USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 350 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 25 TYR OH : rot 180:sc= -0.294 USER MOD Set 1.2: A 29 THR OG1 : rot 145:sc= 1.08 USER MOD Set 1.3: A 31 THR OG1 : rot 71:sc= 1.16 USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0.0126 USER MOD Set 2.2: A 15 LYS NZ :NH3+ -141:sc= -0.0968 (180deg=-0.536) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.523 K(o=0.52,f=-7!) USER MOD Single : A 21 ASN : amide:sc=-0.00367 X(o=-0.0037,f=-0.027) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.981 F(o=-4.5!,f=-0.98) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -112:sc= 1.14 USER MOD Single : A 42 THR OG1 : rot -170:sc=-0.00494 USER MOD Single : A 43 THR OG1 : rot 107:sc= -0.191 USER MOD Single : A 44 TYR OH : rot 35:sc= 0.191 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.0973 F(o=-3.4!,f=-0.097) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 159:sc= 1.26 (180deg=0.869) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 9.134 2.098 1.928 1.00 0.00 N ATOM 61 CA VAL A 4 8.380 1.127 1.150 1.00 0.00 C ATOM 62 C VAL A 4 9.336 0.335 0.268 1.00 0.00 C ATOM 63 O VAL A 4 10.409 0.821 -0.095 1.00 0.00 O ATOM 64 CB VAL A 4 7.294 1.837 0.298 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.747 0.925 -0.767 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.153 2.323 1.177 1.00 0.00 C ATOM 0 HA VAL A 4 7.872 0.439 1.825 1.00 0.00 H new ATOM 0 HB VAL A 4 7.770 2.691 -0.184 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.989 1.454 -1.345 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.555 0.612 -1.428 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.300 0.047 -0.300 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.403 2.818 0.559 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.700 1.473 1.688 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.537 3.027 1.915 1.00 0.00 H new ATOM 76 N LYS A 5 8.957 -0.894 -0.039 1.00 0.00 N ATOM 77 CA LYS A 5 9.784 -1.770 -0.839 1.00 0.00 C ATOM 78 C LYS A 5 9.593 -1.568 -2.340 1.00 0.00 C ATOM 79 O LYS A 5 9.847 -0.492 -2.880 1.00 0.00 O ATOM 80 CB LYS A 5 9.484 -3.217 -0.465 1.00 0.00 C ATOM 81 CG LYS A 5 10.186 -3.714 0.790 1.00 0.00 C ATOM 82 CD LYS A 5 11.663 -3.345 0.806 1.00 0.00 C ATOM 83 CE LYS A 5 11.916 -2.031 1.528 1.00 0.00 C ATOM 84 NZ LYS A 5 13.299 -1.527 1.308 1.00 0.00 N ATOM 0 H LYS A 5 8.073 -1.307 0.259 1.00 0.00 H new ATOM 0 HA LYS A 5 10.824 -1.524 -0.624 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.408 -3.326 -0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.766 -3.859 -1.300 1.00 0.00 H new ATOM 0 HG2 LYS A 5 9.698 -3.292 1.669 1.00 0.00 H new ATOM 0 HG3 LYS A 5 10.083 -4.797 0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.230 -4.140 1.291 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.029 -3.272 -0.218 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.200 -1.285 1.183 1.00 0.00 H new ATOM 0 HE3 LYS A 5 11.746 -2.166 2.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 13.427 -0.630 1.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.983 -2.226 1.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 13.454 -1.372 0.291 1.00 0.00 H new ATOM 98 N TYR A 6 9.190 -2.640 -3.007 1.00 0.00 N ATOM 99 CA TYR A 6 9.008 -2.648 -4.450 1.00 0.00 C ATOM 100 C TYR A 6 7.700 -1.979 -4.859 1.00 0.00 C ATOM 101 O TYR A 6 6.801 -1.796 -4.041 1.00 0.00 O ATOM 102 CB TYR A 6 9.064 -4.095 -4.944 1.00 0.00 C ATOM 103 CG TYR A 6 10.138 -4.901 -4.233 1.00 0.00 C ATOM 104 CD1 TYR A 6 11.485 -4.576 -4.373 1.00 0.00 C ATOM 105 CD2 TYR A 6 9.808 -5.955 -3.388 1.00 0.00 C ATOM 106 CE1 TYR A 6 12.461 -5.276 -3.698 1.00 0.00 C ATOM 107 CE2 TYR A 6 10.782 -6.662 -2.714 1.00 0.00 C ATOM 108 CZ TYR A 6 12.108 -6.316 -2.871 1.00 0.00 C ATOM 109 OH TYR A 6 13.082 -7.009 -2.196 1.00 0.00 O ATOM 0 H TYR A 6 8.979 -3.532 -2.560 1.00 0.00 H new ATOM 0 HA TYR A 6 9.809 -2.071 -4.912 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.094 -4.568 -4.789 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.255 -4.104 -6.017 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.769 -3.761 -5.022 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.770 -6.225 -3.257 1.00 0.00 H new ATOM 0 HE1 TYR A 6 13.500 -5.009 -3.818 1.00 0.00 H new ATOM 0 HE2 TYR A 6 10.508 -7.482 -2.067 1.00 0.00 H new ATOM 0 HH TYR A 6 12.667 -7.712 -1.654 1.00 0.00 H new ATOM 119 N GLY A 7 7.618 -1.611 -6.129 1.00 0.00 N ATOM 120 CA GLY A 7 6.442 -0.951 -6.656 1.00 0.00 C ATOM 121 C GLY A 7 6.821 0.306 -7.399 1.00 0.00 C ATOM 122 O GLY A 7 7.938 0.409 -7.910 1.00 0.00 O ATOM 0 H GLY A 7 8.359 -1.761 -6.814 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.909 -1.627 -7.324 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.761 -0.706 -5.841 1.00 0.00 H new ATOM 126 N ASN A 8 5.917 1.267 -7.472 1.00 0.00 N ATOM 127 CA ASN A 8 6.222 2.505 -8.183 1.00 0.00 C ATOM 128 C ASN A 8 6.663 3.607 -7.222 1.00 0.00 C ATOM 129 O ASN A 8 7.054 4.692 -7.649 1.00 0.00 O ATOM 130 CB ASN A 8 5.053 2.946 -9.074 1.00 0.00 C ATOM 131 CG ASN A 8 3.880 3.553 -8.333 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.603 3.216 -7.183 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.153 4.426 -9.016 1.00 0.00 N ATOM 0 H ASN A 8 4.985 1.222 -7.060 1.00 0.00 H new ATOM 0 HA ASN A 8 7.065 2.306 -8.845 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.421 3.672 -9.799 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.700 2.083 -9.639 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.327 4.847 -8.589 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.419 4.677 -9.968 1.00 0.00 H new ATOM 184 N TYR A 13 6.833 6.110 2.611 1.00 0.00 N ATOM 185 CA TYR A 13 6.429 5.081 3.549 1.00 0.00 C ATOM 186 C TYR A 13 4.948 4.739 3.391 1.00 0.00 C ATOM 187 O TYR A 13 4.228 5.400 2.643 1.00 0.00 O ATOM 188 CB TYR A 13 6.695 5.558 4.966 1.00 0.00 C ATOM 189 CG TYR A 13 5.826 6.709 5.375 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.994 7.962 4.812 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.822 6.530 6.306 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.180 9.017 5.172 1.00 0.00 C ATOM 193 CE2 TYR A 13 4.001 7.576 6.677 1.00 0.00 C ATOM 194 CZ TYR A 13 4.185 8.819 6.108 1.00 0.00 C ATOM 195 OH TYR A 13 3.365 9.860 6.469 1.00 0.00 O ATOM 0 HA TYR A 13 7.009 4.181 3.343 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.538 4.729 5.657 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.741 5.852 5.053 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.773 8.117 4.080 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.677 5.557 6.751 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.321 9.990 4.725 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.220 7.422 7.407 1.00 0.00 H new ATOM 0 HH TYR A 13 2.718 9.551 7.137 1.00 0.00 H new ATOM 205 N CYS A 14 4.492 3.716 4.114 1.00 0.00 N ATOM 206 CA CYS A 14 3.095 3.311 4.061 1.00 0.00 C ATOM 207 C CYS A 14 2.226 4.308 4.804 1.00 0.00 C ATOM 208 O CYS A 14 2.442 4.559 5.989 1.00 0.00 O ATOM 209 CB CYS A 14 2.902 1.931 4.683 1.00 0.00 C ATOM 210 SG CYS A 14 3.716 0.580 3.779 1.00 0.00 S ATOM 0 H CYS A 14 5.071 3.157 4.740 1.00 0.00 H new ATOM 0 HA CYS A 14 2.802 3.276 3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.283 1.950 5.704 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.834 1.719 4.744 1.00 0.00 H new ATOM 215 N LYS A 15 1.250 4.877 4.116 1.00 0.00 N ATOM 216 CA LYS A 15 0.368 5.850 4.735 1.00 0.00 C ATOM 217 C LYS A 15 -0.872 5.177 5.304 1.00 0.00 C ATOM 218 O LYS A 15 -1.635 4.531 4.581 1.00 0.00 O ATOM 219 CB LYS A 15 -0.019 6.938 3.727 1.00 0.00 C ATOM 220 CG LYS A 15 -0.963 7.989 4.291 1.00 0.00 C ATOM 221 CD LYS A 15 -1.014 9.241 3.424 1.00 0.00 C ATOM 222 CE LYS A 15 0.316 9.977 3.432 1.00 0.00 C ATOM 223 NZ LYS A 15 0.784 10.275 4.818 1.00 0.00 N ATOM 0 H LYS A 15 1.050 4.683 3.135 1.00 0.00 H new ATOM 0 HA LYS A 15 0.903 6.319 5.561 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.887 7.430 3.371 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.488 6.469 2.862 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.964 7.567 4.376 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.644 8.259 5.298 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.273 8.967 2.401 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.800 9.904 3.785 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.066 9.376 2.918 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.218 10.909 2.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.217 11.220 4.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.025 10.247 5.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.487 9.565 5.107 1.00 0.00 H new ATOM 237 N PHE A 16 -1.063 5.336 6.603 1.00 0.00 N ATOM 238 CA PHE A 16 -2.206 4.756 7.279 1.00 0.00 C ATOM 239 C PHE A 16 -3.058 5.851 7.908 1.00 0.00 C ATOM 240 O PHE A 16 -2.554 6.678 8.665 1.00 0.00 O ATOM 241 CB PHE A 16 -1.749 3.767 8.353 1.00 0.00 C ATOM 242 CG PHE A 16 -0.884 2.652 7.836 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.298 1.862 6.773 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.334 2.382 8.427 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.510 0.825 6.313 1.00 0.00 C ATOM 246 CE2 PHE A 16 1.130 1.351 7.971 1.00 0.00 C ATOM 247 CZ PHE A 16 0.710 0.564 6.913 1.00 0.00 C ATOM 0 H PHE A 16 -0.437 5.865 7.211 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.805 4.220 6.543 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.200 4.311 9.122 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.628 3.337 8.833 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.248 2.060 6.299 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.669 2.986 9.258 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.846 0.218 5.485 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.083 1.158 8.441 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.329 -0.247 6.558 1.00 0.00 H new ATOM 257 N PRO A 17 -4.362 5.876 7.604 1.00 0.00 N ATOM 258 CA PRO A 17 -4.998 4.918 6.714 1.00 0.00 C ATOM 259 C PRO A 17 -5.033 5.386 5.264 1.00 0.00 C ATOM 260 O PRO A 17 -4.967 6.587 4.985 1.00 0.00 O ATOM 261 CB PRO A 17 -6.422 4.832 7.270 1.00 0.00 C ATOM 262 CG PRO A 17 -6.649 6.106 8.040 1.00 0.00 C ATOM 263 CD PRO A 17 -5.335 6.848 8.111 1.00 0.00 C ATOM 0 HA PRO A 17 -4.461 3.970 6.689 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.149 4.729 6.464 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.536 3.961 7.916 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.406 6.718 7.550 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.017 5.885 9.042 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.352 7.753 7.503 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.102 7.154 9.131 1.00 0.00 H new ATOM 271 N PHE A 18 -5.170 4.436 4.349 1.00 0.00 N ATOM 272 CA PHE A 18 -5.252 4.753 2.932 1.00 0.00 C ATOM 273 C PHE A 18 -6.609 4.314 2.409 1.00 0.00 C ATOM 274 O PHE A 18 -7.223 3.400 2.960 1.00 0.00 O ATOM 275 CB PHE A 18 -4.094 4.111 2.147 1.00 0.00 C ATOM 276 CG PHE A 18 -4.112 2.606 2.076 1.00 0.00 C ATOM 277 CD1 PHE A 18 -4.934 1.951 1.174 1.00 0.00 C ATOM 278 CD2 PHE A 18 -3.298 1.852 2.906 1.00 0.00 C ATOM 279 CE1 PHE A 18 -4.946 0.575 1.098 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.306 0.470 2.837 1.00 0.00 C ATOM 281 CZ PHE A 18 -4.131 -0.173 1.932 1.00 0.00 C ATOM 0 H PHE A 18 -5.227 3.440 4.564 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.153 5.829 2.792 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.105 4.505 1.131 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.154 4.424 2.600 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.574 2.526 0.522 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.651 2.348 3.614 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.591 0.079 0.388 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.668 -0.107 3.490 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.140 -1.252 1.876 1.00 0.00 H new ATOM 291 N LEU A 19 -7.098 4.986 1.381 1.00 0.00 N ATOM 292 CA LEU A 19 -8.408 4.673 0.835 1.00 0.00 C ATOM 293 C LEU A 19 -8.323 3.686 -0.326 1.00 0.00 C ATOM 294 O LEU A 19 -7.667 3.950 -1.333 1.00 0.00 O ATOM 295 CB LEU A 19 -9.099 5.958 0.380 1.00 0.00 C ATOM 296 CG LEU A 19 -10.596 5.829 0.097 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.363 5.579 1.382 1.00 0.00 C ATOM 298 CD2 LEU A 19 -11.119 7.075 -0.594 1.00 0.00 C ATOM 0 H LEU A 19 -6.611 5.748 0.909 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.992 4.200 1.624 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.955 6.720 1.146 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.605 6.317 -0.523 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.744 4.977 -0.567 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.426 5.490 1.160 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.010 4.656 1.843 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.204 6.411 2.068 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.186 6.963 -0.787 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.955 7.942 0.046 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.593 7.216 -1.538 1.00 0.00 H new ATOM 310 N PHE A 20 -9.011 2.561 -0.186 1.00 0.00 N ATOM 311 CA PHE A 20 -9.046 1.532 -1.219 1.00 0.00 C ATOM 312 C PHE A 20 -10.495 1.153 -1.498 1.00 0.00 C ATOM 313 O PHE A 20 -11.129 0.491 -0.674 1.00 0.00 O ATOM 314 CB PHE A 20 -8.315 0.282 -0.751 1.00 0.00 C ATOM 315 CG PHE A 20 -7.949 -0.677 -1.845 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.941 -0.301 -3.182 1.00 0.00 C ATOM 317 CD2 PHE A 20 -7.616 -1.972 -1.515 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.608 -1.218 -4.162 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.283 -2.891 -2.487 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.278 -2.514 -3.814 1.00 0.00 C ATOM 0 H PHE A 20 -9.559 2.335 0.644 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.565 1.924 -2.115 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.406 0.583 -0.231 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.940 -0.238 -0.025 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -8.196 0.712 -3.457 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.616 -2.272 -0.478 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.606 -0.921 -5.200 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -7.027 -3.903 -2.210 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.017 -3.230 -4.579 1.00 0.00 H new ATOM 330 N ASN A 21 -11.011 1.569 -2.648 1.00 0.00 N ATOM 331 CA ASN A 21 -12.396 1.272 -3.037 1.00 0.00 C ATOM 332 C ASN A 21 -13.398 1.707 -1.967 1.00 0.00 C ATOM 333 O ASN A 21 -14.445 1.075 -1.788 1.00 0.00 O ATOM 334 CB ASN A 21 -12.581 -0.220 -3.332 1.00 0.00 C ATOM 335 CG ASN A 21 -11.806 -0.676 -4.549 1.00 0.00 C ATOM 336 OD1 ASN A 21 -11.954 -0.117 -5.636 1.00 0.00 O ATOM 337 ND2 ASN A 21 -10.976 -1.694 -4.373 1.00 0.00 N ATOM 0 H ASN A 21 -10.493 2.116 -3.335 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.592 1.844 -3.944 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.262 -0.800 -2.466 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.640 -0.428 -3.482 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.427 -2.046 -5.157 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.886 -2.126 -3.453 1.00 0.00 H new ATOM 344 N GLY A 22 -13.089 2.792 -1.264 1.00 0.00 N ATOM 345 CA GLY A 22 -13.990 3.287 -0.240 1.00 0.00 C ATOM 346 C GLY A 22 -13.697 2.768 1.160 1.00 0.00 C ATOM 347 O GLY A 22 -14.453 3.049 2.087 1.00 0.00 O ATOM 0 H GLY A 22 -12.234 3.335 -1.385 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.943 4.376 -0.228 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.011 3.015 -0.509 1.00 0.00 H new ATOM 351 N LYS A 23 -12.614 2.018 1.330 1.00 0.00 N ATOM 352 CA LYS A 23 -12.262 1.489 2.645 1.00 0.00 C ATOM 353 C LYS A 23 -10.901 2.019 3.083 1.00 0.00 C ATOM 354 O LYS A 23 -9.967 2.063 2.286 1.00 0.00 O ATOM 355 CB LYS A 23 -12.258 -0.047 2.634 1.00 0.00 C ATOM 356 CG LYS A 23 -11.948 -0.664 3.992 1.00 0.00 C ATOM 357 CD LYS A 23 -11.918 -2.182 3.935 1.00 0.00 C ATOM 358 CE LYS A 23 -11.512 -2.773 5.275 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.466 -4.255 5.231 1.00 0.00 N ATOM 0 H LYS A 23 -11.969 1.764 0.582 1.00 0.00 H new ATOM 0 HA LYS A 23 -13.015 1.823 3.359 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.231 -0.402 2.296 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.522 -0.395 1.909 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.985 -0.296 4.346 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.698 -0.343 4.715 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.901 -2.558 3.652 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.219 -2.506 3.164 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.534 -2.387 5.561 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.217 -2.454 6.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.185 -4.621 6.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.406 -4.624 4.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.774 -4.560 4.517 1.00 0.00 H new ATOM 373 N GLU A 24 -10.795 2.415 4.342 1.00 0.00 N ATOM 374 CA GLU A 24 -9.544 2.933 4.874 1.00 0.00 C ATOM 375 C GLU A 24 -8.816 1.850 5.660 1.00 0.00 C ATOM 376 O GLU A 24 -9.337 1.329 6.649 1.00 0.00 O ATOM 377 CB GLU A 24 -9.805 4.143 5.765 1.00 0.00 C ATOM 378 CG GLU A 24 -10.513 5.282 5.057 1.00 0.00 C ATOM 379 CD GLU A 24 -10.751 6.465 5.960 1.00 0.00 C ATOM 380 OE1 GLU A 24 -9.765 7.070 6.421 1.00 0.00 O ATOM 381 OE2 GLU A 24 -11.926 6.786 6.216 1.00 0.00 O ATOM 0 H GLU A 24 -11.561 2.388 5.015 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.915 3.244 4.039 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.404 3.830 6.620 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.855 4.506 6.157 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.919 5.598 4.199 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.468 4.927 4.670 1.00 0.00 H new ATOM 388 N TYR A 25 -7.619 1.507 5.214 1.00 0.00 N ATOM 389 CA TYR A 25 -6.832 0.478 5.877 1.00 0.00 C ATOM 390 C TYR A 25 -5.815 1.090 6.814 1.00 0.00 C ATOM 391 O TYR A 25 -5.012 1.934 6.417 1.00 0.00 O ATOM 392 CB TYR A 25 -6.119 -0.399 4.858 1.00 0.00 C ATOM 393 CG TYR A 25 -7.059 -1.217 4.003 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.765 -0.624 2.969 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.252 -2.573 4.239 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.641 -1.353 2.183 1.00 0.00 C ATOM 397 CE2 TYR A 25 -8.126 -3.312 3.454 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.815 -2.696 2.431 1.00 0.00 C ATOM 399 OH TYR A 25 -9.681 -3.430 1.653 1.00 0.00 O ATOM 0 H TYR A 25 -7.171 1.924 4.398 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.521 -0.136 6.457 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.509 0.232 4.212 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.439 -1.071 5.382 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.629 0.429 2.772 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.716 -3.057 5.042 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.183 -0.872 1.382 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.266 -4.366 3.644 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.687 -4.361 1.959 1.00 0.00 H new ATOM 409 N ASN A 26 -5.840 0.644 8.057 1.00 0.00 N ATOM 410 CA ASN A 26 -4.904 1.134 9.061 1.00 0.00 C ATOM 411 C ASN A 26 -3.631 0.303 9.022 1.00 0.00 C ATOM 412 O ASN A 26 -2.674 0.573 9.747 1.00 0.00 O ATOM 413 CB ASN A 26 -5.513 1.092 10.469 1.00 0.00 C ATOM 414 CG ASN A 26 -6.654 2.078 10.677 1.00 0.00 C ATOM 415 OD1 ASN A 26 -7.193 2.626 9.596 1.00 0.00 O flip ATOM 416 ND2 ASN A 26 -7.056 2.338 11.810 1.00 0.00 N flip ATOM 0 H ASN A 26 -6.497 -0.057 8.399 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.673 2.174 8.829 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.877 0.084 10.667 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.730 1.298 11.199 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.619 1.898 12.620 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.827 2.993 11.940 1.00 0.00 H new ATOM 423 N SER A 27 -3.633 -0.701 8.158 1.00 0.00 N ATOM 424 CA SER A 27 -2.497 -1.586 7.979 1.00 0.00 C ATOM 425 C SER A 27 -2.463 -2.071 6.535 1.00 0.00 C ATOM 426 O SER A 27 -3.352 -1.747 5.744 1.00 0.00 O ATOM 427 CB SER A 27 -2.587 -2.779 8.937 1.00 0.00 C ATOM 428 OG SER A 27 -3.763 -3.538 8.699 1.00 0.00 O ATOM 0 H SER A 27 -4.428 -0.924 7.559 1.00 0.00 H new ATOM 0 HA SER A 27 -1.580 -1.041 8.202 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.710 -3.414 8.815 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.582 -2.423 9.967 1.00 0.00 H new ATOM 0 HG SER A 27 -3.796 -4.294 9.322 1.00 0.00 H new ATOM 434 N CYS A 28 -1.443 -2.837 6.189 1.00 0.00 N ATOM 435 CA CYS A 28 -1.309 -3.357 4.833 1.00 0.00 C ATOM 436 C CYS A 28 -2.290 -4.498 4.578 1.00 0.00 C ATOM 437 O CYS A 28 -2.654 -5.237 5.493 1.00 0.00 O ATOM 438 CB CYS A 28 0.118 -3.834 4.605 1.00 0.00 C ATOM 439 SG CYS A 28 1.362 -2.556 4.970 1.00 0.00 S ATOM 0 H CYS A 28 -0.695 -3.114 6.825 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.541 -2.553 4.134 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.308 -4.707 5.230 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.227 -4.154 3.569 1.00 0.00 H new ATOM 444 N THR A 29 -2.717 -4.629 3.327 1.00 0.00 N ATOM 445 CA THR A 29 -3.658 -5.664 2.938 1.00 0.00 C ATOM 446 C THR A 29 -3.212 -6.338 1.648 1.00 0.00 C ATOM 447 O THR A 29 -2.369 -5.807 0.929 1.00 0.00 O ATOM 448 CB THR A 29 -5.060 -5.054 2.777 1.00 0.00 C ATOM 449 OG1 THR A 29 -6.024 -6.059 2.518 1.00 0.00 O ATOM 450 CG2 THR A 29 -5.178 -4.028 1.661 1.00 0.00 C ATOM 0 H THR A 29 -2.421 -4.024 2.561 1.00 0.00 H new ATOM 0 HA THR A 29 -3.691 -6.424 3.718 1.00 0.00 H new ATOM 0 HB THR A 29 -5.240 -4.550 3.726 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.871 -5.818 2.948 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.200 -3.651 1.620 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.494 -3.202 1.853 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.925 -4.495 0.709 1.00 0.00 H new ATOM 458 N ASP A 30 -3.789 -7.497 1.345 1.00 0.00 N ATOM 459 CA ASP A 30 -3.452 -8.210 0.119 1.00 0.00 C ATOM 460 C ASP A 30 -4.566 -8.033 -0.890 1.00 0.00 C ATOM 461 O ASP A 30 -4.553 -8.631 -1.967 1.00 0.00 O ATOM 462 CB ASP A 30 -3.218 -9.697 0.357 1.00 0.00 C ATOM 463 CG ASP A 30 -3.158 -10.103 1.813 1.00 0.00 C ATOM 464 OD1 ASP A 30 -4.176 -9.942 2.520 1.00 0.00 O ATOM 465 OD2 ASP A 30 -2.108 -10.617 2.249 1.00 0.00 O ATOM 0 H ASP A 30 -4.487 -7.959 1.927 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.521 -7.787 -0.259 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.015 -10.259 -0.130 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.284 -9.986 -0.125 1.00 0.00 H new ATOM 470 N THR A 31 -5.538 -7.218 -0.512 1.00 0.00 N ATOM 471 CA THR A 31 -6.695 -6.940 -1.343 1.00 0.00 C ATOM 472 C THR A 31 -6.263 -6.337 -2.673 1.00 0.00 C ATOM 473 O THR A 31 -5.409 -5.455 -2.713 1.00 0.00 O ATOM 474 CB THR A 31 -7.617 -5.975 -0.601 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.949 -6.489 0.677 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.912 -5.674 -1.328 1.00 0.00 C ATOM 0 H THR A 31 -5.545 -6.730 0.383 1.00 0.00 H new ATOM 0 HA THR A 31 -7.225 -7.870 -1.549 1.00 0.00 H new ATOM 0 HB THR A 31 -7.051 -5.046 -0.527 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.162 -6.452 1.259 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.510 -4.982 -0.735 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.690 -5.225 -2.296 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.469 -6.599 -1.477 1.00 0.00 H new ATOM 484 N GLY A 32 -6.849 -6.822 -3.756 1.00 0.00 N ATOM 485 CA GLY A 32 -6.500 -6.322 -5.067 1.00 0.00 C ATOM 486 C GLY A 32 -5.319 -7.059 -5.661 1.00 0.00 C ATOM 487 O GLY A 32 -5.177 -7.147 -6.880 1.00 0.00 O ATOM 0 H GLY A 32 -7.560 -7.553 -3.750 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.359 -6.418 -5.732 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.267 -5.259 -4.999 1.00 0.00 H new ATOM 491 N ARG A 33 -4.473 -7.600 -4.797 1.00 0.00 N ATOM 492 CA ARG A 33 -3.302 -8.346 -5.227 1.00 0.00 C ATOM 493 C ARG A 33 -3.659 -9.805 -5.449 1.00 0.00 C ATOM 494 O ARG A 33 -4.278 -10.437 -4.591 1.00 0.00 O ATOM 495 CB ARG A 33 -2.190 -8.242 -4.185 1.00 0.00 C ATOM 496 CG ARG A 33 -1.588 -6.855 -4.045 1.00 0.00 C ATOM 497 CD ARG A 33 -0.922 -6.366 -5.330 1.00 0.00 C ATOM 498 NE ARG A 33 0.132 -7.261 -5.808 1.00 0.00 N ATOM 499 CZ ARG A 33 1.038 -6.910 -6.724 1.00 0.00 C ATOM 500 NH1 ARG A 33 1.064 -5.667 -7.191 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.924 -7.796 -7.160 1.00 0.00 N ATOM 0 H ARG A 33 -4.578 -7.535 -3.785 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.949 -7.918 -6.165 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.585 -8.552 -3.218 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.398 -8.944 -4.446 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.370 -6.152 -3.756 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.853 -6.863 -3.240 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.679 -6.259 -6.107 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.499 -5.376 -5.159 1.00 0.00 H new ATOM 0 HE ARG A 33 0.177 -8.204 -5.421 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.392 -4.980 -6.850 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.756 -5.399 -7.891 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.914 -8.749 -6.795 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.615 -7.525 -7.860 1.00 0.00 H new ATOM 515 N SER A 34 -3.261 -10.337 -6.589 1.00 0.00 N ATOM 516 CA SER A 34 -3.539 -11.726 -6.916 1.00 0.00 C ATOM 517 C SER A 34 -2.538 -12.651 -6.234 1.00 0.00 C ATOM 518 O SER A 34 -2.768 -13.855 -6.116 1.00 0.00 O ATOM 519 CB SER A 34 -3.501 -11.923 -8.434 1.00 0.00 C ATOM 520 OG SER A 34 -4.416 -11.049 -9.081 1.00 0.00 O ATOM 0 H SER A 34 -2.743 -9.829 -7.306 1.00 0.00 H new ATOM 0 HA SER A 34 -4.535 -11.977 -6.552 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.492 -11.739 -8.804 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.746 -12.957 -8.677 1.00 0.00 H new ATOM 0 HG SER A 34 -4.374 -11.190 -10.050 1.00 0.00 H new ATOM 526 N ASP A 35 -1.415 -12.087 -5.815 1.00 0.00 N ATOM 527 CA ASP A 35 -0.360 -12.853 -5.175 1.00 0.00 C ATOM 528 C ASP A 35 -0.495 -12.890 -3.666 1.00 0.00 C ATOM 529 O ASP A 35 0.360 -13.451 -2.980 1.00 0.00 O ATOM 530 CB ASP A 35 1.000 -12.273 -5.531 1.00 0.00 C ATOM 531 CG ASP A 35 0.964 -11.247 -6.643 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.411 -10.148 -6.422 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.490 -11.533 -7.734 1.00 0.00 O ATOM 0 H ASP A 35 -1.212 -11.092 -5.909 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.451 -13.874 -5.546 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.431 -11.813 -4.641 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.664 -13.086 -5.823 1.00 0.00 H new ATOM 538 N GLY A 36 -1.549 -12.282 -3.151 1.00 0.00 N ATOM 539 CA GLY A 36 -1.743 -12.242 -1.715 1.00 0.00 C ATOM 540 C GLY A 36 -0.573 -11.563 -1.032 1.00 0.00 C ATOM 541 O GLY A 36 -0.039 -12.068 -0.049 1.00 0.00 O ATOM 0 H GLY A 36 -2.273 -11.816 -3.697 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.665 -11.709 -1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.856 -13.256 -1.330 1.00 0.00 H new ATOM 545 N PHE A 37 -0.158 -10.431 -1.589 1.00 0.00 N ATOM 546 CA PHE A 37 0.979 -9.687 -1.067 1.00 0.00 C ATOM 547 C PHE A 37 0.511 -8.493 -0.252 1.00 0.00 C ATOM 548 O PHE A 37 -0.427 -7.794 -0.636 1.00 0.00 O ATOM 549 CB PHE A 37 1.877 -9.219 -2.221 1.00 0.00 C ATOM 550 CG PHE A 37 3.344 -9.177 -1.884 1.00 0.00 C ATOM 551 CD1 PHE A 37 3.817 -8.378 -0.856 1.00 0.00 C ATOM 552 CD2 PHE A 37 4.252 -9.937 -2.604 1.00 0.00 C ATOM 553 CE1 PHE A 37 5.165 -8.343 -0.551 1.00 0.00 C ATOM 554 CE2 PHE A 37 5.600 -9.905 -2.302 1.00 0.00 C ATOM 555 CZ PHE A 37 6.056 -9.104 -1.278 1.00 0.00 C ATOM 0 H PHE A 37 -0.596 -10.008 -2.407 1.00 0.00 H new ATOM 0 HA PHE A 37 1.552 -10.346 -0.415 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.730 -9.883 -3.073 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.559 -8.224 -2.534 1.00 0.00 H new ATOM 0 HD1 PHE A 37 3.125 -7.776 -0.286 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.901 -10.562 -3.412 1.00 0.00 H new ATOM 0 HE1 PHE A 37 5.520 -7.720 0.256 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.295 -10.507 -2.868 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.110 -9.072 -1.045 1.00 0.00 H new ATOM 565 N LEU A 38 1.186 -8.254 0.864 1.00 0.00 N ATOM 566 CA LEU A 38 0.846 -7.136 1.731 1.00 0.00 C ATOM 567 C LEU A 38 1.389 -5.836 1.148 1.00 0.00 C ATOM 568 O LEU A 38 2.604 -5.634 1.075 1.00 0.00 O ATOM 569 CB LEU A 38 1.422 -7.355 3.123 1.00 0.00 C ATOM 570 CG LEU A 38 0.976 -8.644 3.817 1.00 0.00 C ATOM 571 CD1 LEU A 38 1.781 -8.876 5.082 1.00 0.00 C ATOM 572 CD2 LEU A 38 -0.506 -8.583 4.145 1.00 0.00 C ATOM 0 H LEU A 38 1.971 -8.819 1.189 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.240 -7.069 1.803 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.510 -7.357 3.053 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.145 -6.508 3.751 1.00 0.00 H new ATOM 0 HG LEU A 38 1.151 -9.477 3.136 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.449 -9.797 5.561 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.838 -8.959 4.830 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.635 -8.039 5.765 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.808 -9.507 4.638 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.698 -7.739 4.807 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.077 -8.459 3.225 1.00 0.00 H new ATOM 584 N TRP A 39 0.488 -4.956 0.733 1.00 0.00 N ATOM 585 CA TRP A 39 0.891 -3.680 0.155 1.00 0.00 C ATOM 586 C TRP A 39 0.236 -2.522 0.890 1.00 0.00 C ATOM 587 O TRP A 39 -0.649 -2.713 1.728 1.00 0.00 O ATOM 588 CB TRP A 39 0.552 -3.603 -1.343 1.00 0.00 C ATOM 589 CG TRP A 39 -0.920 -3.620 -1.650 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.724 -4.719 -1.754 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.773 -2.482 -1.879 1.00 0.00 C ATOM 592 NE1 TRP A 39 -3.005 -4.343 -2.047 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.064 -2.978 -2.125 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.578 -1.094 -1.901 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.142 -2.142 -2.395 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.656 -0.268 -2.168 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.922 -0.798 -2.409 1.00 0.00 C ATOM 0 H TRP A 39 -0.520 -5.100 0.785 1.00 0.00 H new ATOM 0 HA TRP A 39 1.973 -3.606 0.265 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.986 -2.692 -1.755 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.027 -4.441 -1.854 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.395 -5.739 -1.623 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.791 -4.978 -2.185 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.601 -0.675 -1.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.125 -2.547 -2.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.514 0.802 -2.190 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.746 -0.129 -2.611 1.00 0.00 H new ATOM 608 N CYS A 40 0.682 -1.322 0.571 1.00 0.00 N ATOM 609 CA CYS A 40 0.164 -0.120 1.186 1.00 0.00 C ATOM 610 C CYS A 40 0.210 1.014 0.184 1.00 0.00 C ATOM 611 O CYS A 40 0.974 0.962 -0.780 1.00 0.00 O ATOM 612 CB CYS A 40 1.014 0.240 2.400 1.00 0.00 C ATOM 613 SG CYS A 40 2.762 0.576 1.988 1.00 0.00 S ATOM 0 H CYS A 40 1.413 -1.156 -0.121 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.865 -0.287 1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.588 1.118 2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.969 -0.576 3.121 1.00 0.00 H new ATOM 618 N SER A 41 -0.588 2.039 0.412 1.00 0.00 N ATOM 619 CA SER A 41 -0.603 3.180 -0.480 1.00 0.00 C ATOM 620 C SER A 41 0.300 4.272 0.078 1.00 0.00 C ATOM 621 O SER A 41 0.596 4.294 1.274 1.00 0.00 O ATOM 622 CB SER A 41 -2.029 3.709 -0.671 1.00 0.00 C ATOM 623 OG SER A 41 -2.062 4.819 -1.555 1.00 0.00 O ATOM 0 H SER A 41 -1.230 2.105 1.202 1.00 0.00 H new ATOM 0 HA SER A 41 -0.231 2.868 -1.456 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.663 2.913 -1.062 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.442 4.000 0.295 1.00 0.00 H new ATOM 0 HG SER A 41 -2.305 5.627 -1.057 1.00 0.00 H new ATOM 629 N THR A 42 0.715 5.172 -0.787 1.00 0.00 N ATOM 630 CA THR A 42 1.562 6.281 -0.388 1.00 0.00 C ATOM 631 C THR A 42 0.690 7.497 -0.127 1.00 0.00 C ATOM 632 O THR A 42 0.901 8.247 0.824 1.00 0.00 O ATOM 633 CB THR A 42 2.588 6.586 -1.478 1.00 0.00 C ATOM 634 OG1 THR A 42 3.348 5.431 -1.787 1.00 0.00 O ATOM 635 CG2 THR A 42 3.556 7.676 -1.099 1.00 0.00 C ATOM 0 H THR A 42 0.479 5.159 -1.779 1.00 0.00 H new ATOM 0 HA THR A 42 2.103 6.018 0.521 1.00 0.00 H new ATOM 0 HB THR A 42 2.005 6.921 -2.336 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.099 5.679 -2.366 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.256 7.842 -1.918 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.007 8.596 -0.899 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.106 7.380 -0.206 1.00 0.00 H new ATOM 643 N THR A 43 -0.306 7.666 -0.980 1.00 0.00 N ATOM 644 CA THR A 43 -1.240 8.768 -0.862 1.00 0.00 C ATOM 645 C THR A 43 -2.525 8.286 -0.195 1.00 0.00 C ATOM 646 O THR A 43 -2.752 7.079 -0.084 1.00 0.00 O ATOM 647 CB THR A 43 -1.532 9.335 -2.254 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.999 8.315 -3.124 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.318 9.953 -2.910 1.00 0.00 C ATOM 0 H THR A 43 -0.488 7.046 -1.769 1.00 0.00 H new ATOM 0 HA THR A 43 -0.807 9.555 -0.245 1.00 0.00 H new ATOM 0 HB THR A 43 -2.286 10.106 -2.098 1.00 0.00 H new ATOM 0 HG1 THR A 43 -2.961 8.428 -3.274 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.591 10.336 -3.893 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.053 10.771 -2.292 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.461 9.198 -3.018 1.00 0.00 H new ATOM 657 N TYR A 44 -3.365 9.220 0.234 1.00 0.00 N ATOM 658 CA TYR A 44 -4.626 8.862 0.868 1.00 0.00 C ATOM 659 C TYR A 44 -5.522 8.171 -0.152 1.00 0.00 C ATOM 660 O TYR A 44 -5.917 7.022 0.029 1.00 0.00 O ATOM 661 CB TYR A 44 -5.306 10.105 1.444 1.00 0.00 C ATOM 662 CG TYR A 44 -6.588 9.812 2.200 1.00 0.00 C ATOM 663 CD1 TYR A 44 -6.627 8.855 3.210 1.00 0.00 C ATOM 664 CD2 TYR A 44 -7.763 10.495 1.906 1.00 0.00 C ATOM 665 CE1 TYR A 44 -7.796 8.588 3.899 1.00 0.00 C ATOM 666 CE2 TYR A 44 -8.932 10.235 2.591 1.00 0.00 C ATOM 667 CZ TYR A 44 -8.945 9.280 3.585 1.00 0.00 C ATOM 668 OH TYR A 44 -10.111 9.020 4.267 1.00 0.00 O ATOM 0 H TYR A 44 -3.197 10.223 0.155 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.437 8.176 1.694 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.609 10.611 2.113 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.526 10.796 0.630 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.728 8.311 3.460 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.760 11.243 1.127 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.808 7.841 4.679 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -9.834 10.778 2.349 1.00 0.00 H new ATOM 0 HH TYR A 44 -9.903 8.807 5.201 1.00 0.00 H new ATOM 678 N ASN A 45 -5.806 8.867 -1.243 1.00 0.00 N ATOM 679 CA ASN A 45 -6.620 8.307 -2.311 1.00 0.00 C ATOM 680 C ASN A 45 -5.711 7.507 -3.249 1.00 0.00 C ATOM 681 O ASN A 45 -4.936 8.085 -4.014 1.00 0.00 O ATOM 682 CB ASN A 45 -7.337 9.440 -3.066 1.00 0.00 C ATOM 683 CG ASN A 45 -8.424 9.002 -4.001 1.00 0.00 C ATOM 684 OD1 ASN A 45 -8.441 7.756 -4.399 1.00 0.00 O flip ATOM 685 ND2 ASN A 45 -9.248 9.818 -4.409 1.00 0.00 N flip ATOM 0 H ASN A 45 -5.485 9.820 -1.412 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.382 7.643 -1.902 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.764 10.127 -2.336 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.595 10.001 -3.635 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.214 10.784 -4.083 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.966 9.529 -5.073 1.00 0.00 H new ATOM 692 N PHE A 46 -5.789 6.182 -3.166 1.00 0.00 N ATOM 693 CA PHE A 46 -4.954 5.304 -3.990 1.00 0.00 C ATOM 694 C PHE A 46 -5.311 5.420 -5.472 1.00 0.00 C ATOM 695 O PHE A 46 -4.433 5.507 -6.324 1.00 0.00 O ATOM 696 CB PHE A 46 -5.104 3.844 -3.538 1.00 0.00 C ATOM 697 CG PHE A 46 -4.214 2.882 -4.294 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.896 3.211 -4.599 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.694 1.647 -4.705 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.092 2.331 -5.296 1.00 0.00 C ATOM 701 CE2 PHE A 46 -3.890 0.769 -5.404 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.589 1.111 -5.701 1.00 0.00 C ATOM 0 H PHE A 46 -6.422 5.689 -2.536 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.919 5.621 -3.861 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.877 3.777 -2.474 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.143 3.539 -3.662 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.498 4.165 -4.287 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.712 1.368 -4.475 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.071 2.599 -5.524 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.281 -0.187 -5.718 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.960 0.425 -6.250 1.00 0.00 H new ATOM 712 N GLU A 47 -6.603 5.405 -5.760 1.00 0.00 N ATOM 713 CA GLU A 47 -7.110 5.487 -7.129 1.00 0.00 C ATOM 714 C GLU A 47 -6.543 6.687 -7.893 1.00 0.00 C ATOM 715 O GLU A 47 -6.087 6.558 -9.029 1.00 0.00 O ATOM 716 CB GLU A 47 -8.636 5.589 -7.082 1.00 0.00 C ATOM 717 CG GLU A 47 -9.318 5.465 -8.432 1.00 0.00 C ATOM 718 CD GLU A 47 -10.815 5.638 -8.331 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.260 6.731 -7.930 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.546 4.679 -8.635 1.00 0.00 O ATOM 0 H GLU A 47 -7.335 5.336 -5.053 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.793 4.589 -7.659 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.019 4.810 -6.423 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.910 6.546 -6.638 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.912 6.213 -9.113 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.095 4.489 -8.862 1.00 0.00 H new ATOM 727 N LYS A 48 -6.621 7.852 -7.268 1.00 0.00 N ATOM 728 CA LYS A 48 -6.170 9.105 -7.875 1.00 0.00 C ATOM 729 C LYS A 48 -4.682 9.101 -8.254 1.00 0.00 C ATOM 730 O LYS A 48 -4.338 9.242 -9.430 1.00 0.00 O ATOM 731 CB LYS A 48 -6.468 10.273 -6.913 1.00 0.00 C ATOM 732 CG LYS A 48 -6.065 11.661 -7.415 1.00 0.00 C ATOM 733 CD LYS A 48 -7.025 12.205 -8.466 1.00 0.00 C ATOM 734 CE LYS A 48 -8.451 12.292 -7.939 1.00 0.00 C ATOM 735 NZ LYS A 48 -9.396 12.772 -8.985 1.00 0.00 N ATOM 0 H LYS A 48 -6.998 7.960 -6.326 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.721 9.225 -8.808 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.537 10.280 -6.698 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.955 10.084 -5.970 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.026 12.351 -6.572 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.060 11.614 -7.835 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.694 13.194 -8.783 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.002 11.563 -9.347 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.768 11.311 -7.584 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -8.482 12.966 -7.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -10.357 12.818 -8.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -9.107 13.718 -9.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -9.385 12.115 -9.791 1.00 0.00 H new ATOM 749 N ASP A 49 -3.804 8.982 -7.260 1.00 0.00 N ATOM 750 CA ASP A 49 -2.361 9.013 -7.503 1.00 0.00 C ATOM 751 C ASP A 49 -1.829 7.683 -8.016 1.00 0.00 C ATOM 752 O ASP A 49 -1.221 7.620 -9.083 1.00 0.00 O ATOM 753 CB ASP A 49 -1.623 9.432 -6.230 1.00 0.00 C ATOM 754 CG ASP A 49 -1.511 10.933 -6.105 1.00 0.00 C ATOM 755 OD1 ASP A 49 -0.809 11.543 -6.932 1.00 0.00 O ATOM 756 OD2 ASP A 49 -2.131 11.503 -5.190 1.00 0.00 O ATOM 0 H ASP A 49 -4.064 8.863 -6.281 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.179 9.749 -8.286 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.147 9.035 -5.361 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.625 8.993 -6.229 1.00 0.00 H new ATOM 761 N GLY A 50 -2.064 6.626 -7.264 1.00 0.00 N ATOM 762 CA GLY A 50 -1.607 5.317 -7.678 1.00 0.00 C ATOM 763 C GLY A 50 -0.253 4.946 -7.112 1.00 0.00 C ATOM 764 O GLY A 50 0.343 3.956 -7.527 1.00 0.00 O ATOM 0 H GLY A 50 -2.562 6.647 -6.374 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.339 4.570 -7.369 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.559 5.285 -8.766 1.00 0.00 H new ATOM 768 N LYS A 51 0.229 5.723 -6.151 1.00 0.00 N ATOM 769 CA LYS A 51 1.510 5.436 -5.525 1.00 0.00 C ATOM 770 C LYS A 51 1.338 4.334 -4.486 1.00 0.00 C ATOM 771 O LYS A 51 0.573 4.490 -3.535 1.00 0.00 O ATOM 772 CB LYS A 51 2.098 6.679 -4.858 1.00 0.00 C ATOM 773 CG LYS A 51 2.780 7.647 -5.808 1.00 0.00 C ATOM 774 CD LYS A 51 1.796 8.592 -6.481 1.00 0.00 C ATOM 775 CE LYS A 51 2.535 9.707 -7.217 1.00 0.00 C ATOM 776 NZ LYS A 51 1.619 10.678 -7.885 1.00 0.00 N ATOM 0 H LYS A 51 -0.245 6.551 -5.791 1.00 0.00 H new ATOM 0 HA LYS A 51 2.200 5.110 -6.304 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.300 7.206 -4.335 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.819 6.363 -4.104 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.520 8.229 -5.259 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.318 7.084 -6.571 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.173 8.037 -7.183 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.129 9.022 -5.734 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.169 10.242 -6.510 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.194 9.266 -7.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.123 11.572 -8.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.299 10.285 -8.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.796 10.855 -7.275 1.00 0.00 H new ATOM 790 N TYR A 52 2.038 3.222 -4.670 1.00 0.00 N ATOM 791 CA TYR A 52 1.945 2.102 -3.752 1.00 0.00 C ATOM 792 C TYR A 52 3.280 1.375 -3.670 1.00 0.00 C ATOM 793 O TYR A 52 4.242 1.727 -4.355 1.00 0.00 O ATOM 794 CB TYR A 52 0.880 1.112 -4.234 1.00 0.00 C ATOM 795 CG TYR A 52 1.339 0.266 -5.402 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.586 0.830 -6.648 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.557 -1.096 -5.246 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.031 0.057 -7.703 1.00 0.00 C ATOM 799 CE2 TYR A 52 1.999 -1.875 -6.296 1.00 0.00 C ATOM 800 CZ TYR A 52 2.235 -1.293 -7.521 1.00 0.00 C ATOM 801 OH TYR A 52 2.682 -2.064 -8.568 1.00 0.00 O ATOM 0 H TYR A 52 2.678 3.075 -5.451 1.00 0.00 H new ATOM 0 HA TYR A 52 1.675 2.489 -2.770 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.600 0.458 -3.408 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.015 1.663 -4.522 1.00 0.00 H new ATOM 0 HD1 TYR A 52 1.428 1.888 -6.794 1.00 0.00 H new ATOM 0 HD2 TYR A 52 1.377 -1.555 -4.285 1.00 0.00 H new ATOM 0 HE1 TYR A 52 2.218 0.509 -8.666 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.159 -2.934 -6.158 1.00 0.00 H new ATOM 0 HH TYR A 52 2.775 -2.994 -8.273 1.00 0.00 H new ATOM 811 N GLY A 53 3.310 0.340 -2.853 1.00 0.00 N ATOM 812 CA GLY A 53 4.490 -0.470 -2.698 1.00 0.00 C ATOM 813 C GLY A 53 4.246 -1.585 -1.716 1.00 0.00 C ATOM 814 O GLY A 53 3.136 -1.724 -1.200 1.00 0.00 O ATOM 0 H GLY A 53 2.518 0.043 -2.283 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.781 -0.886 -3.663 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.319 0.149 -2.355 1.00 0.00 H new ATOM 818 N PHE A 54 5.259 -2.392 -1.455 1.00 0.00 N ATOM 819 CA PHE A 54 5.098 -3.498 -0.530 1.00 0.00 C ATOM 820 C PHE A 54 5.636 -3.122 0.840 1.00 0.00 C ATOM 821 O PHE A 54 6.562 -2.318 0.958 1.00 0.00 O ATOM 822 CB PHE A 54 5.746 -4.753 -1.100 1.00 0.00 C ATOM 823 CG PHE A 54 5.163 -5.119 -2.440 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.793 -5.290 -2.586 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.971 -5.270 -3.554 1.00 0.00 C ATOM 826 CE1 PHE A 54 3.244 -5.602 -3.815 1.00 0.00 C ATOM 827 CE2 PHE A 54 5.427 -5.587 -4.785 1.00 0.00 C ATOM 828 CZ PHE A 54 4.063 -5.753 -4.915 1.00 0.00 C ATOM 0 H PHE A 54 6.189 -2.304 -1.864 1.00 0.00 H new ATOM 0 HA PHE A 54 4.039 -3.719 -0.399 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.820 -4.595 -1.201 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.610 -5.581 -0.405 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.148 -5.178 -1.727 1.00 0.00 H new ATOM 0 HD2 PHE A 54 7.039 -5.139 -3.460 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.176 -5.727 -3.914 1.00 0.00 H new ATOM 0 HE2 PHE A 54 6.070 -5.705 -5.645 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.637 -6.001 -5.876 1.00 0.00 H new ATOM 838 N CYS A 55 5.001 -3.655 1.869 1.00 0.00 N ATOM 839 CA CYS A 55 5.352 -3.336 3.250 1.00 0.00 C ATOM 840 C CYS A 55 6.474 -4.199 3.843 1.00 0.00 C ATOM 841 O CYS A 55 7.404 -3.648 4.432 1.00 0.00 O ATOM 842 CB CYS A 55 4.108 -3.451 4.121 1.00 0.00 C ATOM 843 SG CYS A 55 2.640 -2.654 3.405 1.00 0.00 S ATOM 0 H CYS A 55 4.231 -4.318 1.777 1.00 0.00 H new ATOM 0 HA CYS A 55 5.740 -2.317 3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.891 -4.505 4.292 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.314 -3.006 5.094 1.00 0.00 H new