USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=15 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 -15:sc= -2.26! USER MOD Set 1.2: A 29 THR OG1 : rot -132:sc= 0.633 USER MOD Set 1.3: A 31 THR OG1 : rot 180:sc= 0.555 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= -0.117 K(o=-0.12,f=-5.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -167:sc= 0.684 (180deg=0.376) USER MOD Single : A 21 ASN : amide:sc=-0.00243 X(o=-0.0024,f=-0.36) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -5.36! K(o=-5.4!,f=-1.4) 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 -78:sc= -1.11! USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0781 USER MOD Single : A 43 THR OG1 : rot 90:sc= -0.247 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -4.61! K(o=-4.6!,f=-0.1) USER MOD Single : A 48 LYS NZ :NH3+ 156:sc= 0.0146 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 165:sc= -0.0624 (180deg=-0.375) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.367 0.068 2.631 1.00 0.00 N ATOM 61 CA VAL A 4 7.866 0.105 1.248 1.00 0.00 C ATOM 62 C VAL A 4 8.960 -0.368 0.301 1.00 0.00 C ATOM 63 O VAL A 4 9.959 0.313 0.063 1.00 0.00 O ATOM 64 CB VAL A 4 7.337 1.489 0.785 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.794 1.380 -0.628 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.248 2.014 1.707 1.00 0.00 C ATOM 0 HA VAL A 4 7.004 -0.562 1.225 1.00 0.00 H new ATOM 0 HB VAL A 4 8.170 2.191 0.815 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.423 2.353 -0.951 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.589 1.053 -1.299 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.980 0.656 -0.650 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.904 2.984 1.349 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.412 1.315 1.718 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.646 2.120 2.716 1.00 0.00 H new ATOM 76 N LYS A 5 8.764 -1.565 -0.203 1.00 0.00 N ATOM 77 CA LYS A 5 9.714 -2.200 -1.086 1.00 0.00 C ATOM 78 C LYS A 5 9.490 -1.848 -2.558 1.00 0.00 C ATOM 79 O LYS A 5 9.504 -0.680 -2.950 1.00 0.00 O ATOM 80 CB LYS A 5 9.619 -3.714 -0.899 1.00 0.00 C ATOM 81 CG LYS A 5 10.327 -4.250 0.336 1.00 0.00 C ATOM 82 CD LYS A 5 11.831 -4.008 0.284 1.00 0.00 C ATOM 83 CE LYS A 5 12.485 -4.231 1.646 1.00 0.00 C ATOM 84 NZ LYS A 5 13.961 -4.030 1.625 1.00 0.00 N ATOM 0 H LYS A 5 7.936 -2.128 -0.010 1.00 0.00 H new ATOM 0 HA LYS A 5 10.706 -1.833 -0.825 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.567 -3.994 -0.848 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.036 -4.202 -1.780 1.00 0.00 H new ATOM 0 HG2 LYS A 5 9.914 -3.774 1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 5 10.135 -5.319 0.428 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.282 -4.675 -0.450 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.025 -2.989 -0.050 1.00 0.00 H new ATOM 0 HE2 LYS A 5 12.042 -3.549 2.371 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.267 -5.243 1.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.347 -4.195 2.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.393 -4.698 0.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.175 -3.056 1.329 1.00 0.00 H new ATOM 98 N TYR A 6 9.327 -2.894 -3.363 1.00 0.00 N ATOM 99 CA TYR A 6 9.145 -2.778 -4.809 1.00 0.00 C ATOM 100 C TYR A 6 7.882 -2.006 -5.185 1.00 0.00 C ATOM 101 O TYR A 6 6.895 -1.990 -4.447 1.00 0.00 O ATOM 102 CB TYR A 6 9.092 -4.181 -5.421 1.00 0.00 C ATOM 103 CG TYR A 6 10.052 -5.148 -4.760 1.00 0.00 C ATOM 104 CD1 TYR A 6 11.429 -4.965 -4.845 1.00 0.00 C ATOM 105 CD2 TYR A 6 9.583 -6.231 -4.028 1.00 0.00 C ATOM 106 CE1 TYR A 6 12.302 -5.834 -4.225 1.00 0.00 C ATOM 107 CE2 TYR A 6 10.451 -7.104 -3.407 1.00 0.00 C ATOM 108 CZ TYR A 6 11.807 -6.901 -3.508 1.00 0.00 C ATOM 109 OH TYR A 6 12.672 -7.770 -2.891 1.00 0.00 O ATOM 0 H TYR A 6 9.317 -3.857 -3.027 1.00 0.00 H new ATOM 0 HA TYR A 6 9.991 -2.215 -5.203 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.077 -4.570 -5.338 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.323 -4.117 -6.484 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.820 -4.129 -5.406 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.518 -6.392 -3.944 1.00 0.00 H new ATOM 0 HE1 TYR A 6 13.368 -5.679 -4.301 1.00 0.00 H new ATOM 0 HE2 TYR A 6 10.068 -7.943 -2.844 1.00 0.00 H new ATOM 0 HH TYR A 6 12.161 -8.466 -2.427 1.00 0.00 H new ATOM 119 N GLY A 7 7.931 -1.386 -6.361 1.00 0.00 N ATOM 120 CA GLY A 7 6.814 -0.627 -6.877 1.00 0.00 C ATOM 121 C GLY A 7 7.232 0.717 -7.429 1.00 0.00 C ATOM 122 O GLY A 7 8.386 0.907 -7.820 1.00 0.00 O ATOM 0 H GLY A 7 8.746 -1.400 -6.975 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.321 -1.201 -7.662 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.082 -0.478 -6.083 1.00 0.00 H new ATOM 126 N ASN A 8 6.285 1.643 -7.487 1.00 0.00 N ATOM 127 CA ASN A 8 6.537 2.982 -8.030 1.00 0.00 C ATOM 128 C ASN A 8 6.221 4.077 -7.004 1.00 0.00 C ATOM 129 O ASN A 8 6.093 5.248 -7.361 1.00 0.00 O ATOM 130 CB ASN A 8 5.658 3.199 -9.258 1.00 0.00 C ATOM 131 CG ASN A 8 4.234 3.489 -8.857 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.668 2.820 -7.994 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.630 4.465 -9.494 1.00 0.00 N ATOM 0 H ASN A 8 5.329 1.496 -7.164 1.00 0.00 H new ATOM 0 HA ASN A 8 7.594 3.045 -8.290 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.049 4.027 -9.848 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.688 2.313 -9.893 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.659 4.690 -9.279 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.132 4.998 -10.204 1.00 0.00 H new ATOM 184 N TYR A 13 7.262 4.462 3.355 1.00 0.00 N ATOM 185 CA TYR A 13 6.652 4.348 4.677 1.00 0.00 C ATOM 186 C TYR A 13 5.144 4.214 4.480 1.00 0.00 C ATOM 187 O TYR A 13 4.534 5.010 3.764 1.00 0.00 O ATOM 188 CB TYR A 13 6.961 5.530 5.594 1.00 0.00 C ATOM 189 CG TYR A 13 8.157 5.315 6.472 1.00 0.00 C ATOM 190 CD1 TYR A 13 9.434 5.312 5.946 1.00 0.00 C ATOM 191 CD2 TYR A 13 8.003 5.107 7.830 1.00 0.00 C ATOM 192 CE1 TYR A 13 10.530 5.114 6.749 1.00 0.00 C ATOM 193 CE2 TYR A 13 9.090 4.905 8.644 1.00 0.00 C ATOM 194 CZ TYR A 13 10.358 4.909 8.099 1.00 0.00 C ATOM 195 OH TYR A 13 11.453 4.710 8.905 1.00 0.00 O ATOM 0 HA TYR A 13 7.073 3.474 5.174 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.124 6.419 4.984 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.092 5.729 6.221 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.573 5.468 4.886 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.011 5.103 8.258 1.00 0.00 H new ATOM 0 HE1 TYR A 13 11.523 5.119 6.323 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.954 4.744 9.703 1.00 0.00 H new ATOM 0 HH TYR A 13 11.159 4.582 9.831 1.00 0.00 H new ATOM 205 N CYS A 14 4.549 3.191 5.077 1.00 0.00 N ATOM 206 CA CYS A 14 3.121 2.953 4.919 1.00 0.00 C ATOM 207 C CYS A 14 2.288 4.130 5.405 1.00 0.00 C ATOM 208 O CYS A 14 2.446 4.603 6.530 1.00 0.00 O ATOM 209 CB CYS A 14 2.705 1.676 5.641 1.00 0.00 C ATOM 210 SG CYS A 14 3.110 0.145 4.740 1.00 0.00 S ATOM 0 H CYS A 14 5.029 2.516 5.672 1.00 0.00 H new ATOM 0 HA CYS A 14 2.931 2.835 3.852 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.189 1.649 6.617 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.630 1.706 5.819 1.00 0.00 H new ATOM 215 N LYS A 15 1.391 4.590 4.541 1.00 0.00 N ATOM 216 CA LYS A 15 0.513 5.703 4.868 1.00 0.00 C ATOM 217 C LYS A 15 -0.734 5.158 5.552 1.00 0.00 C ATOM 218 O LYS A 15 -1.634 4.643 4.893 1.00 0.00 O ATOM 219 CB LYS A 15 0.138 6.466 3.590 1.00 0.00 C ATOM 220 CG LYS A 15 0.146 7.985 3.737 1.00 0.00 C ATOM 221 CD LYS A 15 -0.967 8.481 4.645 1.00 0.00 C ATOM 222 CE LYS A 15 -2.342 8.179 4.066 1.00 0.00 C ATOM 223 NZ LYS A 15 -2.534 8.783 2.718 1.00 0.00 N ATOM 0 H LYS A 15 1.254 4.207 3.606 1.00 0.00 H new ATOM 0 HA LYS A 15 1.021 6.395 5.540 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.832 6.186 2.798 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.855 6.149 3.271 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.108 8.304 4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.042 8.444 2.754 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.874 8.012 5.625 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.863 9.556 4.795 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.477 7.099 4.000 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.109 8.555 4.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.541 8.743 2.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.220 9.774 2.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.976 8.254 2.018 1.00 0.00 H new ATOM 237 N PHE A 16 -0.769 5.244 6.871 1.00 0.00 N ATOM 238 CA PHE A 16 -1.895 4.732 7.642 1.00 0.00 C ATOM 239 C PHE A 16 -2.714 5.871 8.238 1.00 0.00 C ATOM 240 O PHE A 16 -2.186 6.702 8.981 1.00 0.00 O ATOM 241 CB PHE A 16 -1.389 3.809 8.757 1.00 0.00 C ATOM 242 CG PHE A 16 -0.768 2.529 8.260 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.057 2.045 6.993 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.095 1.807 9.064 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.497 0.870 6.539 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.660 0.628 8.616 1.00 0.00 C ATOM 247 CZ PHE A 16 0.367 0.154 7.350 1.00 0.00 C ATOM 0 H PHE A 16 -0.030 5.664 7.434 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.540 4.166 6.970 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.655 4.348 9.356 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.221 3.564 9.417 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.730 2.596 6.353 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.330 2.169 10.054 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.733 0.507 5.549 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.332 0.075 9.256 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.808 -0.766 6.997 1.00 0.00 H new ATOM 257 N PRO A 17 -4.018 5.922 7.917 1.00 0.00 N ATOM 258 CA PRO A 17 -4.671 4.953 7.041 1.00 0.00 C ATOM 259 C PRO A 17 -4.685 5.401 5.577 1.00 0.00 C ATOM 260 O PRO A 17 -4.788 6.594 5.289 1.00 0.00 O ATOM 261 CB PRO A 17 -6.105 4.916 7.585 1.00 0.00 C ATOM 262 CG PRO A 17 -6.289 6.180 8.390 1.00 0.00 C ATOM 263 CD PRO A 17 -4.975 6.928 8.381 1.00 0.00 C ATOM 0 HA PRO A 17 -4.158 3.991 7.043 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.828 4.866 6.771 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.262 4.034 8.206 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.081 6.794 7.962 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.587 5.943 9.411 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.007 7.790 7.715 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.718 7.301 9.372 1.00 0.00 H new ATOM 271 N PHE A 18 -4.607 4.451 4.651 1.00 0.00 N ATOM 272 CA PHE A 18 -4.645 4.798 3.240 1.00 0.00 C ATOM 273 C PHE A 18 -6.006 4.456 2.660 1.00 0.00 C ATOM 274 O PHE A 18 -6.703 3.564 3.151 1.00 0.00 O ATOM 275 CB PHE A 18 -3.508 4.140 2.439 1.00 0.00 C ATOM 276 CG PHE A 18 -3.591 2.646 2.288 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.266 1.802 3.333 1.00 0.00 C ATOM 278 CD2 PHE A 18 -3.977 2.090 1.078 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.319 0.428 3.174 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.038 0.722 0.911 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.706 -0.116 1.961 1.00 0.00 C ATOM 0 H PHE A 18 -4.519 3.454 4.849 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.487 5.873 3.158 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.485 4.586 1.445 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.561 4.385 2.920 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.968 2.219 4.284 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.234 2.738 0.253 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.058 -0.221 3.997 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.344 0.306 -0.037 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.748 -1.188 1.835 1.00 0.00 H new ATOM 291 N LEU A 19 -6.395 5.206 1.641 1.00 0.00 N ATOM 292 CA LEU A 19 -7.696 5.032 1.012 1.00 0.00 C ATOM 293 C LEU A 19 -7.639 4.093 -0.183 1.00 0.00 C ATOM 294 O LEU A 19 -6.998 4.396 -1.194 1.00 0.00 O ATOM 295 CB LEU A 19 -8.245 6.389 0.561 1.00 0.00 C ATOM 296 CG LEU A 19 -9.676 6.362 0.026 1.00 0.00 C ATOM 297 CD1 LEU A 19 -10.657 6.147 1.165 1.00 0.00 C ATOM 298 CD2 LEU A 19 -9.983 7.649 -0.723 1.00 0.00 C ATOM 0 H LEU A 19 -5.825 5.945 1.230 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.355 4.586 1.757 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.201 7.080 1.403 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.591 6.789 -0.214 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.778 5.531 -0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.673 6.130 0.771 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.442 5.198 1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.561 6.959 1.886 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.006 7.616 -1.099 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.871 8.498 -0.049 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.292 7.757 -1.559 1.00 0.00 H new ATOM 310 N PHE A 20 -8.344 2.974 -0.074 1.00 0.00 N ATOM 311 CA PHE A 20 -8.411 2.004 -1.155 1.00 0.00 C ATOM 312 C PHE A 20 -9.849 1.841 -1.622 1.00 0.00 C ATOM 313 O PHE A 20 -10.617 1.078 -1.034 1.00 0.00 O ATOM 314 CB PHE A 20 -7.883 0.651 -0.710 1.00 0.00 C ATOM 315 CG PHE A 20 -7.772 -0.339 -1.828 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.039 -0.063 -2.970 1.00 0.00 C ATOM 317 CD2 PHE A 20 -8.405 -1.557 -1.718 1.00 0.00 C ATOM 318 CE1 PHE A 20 -6.947 -1.003 -3.983 1.00 0.00 C ATOM 319 CE2 PHE A 20 -8.319 -2.495 -2.722 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.586 -2.220 -3.857 1.00 0.00 C ATOM 0 H PHE A 20 -8.879 2.717 0.756 1.00 0.00 H new ATOM 0 HA PHE A 20 -7.792 2.375 -1.972 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -6.902 0.784 -0.253 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.541 0.247 0.059 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -6.538 0.888 -3.071 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -8.978 -1.780 -0.830 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.375 -0.784 -4.872 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.824 -3.444 -2.621 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.512 -2.955 -4.645 1.00 0.00 H new ATOM 330 N ASN A 21 -10.199 2.557 -2.679 1.00 0.00 N ATOM 331 CA ASN A 21 -11.546 2.513 -3.257 1.00 0.00 C ATOM 332 C ASN A 21 -12.641 2.774 -2.219 1.00 0.00 C ATOM 333 O ASN A 21 -13.751 2.264 -2.342 1.00 0.00 O ATOM 334 CB ASN A 21 -11.789 1.171 -3.949 1.00 0.00 C ATOM 335 CG ASN A 21 -11.072 1.063 -5.279 1.00 0.00 C ATOM 336 OD1 ASN A 21 -9.851 1.212 -5.360 1.00 0.00 O ATOM 337 ND2 ASN A 21 -11.826 0.807 -6.335 1.00 0.00 N ATOM 0 H ASN A 21 -9.562 3.187 -3.165 1.00 0.00 H new ATOM 0 HA ASN A 21 -11.599 3.316 -3.992 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.458 0.364 -3.295 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -12.859 1.036 -4.105 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.400 0.726 -7.258 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.833 0.690 -6.226 1.00 0.00 H new ATOM 344 N GLY A 22 -12.331 3.576 -1.205 1.00 0.00 N ATOM 345 CA GLY A 22 -13.311 3.889 -0.179 1.00 0.00 C ATOM 346 C GLY A 22 -13.135 3.090 1.100 1.00 0.00 C ATOM 347 O GLY A 22 -13.912 3.242 2.042 1.00 0.00 O ATOM 0 H GLY A 22 -11.419 4.015 -1.075 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.250 4.952 0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.310 3.707 -0.576 1.00 0.00 H new ATOM 351 N LYS A 23 -12.120 2.247 1.148 1.00 0.00 N ATOM 352 CA LYS A 23 -11.865 1.445 2.333 1.00 0.00 C ATOM 353 C LYS A 23 -10.538 1.859 2.958 1.00 0.00 C ATOM 354 O LYS A 23 -9.503 1.830 2.298 1.00 0.00 O ATOM 355 CB LYS A 23 -11.856 -0.044 1.961 1.00 0.00 C ATOM 356 CG LYS A 23 -11.953 -1.005 3.146 1.00 0.00 C ATOM 357 CD LYS A 23 -12.039 -2.444 2.676 1.00 0.00 C ATOM 358 CE LYS A 23 -12.184 -3.421 3.835 1.00 0.00 C ATOM 359 NZ LYS A 23 -12.342 -4.824 3.351 1.00 0.00 N ATOM 0 H LYS A 23 -11.460 2.099 0.384 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.656 1.611 3.064 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.688 -0.239 1.285 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.940 -0.260 1.411 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.083 -0.881 3.791 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.831 -0.762 3.745 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.889 -2.554 2.002 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.145 -2.692 2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.308 -3.354 4.480 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.048 -3.144 4.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.438 -5.463 4.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.192 -4.892 2.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.506 -5.095 2.795 1.00 0.00 H new ATOM 373 N GLU A 24 -10.579 2.266 4.218 1.00 0.00 N ATOM 374 CA GLU A 24 -9.379 2.701 4.913 1.00 0.00 C ATOM 375 C GLU A 24 -8.703 1.534 5.613 1.00 0.00 C ATOM 376 O GLU A 24 -9.346 0.787 6.354 1.00 0.00 O ATOM 377 CB GLU A 24 -9.718 3.780 5.941 1.00 0.00 C ATOM 378 CG GLU A 24 -10.373 5.013 5.354 1.00 0.00 C ATOM 379 CD GLU A 24 -10.698 6.040 6.412 1.00 0.00 C ATOM 380 OE1 GLU A 24 -10.364 5.806 7.590 1.00 0.00 O ATOM 381 OE2 GLU A 24 -11.290 7.081 6.068 1.00 0.00 O ATOM 0 H GLU A 24 -11.430 2.304 4.779 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.695 3.111 4.170 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.381 3.353 6.694 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.803 4.077 6.454 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.711 5.456 4.610 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.287 4.725 4.835 1.00 0.00 H new ATOM 388 N TYR A 25 -7.406 1.391 5.391 1.00 0.00 N ATOM 389 CA TYR A 25 -6.635 0.320 6.011 1.00 0.00 C ATOM 390 C TYR A 25 -5.626 0.897 6.989 1.00 0.00 C ATOM 391 O TYR A 25 -4.868 1.807 6.646 1.00 0.00 O ATOM 392 CB TYR A 25 -5.903 -0.502 4.952 1.00 0.00 C ATOM 393 CG TYR A 25 -6.818 -1.214 3.989 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.645 -2.244 4.412 1.00 0.00 C ATOM 395 CD2 TYR A 25 -6.858 -0.846 2.654 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.484 -2.890 3.523 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.692 -1.486 1.762 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.501 -2.505 2.203 1.00 0.00 C ATOM 399 OH TYR A 25 -9.326 -3.150 1.314 1.00 0.00 O ATOM 0 H TYR A 25 -6.862 2.004 4.784 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.328 -0.329 6.546 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.241 0.156 4.389 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.272 -1.238 5.450 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.633 -2.545 5.449 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.225 -0.044 2.306 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.122 -3.692 3.863 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.709 -1.188 0.724 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.642 -3.989 1.710 1.00 0.00 H new ATOM 409 N ASN A 26 -5.605 0.361 8.199 1.00 0.00 N ATOM 410 CA ASN A 26 -4.661 0.823 9.215 1.00 0.00 C ATOM 411 C ASN A 26 -3.445 -0.085 9.217 1.00 0.00 C ATOM 412 O ASN A 26 -2.502 0.115 9.979 1.00 0.00 O ATOM 413 CB ASN A 26 -5.290 0.844 10.615 1.00 0.00 C ATOM 414 CG ASN A 26 -6.396 1.874 10.767 1.00 0.00 C ATOM 415 OD1 ASN A 26 -6.914 2.082 11.864 1.00 0.00 O ATOM 416 ND2 ASN A 26 -6.769 2.519 9.674 1.00 0.00 N ATOM 0 H ASN A 26 -6.225 -0.390 8.504 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.373 1.845 8.967 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.691 -0.144 10.839 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.512 1.047 11.351 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.511 3.217 9.722 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.315 2.318 8.783 1.00 0.00 H new ATOM 423 N SER A 27 -3.487 -1.084 8.350 1.00 0.00 N ATOM 424 CA SER A 27 -2.408 -2.045 8.215 1.00 0.00 C ATOM 425 C SER A 27 -2.224 -2.401 6.742 1.00 0.00 C ATOM 426 O SER A 27 -2.888 -1.830 5.875 1.00 0.00 O ATOM 427 CB SER A 27 -2.717 -3.299 9.044 1.00 0.00 C ATOM 428 OG SER A 27 -4.005 -3.819 8.735 1.00 0.00 O ATOM 0 H SER A 27 -4.272 -1.250 7.720 1.00 0.00 H new ATOM 0 HA SER A 27 -1.481 -1.609 8.588 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.960 -4.060 8.853 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.665 -3.058 10.106 1.00 0.00 H new ATOM 0 HG SER A 27 -4.174 -4.618 9.277 1.00 0.00 H new ATOM 434 N CYS A 28 -1.336 -3.338 6.458 1.00 0.00 N ATOM 435 CA CYS A 28 -1.097 -3.757 5.085 1.00 0.00 C ATOM 436 C CYS A 28 -2.120 -4.809 4.674 1.00 0.00 C ATOM 437 O CYS A 28 -2.348 -5.778 5.400 1.00 0.00 O ATOM 438 CB CYS A 28 0.318 -4.319 4.937 1.00 0.00 C ATOM 439 SG CYS A 28 1.640 -3.130 5.342 1.00 0.00 S ATOM 0 H CYS A 28 -0.770 -3.822 7.155 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.198 -2.889 4.434 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.420 -5.192 5.582 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.455 -4.663 3.912 1.00 0.00 H new ATOM 444 N THR A 29 -2.738 -4.615 3.519 1.00 0.00 N ATOM 445 CA THR A 29 -3.732 -5.548 3.029 1.00 0.00 C ATOM 446 C THR A 29 -3.252 -6.201 1.742 1.00 0.00 C ATOM 447 O THR A 29 -2.319 -5.711 1.109 1.00 0.00 O ATOM 448 CB THR A 29 -5.077 -4.832 2.809 1.00 0.00 C ATOM 449 OG1 THR A 29 -6.098 -5.766 2.500 1.00 0.00 O ATOM 450 CG2 THR A 29 -5.053 -3.794 1.696 1.00 0.00 C ATOM 0 H THR A 29 -2.566 -3.818 2.906 1.00 0.00 H new ATOM 0 HA THR A 29 -3.879 -6.328 3.776 1.00 0.00 H new ATOM 0 HB THR A 29 -5.274 -4.317 3.749 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.596 -5.458 1.714 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.038 -3.336 1.605 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.316 -3.026 1.930 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.789 -4.276 0.755 1.00 0.00 H new ATOM 458 N ASP A 30 -3.892 -7.300 1.360 1.00 0.00 N ATOM 459 CA ASP A 30 -3.527 -8.000 0.139 1.00 0.00 C ATOM 460 C ASP A 30 -4.581 -7.753 -0.921 1.00 0.00 C ATOM 461 O ASP A 30 -4.493 -8.255 -2.038 1.00 0.00 O ATOM 462 CB ASP A 30 -3.392 -9.501 0.364 1.00 0.00 C ATOM 463 CG ASP A 30 -3.410 -9.909 1.818 1.00 0.00 C ATOM 464 OD1 ASP A 30 -2.462 -9.573 2.553 1.00 0.00 O ATOM 465 OD2 ASP A 30 -4.394 -10.554 2.234 1.00 0.00 O ATOM 0 H ASP A 30 -4.663 -7.723 1.877 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.560 -7.616 -0.185 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.204 -10.010 -0.156 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.461 -9.843 -0.087 1.00 0.00 H new ATOM 470 N THR A 31 -5.588 -6.985 -0.536 1.00 0.00 N ATOM 471 CA THR A 31 -6.702 -6.655 -1.412 1.00 0.00 C ATOM 472 C THR A 31 -6.208 -5.976 -2.679 1.00 0.00 C ATOM 473 O THR A 31 -5.390 -5.065 -2.625 1.00 0.00 O ATOM 474 CB THR A 31 -7.673 -5.742 -0.676 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.994 -6.273 0.596 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.970 -5.513 -1.415 1.00 0.00 C ATOM 0 H THR A 31 -5.656 -6.572 0.394 1.00 0.00 H new ATOM 0 HA THR A 31 -7.211 -7.576 -1.695 1.00 0.00 H new ATOM 0 HB THR A 31 -7.154 -4.787 -0.590 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.617 -5.671 1.054 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.611 -4.853 -0.830 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.762 -5.053 -2.381 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.475 -6.467 -1.568 1.00 0.00 H new ATOM 484 N GLY A 32 -6.691 -6.435 -3.816 1.00 0.00 N ATOM 485 CA GLY A 32 -6.270 -5.870 -5.072 1.00 0.00 C ATOM 486 C GLY A 32 -5.126 -6.660 -5.675 1.00 0.00 C ATOM 487 O GLY A 32 -4.945 -6.678 -6.894 1.00 0.00 O ATOM 0 H GLY A 32 -7.370 -7.192 -3.891 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.110 -5.855 -5.766 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.961 -4.835 -4.923 1.00 0.00 H new ATOM 491 N ARG A 33 -4.368 -7.330 -4.813 1.00 0.00 N ATOM 492 CA ARG A 33 -3.246 -8.154 -5.240 1.00 0.00 C ATOM 493 C ARG A 33 -3.693 -9.598 -5.403 1.00 0.00 C ATOM 494 O ARG A 33 -4.328 -10.165 -4.513 1.00 0.00 O ATOM 495 CB ARG A 33 -2.115 -8.088 -4.213 1.00 0.00 C ATOM 496 CG ARG A 33 -1.482 -6.713 -4.071 1.00 0.00 C ATOM 497 CD ARG A 33 -0.863 -6.218 -5.373 1.00 0.00 C ATOM 498 NE ARG A 33 0.123 -7.149 -5.925 1.00 0.00 N ATOM 499 CZ ARG A 33 0.866 -6.889 -7.001 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.770 -5.716 -7.610 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.713 -7.799 -7.456 1.00 0.00 N ATOM 0 H ARG A 33 -4.514 -7.317 -3.804 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.884 -7.774 -6.196 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.502 -8.400 -3.243 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.343 -8.804 -4.493 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.238 -6.001 -3.738 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.714 -6.748 -3.298 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.653 -6.056 -6.106 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.387 -5.253 -5.199 1.00 0.00 H new ATOM 0 HE ARG A 33 0.249 -8.048 -5.460 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.126 -5.009 -7.256 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.340 -5.520 -8.433 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.797 -8.699 -6.983 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.281 -7.600 -8.279 1.00 0.00 H new ATOM 515 N SER A 34 -3.361 -10.190 -6.536 1.00 0.00 N ATOM 516 CA SER A 34 -3.733 -11.568 -6.807 1.00 0.00 C ATOM 517 C SER A 34 -2.794 -12.538 -6.090 1.00 0.00 C ATOM 518 O SER A 34 -3.122 -13.712 -5.895 1.00 0.00 O ATOM 519 CB SER A 34 -3.689 -11.819 -8.312 1.00 0.00 C ATOM 520 OG SER A 34 -4.379 -10.797 -9.015 1.00 0.00 O ATOM 0 H SER A 34 -2.834 -9.739 -7.284 1.00 0.00 H new ATOM 0 HA SER A 34 -4.744 -11.736 -6.436 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.653 -11.861 -8.648 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.137 -12.787 -8.537 1.00 0.00 H new ATOM 0 HG SER A 34 -4.337 -10.976 -9.978 1.00 0.00 H new ATOM 526 N ASP A 35 -1.612 -12.048 -5.727 1.00 0.00 N ATOM 527 CA ASP A 35 -0.613 -12.872 -5.071 1.00 0.00 C ATOM 528 C ASP A 35 -0.768 -12.880 -3.558 1.00 0.00 C ATOM 529 O ASP A 35 0.017 -13.519 -2.851 1.00 0.00 O ATOM 530 CB ASP A 35 0.787 -12.385 -5.423 1.00 0.00 C ATOM 531 CG ASP A 35 0.825 -11.399 -6.574 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.497 -11.788 -7.711 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.179 -10.223 -6.332 1.00 0.00 O ATOM 0 H ASP A 35 -1.326 -11.081 -5.879 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.762 -13.890 -5.431 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.230 -11.918 -4.543 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.407 -13.245 -5.674 1.00 0.00 H new ATOM 538 N GLY A 36 -1.766 -12.169 -3.070 1.00 0.00 N ATOM 539 CA GLY A 36 -1.996 -12.095 -1.642 1.00 0.00 C ATOM 540 C GLY A 36 -0.826 -11.454 -0.910 1.00 0.00 C ATOM 541 O GLY A 36 -0.436 -11.907 0.166 1.00 0.00 O ATOM 0 H GLY A 36 -2.426 -11.638 -3.638 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.903 -11.521 -1.450 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.164 -13.098 -1.249 1.00 0.00 H new ATOM 545 N PHE A 37 -0.262 -10.398 -1.493 1.00 0.00 N ATOM 546 CA PHE A 37 0.867 -9.706 -0.882 1.00 0.00 C ATOM 547 C PHE A 37 0.401 -8.480 -0.111 1.00 0.00 C ATOM 548 O PHE A 37 -0.508 -7.777 -0.546 1.00 0.00 O ATOM 549 CB PHE A 37 1.886 -9.296 -1.943 1.00 0.00 C ATOM 550 CG PHE A 37 3.093 -10.197 -1.996 1.00 0.00 C ATOM 551 CD1 PHE A 37 2.965 -11.542 -2.302 1.00 0.00 C ATOM 552 CD2 PHE A 37 4.359 -9.691 -1.730 1.00 0.00 C ATOM 553 CE1 PHE A 37 4.075 -12.366 -2.337 1.00 0.00 C ATOM 554 CE2 PHE A 37 5.469 -10.510 -1.767 1.00 0.00 C ATOM 555 CZ PHE A 37 5.326 -11.850 -2.072 1.00 0.00 C ATOM 0 H PHE A 37 -0.568 -10.006 -2.383 1.00 0.00 H new ATOM 0 HA PHE A 37 1.342 -10.396 -0.184 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.401 -9.293 -2.919 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.213 -8.275 -1.746 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.989 -11.951 -2.515 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.476 -8.644 -1.491 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.962 -13.414 -2.572 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.448 -10.104 -1.558 1.00 0.00 H new ATOM 0 HZ PHE A 37 6.193 -12.493 -2.103 1.00 0.00 H new ATOM 565 N LEU A 38 1.037 -8.225 1.027 1.00 0.00 N ATOM 566 CA LEU A 38 0.687 -7.083 1.865 1.00 0.00 C ATOM 567 C LEU A 38 1.279 -5.804 1.298 1.00 0.00 C ATOM 568 O LEU A 38 2.493 -5.695 1.114 1.00 0.00 O ATOM 569 CB LEU A 38 1.185 -7.284 3.299 1.00 0.00 C ATOM 570 CG LEU A 38 0.478 -8.380 4.107 1.00 0.00 C ATOM 571 CD1 LEU A 38 0.941 -9.766 3.690 1.00 0.00 C ATOM 572 CD2 LEU A 38 0.702 -8.173 5.592 1.00 0.00 C ATOM 0 H LEU A 38 1.800 -8.795 1.392 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.400 -7.001 1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.250 -7.515 3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.081 -6.340 3.835 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.589 -8.309 3.898 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.420 -10.517 4.283 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.721 -9.921 2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.015 -9.856 3.854 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.193 -8.959 6.150 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.770 -8.208 5.807 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.304 -7.203 5.888 1.00 0.00 H new ATOM 584 N TRP A 39 0.423 -4.832 1.019 1.00 0.00 N ATOM 585 CA TRP A 39 0.879 -3.566 0.469 1.00 0.00 C ATOM 586 C TRP A 39 0.200 -2.388 1.157 1.00 0.00 C ATOM 587 O TRP A 39 -0.752 -2.559 1.921 1.00 0.00 O ATOM 588 CB TRP A 39 0.623 -3.501 -1.048 1.00 0.00 C ATOM 589 CG TRP A 39 -0.829 -3.551 -1.435 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.607 -4.666 -1.550 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.680 -2.438 -1.751 1.00 0.00 C ATOM 592 NE1 TRP A 39 -2.875 -4.318 -1.922 1.00 0.00 N ATOM 593 CE2 TRP A 39 -2.948 -2.960 -2.052 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.493 -1.055 -1.814 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.022 -2.150 -2.402 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.564 -0.254 -2.162 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.810 -0.806 -2.455 1.00 0.00 C ATOM 0 H TRP A 39 -0.585 -4.895 1.164 1.00 0.00 H new ATOM 0 HA TRP A 39 1.952 -3.502 0.649 1.00 0.00 H new ATOM 0 HB2 TRP A 39 1.059 -2.582 -1.439 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.143 -4.330 -1.528 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.270 -5.677 -1.373 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.645 -4.969 -2.078 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.529 -0.620 -1.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -4.991 -2.572 -2.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.433 0.817 -2.208 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.625 -0.153 -2.730 1.00 0.00 H new ATOM 608 N CYS A 40 0.696 -1.197 0.862 1.00 0.00 N ATOM 609 CA CYS A 40 0.159 0.036 1.411 1.00 0.00 C ATOM 610 C CYS A 40 0.508 1.170 0.455 1.00 0.00 C ATOM 611 O CYS A 40 1.628 1.219 -0.060 1.00 0.00 O ATOM 612 CB CYS A 40 0.744 0.311 2.802 1.00 0.00 C ATOM 613 SG CYS A 40 2.557 0.544 2.822 1.00 0.00 S ATOM 0 H CYS A 40 1.486 -1.059 0.232 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.922 -0.046 1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.270 1.202 3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.489 -0.519 3.461 1.00 0.00 H new ATOM 618 N SER A 41 -0.428 2.072 0.187 1.00 0.00 N ATOM 619 CA SER A 41 -0.138 3.165 -0.730 1.00 0.00 C ATOM 620 C SER A 41 0.712 4.218 -0.024 1.00 0.00 C ATOM 621 O SER A 41 0.589 4.415 1.186 1.00 0.00 O ATOM 622 CB SER A 41 -1.422 3.790 -1.288 1.00 0.00 C ATOM 623 OG SER A 41 -2.209 4.367 -0.263 1.00 0.00 O ATOM 0 H SER A 41 -1.369 2.071 0.580 1.00 0.00 H new ATOM 0 HA SER A 41 0.419 2.762 -1.576 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.166 4.552 -2.024 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.002 3.028 -1.808 1.00 0.00 H new ATOM 0 HG SER A 41 -2.687 3.660 0.219 1.00 0.00 H new ATOM 629 N THR A 42 1.588 4.875 -0.775 1.00 0.00 N ATOM 630 CA THR A 42 2.462 5.882 -0.235 1.00 0.00 C ATOM 631 C THR A 42 1.874 7.277 -0.440 1.00 0.00 C ATOM 632 O THR A 42 2.372 8.261 0.107 1.00 0.00 O ATOM 633 CB THR A 42 3.799 5.757 -0.946 1.00 0.00 C ATOM 634 OG1 THR A 42 3.620 5.151 -2.215 1.00 0.00 O ATOM 635 CG2 THR A 42 4.841 4.950 -0.187 1.00 0.00 C ATOM 0 H THR A 42 1.704 4.716 -1.776 1.00 0.00 H new ATOM 0 HA THR A 42 2.586 5.738 0.838 1.00 0.00 H new ATOM 0 HB THR A 42 4.173 6.777 -1.030 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.486 5.076 -2.667 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.764 4.911 -0.766 1.00 0.00 H new ATOM 0 HG22 THR A 42 5.036 5.422 0.776 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.471 3.937 -0.026 1.00 0.00 H new ATOM 643 N THR A 43 0.817 7.351 -1.241 1.00 0.00 N ATOM 644 CA THR A 43 0.161 8.616 -1.535 1.00 0.00 C ATOM 645 C THR A 43 -1.171 8.749 -0.798 1.00 0.00 C ATOM 646 O THR A 43 -1.438 8.044 0.185 1.00 0.00 O ATOM 647 CB THR A 43 -0.062 8.753 -3.045 1.00 0.00 C ATOM 648 OG1 THR A 43 -0.423 7.504 -3.618 1.00 0.00 O ATOM 649 CG2 THR A 43 1.142 9.276 -3.794 1.00 0.00 C ATOM 0 H THR A 43 0.395 6.544 -1.700 1.00 0.00 H new ATOM 0 HA THR A 43 0.815 9.416 -1.188 1.00 0.00 H new ATOM 0 HB THR A 43 -0.867 9.481 -3.146 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.398 7.405 -3.599 1.00 0.00 H new ATOM 0 HG21 THR A 43 0.908 9.346 -4.856 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.405 10.263 -3.415 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.982 8.597 -3.652 1.00 0.00 H new ATOM 657 N TYR A 44 -1.997 9.668 -1.290 1.00 0.00 N ATOM 658 CA TYR A 44 -3.310 9.947 -0.721 1.00 0.00 C ATOM 659 C TYR A 44 -4.325 8.873 -1.116 1.00 0.00 C ATOM 660 O TYR A 44 -4.910 8.211 -0.263 1.00 0.00 O ATOM 661 CB TYR A 44 -3.778 11.337 -1.196 1.00 0.00 C ATOM 662 CG TYR A 44 -5.147 11.776 -0.699 1.00 0.00 C ATOM 663 CD1 TYR A 44 -6.315 11.181 -1.163 1.00 0.00 C ATOM 664 CD2 TYR A 44 -5.268 12.809 0.225 1.00 0.00 C ATOM 665 CE1 TYR A 44 -7.554 11.598 -0.725 1.00 0.00 C ATOM 666 CE2 TYR A 44 -6.508 13.229 0.671 1.00 0.00 C ATOM 667 CZ TYR A 44 -7.645 12.622 0.191 1.00 0.00 C ATOM 668 OH TYR A 44 -8.882 13.031 0.631 1.00 0.00 O ATOM 0 H TYR A 44 -1.771 10.244 -2.101 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.234 9.938 0.366 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -3.042 12.076 -0.879 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -3.788 11.344 -2.286 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.250 10.376 -1.881 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.378 13.292 0.601 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -8.449 11.124 -1.099 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -6.583 14.029 1.392 1.00 0.00 H new ATOM 0 HH TYR A 44 -8.775 13.762 1.275 1.00 0.00 H new ATOM 678 N ASN A 45 -4.547 8.729 -2.418 1.00 0.00 N ATOM 679 CA ASN A 45 -5.514 7.762 -2.932 1.00 0.00 C ATOM 680 C ASN A 45 -4.828 6.793 -3.890 1.00 0.00 C ATOM 681 O ASN A 45 -4.244 7.212 -4.877 1.00 0.00 O ATOM 682 CB ASN A 45 -6.631 8.533 -3.655 1.00 0.00 C ATOM 683 CG ASN A 45 -7.840 7.736 -4.037 1.00 0.00 C ATOM 684 OD1 ASN A 45 -8.876 8.312 -4.353 1.00 0.00 O ATOM 685 ND2 ASN A 45 -7.742 6.437 -4.075 1.00 0.00 N ATOM 0 H ASN A 45 -4.070 9.270 -3.139 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.937 7.182 -2.112 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -6.950 9.355 -3.015 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.213 8.976 -4.559 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.539 5.874 -4.373 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.869 5.983 -3.807 1.00 0.00 H new ATOM 692 N PHE A 46 -4.900 5.496 -3.604 1.00 0.00 N ATOM 693 CA PHE A 46 -4.271 4.492 -4.467 1.00 0.00 C ATOM 694 C PHE A 46 -4.884 4.487 -5.867 1.00 0.00 C ATOM 695 O PHE A 46 -4.177 4.382 -6.862 1.00 0.00 O ATOM 696 CB PHE A 46 -4.379 3.093 -3.848 1.00 0.00 C ATOM 697 CG PHE A 46 -3.917 2.006 -4.785 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.562 1.766 -4.985 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.832 1.238 -5.483 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.144 0.779 -5.854 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.416 0.252 -6.353 1.00 0.00 C ATOM 702 CZ PHE A 46 -3.070 0.022 -6.538 1.00 0.00 C ATOM 0 H PHE A 46 -5.382 5.115 -2.790 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.219 4.761 -4.556 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -3.785 3.057 -2.935 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.414 2.905 -3.562 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.830 2.358 -4.455 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.889 1.413 -5.344 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.089 0.600 -5.998 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.144 -0.339 -6.889 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.742 -0.750 -7.218 1.00 0.00 H new ATOM 712 N GLU A 47 -6.203 4.582 -5.930 1.00 0.00 N ATOM 713 CA GLU A 47 -6.920 4.574 -7.200 1.00 0.00 C ATOM 714 C GLU A 47 -6.595 5.809 -8.042 1.00 0.00 C ATOM 715 O GLU A 47 -6.321 5.711 -9.239 1.00 0.00 O ATOM 716 CB GLU A 47 -8.426 4.526 -6.922 1.00 0.00 C ATOM 717 CG GLU A 47 -9.286 4.278 -8.151 1.00 0.00 C ATOM 718 CD GLU A 47 -10.763 4.446 -7.867 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.114 4.779 -6.719 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.573 4.265 -8.795 1.00 0.00 O ATOM 0 H GLU A 47 -6.805 4.666 -5.111 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.607 3.696 -7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.623 3.741 -6.192 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.729 5.469 -6.466 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.991 4.967 -8.942 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.103 3.269 -8.521 1.00 0.00 H new ATOM 727 N LYS A 48 -6.677 6.974 -7.418 1.00 0.00 N ATOM 728 CA LYS A 48 -6.445 8.238 -8.109 1.00 0.00 C ATOM 729 C LYS A 48 -4.957 8.500 -8.391 1.00 0.00 C ATOM 730 O LYS A 48 -4.596 8.887 -9.501 1.00 0.00 O ATOM 731 CB LYS A 48 -7.059 9.380 -7.274 1.00 0.00 C ATOM 732 CG LYS A 48 -6.703 10.811 -7.694 1.00 0.00 C ATOM 733 CD LYS A 48 -7.285 11.819 -6.713 1.00 0.00 C ATOM 734 CE LYS A 48 -6.597 11.756 -5.355 1.00 0.00 C ATOM 735 NZ LYS A 48 -7.139 12.771 -4.408 1.00 0.00 N ATOM 0 H LYS A 48 -6.904 7.073 -6.428 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.927 8.186 -9.085 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.144 9.277 -7.303 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.754 9.244 -6.236 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.620 10.923 -7.739 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -7.086 11.008 -8.695 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.185 12.824 -7.124 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -8.351 11.630 -6.588 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.723 10.760 -4.930 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.526 11.915 -5.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.970 12.459 -3.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.664 13.683 -4.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -8.161 12.881 -4.565 1.00 0.00 H new ATOM 749 N ASP A 49 -4.101 8.310 -7.390 1.00 0.00 N ATOM 750 CA ASP A 49 -2.666 8.553 -7.561 1.00 0.00 C ATOM 751 C ASP A 49 -2.005 7.410 -8.331 1.00 0.00 C ATOM 752 O ASP A 49 -1.290 7.642 -9.301 1.00 0.00 O ATOM 753 CB ASP A 49 -1.979 8.759 -6.201 1.00 0.00 C ATOM 754 CG ASP A 49 -2.461 10.007 -5.488 1.00 0.00 C ATOM 755 OD1 ASP A 49 -3.663 10.092 -5.174 1.00 0.00 O ATOM 756 OD2 ASP A 49 -1.632 10.905 -5.241 1.00 0.00 O ATOM 0 H ASP A 49 -4.370 7.991 -6.459 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.549 9.467 -8.144 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.164 7.890 -5.569 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.901 8.823 -6.349 1.00 0.00 H new ATOM 761 N GLY A 50 -2.269 6.178 -7.908 1.00 0.00 N ATOM 762 CA GLY A 50 -1.714 5.016 -8.582 1.00 0.00 C ATOM 763 C GLY A 50 -0.381 4.558 -8.020 1.00 0.00 C ATOM 764 O GLY A 50 0.261 3.664 -8.582 1.00 0.00 O ATOM 0 H GLY A 50 -2.861 5.962 -7.106 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.427 4.194 -8.515 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.591 5.246 -9.640 1.00 0.00 H new ATOM 768 N LYS A 51 0.043 5.148 -6.915 1.00 0.00 N ATOM 769 CA LYS A 51 1.309 4.770 -6.299 1.00 0.00 C ATOM 770 C LYS A 51 1.093 3.663 -5.281 1.00 0.00 C ATOM 771 O LYS A 51 0.106 3.673 -4.540 1.00 0.00 O ATOM 772 CB LYS A 51 1.980 5.971 -5.629 1.00 0.00 C ATOM 773 CG LYS A 51 2.580 6.980 -6.597 1.00 0.00 C ATOM 774 CD LYS A 51 1.526 7.807 -7.322 1.00 0.00 C ATOM 775 CE LYS A 51 2.156 8.759 -8.330 1.00 0.00 C ATOM 776 NZ LYS A 51 2.974 8.039 -9.346 1.00 0.00 N ATOM 0 H LYS A 51 -0.465 5.886 -6.427 1.00 0.00 H new ATOM 0 HA LYS A 51 1.968 4.407 -7.088 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.246 6.479 -5.003 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.767 5.609 -4.967 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.246 7.648 -6.051 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.189 6.453 -7.331 1.00 0.00 H new ATOM 0 HD2 LYS A 51 0.830 7.142 -7.834 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.947 8.377 -6.595 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.372 9.326 -8.832 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.783 9.479 -7.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.172 8.674 -10.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.871 7.733 -8.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.451 7.207 -9.686 1.00 0.00 H new ATOM 790 N TYR A 52 2.015 2.711 -5.236 1.00 0.00 N ATOM 791 CA TYR A 52 1.916 1.603 -4.305 1.00 0.00 C ATOM 792 C TYR A 52 3.301 1.083 -3.963 1.00 0.00 C ATOM 793 O TYR A 52 4.292 1.456 -4.594 1.00 0.00 O ATOM 794 CB TYR A 52 1.073 0.469 -4.890 1.00 0.00 C ATOM 795 CG TYR A 52 1.683 -0.191 -6.102 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.815 0.494 -7.302 1.00 0.00 C ATOM 797 CD2 TYR A 52 2.128 -1.501 -6.044 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.372 -0.110 -8.407 1.00 0.00 C ATOM 799 CE2 TYR A 52 2.689 -2.116 -7.147 1.00 0.00 C ATOM 800 CZ TYR A 52 2.809 -1.415 -8.326 1.00 0.00 C ATOM 801 OH TYR A 52 3.363 -2.019 -9.431 1.00 0.00 O ATOM 0 H TYR A 52 2.840 2.687 -5.836 1.00 0.00 H new ATOM 0 HA TYR A 52 1.430 1.966 -3.399 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.915 -0.286 -4.120 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.092 0.861 -5.158 1.00 0.00 H new ATOM 0 HD1 TYR A 52 1.475 1.517 -7.370 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.035 -2.052 -5.120 1.00 0.00 H new ATOM 0 HE1 TYR A 52 2.466 0.437 -9.334 1.00 0.00 H new ATOM 0 HE2 TYR A 52 3.031 -3.139 -7.085 1.00 0.00 H new ATOM 0 HH TYR A 52 3.620 -2.938 -9.207 1.00 0.00 H new ATOM 811 N GLY A 53 3.354 0.213 -2.980 1.00 0.00 N ATOM 812 CA GLY A 53 4.599 -0.380 -2.558 1.00 0.00 C ATOM 813 C GLY A 53 4.331 -1.509 -1.602 1.00 0.00 C ATOM 814 O GLY A 53 3.330 -1.486 -0.881 1.00 0.00 O ATOM 0 H GLY A 53 2.539 -0.101 -2.454 1.00 0.00 H new ATOM 0 HA2 GLY A 53 5.148 -0.748 -3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.226 0.372 -2.079 1.00 0.00 H new ATOM 818 N PHE A 54 5.185 -2.511 -1.601 1.00 0.00 N ATOM 819 CA PHE A 54 4.964 -3.648 -0.729 1.00 0.00 C ATOM 820 C PHE A 54 5.614 -3.455 0.626 1.00 0.00 C ATOM 821 O PHE A 54 6.735 -2.976 0.723 1.00 0.00 O ATOM 822 CB PHE A 54 5.447 -4.944 -1.376 1.00 0.00 C ATOM 823 CG PHE A 54 4.765 -5.246 -2.681 1.00 0.00 C ATOM 824 CD1 PHE A 54 5.176 -4.635 -3.857 1.00 0.00 C ATOM 825 CD2 PHE A 54 3.694 -6.125 -2.730 1.00 0.00 C ATOM 826 CE1 PHE A 54 4.536 -4.898 -5.053 1.00 0.00 C ATOM 827 CE2 PHE A 54 3.052 -6.393 -3.926 1.00 0.00 C ATOM 828 CZ PHE A 54 3.474 -5.779 -5.087 1.00 0.00 C ATOM 0 H PHE A 54 6.022 -2.564 -2.181 1.00 0.00 H new ATOM 0 HA PHE A 54 3.888 -3.723 -0.572 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.522 -4.880 -1.542 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.279 -5.771 -0.686 1.00 0.00 H new ATOM 0 HD1 PHE A 54 6.007 -3.945 -3.837 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.357 -6.606 -1.824 1.00 0.00 H new ATOM 0 HE1 PHE A 54 4.866 -4.415 -5.960 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.221 -7.082 -3.951 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.974 -5.987 -6.021 1.00 0.00 H new ATOM 838 N CYS A 55 4.892 -3.833 1.674 1.00 0.00 N ATOM 839 CA CYS A 55 5.400 -3.700 3.032 1.00 0.00 C ATOM 840 C CYS A 55 6.592 -4.637 3.241 1.00 0.00 C ATOM 841 O CYS A 55 7.689 -4.174 3.554 1.00 0.00 O ATOM 842 CB CYS A 55 4.284 -3.958 4.049 1.00 0.00 C ATOM 843 SG CYS A 55 2.742 -3.070 3.641 1.00 0.00 S ATOM 0 H CYS A 55 3.956 -4.233 1.609 1.00 0.00 H new ATOM 0 HA CYS A 55 5.750 -2.679 3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.081 -5.028 4.096 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.623 -3.654 5.039 1.00 0.00 H new