USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 368 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 6 CYS SG : rot 151:sc= 0.102 USER MOD Set 1.2: A 9 CYS SG : rot 157:sc= -0.536 USER MOD Set 1.3: A 43 CYS SG : rot 35:sc= 1.7 USER MOD Set 1.4: A 44 CYS SG : rot -64:sc= 0.939 USER MOD Single : A 8 SER OG : rot 74:sc= -1.25! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0459 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot -84:sc= 1.16 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -135:sc= -0.154 (180deg=-1.94!) USER MOD Single : A 42 TYR OH : rot 180:sc= -0.104 USER MOD Single : A 47 MET CE :methyl -169:sc= -1.89 (180deg=-2.63) USER MOD Single : A 50 SER OG : rot 119:sc= 1.31 USER MOD Single : A 51 HIS : no HD1:sc=-0.00173 X(o=-0.0017,f=-0.041) USER MOD ----------------------------------------------------------------- ATOM 91 N CYS A 6 0.468 6.504 7.676 1.00 0.00 N ATOM 92 CA CYS A 6 1.000 6.891 6.379 1.00 0.00 C ATOM 93 C CYS A 6 0.823 5.775 5.360 1.00 0.00 C ATOM 94 O CYS A 6 1.471 4.734 5.431 1.00 0.00 O ATOM 95 CB CYS A 6 2.467 7.320 6.494 1.00 0.00 C ATOM 96 SG CYS A 6 3.652 5.974 6.717 1.00 0.00 S ATOM 0 HA CYS A 6 0.432 7.751 6.024 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.737 7.875 5.595 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.562 8.008 7.334 1.00 0.00 H new ATOM 0 HG CYS A 6 4.799 6.318 6.212 1.00 0.00 H new ATOM 101 N LEU A 7 -0.119 5.993 4.450 1.00 0.00 N ATOM 102 CA LEU A 7 -0.411 5.059 3.380 1.00 0.00 C ATOM 103 C LEU A 7 -0.405 5.816 2.062 1.00 0.00 C ATOM 104 O LEU A 7 -1.275 5.627 1.218 1.00 0.00 O ATOM 105 CB LEU A 7 -1.788 4.413 3.588 1.00 0.00 C ATOM 106 CG LEU A 7 -1.916 3.309 4.656 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.572 2.718 5.066 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.648 3.853 5.872 1.00 0.00 C ATOM 0 H LEU A 7 -0.703 6.829 4.438 1.00 0.00 H new ATOM 0 HA LEU A 7 0.343 4.272 3.373 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.493 5.205 3.840 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.107 3.993 2.634 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.489 2.496 4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.729 1.947 5.820 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.086 2.280 4.194 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.061 3.504 5.477 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.736 3.069 6.624 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.091 4.693 6.287 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.643 4.188 5.578 1.00 0.00 H new ATOM 120 N SER A 8 0.533 6.743 1.946 1.00 0.00 N ATOM 121 CA SER A 8 0.651 7.588 0.763 1.00 0.00 C ATOM 122 C SER A 8 1.783 8.595 0.943 1.00 0.00 C ATOM 123 O SER A 8 2.598 8.800 0.044 1.00 0.00 O ATOM 124 CB SER A 8 -0.666 8.325 0.507 1.00 0.00 C ATOM 125 OG SER A 8 -1.553 7.537 -0.268 1.00 0.00 O ATOM 0 H SER A 8 1.232 6.932 2.664 1.00 0.00 H new ATOM 0 HA SER A 8 0.876 6.955 -0.095 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.136 8.577 1.458 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.466 9.265 -0.008 1.00 0.00 H new ATOM 0 HG SER A 8 -1.921 6.817 0.286 1.00 0.00 H new ATOM 131 N CYS A 9 1.825 9.215 2.119 1.00 0.00 N ATOM 132 CA CYS A 9 2.862 10.191 2.441 1.00 0.00 C ATOM 133 C CYS A 9 2.974 11.260 1.360 1.00 0.00 C ATOM 134 O CYS A 9 4.033 11.857 1.172 1.00 0.00 O ATOM 135 CB CYS A 9 4.207 9.488 2.624 1.00 0.00 C ATOM 136 SG CYS A 9 4.630 9.140 4.349 1.00 0.00 S ATOM 0 H CYS A 9 1.150 9.058 2.868 1.00 0.00 H new ATOM 0 HA CYS A 9 2.582 10.682 3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.193 8.550 2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.991 10.107 2.187 1.00 0.00 H new ATOM 0 HG CYS A 9 5.485 8.162 4.397 1.00 0.00 H new ATOM 141 N GLY A 10 1.869 11.512 0.665 1.00 0.00 N ATOM 142 CA GLY A 10 1.867 12.516 -0.382 1.00 0.00 C ATOM 143 C GLY A 10 1.391 11.960 -1.706 1.00 0.00 C ATOM 144 O GLY A 10 0.864 12.691 -2.545 1.00 0.00 O ATOM 0 H GLY A 10 0.977 11.039 0.808 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.225 13.346 -0.086 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.873 12.918 -0.499 1.00 0.00 H new ATOM 148 N LYS A 11 1.577 10.660 -1.892 1.00 0.00 N ATOM 149 CA LYS A 11 1.172 10.000 -3.125 1.00 0.00 C ATOM 150 C LYS A 11 0.059 8.989 -2.858 1.00 0.00 C ATOM 151 O LYS A 11 0.209 8.100 -2.022 1.00 0.00 O ATOM 152 CB LYS A 11 2.374 9.297 -3.754 1.00 0.00 C ATOM 153 CG LYS A 11 3.022 10.094 -4.871 1.00 0.00 C ATOM 154 CD LYS A 11 3.365 11.496 -4.406 1.00 0.00 C ATOM 155 CE LYS A 11 2.560 12.546 -5.155 1.00 0.00 C ATOM 156 NZ LYS A 11 3.000 12.676 -6.571 1.00 0.00 N ATOM 0 H LYS A 11 2.006 10.041 -1.204 1.00 0.00 H new ATOM 0 HA LYS A 11 0.793 10.755 -3.814 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.116 9.100 -2.980 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.057 8.330 -4.144 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.926 9.587 -5.208 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.348 10.145 -5.726 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.172 11.583 -3.337 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.429 11.679 -4.554 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.503 12.282 -5.126 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.662 13.508 -4.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.427 13.401 -7.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.002 12.953 -6.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.879 11.765 -7.057 1.00 0.00 H new ATOM 170 N PRO A 12 -1.081 9.112 -3.561 1.00 0.00 N ATOM 171 CA PRO A 12 -2.212 8.197 -3.384 1.00 0.00 C ATOM 172 C PRO A 12 -1.816 6.744 -3.621 1.00 0.00 C ATOM 173 O PRO A 12 -1.179 6.420 -4.623 1.00 0.00 O ATOM 174 CB PRO A 12 -3.221 8.652 -4.442 1.00 0.00 C ATOM 175 CG PRO A 12 -2.847 10.061 -4.750 1.00 0.00 C ATOM 176 CD PRO A 12 -1.356 10.138 -4.582 1.00 0.00 C ATOM 0 HA PRO A 12 -2.604 8.230 -2.367 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.168 8.026 -5.333 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.242 8.588 -4.067 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.140 10.330 -5.765 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.352 10.755 -4.078 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.834 9.928 -5.515 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.038 11.128 -4.255 1.00 0.00 H new ATOM 184 N VAL A 13 -2.197 5.873 -2.694 1.00 0.00 N ATOM 185 CA VAL A 13 -1.879 4.455 -2.806 1.00 0.00 C ATOM 186 C VAL A 13 -3.120 3.638 -3.169 1.00 0.00 C ATOM 187 O VAL A 13 -3.014 2.534 -3.702 1.00 0.00 O ATOM 188 CB VAL A 13 -1.264 3.912 -1.495 1.00 0.00 C ATOM 189 CG1 VAL A 13 -0.120 4.807 -1.035 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.319 3.794 -0.402 1.00 0.00 C ATOM 0 H VAL A 13 -2.725 6.123 -1.858 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.144 4.353 -3.605 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.871 2.915 -1.694 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.302 4.412 -0.111 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.652 4.835 -1.804 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.495 5.816 -0.860 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.859 3.410 0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.750 4.776 -0.204 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.105 3.112 -0.727 1.00 0.00 H new ATOM 200 N SER A 14 -4.295 4.188 -2.873 1.00 0.00 N ATOM 201 CA SER A 14 -5.554 3.510 -3.160 1.00 0.00 C ATOM 202 C SER A 14 -5.675 3.184 -4.646 1.00 0.00 C ATOM 203 O SER A 14 -6.018 2.062 -5.019 1.00 0.00 O ATOM 204 CB SER A 14 -6.735 4.381 -2.721 1.00 0.00 C ATOM 205 OG SER A 14 -6.383 5.198 -1.619 1.00 0.00 O ATOM 0 H SER A 14 -4.400 5.103 -2.434 1.00 0.00 H new ATOM 0 HA SER A 14 -5.569 2.575 -2.601 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.059 5.007 -3.553 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.579 3.746 -2.452 1.00 0.00 H new ATOM 0 HG SER A 14 -7.153 5.746 -1.359 1.00 0.00 H new ATOM 211 N ALA A 15 -5.399 4.172 -5.488 1.00 0.00 N ATOM 212 CA ALA A 15 -5.478 3.985 -6.932 1.00 0.00 C ATOM 213 C ALA A 15 -4.522 2.890 -7.391 1.00 0.00 C ATOM 214 O ALA A 15 -4.805 2.164 -8.346 1.00 0.00 O ATOM 215 CB ALA A 15 -5.177 5.291 -7.651 1.00 0.00 C ATOM 0 H ALA A 15 -5.119 5.109 -5.197 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.493 3.675 -7.182 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.240 5.136 -8.728 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.902 6.047 -7.350 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.173 5.627 -7.391 1.00 0.00 H new ATOM 221 N TYR A 16 -3.387 2.779 -6.709 1.00 0.00 N ATOM 222 CA TYR A 16 -2.388 1.776 -7.043 1.00 0.00 C ATOM 223 C TYR A 16 -2.671 0.457 -6.334 1.00 0.00 C ATOM 224 O TYR A 16 -2.279 -0.610 -6.808 1.00 0.00 O ATOM 225 CB TYR A 16 -0.998 2.281 -6.668 1.00 0.00 C ATOM 226 CG TYR A 16 -0.304 3.025 -7.786 1.00 0.00 C ATOM 227 CD1 TYR A 16 0.230 2.342 -8.872 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.191 4.409 -7.761 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.868 3.016 -9.895 1.00 0.00 C ATOM 230 CE2 TYR A 16 0.445 5.091 -8.782 1.00 0.00 C ATOM 231 CZ TYR A 16 0.971 4.391 -9.846 1.00 0.00 C ATOM 232 OH TYR A 16 1.603 5.067 -10.864 1.00 0.00 O ATOM 0 H TYR A 16 -3.137 3.374 -5.919 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.432 1.599 -8.118 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.080 2.938 -5.802 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.381 1.434 -6.368 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.145 1.266 -8.917 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.606 4.961 -6.931 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.284 2.470 -10.729 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.529 6.167 -8.746 1.00 0.00 H new ATOM 0 HH TYR A 16 1.588 6.029 -10.677 1.00 0.00 H new ATOM 242 N PHE A 17 -3.365 0.532 -5.200 1.00 0.00 N ATOM 243 CA PHE A 17 -3.707 -0.663 -4.432 1.00 0.00 C ATOM 244 C PHE A 17 -4.261 -1.750 -5.347 1.00 0.00 C ATOM 245 O PHE A 17 -4.113 -2.941 -5.079 1.00 0.00 O ATOM 246 CB PHE A 17 -4.728 -0.329 -3.337 1.00 0.00 C ATOM 247 CG PHE A 17 -4.117 0.121 -2.033 1.00 0.00 C ATOM 248 CD1 PHE A 17 -2.780 0.488 -1.954 1.00 0.00 C ATOM 249 CD2 PHE A 17 -4.891 0.184 -0.883 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.228 0.897 -0.756 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.343 0.599 0.316 1.00 0.00 C ATOM 252 CZ PHE A 17 -3.012 0.958 0.379 1.00 0.00 C ATOM 0 H PHE A 17 -3.701 1.405 -4.794 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.797 -1.033 -3.960 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.392 0.454 -3.703 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.344 -1.209 -3.151 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.164 0.453 -2.841 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -5.934 -0.094 -0.925 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.184 1.169 -0.707 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.957 0.642 1.204 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.584 1.286 1.315 1.00 0.00 H new ATOM 262 N ASN A 18 -4.875 -1.324 -6.448 1.00 0.00 N ATOM 263 CA ASN A 18 -5.412 -2.256 -7.428 1.00 0.00 C ATOM 264 C ASN A 18 -4.295 -3.122 -7.994 1.00 0.00 C ATOM 265 O ASN A 18 -4.458 -4.329 -8.168 1.00 0.00 O ATOM 266 CB ASN A 18 -6.112 -1.499 -8.558 1.00 0.00 C ATOM 267 CG ASN A 18 -7.614 -1.427 -8.364 1.00 0.00 C ATOM 268 OD1 ASN A 18 -8.132 -0.472 -7.789 1.00 0.00 O ATOM 269 ND2 ASN A 18 -8.321 -2.443 -8.847 1.00 0.00 N ATOM 0 H ASN A 18 -5.011 -0.340 -6.681 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.142 -2.897 -6.934 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.708 -0.489 -8.619 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.894 -1.987 -9.508 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.336 -2.451 -8.747 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.849 -3.215 -9.317 1.00 0.00 H new ATOM 276 N GLU A 19 -3.152 -2.498 -8.265 1.00 0.00 N ATOM 277 CA GLU A 19 -1.995 -3.222 -8.776 1.00 0.00 C ATOM 278 C GLU A 19 -1.594 -4.312 -7.794 1.00 0.00 C ATOM 279 O GLU A 19 -1.442 -5.475 -8.164 1.00 0.00 O ATOM 280 CB GLU A 19 -0.822 -2.267 -9.016 1.00 0.00 C ATOM 281 CG GLU A 19 0.028 -2.641 -10.220 1.00 0.00 C ATOM 282 CD GLU A 19 -0.645 -2.307 -11.537 1.00 0.00 C ATOM 283 OE1 GLU A 19 -1.799 -2.741 -11.742 1.00 0.00 O ATOM 284 OE2 GLU A 19 -0.019 -1.612 -12.364 1.00 0.00 O ATOM 0 H GLU A 19 -3.004 -1.497 -8.140 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.262 -3.680 -9.728 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.208 -1.257 -9.154 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.191 -2.249 -8.127 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.983 -2.119 -10.162 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.246 -3.709 -10.188 1.00 0.00 H new ATOM 291 N TYR A 20 -1.456 -3.928 -6.530 1.00 0.00 N ATOM 292 CA TYR A 20 -1.119 -4.874 -5.477 1.00 0.00 C ATOM 293 C TYR A 20 -2.119 -6.024 -5.464 1.00 0.00 C ATOM 294 O TYR A 20 -1.741 -7.196 -5.451 1.00 0.00 O ATOM 295 CB TYR A 20 -1.119 -4.165 -4.120 1.00 0.00 C ATOM 296 CG TYR A 20 -1.004 -5.100 -2.936 1.00 0.00 C ATOM 297 CD1 TYR A 20 -2.124 -5.740 -2.420 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.223 -5.333 -2.330 1.00 0.00 C ATOM 299 CE1 TYR A 20 -2.023 -6.590 -1.336 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.332 -6.180 -1.243 1.00 0.00 C ATOM 301 CZ TYR A 20 -0.793 -6.808 -0.752 1.00 0.00 C ATOM 302 OH TYR A 20 -0.688 -7.654 0.328 1.00 0.00 O ATOM 0 H TYR A 20 -1.573 -2.966 -6.211 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.124 -5.276 -5.669 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.291 -3.457 -4.092 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.037 -3.586 -4.024 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.089 -5.570 -2.874 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.107 -4.845 -2.714 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.903 -7.081 -0.948 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.293 -6.349 -0.781 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.902 -7.164 1.149 1.00 0.00 H new ATOM 312 N GLN A 21 -3.399 -5.672 -5.480 1.00 0.00 N ATOM 313 CA GLN A 21 -4.470 -6.662 -5.478 1.00 0.00 C ATOM 314 C GLN A 21 -4.326 -7.616 -6.657 1.00 0.00 C ATOM 315 O GLN A 21 -4.252 -8.832 -6.481 1.00 0.00 O ATOM 316 CB GLN A 21 -5.831 -5.965 -5.530 1.00 0.00 C ATOM 317 CG GLN A 21 -6.999 -6.921 -5.698 1.00 0.00 C ATOM 318 CD GLN A 21 -8.250 -6.440 -4.988 1.00 0.00 C ATOM 319 OE1 GLN A 21 -9.143 -5.857 -5.604 1.00 0.00 O ATOM 320 NE2 GLN A 21 -8.317 -6.679 -3.682 1.00 0.00 N ATOM 0 H GLN A 21 -3.722 -4.705 -5.495 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.401 -7.240 -4.557 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.971 -5.391 -4.614 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.834 -5.253 -6.355 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.213 -7.045 -6.760 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.720 -7.901 -5.312 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.553 -7.166 -3.213 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.132 -6.376 -3.149 1.00 0.00 H new ATOM 329 N ARG A 22 -4.282 -7.055 -7.861 1.00 0.00 N ATOM 330 CA ARG A 22 -4.138 -7.854 -9.069 1.00 0.00 C ATOM 331 C ARG A 22 -2.867 -8.693 -9.014 1.00 0.00 C ATOM 332 O ARG A 22 -2.902 -9.908 -9.211 1.00 0.00 O ATOM 333 CB ARG A 22 -4.118 -6.949 -10.303 1.00 0.00 C ATOM 334 CG ARG A 22 -3.782 -7.683 -11.592 1.00 0.00 C ATOM 335 CD ARG A 22 -4.322 -6.949 -12.807 1.00 0.00 C ATOM 336 NE ARG A 22 -3.386 -6.983 -13.927 1.00 0.00 N ATOM 337 CZ ARG A 22 -3.275 -8.010 -14.764 1.00 0.00 C ATOM 338 NH1 ARG A 22 -4.039 -9.083 -14.607 1.00 0.00 N ATOM 339 NH2 ARG A 22 -2.401 -7.964 -15.759 1.00 0.00 N ATOM 0 H ARG A 22 -4.344 -6.050 -8.024 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.992 -8.527 -9.137 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.093 -6.473 -10.410 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.390 -6.153 -10.148 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.701 -7.789 -11.680 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.199 -8.689 -11.558 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.268 -7.398 -13.111 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.532 -5.913 -12.541 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.783 -6.173 -14.076 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.714 -9.121 -13.843 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.952 -9.870 -15.250 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.813 -7.140 -15.883 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.317 -8.752 -16.401 1.00 0.00 H new ATOM 353 N ARG A 23 -1.743 -8.037 -8.744 1.00 0.00 N ATOM 354 CA ARG A 23 -0.462 -8.729 -8.659 1.00 0.00 C ATOM 355 C ARG A 23 -0.502 -9.810 -7.584 1.00 0.00 C ATOM 356 O ARG A 23 -0.445 -11.001 -7.888 1.00 0.00 O ATOM 357 CB ARG A 23 0.661 -7.735 -8.362 1.00 0.00 C ATOM 358 CG ARG A 23 1.448 -7.309 -9.593 1.00 0.00 C ATOM 359 CD ARG A 23 0.534 -6.987 -10.764 1.00 0.00 C ATOM 360 NE ARG A 23 1.000 -5.830 -11.521 1.00 0.00 N ATOM 361 CZ ARG A 23 0.641 -5.578 -12.775 1.00 0.00 C ATOM 362 NH1 ARG A 23 -0.184 -6.401 -13.409 1.00 0.00 N ATOM 363 NH2 ARG A 23 1.109 -4.505 -13.397 1.00 0.00 N ATOM 0 H ARG A 23 -1.693 -7.031 -8.581 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.268 -9.204 -9.620 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.234 -6.849 -7.891 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.346 -8.181 -7.641 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.053 -6.435 -9.353 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.137 -8.105 -9.877 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.474 -7.852 -11.425 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.474 -6.797 -10.395 1.00 0.00 H new ATOM 0 HE ARG A 23 1.637 -5.179 -11.062 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.544 -7.229 -12.934 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.459 -6.206 -14.372 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.745 -3.872 -12.913 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.833 -4.313 -14.360 1.00 0.00 H new ATOM 377 N VAL A 24 -0.621 -9.389 -6.326 1.00 0.00 N ATOM 378 CA VAL A 24 -0.682 -10.328 -5.208 1.00 0.00 C ATOM 379 C VAL A 24 -1.681 -11.447 -5.489 1.00 0.00 C ATOM 380 O VAL A 24 -1.513 -12.574 -5.023 1.00 0.00 O ATOM 381 CB VAL A 24 -1.075 -9.622 -3.894 1.00 0.00 C ATOM 382 CG1 VAL A 24 -1.138 -10.622 -2.747 1.00 0.00 C ATOM 383 CG2 VAL A 24 -0.098 -8.501 -3.576 1.00 0.00 C ATOM 0 H VAL A 24 -0.677 -8.407 -6.056 1.00 0.00 H new ATOM 0 HA VAL A 24 0.317 -10.750 -5.096 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.066 -9.186 -4.022 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.417 -10.105 -1.829 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.880 -11.388 -2.972 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.162 -11.090 -2.618 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.392 -8.015 -2.646 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.906 -8.913 -3.469 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.106 -7.771 -4.385 1.00 0.00 H new ATOM 393 N ALA A 25 -2.719 -11.127 -6.255 1.00 0.00 N ATOM 394 CA ALA A 25 -3.742 -12.105 -6.604 1.00 0.00 C ATOM 395 C ALA A 25 -3.155 -13.226 -7.455 1.00 0.00 C ATOM 396 O ALA A 25 -3.195 -14.396 -7.074 1.00 0.00 O ATOM 397 CB ALA A 25 -4.891 -11.429 -7.337 1.00 0.00 C ATOM 0 H ALA A 25 -2.874 -10.198 -6.646 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.124 -12.543 -5.682 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.647 -12.172 -7.591 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.333 -10.666 -6.696 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.517 -10.965 -8.250 1.00 0.00 H new ATOM 403 N ASP A 26 -2.607 -12.859 -8.610 1.00 0.00 N ATOM 404 CA ASP A 26 -2.007 -13.832 -9.515 1.00 0.00 C ATOM 405 C ASP A 26 -0.823 -14.532 -8.855 1.00 0.00 C ATOM 406 O ASP A 26 -0.470 -15.653 -9.220 1.00 0.00 O ATOM 407 CB ASP A 26 -1.554 -13.146 -10.805 1.00 0.00 C ATOM 408 CG ASP A 26 -2.717 -12.792 -11.711 1.00 0.00 C ATOM 409 OD1 ASP A 26 -3.572 -11.985 -11.293 1.00 0.00 O ATOM 410 OD2 ASP A 26 -2.771 -13.322 -12.843 1.00 0.00 O ATOM 0 H ASP A 26 -2.566 -11.895 -8.940 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.761 -14.582 -9.755 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.002 -12.240 -10.557 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.867 -13.802 -11.340 1.00 0.00 H new ATOM 415 N GLY A 27 -0.215 -13.863 -7.880 1.00 0.00 N ATOM 416 CA GLY A 27 0.920 -14.439 -7.182 1.00 0.00 C ATOM 417 C GLY A 27 2.210 -13.691 -7.454 1.00 0.00 C ATOM 418 O GLY A 27 3.290 -14.282 -7.447 1.00 0.00 O ATOM 0 H GLY A 27 -0.488 -12.933 -7.561 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.722 -14.437 -6.110 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.037 -15.480 -7.483 1.00 0.00 H new ATOM 422 N GLU A 28 2.101 -12.387 -7.685 1.00 0.00 N ATOM 423 CA GLU A 28 3.265 -11.563 -7.964 1.00 0.00 C ATOM 424 C GLU A 28 3.809 -10.929 -6.689 1.00 0.00 C ATOM 425 O GLU A 28 3.051 -10.555 -5.794 1.00 0.00 O ATOM 426 CB GLU A 28 2.908 -10.472 -8.973 1.00 0.00 C ATOM 427 CG GLU A 28 2.353 -11.013 -10.279 1.00 0.00 C ATOM 428 CD GLU A 28 3.002 -10.379 -11.494 1.00 0.00 C ATOM 429 OE1 GLU A 28 4.178 -9.969 -11.392 1.00 0.00 O ATOM 430 OE2 GLU A 28 2.335 -10.291 -12.546 1.00 0.00 O ATOM 0 H GLU A 28 1.216 -11.880 -7.684 1.00 0.00 H new ATOM 0 HA GLU A 28 4.039 -12.205 -8.384 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.175 -9.801 -8.526 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.797 -9.878 -9.184 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.502 -12.092 -10.314 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.278 -10.838 -10.313 1.00 0.00 H new ATOM 437 N ASP A 29 5.130 -10.802 -6.616 1.00 0.00 N ATOM 438 CA ASP A 29 5.779 -10.199 -5.458 1.00 0.00 C ATOM 439 C ASP A 29 5.223 -8.800 -5.200 1.00 0.00 C ATOM 440 O ASP A 29 5.423 -7.892 -6.008 1.00 0.00 O ATOM 441 CB ASP A 29 7.290 -10.118 -5.679 1.00 0.00 C ATOM 442 CG ASP A 29 7.649 -9.711 -7.096 1.00 0.00 C ATOM 443 OD1 ASP A 29 6.802 -9.078 -7.762 1.00 0.00 O ATOM 444 OD2 ASP A 29 8.773 -10.024 -7.538 1.00 0.00 O ATOM 0 H ASP A 29 5.772 -11.109 -7.346 1.00 0.00 H new ATOM 0 HA ASP A 29 5.577 -10.826 -4.589 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.718 -9.401 -4.979 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.739 -11.086 -5.458 1.00 0.00 H new ATOM 449 N PRO A 30 4.509 -8.599 -4.078 1.00 0.00 N ATOM 450 CA PRO A 30 3.936 -7.293 -3.741 1.00 0.00 C ATOM 451 C PRO A 30 5.009 -6.219 -3.627 1.00 0.00 C ATOM 452 O PRO A 30 4.849 -5.111 -4.138 1.00 0.00 O ATOM 453 CB PRO A 30 3.255 -7.519 -2.389 1.00 0.00 C ATOM 454 CG PRO A 30 3.078 -8.996 -2.283 1.00 0.00 C ATOM 455 CD PRO A 30 4.215 -9.610 -3.049 1.00 0.00 C ATOM 0 HA PRO A 30 3.249 -6.941 -4.510 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.866 -7.136 -1.571 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.296 -7.003 -2.340 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.093 -9.316 -1.241 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.118 -9.304 -2.698 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.078 -9.797 -2.409 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.933 -10.566 -3.492 1.00 0.00 H new ATOM 463 N LYS A 31 6.120 -6.563 -2.977 1.00 0.00 N ATOM 464 CA LYS A 31 7.233 -5.631 -2.815 1.00 0.00 C ATOM 465 C LYS A 31 7.561 -4.952 -4.141 1.00 0.00 C ATOM 466 O LYS A 31 7.753 -3.738 -4.200 1.00 0.00 O ATOM 467 CB LYS A 31 8.464 -6.359 -2.276 1.00 0.00 C ATOM 468 CG LYS A 31 8.945 -5.829 -0.934 1.00 0.00 C ATOM 469 CD LYS A 31 9.812 -6.847 -0.208 1.00 0.00 C ATOM 470 CE LYS A 31 8.974 -7.799 0.631 1.00 0.00 C ATOM 471 NZ LYS A 31 9.376 -9.219 0.429 1.00 0.00 N ATOM 0 H LYS A 31 6.272 -7.479 -2.555 1.00 0.00 H new ATOM 0 HA LYS A 31 6.937 -4.866 -2.097 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.234 -7.420 -2.177 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.273 -6.274 -3.002 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.512 -4.911 -1.087 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.086 -5.574 -0.314 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.392 -7.416 -0.935 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.525 -6.328 0.433 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.076 -7.539 1.685 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.922 -7.680 0.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.781 -9.835 1.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.255 -9.475 -0.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.373 -9.339 0.699 1.00 0.00 H new ATOM 485 N ASP A 32 7.582 -5.741 -5.210 1.00 0.00 N ATOM 486 CA ASP A 32 7.818 -5.204 -6.542 1.00 0.00 C ATOM 487 C ASP A 32 6.697 -4.242 -6.909 1.00 0.00 C ATOM 488 O ASP A 32 6.936 -3.163 -7.453 1.00 0.00 O ATOM 489 CB ASP A 32 7.897 -6.334 -7.569 1.00 0.00 C ATOM 490 CG ASP A 32 9.158 -6.267 -8.409 1.00 0.00 C ATOM 491 OD1 ASP A 32 9.506 -5.160 -8.873 1.00 0.00 O ATOM 492 OD2 ASP A 32 9.797 -7.322 -8.606 1.00 0.00 O ATOM 0 H ASP A 32 7.439 -6.750 -5.179 1.00 0.00 H new ATOM 0 HA ASP A 32 8.768 -4.670 -6.545 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.858 -7.293 -7.053 1.00 0.00 H new ATOM 0 HB3 ASP A 32 7.026 -6.288 -8.223 1.00 0.00 H new ATOM 497 N VAL A 33 5.471 -4.633 -6.574 1.00 0.00 N ATOM 498 CA VAL A 33 4.312 -3.793 -6.829 1.00 0.00 C ATOM 499 C VAL A 33 4.473 -2.450 -6.139 1.00 0.00 C ATOM 500 O VAL A 33 4.236 -1.404 -6.736 1.00 0.00 O ATOM 501 CB VAL A 33 3.009 -4.454 -6.340 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.808 -3.573 -6.661 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.851 -5.837 -6.953 1.00 0.00 C ATOM 0 H VAL A 33 5.258 -5.524 -6.127 1.00 0.00 H new ATOM 0 HA VAL A 33 4.247 -3.654 -7.908 1.00 0.00 H new ATOM 0 HB VAL A 33 3.063 -4.568 -5.257 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.897 -4.057 -6.308 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.922 -2.608 -6.166 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.745 -3.423 -7.739 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.925 -6.289 -6.597 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.819 -5.752 -8.039 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.695 -6.462 -6.663 1.00 0.00 H new ATOM 513 N LEU A 34 4.901 -2.484 -4.877 1.00 0.00 N ATOM 514 CA LEU A 34 5.112 -1.261 -4.109 1.00 0.00 C ATOM 515 C LEU A 34 5.907 -0.251 -4.923 1.00 0.00 C ATOM 516 O LEU A 34 5.571 0.932 -4.967 1.00 0.00 O ATOM 517 CB LEU A 34 5.848 -1.566 -2.806 1.00 0.00 C ATOM 518 CG LEU A 34 4.960 -2.042 -1.654 1.00 0.00 C ATOM 519 CD1 LEU A 34 4.209 -0.869 -1.044 1.00 0.00 C ATOM 520 CD2 LEU A 34 3.986 -3.104 -2.133 1.00 0.00 C ATOM 0 H LEU A 34 5.107 -3.343 -4.368 1.00 0.00 H new ATOM 0 HA LEU A 34 4.136 -0.837 -3.873 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.601 -2.329 -3.003 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.379 -0.669 -2.488 1.00 0.00 H new ATOM 0 HG LEU A 34 5.598 -2.482 -0.888 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.582 -1.224 -0.226 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.923 -0.138 -0.663 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.583 -0.402 -1.805 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.364 -3.429 -1.299 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.353 -2.690 -2.918 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.541 -3.956 -2.526 1.00 0.00 H new ATOM 532 N ASP A 35 6.951 -0.735 -5.587 1.00 0.00 N ATOM 533 CA ASP A 35 7.766 0.116 -6.435 1.00 0.00 C ATOM 534 C ASP A 35 6.892 0.777 -7.493 1.00 0.00 C ATOM 535 O ASP A 35 7.079 1.944 -7.835 1.00 0.00 O ATOM 536 CB ASP A 35 8.873 -0.702 -7.103 1.00 0.00 C ATOM 537 CG ASP A 35 10.036 0.158 -7.556 1.00 0.00 C ATOM 538 OD1 ASP A 35 9.971 1.390 -7.367 1.00 0.00 O ATOM 539 OD2 ASP A 35 11.012 -0.402 -8.098 1.00 0.00 O ATOM 0 H ASP A 35 7.249 -1.710 -5.552 1.00 0.00 H new ATOM 0 HA ASP A 35 8.229 0.888 -5.820 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.234 -1.457 -6.405 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.461 -1.232 -7.962 1.00 0.00 H new ATOM 544 N ASP A 36 5.913 0.021 -7.983 1.00 0.00 N ATOM 545 CA ASP A 36 4.973 0.524 -8.977 1.00 0.00 C ATOM 546 C ASP A 36 3.907 1.389 -8.312 1.00 0.00 C ATOM 547 O ASP A 36 3.540 2.447 -8.822 1.00 0.00 O ATOM 548 CB ASP A 36 4.316 -0.643 -9.718 1.00 0.00 C ATOM 549 CG ASP A 36 4.891 -0.845 -11.106 1.00 0.00 C ATOM 550 OD1 ASP A 36 5.305 0.155 -11.729 1.00 0.00 O ATOM 551 OD2 ASP A 36 4.925 -2.003 -11.572 1.00 0.00 O ATOM 0 H ASP A 36 5.751 -0.947 -7.705 1.00 0.00 H new ATOM 0 HA ASP A 36 5.520 1.136 -9.694 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.445 -1.557 -9.138 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.244 -0.463 -9.795 1.00 0.00 H new ATOM 556 N LEU A 37 3.426 0.932 -7.158 1.00 0.00 N ATOM 557 CA LEU A 37 2.420 1.663 -6.396 1.00 0.00 C ATOM 558 C LEU A 37 2.824 3.125 -6.237 1.00 0.00 C ATOM 559 O LEU A 37 1.983 4.023 -6.254 1.00 0.00 O ATOM 560 CB LEU A 37 2.248 1.029 -5.015 1.00 0.00 C ATOM 561 CG LEU A 37 1.207 -0.090 -4.934 1.00 0.00 C ATOM 562 CD1 LEU A 37 1.779 -1.305 -4.222 1.00 0.00 C ATOM 563 CD2 LEU A 37 -0.044 0.406 -4.224 1.00 0.00 C ATOM 0 H LEU A 37 3.720 0.054 -6.730 1.00 0.00 H new ATOM 0 HA LEU A 37 1.476 1.615 -6.939 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.211 0.631 -4.694 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.973 1.810 -4.306 1.00 0.00 H new ATOM 0 HG LEU A 37 0.938 -0.386 -5.948 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.023 -2.089 -4.175 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.648 -1.671 -4.769 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.077 -1.027 -3.211 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.777 -0.399 -4.173 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.214 0.727 -3.215 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.466 1.246 -4.775 1.00 0.00 H new ATOM 575 N GLY A 38 4.123 3.348 -6.080 1.00 0.00 N ATOM 576 CA GLY A 38 4.634 4.694 -5.917 1.00 0.00 C ATOM 577 C GLY A 38 4.152 5.346 -4.638 1.00 0.00 C ATOM 578 O GLY A 38 3.443 6.352 -4.674 1.00 0.00 O ATOM 0 H GLY A 38 4.834 2.617 -6.063 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.724 4.668 -5.920 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.327 5.301 -6.769 1.00 0.00 H new ATOM 582 N LEU A 39 4.549 4.778 -3.505 1.00 0.00 N ATOM 583 CA LEU A 39 4.142 5.297 -2.206 1.00 0.00 C ATOM 584 C LEU A 39 5.244 6.148 -1.580 1.00 0.00 C ATOM 585 O LEU A 39 5.316 6.291 -0.358 1.00 0.00 O ATOM 586 CB LEU A 39 3.766 4.138 -1.286 1.00 0.00 C ATOM 587 CG LEU A 39 2.865 3.085 -1.930 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.694 2.013 -2.623 1.00 0.00 C ATOM 589 CD2 LEU A 39 1.947 2.463 -0.895 1.00 0.00 C ATOM 0 H LEU A 39 5.153 3.957 -3.460 1.00 0.00 H new ATOM 0 HA LEU A 39 3.273 5.939 -2.345 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.679 3.654 -0.940 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.264 4.538 -0.405 1.00 0.00 H new ATOM 0 HG LEU A 39 2.251 3.579 -2.683 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.031 1.275 -3.074 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.307 2.472 -3.399 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.339 1.524 -1.893 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.313 1.716 -1.373 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.545 1.988 -0.117 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.322 3.238 -0.450 1.00 0.00 H new ATOM 601 N LYS A 40 6.087 6.725 -2.429 1.00 0.00 N ATOM 602 CA LYS A 40 7.167 7.598 -1.978 1.00 0.00 C ATOM 603 C LYS A 40 8.131 6.879 -1.037 1.00 0.00 C ATOM 604 O LYS A 40 9.217 6.466 -1.445 1.00 0.00 O ATOM 605 CB LYS A 40 6.591 8.836 -1.285 1.00 0.00 C ATOM 606 CG LYS A 40 6.920 10.138 -1.994 1.00 0.00 C ATOM 607 CD LYS A 40 5.963 10.403 -3.144 1.00 0.00 C ATOM 608 CE LYS A 40 6.706 10.582 -4.457 1.00 0.00 C ATOM 609 NZ LYS A 40 6.527 9.412 -5.359 1.00 0.00 N ATOM 0 H LYS A 40 6.043 6.603 -3.441 1.00 0.00 H new ATOM 0 HA LYS A 40 7.730 7.900 -2.861 1.00 0.00 H new ATOM 0 HB2 LYS A 40 5.508 8.733 -1.217 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.972 8.881 -0.265 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.873 10.963 -1.283 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.942 10.100 -2.371 1.00 0.00 H new ATOM 0 HD2 LYS A 40 5.261 9.574 -3.232 1.00 0.00 H new ATOM 0 HD3 LYS A 40 5.376 11.297 -2.932 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.350 11.483 -4.956 1.00 0.00 H new ATOM 0 HE3 LYS A 40 7.768 10.727 -4.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.445 9.147 -5.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 6.146 8.611 -4.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.865 9.660 -6.122 1.00 0.00 H new ATOM 623 N ARG A 41 7.750 6.768 0.234 1.00 0.00 N ATOM 624 CA ARG A 41 8.610 6.148 1.236 1.00 0.00 C ATOM 625 C ARG A 41 8.162 4.733 1.570 1.00 0.00 C ATOM 626 O ARG A 41 7.094 4.287 1.149 1.00 0.00 O ATOM 627 CB ARG A 41 8.624 6.994 2.511 1.00 0.00 C ATOM 628 CG ARG A 41 9.590 8.165 2.452 1.00 0.00 C ATOM 629 CD ARG A 41 10.923 7.817 3.094 1.00 0.00 C ATOM 630 NE ARG A 41 11.757 8.998 3.296 1.00 0.00 N ATOM 631 CZ ARG A 41 11.508 9.924 4.215 1.00 0.00 C ATOM 632 NH1 ARG A 41 10.454 9.807 5.011 1.00 0.00 N ATOM 633 NH2 ARG A 41 12.314 10.970 4.340 1.00 0.00 N ATOM 0 H ARG A 41 6.854 7.099 0.592 1.00 0.00 H new ATOM 0 HA ARG A 41 9.614 6.093 0.816 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.619 7.372 2.698 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.888 6.358 3.356 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.749 8.455 1.414 1.00 0.00 H new ATOM 0 HG3 ARG A 41 9.153 9.025 2.960 1.00 0.00 H new ATOM 0 HD2 ARG A 41 10.747 7.329 4.053 1.00 0.00 H new ATOM 0 HD3 ARG A 41 11.453 7.102 2.465 1.00 0.00 H new ATOM 0 HE ARG A 41 12.575 9.119 2.699 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.832 9.004 4.919 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.266 10.520 5.716 1.00 0.00 H new ATOM 0 HH21 ARG A 41 13.126 11.064 3.730 1.00 0.00 H new ATOM 0 HH22 ARG A 41 12.122 11.680 5.046 1.00 0.00 H new ATOM 647 N TYR A 42 8.987 4.035 2.346 1.00 0.00 N ATOM 648 CA TYR A 42 8.678 2.677 2.770 1.00 0.00 C ATOM 649 C TYR A 42 7.922 2.682 4.094 1.00 0.00 C ATOM 650 O TYR A 42 7.228 1.721 4.425 1.00 0.00 O ATOM 651 CB TYR A 42 9.964 1.858 2.907 1.00 0.00 C ATOM 652 CG TYR A 42 9.742 0.364 2.856 1.00 0.00 C ATOM 653 CD1 TYR A 42 9.154 -0.308 3.921 1.00 0.00 C ATOM 654 CD2 TYR A 42 10.122 -0.376 1.743 1.00 0.00 C ATOM 655 CE1 TYR A 42 8.949 -1.674 3.877 1.00 0.00 C ATOM 656 CE2 TYR A 42 9.923 -1.742 1.692 1.00 0.00 C ATOM 657 CZ TYR A 42 9.335 -2.386 2.761 1.00 0.00 C ATOM 658 OH TYR A 42 9.134 -3.746 2.713 1.00 0.00 O ATOM 0 H TYR A 42 9.877 4.391 2.694 1.00 0.00 H new ATOM 0 HA TYR A 42 8.044 2.220 2.010 1.00 0.00 H new ATOM 0 HB2 TYR A 42 10.651 2.142 2.110 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.447 2.112 3.850 1.00 0.00 H new ATOM 0 HD1 TYR A 42 8.852 0.246 4.797 1.00 0.00 H new ATOM 0 HD2 TYR A 42 10.581 0.125 0.904 1.00 0.00 H new ATOM 0 HE1 TYR A 42 8.489 -2.181 4.712 1.00 0.00 H new ATOM 0 HE2 TYR A 42 10.226 -2.303 0.820 1.00 0.00 H new ATOM 0 HH TYR A 42 9.461 -4.095 1.858 1.00 0.00 H new ATOM 668 N CYS A 43 8.037 3.784 4.837 1.00 0.00 N ATOM 669 CA CYS A 43 7.341 3.925 6.113 1.00 0.00 C ATOM 670 C CYS A 43 5.877 3.509 5.979 1.00 0.00 C ATOM 671 O CYS A 43 5.258 3.047 6.937 1.00 0.00 O ATOM 672 CB CYS A 43 7.436 5.372 6.600 1.00 0.00 C ATOM 673 SG CYS A 43 6.923 6.597 5.376 1.00 0.00 S ATOM 0 H CYS A 43 8.605 4.590 4.576 1.00 0.00 H new ATOM 0 HA CYS A 43 7.817 3.270 6.843 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.820 5.485 7.492 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.465 5.578 6.895 1.00 0.00 H new ATOM 0 HG CYS A 43 5.946 6.117 4.665 1.00 0.00 H new ATOM 678 N CYS A 44 5.345 3.663 4.771 1.00 0.00 N ATOM 679 CA CYS A 44 3.967 3.283 4.473 1.00 0.00 C ATOM 680 C CYS A 44 3.905 1.814 4.072 1.00 0.00 C ATOM 681 O CYS A 44 3.155 1.029 4.650 1.00 0.00 O ATOM 682 CB CYS A 44 3.398 4.158 3.341 1.00 0.00 C ATOM 683 SG CYS A 44 4.176 5.784 3.161 1.00 0.00 S ATOM 0 H CYS A 44 5.852 4.052 3.976 1.00 0.00 H new ATOM 0 HA CYS A 44 3.365 3.436 5.369 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.499 3.618 2.400 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.331 4.300 3.514 1.00 0.00 H new ATOM 0 HG CYS A 44 3.948 6.495 4.225 1.00 0.00 H new ATOM 688 N ARG A 45 4.725 1.447 3.091 1.00 0.00 N ATOM 689 CA ARG A 45 4.768 0.078 2.586 1.00 0.00 C ATOM 690 C ARG A 45 4.804 -0.945 3.715 1.00 0.00 C ATOM 691 O ARG A 45 3.969 -1.846 3.767 1.00 0.00 O ATOM 692 CB ARG A 45 5.992 -0.124 1.691 1.00 0.00 C ATOM 693 CG ARG A 45 6.170 0.950 0.631 1.00 0.00 C ATOM 694 CD ARG A 45 7.319 0.613 -0.305 1.00 0.00 C ATOM 695 NE ARG A 45 7.460 1.593 -1.377 1.00 0.00 N ATOM 696 CZ ARG A 45 8.540 1.693 -2.145 1.00 0.00 C ATOM 697 NH1 ARG A 45 9.567 0.875 -1.958 1.00 0.00 N ATOM 698 NH2 ARG A 45 8.594 2.610 -3.100 1.00 0.00 N ATOM 0 H ARG A 45 5.373 2.084 2.627 1.00 0.00 H new ATOM 0 HA ARG A 45 3.856 -0.076 2.010 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.885 -0.154 2.316 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.914 -1.094 1.200 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.249 1.055 0.057 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.358 1.911 1.111 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.247 0.563 0.264 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.157 -0.375 -0.737 1.00 0.00 H new ATOM 0 HE ARG A 45 6.687 2.237 -1.546 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.529 0.168 -1.224 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.395 0.953 -2.548 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.806 3.241 -3.247 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.424 2.685 -3.688 1.00 0.00 H new ATOM 712 N ARG A 46 5.803 -0.825 4.595 1.00 0.00 N ATOM 713 CA ARG A 46 5.983 -1.769 5.704 1.00 0.00 C ATOM 714 C ARG A 46 4.650 -2.193 6.312 1.00 0.00 C ATOM 715 O ARG A 46 4.458 -3.357 6.662 1.00 0.00 O ATOM 716 CB ARG A 46 6.867 -1.157 6.790 1.00 0.00 C ATOM 717 CG ARG A 46 6.242 0.040 7.486 1.00 0.00 C ATOM 718 CD ARG A 46 7.277 0.814 8.286 1.00 0.00 C ATOM 719 NE ARG A 46 6.677 1.544 9.399 1.00 0.00 N ATOM 720 CZ ARG A 46 7.382 2.218 10.302 1.00 0.00 C ATOM 721 NH1 ARG A 46 8.705 2.257 10.220 1.00 0.00 N ATOM 722 NH2 ARG A 46 6.764 2.857 11.286 1.00 0.00 N ATOM 0 H ARG A 46 6.501 -0.082 4.561 1.00 0.00 H new ATOM 0 HA ARG A 46 6.467 -2.656 5.295 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.094 -1.921 7.534 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.815 -0.853 6.346 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.786 0.697 6.746 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.444 -0.297 8.148 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.029 0.124 8.669 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.792 1.515 7.629 1.00 0.00 H new ATOM 0 HE ARG A 46 5.661 1.536 9.489 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.184 1.769 9.463 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.244 2.775 10.914 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.746 2.832 11.351 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.306 3.374 11.978 1.00 0.00 H new ATOM 736 N MET A 47 3.733 -1.244 6.428 1.00 0.00 N ATOM 737 CA MET A 47 2.420 -1.526 6.983 1.00 0.00 C ATOM 738 C MET A 47 1.504 -2.115 5.917 1.00 0.00 C ATOM 739 O MET A 47 0.696 -3.001 6.196 1.00 0.00 O ATOM 740 CB MET A 47 1.797 -0.252 7.547 1.00 0.00 C ATOM 741 CG MET A 47 2.714 0.515 8.486 1.00 0.00 C ATOM 742 SD MET A 47 1.905 1.942 9.238 1.00 0.00 S ATOM 743 CE MET A 47 0.814 2.463 7.914 1.00 0.00 C ATOM 0 H MET A 47 3.875 -0.274 6.146 1.00 0.00 H new ATOM 0 HA MET A 47 2.539 -2.252 7.787 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.512 0.399 6.720 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.882 -0.511 8.079 1.00 0.00 H new ATOM 0 HG2 MET A 47 3.065 -0.154 9.272 1.00 0.00 H new ATOM 0 HG3 MET A 47 3.593 0.849 7.936 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.395 3.441 8.152 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.377 2.526 6.983 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.007 1.739 7.802 1.00 0.00 H new ATOM 753 N LEU A 48 1.639 -1.611 4.697 1.00 0.00 N ATOM 754 CA LEU A 48 0.817 -2.063 3.583 1.00 0.00 C ATOM 755 C LEU A 48 1.192 -3.475 3.145 1.00 0.00 C ATOM 756 O LEU A 48 0.406 -4.408 3.293 1.00 0.00 O ATOM 757 CB LEU A 48 0.953 -1.101 2.402 1.00 0.00 C ATOM 758 CG LEU A 48 0.832 0.379 2.762 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.592 1.239 1.768 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.625 0.796 2.816 1.00 0.00 C ATOM 0 H LEU A 48 2.314 -0.886 4.454 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.219 -2.079 3.922 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.920 -1.267 1.926 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.189 -1.344 1.664 1.00 0.00 H new ATOM 0 HG LEU A 48 1.272 0.526 3.748 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.492 2.289 2.044 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.646 0.960 1.777 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.185 1.086 0.769 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.692 1.853 3.074 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.087 0.630 1.843 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.145 0.205 3.570 1.00 0.00 H new ATOM 772 N ILE A 49 2.394 -3.631 2.593 1.00 0.00 N ATOM 773 CA ILE A 49 2.852 -4.937 2.122 1.00 0.00 C ATOM 774 C ILE A 49 2.560 -6.028 3.149 1.00 0.00 C ATOM 775 O ILE A 49 2.297 -7.177 2.793 1.00 0.00 O ATOM 776 CB ILE A 49 4.361 -4.929 1.812 1.00 0.00 C ATOM 777 CG1 ILE A 49 5.120 -4.145 2.882 1.00 0.00 C ATOM 778 CG2 ILE A 49 4.614 -4.337 0.435 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.347 -4.861 3.403 1.00 0.00 C ATOM 0 H ILE A 49 3.065 -2.874 2.461 1.00 0.00 H new ATOM 0 HA ILE A 49 2.303 -5.149 1.205 1.00 0.00 H new ATOM 0 HB ILE A 49 4.724 -5.957 1.817 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.420 -3.181 2.470 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.448 -3.940 3.715 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.684 -4.338 0.230 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.100 -4.934 -0.318 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.240 -3.314 0.404 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.834 -4.245 4.159 1.00 0.00 H new ATOM 0 HD12 ILE A 49 6.053 -5.813 3.845 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.039 -5.042 2.581 1.00 0.00 H new ATOM 791 N SER A 50 2.605 -5.656 4.422 1.00 0.00 N ATOM 792 CA SER A 50 2.349 -6.596 5.506 1.00 0.00 C ATOM 793 C SER A 50 0.860 -6.676 5.839 1.00 0.00 C ATOM 794 O SER A 50 0.265 -7.752 5.807 1.00 0.00 O ATOM 795 CB SER A 50 3.139 -6.189 6.750 1.00 0.00 C ATOM 796 OG SER A 50 4.510 -5.999 6.444 1.00 0.00 O ATOM 0 H SER A 50 2.817 -4.707 4.730 1.00 0.00 H new ATOM 0 HA SER A 50 2.673 -7.583 5.175 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.725 -5.269 7.163 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.037 -6.957 7.517 1.00 0.00 H new ATOM 0 HG SER A 50 4.763 -5.072 6.637 1.00 0.00 H new ATOM 802 N HIS A 51 0.271 -5.534 6.183 1.00 0.00 N ATOM 803 CA HIS A 51 -1.139 -5.483 6.564 1.00 0.00 C ATOM 804 C HIS A 51 -2.058 -5.525 5.345 1.00 0.00 C ATOM 805 O HIS A 51 -2.956 -6.363 5.265 1.00 0.00 O ATOM 806 CB HIS A 51 -1.420 -4.219 7.380 1.00 0.00 C ATOM 807 CG HIS A 51 -2.629 -4.329 8.258 1.00 0.00 C ATOM 808 ND1 HIS A 51 -2.516 -4.404 9.626 1.00 0.00 N ATOM 809 CD2 HIS A 51 -3.941 -4.372 7.917 1.00 0.00 C ATOM 810 CE1 HIS A 51 -3.752 -4.491 10.086 1.00 0.00 C ATOM 811 NE2 HIS A 51 -4.647 -4.476 9.088 1.00 0.00 N ATOM 0 H HIS A 51 0.747 -4.632 6.206 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.346 -6.364 7.171 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -0.551 -3.995 7.999 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -1.551 -3.378 6.699 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.350 -4.332 6.918 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.008 -4.565 11.133 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -5.661 -4.531 9.182 1.00 0.00 H new ATOM 819 N VAL A 52 -1.837 -4.609 4.403 1.00 0.00 N ATOM 820 CA VAL A 52 -2.659 -4.521 3.195 1.00 0.00 C ATOM 821 C VAL A 52 -2.972 -5.915 2.632 1.00 0.00 C ATOM 822 O VAL A 52 -2.090 -6.611 2.126 1.00 0.00 O ATOM 823 CB VAL A 52 -1.993 -3.589 2.129 1.00 0.00 C ATOM 824 CG1 VAL A 52 -1.397 -4.342 0.938 1.00 0.00 C ATOM 825 CG2 VAL A 52 -2.990 -2.543 1.651 1.00 0.00 C ATOM 0 H VAL A 52 -1.092 -3.914 4.453 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.613 -4.068 3.466 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.155 -3.103 2.628 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.954 -3.630 0.242 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.629 -5.031 1.290 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.183 -4.903 0.432 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.516 -1.900 0.910 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.851 -3.039 1.203 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.318 -1.940 2.497 1.00 0.00 H new