USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 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 39 HIS : no HD1:sc= 0.897 K(o=0.9,f=-5.5!) USER MOD Set 1.2: A 52 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 20 LYS NZ :NH3+ -174:sc= 0.236 (180deg=0) USER MOD Set 2.2: A 23 GLN : amide:sc= -0.32 K(o=-0.084,f=-2.1) USER MOD Single : A 7 THR OG1 : rot 100:sc= -0.0074 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 137:sc= -1.66 (180deg=-2.83!) USER MOD Single : A 13 ASN : amide:sc= -0.293 X(o=-0.29,f=0.024) USER MOD Single : A 28 SER OG : rot -87:sc= 1.26 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -155:sc= -0.39 (180deg=-1.29) USER MOD Single : A 33 GLN : amide:sc= 0.146 X(o=0.15,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.189 K(o=-0.19,f=-1.2) USER MOD Single : A 35 CYS SG : rot 150:sc= -0.439 USER MOD Single : A 37 THR OG1 : rot 180:sc=-0.00557 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N THR A 7 2.516 2.030 -7.126 1.00 0.00 N ATOM 83 CA THR A 7 2.535 1.402 -5.833 1.00 0.00 C ATOM 84 C THR A 7 1.229 1.694 -5.100 1.00 0.00 C ATOM 85 O THR A 7 0.589 2.724 -5.337 1.00 0.00 O ATOM 86 CB THR A 7 3.722 1.912 -4.991 1.00 0.00 C ATOM 87 OG1 THR A 7 3.668 1.360 -3.667 1.00 0.00 O ATOM 88 CG2 THR A 7 3.703 3.428 -4.913 1.00 0.00 C ATOM 0 HA THR A 7 2.646 0.327 -5.975 1.00 0.00 H new ATOM 0 HB THR A 7 4.646 1.593 -5.473 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.288 0.604 -3.602 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.547 3.772 -4.315 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.776 3.845 -5.917 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.773 3.757 -4.450 1.00 0.00 H new ATOM 96 N SER A 8 0.854 0.816 -4.196 1.00 0.00 N ATOM 97 CA SER A 8 -0.370 0.981 -3.442 1.00 0.00 C ATOM 98 C SER A 8 -0.228 2.083 -2.388 1.00 0.00 C ATOM 99 O SER A 8 -1.217 2.601 -1.891 1.00 0.00 O ATOM 100 CB SER A 8 -0.769 -0.341 -2.789 1.00 0.00 C ATOM 101 OG SER A 8 -0.924 -1.354 -3.771 1.00 0.00 O ATOM 0 H SER A 8 1.383 -0.025 -3.964 1.00 0.00 H new ATOM 0 HA SER A 8 -1.157 1.283 -4.133 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.010 -0.640 -2.066 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.701 -0.215 -2.238 1.00 0.00 H new ATOM 0 HG SER A 8 -1.178 -2.195 -3.336 1.00 0.00 H new ATOM 107 N CYS A 9 1.006 2.447 -2.064 1.00 0.00 N ATOM 108 CA CYS A 9 1.246 3.466 -1.048 1.00 0.00 C ATOM 109 C CYS A 9 1.506 4.843 -1.638 1.00 0.00 C ATOM 110 O CYS A 9 1.893 5.757 -0.924 1.00 0.00 O ATOM 111 CB CYS A 9 2.388 3.060 -0.132 1.00 0.00 C ATOM 112 SG CYS A 9 1.915 1.833 1.118 1.00 0.00 S ATOM 0 H CYS A 9 1.849 2.057 -2.485 1.00 0.00 H new ATOM 0 HA CYS A 9 0.328 3.539 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.201 2.657 -0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.773 3.948 0.370 1.00 0.00 H new ATOM 117 N ALA A 10 1.277 4.997 -2.931 1.00 0.00 N ATOM 118 CA ALA A 10 1.467 6.294 -3.596 1.00 0.00 C ATOM 119 C ALA A 10 0.577 7.381 -2.968 1.00 0.00 C ATOM 120 O ALA A 10 0.983 8.540 -2.815 1.00 0.00 O ATOM 121 CB ALA A 10 1.176 6.165 -5.082 1.00 0.00 C ATOM 0 H ALA A 10 0.960 4.249 -3.547 1.00 0.00 H new ATOM 0 HA ALA A 10 2.506 6.595 -3.460 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.319 7.131 -5.566 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.853 5.434 -5.523 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.146 5.837 -5.224 1.00 0.00 H new ATOM 127 N ARG A 11 -0.613 6.978 -2.544 1.00 0.00 N ATOM 128 CA ARG A 11 -1.579 7.900 -1.960 1.00 0.00 C ATOM 129 C ARG A 11 -1.089 8.495 -0.641 1.00 0.00 C ATOM 130 O ARG A 11 -1.717 9.394 -0.100 1.00 0.00 O ATOM 131 CB ARG A 11 -2.990 7.282 -1.815 1.00 0.00 C ATOM 132 CG ARG A 11 -3.031 5.837 -1.346 1.00 0.00 C ATOM 133 CD ARG A 11 -3.022 4.860 -2.516 1.00 0.00 C ATOM 134 NE ARG A 11 -4.135 5.079 -3.438 1.00 0.00 N ATOM 135 CZ ARG A 11 -4.375 4.326 -4.513 1.00 0.00 C ATOM 136 NH1 ARG A 11 -3.587 3.293 -4.797 1.00 0.00 N ATOM 137 NH2 ARG A 11 -5.402 4.604 -5.299 1.00 0.00 N ATOM 0 H ARG A 11 -0.935 6.011 -2.594 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.670 8.721 -2.671 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.562 7.889 -1.113 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.496 7.347 -2.778 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.174 5.640 -0.702 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.926 5.676 -0.745 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.081 4.956 -3.058 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.067 3.840 -2.134 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.768 5.856 -3.248 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.796 3.074 -4.192 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.774 2.720 -5.620 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.010 5.394 -5.083 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.586 4.029 -6.121 1.00 0.00 H new ATOM 151 N MET A 12 0.032 7.972 -0.110 1.00 0.00 N ATOM 152 CA MET A 12 0.625 8.502 1.128 1.00 0.00 C ATOM 153 C MET A 12 0.858 10.013 1.050 1.00 0.00 C ATOM 154 O MET A 12 1.015 10.665 2.077 1.00 0.00 O ATOM 155 CB MET A 12 1.969 7.827 1.445 1.00 0.00 C ATOM 156 CG MET A 12 3.095 8.223 0.488 1.00 0.00 C ATOM 157 SD MET A 12 4.745 7.958 1.174 1.00 0.00 S ATOM 158 CE MET A 12 4.714 6.202 1.501 1.00 0.00 C ATOM 0 H MET A 12 0.541 7.188 -0.517 1.00 0.00 H new ATOM 0 HA MET A 12 -0.094 8.286 1.919 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.263 8.082 2.463 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.839 6.745 1.412 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.997 7.650 -0.434 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.984 9.275 0.223 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.658 5.757 1.187 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.570 6.033 2.568 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.895 5.743 0.947 1.00 0.00 H new ATOM 168 N ASN A 13 0.894 10.573 -0.160 1.00 0.00 N ATOM 169 CA ASN A 13 1.125 12.009 -0.294 1.00 0.00 C ATOM 170 C ASN A 13 -0.120 12.714 -0.820 1.00 0.00 C ATOM 171 O ASN A 13 -0.038 13.784 -1.431 1.00 0.00 O ATOM 172 CB ASN A 13 2.356 12.319 -1.173 1.00 0.00 C ATOM 173 CG ASN A 13 2.269 11.763 -2.583 1.00 0.00 C ATOM 174 OD1 ASN A 13 1.713 12.391 -3.480 1.00 0.00 O ATOM 175 ND2 ASN A 13 2.854 10.602 -2.792 1.00 0.00 N ATOM 0 H ASN A 13 0.770 10.069 -1.038 1.00 0.00 H new ATOM 0 HA ASN A 13 1.340 12.396 0.702 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.486 13.400 -1.228 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.245 11.915 -0.689 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.856 10.193 -3.726 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.305 10.112 -2.020 1.00 0.00 H new ATOM 182 N ASP A 14 -1.281 12.136 -0.529 1.00 0.00 N ATOM 183 CA ASP A 14 -2.559 12.694 -0.971 1.00 0.00 C ATOM 184 C ASP A 14 -3.264 13.352 0.212 1.00 0.00 C ATOM 185 O ASP A 14 -4.434 13.715 0.134 1.00 0.00 O ATOM 186 CB ASP A 14 -3.459 11.588 -1.564 1.00 0.00 C ATOM 187 CG ASP A 14 -4.699 12.140 -2.256 1.00 0.00 C ATOM 188 OD1 ASP A 14 -4.553 12.852 -3.274 1.00 0.00 O ATOM 189 OD2 ASP A 14 -5.828 11.853 -1.795 1.00 0.00 O ATOM 0 H ASP A 14 -1.365 11.277 0.014 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.368 13.438 -1.745 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.882 11.001 -2.278 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.765 10.910 -0.767 1.00 0.00 H new ATOM 194 N GLY A 15 -2.529 13.554 1.292 1.00 0.00 N ATOM 195 CA GLY A 15 -3.120 14.087 2.497 1.00 0.00 C ATOM 196 C GLY A 15 -3.269 13.027 3.569 1.00 0.00 C ATOM 197 O GLY A 15 -2.941 11.859 3.341 1.00 0.00 O ATOM 0 H GLY A 15 -1.530 13.357 1.355 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.502 14.901 2.875 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.098 14.510 2.266 1.00 0.00 H new ATOM 201 N ALA A 16 -3.753 13.432 4.739 1.00 0.00 N ATOM 202 CA ALA A 16 -3.960 12.519 5.867 1.00 0.00 C ATOM 203 C ALA A 16 -4.871 11.345 5.503 1.00 0.00 C ATOM 204 O ALA A 16 -4.680 10.227 5.992 1.00 0.00 O ATOM 205 CB ALA A 16 -4.523 13.274 7.058 1.00 0.00 C ATOM 0 H ALA A 16 -4.013 14.398 4.936 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.987 12.103 6.130 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.672 12.584 7.889 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.825 14.056 7.356 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.477 13.725 6.785 1.00 0.00 H new ATOM 211 N LEU A 17 -5.851 11.592 4.642 1.00 0.00 N ATOM 212 CA LEU A 17 -6.763 10.538 4.218 1.00 0.00 C ATOM 213 C LEU A 17 -6.026 9.601 3.270 1.00 0.00 C ATOM 214 O LEU A 17 -6.218 8.390 3.301 1.00 0.00 O ATOM 215 CB LEU A 17 -8.006 11.135 3.533 1.00 0.00 C ATOM 216 CG LEU A 17 -9.346 10.413 3.787 1.00 0.00 C ATOM 217 CD1 LEU A 17 -9.306 8.973 3.305 1.00 0.00 C ATOM 218 CD2 LEU A 17 -9.714 10.474 5.263 1.00 0.00 C ATOM 0 H LEU A 17 -6.033 12.506 4.227 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.103 9.980 5.091 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.110 12.171 3.857 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.827 11.154 2.458 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.114 10.931 3.213 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.267 8.497 3.501 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.103 8.953 2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.520 8.434 3.834 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.662 9.960 5.423 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.935 9.991 5.853 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.809 11.515 5.571 1.00 0.00 H new ATOM 230 N GLY A 18 -5.163 10.177 2.443 1.00 0.00 N ATOM 231 CA GLY A 18 -4.345 9.389 1.541 1.00 0.00 C ATOM 232 C GLY A 18 -3.464 8.420 2.298 1.00 0.00 C ATOM 233 O GLY A 18 -3.241 7.297 1.853 1.00 0.00 O ATOM 0 H GLY A 18 -5.014 11.184 2.381 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.987 8.838 0.853 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.725 10.052 0.937 1.00 0.00 H new ATOM 237 N ALA A 19 -2.971 8.863 3.455 1.00 0.00 N ATOM 238 CA ALA A 19 -2.134 8.043 4.305 1.00 0.00 C ATOM 239 C ALA A 19 -2.925 6.864 4.793 1.00 0.00 C ATOM 240 O ALA A 19 -2.394 5.775 4.996 1.00 0.00 O ATOM 241 CB ALA A 19 -1.600 8.856 5.473 1.00 0.00 C ATOM 0 H ALA A 19 -3.145 9.799 3.821 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.279 7.685 3.731 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.973 8.223 6.101 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.010 9.691 5.095 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.434 9.238 6.062 1.00 0.00 H new ATOM 247 N LYS A 20 -4.214 7.090 4.955 1.00 0.00 N ATOM 248 CA LYS A 20 -5.107 6.079 5.423 1.00 0.00 C ATOM 249 C LYS A 20 -5.349 5.061 4.336 1.00 0.00 C ATOM 250 O LYS A 20 -5.295 3.859 4.573 1.00 0.00 O ATOM 251 CB LYS A 20 -6.429 6.695 5.864 1.00 0.00 C ATOM 252 CG LYS A 20 -7.248 5.783 6.741 1.00 0.00 C ATOM 253 CD LYS A 20 -6.447 5.370 7.952 1.00 0.00 C ATOM 254 CE LYS A 20 -5.985 6.573 8.744 1.00 0.00 C ATOM 255 NZ LYS A 20 -5.290 6.179 9.993 1.00 0.00 N ATOM 0 H LYS A 20 -4.661 7.986 4.762 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.652 5.584 6.281 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.229 7.622 6.402 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.012 6.959 4.981 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.160 6.290 7.055 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.552 4.900 6.178 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.053 4.724 8.588 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.582 4.786 7.637 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.315 7.176 8.131 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.844 7.198 8.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.079 7.028 10.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.900 5.541 10.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.402 5.691 9.757 1.00 0.00 H new ATOM 269 N VAL A 21 -5.612 5.554 3.146 1.00 0.00 N ATOM 270 CA VAL A 21 -5.832 4.703 2.001 1.00 0.00 C ATOM 271 C VAL A 21 -4.581 3.883 1.714 1.00 0.00 C ATOM 272 O VAL A 21 -4.655 2.678 1.466 1.00 0.00 O ATOM 273 CB VAL A 21 -6.198 5.541 0.758 1.00 0.00 C ATOM 274 CG1 VAL A 21 -6.511 4.641 -0.421 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.372 6.459 1.066 1.00 0.00 C ATOM 0 H VAL A 21 -5.679 6.552 2.947 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.662 4.034 2.227 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.340 6.159 0.492 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.767 5.252 -1.287 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.639 4.029 -0.653 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.352 3.994 -0.172 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.619 7.044 0.180 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.235 5.861 1.358 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.104 7.131 1.881 1.00 0.00 H new ATOM 285 N ALA A 22 -3.438 4.549 1.768 1.00 0.00 N ATOM 286 CA ALA A 22 -2.154 3.912 1.548 1.00 0.00 C ATOM 287 C ALA A 22 -1.921 2.785 2.545 1.00 0.00 C ATOM 288 O ALA A 22 -1.665 1.644 2.154 1.00 0.00 O ATOM 289 CB ALA A 22 -1.035 4.940 1.649 1.00 0.00 C ATOM 0 H ALA A 22 -3.377 5.548 1.966 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.157 3.483 0.546 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.075 4.451 1.482 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.183 5.714 0.896 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.044 5.392 2.641 1.00 0.00 H new ATOM 295 N GLN A 23 -2.022 3.107 3.831 1.00 0.00 N ATOM 296 CA GLN A 23 -1.789 2.126 4.877 1.00 0.00 C ATOM 297 C GLN A 23 -2.793 0.982 4.788 1.00 0.00 C ATOM 298 O GLN A 23 -2.429 -0.173 4.933 1.00 0.00 O ATOM 299 CB GLN A 23 -1.818 2.775 6.269 1.00 0.00 C ATOM 300 CG GLN A 23 -3.204 3.108 6.782 1.00 0.00 C ATOM 301 CD GLN A 23 -3.176 3.811 8.118 1.00 0.00 C ATOM 302 OE1 GLN A 23 -3.118 5.037 8.189 1.00 0.00 O ATOM 303 NE2 GLN A 23 -3.239 3.047 9.182 1.00 0.00 N ATOM 0 H GLN A 23 -2.263 4.038 4.170 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.792 1.713 4.725 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.334 2.104 6.978 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.226 3.690 6.241 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.715 3.739 6.054 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.785 2.190 6.871 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.286 2.033 9.080 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.241 3.467 10.112 1.00 0.00 H new ATOM 312 N ALA A 24 -4.052 1.311 4.510 1.00 0.00 N ATOM 313 CA ALA A 24 -5.108 0.306 4.426 1.00 0.00 C ATOM 314 C ALA A 24 -4.837 -0.672 3.302 1.00 0.00 C ATOM 315 O ALA A 24 -4.909 -1.895 3.491 1.00 0.00 O ATOM 316 CB ALA A 24 -6.460 0.975 4.225 1.00 0.00 C ATOM 0 H ALA A 24 -4.366 2.266 4.339 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.124 -0.248 5.365 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.237 0.213 4.164 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.666 1.638 5.065 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.446 1.554 3.301 1.00 0.00 H new ATOM 322 N ALA A 25 -4.516 -0.135 2.138 1.00 0.00 N ATOM 323 CA ALA A 25 -4.209 -0.947 0.978 1.00 0.00 C ATOM 324 C ALA A 25 -2.962 -1.780 1.228 1.00 0.00 C ATOM 325 O ALA A 25 -2.862 -2.920 0.777 1.00 0.00 O ATOM 326 CB ALA A 25 -4.024 -0.070 -0.251 1.00 0.00 C ATOM 0 H ALA A 25 -4.461 0.870 1.973 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.046 -1.622 0.798 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.794 -0.696 -1.113 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.941 0.487 -0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.204 0.628 -0.080 1.00 0.00 H new ATOM 332 N CYS A 26 -2.029 -1.215 1.981 1.00 0.00 N ATOM 333 CA CYS A 26 -0.768 -1.869 2.259 1.00 0.00 C ATOM 334 C CYS A 26 -0.954 -3.017 3.253 1.00 0.00 C ATOM 335 O CYS A 26 -0.605 -4.158 2.959 1.00 0.00 O ATOM 336 CB CYS A 26 0.243 -0.853 2.802 1.00 0.00 C ATOM 337 SG CYS A 26 1.943 -1.484 2.930 1.00 0.00 S ATOM 0 H CYS A 26 -2.128 -0.296 2.412 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.386 -2.287 1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.241 0.025 2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.085 -0.523 3.788 1.00 0.00 H new ATOM 342 N ILE A 27 -1.545 -2.712 4.412 1.00 0.00 N ATOM 343 CA ILE A 27 -1.751 -3.702 5.471 1.00 0.00 C ATOM 344 C ILE A 27 -2.504 -4.916 4.944 1.00 0.00 C ATOM 345 O ILE A 27 -2.043 -6.050 5.095 1.00 0.00 O ATOM 346 CB ILE A 27 -2.537 -3.095 6.668 1.00 0.00 C ATOM 347 CG1 ILE A 27 -1.788 -1.895 7.256 1.00 0.00 C ATOM 348 CG2 ILE A 27 -2.779 -4.147 7.743 1.00 0.00 C ATOM 349 CD1 ILE A 27 -2.571 -1.137 8.306 1.00 0.00 C ATOM 0 H ILE A 27 -1.891 -1.780 4.641 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.764 -4.011 5.815 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.503 -2.751 6.298 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.853 -2.243 7.695 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.526 -1.211 6.448 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.330 -3.701 8.571 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.358 -4.970 7.323 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.822 -4.524 8.105 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.974 -0.303 8.674 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.494 -0.757 7.868 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.810 -1.804 9.134 1.00 0.00 H new ATOM 361 N SER A 28 -3.640 -4.678 4.305 1.00 0.00 N ATOM 362 CA SER A 28 -4.445 -5.763 3.772 1.00 0.00 C ATOM 363 C SER A 28 -3.662 -6.580 2.741 1.00 0.00 C ATOM 364 O SER A 28 -3.637 -7.812 2.805 1.00 0.00 O ATOM 365 CB SER A 28 -5.739 -5.223 3.170 1.00 0.00 C ATOM 366 OG SER A 28 -5.476 -4.217 2.201 1.00 0.00 O ATOM 0 H SER A 28 -4.023 -3.746 4.144 1.00 0.00 H new ATOM 0 HA SER A 28 -4.701 -6.430 4.596 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.296 -6.038 2.709 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.368 -4.814 3.961 1.00 0.00 H new ATOM 0 HG SER A 28 -5.413 -3.345 2.644 1.00 0.00 H new ATOM 372 N SER A 29 -2.987 -5.888 1.824 1.00 0.00 N ATOM 373 CA SER A 29 -2.217 -6.543 0.779 1.00 0.00 C ATOM 374 C SER A 29 -1.103 -7.395 1.390 1.00 0.00 C ATOM 375 O SER A 29 -0.764 -8.466 0.874 1.00 0.00 O ATOM 376 CB SER A 29 -1.628 -5.500 -0.179 1.00 0.00 C ATOM 377 OG SER A 29 -1.134 -6.099 -1.367 1.00 0.00 O ATOM 0 H SER A 29 -2.961 -4.869 1.788 1.00 0.00 H new ATOM 0 HA SER A 29 -2.882 -7.198 0.216 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.393 -4.766 -0.432 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.822 -4.962 0.320 1.00 0.00 H new ATOM 0 HG SER A 29 -0.768 -5.406 -1.955 1.00 0.00 H new ATOM 383 N CYS A 30 -0.546 -6.917 2.494 1.00 0.00 N ATOM 384 CA CYS A 30 0.503 -7.623 3.182 1.00 0.00 C ATOM 385 C CYS A 30 -0.028 -8.907 3.792 1.00 0.00 C ATOM 386 O CYS A 30 0.571 -9.966 3.653 1.00 0.00 O ATOM 387 CB CYS A 30 1.139 -6.725 4.235 1.00 0.00 C ATOM 388 SG CYS A 30 2.102 -5.356 3.526 1.00 0.00 S ATOM 0 H CYS A 30 -0.813 -6.034 2.928 1.00 0.00 H new ATOM 0 HA CYS A 30 1.275 -7.896 2.463 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.357 -6.317 4.875 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.789 -7.326 4.871 1.00 0.00 H new ATOM 393 N LYS A 31 -1.161 -8.810 4.449 1.00 0.00 N ATOM 394 CA LYS A 31 -1.791 -9.968 5.062 1.00 0.00 C ATOM 395 C LYS A 31 -2.083 -11.049 4.022 1.00 0.00 C ATOM 396 O LYS A 31 -1.910 -12.240 4.289 1.00 0.00 O ATOM 397 CB LYS A 31 -3.074 -9.540 5.754 1.00 0.00 C ATOM 398 CG LYS A 31 -2.858 -8.436 6.775 1.00 0.00 C ATOM 399 CD LYS A 31 -4.147 -7.699 7.088 1.00 0.00 C ATOM 400 CE LYS A 31 -4.946 -8.358 8.209 1.00 0.00 C ATOM 401 NZ LYS A 31 -5.357 -9.751 7.890 1.00 0.00 N ATOM 0 H LYS A 31 -1.672 -7.936 4.576 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.106 -10.390 5.798 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.788 -9.199 5.004 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.519 -10.403 6.249 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.451 -8.863 7.692 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.118 -7.730 6.397 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.914 -6.672 7.369 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.761 -7.652 6.189 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.348 -8.361 9.120 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.835 -7.761 8.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.206 -9.997 8.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.567 -9.827 6.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.586 -10.405 8.134 1.00 0.00 H new ATOM 415 N PHE A 32 -2.519 -10.628 2.842 1.00 0.00 N ATOM 416 CA PHE A 32 -2.815 -11.546 1.752 1.00 0.00 C ATOM 417 C PHE A 32 -1.583 -12.343 1.295 1.00 0.00 C ATOM 418 O PHE A 32 -1.711 -13.476 0.833 1.00 0.00 O ATOM 419 CB PHE A 32 -3.419 -10.790 0.576 1.00 0.00 C ATOM 420 CG PHE A 32 -4.882 -10.492 0.740 1.00 0.00 C ATOM 421 CD1 PHE A 32 -5.804 -11.522 0.804 1.00 0.00 C ATOM 422 CD2 PHE A 32 -5.334 -9.188 0.824 1.00 0.00 C ATOM 423 CE1 PHE A 32 -7.149 -11.255 0.952 1.00 0.00 C ATOM 424 CE2 PHE A 32 -6.679 -8.914 0.972 1.00 0.00 C ATOM 425 CZ PHE A 32 -7.588 -9.950 1.036 1.00 0.00 C ATOM 0 H PHE A 32 -2.676 -9.646 2.615 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.537 -12.268 2.133 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.879 -9.853 0.441 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.275 -11.374 -0.333 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.467 -12.546 0.737 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.626 -8.374 0.773 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -7.859 -12.068 1.002 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -7.019 -7.891 1.038 1.00 0.00 H new ATOM 0 HZ PHE A 32 -8.641 -9.740 1.152 1.00 0.00 H new ATOM 435 N GLN A 33 -0.402 -11.751 1.425 1.00 0.00 N ATOM 436 CA GLN A 33 0.840 -12.419 1.019 1.00 0.00 C ATOM 437 C GLN A 33 1.543 -13.048 2.223 1.00 0.00 C ATOM 438 O GLN A 33 2.737 -13.360 2.174 1.00 0.00 O ATOM 439 CB GLN A 33 1.767 -11.437 0.294 1.00 0.00 C ATOM 440 CG GLN A 33 2.126 -10.211 1.104 1.00 0.00 C ATOM 441 CD GLN A 33 2.878 -9.177 0.298 1.00 0.00 C ATOM 442 OE1 GLN A 33 4.102 -9.203 0.217 1.00 0.00 O ATOM 443 NE2 GLN A 33 2.150 -8.256 -0.296 1.00 0.00 N ATOM 0 H GLN A 33 -0.272 -10.814 1.806 1.00 0.00 H new ATOM 0 HA GLN A 33 0.584 -13.221 0.327 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.684 -11.957 0.017 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.289 -11.119 -0.632 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.215 -9.764 1.501 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.732 -10.510 1.959 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.134 -8.270 -0.203 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.601 -7.528 -0.849 1.00 0.00 H new ATOM 452 N ASN A 34 0.777 -13.225 3.296 1.00 0.00 N ATOM 453 CA ASN A 34 1.245 -13.853 4.536 1.00 0.00 C ATOM 454 C ASN A 34 2.216 -12.954 5.293 1.00 0.00 C ATOM 455 O ASN A 34 3.308 -13.373 5.695 1.00 0.00 O ATOM 456 CB ASN A 34 1.870 -15.238 4.281 1.00 0.00 C ATOM 457 CG ASN A 34 2.071 -16.026 5.568 1.00 0.00 C ATOM 458 OD1 ASN A 34 1.322 -15.861 6.534 1.00 0.00 O ATOM 459 ND2 ASN A 34 3.081 -16.877 5.595 1.00 0.00 N ATOM 0 H ASN A 34 -0.200 -12.934 3.333 1.00 0.00 H new ATOM 0 HA ASN A 34 0.365 -13.998 5.162 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.229 -15.805 3.607 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.830 -15.114 3.779 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.263 -17.426 6.435 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.678 -16.986 4.775 1.00 0.00 H new ATOM 466 N CYS A 35 1.824 -11.713 5.467 1.00 0.00 N ATOM 467 CA CYS A 35 2.585 -10.777 6.257 1.00 0.00 C ATOM 468 C CYS A 35 1.746 -10.292 7.422 1.00 0.00 C ATOM 469 O CYS A 35 0.556 -10.009 7.261 1.00 0.00 O ATOM 470 CB CYS A 35 3.041 -9.599 5.409 1.00 0.00 C ATOM 471 SG CYS A 35 4.329 -10.003 4.193 1.00 0.00 S ATOM 0 H CYS A 35 0.970 -11.326 5.065 1.00 0.00 H new ATOM 0 HA CYS A 35 3.472 -11.282 6.639 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.178 -9.190 4.884 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.414 -8.815 6.068 1.00 0.00 H new ATOM 0 HG CYS A 35 4.211 -9.222 3.160 1.00 0.00 H new ATOM 476 N GLY A 36 2.357 -10.228 8.592 1.00 0.00 N ATOM 477 CA GLY A 36 1.656 -9.795 9.794 1.00 0.00 C ATOM 478 C GLY A 36 1.031 -8.424 9.645 1.00 0.00 C ATOM 479 O GLY A 36 -0.095 -8.195 10.083 1.00 0.00 O ATOM 0 H GLY A 36 3.337 -10.470 8.738 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.879 -10.519 10.037 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.353 -9.783 10.632 1.00 0.00 H new ATOM 483 N THR A 37 1.756 -7.521 9.027 1.00 0.00 N ATOM 484 CA THR A 37 1.257 -6.185 8.821 1.00 0.00 C ATOM 485 C THR A 37 1.992 -5.495 7.678 1.00 0.00 C ATOM 486 O THR A 37 2.887 -6.079 7.055 1.00 0.00 O ATOM 487 CB THR A 37 1.356 -5.337 10.125 1.00 0.00 C ATOM 488 OG1 THR A 37 0.694 -4.071 9.956 1.00 0.00 O ATOM 489 CG2 THR A 37 2.810 -5.108 10.519 1.00 0.00 C ATOM 0 H THR A 37 2.692 -7.689 8.659 1.00 0.00 H new ATOM 0 HA THR A 37 0.204 -6.267 8.550 1.00 0.00 H new ATOM 0 HB THR A 37 0.863 -5.894 10.922 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.764 -3.552 10.784 1.00 0.00 H new ATOM 0 HG21 THR A 37 2.850 -4.514 11.432 1.00 0.00 H new ATOM 0 HG22 THR A 37 3.296 -6.068 10.689 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.325 -4.578 9.718 1.00 0.00 H new ATOM 497 N GLY A 38 1.614 -4.267 7.416 1.00 0.00 N ATOM 498 CA GLY A 38 2.210 -3.510 6.359 1.00 0.00 C ATOM 499 C GLY A 38 2.196 -2.039 6.653 1.00 0.00 C ATOM 500 O GLY A 38 1.322 -1.558 7.369 1.00 0.00 O ATOM 0 H GLY A 38 0.886 -3.772 7.932 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.238 -3.841 6.209 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.675 -3.700 5.429 1.00 0.00 H new ATOM 504 N HIS A 39 3.162 -1.325 6.128 1.00 0.00 N ATOM 505 CA HIS A 39 3.222 0.106 6.308 1.00 0.00 C ATOM 506 C HIS A 39 3.881 0.741 5.106 1.00 0.00 C ATOM 507 O HIS A 39 4.706 0.121 4.436 1.00 0.00 O ATOM 508 CB HIS A 39 3.957 0.494 7.620 1.00 0.00 C ATOM 509 CG HIS A 39 5.459 0.352 7.589 1.00 0.00 C ATOM 510 ND1 HIS A 39 6.134 -0.720 8.134 1.00 0.00 N ATOM 511 CD2 HIS A 39 6.413 1.178 7.098 1.00 0.00 C ATOM 512 CE1 HIS A 39 7.434 -0.541 7.980 1.00 0.00 C ATOM 513 NE2 HIS A 39 7.625 0.599 7.354 1.00 0.00 N ATOM 0 H HIS A 39 3.922 -1.714 5.569 1.00 0.00 H new ATOM 0 HA HIS A 39 2.203 0.483 6.397 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.712 1.528 7.861 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.568 -0.123 8.430 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.247 2.120 6.597 1.00 0.00 H new ATOM 0 HE1 HIS A 39 8.208 -1.217 8.312 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.532 0.989 7.100 1.00 0.00 H new ATOM 522 N CYS A 40 3.532 1.959 4.834 1.00 0.00 N ATOM 523 CA CYS A 40 4.083 2.647 3.702 1.00 0.00 C ATOM 524 C CYS A 40 5.403 3.293 4.060 1.00 0.00 C ATOM 525 O CYS A 40 5.503 4.032 5.044 1.00 0.00 O ATOM 526 CB CYS A 40 3.099 3.675 3.196 1.00 0.00 C ATOM 527 SG CYS A 40 1.491 2.965 2.747 1.00 0.00 S ATOM 0 H CYS A 40 2.865 2.503 5.382 1.00 0.00 H new ATOM 0 HA CYS A 40 4.270 1.925 2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.952 4.436 3.963 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.523 4.177 2.326 1.00 0.00 H new ATOM 532 N GLU A 41 6.415 3.006 3.270 1.00 0.00 N ATOM 533 CA GLU A 41 7.734 3.534 3.511 1.00 0.00 C ATOM 534 C GLU A 41 8.327 4.041 2.204 1.00 0.00 C ATOM 535 O GLU A 41 8.135 3.427 1.153 1.00 0.00 O ATOM 536 CB GLU A 41 8.620 2.443 4.117 1.00 0.00 C ATOM 537 CG GLU A 41 9.845 2.960 4.839 1.00 0.00 C ATOM 538 CD GLU A 41 10.483 1.905 5.708 1.00 0.00 C ATOM 539 OE1 GLU A 41 9.991 1.685 6.837 1.00 0.00 O ATOM 540 OE2 GLU A 41 11.471 1.289 5.280 1.00 0.00 O ATOM 0 H GLU A 41 6.345 2.404 2.449 1.00 0.00 H new ATOM 0 HA GLU A 41 7.675 4.366 4.213 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.024 1.854 4.814 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.939 1.769 3.322 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.572 3.315 4.109 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.568 3.816 5.454 1.00 0.00 H new ATOM 547 N ARG A 42 9.024 5.160 2.255 1.00 0.00 N ATOM 548 CA ARG A 42 9.616 5.720 1.063 1.00 0.00 C ATOM 549 C ARG A 42 11.015 5.212 0.866 1.00 0.00 C ATOM 550 O ARG A 42 11.876 5.358 1.732 1.00 0.00 O ATOM 551 CB ARG A 42 9.610 7.244 1.093 1.00 0.00 C ATOM 552 CG ARG A 42 8.241 7.845 0.883 1.00 0.00 C ATOM 553 CD ARG A 42 8.300 9.356 0.807 1.00 0.00 C ATOM 554 NE ARG A 42 8.791 9.821 -0.493 1.00 0.00 N ATOM 555 CZ ARG A 42 9.085 11.101 -0.773 1.00 0.00 C ATOM 556 NH1 ARG A 42 9.012 12.030 0.177 1.00 0.00 N ATOM 557 NH2 ARG A 42 9.454 11.445 -2.004 1.00 0.00 N ATOM 0 H ARG A 42 9.192 5.695 3.107 1.00 0.00 H new ATOM 0 HA ARG A 42 9.005 5.397 0.220 1.00 0.00 H new ATOM 0 HB2 ARG A 42 10.003 7.582 2.052 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.284 7.617 0.322 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.807 7.451 -0.036 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.583 7.547 1.699 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.307 9.767 0.988 1.00 0.00 H new ATOM 0 HD3 ARG A 42 8.950 9.734 1.596 1.00 0.00 H new ATOM 0 HE ARG A 42 8.917 9.129 -1.232 1.00 0.00 H new ATOM 0 HH11 ARG A 42 8.732 11.771 1.123 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.236 13.001 -0.041 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.514 10.736 -2.735 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.677 12.417 -2.217 1.00 0.00 H new ATOM 571 N ARG A 43 11.229 4.606 -0.269 1.00 0.00 N ATOM 572 CA ARG A 43 12.517 4.066 -0.629 1.00 0.00 C ATOM 573 C ARG A 43 13.159 4.961 -1.664 1.00 0.00 C ATOM 574 O ARG A 43 12.814 4.893 -2.850 1.00 0.00 O ATOM 575 CB ARG A 43 12.363 2.653 -1.200 1.00 0.00 C ATOM 576 CG ARG A 43 11.702 1.655 -0.260 1.00 0.00 C ATOM 577 CD ARG A 43 12.534 1.425 0.988 1.00 0.00 C ATOM 578 NE ARG A 43 12.072 0.260 1.744 1.00 0.00 N ATOM 579 CZ ARG A 43 12.760 -0.315 2.732 1.00 0.00 C ATOM 580 NH1 ARG A 43 13.910 0.211 3.134 1.00 0.00 N ATOM 581 NH2 ARG A 43 12.292 -1.414 3.314 1.00 0.00 N ATOM 0 H ARG A 43 10.509 4.470 -0.979 1.00 0.00 H new ATOM 0 HA ARG A 43 13.144 4.017 0.261 1.00 0.00 H new ATOM 0 HB2 ARG A 43 11.778 2.709 -2.118 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.349 2.277 -1.472 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.715 2.020 0.023 1.00 0.00 H new ATOM 0 HG3 ARG A 43 11.555 0.708 -0.779 1.00 0.00 H new ATOM 0 HD2 ARG A 43 13.578 1.285 0.708 1.00 0.00 H new ATOM 0 HD3 ARG A 43 12.490 2.310 1.622 1.00 0.00 H new ATOM 0 HE ARG A 43 11.165 -0.138 1.500 1.00 0.00 H new ATOM 0 HH11 ARG A 43 14.268 1.055 2.688 1.00 0.00 H new ATOM 0 HH12 ARG A 43 14.436 -0.229 3.889 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.407 -1.817 3.005 1.00 0.00 H new ATOM 0 HH22 ARG A 43 12.817 -1.854 4.069 1.00 0.00 H new ATOM 595 N GLY A 44 14.059 5.820 -1.220 1.00 0.00 N ATOM 596 CA GLY A 44 14.715 6.739 -2.126 1.00 0.00 C ATOM 597 C GLY A 44 13.721 7.631 -2.831 1.00 0.00 C ATOM 598 O GLY A 44 13.709 7.717 -4.061 1.00 0.00 O ATOM 0 H GLY A 44 14.349 5.899 -0.245 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.425 7.352 -1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 44 15.287 6.177 -2.864 1.00 0.00 H new ATOM 602 N GLY A 45 12.884 8.295 -2.052 1.00 0.00 N ATOM 603 CA GLY A 45 11.863 9.156 -2.606 1.00 0.00 C ATOM 604 C GLY A 45 10.637 8.412 -3.098 1.00 0.00 C ATOM 605 O GLY A 45 9.563 8.993 -3.206 1.00 0.00 O ATOM 0 H GLY A 45 12.895 8.252 -1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.559 9.878 -1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 45 12.289 9.723 -3.434 1.00 0.00 H new ATOM 609 N ARG A 46 10.782 7.137 -3.367 1.00 0.00 N ATOM 610 CA ARG A 46 9.696 6.361 -3.931 1.00 0.00 C ATOM 611 C ARG A 46 8.844 5.717 -2.853 1.00 0.00 C ATOM 612 O ARG A 46 9.298 4.812 -2.155 1.00 0.00 O ATOM 613 CB ARG A 46 10.245 5.304 -4.877 1.00 0.00 C ATOM 614 CG ARG A 46 11.096 5.883 -5.991 1.00 0.00 C ATOM 615 CD ARG A 46 10.296 6.833 -6.863 1.00 0.00 C ATOM 616 NE ARG A 46 11.077 7.324 -7.994 1.00 0.00 N ATOM 617 CZ ARG A 46 10.621 8.178 -8.908 1.00 0.00 C ATOM 618 NH1 ARG A 46 9.408 8.702 -8.790 1.00 0.00 N ATOM 619 NH2 ARG A 46 11.387 8.528 -9.927 1.00 0.00 N ATOM 0 H ARG A 46 11.641 6.611 -3.205 1.00 0.00 H new ATOM 0 HA ARG A 46 9.055 7.043 -4.489 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.840 4.590 -4.308 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.414 4.750 -5.314 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.948 6.410 -5.563 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.496 5.075 -6.603 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.405 6.324 -7.231 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.956 7.677 -6.263 1.00 0.00 H new ATOM 0 HE ARG A 46 12.036 6.991 -8.091 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.819 8.451 -7.996 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.064 9.356 -9.493 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.328 8.144 -10.013 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.037 9.182 -10.627 1.00 0.00 H new ATOM 633 N PRO A 47 7.596 6.174 -2.694 1.00 0.00 N ATOM 634 CA PRO A 47 6.678 5.604 -1.717 1.00 0.00 C ATOM 635 C PRO A 47 6.367 4.164 -2.060 1.00 0.00 C ATOM 636 O PRO A 47 5.980 3.865 -3.171 1.00 0.00 O ATOM 637 CB PRO A 47 5.421 6.468 -1.851 1.00 0.00 C ATOM 638 CG PRO A 47 5.515 7.086 -3.199 1.00 0.00 C ATOM 639 CD PRO A 47 6.976 7.268 -3.464 1.00 0.00 C ATOM 0 HA PRO A 47 7.085 5.600 -0.706 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.517 5.866 -1.756 1.00 0.00 H new ATOM 0 HB3 PRO A 47 5.381 7.228 -1.071 1.00 0.00 H new ATOM 0 HG2 PRO A 47 5.057 6.447 -3.955 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.990 8.041 -3.229 1.00 0.00 H new ATOM 0 HD2 PRO A 47 7.205 7.193 -4.527 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.327 8.245 -3.131 1.00 0.00 H new ATOM 647 N THR A 48 6.579 3.272 -1.131 1.00 0.00 N ATOM 648 CA THR A 48 6.336 1.876 -1.387 1.00 0.00 C ATOM 649 C THR A 48 5.639 1.222 -0.194 1.00 0.00 C ATOM 650 O THR A 48 5.735 1.706 0.935 1.00 0.00 O ATOM 651 CB THR A 48 7.669 1.145 -1.681 1.00 0.00 C ATOM 652 OG1 THR A 48 8.486 1.960 -2.540 1.00 0.00 O ATOM 653 CG2 THR A 48 7.421 -0.190 -2.365 1.00 0.00 C ATOM 0 H THR A 48 6.918 3.484 -0.193 1.00 0.00 H new ATOM 0 HA THR A 48 5.686 1.797 -2.258 1.00 0.00 H new ATOM 0 HB THR A 48 8.174 0.967 -0.732 1.00 0.00 H new ATOM 0 HG1 THR A 48 9.330 1.497 -2.724 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.374 -0.682 -2.560 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.812 -0.822 -1.719 1.00 0.00 H new ATOM 0 HG23 THR A 48 6.899 -0.025 -3.307 1.00 0.00 H new ATOM 661 N CYS A 49 4.925 0.147 -0.452 1.00 0.00 N ATOM 662 CA CYS A 49 4.267 -0.602 0.594 1.00 0.00 C ATOM 663 C CYS A 49 5.187 -1.698 1.074 1.00 0.00 C ATOM 664 O CYS A 49 5.423 -2.679 0.365 1.00 0.00 O ATOM 665 CB CYS A 49 2.956 -1.209 0.074 1.00 0.00 C ATOM 666 SG CYS A 49 2.210 -2.457 1.175 1.00 0.00 S ATOM 0 H CYS A 49 4.785 -0.230 -1.389 1.00 0.00 H new ATOM 0 HA CYS A 49 4.033 0.068 1.421 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.236 -0.406 -0.084 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.142 -1.666 -0.898 1.00 0.00 H new ATOM 671 N VAL A 50 5.738 -1.523 2.258 1.00 0.00 N ATOM 672 CA VAL A 50 6.636 -2.501 2.800 1.00 0.00 C ATOM 673 C VAL A 50 5.963 -3.254 3.940 1.00 0.00 C ATOM 674 O VAL A 50 5.414 -2.653 4.875 1.00 0.00 O ATOM 675 CB VAL A 50 7.987 -1.876 3.262 1.00 0.00 C ATOM 676 CG1 VAL A 50 8.639 -1.109 2.120 1.00 0.00 C ATOM 677 CG2 VAL A 50 7.801 -0.970 4.461 1.00 0.00 C ATOM 0 H VAL A 50 5.575 -0.713 2.856 1.00 0.00 H new ATOM 0 HA VAL A 50 6.877 -3.204 2.003 1.00 0.00 H new ATOM 0 HB VAL A 50 8.642 -2.695 3.559 1.00 0.00 H new ATOM 0 HG11 VAL A 50 9.581 -0.680 2.461 1.00 0.00 H new ATOM 0 HG12 VAL A 50 8.829 -1.787 1.288 1.00 0.00 H new ATOM 0 HG13 VAL A 50 7.974 -0.310 1.792 1.00 0.00 H new ATOM 0 HG21 VAL A 50 8.764 -0.553 4.755 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.118 -0.161 4.203 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.387 -1.544 5.290 1.00 0.00 H new ATOM 687 N CYS A 51 5.971 -4.550 3.845 1.00 0.00 N ATOM 688 CA CYS A 51 5.321 -5.371 4.831 1.00 0.00 C ATOM 689 C CYS A 51 6.264 -5.743 5.950 1.00 0.00 C ATOM 690 O CYS A 51 7.480 -5.781 5.771 1.00 0.00 O ATOM 691 CB CYS A 51 4.756 -6.618 4.182 1.00 0.00 C ATOM 692 SG CYS A 51 3.718 -6.282 2.731 1.00 0.00 S ATOM 0 H CYS A 51 6.423 -5.067 3.091 1.00 0.00 H new ATOM 0 HA CYS A 51 4.505 -4.792 5.264 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.580 -7.267 3.885 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.168 -7.165 4.919 1.00 0.00 H new ATOM 697 N SER A 52 5.704 -5.985 7.109 1.00 0.00 N ATOM 698 CA SER A 52 6.471 -6.383 8.256 1.00 0.00 C ATOM 699 C SER A 52 5.909 -7.680 8.821 1.00 0.00 C ATOM 700 O SER A 52 4.714 -7.969 8.654 1.00 0.00 O ATOM 701 CB SER A 52 6.446 -5.275 9.306 1.00 0.00 C ATOM 702 OG SER A 52 6.855 -4.038 8.734 1.00 0.00 O ATOM 0 H SER A 52 4.701 -5.911 7.281 1.00 0.00 H new ATOM 0 HA SER A 52 7.507 -6.553 7.963 1.00 0.00 H new ATOM 0 HB2 SER A 52 5.441 -5.178 9.717 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.105 -5.535 10.134 1.00 0.00 H new ATOM 0 HG SER A 52 6.832 -3.337 9.419 1.00 0.00 H new