USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 320 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 43 GLN : amide:sc= -6.48! C(o=-16!,f=-4.8!) USER MOD Set 1.2: A 53 GLN : amide:sc= -8.67! C(o=-16!,f=-4.8!) USER MOD Set 1.3: A 57 TYR OH : rot -70:sc= -0.598 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0216 USER MOD Single : A 10 HIS : no HE2:sc= 0.409 K(o=0.41,f=-2!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.848 X(o=-0.85,f=-0.89!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 3.968 -5.855 8.735 1.00 0.00 N ATOM 88 CA LEU A 6 2.881 -6.403 7.868 1.00 0.00 C ATOM 89 C LEU A 6 2.222 -5.252 7.101 1.00 0.00 C ATOM 90 O LEU A 6 1.632 -4.377 7.696 1.00 0.00 O ATOM 91 CB LEU A 6 1.822 -7.059 8.773 1.00 0.00 C ATOM 92 CG LEU A 6 2.021 -8.582 8.876 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.500 -8.926 9.126 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.172 -9.114 10.034 1.00 0.00 C ATOM 0 HA LEU A 6 3.291 -7.130 7.167 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.871 -6.618 9.769 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.827 -6.848 8.380 1.00 0.00 H new ATOM 0 HG LEU A 6 1.715 -9.043 7.937 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.615 -10.008 9.195 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.106 -8.548 8.302 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.828 -8.466 10.058 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.305 -10.193 10.117 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.484 -8.637 10.963 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.121 -8.891 9.847 1.00 0.00 H new ATOM 106 N CYS A 7 2.294 -5.253 5.792 1.00 0.00 N ATOM 107 CA CYS A 7 1.653 -4.157 5.000 1.00 0.00 C ATOM 108 C CYS A 7 0.784 -4.740 3.883 1.00 0.00 C ATOM 109 O CYS A 7 1.234 -5.508 3.057 1.00 0.00 O ATOM 110 CB CYS A 7 2.749 -3.278 4.403 1.00 0.00 C ATOM 111 SG CYS A 7 3.829 -2.700 5.737 1.00 0.00 S ATOM 0 H CYS A 7 2.769 -5.966 5.238 1.00 0.00 H new ATOM 0 HA CYS A 7 1.014 -3.563 5.654 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.325 -3.841 3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.308 -2.429 3.880 1.00 0.00 H new ATOM 116 N GLY A 8 -0.464 -4.353 3.856 1.00 0.00 N ATOM 117 CA GLY A 8 -1.399 -4.841 2.802 1.00 0.00 C ATOM 118 C GLY A 8 -1.586 -6.357 2.887 1.00 0.00 C ATOM 119 O GLY A 8 -1.750 -6.918 3.951 1.00 0.00 O ATOM 0 H GLY A 8 -0.880 -3.710 4.530 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.364 -4.346 2.911 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.013 -4.574 1.818 1.00 0.00 H new ATOM 123 N SER A 9 -1.584 -7.018 1.758 1.00 0.00 N ATOM 124 CA SER A 9 -1.783 -8.498 1.739 1.00 0.00 C ATOM 125 C SER A 9 -0.968 -9.160 2.850 1.00 0.00 C ATOM 126 O SER A 9 -1.353 -10.180 3.385 1.00 0.00 O ATOM 127 CB SER A 9 -1.333 -9.052 0.387 1.00 0.00 C ATOM 128 OG SER A 9 -1.884 -8.257 -0.655 1.00 0.00 O ATOM 0 H SER A 9 -1.452 -6.592 0.841 1.00 0.00 H new ATOM 0 HA SER A 9 -2.840 -8.713 1.898 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.245 -9.050 0.325 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.657 -10.087 0.280 1.00 0.00 H new ATOM 0 HG SER A 9 -1.595 -8.609 -1.523 1.00 0.00 H new ATOM 134 N HIS A 10 0.151 -8.599 3.205 1.00 0.00 N ATOM 135 CA HIS A 10 0.969 -9.218 4.280 1.00 0.00 C ATOM 136 C HIS A 10 0.166 -9.200 5.584 1.00 0.00 C ATOM 137 O HIS A 10 0.267 -10.091 6.403 1.00 0.00 O ATOM 138 CB HIS A 10 2.274 -8.423 4.444 1.00 0.00 C ATOM 139 CG HIS A 10 3.366 -9.319 4.956 1.00 0.00 C ATOM 140 ND1 HIS A 10 3.134 -10.291 5.917 1.00 0.00 N ATOM 141 CD2 HIS A 10 4.698 -9.411 4.638 1.00 0.00 C ATOM 142 CE1 HIS A 10 4.300 -10.922 6.141 1.00 0.00 C ATOM 143 NE2 HIS A 10 5.279 -10.423 5.387 1.00 0.00 N ATOM 0 H HIS A 10 0.533 -7.744 2.800 1.00 0.00 H new ATOM 0 HA HIS A 10 1.215 -10.249 4.024 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.567 -7.990 3.488 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.119 -7.594 5.135 1.00 0.00 H new ATOM 0 HD1 HIS A 10 2.243 -10.491 6.371 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.213 -8.792 3.918 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.427 -11.732 6.844 1.00 0.00 H new ATOM 151 N LEU A 11 -0.634 -8.187 5.774 1.00 0.00 N ATOM 152 CA LEU A 11 -1.449 -8.101 7.016 1.00 0.00 C ATOM 153 C LEU A 11 -2.562 -9.143 6.947 1.00 0.00 C ATOM 154 O LEU A 11 -2.733 -9.944 7.844 1.00 0.00 O ATOM 155 CB LEU A 11 -2.032 -6.679 7.128 1.00 0.00 C ATOM 156 CG LEU A 11 -2.848 -6.476 8.421 1.00 0.00 C ATOM 157 CD1 LEU A 11 -2.157 -7.113 9.643 1.00 0.00 C ATOM 158 CD2 LEU A 11 -3.051 -4.967 8.682 1.00 0.00 C ATOM 0 H LEU A 11 -0.758 -7.414 5.120 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.838 -8.300 7.897 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.219 -5.953 7.097 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.669 -6.482 6.266 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.811 -6.968 8.281 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.765 -6.947 10.532 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.041 -8.184 9.478 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.176 -6.659 9.784 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.628 -4.830 9.597 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.081 -4.483 8.789 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.588 -4.522 7.844 1.00 0.00 H new ATOM 170 N VAL A 12 -3.304 -9.156 5.880 1.00 0.00 N ATOM 171 CA VAL A 12 -4.386 -10.168 5.745 1.00 0.00 C ATOM 172 C VAL A 12 -3.761 -11.554 5.845 1.00 0.00 C ATOM 173 O VAL A 12 -4.085 -12.333 6.720 1.00 0.00 O ATOM 174 CB VAL A 12 -5.061 -10.002 4.373 1.00 0.00 C ATOM 175 CG1 VAL A 12 -6.077 -11.152 4.079 1.00 0.00 C ATOM 176 CG2 VAL A 12 -5.776 -8.648 4.353 1.00 0.00 C ATOM 0 H VAL A 12 -3.210 -8.511 5.095 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.131 -10.038 6.530 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.298 -10.047 3.596 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.531 -10.995 3.100 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.556 -12.109 4.088 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.855 -11.155 4.843 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.263 -8.508 3.388 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.525 -8.620 5.145 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.050 -7.851 4.512 1.00 0.00 H new ATOM 186 N GLU A 13 -2.875 -11.865 4.942 1.00 0.00 N ATOM 187 CA GLU A 13 -2.223 -13.204 4.955 1.00 0.00 C ATOM 188 C GLU A 13 -1.831 -13.579 6.381 1.00 0.00 C ATOM 189 O GLU A 13 -1.795 -14.737 6.729 1.00 0.00 O ATOM 190 CB GLU A 13 -0.975 -13.169 4.073 1.00 0.00 C ATOM 191 CG GLU A 13 -1.393 -12.961 2.615 1.00 0.00 C ATOM 192 CD GLU A 13 -0.192 -12.489 1.794 1.00 0.00 C ATOM 193 OE1 GLU A 13 0.278 -13.257 0.971 1.00 0.00 O ATOM 194 OE2 GLU A 13 0.238 -11.366 2.002 1.00 0.00 O ATOM 0 H GLU A 13 -2.572 -11.245 4.190 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.922 -13.947 4.571 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.312 -12.364 4.392 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.417 -14.100 4.174 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.784 -13.891 2.203 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.195 -12.225 2.559 1.00 0.00 H new ATOM 201 N ALA A 14 -1.544 -12.613 7.211 1.00 0.00 N ATOM 202 CA ALA A 14 -1.162 -12.932 8.615 1.00 0.00 C ATOM 203 C ALA A 14 -2.428 -13.072 9.469 1.00 0.00 C ATOM 204 O ALA A 14 -2.694 -14.116 10.029 1.00 0.00 O ATOM 205 CB ALA A 14 -0.286 -11.797 9.147 1.00 0.00 C ATOM 0 H ALA A 14 -1.558 -11.620 6.978 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.609 -13.871 8.656 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.004 -12.013 10.175 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.607 -11.707 8.529 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.844 -10.861 9.116 1.00 0.00 H new ATOM 211 N LEU A 15 -3.210 -12.028 9.574 1.00 0.00 N ATOM 212 CA LEU A 15 -4.456 -12.105 10.396 1.00 0.00 C ATOM 213 C LEU A 15 -5.210 -13.395 10.070 1.00 0.00 C ATOM 214 O LEU A 15 -5.802 -14.017 10.929 1.00 0.00 O ATOM 215 CB LEU A 15 -5.366 -10.912 10.072 1.00 0.00 C ATOM 216 CG LEU A 15 -4.849 -9.635 10.769 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.293 -8.386 9.993 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.416 -9.555 12.194 1.00 0.00 C ATOM 0 H LEU A 15 -3.040 -11.127 9.127 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.183 -12.089 11.451 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.402 -10.756 8.994 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.384 -11.125 10.397 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.760 -9.677 10.801 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.921 -7.494 10.496 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.892 -8.425 8.980 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.382 -8.352 9.951 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.048 -8.652 12.682 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.505 -9.527 12.151 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.098 -10.429 12.762 1.00 0.00 H new ATOM 230 N TYR A 16 -5.201 -13.791 8.831 1.00 0.00 N ATOM 231 CA TYR A 16 -5.922 -15.028 8.439 1.00 0.00 C ATOM 232 C TYR A 16 -5.486 -16.173 9.369 1.00 0.00 C ATOM 233 O TYR A 16 -6.295 -16.956 9.825 1.00 0.00 O ATOM 234 CB TYR A 16 -5.588 -15.329 6.964 1.00 0.00 C ATOM 235 CG TYR A 16 -5.644 -16.819 6.685 1.00 0.00 C ATOM 236 CD1 TYR A 16 -4.563 -17.456 6.063 1.00 0.00 C ATOM 237 CD2 TYR A 16 -6.771 -17.559 7.059 1.00 0.00 C ATOM 238 CE1 TYR A 16 -4.609 -18.831 5.814 1.00 0.00 C ATOM 239 CE2 TYR A 16 -6.819 -18.936 6.808 1.00 0.00 C ATOM 240 CZ TYR A 16 -5.737 -19.573 6.186 1.00 0.00 C ATOM 241 OH TYR A 16 -5.783 -20.930 5.941 1.00 0.00 O ATOM 0 H TYR A 16 -4.723 -13.308 8.070 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.001 -14.912 8.535 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.291 -14.808 6.315 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.594 -14.949 6.728 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.693 -16.885 5.775 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.604 -17.068 7.541 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.774 -19.321 5.335 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.690 -19.507 7.094 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.635 -21.292 6.262 1.00 0.00 H new ATOM 251 N LEU A 17 -4.217 -16.267 9.655 1.00 0.00 N ATOM 252 CA LEU A 17 -3.733 -17.350 10.556 1.00 0.00 C ATOM 253 C LEU A 17 -4.096 -16.991 11.994 1.00 0.00 C ATOM 254 O LEU A 17 -4.679 -17.772 12.720 1.00 0.00 O ATOM 255 CB LEU A 17 -2.207 -17.471 10.448 1.00 0.00 C ATOM 256 CG LEU A 17 -1.802 -18.088 9.093 1.00 0.00 C ATOM 257 CD1 LEU A 17 -1.748 -17.000 8.020 1.00 0.00 C ATOM 258 CD2 LEU A 17 -0.412 -18.721 9.215 1.00 0.00 C ATOM 0 H LEU A 17 -3.494 -15.640 9.303 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.195 -18.295 10.270 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.751 -16.487 10.556 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.828 -18.089 11.262 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.537 -18.843 8.816 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.461 -17.443 7.066 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.729 -16.535 7.924 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.015 -16.245 8.304 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.126 -19.157 8.258 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.312 -17.957 9.497 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.433 -19.500 9.977 1.00 0.00 H new ATOM 270 N VAL A 18 -3.751 -15.806 12.403 1.00 0.00 N ATOM 271 CA VAL A 18 -4.063 -15.364 13.790 1.00 0.00 C ATOM 272 C VAL A 18 -5.545 -15.623 14.084 1.00 0.00 C ATOM 273 O VAL A 18 -5.897 -16.275 15.047 1.00 0.00 O ATOM 274 CB VAL A 18 -3.781 -13.863 13.905 1.00 0.00 C ATOM 275 CG1 VAL A 18 -3.873 -13.426 15.361 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.377 -13.552 13.375 1.00 0.00 C ATOM 0 H VAL A 18 -3.262 -15.117 11.832 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.449 -15.915 14.502 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.521 -13.323 13.315 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.671 -12.357 15.434 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.874 -13.633 15.740 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.140 -13.975 15.953 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.185 -12.483 13.460 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.638 -14.101 13.958 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.309 -13.851 12.329 1.00 0.00 H new ATOM 286 N CYS A 19 -6.411 -15.103 13.261 1.00 0.00 N ATOM 287 CA CYS A 19 -7.876 -15.290 13.471 1.00 0.00 C ATOM 288 C CYS A 19 -8.311 -16.681 13.016 1.00 0.00 C ATOM 289 O CYS A 19 -9.333 -17.187 13.435 1.00 0.00 O ATOM 290 CB CYS A 19 -8.610 -14.239 12.645 1.00 0.00 C ATOM 291 SG CYS A 19 -7.790 -12.657 12.898 1.00 0.00 S ATOM 0 H CYS A 19 -6.164 -14.549 12.441 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.109 -15.186 14.531 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.599 -14.509 11.589 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.655 -14.179 12.948 1.00 0.00 H new ATOM 296 N GLY A 20 -7.558 -17.300 12.155 1.00 0.00 N ATOM 297 CA GLY A 20 -7.955 -18.650 11.675 1.00 0.00 C ATOM 298 C GLY A 20 -9.342 -18.560 11.033 1.00 0.00 C ATOM 299 O GLY A 20 -9.538 -17.866 10.056 1.00 0.00 O ATOM 0 H GLY A 20 -6.690 -16.933 11.764 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.229 -19.022 10.952 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.969 -19.356 12.505 1.00 0.00 H new ATOM 303 N GLU A 21 -10.307 -19.257 11.571 1.00 0.00 N ATOM 304 CA GLU A 21 -11.682 -19.211 10.988 1.00 0.00 C ATOM 305 C GLU A 21 -12.459 -18.015 11.550 1.00 0.00 C ATOM 306 O GLU A 21 -13.383 -17.526 10.931 1.00 0.00 O ATOM 307 CB GLU A 21 -12.422 -20.508 11.327 1.00 0.00 C ATOM 308 CG GLU A 21 -11.902 -21.642 10.440 1.00 0.00 C ATOM 309 CD GLU A 21 -12.661 -22.931 10.761 1.00 0.00 C ATOM 310 OE1 GLU A 21 -13.881 -22.894 10.757 1.00 0.00 O ATOM 311 OE2 GLU A 21 -12.010 -23.933 11.006 1.00 0.00 O ATOM 0 H GLU A 21 -10.204 -19.857 12.389 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.605 -19.103 9.906 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -12.276 -20.758 12.378 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.494 -20.377 11.177 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.031 -21.384 9.389 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.834 -21.786 10.604 1.00 0.00 H new ATOM 318 N ARG A 22 -12.107 -17.543 12.714 1.00 0.00 N ATOM 319 CA ARG A 22 -12.849 -16.385 13.293 1.00 0.00 C ATOM 320 C ARG A 22 -12.855 -15.235 12.287 1.00 0.00 C ATOM 321 O ARG A 22 -13.826 -14.517 12.156 1.00 0.00 O ATOM 322 CB ARG A 22 -12.170 -15.928 14.586 1.00 0.00 C ATOM 323 CG ARG A 22 -12.451 -16.948 15.698 1.00 0.00 C ATOM 324 CD ARG A 22 -11.728 -16.539 17.003 1.00 0.00 C ATOM 325 NE ARG A 22 -11.069 -17.734 17.623 1.00 0.00 N ATOM 326 CZ ARG A 22 -11.701 -18.874 17.747 1.00 0.00 C ATOM 327 NH1 ARG A 22 -11.074 -19.914 18.224 1.00 0.00 N ATOM 328 NH2 ARG A 22 -12.962 -18.970 17.425 1.00 0.00 N ATOM 0 H ARG A 22 -11.344 -17.905 13.286 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.873 -16.686 13.513 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.096 -15.830 14.430 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.541 -14.945 14.877 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.524 -17.015 15.876 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -12.117 -17.937 15.385 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.983 -15.773 16.790 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.442 -16.104 17.702 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.108 -17.657 17.955 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.095 -19.837 18.499 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.563 -20.804 18.322 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.462 -18.153 17.074 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -13.447 -19.862 17.524 1.00 0.00 H new ATOM 342 N GLY A 23 -11.782 -15.061 11.568 1.00 0.00 N ATOM 343 CA GLY A 23 -11.732 -13.964 10.561 1.00 0.00 C ATOM 344 C GLY A 23 -11.546 -12.614 11.260 1.00 0.00 C ATOM 345 O GLY A 23 -11.701 -12.491 12.457 1.00 0.00 O ATOM 0 H GLY A 23 -10.938 -15.630 11.634 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.912 -14.137 9.864 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.651 -13.955 9.976 1.00 0.00 H new ATOM 349 N PHE A 24 -11.221 -11.600 10.503 1.00 0.00 N ATOM 350 CA PHE A 24 -11.020 -10.233 11.075 1.00 0.00 C ATOM 351 C PHE A 24 -11.650 -9.225 10.117 1.00 0.00 C ATOM 352 O PHE A 24 -12.073 -9.581 9.034 1.00 0.00 O ATOM 353 CB PHE A 24 -9.527 -9.943 11.190 1.00 0.00 C ATOM 354 CG PHE A 24 -8.876 -10.212 9.858 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.697 -11.532 9.418 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.460 -9.143 9.058 1.00 0.00 C ATOM 357 CE1 PHE A 24 -8.103 -11.780 8.176 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.863 -9.393 7.817 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.688 -10.711 7.378 1.00 0.00 C ATOM 0 H PHE A 24 -11.084 -11.661 9.494 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.476 -10.166 12.063 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.366 -8.907 11.486 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.079 -10.569 11.962 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -9.018 -12.356 10.038 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.599 -8.127 9.397 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.966 -12.795 7.835 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.538 -8.570 7.198 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.230 -10.902 6.419 1.00 0.00 H new ATOM 369 N PHE A 25 -11.721 -7.975 10.496 1.00 0.00 N ATOM 370 CA PHE A 25 -12.326 -6.945 9.605 1.00 0.00 C ATOM 371 C PHE A 25 -11.223 -6.006 9.093 1.00 0.00 C ATOM 372 O PHE A 25 -10.526 -5.378 9.865 1.00 0.00 O ATOM 373 CB PHE A 25 -13.364 -6.166 10.417 1.00 0.00 C ATOM 374 CG PHE A 25 -12.670 -5.174 11.323 1.00 0.00 C ATOM 375 CD1 PHE A 25 -12.663 -3.822 10.988 1.00 0.00 C ATOM 376 CD2 PHE A 25 -12.025 -5.610 12.483 1.00 0.00 C ATOM 377 CE1 PHE A 25 -12.013 -2.895 11.809 1.00 0.00 C ATOM 378 CE2 PHE A 25 -11.374 -4.687 13.307 1.00 0.00 C ATOM 379 CZ PHE A 25 -11.367 -3.328 12.971 1.00 0.00 C ATOM 0 H PHE A 25 -11.383 -7.623 11.392 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.808 -7.409 8.745 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -14.046 -5.644 9.746 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.966 -6.855 11.010 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -13.162 -3.488 10.090 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -12.029 -6.658 12.743 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -12.010 -1.847 11.546 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.876 -5.023 14.204 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.864 -2.616 13.608 1.00 0.00 H new ATOM 389 N TYR A 26 -11.058 -5.905 7.800 1.00 0.00 N ATOM 390 CA TYR A 26 -10.000 -5.006 7.245 1.00 0.00 C ATOM 391 C TYR A 26 -10.607 -3.645 6.907 1.00 0.00 C ATOM 392 O TYR A 26 -11.804 -3.448 6.980 1.00 0.00 O ATOM 393 CB TYR A 26 -9.383 -5.609 5.976 1.00 0.00 C ATOM 394 CG TYR A 26 -8.009 -5.004 5.759 1.00 0.00 C ATOM 395 CD1 TYR A 26 -6.910 -5.542 6.431 1.00 0.00 C ATOM 396 CD2 TYR A 26 -7.835 -3.914 4.896 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.636 -5.003 6.244 1.00 0.00 C ATOM 398 CE2 TYR A 26 -6.558 -3.369 4.708 1.00 0.00 C ATOM 399 CZ TYR A 26 -5.458 -3.915 5.381 1.00 0.00 C ATOM 400 OH TYR A 26 -4.199 -3.380 5.195 1.00 0.00 O ATOM 0 H TYR A 26 -11.610 -6.406 7.103 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.219 -4.891 7.997 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -9.306 -6.692 6.073 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.022 -5.410 5.116 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.046 -6.380 7.099 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.684 -3.495 4.377 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.789 -5.425 6.764 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.422 -2.528 4.044 1.00 0.00 H new ATOM 0 HH TYR A 26 -4.251 -2.632 4.564 1.00 0.00 H new ATOM 583 N ARG A 38 -5.366 3.235 10.633 1.00 0.00 N ATOM 584 CA ARG A 38 -3.994 3.448 11.180 1.00 0.00 C ATOM 585 C ARG A 38 -3.838 2.662 12.481 1.00 0.00 C ATOM 586 O ARG A 38 -2.758 2.532 13.019 1.00 0.00 O ATOM 587 CB ARG A 38 -3.764 4.937 11.446 1.00 0.00 C ATOM 588 CG ARG A 38 -4.929 5.501 12.258 1.00 0.00 C ATOM 589 CD ARG A 38 -4.538 6.868 12.822 1.00 0.00 C ATOM 590 NE ARG A 38 -4.270 7.810 11.699 1.00 0.00 N ATOM 591 CZ ARG A 38 -4.205 9.094 11.924 1.00 0.00 C ATOM 592 NH1 ARG A 38 -3.968 9.918 10.941 1.00 0.00 N ATOM 593 NH2 ARG A 38 -4.379 9.554 13.134 1.00 0.00 N ATOM 0 HA ARG A 38 -3.259 3.100 10.454 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.828 5.079 11.987 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -3.672 5.475 10.502 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -5.814 5.594 11.629 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.185 4.820 13.070 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -5.338 7.255 13.453 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.653 6.774 13.451 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.137 7.451 10.754 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.833 9.559 9.996 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.917 10.921 11.118 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.566 8.910 13.903 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.328 10.557 13.310 1.00 0.00 H new ATOM 607 N GLY A 39 -4.908 2.127 12.990 1.00 0.00 N ATOM 608 CA GLY A 39 -4.814 1.337 14.247 1.00 0.00 C ATOM 609 C GLY A 39 -4.364 -0.086 13.910 1.00 0.00 C ATOM 610 O GLY A 39 -3.613 -0.701 14.641 1.00 0.00 O ATOM 0 H GLY A 39 -5.844 2.202 12.591 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.106 1.803 14.932 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.780 1.317 14.752 1.00 0.00 H new ATOM 614 N ILE A 40 -4.835 -0.618 12.807 1.00 0.00 N ATOM 615 CA ILE A 40 -4.463 -2.012 12.403 1.00 0.00 C ATOM 616 C ILE A 40 -3.356 -1.971 11.320 1.00 0.00 C ATOM 617 O ILE A 40 -2.354 -2.649 11.428 1.00 0.00 O ATOM 618 CB ILE A 40 -5.754 -2.718 11.895 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.761 -4.257 12.176 1.00 0.00 C ATOM 620 CG2 ILE A 40 -5.976 -2.458 10.396 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.353 -4.891 12.152 1.00 0.00 C ATOM 0 H ILE A 40 -5.467 -0.142 12.164 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.058 -2.573 13.245 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.576 -2.282 12.462 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.217 -4.439 13.149 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.387 -4.752 11.433 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.885 -2.964 10.070 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -6.075 -1.386 10.223 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.126 -2.840 9.831 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.431 -5.959 12.354 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.902 -4.740 11.171 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.730 -4.422 12.914 1.00 0.00 H new ATOM 633 N VAL A 41 -3.535 -1.206 10.268 1.00 0.00 N ATOM 634 CA VAL A 41 -2.496 -1.178 9.187 1.00 0.00 C ATOM 635 C VAL A 41 -1.207 -0.497 9.658 1.00 0.00 C ATOM 636 O VAL A 41 -0.167 -1.115 9.726 1.00 0.00 O ATOM 637 CB VAL A 41 -3.031 -0.419 7.965 1.00 0.00 C ATOM 638 CG1 VAL A 41 -2.143 -0.720 6.753 1.00 0.00 C ATOM 639 CG2 VAL A 41 -4.471 -0.852 7.665 1.00 0.00 C ATOM 0 H VAL A 41 -4.345 -0.606 10.111 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.271 -2.212 8.926 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.019 0.651 8.174 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.520 -0.182 5.883 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.122 -0.401 6.962 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.154 -1.791 6.551 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.841 -0.308 6.796 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.494 -1.922 7.459 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.103 -0.634 8.526 1.00 0.00 H new ATOM 649 N GLU A 42 -1.251 0.771 9.958 1.00 0.00 N ATOM 650 CA GLU A 42 -0.004 1.469 10.390 1.00 0.00 C ATOM 651 C GLU A 42 0.598 0.771 11.611 1.00 0.00 C ATOM 652 O GLU A 42 1.764 0.436 11.627 1.00 0.00 O ATOM 653 CB GLU A 42 -0.316 2.928 10.732 1.00 0.00 C ATOM 654 CG GLU A 42 -0.740 3.673 9.465 1.00 0.00 C ATOM 655 CD GLU A 42 0.488 3.939 8.592 1.00 0.00 C ATOM 656 OE1 GLU A 42 1.292 4.775 8.973 1.00 0.00 O ATOM 657 OE2 GLU A 42 0.604 3.304 7.557 1.00 0.00 O ATOM 0 H GLU A 42 -2.089 1.352 9.924 1.00 0.00 H new ATOM 0 HA GLU A 42 0.717 1.436 9.573 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.110 2.976 11.477 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.561 3.405 11.170 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.471 3.084 8.912 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.222 4.614 9.728 1.00 0.00 H new ATOM 664 N GLN A 43 -0.179 0.552 12.634 1.00 0.00 N ATOM 665 CA GLN A 43 0.362 -0.117 13.854 1.00 0.00 C ATOM 666 C GLN A 43 1.204 -1.337 13.458 1.00 0.00 C ATOM 667 O GLN A 43 2.309 -1.517 13.930 1.00 0.00 O ATOM 668 CB GLN A 43 -0.798 -0.566 14.746 1.00 0.00 C ATOM 669 CG GLN A 43 -0.257 -1.034 16.099 1.00 0.00 C ATOM 670 CD GLN A 43 -1.418 -1.204 17.081 1.00 0.00 C ATOM 671 OE1 GLN A 43 -1.462 -0.555 18.107 1.00 0.00 O ATOM 672 NE2 GLN A 43 -2.366 -2.058 16.807 1.00 0.00 N ATOM 0 H GLN A 43 -1.166 0.807 12.680 1.00 0.00 H new ATOM 0 HA GLN A 43 0.991 0.588 14.397 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.499 0.256 14.889 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -1.348 -1.374 14.264 1.00 0.00 H new ATOM 0 HG2 GLN A 43 0.276 -1.978 15.983 1.00 0.00 H new ATOM 0 HG3 GLN A 43 0.459 -0.309 16.487 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.328 -2.603 15.945 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.145 -2.181 17.454 1.00 0.00 H new ATOM 681 N CYS A 44 0.688 -2.179 12.604 1.00 0.00 N ATOM 682 CA CYS A 44 1.450 -3.388 12.185 1.00 0.00 C ATOM 683 C CYS A 44 2.413 -3.032 11.043 1.00 0.00 C ATOM 684 O CYS A 44 3.599 -3.283 11.115 1.00 0.00 O ATOM 685 CB CYS A 44 0.448 -4.452 11.736 1.00 0.00 C ATOM 686 SG CYS A 44 -0.493 -5.010 13.175 1.00 0.00 S ATOM 0 H CYS A 44 -0.233 -2.080 12.177 1.00 0.00 H new ATOM 0 HA CYS A 44 2.043 -3.770 13.016 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.224 -4.043 10.981 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.970 -5.292 11.277 1.00 0.00 H new ATOM 691 N CYS A 45 1.914 -2.452 9.995 1.00 0.00 N ATOM 692 CA CYS A 45 2.796 -2.073 8.851 1.00 0.00 C ATOM 693 C CYS A 45 3.862 -1.075 9.317 1.00 0.00 C ATOM 694 O CYS A 45 5.039 -1.254 9.077 1.00 0.00 O ATOM 695 CB CYS A 45 1.943 -1.423 7.760 1.00 0.00 C ATOM 696 SG CYS A 45 2.986 -0.967 6.347 1.00 0.00 S ATOM 0 H CYS A 45 0.928 -2.220 9.875 1.00 0.00 H new ATOM 0 HA CYS A 45 3.287 -2.965 8.464 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.162 -2.112 7.439 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.445 -0.538 8.155 1.00 0.00 H new ATOM 701 N ARG A 46 3.459 -0.017 9.966 1.00 0.00 N ATOM 702 CA ARG A 46 4.450 0.998 10.427 1.00 0.00 C ATOM 703 C ARG A 46 5.333 0.405 11.532 1.00 0.00 C ATOM 704 O ARG A 46 6.508 0.703 11.616 1.00 0.00 O ATOM 705 CB ARG A 46 3.692 2.235 10.957 1.00 0.00 C ATOM 706 CG ARG A 46 4.565 3.513 10.878 1.00 0.00 C ATOM 707 CD ARG A 46 5.349 3.707 12.182 1.00 0.00 C ATOM 708 NE ARG A 46 6.342 4.803 12.004 1.00 0.00 N ATOM 709 CZ ARG A 46 6.902 5.352 13.046 1.00 0.00 C ATOM 710 NH1 ARG A 46 7.773 6.311 12.887 1.00 0.00 N ATOM 711 NH2 ARG A 46 6.591 4.943 14.245 1.00 0.00 N ATOM 0 H ARG A 46 2.487 0.189 10.197 1.00 0.00 H new ATOM 0 HA ARG A 46 5.089 1.292 9.594 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.780 2.380 10.378 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.390 2.063 11.990 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.256 3.438 10.039 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.933 4.382 10.694 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.667 3.948 12.997 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.857 2.782 12.455 1.00 0.00 H new ATOM 0 HE ARG A 46 6.584 5.124 11.067 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.015 6.630 11.949 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.212 6.741 13.701 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.910 4.194 14.368 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.029 5.372 15.060 1.00 0.00 H new ATOM 725 N SER A 47 4.782 -0.432 12.381 1.00 0.00 N ATOM 726 CA SER A 47 5.599 -1.039 13.482 1.00 0.00 C ATOM 727 C SER A 47 5.271 -2.525 13.594 1.00 0.00 C ATOM 728 O SER A 47 4.163 -2.941 13.346 1.00 0.00 O ATOM 729 CB SER A 47 5.261 -0.345 14.803 1.00 0.00 C ATOM 730 OG SER A 47 5.449 1.056 14.659 1.00 0.00 O ATOM 0 H SER A 47 3.804 -0.720 12.359 1.00 0.00 H new ATOM 0 HA SER A 47 6.659 -0.914 13.263 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.230 -0.558 15.086 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.896 -0.729 15.601 1.00 0.00 H new ATOM 0 HG SER A 47 5.232 1.504 15.503 1.00 0.00 H new ATOM 736 N ILE A 48 6.223 -3.332 13.969 1.00 0.00 N ATOM 737 CA ILE A 48 5.943 -4.788 14.087 1.00 0.00 C ATOM 738 C ILE A 48 4.990 -5.026 15.257 1.00 0.00 C ATOM 739 O ILE A 48 5.393 -5.067 16.403 1.00 0.00 O ATOM 740 CB ILE A 48 7.249 -5.545 14.331 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.254 -5.197 13.230 1.00 0.00 C ATOM 742 CG2 ILE A 48 6.975 -7.050 14.312 1.00 0.00 C ATOM 743 CD1 ILE A 48 9.616 -5.803 13.575 1.00 0.00 C ATOM 0 H ILE A 48 7.176 -3.049 14.197 1.00 0.00 H new ATOM 0 HA ILE A 48 5.487 -5.146 13.164 1.00 0.00 H new ATOM 0 HB ILE A 48 7.659 -5.261 15.300 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.906 -5.580 12.271 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.340 -4.115 13.130 1.00 0.00 H new ATOM 0 HG21 ILE A 48 7.905 -7.591 14.486 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.258 -7.299 15.095 1.00 0.00 H new ATOM 0 HG23 ILE A 48 6.566 -7.333 13.342 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.333 -5.556 12.792 1.00 0.00 H new ATOM 0 HD12 ILE A 48 9.964 -5.399 14.526 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.523 -6.886 13.653 1.00 0.00 H new ATOM 755 N CYS A 49 3.727 -5.187 14.974 1.00 0.00 N ATOM 756 CA CYS A 49 2.740 -5.427 16.063 1.00 0.00 C ATOM 757 C CYS A 49 2.758 -6.911 16.433 1.00 0.00 C ATOM 758 O CYS A 49 2.828 -7.772 15.579 1.00 0.00 O ATOM 759 CB CYS A 49 1.344 -5.028 15.580 1.00 0.00 C ATOM 760 SG CYS A 49 0.832 -6.115 14.226 1.00 0.00 S ATOM 0 H CYS A 49 3.335 -5.163 14.033 1.00 0.00 H new ATOM 0 HA CYS A 49 2.999 -4.831 16.938 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.631 -5.095 16.402 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.347 -3.991 15.245 1.00 0.00 H new ATOM 765 N SER A 50 2.706 -7.219 17.700 1.00 0.00 N ATOM 766 CA SER A 50 2.730 -8.649 18.117 1.00 0.00 C ATOM 767 C SER A 50 1.429 -9.332 17.697 1.00 0.00 C ATOM 768 O SER A 50 0.422 -8.690 17.471 1.00 0.00 O ATOM 769 CB SER A 50 2.885 -8.735 19.636 1.00 0.00 C ATOM 770 OG SER A 50 3.879 -7.810 20.058 1.00 0.00 O ATOM 0 H SER A 50 2.648 -6.544 18.462 1.00 0.00 H new ATOM 0 HA SER A 50 3.570 -9.150 17.636 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.935 -8.514 20.123 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.166 -9.747 19.928 1.00 0.00 H new ATOM 0 HG SER A 50 3.981 -7.860 21.031 1.00 0.00 H new ATOM 776 N LEU A 51 1.442 -10.632 17.595 1.00 0.00 N ATOM 777 CA LEU A 51 0.205 -11.359 17.196 1.00 0.00 C ATOM 778 C LEU A 51 -0.934 -10.947 18.125 1.00 0.00 C ATOM 779 O LEU A 51 -2.083 -10.906 17.735 1.00 0.00 O ATOM 780 CB LEU A 51 0.434 -12.868 17.310 1.00 0.00 C ATOM 781 CG LEU A 51 1.734 -13.255 16.598 1.00 0.00 C ATOM 782 CD1 LEU A 51 1.954 -14.763 16.738 1.00 0.00 C ATOM 783 CD2 LEU A 51 1.642 -12.884 15.111 1.00 0.00 C ATOM 0 H LEU A 51 2.255 -11.222 17.771 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.049 -11.112 16.165 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.484 -13.158 18.359 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.406 -13.406 16.870 1.00 0.00 H new ATOM 0 HG LEU A 51 2.569 -12.719 17.048 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.878 -15.044 16.233 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.024 -15.024 17.794 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.117 -15.296 16.287 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.569 -13.161 14.609 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.808 -13.417 14.654 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.483 -11.810 15.013 1.00 0.00 H new ATOM 795 N TYR A 52 -0.622 -10.640 19.353 1.00 0.00 N ATOM 796 CA TYR A 52 -1.684 -10.226 20.314 1.00 0.00 C ATOM 797 C TYR A 52 -2.560 -9.149 19.665 1.00 0.00 C ATOM 798 O TYR A 52 -3.770 -9.256 19.629 1.00 0.00 O ATOM 799 CB TYR A 52 -1.024 -9.670 21.588 1.00 0.00 C ATOM 800 CG TYR A 52 -1.973 -9.794 22.758 1.00 0.00 C ATOM 801 CD1 TYR A 52 -3.006 -8.868 22.913 1.00 0.00 C ATOM 802 CD2 TYR A 52 -1.817 -10.832 23.685 1.00 0.00 C ATOM 803 CE1 TYR A 52 -3.889 -8.976 23.995 1.00 0.00 C ATOM 804 CE2 TYR A 52 -2.699 -10.942 24.767 1.00 0.00 C ATOM 805 CZ TYR A 52 -3.735 -10.014 24.922 1.00 0.00 C ATOM 806 OH TYR A 52 -4.604 -10.122 25.989 1.00 0.00 O ATOM 0 H TYR A 52 0.324 -10.658 19.734 1.00 0.00 H new ATOM 0 HA TYR A 52 -2.305 -11.083 20.576 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.103 -10.214 21.797 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.751 -8.625 21.440 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.125 -8.067 22.198 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.017 -11.547 23.565 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.688 -8.259 24.114 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -2.580 -11.743 25.482 1.00 0.00 H new ATOM 0 HH TYR A 52 -4.357 -10.898 26.535 1.00 0.00 H new ATOM 816 N GLN A 53 -1.955 -8.114 19.147 1.00 0.00 N ATOM 817 CA GLN A 53 -2.746 -7.033 18.496 1.00 0.00 C ATOM 818 C GLN A 53 -3.473 -7.604 17.280 1.00 0.00 C ATOM 819 O GLN A 53 -4.663 -7.422 17.118 1.00 0.00 O ATOM 820 CB GLN A 53 -1.805 -5.912 18.061 1.00 0.00 C ATOM 821 CG GLN A 53 -0.970 -5.461 19.263 1.00 0.00 C ATOM 822 CD GLN A 53 0.044 -4.405 18.821 1.00 0.00 C ATOM 823 OE1 GLN A 53 1.185 -4.429 19.239 1.00 0.00 O ATOM 824 NE2 GLN A 53 -0.324 -3.472 17.987 1.00 0.00 N ATOM 0 H GLN A 53 -0.945 -7.971 19.147 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.478 -6.634 19.198 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.153 -6.259 17.260 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.378 -5.073 17.665 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.620 -5.053 20.037 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.453 -6.315 19.699 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.281 -3.451 17.635 1.00 0.00 H new ATOM 0 HE22 GLN A 53 0.346 -2.764 17.686 1.00 0.00 H new ATOM 833 N LEU A 54 -2.778 -8.308 16.428 1.00 0.00 N ATOM 834 CA LEU A 54 -3.456 -8.896 15.243 1.00 0.00 C ATOM 835 C LEU A 54 -4.595 -9.772 15.733 1.00 0.00 C ATOM 836 O LEU A 54 -5.630 -9.892 15.108 1.00 0.00 O ATOM 837 CB LEU A 54 -2.472 -9.733 14.444 1.00 0.00 C ATOM 838 CG LEU A 54 -1.366 -8.828 13.906 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.317 -9.692 13.198 1.00 0.00 C ATOM 840 CD2 LEU A 54 -1.951 -7.798 12.921 1.00 0.00 C ATOM 0 H LEU A 54 -1.779 -8.499 16.502 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.839 -8.103 14.600 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.046 -10.514 15.073 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -2.984 -10.231 13.621 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.903 -8.289 14.733 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.478 -9.055 12.810 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.104 -10.406 13.906 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -0.785 -10.230 12.374 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.152 -7.159 12.545 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.422 -8.319 12.087 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.694 -7.186 13.433 1.00 0.00 H new ATOM 852 N GLU A 55 -4.403 -10.373 16.865 1.00 0.00 N ATOM 853 CA GLU A 55 -5.457 -11.245 17.448 1.00 0.00 C ATOM 854 C GLU A 55 -6.574 -10.363 18.015 1.00 0.00 C ATOM 855 O GLU A 55 -7.616 -10.837 18.420 1.00 0.00 O ATOM 856 CB GLU A 55 -4.844 -12.101 18.567 1.00 0.00 C ATOM 857 CG GLU A 55 -5.663 -13.383 18.793 1.00 0.00 C ATOM 858 CD GLU A 55 -6.928 -13.058 19.590 1.00 0.00 C ATOM 859 OE1 GLU A 55 -6.825 -12.310 20.548 1.00 0.00 O ATOM 860 OE2 GLU A 55 -7.978 -13.564 19.229 1.00 0.00 O ATOM 0 H GLU A 55 -3.551 -10.299 17.421 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.868 -11.902 16.681 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -3.818 -12.362 18.309 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -4.804 -11.524 19.491 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.931 -13.828 17.835 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -5.063 -14.118 19.329 1.00 0.00 H new ATOM 867 N ASN A 56 -6.347 -9.081 18.070 1.00 0.00 N ATOM 868 CA ASN A 56 -7.374 -8.161 18.640 1.00 0.00 C ATOM 869 C ASN A 56 -8.477 -7.863 17.617 1.00 0.00 C ATOM 870 O ASN A 56 -9.567 -7.461 17.973 1.00 0.00 O ATOM 871 CB ASN A 56 -6.686 -6.852 19.040 1.00 0.00 C ATOM 872 CG ASN A 56 -7.562 -6.077 20.025 1.00 0.00 C ATOM 873 OD1 ASN A 56 -8.774 -6.147 19.966 1.00 0.00 O ATOM 874 ND2 ASN A 56 -6.993 -5.334 20.934 1.00 0.00 N ATOM 0 H ASN A 56 -5.493 -8.628 17.744 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.834 -8.636 19.506 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.717 -7.065 19.492 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.498 -6.246 18.154 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.565 -4.811 21.597 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -5.976 -5.276 20.982 1.00 0.00 H new ATOM 881 N TYR A 57 -8.200 -8.028 16.350 1.00 0.00 N ATOM 882 CA TYR A 57 -9.225 -7.724 15.303 1.00 0.00 C ATOM 883 C TYR A 57 -9.911 -9.010 14.826 1.00 0.00 C ATOM 884 O TYR A 57 -10.837 -8.973 14.041 1.00 0.00 O ATOM 885 CB TYR A 57 -8.515 -7.047 14.131 1.00 0.00 C ATOM 886 CG TYR A 57 -7.489 -6.077 14.675 1.00 0.00 C ATOM 887 CD1 TYR A 57 -7.862 -4.791 15.091 1.00 0.00 C ATOM 888 CD2 TYR A 57 -6.159 -6.472 14.759 1.00 0.00 C ATOM 889 CE1 TYR A 57 -6.897 -3.909 15.589 1.00 0.00 C ATOM 890 CE2 TYR A 57 -5.190 -5.593 15.257 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.560 -4.310 15.672 1.00 0.00 C ATOM 892 OH TYR A 57 -4.607 -3.440 16.162 1.00 0.00 O ATOM 0 H TYR A 57 -7.305 -8.361 15.992 1.00 0.00 H new ATOM 0 HA TYR A 57 -9.992 -7.070 15.716 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.031 -7.794 13.501 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.237 -6.521 13.506 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.895 -4.481 15.027 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.872 -7.462 14.438 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.185 -2.919 15.909 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.158 -5.905 15.321 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.460 -2.718 15.516 1.00 0.00 H new ATOM 902 N CYS A 58 -9.468 -10.144 15.290 1.00 0.00 N ATOM 903 CA CYS A 58 -10.097 -11.421 14.860 1.00 0.00 C ATOM 904 C CYS A 58 -11.560 -11.448 15.291 1.00 0.00 C ATOM 905 O CYS A 58 -11.881 -11.682 16.439 1.00 0.00 O ATOM 906 CB CYS A 58 -9.340 -12.587 15.487 1.00 0.00 C ATOM 907 SG CYS A 58 -7.630 -12.548 14.903 1.00 0.00 S ATOM 0 H CYS A 58 -8.696 -10.241 15.950 1.00 0.00 H new ATOM 0 HA CYS A 58 -10.053 -11.505 13.774 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -9.370 -12.516 16.574 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -9.810 -13.532 15.216 1.00 0.00 H new ATOM 912 N GLY A 59 -12.451 -11.207 14.369 1.00 0.00 N ATOM 913 CA GLY A 59 -13.902 -11.214 14.711 1.00 0.00 C ATOM 914 C GLY A 59 -14.259 -9.926 15.454 1.00 0.00 C ATOM 915 O GLY A 59 -14.659 -10.019 16.603 1.00 0.00 O ATOM 916 OXT GLY A 59 -14.126 -8.867 14.861 1.00 0.00 O ATOM 0 H GLY A 59 -12.237 -11.005 13.392 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -14.500 -11.300 13.804 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -14.136 -12.080 15.330 1.00 0.00 H new