USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 228 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 NoAdj-H: A 1 CYS H3 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Set 1.1: A 1 CYS SG : rot 180:sc= -0.0463 USER MOD Set 1.2: A 3 LYS NZ :NH3+ -115:sc= 1.22 (180deg=0.0297) USER MOD Single : A 1 CYS N :NH3+ -106:sc= -0.202 (180deg=-3.86!) USER MOD Single : A 6 LYS NZ :NH3+ -152:sc= 0.567 (180deg=-0.363!) USER MOD Single : A 7 LYS NZ :NH3+ 160:sc= -0.0677 (180deg=-0.403) USER MOD Single : A 12 SER OG : rot -16:sc= 1.05 USER MOD Single : A 18 CYS SG : rot 180:sc= -0.0494 USER MOD Single : A 23 ASN : amide:sc= -1.11 K(o=-1.1,f=-5.4!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0839 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.797 6.960 -5.974 1.00 0.00 N ATOM 2 CA CYS A 1 2.917 6.498 -7.355 1.00 0.00 C ATOM 3 C CYS A 1 3.750 5.215 -7.442 1.00 0.00 C ATOM 4 O CYS A 1 4.859 5.214 -7.987 1.00 0.00 O ATOM 5 CB CYS A 1 3.521 7.598 -8.242 1.00 0.00 C ATOM 6 SG CYS A 1 3.590 7.187 -10.005 1.00 0.00 S ATOM 0 H1 CYS A 1 1.837 6.764 -5.625 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.490 6.462 -5.380 1.00 0.00 H new ATOM 0 HA CYS A 1 1.915 6.270 -7.720 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.937 8.510 -8.117 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.530 7.816 -7.893 1.00 0.00 H new ATOM 0 HG CYS A 1 4.113 8.180 -10.662 1.00 0.00 H new ATOM 12 N PRO A 2 3.226 4.095 -6.915 1.00 0.00 N ATOM 13 CA PRO A 2 3.923 2.810 -6.951 1.00 0.00 C ATOM 14 C PRO A 2 4.043 2.290 -8.381 1.00 0.00 C ATOM 15 O PRO A 2 3.071 2.298 -9.133 1.00 0.00 O ATOM 16 CB PRO A 2 3.042 1.878 -6.107 1.00 0.00 C ATOM 17 CG PRO A 2 2.089 2.773 -5.387 1.00 0.00 C ATOM 18 CD PRO A 2 1.916 3.981 -6.260 1.00 0.00 C ATOM 0 HA PRO A 2 4.942 2.882 -6.571 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.511 1.164 -6.736 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.643 1.299 -5.406 1.00 0.00 H new ATOM 0 HG2 PRO A 2 1.135 2.273 -5.219 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.479 3.052 -4.408 1.00 0.00 H new ATOM 0 HD2 PRO A 2 1.112 3.846 -6.983 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.675 4.871 -5.678 1.00 0.00 H new ATOM 26 N LYS A 3 5.238 1.859 -8.756 1.00 0.00 N ATOM 27 CA LYS A 3 5.474 1.353 -10.104 1.00 0.00 C ATOM 28 C LYS A 3 4.975 -0.080 -10.243 1.00 0.00 C ATOM 29 O LYS A 3 4.458 -0.469 -11.287 1.00 0.00 O ATOM 30 CB LYS A 3 6.960 1.452 -10.455 1.00 0.00 C ATOM 31 CG LYS A 3 7.243 2.357 -11.649 1.00 0.00 C ATOM 32 CD LYS A 3 6.606 3.734 -11.483 1.00 0.00 C ATOM 33 CE LYS A 3 7.194 4.496 -10.304 1.00 0.00 C ATOM 34 NZ LYS A 3 6.473 5.775 -10.054 1.00 0.00 N ATOM 0 H LYS A 3 6.058 1.848 -8.150 1.00 0.00 H new ATOM 0 HA LYS A 3 4.913 1.969 -10.807 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.506 1.825 -9.589 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.343 0.454 -10.667 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.320 2.468 -11.773 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.864 1.889 -12.557 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.749 4.312 -12.396 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.531 3.622 -11.342 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.149 3.873 -9.411 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.247 4.704 -10.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.115 6.575 -10.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.655 5.843 -10.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.146 5.802 -9.067 1.00 0.00 H new ATOM 48 N ILE A 4 5.118 -0.852 -9.175 1.00 0.00 N ATOM 49 CA ILE A 4 4.669 -2.236 -9.158 1.00 0.00 C ATOM 50 C ILE A 4 4.030 -2.555 -7.815 1.00 0.00 C ATOM 51 O ILE A 4 4.539 -2.155 -6.767 1.00 0.00 O ATOM 52 CB ILE A 4 5.817 -3.235 -9.463 1.00 0.00 C ATOM 53 CG1 ILE A 4 7.149 -2.782 -8.844 1.00 0.00 C ATOM 54 CG2 ILE A 4 5.971 -3.427 -10.965 1.00 0.00 C ATOM 55 CD1 ILE A 4 7.327 -3.179 -7.393 1.00 0.00 C ATOM 0 H ILE A 4 5.545 -0.540 -8.303 1.00 0.00 H new ATOM 0 HA ILE A 4 3.930 -2.351 -9.951 1.00 0.00 H new ATOM 0 HB ILE A 4 5.549 -4.189 -9.008 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.969 -3.202 -9.427 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.224 -1.697 -8.924 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.780 -4.130 -11.161 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.042 -3.819 -11.379 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.201 -2.470 -11.432 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.292 -2.821 -7.034 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.530 -2.737 -6.795 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.287 -4.265 -7.305 1.00 0.00 H new ATOM 67 N LEU A 5 2.897 -3.245 -7.849 1.00 0.00 N ATOM 68 CA LEU A 5 2.177 -3.589 -6.631 1.00 0.00 C ATOM 69 C LEU A 5 1.173 -4.701 -6.878 1.00 0.00 C ATOM 70 O LEU A 5 0.853 -5.033 -8.020 1.00 0.00 O ATOM 71 CB LEU A 5 1.495 -2.352 -5.979 1.00 0.00 C ATOM 72 CG LEU A 5 0.565 -1.457 -6.848 1.00 0.00 C ATOM 73 CD1 LEU A 5 1.335 -0.692 -7.913 1.00 0.00 C ATOM 74 CD2 LEU A 5 -0.559 -2.254 -7.489 1.00 0.00 C ATOM 0 H LEU A 5 2.457 -3.577 -8.707 1.00 0.00 H new ATOM 0 HA LEU A 5 2.918 -3.955 -5.921 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.910 -2.708 -5.131 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.283 -1.715 -5.578 1.00 0.00 H new ATOM 0 HG LEU A 5 0.123 -0.733 -6.164 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.644 -0.082 -8.494 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.074 -0.049 -7.436 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.840 -1.397 -8.574 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.183 -1.588 -8.086 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.137 -3.028 -8.130 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.165 -2.718 -6.711 1.00 0.00 H new ATOM 86 N LYS A 6 0.702 -5.281 -5.792 1.00 0.00 N ATOM 87 CA LYS A 6 -0.251 -6.367 -5.858 1.00 0.00 C ATOM 88 C LYS A 6 -1.674 -5.861 -5.698 1.00 0.00 C ATOM 89 O LYS A 6 -1.955 -5.069 -4.803 1.00 0.00 O ATOM 90 CB LYS A 6 0.030 -7.369 -4.742 1.00 0.00 C ATOM 91 CG LYS A 6 0.009 -8.807 -5.206 1.00 0.00 C ATOM 92 CD LYS A 6 -0.142 -9.785 -4.043 1.00 0.00 C ATOM 93 CE LYS A 6 -1.606 -10.025 -3.664 1.00 0.00 C ATOM 94 NZ LYS A 6 -2.216 -8.889 -2.914 1.00 0.00 N ATOM 0 H LYS A 6 0.968 -5.013 -4.844 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.147 -6.840 -6.835 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.004 -7.150 -4.305 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.710 -7.239 -3.952 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.813 -8.949 -5.907 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.930 -9.026 -5.746 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.321 -10.735 -4.309 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.396 -9.400 -3.177 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.184 -10.205 -4.571 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.674 -10.929 -3.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.973 -9.247 -2.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.488 -8.424 -2.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.614 -8.203 -3.587 1.00 0.00 H new ATOM 108 N LYS A 7 -2.578 -6.363 -6.523 1.00 0.00 N ATOM 109 CA LYS A 7 -3.977 -5.996 -6.397 1.00 0.00 C ATOM 110 C LYS A 7 -4.520 -6.706 -5.167 1.00 0.00 C ATOM 111 O LYS A 7 -4.175 -7.866 -4.922 1.00 0.00 O ATOM 112 CB LYS A 7 -4.792 -6.351 -7.656 1.00 0.00 C ATOM 113 CG LYS A 7 -4.611 -7.773 -8.177 1.00 0.00 C ATOM 114 CD LYS A 7 -3.351 -7.913 -9.020 1.00 0.00 C ATOM 115 CE LYS A 7 -3.357 -9.199 -9.830 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.434 -9.200 -10.861 1.00 0.00 N ATOM 0 H LYS A 7 -2.371 -7.017 -7.278 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.065 -4.915 -6.289 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.849 -6.194 -7.440 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.522 -5.655 -8.450 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.564 -8.464 -7.336 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.479 -8.055 -8.773 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.266 -7.060 -9.693 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.475 -7.896 -8.371 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.389 -9.327 -10.315 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.493 -10.049 -9.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.211 -9.902 -11.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.342 -9.443 -10.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.502 -8.256 -11.293 1.00 0.00 H new ATOM 130 N CYS A 8 -5.313 -6.017 -4.373 1.00 0.00 N ATOM 131 CA CYS A 8 -5.836 -6.599 -3.150 1.00 0.00 C ATOM 132 C CYS A 8 -7.353 -6.666 -3.143 1.00 0.00 C ATOM 133 O CYS A 8 -8.033 -5.788 -3.668 1.00 0.00 O ATOM 134 CB CYS A 8 -5.331 -5.815 -1.934 1.00 0.00 C ATOM 135 SG CYS A 8 -5.463 -4.007 -2.097 1.00 0.00 S ATOM 0 H CYS A 8 -5.610 -5.057 -4.549 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.471 -7.625 -3.098 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.893 -6.130 -1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.288 -6.076 -1.756 1.00 0.00 H new ATOM 140 N ARG A 9 -7.873 -7.721 -2.533 1.00 0.00 N ATOM 141 CA ARG A 9 -9.311 -7.917 -2.432 1.00 0.00 C ATOM 142 C ARG A 9 -9.763 -7.558 -1.027 1.00 0.00 C ATOM 143 O ARG A 9 -10.945 -7.626 -0.698 1.00 0.00 O ATOM 144 CB ARG A 9 -9.705 -9.372 -2.718 1.00 0.00 C ATOM 145 CG ARG A 9 -8.985 -10.014 -3.893 1.00 0.00 C ATOM 146 CD ARG A 9 -7.696 -10.698 -3.454 1.00 0.00 C ATOM 147 NE ARG A 9 -7.213 -11.639 -4.469 1.00 0.00 N ATOM 148 CZ ARG A 9 -6.147 -12.429 -4.320 1.00 0.00 C ATOM 149 NH1 ARG A 9 -5.410 -12.368 -3.218 1.00 0.00 N ATOM 150 NH2 ARG A 9 -5.816 -13.284 -5.283 1.00 0.00 N ATOM 0 H ARG A 9 -7.317 -8.458 -2.099 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.792 -7.278 -3.173 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.513 -9.967 -1.825 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.778 -9.412 -2.903 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.641 -10.743 -4.368 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.758 -9.254 -4.641 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.931 -9.946 -3.261 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.865 -11.228 -2.517 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.726 -11.694 -5.349 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.656 -11.713 -2.475 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.597 -12.976 -3.114 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.376 -13.336 -6.134 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.002 -13.888 -5.171 1.00 0.00 H new ATOM 164 N ARG A 10 -8.792 -7.186 -0.199 1.00 0.00 N ATOM 165 CA ARG A 10 -9.043 -6.820 1.183 1.00 0.00 C ATOM 166 C ARG A 10 -7.776 -6.252 1.804 1.00 0.00 C ATOM 167 O ARG A 10 -6.738 -6.173 1.147 1.00 0.00 O ATOM 168 CB ARG A 10 -9.522 -8.036 1.985 1.00 0.00 C ATOM 169 CG ARG A 10 -8.515 -9.173 2.023 1.00 0.00 C ATOM 170 CD ARG A 10 -9.184 -10.509 2.302 1.00 0.00 C ATOM 171 NE ARG A 10 -8.198 -11.574 2.500 1.00 0.00 N ATOM 172 CZ ARG A 10 -7.537 -11.769 3.641 1.00 0.00 C ATOM 173 NH1 ARG A 10 -7.870 -11.083 4.731 1.00 0.00 N ATOM 174 NH2 ARG A 10 -6.565 -12.674 3.702 1.00 0.00 N ATOM 0 H ARG A 10 -7.810 -7.131 -0.471 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.826 -6.062 1.206 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.744 -7.724 3.005 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.454 -8.401 1.554 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.987 -9.223 1.071 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.769 -8.972 2.792 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.812 -10.424 3.189 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.840 -10.769 1.471 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.006 -12.203 1.720 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.632 -10.406 4.695 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.363 -11.234 5.603 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.324 -13.220 2.875 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.060 -12.822 4.576 1.00 0.00 H new ATOM 188 N ASP A 11 -7.872 -5.872 3.062 1.00 0.00 N ATOM 189 CA ASP A 11 -6.751 -5.305 3.806 1.00 0.00 C ATOM 190 C ASP A 11 -5.591 -6.290 3.957 1.00 0.00 C ATOM 191 O ASP A 11 -4.460 -5.994 3.572 1.00 0.00 O ATOM 192 CB ASP A 11 -7.227 -4.840 5.193 1.00 0.00 C ATOM 193 CG ASP A 11 -7.989 -5.909 5.978 1.00 0.00 C ATOM 194 OD1 ASP A 11 -8.269 -7.002 5.416 1.00 0.00 O ATOM 195 OD2 ASP A 11 -8.318 -5.656 7.148 1.00 0.00 O ATOM 0 H ASP A 11 -8.732 -5.946 3.605 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.380 -4.454 3.234 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.362 -4.523 5.776 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -7.867 -3.966 5.072 1.00 0.00 H new ATOM 200 N SER A 12 -5.878 -7.445 4.534 1.00 0.00 N ATOM 201 CA SER A 12 -4.876 -8.475 4.779 1.00 0.00 C ATOM 202 C SER A 12 -4.384 -9.137 3.485 1.00 0.00 C ATOM 203 O SER A 12 -3.560 -10.051 3.531 1.00 0.00 O ATOM 204 CB SER A 12 -5.453 -9.518 5.743 1.00 0.00 C ATOM 205 OG SER A 12 -4.576 -10.618 5.928 1.00 0.00 O ATOM 0 H SER A 12 -6.815 -7.698 4.848 1.00 0.00 H new ATOM 0 HA SER A 12 -4.004 -8.000 5.228 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.653 -9.049 6.706 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.408 -9.877 5.359 1.00 0.00 H new ATOM 0 HG SER A 12 -3.903 -10.623 5.216 1.00 0.00 H new ATOM 211 N ASP A 13 -4.862 -8.670 2.334 1.00 0.00 N ATOM 212 CA ASP A 13 -4.427 -9.224 1.060 1.00 0.00 C ATOM 213 C ASP A 13 -3.003 -8.766 0.756 1.00 0.00 C ATOM 214 O ASP A 13 -2.343 -9.276 -0.154 1.00 0.00 O ATOM 215 CB ASP A 13 -5.355 -8.786 -0.065 1.00 0.00 C ATOM 216 CG ASP A 13 -5.280 -9.720 -1.247 1.00 0.00 C ATOM 217 OD1 ASP A 13 -5.732 -10.873 -1.117 1.00 0.00 O ATOM 218 OD2 ASP A 13 -4.773 -9.307 -2.308 1.00 0.00 O ATOM 0 H ASP A 13 -5.545 -7.916 2.260 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.455 -10.311 1.131 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.380 -8.747 0.303 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.092 -7.777 -0.382 1.00 0.00 H new ATOM 223 N CYS A 14 -2.540 -7.793 1.525 1.00 0.00 N ATOM 224 CA CYS A 14 -1.205 -7.254 1.360 1.00 0.00 C ATOM 225 C CYS A 14 -0.472 -7.307 2.699 1.00 0.00 C ATOM 226 O CYS A 14 -1.093 -7.147 3.749 1.00 0.00 O ATOM 227 CB CYS A 14 -1.280 -5.816 0.842 1.00 0.00 C ATOM 228 SG CYS A 14 0.129 -5.334 -0.207 1.00 0.00 S ATOM 0 H CYS A 14 -3.077 -7.359 2.276 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.657 -7.850 0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.202 -5.693 0.274 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.336 -5.136 1.692 1.00 0.00 H new ATOM 233 N PRO A 15 0.853 -7.545 2.687 1.00 0.00 N ATOM 234 CA PRO A 15 1.657 -7.624 3.913 1.00 0.00 C ATOM 235 C PRO A 15 1.652 -6.316 4.698 1.00 0.00 C ATOM 236 O PRO A 15 1.373 -5.256 4.146 1.00 0.00 O ATOM 237 CB PRO A 15 3.068 -7.941 3.406 1.00 0.00 C ATOM 238 CG PRO A 15 3.065 -7.497 1.987 1.00 0.00 C ATOM 239 CD PRO A 15 1.675 -7.761 1.487 1.00 0.00 C ATOM 0 HA PRO A 15 1.265 -8.371 4.603 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.825 -7.413 3.985 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.289 -9.005 3.488 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.317 -6.440 1.906 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.803 -8.046 1.402 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.399 -7.082 0.680 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.569 -8.775 1.101 1.00 0.00 H new ATOM 247 N GLY A 16 1.960 -6.419 5.989 1.00 0.00 N ATOM 248 CA GLY A 16 1.984 -5.267 6.890 1.00 0.00 C ATOM 249 C GLY A 16 2.801 -4.087 6.386 1.00 0.00 C ATOM 250 O GLY A 16 2.559 -2.950 6.786 1.00 0.00 O ATOM 0 H GLY A 16 2.200 -7.302 6.440 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.960 -4.936 7.063 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.383 -5.584 7.853 1.00 0.00 H new ATOM 254 N ALA A 17 3.765 -4.353 5.512 1.00 0.00 N ATOM 255 CA ALA A 17 4.611 -3.302 4.954 1.00 0.00 C ATOM 256 C ALA A 17 3.784 -2.318 4.125 1.00 0.00 C ATOM 257 O ALA A 17 4.174 -1.163 3.931 1.00 0.00 O ATOM 258 CB ALA A 17 5.716 -3.913 4.106 1.00 0.00 C ATOM 0 H ALA A 17 3.981 -5.290 5.173 1.00 0.00 H new ATOM 0 HA ALA A 17 5.064 -2.752 5.779 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.340 -3.120 3.695 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.326 -4.572 4.724 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.274 -4.486 3.291 1.00 0.00 H new ATOM 264 N CYS A 18 2.640 -2.782 3.647 1.00 0.00 N ATOM 265 CA CYS A 18 1.753 -1.958 2.850 1.00 0.00 C ATOM 266 C CYS A 18 0.312 -2.117 3.320 1.00 0.00 C ATOM 267 O CYS A 18 0.030 -2.849 4.264 1.00 0.00 O ATOM 268 CB CYS A 18 1.860 -2.339 1.372 1.00 0.00 C ATOM 269 SG CYS A 18 3.544 -2.293 0.711 1.00 0.00 S ATOM 0 H CYS A 18 2.305 -3.733 3.800 1.00 0.00 H new ATOM 0 HA CYS A 18 2.051 -0.917 2.972 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.457 -3.343 1.238 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.235 -1.663 0.788 1.00 0.00 H new ATOM 0 HG CYS A 18 3.527 -2.633 -0.544 1.00 0.00 H new ATOM 275 N ILE A 19 -0.590 -1.426 2.649 1.00 0.00 N ATOM 276 CA ILE A 19 -2.007 -1.474 2.972 1.00 0.00 C ATOM 277 C ILE A 19 -2.830 -1.414 1.696 1.00 0.00 C ATOM 278 O ILE A 19 -2.397 -0.834 0.696 1.00 0.00 O ATOM 279 CB ILE A 19 -2.440 -0.318 3.904 1.00 0.00 C ATOM 280 CG1 ILE A 19 -1.947 1.029 3.360 1.00 0.00 C ATOM 281 CG2 ILE A 19 -1.934 -0.548 5.323 1.00 0.00 C ATOM 282 CD1 ILE A 19 -2.380 2.218 4.191 1.00 0.00 C ATOM 0 H ILE A 19 -0.363 -0.815 1.864 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.182 -2.413 3.498 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.529 -0.294 3.934 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.858 1.012 3.306 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.315 1.156 2.342 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.251 0.278 5.960 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.343 -1.482 5.708 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.845 -0.605 5.316 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.994 3.134 3.744 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.469 2.261 4.224 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.990 2.116 5.204 1.00 0.00 H new ATOM 294 N CYS A 20 -4.006 -2.019 1.728 1.00 0.00 N ATOM 295 CA CYS A 20 -4.887 -2.034 0.569 1.00 0.00 C ATOM 296 C CYS A 20 -5.522 -0.660 0.377 1.00 0.00 C ATOM 297 O CYS A 20 -6.209 -0.157 1.266 1.00 0.00 O ATOM 298 CB CYS A 20 -5.972 -3.098 0.749 1.00 0.00 C ATOM 299 SG CYS A 20 -6.904 -3.483 -0.767 1.00 0.00 S ATOM 0 H CYS A 20 -4.374 -2.507 2.544 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.302 -2.277 -0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.509 -4.013 1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.671 -2.762 1.515 1.00 0.00 H new ATOM 304 N ARG A 21 -5.281 -0.051 -0.776 1.00 0.00 N ATOM 305 CA ARG A 21 -5.831 1.263 -1.072 1.00 0.00 C ATOM 306 C ARG A 21 -7.273 1.138 -1.554 1.00 0.00 C ATOM 307 O ARG A 21 -7.744 0.042 -1.847 1.00 0.00 O ATOM 308 CB ARG A 21 -4.986 1.991 -2.120 1.00 0.00 C ATOM 309 CG ARG A 21 -3.490 1.952 -1.835 1.00 0.00 C ATOM 310 CD ARG A 21 -3.141 2.627 -0.515 1.00 0.00 C ATOM 311 NE ARG A 21 -3.183 4.088 -0.609 1.00 0.00 N ATOM 312 CZ ARG A 21 -2.886 4.910 0.401 1.00 0.00 C ATOM 313 NH1 ARG A 21 -2.536 4.416 1.585 1.00 0.00 N ATOM 314 NH2 ARG A 21 -2.928 6.226 0.223 1.00 0.00 N ATOM 0 H ARG A 21 -4.708 -0.447 -1.521 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.814 1.850 -0.154 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.172 1.546 -3.097 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.309 3.030 -2.176 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.153 0.916 -1.812 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.954 2.444 -2.646 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.837 2.295 0.255 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.145 2.314 -0.202 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.456 4.503 -1.500 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.494 3.406 1.724 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.310 5.047 2.354 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.187 6.610 -0.686 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.701 6.853 0.995 1.00 0.00 H new ATOM 328 N GLY A 22 -7.961 2.271 -1.635 1.00 0.00 N ATOM 329 CA GLY A 22 -9.348 2.289 -2.078 1.00 0.00 C ATOM 330 C GLY A 22 -9.537 1.759 -3.490 1.00 0.00 C ATOM 331 O GLY A 22 -10.614 1.288 -3.842 1.00 0.00 O ATOM 0 H GLY A 22 -7.581 3.188 -1.400 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.949 1.694 -1.391 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.725 3.311 -2.028 1.00 0.00 H new ATOM 335 N ASN A 23 -8.486 1.842 -4.299 1.00 0.00 N ATOM 336 CA ASN A 23 -8.539 1.368 -5.681 1.00 0.00 C ATOM 337 C ASN A 23 -8.425 -0.154 -5.763 1.00 0.00 C ATOM 338 O ASN A 23 -8.591 -0.734 -6.836 1.00 0.00 O ATOM 339 CB ASN A 23 -7.440 2.022 -6.530 1.00 0.00 C ATOM 340 CG ASN A 23 -6.088 2.063 -5.837 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.637 1.082 -5.254 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.425 3.208 -5.906 1.00 0.00 N ATOM 0 H ASN A 23 -7.585 2.233 -4.023 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.512 1.657 -6.079 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.343 1.476 -7.469 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.742 3.039 -6.782 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.509 3.294 -5.466 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.831 4.003 -6.399 1.00 0.00 H new ATOM 349 N GLY A 24 -8.151 -0.793 -4.633 1.00 0.00 N ATOM 350 CA GLY A 24 -8.026 -2.239 -4.607 1.00 0.00 C ATOM 351 C GLY A 24 -6.630 -2.711 -4.961 1.00 0.00 C ATOM 352 O GLY A 24 -6.449 -3.794 -5.523 1.00 0.00 O ATOM 0 H GLY A 24 -8.013 -0.335 -3.732 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.288 -2.605 -3.614 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.741 -2.674 -5.306 1.00 0.00 H new ATOM 356 N TYR A 25 -5.633 -1.910 -4.614 1.00 0.00 N ATOM 357 CA TYR A 25 -4.244 -2.258 -4.875 1.00 0.00 C ATOM 358 C TYR A 25 -3.384 -1.897 -3.678 1.00 0.00 C ATOM 359 O TYR A 25 -3.748 -1.041 -2.868 1.00 0.00 O ATOM 360 CB TYR A 25 -3.695 -1.558 -6.121 1.00 0.00 C ATOM 361 CG TYR A 25 -4.408 -1.912 -7.411 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.593 -1.287 -7.775 1.00 0.00 C ATOM 363 CD2 TYR A 25 -3.884 -2.869 -8.269 1.00 0.00 C ATOM 364 CE1 TYR A 25 -6.236 -1.609 -8.955 1.00 0.00 C ATOM 365 CE2 TYR A 25 -4.520 -3.197 -9.450 1.00 0.00 C ATOM 366 CZ TYR A 25 -5.696 -2.565 -9.787 1.00 0.00 C ATOM 367 OH TYR A 25 -6.334 -2.892 -10.962 1.00 0.00 O ATOM 0 H TYR A 25 -5.761 -1.011 -4.149 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.211 -3.333 -5.053 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.756 -0.480 -5.972 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.639 -1.806 -6.225 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.019 -0.537 -7.125 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.962 -3.366 -8.008 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.157 -1.114 -9.224 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.098 -3.945 -10.105 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.821 -3.582 -11.432 1.00 0.00 H new ATOM 377 N CYS A 26 -2.254 -2.565 -3.567 1.00 0.00 N ATOM 378 CA CYS A 26 -1.325 -2.343 -2.466 1.00 0.00 C ATOM 379 C CYS A 26 -0.705 -0.951 -2.508 1.00 0.00 C ATOM 380 O CYS A 26 -0.259 -0.482 -3.555 1.00 0.00 O ATOM 381 CB CYS A 26 -0.202 -3.378 -2.489 1.00 0.00 C ATOM 382 SG CYS A 26 -0.705 -5.069 -2.038 1.00 0.00 S ATOM 0 H CYS A 26 -1.950 -3.276 -4.232 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.905 -2.439 -1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.232 -3.399 -3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.584 -3.055 -1.807 1.00 0.00 H new ATOM 387 N GLY A 27 -0.653 -0.322 -1.349 1.00 0.00 N ATOM 388 CA GLY A 27 -0.056 0.988 -1.223 1.00 0.00 C ATOM 389 C GLY A 27 0.848 1.023 -0.015 1.00 0.00 C ATOM 390 O GLY A 27 0.502 0.448 1.011 1.00 0.00 O ATOM 0 H GLY A 27 -1.021 -0.703 -0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.513 1.227 -2.122 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.834 1.745 -1.128 1.00 0.00 H new ATOM 394 N SER A 28 2.006 1.656 -0.146 1.00 0.00 N ATOM 395 CA SER A 28 2.986 1.732 0.936 1.00 0.00 C ATOM 396 C SER A 28 2.332 2.094 2.273 1.00 0.00 C ATOM 397 O SER A 28 1.614 3.092 2.373 1.00 0.00 O ATOM 398 CB SER A 28 4.042 2.770 0.573 1.00 0.00 C ATOM 399 OG SER A 28 4.290 2.770 -0.825 1.00 0.00 O ATOM 0 H SER A 28 2.295 2.131 -1.001 1.00 0.00 H new ATOM 0 HA SER A 28 3.445 0.751 1.056 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.709 3.759 0.888 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.966 2.558 1.111 1.00 0.00 H new ATOM 0 HG SER A 28 4.969 3.444 -1.037 1.00 0.00 H new ATOM 405 N GLY A 29 2.577 1.267 3.291 1.00 0.00 N ATOM 406 CA GLY A 29 2.002 1.506 4.602 1.00 0.00 C ATOM 407 C GLY A 29 2.628 2.696 5.291 1.00 0.00 C ATOM 408 O GLY A 29 1.933 3.624 5.701 1.00 0.00 O ATOM 0 H GLY A 29 3.165 0.436 3.228 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.929 1.669 4.502 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.133 0.619 5.222 1.00 0.00 H new ATOM 412 N SER A 30 3.946 2.680 5.400 1.00 0.00 N ATOM 413 CA SER A 30 4.684 3.771 6.023 1.00 0.00 C ATOM 414 C SER A 30 4.955 4.873 4.999 1.00 0.00 C ATOM 415 O SER A 30 6.070 5.380 4.891 1.00 0.00 O ATOM 416 CB SER A 30 5.996 3.240 6.598 1.00 0.00 C ATOM 417 OG SER A 30 5.764 2.085 7.387 1.00 0.00 O ATOM 0 H SER A 30 4.533 1.917 5.062 1.00 0.00 H new ATOM 0 HA SER A 30 4.089 4.193 6.833 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.684 3.001 5.787 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.472 4.011 7.204 1.00 0.00 H new ATOM 0 HG SER A 30 6.615 1.758 7.746 1.00 0.00 H new ATOM 423 N ASP A 31 3.920 5.209 4.241 1.00 0.00 N ATOM 424 CA ASP A 31 3.991 6.213 3.200 1.00 0.00 C ATOM 425 C ASP A 31 2.553 6.586 2.820 1.00 0.00 C ATOM 426 O ASP A 31 1.783 7.029 3.671 1.00 0.00 O ATOM 427 CB ASP A 31 4.811 5.639 2.021 1.00 0.00 C ATOM 428 CG ASP A 31 4.847 6.505 0.774 1.00 0.00 C ATOM 429 OD1 ASP A 31 5.582 7.506 0.758 1.00 0.00 O ATOM 430 OD2 ASP A 31 4.125 6.162 -0.196 1.00 0.00 O ATOM 0 H ASP A 31 2.998 4.784 4.337 1.00 0.00 H new ATOM 0 HA ASP A 31 4.497 7.123 3.523 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.834 5.473 2.358 1.00 0.00 H new ATOM 0 HB3 ASP A 31 4.401 4.665 1.755 1.00 0.00 H new ATOM 435 N GLY A 32 2.184 6.391 1.574 1.00 0.00 N ATOM 436 CA GLY A 32 0.841 6.701 1.137 1.00 0.00 C ATOM 437 C GLY A 32 0.615 6.376 -0.325 1.00 0.00 C ATOM 438 O GLY A 32 -0.299 6.914 -0.951 1.00 0.00 O ATOM 0 H GLY A 32 2.794 6.020 0.846 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.128 6.143 1.744 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.643 7.760 1.305 1.00 0.00 H new ATOM 442 N GLY A 33 1.440 5.487 -0.868 1.00 0.00 N ATOM 443 CA GLY A 33 1.310 5.107 -2.256 1.00 0.00 C ATOM 444 C GLY A 33 1.751 6.209 -3.198 1.00 0.00 C ATOM 445 O GLY A 33 0.998 6.600 -4.091 1.00 0.00 O ATOM 0 H GLY A 33 2.198 5.023 -0.367 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.905 4.213 -2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.272 4.848 -2.464 1.00 0.00 H new ATOM 449 N VAL A 34 2.966 6.714 -2.987 1.00 0.00 N ATOM 450 CA VAL A 34 3.525 7.789 -3.811 1.00 0.00 C ATOM 451 C VAL A 34 3.843 7.326 -5.242 1.00 0.00 C ATOM 452 O VAL A 34 5.000 7.305 -5.667 1.00 0.00 O ATOM 453 CB VAL A 34 4.791 8.398 -3.169 1.00 0.00 C ATOM 454 CG1 VAL A 34 4.419 9.235 -1.955 1.00 0.00 C ATOM 455 CG2 VAL A 34 5.789 7.312 -2.782 1.00 0.00 C ATOM 0 H VAL A 34 3.588 6.393 -2.245 1.00 0.00 H new ATOM 0 HA VAL A 34 2.753 8.556 -3.867 1.00 0.00 H new ATOM 0 HB VAL A 34 5.267 9.043 -3.908 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.322 9.657 -1.514 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.752 10.042 -2.260 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.916 8.607 -1.220 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.670 7.771 -2.333 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.328 6.633 -2.065 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.084 6.755 -3.671 1.00 0.00 H new TER 465 VAL A 34