USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=9 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 H1 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Set 1.1: A 18 CYS SG : rot -2:sc= 1.34 USER MOD Set 1.2: A 28 SER OG : rot -42:sc= 0.53 USER MOD Single : A 1 CYS N :NH3+ 121:sc= 0.506 (180deg=0) USER MOD Single : A 1 CYS SG : rot 42:sc= 0.215 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -155:sc= -0.149 (180deg=-1.6!) USER MOD Single : A 7 LYS NZ :NH3+ 168:sc= -0.0132 (180deg=-0.142) USER MOD Single : A 12 SER OG : rot 172:sc= 0.554 USER MOD Single : A 23 ASN : amide:sc= -2.2 K(o=-2.2,f=-4.9!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -51:sc= 0.384 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.412 6.726 -4.154 1.00 0.00 N ATOM 2 CA CYS A 1 3.634 5.530 -4.423 1.00 0.00 C ATOM 3 C CYS A 1 4.544 4.362 -4.798 1.00 0.00 C ATOM 4 O CYS A 1 5.331 4.448 -5.741 1.00 0.00 O ATOM 5 CB CYS A 1 2.617 5.806 -5.532 1.00 0.00 C ATOM 6 SG CYS A 1 3.258 6.821 -6.885 1.00 0.00 S ATOM 0 H3 CYS A 1 4.119 7.484 -4.803 1.00 0.00 H new ATOM 0 HA CYS A 1 3.095 5.254 -3.517 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.271 4.855 -5.938 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.749 6.303 -5.099 1.00 0.00 H new ATOM 0 HG CYS A 1 4.462 6.434 -7.185 1.00 0.00 H new ATOM 12 N PRO A 2 4.452 3.252 -4.053 1.00 0.00 N ATOM 13 CA PRO A 2 5.265 2.065 -4.302 1.00 0.00 C ATOM 14 C PRO A 2 4.804 1.300 -5.536 1.00 0.00 C ATOM 15 O PRO A 2 3.608 1.053 -5.720 1.00 0.00 O ATOM 16 CB PRO A 2 5.053 1.226 -3.042 1.00 0.00 C ATOM 17 CG PRO A 2 3.702 1.617 -2.559 1.00 0.00 C ATOM 18 CD PRO A 2 3.547 3.073 -2.904 1.00 0.00 C ATOM 0 HA PRO A 2 6.308 2.314 -4.495 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.103 0.160 -3.262 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.818 1.433 -2.293 1.00 0.00 H new ATOM 0 HG2 PRO A 2 2.927 1.018 -3.037 1.00 0.00 H new ATOM 0 HG3 PRO A 2 3.610 1.458 -1.485 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.517 3.317 -3.163 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.826 3.715 -2.069 1.00 0.00 H new ATOM 26 N LYS A 3 5.756 0.918 -6.377 1.00 0.00 N ATOM 27 CA LYS A 3 5.458 0.174 -7.593 1.00 0.00 C ATOM 28 C LYS A 3 5.202 -1.301 -7.268 1.00 0.00 C ATOM 29 O LYS A 3 5.865 -2.195 -7.799 1.00 0.00 O ATOM 30 CB LYS A 3 6.613 0.302 -8.592 1.00 0.00 C ATOM 31 CG LYS A 3 6.261 -0.162 -9.999 1.00 0.00 C ATOM 32 CD LYS A 3 7.500 -0.307 -10.869 1.00 0.00 C ATOM 33 CE LYS A 3 8.414 -1.409 -10.352 1.00 0.00 C ATOM 34 NZ LYS A 3 9.615 -1.585 -11.214 1.00 0.00 N ATOM 0 H LYS A 3 6.747 1.113 -6.238 1.00 0.00 H new ATOM 0 HA LYS A 3 4.558 0.593 -8.043 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.933 1.343 -8.632 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.461 -0.279 -8.229 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.739 -1.117 -9.947 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.576 0.552 -10.457 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.203 -0.529 -11.894 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.043 0.638 -10.892 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.728 -1.173 -9.335 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.861 -2.347 -10.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.211 -2.344 -10.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.317 -1.836 -12.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.157 -0.698 -11.239 1.00 0.00 H new ATOM 48 N ILE A 4 4.244 -1.545 -6.386 1.00 0.00 N ATOM 49 CA ILE A 4 3.903 -2.900 -5.988 1.00 0.00 C ATOM 50 C ILE A 4 2.841 -3.465 -6.921 1.00 0.00 C ATOM 51 O ILE A 4 1.708 -2.981 -6.954 1.00 0.00 O ATOM 52 CB ILE A 4 3.388 -2.954 -4.530 1.00 0.00 C ATOM 53 CG1 ILE A 4 4.419 -2.347 -3.570 1.00 0.00 C ATOM 54 CG2 ILE A 4 3.064 -4.387 -4.128 1.00 0.00 C ATOM 55 CD1 ILE A 4 5.758 -3.057 -3.577 1.00 0.00 C ATOM 0 H ILE A 4 3.689 -0.820 -5.932 1.00 0.00 H new ATOM 0 HA ILE A 4 4.810 -3.501 -6.051 1.00 0.00 H new ATOM 0 HB ILE A 4 2.473 -2.365 -4.469 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.573 -1.300 -3.832 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.014 -2.366 -2.558 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.703 -4.404 -3.099 1.00 0.00 H new ATOM 0 HG22 ILE A 4 2.294 -4.785 -4.789 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.962 -4.999 -4.208 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.432 -2.569 -2.873 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.619 -4.098 -3.285 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.187 -3.015 -4.578 1.00 0.00 H new ATOM 67 N LEU A 5 3.218 -4.481 -7.680 1.00 0.00 N ATOM 68 CA LEU A 5 2.310 -5.113 -8.625 1.00 0.00 C ATOM 69 C LEU A 5 1.392 -6.106 -7.920 1.00 0.00 C ATOM 70 O LEU A 5 1.430 -7.308 -8.180 1.00 0.00 O ATOM 71 CB LEU A 5 3.101 -5.808 -9.739 1.00 0.00 C ATOM 72 CG LEU A 5 2.266 -6.316 -10.918 1.00 0.00 C ATOM 73 CD1 LEU A 5 1.569 -5.161 -11.621 1.00 0.00 C ATOM 74 CD2 LEU A 5 3.141 -7.086 -11.896 1.00 0.00 C ATOM 0 H LEU A 5 4.153 -4.888 -7.660 1.00 0.00 H new ATOM 0 HA LEU A 5 1.687 -4.337 -9.071 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.849 -5.112 -10.119 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.640 -6.651 -9.307 1.00 0.00 H new ATOM 0 HG LEU A 5 1.502 -6.991 -10.531 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.981 -5.544 -12.455 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.911 -4.651 -10.918 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.315 -4.459 -11.995 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.532 -7.440 -12.728 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.927 -6.432 -12.274 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.592 -7.938 -11.388 1.00 0.00 H new ATOM 86 N LYS A 6 0.560 -5.601 -7.021 1.00 0.00 N ATOM 87 CA LYS A 6 -0.357 -6.457 -6.295 1.00 0.00 C ATOM 88 C LYS A 6 -1.722 -5.827 -6.123 1.00 0.00 C ATOM 89 O LYS A 6 -1.874 -4.801 -5.458 1.00 0.00 O ATOM 90 CB LYS A 6 0.181 -6.820 -4.914 1.00 0.00 C ATOM 91 CG LYS A 6 0.858 -8.174 -4.858 1.00 0.00 C ATOM 92 CD LYS A 6 0.800 -8.779 -3.456 1.00 0.00 C ATOM 93 CE LYS A 6 -0.553 -9.433 -3.153 1.00 0.00 C ATOM 94 NZ LYS A 6 -1.642 -8.445 -2.892 1.00 0.00 N ATOM 0 H LYS A 6 0.503 -4.611 -6.781 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.454 -7.358 -6.901 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.891 -6.056 -4.599 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.641 -6.805 -4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.378 -8.850 -5.566 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.898 -8.074 -5.168 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.590 -9.522 -3.352 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.996 -8.000 -2.719 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.839 -10.065 -3.994 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.448 -10.085 -2.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.377 -8.886 -2.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.250 -7.619 -2.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.058 -8.141 -3.795 1.00 0.00 H new ATOM 108 N LYS A 7 -2.713 -6.504 -6.668 1.00 0.00 N ATOM 109 CA LYS A 7 -4.093 -6.094 -6.528 1.00 0.00 C ATOM 110 C LYS A 7 -4.599 -6.713 -5.237 1.00 0.00 C ATOM 111 O LYS A 7 -4.104 -7.768 -4.835 1.00 0.00 O ATOM 112 CB LYS A 7 -4.947 -6.542 -7.731 1.00 0.00 C ATOM 113 CG LYS A 7 -4.994 -8.053 -7.963 1.00 0.00 C ATOM 114 CD LYS A 7 -3.711 -8.578 -8.594 1.00 0.00 C ATOM 115 CE LYS A 7 -3.784 -10.075 -8.861 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.815 -10.410 -9.881 1.00 0.00 N ATOM 0 H LYS A 7 -2.583 -7.352 -7.219 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.167 -5.007 -6.498 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.965 -6.179 -7.590 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.560 -6.063 -8.631 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.163 -8.560 -7.013 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.839 -8.294 -8.608 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.524 -8.051 -9.529 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.869 -8.367 -7.935 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.811 -10.431 -9.199 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.010 -10.598 -7.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.697 -11.398 -10.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.763 -10.283 -9.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.707 -9.782 -10.703 1.00 0.00 H new ATOM 130 N CYS A 8 -5.528 -6.066 -4.564 1.00 0.00 N ATOM 131 CA CYS A 8 -6.018 -6.591 -3.302 1.00 0.00 C ATOM 132 C CYS A 8 -7.508 -6.361 -3.120 1.00 0.00 C ATOM 133 O CYS A 8 -8.042 -5.320 -3.495 1.00 0.00 O ATOM 134 CB CYS A 8 -5.243 -5.963 -2.141 1.00 0.00 C ATOM 135 SG CYS A 8 -5.059 -4.155 -2.244 1.00 0.00 S ATOM 0 H CYS A 8 -5.955 -5.189 -4.862 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.858 -7.669 -3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.748 -6.211 -1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.252 -6.414 -2.097 1.00 0.00 H new ATOM 140 N ARG A 9 -8.176 -7.345 -2.528 1.00 0.00 N ATOM 141 CA ARG A 9 -9.609 -7.242 -2.277 1.00 0.00 C ATOM 142 C ARG A 9 -9.869 -7.063 -0.784 1.00 0.00 C ATOM 143 O ARG A 9 -10.997 -7.211 -0.317 1.00 0.00 O ATOM 144 CB ARG A 9 -10.372 -8.470 -2.806 1.00 0.00 C ATOM 145 CG ARG A 9 -10.023 -9.784 -2.116 1.00 0.00 C ATOM 146 CD ARG A 9 -8.856 -10.487 -2.793 1.00 0.00 C ATOM 147 NE ARG A 9 -9.159 -10.857 -4.179 1.00 0.00 N ATOM 148 CZ ARG A 9 -9.988 -11.845 -4.533 1.00 0.00 C ATOM 149 NH1 ARG A 9 -10.536 -12.624 -3.605 1.00 0.00 N ATOM 150 NH2 ARG A 9 -10.251 -12.065 -5.818 1.00 0.00 N ATOM 0 H ARG A 9 -7.752 -8.218 -2.215 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.977 -6.369 -2.815 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.442 -8.291 -2.696 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.174 -8.572 -3.873 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.775 -9.591 -1.072 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.894 -10.439 -2.121 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.982 -9.835 -2.776 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.597 -11.383 -2.228 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.707 -10.325 -4.923 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -10.325 -12.469 -2.619 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.168 -13.376 -3.879 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.820 -11.480 -6.534 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.883 -12.819 -6.087 1.00 0.00 H new ATOM 164 N ARG A 10 -8.810 -6.731 -0.049 1.00 0.00 N ATOM 165 CA ARG A 10 -8.892 -6.507 1.391 1.00 0.00 C ATOM 166 C ARG A 10 -7.532 -6.121 1.952 1.00 0.00 C ATOM 167 O ARG A 10 -6.528 -6.140 1.243 1.00 0.00 O ATOM 168 CB ARG A 10 -9.417 -7.738 2.145 1.00 0.00 C ATOM 169 CG ARG A 10 -8.614 -9.012 1.920 1.00 0.00 C ATOM 170 CD ARG A 10 -8.837 -10.036 3.034 1.00 0.00 C ATOM 171 NE ARG A 10 -10.206 -10.013 3.565 1.00 0.00 N ATOM 172 CZ ARG A 10 -10.570 -9.341 4.666 1.00 0.00 C ATOM 173 NH1 ARG A 10 -9.648 -8.784 5.443 1.00 0.00 N ATOM 174 NH2 ARG A 10 -11.850 -9.269 5.011 1.00 0.00 N ATOM 0 H ARG A 10 -7.873 -6.610 -0.434 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.600 -5.691 1.539 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.429 -7.516 3.212 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.449 -7.918 1.845 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.893 -9.452 0.963 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.554 -8.766 1.861 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.617 -11.033 2.653 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.135 -9.842 3.845 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.923 -10.540 3.066 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.660 -8.867 5.202 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.928 -8.273 6.280 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.559 -9.726 4.438 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.124 -8.757 5.849 1.00 0.00 H new ATOM 188 N ASP A 11 -7.522 -5.787 3.231 1.00 0.00 N ATOM 189 CA ASP A 11 -6.311 -5.397 3.945 1.00 0.00 C ATOM 190 C ASP A 11 -5.297 -6.539 3.998 1.00 0.00 C ATOM 191 O ASP A 11 -4.137 -6.370 3.629 1.00 0.00 O ATOM 192 CB ASP A 11 -6.685 -4.989 5.375 1.00 0.00 C ATOM 193 CG ASP A 11 -7.595 -6.014 6.039 1.00 0.00 C ATOM 194 OD1 ASP A 11 -8.772 -6.119 5.626 1.00 0.00 O ATOM 195 OD2 ASP A 11 -7.122 -6.760 6.918 1.00 0.00 O ATOM 0 H ASP A 11 -8.361 -5.778 3.812 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.854 -4.563 3.413 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.778 -4.871 5.968 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -7.183 -4.019 5.357 1.00 0.00 H new ATOM 200 N SER A 12 -5.755 -7.688 4.482 1.00 0.00 N ATOM 201 CA SER A 12 -4.930 -8.882 4.645 1.00 0.00 C ATOM 202 C SER A 12 -4.350 -9.392 3.325 1.00 0.00 C ATOM 203 O SER A 12 -3.443 -10.221 3.320 1.00 0.00 O ATOM 204 CB SER A 12 -5.780 -9.965 5.299 1.00 0.00 C ATOM 205 OG SER A 12 -6.959 -9.396 5.858 1.00 0.00 O ATOM 0 H SER A 12 -6.723 -7.819 4.777 1.00 0.00 H new ATOM 0 HA SER A 12 -4.077 -8.622 5.271 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.047 -10.722 4.562 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.206 -10.467 6.078 1.00 0.00 H new ATOM 0 HG SER A 12 -7.556 -10.112 6.160 1.00 0.00 H new ATOM 211 N ASP A 13 -4.875 -8.888 2.216 1.00 0.00 N ATOM 212 CA ASP A 13 -4.406 -9.279 0.889 1.00 0.00 C ATOM 213 C ASP A 13 -2.954 -8.847 0.702 1.00 0.00 C ATOM 214 O ASP A 13 -2.201 -9.432 -0.079 1.00 0.00 O ATOM 215 CB ASP A 13 -5.285 -8.622 -0.176 1.00 0.00 C ATOM 216 CG ASP A 13 -5.129 -9.226 -1.558 1.00 0.00 C ATOM 217 OD1 ASP A 13 -4.004 -9.221 -2.099 1.00 0.00 O ATOM 218 OD2 ASP A 13 -6.153 -9.656 -2.124 1.00 0.00 O ATOM 0 H ASP A 13 -5.631 -8.203 2.208 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.467 -10.363 0.790 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.329 -8.701 0.129 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.047 -7.560 -0.225 1.00 0.00 H new ATOM 223 N CYS A 14 -2.566 -7.815 1.429 1.00 0.00 N ATOM 224 CA CYS A 14 -1.216 -7.303 1.344 1.00 0.00 C ATOM 225 C CYS A 14 -0.563 -7.333 2.723 1.00 0.00 C ATOM 226 O CYS A 14 -1.232 -7.120 3.732 1.00 0.00 O ATOM 227 CB CYS A 14 -1.243 -5.877 0.791 1.00 0.00 C ATOM 228 SG CYS A 14 0.216 -5.443 -0.207 1.00 0.00 S ATOM 0 H CYS A 14 -3.169 -7.317 2.084 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.630 -7.929 0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.138 -5.751 0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.323 -5.177 1.623 1.00 0.00 H new ATOM 233 N PRO A 15 0.749 -7.614 2.788 1.00 0.00 N ATOM 234 CA PRO A 15 1.486 -7.679 4.055 1.00 0.00 C ATOM 235 C PRO A 15 1.483 -6.347 4.800 1.00 0.00 C ATOM 236 O PRO A 15 1.240 -5.294 4.211 1.00 0.00 O ATOM 237 CB PRO A 15 2.910 -8.053 3.632 1.00 0.00 C ATOM 238 CG PRO A 15 2.994 -7.663 2.200 1.00 0.00 C ATOM 239 CD PRO A 15 1.620 -7.894 1.638 1.00 0.00 C ATOM 0 HA PRO A 15 1.035 -8.392 4.745 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.652 -7.525 4.230 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.095 -9.119 3.763 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.290 -6.619 2.095 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.738 -8.261 1.674 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.409 -7.231 0.799 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.497 -8.915 1.276 1.00 0.00 H new ATOM 247 N GLY A 16 1.758 -6.418 6.101 1.00 0.00 N ATOM 248 CA GLY A 16 1.782 -5.235 6.960 1.00 0.00 C ATOM 249 C GLY A 16 2.753 -4.154 6.510 1.00 0.00 C ATOM 250 O GLY A 16 2.740 -3.047 7.045 1.00 0.00 O ATOM 0 H GLY A 16 1.969 -7.290 6.587 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.779 -4.811 7.003 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.042 -5.541 7.973 1.00 0.00 H new ATOM 254 N ALA A 17 3.587 -4.466 5.525 1.00 0.00 N ATOM 255 CA ALA A 17 4.551 -3.509 4.996 1.00 0.00 C ATOM 256 C ALA A 17 3.832 -2.349 4.309 1.00 0.00 C ATOM 257 O ALA A 17 4.390 -1.263 4.145 1.00 0.00 O ATOM 258 CB ALA A 17 5.502 -4.196 4.029 1.00 0.00 C ATOM 0 H ALA A 17 3.615 -5.381 5.074 1.00 0.00 H new ATOM 0 HA ALA A 17 5.133 -3.108 5.826 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.216 -3.469 3.642 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.038 -4.990 4.549 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.935 -4.622 3.202 1.00 0.00 H new ATOM 264 N CYS A 18 2.589 -2.593 3.913 1.00 0.00 N ATOM 265 CA CYS A 18 1.772 -1.589 3.250 1.00 0.00 C ATOM 266 C CYS A 18 0.301 -1.832 3.556 1.00 0.00 C ATOM 267 O CYS A 18 -0.043 -2.727 4.324 1.00 0.00 O ATOM 268 CB CYS A 18 1.996 -1.622 1.735 1.00 0.00 C ATOM 269 SG CYS A 18 3.705 -1.316 1.225 1.00 0.00 S ATOM 0 H CYS A 18 2.122 -3.490 4.043 1.00 0.00 H new ATOM 0 HA CYS A 18 2.063 -0.607 3.624 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.685 -2.595 1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.352 -0.877 1.268 1.00 0.00 H new ATOM 0 HG CYS A 18 4.436 -1.082 2.274 1.00 0.00 H new ATOM 275 N ILE A 19 -0.556 -1.036 2.947 1.00 0.00 N ATOM 276 CA ILE A 19 -1.992 -1.157 3.140 1.00 0.00 C ATOM 277 C ILE A 19 -2.701 -1.182 1.793 1.00 0.00 C ATOM 278 O ILE A 19 -2.204 -0.630 0.811 1.00 0.00 O ATOM 279 CB ILE A 19 -2.567 -0.003 3.996 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.196 1.356 3.392 1.00 0.00 C ATOM 281 CG2 ILE A 19 -2.074 -0.109 5.433 1.00 0.00 C ATOM 282 CD1 ILE A 19 -2.797 2.537 4.126 1.00 0.00 C ATOM 0 H ILE A 19 -0.281 -0.290 2.308 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.165 -2.091 3.674 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.654 -0.086 4.000 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.111 1.457 3.388 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.522 1.382 2.352 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.488 0.710 6.021 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.395 -1.060 5.859 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.986 -0.054 5.449 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.489 3.463 3.640 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.884 2.462 4.108 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.451 2.538 5.159 1.00 0.00 H new ATOM 294 N CYS A 20 -3.849 -1.830 1.744 1.00 0.00 N ATOM 295 CA CYS A 20 -4.614 -1.920 0.511 1.00 0.00 C ATOM 296 C CYS A 20 -5.411 -0.637 0.291 1.00 0.00 C ATOM 297 O CYS A 20 -6.168 -0.217 1.166 1.00 0.00 O ATOM 298 CB CYS A 20 -5.555 -3.127 0.565 1.00 0.00 C ATOM 299 SG CYS A 20 -6.472 -3.435 -0.979 1.00 0.00 S ATOM 0 H CYS A 20 -4.274 -2.302 2.542 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.925 -2.049 -0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.973 -4.015 0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.270 -2.979 1.375 1.00 0.00 H new ATOM 304 N ARG A 21 -5.239 -0.016 -0.872 1.00 0.00 N ATOM 305 CA ARG A 21 -5.960 1.213 -1.185 1.00 0.00 C ATOM 306 C ARG A 21 -7.401 0.901 -1.556 1.00 0.00 C ATOM 307 O ARG A 21 -7.757 -0.252 -1.790 1.00 0.00 O ATOM 308 CB ARG A 21 -5.340 1.972 -2.357 1.00 0.00 C ATOM 309 CG ARG A 21 -3.865 2.294 -2.233 1.00 0.00 C ATOM 310 CD ARG A 21 -3.458 3.274 -3.326 1.00 0.00 C ATOM 311 NE ARG A 21 -2.014 3.383 -3.490 1.00 0.00 N ATOM 312 CZ ARG A 21 -1.250 2.457 -4.064 1.00 0.00 C ATOM 313 NH1 ARG A 21 -1.795 1.363 -4.586 1.00 0.00 N ATOM 314 NH2 ARG A 21 0.062 2.636 -4.131 1.00 0.00 N ATOM 0 H ARG A 21 -4.612 -0.340 -1.608 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.906 1.832 -0.290 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.489 1.385 -3.264 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.886 2.906 -2.489 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.658 2.722 -1.252 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.276 1.380 -2.313 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.902 2.960 -4.271 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.866 4.258 -3.094 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.558 4.226 -3.141 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.805 1.229 -4.548 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.203 0.658 -5.024 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.482 3.481 -3.743 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.651 1.929 -4.570 1.00 0.00 H new ATOM 328 N GLY A 22 -8.211 1.947 -1.646 1.00 0.00 N ATOM 329 CA GLY A 22 -9.603 1.787 -2.024 1.00 0.00 C ATOM 330 C GLY A 22 -9.753 1.304 -3.455 1.00 0.00 C ATOM 331 O GLY A 22 -10.770 0.721 -3.818 1.00 0.00 O ATOM 0 H GLY A 22 -7.928 2.910 -1.463 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.082 1.077 -1.350 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.122 2.738 -1.906 1.00 0.00 H new ATOM 335 N ASN A 23 -8.728 1.550 -4.268 1.00 0.00 N ATOM 336 CA ASN A 23 -8.738 1.135 -5.671 1.00 0.00 C ATOM 337 C ASN A 23 -8.378 -0.341 -5.822 1.00 0.00 C ATOM 338 O ASN A 23 -8.397 -0.878 -6.928 1.00 0.00 O ATOM 339 CB ASN A 23 -7.800 2.006 -6.521 1.00 0.00 C ATOM 340 CG ASN A 23 -6.451 2.265 -5.872 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.752 1.346 -5.449 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.072 3.533 -5.796 1.00 0.00 N ATOM 0 H ASN A 23 -7.878 2.035 -3.980 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.755 1.274 -6.037 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.643 1.521 -7.485 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.287 2.961 -6.720 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.174 3.773 -5.376 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.678 4.269 -6.158 1.00 0.00 H new ATOM 349 N GLY A 24 -8.080 -0.997 -4.706 1.00 0.00 N ATOM 350 CA GLY A 24 -7.755 -2.410 -4.734 1.00 0.00 C ATOM 351 C GLY A 24 -6.313 -2.711 -5.102 1.00 0.00 C ATOM 352 O GLY A 24 -6.043 -3.670 -5.826 1.00 0.00 O ATOM 0 H GLY A 24 -8.058 -0.573 -3.779 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.965 -2.839 -3.754 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.412 -2.908 -5.447 1.00 0.00 H new ATOM 356 N TYR A 25 -5.378 -1.924 -4.579 1.00 0.00 N ATOM 357 CA TYR A 25 -3.955 -2.152 -4.834 1.00 0.00 C ATOM 358 C TYR A 25 -3.137 -1.777 -3.611 1.00 0.00 C ATOM 359 O TYR A 25 -3.525 -0.904 -2.835 1.00 0.00 O ATOM 360 CB TYR A 25 -3.426 -1.363 -6.035 1.00 0.00 C ATOM 361 CG TYR A 25 -4.113 -1.667 -7.349 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.240 -0.962 -7.751 1.00 0.00 C ATOM 363 CD2 TYR A 25 -3.623 -2.655 -8.192 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.862 -1.237 -8.954 1.00 0.00 C ATOM 365 CE2 TYR A 25 -4.238 -2.936 -9.396 1.00 0.00 C ATOM 366 CZ TYR A 25 -5.357 -2.225 -9.772 1.00 0.00 C ATOM 367 OH TYR A 25 -5.974 -2.503 -10.969 1.00 0.00 O ATOM 0 H TYR A 25 -5.576 -1.124 -3.978 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.853 -3.213 -5.060 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.529 -0.298 -5.826 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.360 -1.565 -6.143 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.637 -0.186 -7.113 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.746 -3.214 -7.901 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.739 -0.681 -9.252 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.844 -3.709 -10.039 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.493 -3.224 -11.425 1.00 0.00 H new ATOM 377 N CYS A 26 -2.015 -2.449 -3.450 1.00 0.00 N ATOM 378 CA CYS A 26 -1.117 -2.215 -2.319 1.00 0.00 C ATOM 379 C CYS A 26 -0.475 -0.832 -2.373 1.00 0.00 C ATOM 380 O CYS A 26 0.021 -0.405 -3.417 1.00 0.00 O ATOM 381 CB CYS A 26 -0.008 -3.263 -2.284 1.00 0.00 C ATOM 382 SG CYS A 26 -0.574 -4.972 -2.016 1.00 0.00 S ATOM 0 H CYS A 26 -1.694 -3.172 -4.093 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.728 -2.284 -1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.541 -3.221 -3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.695 -3.001 -1.493 1.00 0.00 H new ATOM 387 N GLY A 27 -0.469 -0.155 -1.232 1.00 0.00 N ATOM 388 CA GLY A 27 0.126 1.162 -1.131 1.00 0.00 C ATOM 389 C GLY A 27 0.738 1.383 0.236 1.00 0.00 C ATOM 390 O GLY A 27 0.156 1.000 1.247 1.00 0.00 O ATOM 0 H GLY A 27 -0.873 -0.502 -0.362 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.892 1.278 -1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.632 1.922 -1.320 1.00 0.00 H new ATOM 394 N SER A 28 1.918 1.979 0.273 1.00 0.00 N ATOM 395 CA SER A 28 2.611 2.233 1.529 1.00 0.00 C ATOM 396 C SER A 28 1.925 3.345 2.321 1.00 0.00 C ATOM 397 O SER A 28 1.095 4.073 1.785 1.00 0.00 O ATOM 398 CB SER A 28 4.067 2.601 1.249 1.00 0.00 C ATOM 399 OG SER A 28 4.704 1.592 0.485 1.00 0.00 O ATOM 0 H SER A 28 2.420 2.298 -0.556 1.00 0.00 H new ATOM 0 HA SER A 28 2.579 1.325 2.131 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.110 3.550 0.714 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.599 2.741 2.190 1.00 0.00 H new ATOM 0 HG SER A 28 4.446 0.711 0.827 1.00 0.00 H new ATOM 405 N GLY A 29 2.275 3.466 3.601 1.00 0.00 N ATOM 406 CA GLY A 29 1.682 4.493 4.444 1.00 0.00 C ATOM 407 C GLY A 29 1.854 5.884 3.863 1.00 0.00 C ATOM 408 O GLY A 29 0.921 6.682 3.849 1.00 0.00 O ATOM 0 H GLY A 29 2.959 2.871 4.069 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.620 4.285 4.574 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.138 4.456 5.433 1.00 0.00 H new ATOM 412 N SER A 30 3.048 6.166 3.362 1.00 0.00 N ATOM 413 CA SER A 30 3.338 7.456 2.756 1.00 0.00 C ATOM 414 C SER A 30 3.111 7.387 1.243 1.00 0.00 C ATOM 415 O SER A 30 3.903 7.915 0.459 1.00 0.00 O ATOM 416 CB SER A 30 4.780 7.870 3.073 1.00 0.00 C ATOM 417 OG SER A 30 5.051 9.191 2.635 1.00 0.00 O ATOM 0 H SER A 30 3.834 5.516 3.364 1.00 0.00 H new ATOM 0 HA SER A 30 2.665 8.207 3.170 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.952 7.800 4.147 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.472 7.178 2.593 1.00 0.00 H new ATOM 0 HG SER A 30 4.781 9.287 1.698 1.00 0.00 H new ATOM 423 N ASP A 31 2.027 6.721 0.850 1.00 0.00 N ATOM 424 CA ASP A 31 1.671 6.551 -0.562 1.00 0.00 C ATOM 425 C ASP A 31 1.487 7.898 -1.250 1.00 0.00 C ATOM 426 O ASP A 31 1.900 8.085 -2.392 1.00 0.00 O ATOM 427 CB ASP A 31 0.387 5.730 -0.682 1.00 0.00 C ATOM 428 CG ASP A 31 0.069 5.340 -2.110 1.00 0.00 C ATOM 429 OD1 ASP A 31 0.910 4.675 -2.750 1.00 0.00 O ATOM 430 OD2 ASP A 31 -1.040 5.661 -2.585 1.00 0.00 O ATOM 0 H ASP A 31 1.371 6.284 1.497 1.00 0.00 H new ATOM 0 HA ASP A 31 2.488 6.024 -1.055 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.480 4.828 -0.077 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.445 6.304 -0.273 1.00 0.00 H new ATOM 435 N GLY A 32 0.872 8.833 -0.533 1.00 0.00 N ATOM 436 CA GLY A 32 0.643 10.162 -1.072 1.00 0.00 C ATOM 437 C GLY A 32 1.936 10.854 -1.458 1.00 0.00 C ATOM 438 O GLY A 32 1.992 11.572 -2.454 1.00 0.00 O ATOM 0 H GLY A 32 0.526 8.693 0.416 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.004 10.091 -1.946 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.116 10.766 -0.333 1.00 0.00 H new ATOM 442 N GLY A 33 2.980 10.623 -0.669 1.00 0.00 N ATOM 443 CA GLY A 33 4.270 11.217 -0.953 1.00 0.00 C ATOM 444 C GLY A 33 5.017 10.446 -2.022 1.00 0.00 C ATOM 445 O GLY A 33 5.533 11.029 -2.974 1.00 0.00 O ATOM 0 H GLY A 33 2.954 10.034 0.163 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.133 12.249 -1.277 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.866 11.246 -0.041 1.00 0.00 H new ATOM 449 N VAL A 34 5.058 9.127 -1.866 1.00 0.00 N ATOM 450 CA VAL A 34 5.728 8.251 -2.820 1.00 0.00 C ATOM 451 C VAL A 34 4.936 6.959 -2.964 1.00 0.00 C ATOM 452 O VAL A 34 4.805 6.192 -2.008 1.00 0.00 O ATOM 453 CB VAL A 34 7.171 7.896 -2.386 1.00 0.00 C ATOM 454 CG1 VAL A 34 7.841 7.005 -3.422 1.00 0.00 C ATOM 455 CG2 VAL A 34 8.006 9.147 -2.146 1.00 0.00 C ATOM 0 H VAL A 34 4.631 8.638 -1.080 1.00 0.00 H new ATOM 0 HA VAL A 34 5.782 8.789 -3.767 1.00 0.00 H new ATOM 0 HB VAL A 34 7.105 7.351 -1.444 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.854 6.768 -3.097 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.270 6.083 -3.533 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.879 7.525 -4.379 1.00 0.00 H new ATOM 0 HG21 VAL A 34 9.013 8.860 -1.843 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.057 9.732 -3.064 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.547 9.745 -1.359 1.00 0.00 H new TER 465 VAL A 34