -12.370 -2.008 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.200 -14.033 -1.450 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.018 -13.592 -0.230 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.672 -13.863 0.258 1.00 0.00 H new ATOM 299 N GLN A 20 -1.601 -8.910 -0.118 1.00 0.00 N ATOM 300 CA GLN A 20 -1.310 -7.522 -0.430 1.00 0.00 C ATOM 301 C GLN A 20 -1.109 -6.743 0.864 1.00 0.00 C ATOM 302 O GLN A 20 -1.913 -6.851 1.790 1.00 0.00 O ATOM 303 CB GLN A 20 -2.441 -6.894 -1.249 1.00 0.00 C ATOM 304 CG GLN A 20 -2.613 -7.498 -2.635 1.00 0.00 C ATOM 305 CD GLN A 20 -3.711 -6.813 -3.429 1.00 0.00 C ATOM 306 OE1 GLN A 20 -4.860 -6.753 -2.995 1.00 0.00 O ATOM 307 NE2 GLN A 20 -3.368 -6.294 -4.599 1.00 0.00 N ATOM 0 H GLN A 20 -2.592 -9.150 -0.144 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.399 -7.483 -1.027 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.376 -7.001 -0.699 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.251 -5.825 -1.351 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.672 -7.424 -3.181 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.844 -8.559 -2.541 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.404 -6.364 -4.925 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.068 -5.825 -5.174 1.00 0.00 H new ATOM 316 N ILE A 21 -0.038 -5.968 0.933 1.00 0.00 N ATOM 317 CA ILE A 21 0.249 -5.181 2.126 1.00 0.00 C ATOM 318 C ILE A 21 -0.704 -3.997 2.232 1.00 0.00 C ATOM 319 O ILE A 21 -0.787 -3.182 1.317 1.00 0.00 O ATOM 320 CB ILE A 21 1.709 -4.667 2.128 1.00 0.00 C ATOM 321 CG1 ILE A 21 2.682 -5.852 2.142 1.00 0.00 C ATOM 322 CG2 ILE A 21 1.965 -3.743 3.320 1.00 0.00 C ATOM 323 CD1 ILE A 21 4.142 -5.451 2.125 1.00 0.00 C ATOM 0 H ILE A 21 0.645 -5.866 0.182 1.00 0.00 H new ATOM 0 HA ILE A 21 0.110 -5.836 2.986 1.00 0.00 H new ATOM 0 HB ILE A 21 1.872 -4.088 1.219 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.492 -6.454 3.030 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.480 -6.485 1.278 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.998 -3.397 3.297 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.294 -2.886 3.267 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.786 -4.287 4.247 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.765 -6.345 2.136 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.351 -4.875 1.224 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.363 -4.844 3.003 1.00 0.00 H new ATOM 335 N TRP A 22 -1.401 -3.900 3.358 1.00 0.00 N ATOM 336 CA TRP A 22 -2.334 -2.804 3.606 1.00 0.00 C ATOM 337 C TRP A 22 -1.565 -1.562 4.029 1.00 0.00 C ATOM 338 O TRP A 22 -1.846 -0.962 5.072 1.00 0.00 O ATOM 339 CB TRP A 22 -3.337 -3.186 4.695 1.00 0.00 C ATOM 340 CG TRP A 22 -4.288 -4.267 4.294 1.00 0.00 C ATOM 341 CD1 TRP A 22 -3.998 -5.404 3.603 1.00 0.00 C ATOM 342 CD2 TRP A 22 -5.690 -4.308 4.564 1.00 0.00 C ATOM 343 NE1 TRP A 22 -5.133 -6.158 3.442 1.00 0.00 N ATOM 344 CE2 TRP A 22 -6.188 -5.502 4.021 1.00 0.00 C ATOM 345 CE3 TRP A 22 -6.571 -3.447 5.218 1.00 0.00 C ATOM 346 CZ2 TRP A 22 -7.530 -5.859 4.114 1.00 0.00 C ATOM 347 CZ3 TRP A 22 -7.899 -3.797 5.307 1.00 0.00 C ATOM 348 CH2 TRP A 22 -8.370 -4.996 4.758 1.00 0.00 C ATOM 0 H TRP A 22 -1.337 -4.574 4.121 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.882 -2.598 2.686 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -2.790 -3.508 5.581 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.907 -2.301 4.976 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -3.019 -5.673 3.236 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -5.183 -7.060 2.968 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -6.217 -2.521 5.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.894 -6.784 3.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -8.590 -3.136 5.809 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -9.418 -5.243 4.846 1.00 0.00 H new ATOM 359 N ALA A 23 -0.584 -1.192 3.229 1.00 0.00 N ATOM 360 CA ALA A 23 0.242 -0.035 3.520 1.00 0.00 C ATOM 361 C ALA A 23 -0.590 1.239 3.542 1.00 0.00 C ATOM 362 O ALA A 23 -1.398 1.480 2.650 1.00 0.00 O ATOM 363 CB ALA A 23 1.366 0.077 2.502 1.00 0.00 C ATOM 0 H ALA A 23 -0.338 -1.679 2.367 1.00 0.00 H new ATOM 0 HA ALA A 23 0.678 -0.166 4.510 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.979 0.949 2.731 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.983 -0.821 2.541 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.943 0.183 1.503 1.00 0.00 H new ATOM 369 N THR A 24 -0.384 2.056 4.557 1.00 0.00 N ATOM 370 CA THR A 24 -1.104 3.308 4.674 1.00 0.00 C ATOM 371 C THR A 24 -0.418 4.371 3.828 1.00 0.00 C ATOM 372 O THR A 24 0.762 4.644 4.020 1.00 0.00 O ATOM 373 CB THR A 24 -1.169 3.768 6.146 1.00 0.00 C ATOM 374 OG1 THR A 24 -1.858 2.783 6.932 1.00 0.00 O ATOM 375 CG2 THR A 24 -1.874 5.111 6.279 1.00 0.00 C ATOM 0 H THR A 24 0.277 1.874 5.313 1.00 0.00 H new ATOM 0 HA THR A 24 -2.123 3.159 4.317 1.00 0.00 H new ATOM 0 HB THR A 24 -0.147 3.883 6.508 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.896 3.078 7.866 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.902 5.405 7.328 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.333 5.864 5.706 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.892 5.027 5.898 1.00 0.00 H new ATOM 383 N SER A 25 -1.144 4.969 2.894 1.00 0.00 N ATOM 384 CA SER A 25 -0.569 5.995 2.040 1.00 0.00 C ATOM 385 C SER A 25 -1.481 7.209 1.970 1.00 0.00 C ATOM 386 O SER A 25 -2.684 7.078 1.739 1.00 0.00 O ATOM 387 CB SER A 25 -0.328 5.471 0.623 1.00 0.00 C ATOM 388 OG SER A 25 0.306 6.459 -0.172 1.00 0.00 O ATOM 0 H SER A 25 -2.126 4.762 2.710 1.00 0.00 H new ATOM 0 HA SER A 25 0.387 6.280 2.479 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.291 4.575 0.661 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.277 5.184 0.169 1.00 0.00 H new ATOM 0 HG SER A 25 0.876 7.019 0.395 1.00 0.00 H new ATOM 394 N HIS A 26 -0.902 8.390 2.140 1.00 0.00 N ATOM 395 CA HIS A 26 -1.674 9.620 2.065 1.00 0.00 C ATOM 396 C HIS A 26 -2.369 9.691 0.712 1.00 0.00 C ATOM 397 O HIS A 26 -3.490 10.186 0.592 1.00 0.00 O ATOM 398 CB HIS A 26 -0.776 10.843 2.276 1.00 0.00 C ATOM 399 CG HIS A 26 -0.219 10.946 3.664 1.00 0.00 C ATOM 400 ND1 HIS A 26 0.593 11.982 4.076 1.00 0.00 N ATOM 401 CD2 HIS A 26 -0.356 10.132 4.737 1.00 0.00 C ATOM 402 CE1 HIS A 26 0.930 11.799 5.339 1.00 0.00 C ATOM 403 NE2 HIS A 26 0.367 10.684 5.763 1.00 0.00 N ATOM 0 H HIS A 26 0.092 8.521 2.329 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.423 9.621 2.857 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.049 10.805 1.564 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -1.347 11.745 2.055 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.929 9.217 4.777 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.560 12.451 5.926 1.00 0.00 H new ATOM 0 HE2 HIS A 26 0.455 10.295 6.702 1.00 0.00 H new ATOM 412 N GLY A 27 -1.694 9.167 -0.305 1.00 0.00 N ATOM 413 CA GLY A 27 -2.244 9.154 -1.644 1.00 0.00 C ATOM 414 C GLY A 27 -3.262 8.044 -1.842 1.00 0.00 C ATOM 415 O GLY A 27 -3.328 7.439 -2.914 1.00 0.00 O ATOM 0 H GLY A 27 -0.768 8.748 -0.222 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.714 10.115 -1.850 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.435 9.034 -2.365 1.00 0.00 H new ATOM 419 N CYS A 28 -4.053 7.785 -0.810 1.00 0.00 N ATOM 420 CA CYS A 28 -5.081 6.751 -0.856 1.00 0.00 C ATOM 421 C CYS A 28 -6.190 7.068 0.135 1.00 0.00 C ATOM 422 O CYS A 28 -5.927 7.261 1.325 1.00 0.00 O ATOM 423 CB CYS A 28 -4.498 5.374 -0.514 1.00 0.00 C ATOM 424 SG CYS A 28 -3.386 4.662 -1.770 1.00 0.00 S ATOM 0 H CYS A 28 -4.002 8.282 0.079 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.479 6.729 -1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.953 5.453 0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.322 4.680 -0.348 1.00 0.00 H new ATOM 429 N LYS A 29 -7.429 7.099 -0.340 1.00 0.00 N ATOM 430 CA LYS A 29 -8.559 7.362 0.539 1.00 0.00 C ATOM 431 C LYS A 29 -8.590 6.291 1.613 1.00 0.00 C ATOM 432 O LYS A 29 -8.811 6.564 2.793 1.00 0.00 O ATOM 433 CB LYS A 29 -9.876 7.327 -0.235 1.00 0.00 C ATOM 434 CG LYS A 29 -9.907 8.223 -1.458 1.00 0.00 C ATOM 435 CD LYS A 29 -11.170 7.982 -2.265 1.00 0.00 C ATOM 436 CE LYS A 29 -11.204 8.830 -3.524 1.00 0.00 C ATOM 437 NZ LYS A 29 -12.461 8.630 -4.289 1.00 0.00 N ATOM 0 H LYS A 29 -7.674 6.947 -1.318 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.443 8.353 0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.074 6.301 -0.546 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.685 7.619 0.435 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.859 9.268 -1.151 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.031 8.032 -2.078 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.234 6.928 -2.535 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.042 8.207 -1.651 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.105 9.882 -3.257 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.351 8.579 -4.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.447 9.226 -5.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.544 7.631 -4.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.274 8.893 -3.696 1.00 0.00 H new ATOM 451 N MET A 30 -8.356 5.066 1.172 1.00 0.00 N ATOM 452 CA MET A 30 -8.338 3.911 2.048 1.00 0.00 C ATOM 453 C MET A 30 -6.907 3.397 2.199 1.00 0.00 C ATOM 454 O MET A 30 -5.970 4.192 2.305 1.00 0.00 O ATOM 455 CB MET A 30 -9.249 2.822 1.477 1.00 0.00 C ATOM 456 CG MET A 30 -10.688 3.274 1.276 1.00 0.00 C ATOM 457 SD MET A 30 -11.509 3.684 2.827 1.00 0.00 S ATOM 458 CE MET A 30 -13.119 4.196 2.233 1.00 0.00 C ATOM 0 H MET A 30 -8.173 4.846 0.193 1.00 0.00 H new ATOM 0 HA MET A 30 -8.707 4.193 3.034 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.846 2.487 0.521 1.00 0.00 H new ATOM 0 HB3 MET A 30 -9.237 1.962 2.147 1.00 0.00 H new ATOM 0 HG2 MET A 30 -10.703 4.144 0.620 1.00 0.00 H new ATOM 0 HG3 MET A 30 -11.246 2.485 0.772 1.00 0.00 H new ATOM 0 HE1 MET A 30 -13.275 5.249 2.466 1.00 0.00 H new ATOM 0 HE2 MET A 30 -13.172 4.051 1.154 1.00 0.00 H new ATOM 0 HE3 MET A 30 -13.892 3.599 2.717 1.00 0.00 H new ATOM 468 N TYR A 31 -6.736 2.082 2.190 1.00 0.00 N ATOM 469 CA TYR A 31 -5.415 1.482 2.318 1.00 0.00 C ATOM 470 C TYR A 31 -4.733 1.381 0.961 1.00 0.00 C ATOM 471 O TYR A 31 -5.398 1.298 -0.074 1.00 0.00 O ATOM 472 CB TYR A 31 -5.497 0.067 2.907 1.00 0.00 C ATOM 473 CG TYR A 31 -6.171 -0.040 4.252 1.00 0.00 C ATOM 474 CD1 TYR A 31 -7.553 0.015 4.364 1.00 0.00 C ATOM 475 CD2 TYR A 31 -5.425 -0.241 5.404 1.00 0.00 C ATOM 476 CE1 TYR A 31 -8.174 -0.120 5.588 1.00 0.00 C ATOM 477 CE2 TYR A 31 -6.039 -0.383 6.634 1.00 0.00 C ATOM 478 CZ TYR A 31 -7.414 -0.321 6.721 1.00 0.00 C ATOM 479 OH TYR A 31 -8.031 -0.471 7.944 1.00 0.00 O ATOM 0 H TYR A 31 -7.497 1.409 2.095 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.842 2.127 2.984 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.030 -0.571 2.202 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.486 -0.330 2.995 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.152 0.166 3.478 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.348 -0.287 5.339 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.250 -0.069 5.659 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.445 -0.542 7.522 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.353 -0.605 8.638 1.00 0.00 H new ATOM 489 N CYS A 32 -3.411 1.322 0.987 1.00 0.00 N ATOM 490 CA CYS A 32 -2.625 1.145 -0.219 1.00 0.00 C ATOM 491 C CYS A 32 -2.220 -0.315 -0.267 1.00 0.00 C ATOM 492 O CYS A 32 -1.517 -0.805 0.617 1.00 0.00 O ATOM 493 CB CYS A 32 -1.384 2.047 -0.236 1.00 0.00 C ATOM 494 SG CYS A 32 -0.220 1.695 -1.600 1.00 0.00 S ATOM 0 H CYS A 32 -2.857 1.395 1.840 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.216 1.425 -1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.705 3.086 -0.307 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.858 1.940 0.712 1.00 0.00 H new ATOM 499 N CYS A 33 -2.722 -1.011 -1.260 1.00 0.00 N ATOM 500 CA CYS A 33 -2.485 -2.428 -1.409 1.00 0.00 C ATOM 501 C CYS A 33 -1.449 -2.706 -2.476 1.00 0.00 C ATOM 502 O CYS A 33 -1.514 -2.157 -3.577 1.00 0.00 O ATOM 503 CB CYS A 33 -3.797 -3.095 -1.779 1.00 0.00 C ATOM 504 SG CYS A 33 -5.207 -2.490 -0.800 1.00 0.00 S ATOM 0 H CYS A 33 -3.309 -0.609 -1.991 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.103 -2.826 -0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.998 -2.926 -2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.702 -4.172 -1.641 1.00 0.00 H new ATOM 509 N LEU A 34 -0.501 -3.565 -2.146 1.00 0.00 N ATOM 510 CA LEU A 34 0.555 -3.936 -3.065 1.00 0.00 C ATOM 511 C LEU A 34 0.863 -5.414 -2.897 1.00 0.00 C ATOM 512 O LEU A 34 0.838 -5.927 -1.778 1.00 0.00 O ATOM 513 CB LEU A 34 1.814 -3.101 -2.811 1.00 0.00 C ATOM 514 CG LEU A 34 1.563 -1.608 -2.586 1.00 0.00 C ATOM 515 CD1 LEU A 34 1.312 -1.334 -1.114 1.00 0.00 C ATOM 516 CD2 LEU A 34 2.726 -0.773 -3.102 1.00 0.00 C ATOM 0 H LEU A 34 -0.443 -4.022 -1.236 1.00 0.00 H new ATOM 0 HA LEU A 34 0.224 -3.744 -4.086 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.329 -3.503 -1.939 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.487 -3.217 -3.661 1.00 0.00 H new ATOM 0 HG LEU A 34 0.675 -1.321 -3.149 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.135 -0.269 -0.967 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.439 -1.896 -0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.182 -1.640 -0.533 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.520 0.283 -2.929 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.638 -1.056 -2.577 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.853 -0.948 -4.170 1.00 0.00 H new ATOM 528 N PRO A 35 1.138 -6.123 -4.002 1.00 0.00 N ATOM 529 CA PRO A 35 1.436 -7.553 -3.966 1.00 0.00 C ATOM 530 C PRO A 35 2.412 -7.905 -2.852 1.00 0.00 C ATOM 531 O PRO A 35 3.312 -7.131 -2.544 1.00 0.00 O ATOM 532 CB PRO A 35 2.078 -7.812 -5.328 1.00 0.00 C ATOM 533 CG PRO A 35 1.491 -6.784 -6.231 1.00 0.00 C ATOM 534 CD PRO A 35 1.173 -5.583 -5.374 1.00 0.00 C ATOM 0 HA PRO A 35 0.546 -8.153 -3.775 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.163 -7.720 -5.277 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.860 -8.820 -5.682 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.192 -6.519 -7.023 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.591 -7.163 -6.715 1.00 0.00 H new ATOM 0 HD2 PRO A 35 1.931 -4.806 -5.478 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.218 -5.136 -5.652 1.00 0.00 H new ATOM 542 N ALA A 36 2.243 -9.077 -2.261 1.00 0.00 N ATOM 543 CA ALA A 36 3.127 -9.523 -1.196 1.00 0.00 C ATOM 544 C ALA A 36 4.578 -9.416 -1.650 1.00 0.00 C ATOM 545 O ALA A 36 5.473 -9.113 -0.859 1.00 0.00 O ATOM 546 CB ALA A 36 2.798 -10.954 -0.791 1.00 0.00 C ATOM 0 H ALA A 36 1.502 -9.736 -2.500 1.00 0.00 H new ATOM 0 HA ALA A 36 2.981 -8.883 -0.326 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.470 -11.270 0.007 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.768 -11.005 -0.439 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.921 -11.613 -1.651 1.00 0.00 H new ATOM 552 N SER A 37 4.793 -9.666 -2.935 1.00 0.00 N ATOM 553 CA SER A 37 6.122 -9.602 -3.529 1.00 0.00 C ATOM 554 C SER A 37 6.705 -8.195 -3.398 1.00 0.00 C ATOM 555 O SER A 37 7.923 -8.008 -3.398 1.00 0.00 O ATOM 556 CB SER A 37 6.047 -10.010 -5.000 1.00 0.00 C ATOM 557 OG SER A 37 5.323 -11.222 -5.149 1.00 0.00 O ATOM 0 H SER A 37 4.055 -9.918 -3.592 1.00 0.00 H new ATOM 0 HA SER A 37 6.778 -10.292 -2.998 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.566 -9.220 -5.577 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.053 -10.130 -5.401 1.00 0.00 H new ATOM 0 HG SER A 37 5.285 -11.466 -6.097 1.00 0.00 H new ATOM 563 N TRP A 38 5.821 -7.214 -3.287 1.00 0.00 N ATOM 564 CA TRP A 38 6.218 -5.819 -3.151 1.00 0.00 C ATOM 565 C TRP A 38 7.286 -5.674 -2.081 1.00 0.00 C ATOM 566 O TRP A 38 7.198 -6.282 -1.010 1.00 0.00 O ATOM 567 CB TRP A 38 5.012 -4.965 -2.771 1.00 0.00 C ATOM 568 CG TRP A 38 5.290 -3.493 -2.686 1.00 0.00 C ATOM 569 CD1 TRP A 38 5.703 -2.670 -3.691 1.00 0.00 C ATOM 570 CD2 TRP A 38 5.166 -2.671 -1.520 1.00 0.00 C ATOM 571 NE1 TRP A 38 5.833 -1.384 -3.224 1.00 0.00 N ATOM 572 CE2 TRP A 38 5.511 -1.359 -1.891 1.00 0.00 C ATOM 573 CE3 TRP A 38 4.792 -2.919 -0.197 1.00 0.00 C ATOM 574 CZ2 TRP A 38 5.490 -0.299 -0.983 1.00 0.00 C ATOM 575 CZ3 TRP A 38 4.773 -1.869 0.700 1.00 0.00 C ATOM 576 CH2 TRP A 38 5.118 -0.574 0.303 1.00 0.00 C ATOM 0 H TRP A 38 4.812 -7.361 -3.289 1.00 0.00 H new ATOM 0 HA TRP A 38 6.618 -5.483 -4.108 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.221 -5.130 -3.503 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.631 -5.306 -1.808 1.00 0.00 H new ATOM 0 HD1 TRP A 38 5.899 -2.983 -4.706 1.00 0.00 H new ATOM 0 HE1 TRP A 38 6.122 -0.578 -3.779 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.522 -3.916 0.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 5.758 0.702 -1.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.487 -2.052 1.725 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.090 0.226 1.028 1.00 0.00 H new ATOM 587 N LYS A 39 8.277 -4.859 -2.369 1.00 0.00 N ATOM 588 CA LYS A 39 9.354 -4.609 -1.430 1.00 0.00 C ATOM 589 C LYS A 39 9.052 -3.348 -0.651 1.00 0.00 C ATOM 590 O LYS A 39 8.889 -2.273 -1.235 1.00 0.00 O ATOM 591 CB LYS A 39 10.696 -4.481 -2.153 1.00 0.00 C ATOM 592 CG LYS A 39 11.077 -5.718 -2.949 1.00 0.00 C ATOM 593 CD LYS A 39 11.075 -6.964 -2.077 1.00 0.00 C ATOM 594 CE LYS A 39 11.494 -8.196 -2.861 1.00 0.00 C ATOM 595 NZ LYS A 39 12.907 -8.115 -3.308 1.00 0.00 N ATOM 0 H LYS A 39 8.361 -4.354 -3.251 1.00 0.00 H new ATOM 0 HA LYS A 39 9.427 -5.453 -0.744 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.657 -3.624 -2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.476 -4.276 -1.420 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.378 -5.850 -3.775 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.066 -5.580 -3.386 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.752 -6.820 -1.235 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.079 -7.117 -1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.360 -9.083 -2.242 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.845 -8.312 -3.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.220 -9.049 -3.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.987 -7.426 -4.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.506 -7.812 -2.513 1.00 0.00 H new ATOM 609 N TRP A 40 8.964 -3.478 0.659 1.00 0.00 N ATOM 610 CA TRP A 40 8.672 -2.344 1.505 1.00 0.00 C ATOM 611 C TRP A 40 9.954 -1.556 1.776 1.00 0.00 C ATOM 612 O TRP A 40 10.717 -1.273 0.850 1.00 0.00 O ATOM 613 CB TRP A 40 8.003 -2.811 2.800 1.00 0.00 C ATOM 614 CG TRP A 40 7.568 -1.699 3.714 1.00 0.00 C ATOM 615 CD1 TRP A 40 7.363 -1.798 5.058 1.00 0.00 C ATOM 616 CD2 TRP A 40 7.298 -0.327 3.367 1.00 0.00 C ATOM 617 NE1 TRP A 40 6.973 -0.587 5.568 1.00 0.00 N ATOM 618 CE2 TRP A 40 6.926 0.330 4.554 1.00 0.00 C ATOM 619 CE3 TRP A 40 7.328 0.414 2.176 1.00 0.00 C ATOM 620 CZ2 TRP A 40 6.588 1.679 4.587 1.00 0.00 C ATOM 621 CZ3 TRP A 40 6.994 1.754 2.215 1.00 0.00 C ATOM 622 CH2 TRP A 40 6.628 2.373 3.412 1.00 0.00 C ATOM 0 H TRP A 40 9.091 -4.359 1.157 1.00 0.00 H new ATOM 0 HA TRP A 40 7.973 -1.678 0.998 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.133 -3.417 2.546 1.00 0.00 H new ATOM 0 HB3 TRP A 40 8.696 -3.457 3.339 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.490 -2.701 5.637 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.753 -0.400 6.546 1.00 0.00 H new ATOM 0 HE3 TRP A 40 7.608 -0.055 1.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.304 2.161 5.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 7.016 2.333 1.304 1.00 0.00 H new ATOM 0 HH2 TRP A 40 6.371 3.422 3.408 1.00 0.00 H new ATOM 633 N LYS A 41 10.201 -1.216 3.030 1.00 0.00 N ATOM 634 CA LYS A 41 11.399 -0.473 3.401 1.00 0.00 C ATOM 635 C LYS A 41 12.554 -1.424 3.686 1.00 0.00 C ATOM 636 O LYS A 41 12.311 -2.645 3.763 1.00 0.00 O ATOM 637 CB LYS A 41 11.120 0.409 4.621 1.00 0.00 C ATOM 638 CG LYS A 41 10.142 1.539 4.335 1.00 0.00 C ATOM 639 CD LYS A 41 9.770 2.303 5.598 1.00 0.00 C ATOM 640 CE LYS A 41 10.977 2.981 6.228 1.00 0.00 C ATOM 641 NZ LYS A 41 11.633 3.934 5.295 1.00 0.00 N ATOM 642 OXT LYS A 41 13.698 -0.950 3.832 1.00 0.00 O ATOM 0 H LYS A 41 9.587 -1.442 3.812 1.00 0.00 H new ATOM 0 HA LYS A 41 11.681 0.167 2.565 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.724 -0.210 5.426 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.059 0.832 4.977 1.00 0.00 H new ATOM 0 HG2 LYS A 41 10.582 2.226 3.612 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.240 1.131 3.879 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.016 3.053 5.360 1.00 0.00 H new ATOM 0 HD3 LYS A 41 9.322 1.618 6.318 1.00 0.00 H new ATOM 0 HE2 LYS A 41 10.666 3.512 7.128 1.00 0.00 H new ATOM 0 HE3 LYS A 41 11.697 2.224 6.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 12.316 4.518 5.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 12.130 3.404 4.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 10.913 4.547 4.862 1.00 0.00 H new