USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=7 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= -9.61! C(o=-14!,f=-3.9!) USER MOD Set 1.2: A 53 GLN : amide:sc= -4.48! K(o=-14!,f=-3.9) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0393 USER MOD Single : A 10 HIS : no HD1:sc= -0.0988 X(o=-0.099,f=0) 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= -1.16 X(o=-1.2,f=-1.3!) USER MOD Single : A 57 TYR OH : rot -66:sc= 0.043 USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 4.075 -5.970 8.701 1.00 0.00 N ATOM 88 CA LEU A 6 2.960 -6.457 7.834 1.00 0.00 C ATOM 89 C LEU A 6 2.324 -5.264 7.106 1.00 0.00 C ATOM 90 O LEU A 6 1.751 -4.397 7.729 1.00 0.00 O ATOM 91 CB LEU A 6 1.894 -7.115 8.730 1.00 0.00 C ATOM 92 CG LEU A 6 2.072 -8.642 8.800 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.528 -9.002 9.129 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.160 -9.205 9.890 1.00 0.00 C ATOM 0 HA LEU A 6 3.341 -7.173 7.105 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.954 -6.695 9.734 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.901 -6.882 8.345 1.00 0.00 H new ATOM 0 HG LEU A 6 1.813 -9.070 7.832 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.634 -10.086 9.174 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.185 -8.605 8.355 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.801 -8.571 10.092 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.282 -10.287 9.944 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.424 -8.762 10.850 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.122 -8.968 9.654 1.00 0.00 H new ATOM 106 N CYS A 7 2.399 -5.226 5.797 1.00 0.00 N ATOM 107 CA CYS A 7 1.783 -4.094 5.036 1.00 0.00 C ATOM 108 C CYS A 7 0.919 -4.628 3.890 1.00 0.00 C ATOM 109 O CYS A 7 1.368 -5.378 3.047 1.00 0.00 O ATOM 110 CB CYS A 7 2.897 -3.213 4.475 1.00 0.00 C ATOM 111 SG CYS A 7 3.984 -2.701 5.829 1.00 0.00 S ATOM 0 H CYS A 7 2.861 -5.931 5.223 1.00 0.00 H new ATOM 0 HA CYS A 7 1.148 -3.513 5.704 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.465 -3.759 3.722 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.473 -2.338 3.982 1.00 0.00 H new ATOM 116 N GLY A 8 -0.322 -4.220 3.858 1.00 0.00 N ATOM 117 CA GLY A 8 -1.248 -4.661 2.776 1.00 0.00 C ATOM 118 C GLY A 8 -1.423 -6.180 2.787 1.00 0.00 C ATOM 119 O GLY A 8 -1.594 -6.792 3.822 1.00 0.00 O ATOM 0 H GLY A 8 -0.738 -3.591 4.545 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.217 -4.179 2.904 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.859 -4.344 1.808 1.00 0.00 H new ATOM 123 N SER A 9 -1.405 -6.785 1.628 1.00 0.00 N ATOM 124 CA SER A 9 -1.593 -8.262 1.532 1.00 0.00 C ATOM 125 C SER A 9 -0.805 -8.980 2.630 1.00 0.00 C ATOM 126 O SER A 9 -1.209 -10.019 3.109 1.00 0.00 O ATOM 127 CB SER A 9 -1.110 -8.744 0.164 1.00 0.00 C ATOM 128 OG SER A 9 -1.613 -7.877 -0.844 1.00 0.00 O ATOM 0 H SER A 9 -1.266 -6.313 0.735 1.00 0.00 H new ATOM 0 HA SER A 9 -2.652 -8.489 1.657 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.021 -8.760 0.135 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.449 -9.764 -0.015 1.00 0.00 H new ATOM 0 HG SER A 9 -1.304 -8.182 -1.722 1.00 0.00 H new ATOM 134 N HIS A 10 0.311 -8.447 3.039 1.00 0.00 N ATOM 135 CA HIS A 10 1.094 -9.126 4.104 1.00 0.00 C ATOM 136 C HIS A 10 0.268 -9.132 5.390 1.00 0.00 C ATOM 137 O HIS A 10 0.317 -10.062 6.167 1.00 0.00 O ATOM 138 CB HIS A 10 2.413 -8.380 4.327 1.00 0.00 C ATOM 139 CG HIS A 10 3.423 -9.293 4.974 1.00 0.00 C ATOM 140 ND1 HIS A 10 4.767 -8.956 5.075 1.00 0.00 N ATOM 141 CD2 HIS A 10 3.304 -10.535 5.551 1.00 0.00 C ATOM 142 CE1 HIS A 10 5.397 -9.974 5.691 1.00 0.00 C ATOM 143 NE2 HIS A 10 4.549 -10.956 6.000 1.00 0.00 N ATOM 0 H HIS A 10 0.711 -7.578 2.685 1.00 0.00 H new ATOM 0 HA HIS A 10 1.319 -10.151 3.809 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.799 -8.015 3.375 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.244 -7.507 4.958 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.386 -11.096 5.641 1.00 0.00 H new ATOM 0 HE1 HIS A 10 6.455 -9.993 5.907 1.00 0.00 H new ATOM 0 HE2 HIS A 10 4.769 -11.835 6.469 1.00 0.00 H new ATOM 151 N LEU A 11 -0.496 -8.097 5.612 1.00 0.00 N ATOM 152 CA LEU A 11 -1.334 -8.037 6.840 1.00 0.00 C ATOM 153 C LEU A 11 -2.464 -9.048 6.700 1.00 0.00 C ATOM 154 O LEU A 11 -2.698 -9.864 7.570 1.00 0.00 O ATOM 155 CB LEU A 11 -1.891 -6.609 6.993 1.00 0.00 C ATOM 156 CG LEU A 11 -2.748 -6.445 8.263 1.00 0.00 C ATOM 157 CD1 LEU A 11 -2.105 -7.138 9.480 1.00 0.00 C ATOM 158 CD2 LEU A 11 -2.937 -4.946 8.575 1.00 0.00 C ATOM 0 H LEU A 11 -0.575 -7.290 4.994 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.748 -8.279 7.727 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.063 -5.900 7.023 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.492 -6.361 6.118 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.712 -6.916 8.073 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.740 -6.999 10.355 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.996 -8.203 9.276 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.124 -6.702 9.671 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.544 -4.835 9.474 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.964 -4.482 8.735 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.437 -4.460 7.737 1.00 0.00 H new ATOM 170 N VAL A 12 -3.146 -9.017 5.598 1.00 0.00 N ATOM 171 CA VAL A 12 -4.242 -9.993 5.375 1.00 0.00 C ATOM 172 C VAL A 12 -3.667 -11.399 5.480 1.00 0.00 C ATOM 173 O VAL A 12 -4.068 -12.191 6.310 1.00 0.00 O ATOM 174 CB VAL A 12 -4.815 -9.772 3.968 1.00 0.00 C ATOM 175 CG1 VAL A 12 -5.645 -10.997 3.493 1.00 0.00 C ATOM 176 CG2 VAL A 12 -5.681 -8.513 3.997 1.00 0.00 C ATOM 0 H VAL A 12 -2.993 -8.355 4.837 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.031 -9.863 6.116 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.996 -9.650 3.259 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.036 -10.806 2.493 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.008 -11.881 3.471 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.474 -11.164 4.181 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.099 -8.336 3.006 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.491 -8.645 4.714 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.071 -7.659 4.291 1.00 0.00 H new ATOM 186 N GLU A 13 -2.733 -11.708 4.632 1.00 0.00 N ATOM 187 CA GLU A 13 -2.116 -13.061 4.652 1.00 0.00 C ATOM 188 C GLU A 13 -1.807 -13.474 6.087 1.00 0.00 C ATOM 189 O GLU A 13 -1.822 -14.638 6.411 1.00 0.00 O ATOM 190 CB GLU A 13 -0.821 -13.044 3.838 1.00 0.00 C ATOM 191 CG GLU A 13 -1.155 -12.827 2.360 1.00 0.00 C ATOM 192 CD GLU A 13 0.095 -12.356 1.612 1.00 0.00 C ATOM 193 OE1 GLU A 13 0.282 -11.155 1.508 1.00 0.00 O ATOM 194 OE2 GLU A 13 0.844 -13.204 1.156 1.00 0.00 O ATOM 0 H GLU A 13 -2.366 -11.077 3.919 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.814 -13.776 4.217 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.164 -12.250 4.195 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.284 -13.984 3.967 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.526 -13.753 1.921 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.950 -12.087 2.262 1.00 0.00 H new ATOM 201 N ALA A 14 -1.527 -12.535 6.954 1.00 0.00 N ATOM 202 CA ALA A 14 -1.219 -12.906 8.367 1.00 0.00 C ATOM 203 C ALA A 14 -2.527 -13.032 9.163 1.00 0.00 C ATOM 204 O ALA A 14 -2.840 -14.080 9.692 1.00 0.00 O ATOM 205 CB ALA A 14 -0.310 -11.824 8.985 1.00 0.00 C ATOM 0 H ALA A 14 -1.498 -11.537 6.747 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.702 -13.865 8.398 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.080 -12.088 10.017 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.616 -11.756 8.413 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.822 -10.862 8.962 1.00 0.00 H new ATOM 211 N LEU A 15 -3.290 -11.974 9.258 1.00 0.00 N ATOM 212 CA LEU A 15 -4.568 -12.045 10.028 1.00 0.00 C ATOM 213 C LEU A 15 -5.343 -13.301 9.628 1.00 0.00 C ATOM 214 O LEU A 15 -5.980 -13.938 10.443 1.00 0.00 O ATOM 215 CB LEU A 15 -5.433 -10.817 9.717 1.00 0.00 C ATOM 216 CG LEU A 15 -4.899 -9.577 10.466 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.310 -8.293 9.730 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.487 -9.534 11.884 1.00 0.00 C ATOM 0 H LEU A 15 -3.085 -11.068 8.838 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.334 -12.074 11.092 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.435 -10.628 8.643 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.466 -11.009 10.008 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.812 -9.643 10.511 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.927 -7.426 10.269 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.898 -8.304 8.721 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.397 -8.236 9.677 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.107 -8.657 12.409 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.574 -9.480 11.826 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.197 -10.435 12.425 1.00 0.00 H new ATOM 230 N TYR A 16 -5.300 -13.652 8.376 1.00 0.00 N ATOM 231 CA TYR A 16 -6.038 -14.855 7.914 1.00 0.00 C ATOM 232 C TYR A 16 -5.677 -16.039 8.824 1.00 0.00 C ATOM 233 O TYR A 16 -6.522 -16.828 9.196 1.00 0.00 O ATOM 234 CB TYR A 16 -5.646 -15.117 6.445 1.00 0.00 C ATOM 235 CG TYR A 16 -5.712 -16.595 6.111 1.00 0.00 C ATOM 236 CD1 TYR A 16 -4.611 -17.229 5.521 1.00 0.00 C ATOM 237 CD2 TYR A 16 -6.869 -17.328 6.399 1.00 0.00 C ATOM 238 CE1 TYR A 16 -4.667 -18.593 5.219 1.00 0.00 C ATOM 239 CE2 TYR A 16 -6.926 -18.694 6.095 1.00 0.00 C ATOM 240 CZ TYR A 16 -5.825 -19.326 5.505 1.00 0.00 C ATOM 241 OH TYR A 16 -5.880 -20.672 5.206 1.00 0.00 O ATOM 0 H TYR A 16 -4.783 -13.155 7.650 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.117 -14.712 7.967 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.313 -14.563 5.784 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.637 -14.746 6.264 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.718 -16.664 5.299 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.718 -16.840 6.856 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.817 -19.081 4.765 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.819 -19.260 6.316 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.753 -21.030 5.469 1.00 0.00 H new ATOM 251 N LEU A 17 -4.431 -16.161 9.189 1.00 0.00 N ATOM 252 CA LEU A 17 -4.019 -17.283 10.079 1.00 0.00 C ATOM 253 C LEU A 17 -4.424 -16.947 11.511 1.00 0.00 C ATOM 254 O LEU A 17 -5.053 -17.728 12.196 1.00 0.00 O ATOM 255 CB LEU A 17 -2.496 -17.458 10.027 1.00 0.00 C ATOM 256 CG LEU A 17 -2.060 -18.047 8.669 1.00 0.00 C ATOM 257 CD1 LEU A 17 -1.914 -16.928 7.638 1.00 0.00 C ATOM 258 CD2 LEU A 17 -0.706 -18.745 8.827 1.00 0.00 C ATOM 0 H LEU A 17 -3.679 -15.531 8.909 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.502 -18.203 9.750 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.009 -16.496 10.185 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.173 -18.115 10.834 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.814 -18.759 8.335 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.606 -17.352 6.682 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.869 -16.417 7.518 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.162 -16.216 7.978 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.397 -19.161 7.868 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.038 -18.024 9.166 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.794 -19.547 9.560 1.00 0.00 H new ATOM 270 N VAL A 18 -4.066 -15.780 11.961 1.00 0.00 N ATOM 271 CA VAL A 18 -4.422 -15.366 13.348 1.00 0.00 C ATOM 272 C VAL A 18 -5.918 -15.603 13.568 1.00 0.00 C ATOM 273 O VAL A 18 -6.327 -16.279 14.491 1.00 0.00 O ATOM 274 CB VAL A 18 -4.119 -13.874 13.518 1.00 0.00 C ATOM 275 CG1 VAL A 18 -4.257 -13.479 14.980 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.691 -13.573 13.057 1.00 0.00 C ATOM 0 H VAL A 18 -3.539 -15.089 11.426 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.845 -15.944 14.070 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.827 -13.306 12.915 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.040 -12.417 15.092 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.274 -13.679 15.316 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.556 -14.058 15.581 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.485 -12.510 13.182 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.986 -14.152 13.654 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.583 -13.843 12.006 1.00 0.00 H new ATOM 286 N CYS A 19 -6.732 -15.039 12.722 1.00 0.00 N ATOM 287 CA CYS A 19 -8.206 -15.203 12.854 1.00 0.00 C ATOM 288 C CYS A 19 -8.640 -16.561 12.303 1.00 0.00 C ATOM 289 O CYS A 19 -9.690 -17.070 12.641 1.00 0.00 O ATOM 290 CB CYS A 19 -8.878 -14.091 12.052 1.00 0.00 C ATOM 291 SG CYS A 19 -7.954 -12.570 12.328 1.00 0.00 S ATOM 0 H CYS A 19 -6.435 -14.464 11.934 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.493 -15.149 13.904 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.892 -14.341 10.991 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.915 -13.969 12.365 1.00 0.00 H new ATOM 296 N GLY A 20 -7.852 -17.148 11.447 1.00 0.00 N ATOM 297 CA GLY A 20 -8.244 -18.463 10.874 1.00 0.00 C ATOM 298 C GLY A 20 -9.642 -18.333 10.270 1.00 0.00 C ATOM 299 O GLY A 20 -9.857 -17.584 9.338 1.00 0.00 O ATOM 0 H GLY A 20 -6.960 -16.777 11.122 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.529 -18.772 10.111 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.236 -19.231 11.648 1.00 0.00 H new ATOM 303 N GLU A 21 -10.599 -19.049 10.795 1.00 0.00 N ATOM 304 CA GLU A 21 -11.984 -18.955 10.251 1.00 0.00 C ATOM 305 C GLU A 21 -12.715 -17.777 10.898 1.00 0.00 C ATOM 306 O GLU A 21 -13.666 -17.252 10.354 1.00 0.00 O ATOM 307 CB GLU A 21 -12.739 -20.252 10.546 1.00 0.00 C ATOM 308 CG GLU A 21 -12.144 -21.389 9.713 1.00 0.00 C ATOM 309 CD GLU A 21 -12.964 -22.662 9.926 1.00 0.00 C ATOM 310 OE1 GLU A 21 -13.626 -22.753 10.946 1.00 0.00 O ATOM 311 OE2 GLU A 21 -12.915 -23.525 9.065 1.00 0.00 O ATOM 0 H GLU A 21 -10.482 -19.694 11.576 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.937 -18.800 9.173 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -12.672 -20.491 11.607 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.797 -20.131 10.313 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.142 -21.118 8.657 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.107 -21.560 10.000 1.00 0.00 H new ATOM 318 N ARG A 22 -12.281 -17.355 12.054 1.00 0.00 N ATOM 319 CA ARG A 22 -12.960 -16.209 12.723 1.00 0.00 C ATOM 320 C ARG A 22 -12.992 -15.023 11.759 1.00 0.00 C ATOM 321 O ARG A 22 -13.964 -14.298 11.680 1.00 0.00 O ATOM 322 CB ARG A 22 -12.194 -15.822 13.996 1.00 0.00 C ATOM 323 CG ARG A 22 -12.056 -17.044 14.925 1.00 0.00 C ATOM 324 CD ARG A 22 -13.337 -17.239 15.763 1.00 0.00 C ATOM 325 NE ARG A 22 -13.148 -16.615 17.103 1.00 0.00 N ATOM 326 CZ ARG A 22 -14.178 -16.406 17.876 1.00 0.00 C ATOM 327 NH1 ARG A 22 -14.011 -15.870 19.054 1.00 0.00 N ATOM 328 NH2 ARG A 22 -15.375 -16.731 17.471 1.00 0.00 N ATOM 0 H ARG A 22 -11.490 -17.751 12.562 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.977 -16.491 12.996 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.207 -15.442 13.734 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.718 -15.019 14.515 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.864 -17.938 14.332 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.200 -16.910 15.586 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.190 -16.787 15.256 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.556 -18.301 15.871 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.214 -16.351 17.416 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.075 -15.615 19.370 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.816 -15.706 19.659 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.506 -17.149 16.550 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.180 -16.567 18.076 1.00 0.00 H new ATOM 342 N GLY A 23 -11.939 -14.833 11.012 1.00 0.00 N ATOM 343 CA GLY A 23 -11.909 -13.708 10.035 1.00 0.00 C ATOM 344 C GLY A 23 -11.696 -12.371 10.753 1.00 0.00 C ATOM 345 O GLY A 23 -11.892 -12.249 11.945 1.00 0.00 O ATOM 0 H GLY A 23 -11.097 -15.409 11.036 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.109 -13.869 9.312 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.844 -13.681 9.476 1.00 0.00 H new ATOM 349 N PHE A 24 -11.305 -11.366 10.013 1.00 0.00 N ATOM 350 CA PHE A 24 -11.077 -10.007 10.595 1.00 0.00 C ATOM 351 C PHE A 24 -11.669 -8.983 9.631 1.00 0.00 C ATOM 352 O PHE A 24 -12.081 -9.325 8.541 1.00 0.00 O ATOM 353 CB PHE A 24 -9.580 -9.747 10.737 1.00 0.00 C ATOM 354 CG PHE A 24 -8.904 -10.003 9.413 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.751 -11.317 8.944 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.435 -8.927 8.651 1.00 0.00 C ATOM 357 CE1 PHE A 24 -8.130 -11.550 7.712 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.811 -9.164 7.421 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.661 -10.473 6.954 1.00 0.00 C ATOM 0 H PHE A 24 -11.130 -11.430 9.010 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.544 -9.936 11.578 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.406 -8.719 11.055 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.158 -10.394 11.506 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -9.112 -12.147 9.533 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.554 -7.916 9.011 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.013 -12.560 7.347 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.445 -8.336 6.833 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.181 -10.653 6.004 1.00 0.00 H new ATOM 369 N PHE A 25 -11.713 -7.734 10.012 1.00 0.00 N ATOM 370 CA PHE A 25 -12.277 -6.686 9.115 1.00 0.00 C ATOM 371 C PHE A 25 -11.140 -5.769 8.641 1.00 0.00 C ATOM 372 O PHE A 25 -10.446 -5.169 9.437 1.00 0.00 O ATOM 373 CB PHE A 25 -13.317 -5.891 9.911 1.00 0.00 C ATOM 374 CG PHE A 25 -12.621 -4.940 10.858 1.00 0.00 C ATOM 375 CD1 PHE A 25 -12.576 -3.580 10.560 1.00 0.00 C ATOM 376 CD2 PHE A 25 -12.009 -5.422 12.018 1.00 0.00 C ATOM 377 CE1 PHE A 25 -11.921 -2.692 11.418 1.00 0.00 C ATOM 378 CE2 PHE A 25 -11.354 -4.536 12.880 1.00 0.00 C ATOM 379 CZ PHE A 25 -11.309 -3.170 12.580 1.00 0.00 C ATOM 0 H PHE A 25 -11.379 -7.393 10.914 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.751 -7.131 8.240 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.961 -5.334 9.230 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.958 -6.572 10.471 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -13.049 -3.210 9.662 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -12.042 -6.477 12.249 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.888 -1.638 11.183 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.882 -4.907 13.778 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.802 -2.486 13.245 1.00 0.00 H new ATOM 389 N TYR A 26 -10.940 -5.651 7.354 1.00 0.00 N ATOM 390 CA TYR A 26 -9.843 -4.765 6.850 1.00 0.00 C ATOM 391 C TYR A 26 -10.414 -3.370 6.597 1.00 0.00 C ATOM 392 O TYR A 26 -11.171 -3.172 5.669 1.00 0.00 O ATOM 393 CB TYR A 26 -9.264 -5.336 5.543 1.00 0.00 C ATOM 394 CG TYR A 26 -7.837 -4.852 5.357 1.00 0.00 C ATOM 395 CD1 TYR A 26 -6.817 -5.370 6.163 1.00 0.00 C ATOM 396 CD2 TYR A 26 -7.534 -3.896 4.377 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.498 -4.938 5.994 1.00 0.00 C ATOM 398 CE2 TYR A 26 -6.211 -3.461 4.210 1.00 0.00 C ATOM 399 CZ TYR A 26 -5.195 -3.982 5.019 1.00 0.00 C ATOM 400 OH TYR A 26 -3.893 -3.555 4.853 1.00 0.00 O ATOM 0 H TYR A 26 -11.483 -6.125 6.633 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.045 -4.710 7.591 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -9.287 -6.425 5.570 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.876 -5.025 4.697 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.049 -6.106 6.918 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.318 -3.495 3.752 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.713 -5.342 6.616 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.976 -2.724 3.457 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.856 -2.891 4.134 1.00 0.00 H new ATOM 583 N ARG A 38 -5.223 3.246 10.685 1.00 0.00 N ATOM 584 CA ARG A 38 -3.908 3.534 11.325 1.00 0.00 C ATOM 585 C ARG A 38 -3.785 2.701 12.602 1.00 0.00 C ATOM 586 O ARG A 38 -2.721 2.560 13.168 1.00 0.00 O ATOM 587 CB ARG A 38 -3.802 5.027 11.663 1.00 0.00 C ATOM 588 CG ARG A 38 -4.905 5.423 12.650 1.00 0.00 C ATOM 589 CD ARG A 38 -4.840 6.930 12.915 1.00 0.00 C ATOM 590 NE ARG A 38 -3.725 7.220 13.861 1.00 0.00 N ATOM 591 CZ ARG A 38 -3.289 8.442 14.002 1.00 0.00 C ATOM 592 NH1 ARG A 38 -2.317 8.696 14.835 1.00 0.00 N ATOM 593 NH2 ARG A 38 -3.824 9.411 13.309 1.00 0.00 N ATOM 0 HA ARG A 38 -3.103 3.276 10.637 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.824 5.242 12.093 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -3.887 5.621 10.753 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -5.882 5.156 12.246 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -4.786 4.874 13.584 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -4.687 7.468 11.980 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.785 7.278 13.332 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.303 6.463 14.398 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.898 7.939 15.376 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.976 9.651 14.945 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.583 9.213 12.657 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.483 10.366 13.420 1.00 0.00 H new ATOM 607 N GLY A 39 -4.869 2.137 13.054 1.00 0.00 N ATOM 608 CA GLY A 39 -4.814 1.300 14.284 1.00 0.00 C ATOM 609 C GLY A 39 -4.361 -0.114 13.912 1.00 0.00 C ATOM 610 O GLY A 39 -3.659 -0.767 14.658 1.00 0.00 O ATOM 0 H GLY A 39 -5.791 2.219 12.625 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.124 1.738 15.005 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.794 1.267 14.760 1.00 0.00 H new ATOM 614 N ILE A 40 -4.776 -0.598 12.766 1.00 0.00 N ATOM 615 CA ILE A 40 -4.394 -1.981 12.330 1.00 0.00 C ATOM 616 C ILE A 40 -3.240 -1.913 11.303 1.00 0.00 C ATOM 617 O ILE A 40 -2.249 -2.605 11.430 1.00 0.00 O ATOM 618 CB ILE A 40 -5.664 -2.661 11.737 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.706 -4.203 11.994 1.00 0.00 C ATOM 620 CG2 ILE A 40 -5.799 -2.384 10.232 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.309 -4.860 12.020 1.00 0.00 C ATOM 0 H ILE A 40 -5.368 -0.091 12.108 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.033 -2.572 13.172 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.509 -2.215 12.262 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.206 -4.392 12.944 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.307 -4.677 11.218 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.695 -2.873 9.851 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.873 -1.309 10.065 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.924 -2.773 9.711 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.413 -5.930 12.203 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.815 -4.702 11.061 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.711 -4.413 12.814 1.00 0.00 H new ATOM 633 N VAL A 41 -3.367 -1.114 10.273 1.00 0.00 N ATOM 634 CA VAL A 41 -2.286 -1.062 9.238 1.00 0.00 C ATOM 635 C VAL A 41 -0.993 -0.447 9.794 1.00 0.00 C ATOM 636 O VAL A 41 0.027 -1.097 9.860 1.00 0.00 O ATOM 637 CB VAL A 41 -2.756 -0.230 8.029 1.00 0.00 C ATOM 638 CG1 VAL A 41 -1.936 -0.611 6.789 1.00 0.00 C ATOM 639 CG2 VAL A 41 -4.240 -0.497 7.754 1.00 0.00 C ATOM 0 H VAL A 41 -4.164 -0.500 10.104 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.076 -2.088 8.934 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.614 0.828 8.252 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.271 -0.021 5.936 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.881 -0.413 6.976 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.073 -1.671 6.573 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.564 0.095 6.898 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.385 -1.556 7.539 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -4.828 -0.221 8.629 1.00 0.00 H new ATOM 649 N GLU A 42 -1.015 0.805 10.159 1.00 0.00 N ATOM 650 CA GLU A 42 0.233 1.455 10.663 1.00 0.00 C ATOM 651 C GLU A 42 0.826 0.683 11.848 1.00 0.00 C ATOM 652 O GLU A 42 1.989 0.343 11.850 1.00 0.00 O ATOM 653 CB GLU A 42 -0.071 2.891 11.091 1.00 0.00 C ATOM 654 CG GLU A 42 -0.482 3.714 9.868 1.00 0.00 C ATOM 655 CD GLU A 42 0.751 4.011 9.012 1.00 0.00 C ATOM 656 OE1 GLU A 42 1.566 4.812 9.439 1.00 0.00 O ATOM 657 OE2 GLU A 42 0.859 3.432 7.944 1.00 0.00 O ATOM 0 H GLU A 42 -1.838 1.406 10.131 1.00 0.00 H new ATOM 0 HA GLU A 42 0.964 1.454 9.855 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.870 2.899 11.833 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.806 3.334 11.562 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.222 3.169 9.282 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.951 4.646 10.185 1.00 0.00 H new ATOM 664 N GLN A 43 0.056 0.419 12.863 1.00 0.00 N ATOM 665 CA GLN A 43 0.616 -0.310 14.041 1.00 0.00 C ATOM 666 C GLN A 43 1.416 -1.538 13.568 1.00 0.00 C ATOM 667 O GLN A 43 2.541 -1.750 13.977 1.00 0.00 O ATOM 668 CB GLN A 43 -0.542 -0.742 14.971 1.00 0.00 C ATOM 669 CG GLN A 43 -0.168 -0.531 16.450 1.00 0.00 C ATOM 670 CD GLN A 43 1.229 -1.090 16.722 1.00 0.00 C ATOM 671 OE1 GLN A 43 2.002 -0.503 17.453 1.00 0.00 O ATOM 672 NE2 GLN A 43 1.588 -2.205 16.159 1.00 0.00 N ATOM 0 H GLN A 43 -0.930 0.672 12.932 1.00 0.00 H new ATOM 0 HA GLN A 43 1.289 0.346 14.592 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.438 -0.169 14.733 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -0.780 -1.792 14.798 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.197 0.531 16.693 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -0.897 -1.025 17.092 1.00 0.00 H new ATOM 0 HE21 GLN A 43 0.940 -2.698 15.545 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.518 -2.587 16.331 1.00 0.00 H new ATOM 681 N CYS A 44 0.844 -2.351 12.719 1.00 0.00 N ATOM 682 CA CYS A 44 1.564 -3.561 12.233 1.00 0.00 C ATOM 683 C CYS A 44 2.532 -3.183 11.100 1.00 0.00 C ATOM 684 O CYS A 44 3.710 -3.468 11.156 1.00 0.00 O ATOM 685 CB CYS A 44 0.528 -4.579 11.744 1.00 0.00 C ATOM 686 SG CYS A 44 -0.396 -5.207 13.167 1.00 0.00 S ATOM 0 H CYS A 44 -0.095 -2.227 12.341 1.00 0.00 H new ATOM 0 HA CYS A 44 2.151 -3.997 13.041 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.151 -4.112 11.030 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.022 -5.400 11.224 1.00 0.00 H new ATOM 691 N CYS A 45 2.048 -2.544 10.076 1.00 0.00 N ATOM 692 CA CYS A 45 2.942 -2.144 8.947 1.00 0.00 C ATOM 693 C CYS A 45 4.026 -1.186 9.449 1.00 0.00 C ATOM 694 O CYS A 45 5.192 -1.347 9.151 1.00 0.00 O ATOM 695 CB CYS A 45 2.111 -1.445 7.868 1.00 0.00 C ATOM 696 SG CYS A 45 3.178 -0.968 6.483 1.00 0.00 S ATOM 0 H CYS A 45 1.069 -2.278 9.967 1.00 0.00 H new ATOM 0 HA CYS A 45 3.415 -3.034 8.533 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.321 -2.109 7.518 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.625 -0.563 8.285 1.00 0.00 H new ATOM 701 N ARG A 46 3.656 -0.183 10.195 1.00 0.00 N ATOM 702 CA ARG A 46 4.675 0.781 10.696 1.00 0.00 C ATOM 703 C ARG A 46 5.562 0.098 11.746 1.00 0.00 C ATOM 704 O ARG A 46 6.746 0.359 11.824 1.00 0.00 O ATOM 705 CB ARG A 46 3.960 2.006 11.313 1.00 0.00 C ATOM 706 CG ARG A 46 4.823 3.285 11.194 1.00 0.00 C ATOM 707 CD ARG A 46 5.819 3.389 12.368 1.00 0.00 C ATOM 708 NE ARG A 46 5.234 4.251 13.435 1.00 0.00 N ATOM 709 CZ ARG A 46 5.764 4.262 14.629 1.00 0.00 C ATOM 710 NH1 ARG A 46 5.255 5.019 15.562 1.00 0.00 N ATOM 711 NH2 ARG A 46 6.803 3.516 14.889 1.00 0.00 N ATOM 0 H ARG A 46 2.696 0.011 10.479 1.00 0.00 H new ATOM 0 HA ARG A 46 5.304 1.113 9.870 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.005 2.162 10.811 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.740 1.810 12.363 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.368 3.274 10.250 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.178 4.164 11.180 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.037 2.397 12.764 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.764 3.809 12.022 1.00 0.00 H new ATOM 0 HE ARG A 46 4.420 4.832 13.233 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.443 5.602 15.359 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.669 5.027 16.494 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.201 2.924 14.160 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.217 3.525 15.821 1.00 0.00 H new ATOM 725 N SER A 47 5.004 -0.769 12.560 1.00 0.00 N ATOM 726 CA SER A 47 5.826 -1.460 13.608 1.00 0.00 C ATOM 727 C SER A 47 5.450 -2.939 13.666 1.00 0.00 C ATOM 728 O SER A 47 4.332 -3.314 13.392 1.00 0.00 O ATOM 729 CB SER A 47 5.560 -0.815 14.969 1.00 0.00 C ATOM 730 OG SER A 47 5.626 0.599 14.839 1.00 0.00 O ATOM 0 H SER A 47 4.017 -1.028 12.544 1.00 0.00 H new ATOM 0 HA SER A 47 6.883 -1.366 13.358 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.579 -1.112 15.340 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.294 -1.160 15.697 1.00 0.00 H new ATOM 0 HG SER A 47 5.454 1.016 15.709 1.00 0.00 H new ATOM 736 N ILE A 48 6.375 -3.784 14.029 1.00 0.00 N ATOM 737 CA ILE A 48 6.063 -5.238 14.103 1.00 0.00 C ATOM 738 C ILE A 48 5.092 -5.488 15.259 1.00 0.00 C ATOM 739 O ILE A 48 5.480 -5.550 16.409 1.00 0.00 O ATOM 740 CB ILE A 48 7.358 -6.017 14.338 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.441 -5.484 13.393 1.00 0.00 C ATOM 742 CG2 ILE A 48 7.122 -7.505 14.065 1.00 0.00 C ATOM 743 CD1 ILE A 48 9.688 -6.367 13.483 1.00 0.00 C ATOM 0 H ILE A 48 7.331 -3.531 14.277 1.00 0.00 H new ATOM 0 HA ILE A 48 5.605 -5.568 13.170 1.00 0.00 H new ATOM 0 HB ILE A 48 7.679 -5.892 15.372 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.068 -5.469 12.369 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.692 -4.456 13.656 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.047 -8.057 14.233 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.349 -7.880 14.735 1.00 0.00 H new ATOM 0 HG23 ILE A 48 6.803 -7.639 13.032 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.455 -5.984 12.809 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.066 -6.359 14.505 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.432 -7.388 13.199 1.00 0.00 H new ATOM 755 N CYS A 49 3.827 -5.624 14.959 1.00 0.00 N ATOM 756 CA CYS A 49 2.822 -5.862 16.035 1.00 0.00 C ATOM 757 C CYS A 49 2.780 -7.349 16.385 1.00 0.00 C ATOM 758 O CYS A 49 2.963 -8.204 15.541 1.00 0.00 O ATOM 759 CB CYS A 49 1.442 -5.409 15.552 1.00 0.00 C ATOM 760 SG CYS A 49 0.924 -6.399 14.129 1.00 0.00 S ATOM 0 H CYS A 49 3.447 -5.580 14.014 1.00 0.00 H new ATOM 0 HA CYS A 49 3.102 -5.294 16.922 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.715 -5.509 16.358 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.472 -4.354 15.279 1.00 0.00 H new ATOM 765 N SER A 50 2.539 -7.664 17.628 1.00 0.00 N ATOM 766 CA SER A 50 2.484 -9.093 18.039 1.00 0.00 C ATOM 767 C SER A 50 1.126 -9.682 17.658 1.00 0.00 C ATOM 768 O SER A 50 0.195 -8.970 17.337 1.00 0.00 O ATOM 769 CB SER A 50 2.676 -9.199 19.551 1.00 0.00 C ATOM 770 OG SER A 50 3.904 -8.584 19.914 1.00 0.00 O ATOM 0 H SER A 50 2.378 -6.991 18.377 1.00 0.00 H new ATOM 0 HA SER A 50 3.276 -9.645 17.533 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.847 -8.716 20.069 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.676 -10.245 19.856 1.00 0.00 H new ATOM 0 HG SER A 50 4.028 -8.649 20.884 1.00 0.00 H new ATOM 776 N LEU A 51 1.007 -10.979 17.694 1.00 0.00 N ATOM 777 CA LEU A 51 -0.288 -11.624 17.338 1.00 0.00 C ATOM 778 C LEU A 51 -1.396 -11.066 18.227 1.00 0.00 C ATOM 779 O LEU A 51 -2.534 -10.962 17.824 1.00 0.00 O ATOM 780 CB LEU A 51 -0.182 -13.133 17.555 1.00 0.00 C ATOM 781 CG LEU A 51 1.091 -13.659 16.891 1.00 0.00 C ATOM 782 CD1 LEU A 51 1.159 -15.176 17.068 1.00 0.00 C ATOM 783 CD2 LEU A 51 1.075 -13.312 15.395 1.00 0.00 C ATOM 0 H LEU A 51 1.753 -11.623 17.956 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.519 -11.419 16.293 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.167 -13.357 18.622 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.056 -13.633 17.137 1.00 0.00 H new ATOM 0 HG LEU A 51 1.963 -13.198 17.354 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.065 -15.557 16.596 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.174 -15.418 18.131 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.287 -15.636 16.603 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.983 -13.688 14.925 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.206 -13.771 14.924 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.024 -12.230 15.273 1.00 0.00 H new ATOM 795 N TYR A 52 -1.075 -10.710 19.439 1.00 0.00 N ATOM 796 CA TYR A 52 -2.118 -10.162 20.353 1.00 0.00 C ATOM 797 C TYR A 52 -2.918 -9.076 19.623 1.00 0.00 C ATOM 798 O TYR A 52 -4.133 -9.073 19.632 1.00 0.00 O ATOM 799 CB TYR A 52 -1.443 -9.565 21.597 1.00 0.00 C ATOM 800 CG TYR A 52 -2.420 -9.540 22.750 1.00 0.00 C ATOM 801 CD1 TYR A 52 -3.398 -8.546 22.808 1.00 0.00 C ATOM 802 CD2 TYR A 52 -2.348 -10.511 23.756 1.00 0.00 C ATOM 803 CE1 TYR A 52 -4.308 -8.518 23.871 1.00 0.00 C ATOM 804 CE2 TYR A 52 -3.257 -10.485 24.820 1.00 0.00 C ATOM 805 CZ TYR A 52 -4.237 -9.488 24.878 1.00 0.00 C ATOM 806 OH TYR A 52 -5.135 -9.462 25.927 1.00 0.00 O ATOM 0 H TYR A 52 -0.138 -10.774 19.837 1.00 0.00 H new ATOM 0 HA TYR A 52 -2.794 -10.961 20.659 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.566 -10.155 21.864 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.094 -8.555 21.383 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.453 -7.797 22.032 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.591 -11.280 23.711 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.065 -7.749 23.914 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.202 -11.234 25.596 1.00 0.00 H new ATOM 0 HH TYR A 52 -4.947 -10.206 26.537 1.00 0.00 H new ATOM 816 N GLN A 53 -2.242 -8.157 18.991 1.00 0.00 N ATOM 817 CA GLN A 53 -2.957 -7.071 18.260 1.00 0.00 C ATOM 818 C GLN A 53 -3.665 -7.655 17.036 1.00 0.00 C ATOM 819 O GLN A 53 -4.851 -7.469 16.851 1.00 0.00 O ATOM 820 CB GLN A 53 -1.950 -6.012 17.810 1.00 0.00 C ATOM 821 CG GLN A 53 -1.099 -5.578 19.005 1.00 0.00 C ATOM 822 CD GLN A 53 -0.167 -4.441 18.583 1.00 0.00 C ATOM 823 OE1 GLN A 53 0.996 -4.431 18.936 1.00 0.00 O ATOM 824 NE2 GLN A 53 -0.631 -3.475 17.839 1.00 0.00 N ATOM 0 H GLN A 53 -1.224 -8.110 18.949 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.695 -6.615 18.920 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.312 -6.413 17.022 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.473 -5.152 17.391 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.741 -5.251 19.823 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.516 -6.421 19.375 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.607 -3.483 17.543 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.018 -2.712 17.554 1.00 0.00 H new ATOM 833 N LEU A 54 -2.953 -8.360 16.198 1.00 0.00 N ATOM 834 CA LEU A 54 -3.607 -8.947 14.996 1.00 0.00 C ATOM 835 C LEU A 54 -4.790 -9.793 15.439 1.00 0.00 C ATOM 836 O LEU A 54 -5.814 -9.855 14.789 1.00 0.00 O ATOM 837 CB LEU A 54 -2.615 -9.813 14.234 1.00 0.00 C ATOM 838 CG LEU A 54 -1.466 -8.943 13.727 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.431 -9.836 13.031 1.00 0.00 C ATOM 840 CD2 LEU A 54 -1.995 -7.889 12.736 1.00 0.00 C ATOM 0 H LEU A 54 -1.956 -8.553 16.293 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.950 -8.146 14.341 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.231 -10.601 14.882 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.112 -10.303 13.397 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.003 -8.429 14.569 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.393 -9.222 12.666 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.049 -10.571 13.740 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -0.900 -10.350 12.192 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.167 -7.275 12.382 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.464 -8.389 11.889 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.728 -7.256 13.235 1.00 0.00 H new ATOM 852 N GLU A 55 -4.647 -10.436 16.552 1.00 0.00 N ATOM 853 CA GLU A 55 -5.747 -11.286 17.081 1.00 0.00 C ATOM 854 C GLU A 55 -6.850 -10.384 17.637 1.00 0.00 C ATOM 855 O GLU A 55 -7.922 -10.833 17.989 1.00 0.00 O ATOM 856 CB GLU A 55 -5.197 -12.182 18.195 1.00 0.00 C ATOM 857 CG GLU A 55 -6.164 -13.345 18.493 1.00 0.00 C ATOM 858 CD GLU A 55 -7.264 -12.881 19.452 1.00 0.00 C ATOM 859 OE1 GLU A 55 -6.930 -12.283 20.461 1.00 0.00 O ATOM 860 OE2 GLU A 55 -8.422 -13.132 19.159 1.00 0.00 O ATOM 0 H GLU A 55 -3.806 -10.412 17.129 1.00 0.00 H new ATOM 0 HA GLU A 55 -6.155 -11.909 16.286 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.225 -12.578 17.902 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.042 -11.592 19.098 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.608 -13.706 17.565 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -5.617 -14.180 18.931 1.00 0.00 H new ATOM 867 N ASN A 56 -6.582 -9.113 17.734 1.00 0.00 N ATOM 868 CA ASN A 56 -7.598 -8.174 18.292 1.00 0.00 C ATOM 869 C ASN A 56 -8.662 -7.835 17.242 1.00 0.00 C ATOM 870 O ASN A 56 -9.752 -7.411 17.572 1.00 0.00 O ATOM 871 CB ASN A 56 -6.889 -6.890 18.728 1.00 0.00 C ATOM 872 CG ASN A 56 -7.798 -6.083 19.656 1.00 0.00 C ATOM 873 OD1 ASN A 56 -9.007 -6.162 19.562 1.00 0.00 O ATOM 874 ND2 ASN A 56 -7.261 -5.305 20.554 1.00 0.00 N ATOM 0 H ASN A 56 -5.702 -8.681 17.451 1.00 0.00 H new ATOM 0 HA ASN A 56 -8.092 -8.647 19.141 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.958 -7.134 19.239 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.626 -6.294 17.854 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.856 -4.761 21.179 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -6.246 -5.240 20.631 1.00 0.00 H new ATOM 881 N TYR A 57 -8.351 -7.994 15.984 1.00 0.00 N ATOM 882 CA TYR A 57 -9.334 -7.655 14.908 1.00 0.00 C ATOM 883 C TYR A 57 -10.017 -8.924 14.388 1.00 0.00 C ATOM 884 O TYR A 57 -10.935 -8.863 13.594 1.00 0.00 O ATOM 885 CB TYR A 57 -8.572 -6.972 13.774 1.00 0.00 C ATOM 886 CG TYR A 57 -7.545 -6.038 14.374 1.00 0.00 C ATOM 887 CD1 TYR A 57 -7.907 -4.759 14.821 1.00 0.00 C ATOM 888 CD2 TYR A 57 -6.226 -6.462 14.483 1.00 0.00 C ATOM 889 CE1 TYR A 57 -6.941 -3.912 15.372 1.00 0.00 C ATOM 890 CE2 TYR A 57 -5.254 -5.618 15.035 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.612 -4.341 15.481 1.00 0.00 C ATOM 892 OH TYR A 57 -4.658 -3.505 16.025 1.00 0.00 O ATOM 0 H TYR A 57 -7.454 -8.346 15.651 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.106 -6.994 15.302 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.084 -7.716 13.145 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.260 -6.417 13.136 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.932 -4.428 14.740 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.949 -7.448 14.140 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.220 -2.926 15.714 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.230 -5.952 15.116 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.530 -2.730 15.439 1.00 0.00 H new ATOM 902 N CYS A 58 -9.582 -10.071 14.827 1.00 0.00 N ATOM 903 CA CYS A 58 -10.209 -11.334 14.358 1.00 0.00 C ATOM 904 C CYS A 58 -11.672 -11.367 14.787 1.00 0.00 C ATOM 905 O CYS A 58 -12.001 -11.732 15.898 1.00 0.00 O ATOM 906 CB CYS A 58 -9.458 -12.522 14.952 1.00 0.00 C ATOM 907 SG CYS A 58 -7.758 -12.514 14.332 1.00 0.00 S ATOM 0 H CYS A 58 -8.817 -10.187 15.492 1.00 0.00 H new ATOM 0 HA CYS A 58 -10.159 -11.389 13.271 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -9.462 -12.464 16.040 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -9.953 -13.454 14.681 1.00 0.00 H new ATOM 912 N GLY A 59 -12.553 -10.981 13.907 1.00 0.00 N ATOM 913 CA GLY A 59 -14.003 -10.982 14.251 1.00 0.00 C ATOM 914 C GLY A 59 -14.246 -10.056 15.445 1.00 0.00 C ATOM 915 O GLY A 59 -14.156 -8.853 15.264 1.00 0.00 O ATOM 916 OXT GLY A 59 -14.518 -10.566 16.519 1.00 0.00 O ATOM 0 H GLY A 59 -12.332 -10.664 12.963 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -14.591 -10.651 13.395 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -14.330 -11.994 14.490 1.00 0.00 H new