USER MOD reduce.3.24.130724 H: found=0, std=0, add=625, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 625 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 19 TYR OH : rot -150:sc= -0.435! USER MOD Set 1.2: A 45 SER OG : rot 180:sc= 1.02 USER MOD Single : A 10 LYS NZ :NH3+ 166:sc= -0.0476 (180deg=-0.272) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 163:sc= -1.09! (180deg=-1.49!) USER MOD Single : A 16 MET CE :methyl 137:sc= -0.245 (180deg=-0.922) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 170:sc= 0.012 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.153 F(o=-0.97,f=-0.15) USER MOD Single : A 25 THR OG1 : rot 87:sc= 1.24 USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 166:sc= -0.0425 (180deg=-0.256) USER MOD Single : A 32 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.111) USER MOD Single : A 33 LYS NZ :NH3+ -166:sc= -0.0427 (180deg=-0.373) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 75:sc= 1.27 USER MOD Single : A 40 ASN : amide:sc= 0.355 K(o=0.35,f=-3.1!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -166:sc= 1.23 (180deg=1.1) USER MOD Single : A 47 LYS NZ :NH3+ -153:sc= 1.24 (180deg=0.931) USER MOD Single : A 49 SER OG : rot 170:sc= -0.0322 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 3:sc= 1.22 USER MOD Single : A 55 MET CE :methyl 180:sc= -2.05 (180deg=-2.05) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -160:sc= -0.0923 (180deg=-0.575) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 168:sc= -0.0146 (180deg=-0.169) USER MOD Single : A 66 MET CE :methyl 171:sc= -1.45 (180deg=-1.57) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ 167:sc= 1.09 (180deg=0.618) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 THR OG1 : rot -36:sc= 0.0469 USER MOD Single : A 81 TYR OH : rot 180:sc= -0.0856 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 2.064 19.450 5.159 1.00 41.34 N ATOM 105 CA PRO A 9 1.342 19.571 3.891 1.00 64.51 C ATOM 106 C PRO A 9 0.730 18.243 3.466 1.00 31.12 C ATOM 107 O PRO A 9 1.266 17.177 3.768 1.00 54.33 O ATOM 108 CB PRO A 9 2.423 20.009 2.889 1.00 31.11 C ATOM 109 CG PRO A 9 3.720 19.663 3.539 1.00 45.12 C ATOM 110 CD PRO A 9 3.488 19.789 5.015 1.00 32.11 C ATOM 0 HA PRO A 9 0.510 20.272 3.959 1.00 64.51 H new ATOM 0 HB2 PRO A 9 2.310 19.492 1.936 1.00 31.11 H new ATOM 0 HB3 PRO A 9 2.359 21.077 2.682 1.00 31.11 H new ATOM 0 HG2 PRO A 9 4.030 18.651 3.278 1.00 45.12 H new ATOM 0 HG3 PRO A 9 4.513 20.334 3.210 1.00 45.12 H new ATOM 0 HD2 PRO A 9 4.124 19.109 5.582 1.00 32.11 H new ATOM 0 HD3 PRO A 9 3.701 20.797 5.372 1.00 32.11 H new ATOM 118 N LYS A 10 -0.366 18.310 2.735 1.00 23.11 N ATOM 119 CA LYS A 10 -1.084 17.114 2.308 1.00 72.43 C ATOM 120 C LYS A 10 -0.455 16.505 1.057 1.00 11.33 C ATOM 121 O LYS A 10 -1.103 15.761 0.320 1.00 12.02 O ATOM 122 CB LYS A 10 -2.567 17.425 2.054 1.00 41.44 C ATOM 123 CG LYS A 10 -3.377 17.780 3.305 1.00 63.34 C ATOM 124 CD LYS A 10 -3.040 19.167 3.851 1.00 34.43 C ATOM 125 CE LYS A 10 -3.428 20.276 2.878 1.00 43.10 C ATOM 126 NZ LYS A 10 -4.872 20.251 2.544 1.00 75.23 N ATOM 0 H LYS A 10 -0.785 19.185 2.420 1.00 23.11 H new ATOM 0 HA LYS A 10 -1.013 16.386 3.116 1.00 72.43 H new ATOM 0 HB2 LYS A 10 -2.633 18.254 1.349 1.00 41.44 H new ATOM 0 HB3 LYS A 10 -3.027 16.561 1.575 1.00 41.44 H new ATOM 0 HG2 LYS A 10 -4.440 17.735 3.069 1.00 63.34 H new ATOM 0 HG3 LYS A 10 -3.190 17.034 4.078 1.00 63.34 H new ATOM 0 HD2 LYS A 10 -3.557 19.319 4.798 1.00 34.43 H new ATOM 0 HD3 LYS A 10 -1.972 19.225 4.059 1.00 34.43 H new ATOM 0 HE2 LYS A 10 -3.175 21.243 3.313 1.00 43.10 H new ATOM 0 HE3 LYS A 10 -2.844 20.175 1.963 1.00 43.10 H new ATOM 0 HZ1 LYS A 10 -5.137 21.144 2.081 1.00 75.23 H new ATOM 0 HZ2 LYS A 10 -5.066 19.457 1.902 1.00 75.23 H new ATOM 0 HZ3 LYS A 10 -5.428 20.135 3.415 1.00 75.23 H new ATOM 140 N LYS A 11 0.809 16.820 0.829 1.00 2.13 N ATOM 141 CA LYS A 11 1.539 16.281 -0.299 1.00 63.32 C ATOM 142 C LYS A 11 1.711 14.776 -0.120 1.00 73.02 C ATOM 143 O LYS A 11 2.155 14.322 0.940 1.00 70.43 O ATOM 144 CB LYS A 11 2.920 16.941 -0.402 1.00 23.50 C ATOM 145 CG LYS A 11 3.753 16.451 -1.582 1.00 15.25 C ATOM 146 CD LYS A 11 5.245 16.506 -1.277 1.00 71.40 C ATOM 147 CE LYS A 11 5.712 17.916 -0.956 1.00 64.41 C ATOM 148 NZ LYS A 11 7.132 17.935 -0.547 1.00 34.55 N ATOM 0 H LYS A 11 1.352 17.452 1.417 1.00 2.13 H new ATOM 0 HA LYS A 11 0.979 16.484 -1.212 1.00 63.32 H new ATOM 0 HB2 LYS A 11 2.791 18.020 -0.484 1.00 23.50 H new ATOM 0 HB3 LYS A 11 3.470 16.755 0.520 1.00 23.50 H new ATOM 0 HG2 LYS A 11 3.469 15.428 -1.829 1.00 15.25 H new ATOM 0 HG3 LYS A 11 3.538 17.062 -2.459 1.00 15.25 H new ATOM 0 HD2 LYS A 11 5.467 15.851 -0.435 1.00 71.40 H new ATOM 0 HD3 LYS A 11 5.804 16.126 -2.132 1.00 71.40 H new ATOM 0 HE2 LYS A 11 5.575 18.554 -1.829 1.00 64.41 H new ATOM 0 HE3 LYS A 11 5.097 18.332 -0.158 1.00 64.41 H new ATOM 0 HZ1 LYS A 11 7.419 18.912 -0.335 1.00 34.55 H new ATOM 0 HZ2 LYS A 11 7.257 17.346 0.301 1.00 34.55 H new ATOM 0 HZ3 LYS A 11 7.721 17.561 -1.319 1.00 34.55 H new ATOM 162 N PRO A 12 1.341 13.983 -1.131 1.00 3.11 N ATOM 163 CA PRO A 12 1.494 12.531 -1.078 1.00 1.21 C ATOM 164 C PRO A 12 2.961 12.141 -1.007 1.00 72.25 C ATOM 165 O PRO A 12 3.785 12.643 -1.776 1.00 70.45 O ATOM 166 CB PRO A 12 0.875 12.049 -2.397 1.00 32.41 C ATOM 167 CG PRO A 12 0.914 13.237 -3.293 1.00 12.51 C ATOM 168 CD PRO A 12 0.740 14.430 -2.400 1.00 51.25 C ATOM 0 HA PRO A 12 1.021 12.093 -0.199 1.00 1.21 H new ATOM 0 HB2 PRO A 12 1.440 11.217 -2.818 1.00 32.41 H new ATOM 0 HB3 PRO A 12 -0.146 11.698 -2.250 1.00 32.41 H new ATOM 0 HG2 PRO A 12 1.859 13.288 -3.833 1.00 12.51 H new ATOM 0 HG3 PRO A 12 0.122 13.189 -4.040 1.00 12.51 H new ATOM 0 HD2 PRO A 12 1.245 15.310 -2.798 1.00 51.25 H new ATOM 0 HD3 PRO A 12 -0.311 14.694 -2.278 1.00 51.25 H new ATOM 176 N ARG A 13 3.290 11.260 -0.087 1.00 52.22 N ATOM 177 CA ARG A 13 4.664 10.821 0.079 1.00 32.15 C ATOM 178 C ARG A 13 4.977 9.622 -0.803 1.00 14.11 C ATOM 179 O ARG A 13 5.824 8.794 -0.469 1.00 61.20 O ATOM 180 CB ARG A 13 4.964 10.510 1.544 1.00 13.11 C ATOM 181 CG ARG A 13 5.069 11.748 2.428 1.00 55.11 C ATOM 182 CD ARG A 13 6.072 12.754 1.868 1.00 72.41 C ATOM 183 NE ARG A 13 7.347 12.120 1.511 1.00 74.22 N ATOM 184 CZ ARG A 13 8.367 12.744 0.914 1.00 62.34 C ATOM 185 NH1 ARG A 13 8.324 14.053 0.695 1.00 23.00 N ATOM 186 NH2 ARG A 13 9.442 12.059 0.561 1.00 0.44 N ATOM 0 H ARG A 13 2.627 10.832 0.559 1.00 52.22 H new ATOM 0 HA ARG A 13 5.310 11.640 -0.236 1.00 32.15 H new ATOM 0 HB2 ARG A 13 4.181 9.861 1.936 1.00 13.11 H new ATOM 0 HB3 ARG A 13 5.899 9.953 1.603 1.00 13.11 H new ATOM 0 HG2 ARG A 13 4.090 12.219 2.514 1.00 55.11 H new ATOM 0 HG3 ARG A 13 5.370 11.454 3.433 1.00 55.11 H new ATOM 0 HD2 ARG A 13 5.648 13.236 0.987 1.00 72.41 H new ATOM 0 HD3 ARG A 13 6.250 13.537 2.605 1.00 72.41 H new ATOM 0 HE ARG A 13 7.463 11.132 1.735 1.00 74.22 H new ATOM 0 HH11 ARG A 13 7.507 14.592 0.983 1.00 23.00 H new ATOM 0 HH12 ARG A 13 9.108 14.520 0.239 1.00 23.00 H new ATOM 0 HH21 ARG A 13 9.491 11.057 0.745 1.00 0.44 H new ATOM 0 HH22 ARG A 13 10.222 12.533 0.105 1.00 0.44 H new ATOM 200 N GLY A 14 4.315 9.554 -1.941 1.00 13.21 N ATOM 201 CA GLY A 14 4.568 8.490 -2.869 1.00 23.04 C ATOM 202 C GLY A 14 3.438 7.488 -2.923 1.00 32.35 C ATOM 203 O GLY A 14 2.307 7.786 -2.525 1.00 33.54 O ATOM 0 H GLY A 14 3.604 10.222 -2.237 1.00 13.21 H new ATOM 0 HA2 GLY A 14 4.726 8.909 -3.863 1.00 23.04 H new ATOM 0 HA3 GLY A 14 5.489 7.979 -2.589 1.00 23.04 H new ATOM 207 N LYS A 15 3.750 6.311 -3.412 1.00 53.30 N ATOM 208 CA LYS A 15 2.782 5.232 -3.555 1.00 11.52 C ATOM 209 C LYS A 15 2.974 4.232 -2.417 1.00 51.45 C ATOM 210 O LYS A 15 3.539 4.588 -1.377 1.00 30.45 O ATOM 211 CB LYS A 15 2.997 4.559 -4.900 1.00 50.15 C ATOM 212 CG LYS A 15 4.367 3.930 -5.047 1.00 12.35 C ATOM 213 CD LYS A 15 4.631 3.525 -6.472 1.00 42.12 C ATOM 214 CE LYS A 15 5.560 2.346 -6.533 1.00 25.04 C ATOM 215 NZ LYS A 15 4.961 1.163 -5.876 1.00 4.42 N ATOM 0 H LYS A 15 4.689 6.066 -3.726 1.00 53.30 H new ATOM 0 HA LYS A 15 1.765 5.622 -3.509 1.00 11.52 H new ATOM 0 HB2 LYS A 15 2.236 3.791 -5.039 1.00 50.15 H new ATOM 0 HB3 LYS A 15 2.856 5.294 -5.692 1.00 50.15 H new ATOM 0 HG2 LYS A 15 5.131 4.635 -4.719 1.00 12.35 H new ATOM 0 HG3 LYS A 15 4.440 3.057 -4.399 1.00 12.35 H new ATOM 0 HD2 LYS A 15 3.690 3.277 -6.964 1.00 42.12 H new ATOM 0 HD3 LYS A 15 5.065 4.363 -7.018 1.00 42.12 H new ATOM 0 HE2 LYS A 15 5.788 2.112 -7.573 1.00 25.04 H new ATOM 0 HE3 LYS A 15 6.503 2.597 -6.048 1.00 25.04 H new ATOM 0 HZ1 LYS A 15 5.471 0.306 -6.172 1.00 4.42 H new ATOM 0 HZ2 LYS A 15 5.030 1.267 -4.844 1.00 4.42 H new ATOM 0 HZ3 LYS A 15 3.961 1.083 -6.150 1.00 4.42 H new ATOM 229 N MET A 16 2.529 2.974 -2.588 1.00 11.31 N ATOM 230 CA MET A 16 2.679 1.949 -1.570 1.00 33.32 C ATOM 231 C MET A 16 3.756 0.952 -1.990 1.00 21.43 C ATOM 232 O MET A 16 4.006 0.765 -3.183 1.00 12.24 O ATOM 233 CB MET A 16 1.344 1.213 -1.380 1.00 44.13 C ATOM 234 CG MET A 16 0.171 2.128 -1.044 1.00 4.31 C ATOM 235 SD MET A 16 -1.427 1.275 -1.090 1.00 51.13 S ATOM 236 CE MET A 16 -1.194 0.035 0.179 1.00 41.23 C ATOM 0 H MET A 16 2.060 2.653 -3.435 1.00 11.31 H new ATOM 0 HA MET A 16 2.973 2.419 -0.631 1.00 33.32 H new ATOM 0 HB2 MET A 16 1.112 0.662 -2.292 1.00 44.13 H new ATOM 0 HB3 MET A 16 1.457 0.478 -0.584 1.00 44.13 H new ATOM 0 HG2 MET A 16 0.321 2.553 -0.052 1.00 4.31 H new ATOM 0 HG3 MET A 16 0.153 2.960 -1.748 1.00 4.31 H new ATOM 0 HE1 MET A 16 -2.092 -0.031 0.793 1.00 41.23 H new ATOM 0 HE2 MET A 16 -1.002 -0.931 -0.287 1.00 41.23 H new ATOM 0 HE3 MET A 16 -0.346 0.311 0.806 1.00 41.23 H new ATOM 246 N SER A 17 4.409 0.336 -1.015 1.00 1.24 N ATOM 247 CA SER A 17 5.433 -0.661 -1.293 1.00 30.32 C ATOM 248 C SER A 17 4.803 -1.948 -1.825 1.00 64.11 C ATOM 249 O SER A 17 3.667 -2.284 -1.471 1.00 64.52 O ATOM 250 CB SER A 17 6.246 -0.951 -0.023 1.00 15.13 C ATOM 251 OG SER A 17 7.308 -1.858 -0.286 1.00 11.52 O ATOM 0 H SER A 17 4.248 0.509 -0.023 1.00 1.24 H new ATOM 0 HA SER A 17 6.102 -0.266 -2.058 1.00 30.32 H new ATOM 0 HB2 SER A 17 6.650 -0.019 0.373 1.00 15.13 H new ATOM 0 HB3 SER A 17 5.592 -1.366 0.743 1.00 15.13 H new ATOM 0 HG SER A 17 7.809 -2.023 0.540 1.00 11.52 H new ATOM 257 N SER A 18 5.540 -2.665 -2.684 1.00 14.01 N ATOM 258 CA SER A 18 5.097 -3.924 -3.278 1.00 41.24 C ATOM 259 C SER A 18 4.642 -4.939 -2.230 1.00 75.23 C ATOM 260 O SER A 18 3.773 -5.767 -2.504 1.00 71.34 O ATOM 261 CB SER A 18 6.220 -4.506 -4.137 1.00 62.14 C ATOM 262 OG SER A 18 7.477 -4.385 -3.479 1.00 13.43 O ATOM 0 H SER A 18 6.471 -2.380 -2.987 1.00 14.01 H new ATOM 0 HA SER A 18 4.229 -3.709 -3.901 1.00 41.24 H new ATOM 0 HB2 SER A 18 6.015 -5.555 -4.348 1.00 62.14 H new ATOM 0 HB3 SER A 18 6.255 -3.989 -5.096 1.00 62.14 H new ATOM 0 HG SER A 18 8.152 -4.902 -3.966 1.00 13.43 H new ATOM 268 N TYR A 19 5.236 -4.878 -1.038 1.00 0.42 N ATOM 269 CA TYR A 19 4.859 -5.767 0.057 1.00 54.45 C ATOM 270 C TYR A 19 3.365 -5.669 0.340 1.00 15.02 C ATOM 271 O TYR A 19 2.697 -6.680 0.546 1.00 33.41 O ATOM 272 CB TYR A 19 5.663 -5.425 1.316 1.00 44.43 C ATOM 273 CG TYR A 19 5.288 -6.240 2.533 1.00 33.34 C ATOM 274 CD1 TYR A 19 5.700 -7.559 2.666 1.00 13.45 C ATOM 275 CD2 TYR A 19 4.527 -5.685 3.553 1.00 72.43 C ATOM 276 CE1 TYR A 19 5.365 -8.300 3.782 1.00 14.33 C ATOM 277 CE2 TYR A 19 4.186 -6.419 4.669 1.00 42.20 C ATOM 278 CZ TYR A 19 4.606 -7.724 4.779 1.00 62.50 C ATOM 279 OH TYR A 19 4.273 -8.457 5.898 1.00 44.04 O ATOM 0 H TYR A 19 5.981 -4.221 -0.808 1.00 0.42 H new ATOM 0 HA TYR A 19 5.085 -6.792 -0.237 1.00 54.45 H new ATOM 0 HB2 TYR A 19 6.723 -5.571 1.107 1.00 44.43 H new ATOM 0 HB3 TYR A 19 5.526 -4.368 1.545 1.00 44.43 H new ATOM 0 HD1 TYR A 19 6.292 -8.013 1.885 1.00 13.45 H new ATOM 0 HD2 TYR A 19 4.196 -4.660 3.471 1.00 72.43 H new ATOM 0 HE1 TYR A 19 5.695 -9.324 3.873 1.00 14.33 H new ATOM 0 HE2 TYR A 19 3.592 -5.972 5.453 1.00 42.20 H new ATOM 0 HH TYR A 19 3.416 -8.141 6.253 1.00 44.04 H new ATOM 289 N ALA A 20 2.847 -4.446 0.328 1.00 42.44 N ATOM 290 CA ALA A 20 1.432 -4.209 0.563 1.00 31.05 C ATOM 291 C ALA A 20 0.591 -4.942 -0.474 1.00 11.45 C ATOM 292 O ALA A 20 -0.381 -5.617 -0.138 1.00 52.34 O ATOM 293 CB ALA A 20 1.131 -2.720 0.536 1.00 12.14 C ATOM 0 H ALA A 20 3.391 -3.601 0.157 1.00 42.44 H new ATOM 0 HA ALA A 20 1.176 -4.594 1.550 1.00 31.05 H new ATOM 0 HB1 ALA A 20 0.067 -2.561 0.714 1.00 12.14 H new ATOM 0 HB2 ALA A 20 1.708 -2.218 1.313 1.00 12.14 H new ATOM 0 HB3 ALA A 20 1.401 -2.312 -0.438 1.00 12.14 H new ATOM 299 N PHE A 21 0.984 -4.814 -1.737 1.00 2.11 N ATOM 300 CA PHE A 21 0.296 -5.484 -2.836 1.00 2.41 C ATOM 301 C PHE A 21 0.352 -7.001 -2.696 1.00 31.41 C ATOM 302 O PHE A 21 -0.521 -7.715 -3.191 1.00 62.14 O ATOM 303 CB PHE A 21 0.876 -5.047 -4.179 1.00 63.31 C ATOM 304 CG PHE A 21 0.598 -3.609 -4.493 1.00 72.45 C ATOM 305 CD1 PHE A 21 1.462 -2.612 -4.075 1.00 45.24 C ATOM 306 CD2 PHE A 21 -0.538 -3.253 -5.198 1.00 34.03 C ATOM 307 CE1 PHE A 21 1.198 -1.289 -4.353 1.00 42.44 C ATOM 308 CE2 PHE A 21 -0.806 -1.933 -5.480 1.00 72.23 C ATOM 309 CZ PHE A 21 0.062 -0.949 -5.057 1.00 43.14 C ATOM 0 H PHE A 21 1.782 -4.248 -2.027 1.00 2.11 H new ATOM 0 HA PHE A 21 -0.753 -5.189 -2.795 1.00 2.41 H new ATOM 0 HB2 PHE A 21 1.954 -5.211 -4.174 1.00 63.31 H new ATOM 0 HB3 PHE A 21 0.462 -5.673 -4.969 1.00 63.31 H new ATOM 0 HD1 PHE A 21 2.353 -2.874 -3.525 1.00 45.24 H new ATOM 0 HD2 PHE A 21 -1.222 -4.020 -5.531 1.00 34.03 H new ATOM 0 HE1 PHE A 21 1.879 -0.520 -4.020 1.00 42.44 H new ATOM 0 HE2 PHE A 21 -1.696 -1.668 -6.032 1.00 72.23 H new ATOM 0 HZ PHE A 21 -0.148 0.087 -5.277 1.00 43.14 H new ATOM 319 N PHE A 22 1.367 -7.495 -2.024 1.00 60.22 N ATOM 320 CA PHE A 22 1.470 -8.914 -1.792 1.00 32.02 C ATOM 321 C PHE A 22 0.501 -9.344 -0.697 1.00 31.02 C ATOM 322 O PHE A 22 -0.187 -10.349 -0.829 1.00 43.41 O ATOM 323 CB PHE A 22 2.896 -9.317 -1.429 1.00 1.30 C ATOM 324 CG PHE A 22 3.021 -10.769 -1.081 1.00 45.24 C ATOM 325 CD1 PHE A 22 2.749 -11.746 -2.023 1.00 25.41 C ATOM 326 CD2 PHE A 22 3.397 -11.158 0.190 1.00 24.31 C ATOM 327 CE1 PHE A 22 2.852 -13.082 -1.703 1.00 3.24 C ATOM 328 CE2 PHE A 22 3.502 -12.491 0.514 1.00 54.33 C ATOM 329 CZ PHE A 22 3.229 -13.454 -0.432 1.00 73.13 C ATOM 0 H PHE A 22 2.127 -6.939 -1.632 1.00 60.22 H new ATOM 0 HA PHE A 22 1.205 -9.424 -2.718 1.00 32.02 H new ATOM 0 HB2 PHE A 22 3.556 -9.091 -2.266 1.00 1.30 H new ATOM 0 HB3 PHE A 22 3.234 -8.716 -0.585 1.00 1.30 H new ATOM 0 HD1 PHE A 22 2.453 -11.458 -3.021 1.00 25.41 H new ATOM 0 HD2 PHE A 22 3.611 -10.408 0.937 1.00 24.31 H new ATOM 0 HE1 PHE A 22 2.638 -13.835 -2.447 1.00 3.24 H new ATOM 0 HE2 PHE A 22 3.799 -12.782 1.511 1.00 54.33 H new ATOM 0 HZ PHE A 22 3.311 -14.500 -0.177 1.00 73.13 H new ATOM 339 N VAL A 23 0.423 -8.551 0.365 1.00 3.02 N ATOM 340 CA VAL A 23 -0.458 -8.855 1.496 1.00 4.54 C ATOM 341 C VAL A 23 -1.938 -8.770 1.082 1.00 44.15 C ATOM 342 O VAL A 23 -2.820 -9.274 1.773 1.00 15.41 O ATOM 343 CB VAL A 23 -0.185 -7.913 2.705 1.00 41.31 C ATOM 344 CG1 VAL A 23 -1.023 -8.310 3.915 1.00 44.43 C ATOM 345 CG2 VAL A 23 1.290 -7.925 3.064 1.00 23.20 C ATOM 0 H VAL A 23 0.959 -7.690 0.471 1.00 3.02 H new ATOM 0 HA VAL A 23 -0.240 -9.877 1.807 1.00 4.54 H new ATOM 0 HB VAL A 23 -0.470 -6.903 2.412 1.00 41.31 H new ATOM 0 HG11 VAL A 23 -0.810 -7.634 4.743 1.00 44.43 H new ATOM 0 HG12 VAL A 23 -2.081 -8.250 3.660 1.00 44.43 H new ATOM 0 HG13 VAL A 23 -0.778 -9.331 4.208 1.00 44.43 H new ATOM 0 HG21 VAL A 23 1.464 -7.261 3.911 1.00 23.20 H new ATOM 0 HG22 VAL A 23 1.592 -8.938 3.329 1.00 23.20 H new ATOM 0 HG23 VAL A 23 1.875 -7.584 2.210 1.00 23.20 H new ATOM 355 N GLN A 24 -2.197 -8.192 -0.077 1.00 3.24 N ATOM 356 CA GLN A 24 -3.566 -8.089 -0.535 1.00 74.24 C ATOM 357 C GLN A 24 -3.874 -9.250 -1.477 1.00 43.31 C ATOM 358 O GLN A 24 -4.905 -9.908 -1.345 1.00 13.31 O ATOM 359 CB GLN A 24 -3.858 -6.723 -1.202 1.00 11.31 C ATOM 360 CG GLN A 24 -3.160 -6.499 -2.531 1.00 54.31 C ATOM 361 CD GLN A 24 -3.475 -5.151 -3.159 1.00 11.53 C ATOM 362 OE1 GLN A 24 -3.693 -4.143 -2.338 1.00 61.25 O flip ATOM 363 NE2 GLN A 24 -3.502 -5.019 -4.380 1.00 40.54 N flip ATOM 0 H GLN A 24 -1.496 -7.796 -0.703 1.00 3.24 H new ATOM 0 HA GLN A 24 -4.224 -8.149 0.332 1.00 74.24 H new ATOM 0 HB2 GLN A 24 -4.934 -6.631 -1.353 1.00 11.31 H new ATOM 0 HB3 GLN A 24 -3.564 -5.929 -0.515 1.00 11.31 H new ATOM 0 HG2 GLN A 24 -2.083 -6.581 -2.385 1.00 54.31 H new ATOM 0 HG3 GLN A 24 -3.449 -7.290 -3.223 1.00 54.31 H new ATOM 0 HE21 GLN A 24 -3.328 -5.823 -4.984 1.00 40.54 H new ATOM 0 HE22 GLN A 24 -3.698 -4.106 -4.790 1.00 40.54 H new ATOM 372 N THR A 25 -2.943 -9.517 -2.401 1.00 14.20 N ATOM 373 CA THR A 25 -3.078 -10.595 -3.376 1.00 75.02 C ATOM 374 C THR A 25 -2.955 -11.965 -2.687 1.00 31.23 C ATOM 375 O THR A 25 -3.320 -12.991 -3.246 1.00 75.35 O ATOM 376 CB THR A 25 -1.991 -10.480 -4.468 1.00 62.01 C ATOM 377 OG1 THR A 25 -1.956 -9.140 -4.986 1.00 2.11 O ATOM 378 CG2 THR A 25 -2.253 -11.452 -5.614 1.00 61.44 C ATOM 0 H THR A 25 -2.075 -8.988 -2.490 1.00 14.20 H new ATOM 0 HA THR A 25 -4.062 -10.508 -3.836 1.00 75.02 H new ATOM 0 HB THR A 25 -1.033 -10.729 -4.012 1.00 62.01 H new ATOM 0 HG1 THR A 25 -1.369 -8.589 -4.428 1.00 2.11 H new ATOM 0 HG21 THR A 25 -1.471 -11.347 -6.366 1.00 61.44 H new ATOM 0 HG22 THR A 25 -2.254 -12.473 -5.232 1.00 61.44 H new ATOM 0 HG23 THR A 25 -3.221 -11.232 -6.064 1.00 61.44 H new ATOM 386 N CYS A 26 -2.499 -11.955 -1.455 1.00 44.01 N ATOM 387 CA CYS A 26 -2.306 -13.180 -0.699 1.00 31.23 C ATOM 388 C CYS A 26 -3.511 -13.415 0.187 1.00 0.11 C ATOM 389 O CYS A 26 -3.971 -14.550 0.364 1.00 34.24 O ATOM 390 CB CYS A 26 -1.019 -13.070 0.136 1.00 51.02 C ATOM 391 SG CYS A 26 -0.820 -14.324 1.440 1.00 71.03 S ATOM 0 H CYS A 26 -2.252 -11.105 -0.948 1.00 44.01 H new ATOM 0 HA CYS A 26 -2.203 -14.027 -1.377 1.00 31.23 H new ATOM 0 HB2 CYS A 26 -0.164 -13.132 -0.537 1.00 51.02 H new ATOM 0 HB3 CYS A 26 -0.990 -12.083 0.598 1.00 51.02 H new ATOM 396 N ARG A 27 -4.032 -12.326 0.728 1.00 52.22 N ATOM 397 CA ARG A 27 -5.197 -12.368 1.576 1.00 64.32 C ATOM 398 C ARG A 27 -6.425 -12.776 0.772 1.00 71.41 C ATOM 399 O ARG A 27 -7.257 -13.553 1.246 1.00 60.31 O ATOM 400 CB ARG A 27 -5.419 -10.996 2.215 1.00 2.55 C ATOM 401 CG ARG A 27 -6.520 -10.955 3.258 1.00 14.13 C ATOM 402 CD ARG A 27 -6.728 -9.540 3.770 1.00 73.24 C ATOM 403 NE ARG A 27 -7.736 -9.476 4.831 1.00 51.42 N ATOM 404 CZ ARG A 27 -8.684 -8.534 4.920 1.00 41.22 C ATOM 405 NH1 ARG A 27 -8.775 -7.576 4.002 1.00 14.13 N ATOM 406 NH2 ARG A 27 -9.541 -8.559 5.930 1.00 34.12 N ATOM 0 H ARG A 27 -3.653 -11.389 0.587 1.00 52.22 H new ATOM 0 HA ARG A 27 -5.036 -13.107 2.360 1.00 64.32 H new ATOM 0 HB2 ARG A 27 -4.487 -10.670 2.677 1.00 2.55 H new ATOM 0 HB3 ARG A 27 -5.654 -10.278 1.429 1.00 2.55 H new ATOM 0 HG2 ARG A 27 -7.448 -11.331 2.828 1.00 14.13 H new ATOM 0 HG3 ARG A 27 -6.264 -11.613 4.089 1.00 14.13 H new ATOM 0 HD2 ARG A 27 -5.782 -9.149 4.146 1.00 73.24 H new ATOM 0 HD3 ARG A 27 -7.032 -8.898 2.943 1.00 73.24 H new ATOM 0 HE ARG A 27 -7.714 -10.198 5.551 1.00 51.42 H new ATOM 0 HH11 ARG A 27 -8.119 -7.554 3.221 1.00 14.13 H new ATOM 0 HH12 ARG A 27 -9.501 -6.863 4.079 1.00 14.13 H new ATOM 0 HH21 ARG A 27 -9.477 -9.293 6.635 1.00 34.12 H new ATOM 0 HH22 ARG A 27 -10.265 -7.844 6.002 1.00 34.12 H new ATOM 420 N GLU A 28 -6.521 -12.269 -0.458 1.00 22.22 N ATOM 421 CA GLU A 28 -7.673 -12.545 -1.298 1.00 61.12 C ATOM 422 C GLU A 28 -7.736 -14.004 -1.747 1.00 3.31 C ATOM 423 O GLU A 28 -8.756 -14.650 -1.552 1.00 15.31 O ATOM 424 CB GLU A 28 -7.757 -11.583 -2.495 1.00 51.11 C ATOM 425 CG GLU A 28 -6.570 -11.621 -3.435 1.00 41.11 C ATOM 426 CD GLU A 28 -6.709 -10.628 -4.563 1.00 63.44 C ATOM 427 OE1 GLU A 28 -6.279 -9.474 -4.398 1.00 15.41 O ATOM 428 OE2 GLU A 28 -7.257 -10.995 -5.624 1.00 32.12 O ATOM 0 H GLU A 28 -5.816 -11.669 -0.887 1.00 22.22 H new ATOM 0 HA GLU A 28 -8.551 -12.370 -0.676 1.00 61.12 H new ATOM 0 HB2 GLU A 28 -8.658 -11.813 -3.063 1.00 51.11 H new ATOM 0 HB3 GLU A 28 -7.869 -10.567 -2.117 1.00 51.11 H new ATOM 0 HG2 GLU A 28 -5.658 -11.409 -2.876 1.00 41.11 H new ATOM 0 HG3 GLU A 28 -6.466 -12.625 -3.847 1.00 41.11 H new ATOM 435 N GLU A 29 -6.679 -14.523 -2.396 1.00 62.53 N ATOM 436 CA GLU A 29 -6.646 -15.927 -2.837 1.00 44.43 C ATOM 437 C GLU A 29 -7.049 -16.869 -1.699 1.00 3.41 C ATOM 438 O GLU A 29 -7.703 -17.884 -1.925 1.00 53.41 O ATOM 439 CB GLU A 29 -5.246 -16.313 -3.313 1.00 11.23 C ATOM 440 CG GLU A 29 -4.713 -15.486 -4.464 1.00 25.41 C ATOM 441 CD GLU A 29 -3.356 -15.973 -4.928 1.00 50.20 C ATOM 442 OE1 GLU A 29 -2.390 -15.896 -4.144 1.00 55.04 O ATOM 443 OE2 GLU A 29 -3.254 -16.463 -6.078 1.00 23.15 O ATOM 0 H GLU A 29 -5.839 -13.992 -2.626 1.00 62.53 H new ATOM 0 HA GLU A 29 -7.355 -16.024 -3.659 1.00 44.43 H new ATOM 0 HB2 GLU A 29 -4.556 -16.227 -2.473 1.00 11.23 H new ATOM 0 HB3 GLU A 29 -5.256 -17.361 -3.612 1.00 11.23 H new ATOM 0 HG2 GLU A 29 -5.417 -15.525 -5.296 1.00 25.41 H new ATOM 0 HG3 GLU A 29 -4.639 -14.443 -4.158 1.00 25.41 H new ATOM 450 N HIS A 30 -6.643 -16.521 -0.475 1.00 65.11 N ATOM 451 CA HIS A 30 -6.977 -17.317 0.702 1.00 21.30 C ATOM 452 C HIS A 30 -8.488 -17.286 0.948 1.00 11.43 C ATOM 453 O HIS A 30 -9.079 -18.280 1.360 1.00 72.24 O ATOM 454 CB HIS A 30 -6.218 -16.800 1.932 1.00 13.50 C ATOM 455 CG HIS A 30 -6.314 -17.696 3.134 1.00 34.24 C ATOM 456 ND1 HIS A 30 -5.505 -18.794 3.321 1.00 60.33 N ATOM 457 CD2 HIS A 30 -7.122 -17.641 4.221 1.00 71.11 C ATOM 458 CE1 HIS A 30 -5.812 -19.375 4.463 1.00 72.13 C ATOM 459 NE2 HIS A 30 -6.788 -18.695 5.029 1.00 52.44 N ATOM 0 H HIS A 30 -6.082 -15.692 -0.276 1.00 65.11 H new ATOM 0 HA HIS A 30 -6.676 -18.349 0.524 1.00 21.30 H new ATOM 0 HB2 HIS A 30 -5.168 -16.673 1.670 1.00 13.50 H new ATOM 0 HB3 HIS A 30 -6.603 -15.815 2.195 1.00 13.50 H new ATOM 0 HD2 HIS A 30 -7.887 -16.903 4.414 1.00 71.11 H new ATOM 0 HE1 HIS A 30 -5.343 -20.260 4.867 1.00 72.13 H new ATOM 0 HE2 HIS A 30 -7.224 -18.917 5.924 1.00 52.44 H new ATOM 468 N LYS A 31 -9.097 -16.132 0.687 1.00 74.20 N ATOM 469 CA LYS A 31 -10.551 -15.973 0.809 1.00 63.22 C ATOM 470 C LYS A 31 -11.259 -16.896 -0.177 1.00 15.40 C ATOM 471 O LYS A 31 -12.340 -17.408 0.100 1.00 12.34 O ATOM 472 CB LYS A 31 -10.975 -14.518 0.535 1.00 10.35 C ATOM 473 CG LYS A 31 -10.387 -13.486 1.487 1.00 25.55 C ATOM 474 CD LYS A 31 -10.878 -13.687 2.908 1.00 0.34 C ATOM 475 CE LYS A 31 -10.352 -12.602 3.837 1.00 13.34 C ATOM 476 NZ LYS A 31 -10.857 -11.254 3.470 1.00 54.31 N ATOM 0 H LYS A 31 -8.608 -15.288 0.388 1.00 74.20 H new ATOM 0 HA LYS A 31 -10.833 -16.233 1.829 1.00 63.22 H new ATOM 0 HB2 LYS A 31 -10.686 -14.257 -0.483 1.00 10.35 H new ATOM 0 HB3 LYS A 31 -12.062 -14.457 0.584 1.00 10.35 H new ATOM 0 HG2 LYS A 31 -9.299 -13.550 1.466 1.00 25.55 H new ATOM 0 HG3 LYS A 31 -10.654 -12.485 1.148 1.00 25.55 H new ATOM 0 HD2 LYS A 31 -11.968 -13.683 2.922 1.00 0.34 H new ATOM 0 HD3 LYS A 31 -10.558 -14.664 3.270 1.00 0.34 H new ATOM 0 HE2 LYS A 31 -10.644 -12.831 4.862 1.00 13.34 H new ATOM 0 HE3 LYS A 31 -9.262 -12.600 3.809 1.00 13.34 H new ATOM 0 HZ1 LYS A 31 -10.675 -10.591 4.250 1.00 54.31 H new ATOM 0 HZ2 LYS A 31 -10.370 -10.923 2.613 1.00 54.31 H new ATOM 0 HZ3 LYS A 31 -11.880 -11.304 3.290 1.00 54.31 H new ATOM 490 N LYS A 32 -10.630 -17.109 -1.333 1.00 34.53 N ATOM 491 CA LYS A 32 -11.175 -17.978 -2.373 1.00 15.13 C ATOM 492 C LYS A 32 -11.117 -19.447 -1.983 1.00 30.14 C ATOM 493 O LYS A 32 -11.716 -20.292 -2.649 1.00 71.41 O ATOM 494 CB LYS A 32 -10.429 -17.779 -3.691 1.00 53.35 C ATOM 495 CG LYS A 32 -10.583 -16.396 -4.300 1.00 4.51 C ATOM 496 CD LYS A 32 -9.797 -16.272 -5.602 1.00 14.10 C ATOM 497 CE LYS A 32 -10.288 -17.258 -6.661 1.00 1.10 C ATOM 498 NZ LYS A 32 -11.706 -17.022 -7.034 1.00 24.10 N ATOM 0 H LYS A 32 -9.733 -16.686 -1.573 1.00 34.53 H new ATOM 0 HA LYS A 32 -12.221 -17.698 -2.496 1.00 15.13 H new ATOM 0 HB2 LYS A 32 -9.369 -17.974 -3.527 1.00 53.35 H new ATOM 0 HB3 LYS A 32 -10.782 -18.519 -4.409 1.00 53.35 H new ATOM 0 HG2 LYS A 32 -11.638 -16.195 -4.489 1.00 4.51 H new ATOM 0 HG3 LYS A 32 -10.237 -15.644 -3.591 1.00 4.51 H new ATOM 0 HD2 LYS A 32 -9.886 -15.255 -5.984 1.00 14.10 H new ATOM 0 HD3 LYS A 32 -8.739 -16.447 -5.405 1.00 14.10 H new ATOM 0 HE2 LYS A 32 -9.662 -17.176 -7.550 1.00 1.10 H new ATOM 0 HE3 LYS A 32 -10.177 -18.276 -6.286 1.00 1.10 H new ATOM 0 HZ1 LYS A 32 -11.951 -17.608 -7.857 1.00 24.10 H new ATOM 0 HZ2 LYS A 32 -12.322 -17.274 -6.235 1.00 24.10 H new ATOM 0 HZ3 LYS A 32 -11.840 -16.018 -7.272 1.00 24.10 H new ATOM 512 N LYS A 33 -10.426 -19.759 -0.903 1.00 3.30 N ATOM 513 CA LYS A 33 -10.273 -21.125 -0.439 1.00 70.52 C ATOM 514 C LYS A 33 -11.023 -21.292 0.866 1.00 2.11 C ATOM 515 O LYS A 33 -11.624 -22.327 1.133 1.00 42.43 O ATOM 516 CB LYS A 33 -8.788 -21.434 -0.219 1.00 70.15 C ATOM 517 CG LYS A 33 -7.899 -21.134 -1.424 1.00 44.32 C ATOM 518 CD LYS A 33 -8.132 -22.112 -2.568 1.00 40.24 C ATOM 519 CE LYS A 33 -7.711 -23.524 -2.190 1.00 60.32 C ATOM 520 NZ LYS A 33 -6.290 -23.586 -1.753 1.00 64.22 N ATOM 0 H LYS A 33 -9.953 -19.069 -0.320 1.00 3.30 H new ATOM 0 HA LYS A 33 -10.674 -21.811 -1.185 1.00 70.52 H new ATOM 0 HB2 LYS A 33 -8.431 -20.857 0.634 1.00 70.15 H new ATOM 0 HB3 LYS A 33 -8.683 -22.487 0.042 1.00 70.15 H new ATOM 0 HG2 LYS A 33 -8.091 -20.119 -1.771 1.00 44.32 H new ATOM 0 HG3 LYS A 33 -6.853 -21.175 -1.121 1.00 44.32 H new ATOM 0 HD2 LYS A 33 -9.187 -22.107 -2.843 1.00 40.24 H new ATOM 0 HD3 LYS A 33 -7.573 -21.787 -3.445 1.00 40.24 H new ATOM 0 HE2 LYS A 33 -8.353 -23.891 -1.389 1.00 60.32 H new ATOM 0 HE3 LYS A 33 -7.857 -24.186 -3.044 1.00 60.32 H new ATOM 0 HZ1 LYS A 33 -5.976 -24.577 -1.733 1.00 64.22 H new ATOM 0 HZ2 LYS A 33 -5.698 -23.048 -2.418 1.00 64.22 H new ATOM 0 HZ3 LYS A 33 -6.201 -23.176 -0.801 1.00 64.22 H new ATOM 534 N HIS A 34 -10.967 -20.253 1.675 1.00 42.35 N ATOM 535 CA HIS A 34 -11.620 -20.223 2.964 1.00 12.42 C ATOM 536 C HIS A 34 -12.254 -18.857 3.170 1.00 13.35 C ATOM 537 O HIS A 34 -11.607 -17.932 3.668 1.00 11.52 O ATOM 538 CB HIS A 34 -10.626 -20.521 4.103 1.00 54.42 C ATOM 539 CG HIS A 34 -10.119 -21.933 4.126 1.00 1.24 C ATOM 540 ND1 HIS A 34 -10.731 -22.939 4.838 1.00 61.04 N ATOM 541 CD2 HIS A 34 -9.047 -22.503 3.525 1.00 54.42 C ATOM 542 CE1 HIS A 34 -10.061 -24.063 4.676 1.00 53.34 C ATOM 543 NE2 HIS A 34 -9.036 -23.826 3.883 1.00 74.41 N ATOM 0 H HIS A 34 -10.460 -19.397 1.451 1.00 42.35 H new ATOM 0 HA HIS A 34 -12.388 -20.996 2.983 1.00 12.42 H new ATOM 0 HB2 HIS A 34 -9.777 -19.844 4.015 1.00 54.42 H new ATOM 0 HB3 HIS A 34 -11.108 -20.305 5.056 1.00 54.42 H new ATOM 0 HD2 HIS A 34 -8.334 -22.007 2.883 1.00 54.42 H new ATOM 0 HE1 HIS A 34 -10.310 -25.016 5.118 1.00 53.34 H new ATOM 0 HE2 HIS A 34 -8.346 -24.515 3.584 1.00 74.41 H new ATOM 552 N PRO A 35 -13.517 -18.698 2.746 1.00 4.21 N ATOM 553 CA PRO A 35 -14.243 -17.426 2.859 1.00 71.54 C ATOM 554 C PRO A 35 -14.426 -16.983 4.306 1.00 50.03 C ATOM 555 O PRO A 35 -14.588 -15.791 4.586 1.00 42.02 O ATOM 556 CB PRO A 35 -15.607 -17.728 2.217 1.00 54.22 C ATOM 557 CG PRO A 35 -15.373 -18.933 1.378 1.00 22.51 C ATOM 558 CD PRO A 35 -14.337 -19.736 2.103 1.00 1.10 C ATOM 0 HA PRO A 35 -13.701 -16.611 2.379 1.00 71.54 H new ATOM 0 HB2 PRO A 35 -16.368 -17.915 2.975 1.00 54.22 H new ATOM 0 HB3 PRO A 35 -15.956 -16.889 1.615 1.00 54.22 H new ATOM 0 HG2 PRO A 35 -16.292 -19.505 1.249 1.00 22.51 H new ATOM 0 HG3 PRO A 35 -15.027 -18.656 0.382 1.00 22.51 H new ATOM 0 HD2 PRO A 35 -14.785 -20.409 2.834 1.00 1.10 H new ATOM 0 HD3 PRO A 35 -13.750 -20.351 1.421 1.00 1.10 H new ATOM 566 N ASP A 36 -14.383 -17.933 5.228 1.00 53.44 N ATOM 567 CA ASP A 36 -14.561 -17.649 6.647 1.00 43.32 C ATOM 568 C ASP A 36 -13.215 -17.294 7.310 1.00 53.00 C ATOM 569 O ASP A 36 -13.058 -17.416 8.520 1.00 73.10 O ATOM 570 CB ASP A 36 -15.211 -18.871 7.333 1.00 53.12 C ATOM 571 CG ASP A 36 -15.603 -18.624 8.781 1.00 40.20 C ATOM 572 OD1 ASP A 36 -16.467 -17.762 9.032 1.00 41.12 O ATOM 573 OD2 ASP A 36 -15.045 -19.291 9.676 1.00 32.14 O ATOM 0 H ASP A 36 -14.225 -18.918 5.017 1.00 53.44 H new ATOM 0 HA ASP A 36 -15.217 -16.786 6.760 1.00 43.32 H new ATOM 0 HB2 ASP A 36 -16.098 -19.163 6.771 1.00 53.12 H new ATOM 0 HB3 ASP A 36 -14.517 -19.711 7.292 1.00 53.12 H new ATOM 578 N ALA A 37 -12.250 -16.837 6.490 1.00 74.44 N ATOM 579 CA ALA A 37 -10.908 -16.445 6.967 1.00 2.34 C ATOM 580 C ALA A 37 -10.987 -15.565 8.220 1.00 25.42 C ATOM 581 O ALA A 37 -10.224 -15.762 9.167 1.00 42.10 O ATOM 582 CB ALA A 37 -10.140 -15.739 5.864 1.00 71.12 C ATOM 0 H ALA A 37 -12.376 -16.729 5.484 1.00 74.44 H new ATOM 0 HA ALA A 37 -10.374 -17.355 7.240 1.00 2.34 H new ATOM 0 HB1 ALA A 37 -9.153 -15.456 6.231 1.00 71.12 H new ATOM 0 HB2 ALA A 37 -10.032 -16.408 5.010 1.00 71.12 H new ATOM 0 HB3 ALA A 37 -10.683 -14.845 5.558 1.00 71.12 H new ATOM 588 N SER A 38 -11.937 -14.614 8.214 1.00 24.43 N ATOM 589 CA SER A 38 -12.207 -13.772 9.390 1.00 63.42 C ATOM 590 C SER A 38 -10.915 -13.123 9.925 1.00 51.43 C ATOM 591 O SER A 38 -10.702 -13.059 11.138 1.00 14.45 O ATOM 592 CB SER A 38 -12.864 -14.613 10.489 1.00 24.20 C ATOM 593 OG SER A 38 -13.989 -15.318 9.985 1.00 64.50 O ATOM 0 H SER A 38 -12.529 -14.410 7.409 1.00 24.43 H new ATOM 0 HA SER A 38 -12.883 -12.973 9.087 1.00 63.42 H new ATOM 0 HB2 SER A 38 -12.139 -15.319 10.894 1.00 24.20 H new ATOM 0 HB3 SER A 38 -13.173 -13.967 11.311 1.00 24.20 H new ATOM 0 HG SER A 38 -13.684 -16.071 9.437 1.00 64.50 H new ATOM 599 N VAL A 39 -10.068 -12.612 9.025 1.00 64.11 N ATOM 600 CA VAL A 39 -8.783 -12.053 9.436 1.00 71.43 C ATOM 601 C VAL A 39 -8.522 -10.686 8.798 1.00 13.45 C ATOM 602 O VAL A 39 -8.484 -10.550 7.567 1.00 0.43 O ATOM 603 CB VAL A 39 -7.598 -13.003 9.106 1.00 72.24 C ATOM 604 CG1 VAL A 39 -7.553 -14.168 10.081 1.00 24.14 C ATOM 605 CG2 VAL A 39 -7.695 -13.516 7.674 1.00 74.15 C ATOM 0 H VAL A 39 -10.248 -12.575 8.022 1.00 64.11 H new ATOM 0 HA VAL A 39 -8.846 -11.933 10.518 1.00 71.43 H new ATOM 0 HB VAL A 39 -6.674 -12.433 9.205 1.00 72.24 H new ATOM 0 HG11 VAL A 39 -6.716 -14.820 9.831 1.00 24.14 H new ATOM 0 HG12 VAL A 39 -7.427 -13.789 11.095 1.00 24.14 H new ATOM 0 HG13 VAL A 39 -8.484 -14.732 10.017 1.00 24.14 H new ATOM 0 HG21 VAL A 39 -6.855 -14.179 7.467 1.00 74.15 H new ATOM 0 HG22 VAL A 39 -8.629 -14.063 7.546 1.00 74.15 H new ATOM 0 HG23 VAL A 39 -7.671 -12.673 6.983 1.00 74.15 H new ATOM 615 N ASN A 40 -8.387 -9.679 9.649 1.00 23.25 N ATOM 616 CA ASN A 40 -8.067 -8.317 9.209 1.00 13.35 C ATOM 617 C ASN A 40 -6.801 -8.299 8.345 1.00 14.05 C ATOM 618 O ASN A 40 -5.928 -9.161 8.488 1.00 71.31 O ATOM 619 CB ASN A 40 -7.881 -7.393 10.420 1.00 2.21 C ATOM 620 CG ASN A 40 -7.588 -5.957 10.022 1.00 73.05 C ATOM 621 OD1 ASN A 40 -6.428 -5.559 9.885 1.00 5.13 O ATOM 622 ND2 ASN A 40 -8.634 -5.179 9.820 1.00 20.34 N ATOM 0 H ASN A 40 -8.494 -9.776 10.659 1.00 23.25 H new ATOM 0 HA ASN A 40 -8.901 -7.957 8.607 1.00 13.35 H new ATOM 0 HB2 ASN A 40 -8.782 -7.419 11.033 1.00 2.21 H new ATOM 0 HB3 ASN A 40 -7.064 -7.769 11.036 1.00 2.21 H new ATOM 0 HD21 ASN A 40 -8.500 -4.208 9.539 1.00 20.34 H new ATOM 0 HD22 ASN A 40 -9.576 -5.549 9.945 1.00 20.34 H new ATOM 629 N PHE A 41 -6.721 -7.322 7.453 1.00 44.10 N ATOM 630 CA PHE A 41 -5.595 -7.185 6.536 1.00 61.21 C ATOM 631 C PHE A 41 -4.251 -7.233 7.271 1.00 33.10 C ATOM 632 O PHE A 41 -3.345 -7.955 6.866 1.00 1.04 O ATOM 633 CB PHE A 41 -5.723 -5.871 5.752 1.00 71.42 C ATOM 634 CG PHE A 41 -4.605 -5.614 4.777 1.00 64.40 C ATOM 635 CD1 PHE A 41 -4.608 -6.210 3.528 1.00 21.13 C ATOM 636 CD2 PHE A 41 -3.556 -4.767 5.109 1.00 34.20 C ATOM 637 CE1 PHE A 41 -3.588 -5.970 2.629 1.00 54.40 C ATOM 638 CE2 PHE A 41 -2.534 -4.526 4.214 1.00 51.55 C ATOM 639 CZ PHE A 41 -2.549 -5.128 2.973 1.00 12.43 C ATOM 0 H PHE A 41 -7.434 -6.601 7.343 1.00 44.10 H new ATOM 0 HA PHE A 41 -5.620 -8.028 5.846 1.00 61.21 H new ATOM 0 HB2 PHE A 41 -6.668 -5.878 5.208 1.00 71.42 H new ATOM 0 HB3 PHE A 41 -5.768 -5.043 6.460 1.00 71.42 H new ATOM 0 HD1 PHE A 41 -5.417 -6.870 3.253 1.00 21.13 H new ATOM 0 HD2 PHE A 41 -3.540 -4.292 6.079 1.00 34.20 H new ATOM 0 HE1 PHE A 41 -3.603 -6.441 1.657 1.00 54.40 H new ATOM 0 HE2 PHE A 41 -1.723 -3.866 4.485 1.00 51.55 H new ATOM 0 HZ PHE A 41 -1.749 -4.941 2.272 1.00 12.43 H new ATOM 649 N SER A 42 -4.135 -6.478 8.361 1.00 35.24 N ATOM 650 CA SER A 42 -2.894 -6.415 9.111 1.00 11.41 C ATOM 651 C SER A 42 -2.563 -7.744 9.801 1.00 30.02 C ATOM 652 O SER A 42 -1.454 -8.244 9.675 1.00 14.43 O ATOM 653 CB SER A 42 -2.956 -5.276 10.135 1.00 50.53 C ATOM 654 OG SER A 42 -1.686 -5.046 10.732 1.00 13.44 O ATOM 0 H SER A 42 -4.888 -5.904 8.740 1.00 35.24 H new ATOM 0 HA SER A 42 -2.091 -6.218 8.401 1.00 11.41 H new ATOM 0 HB2 SER A 42 -3.301 -4.364 9.647 1.00 50.53 H new ATOM 0 HB3 SER A 42 -3.685 -5.519 10.908 1.00 50.53 H new ATOM 0 HG SER A 42 -1.757 -4.313 11.379 1.00 13.44 H new ATOM 660 N GLU A 43 -3.518 -8.296 10.545 1.00 2.31 N ATOM 661 CA GLU A 43 -3.285 -9.565 11.261 1.00 14.12 C ATOM 662 C GLU A 43 -2.886 -10.709 10.306 1.00 13.24 C ATOM 663 O GLU A 43 -2.237 -11.672 10.716 1.00 72.24 O ATOM 664 CB GLU A 43 -4.492 -9.966 12.113 1.00 63.23 C ATOM 665 CG GLU A 43 -5.675 -10.473 11.322 1.00 35.02 C ATOM 666 CD GLU A 43 -6.815 -10.901 12.208 1.00 13.55 C ATOM 667 OE1 GLU A 43 -6.715 -11.973 12.833 1.00 74.34 O ATOM 668 OE2 GLU A 43 -7.822 -10.172 12.278 1.00 13.32 O ATOM 0 H GLU A 43 -4.449 -7.899 10.672 1.00 2.31 H new ATOM 0 HA GLU A 43 -2.444 -9.389 11.931 1.00 14.12 H new ATOM 0 HB2 GLU A 43 -4.183 -10.739 12.817 1.00 63.23 H new ATOM 0 HB3 GLU A 43 -4.807 -9.105 12.703 1.00 63.23 H new ATOM 0 HG2 GLU A 43 -6.018 -9.691 10.645 1.00 35.02 H new ATOM 0 HG3 GLU A 43 -5.362 -11.315 10.704 1.00 35.02 H new ATOM 675 N PHE A 44 -3.268 -10.595 9.046 1.00 4.42 N ATOM 676 CA PHE A 44 -2.911 -11.605 8.054 1.00 20.15 C ATOM 677 C PHE A 44 -1.539 -11.315 7.420 1.00 23.53 C ATOM 678 O PHE A 44 -0.980 -12.158 6.710 1.00 3.03 O ATOM 679 CB PHE A 44 -4.000 -11.706 6.979 1.00 11.03 C ATOM 680 CG PHE A 44 -3.999 -13.014 6.235 1.00 32.22 C ATOM 681 CD1 PHE A 44 -4.298 -14.197 6.894 1.00 53.23 C ATOM 682 CD2 PHE A 44 -3.701 -13.065 4.886 1.00 72.55 C ATOM 683 CE1 PHE A 44 -4.299 -15.403 6.221 1.00 44.00 C ATOM 684 CE2 PHE A 44 -3.701 -14.269 4.206 1.00 14.11 C ATOM 685 CZ PHE A 44 -4.001 -15.438 4.875 1.00 12.32 C ATOM 0 H PHE A 44 -3.822 -9.820 8.683 1.00 4.42 H new ATOM 0 HA PHE A 44 -2.837 -12.565 8.565 1.00 20.15 H new ATOM 0 HB2 PHE A 44 -4.974 -11.566 7.448 1.00 11.03 H new ATOM 0 HB3 PHE A 44 -3.870 -10.893 6.265 1.00 11.03 H new ATOM 0 HD1 PHE A 44 -4.533 -14.175 7.948 1.00 53.23 H new ATOM 0 HD2 PHE A 44 -3.465 -12.153 4.357 1.00 72.55 H new ATOM 0 HE1 PHE A 44 -4.533 -16.317 6.748 1.00 44.00 H new ATOM 0 HE2 PHE A 44 -3.466 -14.294 3.152 1.00 14.11 H new ATOM 0 HZ PHE A 44 -4.002 -16.379 4.345 1.00 12.32 H new ATOM 695 N SER A 45 -0.995 -10.141 7.703 1.00 2.44 N ATOM 696 CA SER A 45 0.287 -9.739 7.135 1.00 23.13 C ATOM 697 C SER A 45 1.407 -10.654 7.638 1.00 61.15 C ATOM 698 O SER A 45 2.313 -11.015 6.882 1.00 3.14 O ATOM 699 CB SER A 45 0.593 -8.270 7.475 1.00 24.31 C ATOM 700 OG SER A 45 1.791 -7.827 6.852 1.00 74.03 O ATOM 0 H SER A 45 -1.419 -9.449 8.321 1.00 2.44 H new ATOM 0 HA SER A 45 0.228 -9.833 6.051 1.00 23.13 H new ATOM 0 HB2 SER A 45 -0.238 -7.641 7.155 1.00 24.31 H new ATOM 0 HB3 SER A 45 0.681 -8.157 8.556 1.00 24.31 H new ATOM 0 HG SER A 45 1.955 -6.890 7.087 1.00 74.03 H new ATOM 706 N LYS A 46 1.328 -11.051 8.911 1.00 51.42 N ATOM 707 CA LYS A 46 2.332 -11.934 9.494 1.00 75.45 C ATOM 708 C LYS A 46 2.297 -13.317 8.842 1.00 24.34 C ATOM 709 O LYS A 46 3.287 -14.046 8.863 1.00 3.23 O ATOM 710 CB LYS A 46 2.159 -12.054 11.019 1.00 1.33 C ATOM 711 CG LYS A 46 0.829 -12.651 11.465 1.00 15.40 C ATOM 712 CD LYS A 46 0.787 -12.827 12.978 1.00 52.32 C ATOM 713 CE LYS A 46 -0.531 -13.438 13.445 1.00 32.35 C ATOM 714 NZ LYS A 46 -1.683 -12.534 13.209 1.00 22.12 N ATOM 0 H LYS A 46 0.583 -10.775 9.551 1.00 51.42 H new ATOM 0 HA LYS A 46 3.307 -11.488 9.299 1.00 75.45 H new ATOM 0 HB2 LYS A 46 2.968 -12.667 11.415 1.00 1.33 H new ATOM 0 HB3 LYS A 46 2.264 -11.063 11.462 1.00 1.33 H new ATOM 0 HG2 LYS A 46 0.012 -12.003 11.148 1.00 15.40 H new ATOM 0 HG3 LYS A 46 0.678 -13.615 10.979 1.00 15.40 H new ATOM 0 HD2 LYS A 46 1.614 -13.464 13.292 1.00 52.32 H new ATOM 0 HD3 LYS A 46 0.929 -11.860 13.460 1.00 52.32 H new ATOM 0 HE2 LYS A 46 -0.698 -14.380 12.923 1.00 32.35 H new ATOM 0 HE3 LYS A 46 -0.465 -13.670 14.508 1.00 32.35 H new ATOM 0 HZ1 LYS A 46 -2.507 -12.874 13.745 1.00 22.12 H new ATOM 0 HZ2 LYS A 46 -1.440 -11.573 13.522 1.00 22.12 H new ATOM 0 HZ3 LYS A 46 -1.911 -12.520 12.194 1.00 22.12 H new ATOM 728 N LYS A 47 1.159 -13.666 8.258 1.00 34.42 N ATOM 729 CA LYS A 47 1.010 -14.951 7.601 1.00 1.10 C ATOM 730 C LYS A 47 1.645 -14.925 6.207 1.00 51.45 C ATOM 731 O LYS A 47 2.390 -15.823 5.838 1.00 70.02 O ATOM 732 CB LYS A 47 -0.478 -15.328 7.503 1.00 70.51 C ATOM 733 CG LYS A 47 -0.774 -16.693 6.860 1.00 51.52 C ATOM 734 CD LYS A 47 -0.299 -17.865 7.725 1.00 11.15 C ATOM 735 CE LYS A 47 1.147 -18.233 7.442 1.00 3.42 C ATOM 736 NZ LYS A 47 1.636 -19.312 8.333 1.00 43.23 N ATOM 0 H LYS A 47 0.328 -13.076 8.227 1.00 34.42 H new ATOM 0 HA LYS A 47 1.525 -15.704 8.197 1.00 1.10 H new ATOM 0 HB2 LYS A 47 -0.904 -15.318 8.506 1.00 70.51 H new ATOM 0 HB3 LYS A 47 -0.993 -14.557 6.930 1.00 70.51 H new ATOM 0 HG2 LYS A 47 -1.846 -16.785 6.687 1.00 51.52 H new ATOM 0 HG3 LYS A 47 -0.288 -16.745 5.885 1.00 51.52 H new ATOM 0 HD2 LYS A 47 -0.407 -17.605 8.778 1.00 11.15 H new ATOM 0 HD3 LYS A 47 -0.936 -18.731 7.543 1.00 11.15 H new ATOM 0 HE2 LYS A 47 1.243 -18.551 6.404 1.00 3.42 H new ATOM 0 HE3 LYS A 47 1.775 -17.351 7.565 1.00 3.42 H new ATOM 0 HZ1 LYS A 47 2.666 -19.229 8.446 1.00 43.23 H new ATOM 0 HZ2 LYS A 47 1.178 -19.229 9.263 1.00 43.23 H new ATOM 0 HZ3 LYS A 47 1.407 -20.237 7.916 1.00 43.23 H new ATOM 750 N CYS A 48 1.356 -13.890 5.454 1.00 11.12 N ATOM 751 CA CYS A 48 1.878 -13.772 4.094 1.00 15.32 C ATOM 752 C CYS A 48 3.368 -13.405 4.053 1.00 45.02 C ATOM 753 O CYS A 48 4.081 -13.810 3.133 1.00 44.24 O ATOM 754 CB CYS A 48 1.051 -12.770 3.286 1.00 11.11 C ATOM 755 SG CYS A 48 -0.712 -13.215 3.144 1.00 52.51 S ATOM 0 H CYS A 48 0.764 -13.114 5.750 1.00 11.12 H new ATOM 0 HA CYS A 48 1.790 -14.758 3.638 1.00 15.32 H new ATOM 0 HB2 CYS A 48 1.132 -11.788 3.751 1.00 11.11 H new ATOM 0 HB3 CYS A 48 1.476 -12.685 2.286 1.00 11.11 H new ATOM 760 N SER A 49 3.843 -12.673 5.053 1.00 35.11 N ATOM 761 CA SER A 49 5.239 -12.224 5.088 1.00 33.43 C ATOM 762 C SER A 49 6.237 -13.384 4.992 1.00 33.33 C ATOM 763 O SER A 49 7.258 -13.275 4.306 1.00 50.32 O ATOM 764 CB SER A 49 5.499 -11.398 6.341 1.00 40.24 C ATOM 765 OG SER A 49 4.946 -12.025 7.482 1.00 20.41 O ATOM 0 H SER A 49 3.286 -12.375 5.854 1.00 35.11 H new ATOM 0 HA SER A 49 5.395 -11.601 4.207 1.00 33.43 H new ATOM 0 HB2 SER A 49 6.572 -11.266 6.478 1.00 40.24 H new ATOM 0 HB3 SER A 49 5.068 -10.404 6.222 1.00 40.24 H new ATOM 0 HG SER A 49 5.259 -11.568 8.290 1.00 20.41 H new ATOM 771 N GLU A 50 5.935 -14.499 5.658 1.00 14.12 N ATOM 772 CA GLU A 50 6.827 -15.660 5.644 1.00 33.14 C ATOM 773 C GLU A 50 6.968 -16.240 4.239 1.00 74.34 C ATOM 774 O GLU A 50 7.943 -16.927 3.936 1.00 62.11 O ATOM 775 CB GLU A 50 6.330 -16.749 6.595 1.00 50.23 C ATOM 776 CG GLU A 50 5.012 -17.375 6.182 1.00 64.23 C ATOM 777 CD GLU A 50 4.729 -18.670 6.904 1.00 23.33 C ATOM 778 OE1 GLU A 50 4.216 -18.626 8.030 1.00 12.31 O ATOM 779 OE2 GLU A 50 5.014 -19.748 6.335 1.00 65.31 O ATOM 0 H GLU A 50 5.086 -14.623 6.210 1.00 14.12 H new ATOM 0 HA GLU A 50 7.804 -15.313 5.979 1.00 33.14 H new ATOM 0 HB2 GLU A 50 7.086 -17.531 6.662 1.00 50.23 H new ATOM 0 HB3 GLU A 50 6.221 -16.324 7.593 1.00 50.23 H new ATOM 0 HG2 GLU A 50 4.203 -16.671 6.378 1.00 64.23 H new ATOM 0 HG3 GLU A 50 5.023 -17.558 5.108 1.00 64.23 H new ATOM 786 N ARG A 51 6.000 -15.957 3.382 1.00 60.22 N ATOM 787 CA ARG A 51 6.023 -16.481 2.037 1.00 32.44 C ATOM 788 C ARG A 51 6.835 -15.569 1.137 1.00 11.20 C ATOM 789 O ARG A 51 7.608 -16.039 0.309 1.00 15.00 O ATOM 790 CB ARG A 51 4.612 -16.661 1.476 1.00 15.42 C ATOM 791 CG ARG A 51 4.601 -17.150 0.036 1.00 3.41 C ATOM 792 CD ARG A 51 3.195 -17.287 -0.508 1.00 50.13 C ATOM 793 NE ARG A 51 3.204 -17.580 -1.941 1.00 3.40 N ATOM 794 CZ ARG A 51 2.354 -17.058 -2.823 1.00 12.42 C ATOM 795 NH1 ARG A 51 1.393 -16.233 -2.419 1.00 14.42 N ATOM 796 NH2 ARG A 51 2.465 -17.359 -4.109 1.00 35.25 N ATOM 0 H ARG A 51 5.195 -15.370 3.598 1.00 60.22 H new ATOM 0 HA ARG A 51 6.492 -17.465 2.070 1.00 32.44 H new ATOM 0 HB2 ARG A 51 4.068 -17.371 2.099 1.00 15.42 H new ATOM 0 HB3 ARG A 51 4.080 -15.712 1.535 1.00 15.42 H new ATOM 0 HG2 ARG A 51 5.164 -16.455 -0.587 1.00 3.41 H new ATOM 0 HG3 ARG A 51 5.108 -18.113 -0.023 1.00 3.41 H new ATOM 0 HD2 ARG A 51 2.673 -18.082 0.024 1.00 50.13 H new ATOM 0 HD3 ARG A 51 2.642 -16.366 -0.327 1.00 50.13 H new ATOM 0 HE ARG A 51 3.910 -18.229 -2.289 1.00 3.40 H new ATOM 0 HH11 ARG A 51 1.305 -15.998 -1.430 1.00 14.42 H new ATOM 0 HH12 ARG A 51 0.744 -15.835 -3.098 1.00 14.42 H new ATOM 0 HH21 ARG A 51 3.202 -17.991 -4.423 1.00 35.25 H new ATOM 0 HH22 ARG A 51 1.814 -16.959 -4.784 1.00 35.25 H new ATOM 810 N TRP A 52 6.659 -14.277 1.301 1.00 54.05 N ATOM 811 CA TRP A 52 7.376 -13.261 0.523 1.00 22.34 C ATOM 812 C TRP A 52 8.888 -13.495 0.608 1.00 32.02 C ATOM 813 O TRP A 52 9.612 -13.334 -0.374 1.00 64.11 O ATOM 814 CB TRP A 52 7.021 -11.855 1.046 1.00 44.35 C ATOM 815 CG TRP A 52 7.779 -10.729 0.389 1.00 35.13 C ATOM 816 CD1 TRP A 52 8.912 -10.125 0.855 1.00 60.43 C ATOM 817 CD2 TRP A 52 7.451 -10.066 -0.842 1.00 75.24 C ATOM 818 NE1 TRP A 52 9.311 -9.135 -0.008 1.00 44.12 N ATOM 819 CE2 TRP A 52 8.432 -9.077 -1.057 1.00 40.12 C ATOM 820 CE3 TRP A 52 6.428 -10.213 -1.782 1.00 2.11 C ATOM 821 CZ2 TRP A 52 8.417 -8.242 -2.171 1.00 42.22 C ATOM 822 CZ3 TRP A 52 6.415 -9.383 -2.889 1.00 12.14 C ATOM 823 CH2 TRP A 52 7.403 -8.409 -3.074 1.00 42.31 C ATOM 0 H TRP A 52 6.009 -13.886 1.983 1.00 54.05 H new ATOM 0 HA TRP A 52 7.074 -13.336 -0.522 1.00 22.34 H new ATOM 0 HB2 TRP A 52 5.953 -11.688 0.904 1.00 44.35 H new ATOM 0 HB3 TRP A 52 7.208 -11.823 2.119 1.00 44.35 H new ATOM 0 HD1 TRP A 52 9.421 -10.388 1.771 1.00 60.43 H new ATOM 0 HE1 TRP A 52 10.130 -8.539 0.112 1.00 44.12 H new ATOM 0 HE3 TRP A 52 5.661 -10.961 -1.647 1.00 2.11 H new ATOM 0 HZ2 TRP A 52 9.178 -7.490 -2.317 1.00 42.22 H new ATOM 0 HZ3 TRP A 52 5.629 -9.488 -3.623 1.00 12.14 H new ATOM 0 HH2 TRP A 52 7.364 -7.776 -3.948 1.00 42.31 H new ATOM 834 N LYS A 53 9.344 -13.918 1.779 1.00 45.00 N ATOM 835 CA LYS A 53 10.760 -14.179 2.012 1.00 64.13 C ATOM 836 C LYS A 53 11.244 -15.436 1.276 1.00 33.53 C ATOM 837 O LYS A 53 12.444 -15.698 1.205 1.00 3.21 O ATOM 838 CB LYS A 53 11.036 -14.310 3.511 1.00 50.53 C ATOM 839 CG LYS A 53 10.766 -13.036 4.301 1.00 2.23 C ATOM 840 CD LYS A 53 11.078 -13.217 5.782 1.00 75.44 C ATOM 841 CE LYS A 53 12.548 -13.544 6.012 1.00 13.14 C ATOM 842 NZ LYS A 53 12.861 -13.722 7.449 1.00 34.33 N ATOM 0 H LYS A 53 8.749 -14.089 2.589 1.00 45.00 H new ATOM 0 HA LYS A 53 11.316 -13.330 1.614 1.00 64.13 H new ATOM 0 HB2 LYS A 53 10.421 -15.114 3.915 1.00 50.53 H new ATOM 0 HB3 LYS A 53 12.076 -14.602 3.655 1.00 50.53 H new ATOM 0 HG2 LYS A 53 11.370 -12.223 3.898 1.00 2.23 H new ATOM 0 HG3 LYS A 53 9.722 -12.747 4.181 1.00 2.23 H new ATOM 0 HD2 LYS A 53 10.819 -12.307 6.322 1.00 75.44 H new ATOM 0 HD3 LYS A 53 10.459 -14.017 6.189 1.00 75.44 H new ATOM 0 HE2 LYS A 53 12.806 -14.454 5.470 1.00 13.14 H new ATOM 0 HE3 LYS A 53 13.165 -12.744 5.603 1.00 13.14 H new ATOM 0 HZ1 LYS A 53 13.871 -13.943 7.559 1.00 34.33 H new ATOM 0 HZ2 LYS A 53 12.640 -12.846 7.964 1.00 34.33 H new ATOM 0 HZ3 LYS A 53 12.292 -14.503 7.834 1.00 34.33 H new ATOM 856 N THR A 54 10.315 -16.207 0.736 1.00 33.15 N ATOM 857 CA THR A 54 10.661 -17.423 0.012 1.00 12.40 C ATOM 858 C THR A 54 10.294 -17.301 -1.466 1.00 23.21 C ATOM 859 O THR A 54 10.406 -18.259 -2.228 1.00 11.44 O ATOM 860 CB THR A 54 9.947 -18.664 0.612 1.00 0.25 C ATOM 861 OG1 THR A 54 8.522 -18.480 0.582 1.00 34.44 O ATOM 862 CG2 THR A 54 10.388 -18.902 2.046 1.00 15.31 C ATOM 0 H THR A 54 9.315 -16.014 0.784 1.00 33.15 H new ATOM 0 HA THR A 54 11.739 -17.555 0.109 1.00 12.40 H new ATOM 0 HB THR A 54 10.218 -19.530 0.009 1.00 0.25 H new ATOM 0 HG1 THR A 54 8.311 -17.631 0.141 1.00 34.44 H new ATOM 0 HG21 THR A 54 9.874 -19.777 2.444 1.00 15.31 H new ATOM 0 HG22 THR A 54 11.465 -19.071 2.072 1.00 15.31 H new ATOM 0 HG23 THR A 54 10.142 -18.030 2.652 1.00 15.31 H new ATOM 870 N MET A 55 9.864 -16.116 -1.868 1.00 70.43 N ATOM 871 CA MET A 55 9.441 -15.889 -3.240 1.00 21.02 C ATOM 872 C MET A 55 10.623 -15.598 -4.146 1.00 64.30 C ATOM 873 O MET A 55 11.532 -14.849 -3.784 1.00 74.32 O ATOM 874 CB MET A 55 8.429 -14.752 -3.311 1.00 1.15 C ATOM 875 CG MET A 55 7.104 -15.078 -2.650 1.00 73.35 C ATOM 876 SD MET A 55 5.990 -13.668 -2.594 1.00 61.35 S ATOM 877 CE MET A 55 5.727 -13.366 -4.334 1.00 63.35 C ATOM 0 H MET A 55 9.799 -15.297 -1.264 1.00 70.43 H new ATOM 0 HA MET A 55 8.966 -16.805 -3.592 1.00 21.02 H new ATOM 0 HB2 MET A 55 8.854 -13.868 -2.837 1.00 1.15 H new ATOM 0 HB3 MET A 55 8.252 -14.499 -4.356 1.00 1.15 H new ATOM 0 HG2 MET A 55 6.624 -15.894 -3.191 1.00 73.35 H new ATOM 0 HG3 MET A 55 7.286 -15.432 -1.635 1.00 73.35 H new ATOM 0 HE1 MET A 55 5.054 -12.517 -4.458 1.00 63.35 H new ATOM 0 HE2 MET A 55 6.681 -13.146 -4.813 1.00 63.35 H new ATOM 0 HE3 MET A 55 5.285 -14.250 -4.794 1.00 63.35 H new ATOM 887 N SER A 56 10.599 -16.198 -5.321 1.00 42.05 N ATOM 888 CA SER A 56 11.655 -16.024 -6.304 1.00 74.45 C ATOM 889 C SER A 56 11.630 -14.616 -6.920 1.00 45.15 C ATOM 890 O SER A 56 10.703 -13.829 -6.677 1.00 51.33 O ATOM 891 CB SER A 56 11.509 -17.082 -7.398 1.00 70.53 C ATOM 892 OG SER A 56 11.414 -18.381 -6.832 1.00 63.40 O ATOM 0 H SER A 56 9.848 -16.819 -5.622 1.00 42.05 H new ATOM 0 HA SER A 56 12.614 -16.143 -5.801 1.00 74.45 H new ATOM 0 HB2 SER A 56 10.621 -16.874 -7.995 1.00 70.53 H new ATOM 0 HB3 SER A 56 12.364 -17.035 -8.072 1.00 70.53 H new ATOM 0 HG SER A 56 11.319 -19.044 -7.548 1.00 63.40 H new ATOM 898 N ALA A 57 12.645 -14.320 -7.730 1.00 24.24 N ATOM 899 CA ALA A 57 12.756 -13.018 -8.381 1.00 11.23 C ATOM 900 C ALA A 57 11.634 -12.825 -9.388 1.00 51.11 C ATOM 901 O ALA A 57 11.105 -11.725 -9.546 1.00 61.45 O ATOM 902 CB ALA A 57 14.108 -12.883 -9.063 1.00 51.04 C ATOM 0 H ALA A 57 13.403 -14.966 -7.951 1.00 24.24 H new ATOM 0 HA ALA A 57 12.670 -12.243 -7.619 1.00 11.23 H new ATOM 0 HB1 ALA A 57 14.177 -11.907 -9.544 1.00 51.04 H new ATOM 0 HB2 ALA A 57 14.901 -12.978 -8.321 1.00 51.04 H new ATOM 0 HB3 ALA A 57 14.217 -13.666 -9.813 1.00 51.04 H new ATOM 908 N LYS A 58 11.255 -13.916 -10.042 1.00 22.44 N ATOM 909 CA LYS A 58 10.190 -13.898 -11.033 1.00 24.45 C ATOM 910 C LYS A 58 8.859 -13.598 -10.359 1.00 62.01 C ATOM 911 O LYS A 58 7.971 -12.973 -10.949 1.00 61.01 O ATOM 912 CB LYS A 58 10.127 -15.255 -11.741 1.00 4.11 C ATOM 913 CG LYS A 58 9.030 -15.378 -12.788 1.00 45.44 C ATOM 914 CD LYS A 58 9.250 -14.423 -13.948 1.00 34.01 C ATOM 915 CE LYS A 58 8.241 -14.663 -15.057 1.00 25.51 C ATOM 916 NZ LYS A 58 8.308 -16.055 -15.570 1.00 51.54 N ATOM 0 H LYS A 58 11.676 -14.834 -9.900 1.00 22.44 H new ATOM 0 HA LYS A 58 10.394 -13.119 -11.768 1.00 24.45 H new ATOM 0 HB2 LYS A 58 11.088 -15.445 -12.218 1.00 4.11 H new ATOM 0 HB3 LYS A 58 9.984 -16.034 -10.992 1.00 4.11 H new ATOM 0 HG2 LYS A 58 8.996 -16.402 -13.161 1.00 45.44 H new ATOM 0 HG3 LYS A 58 8.063 -15.174 -12.328 1.00 45.44 H new ATOM 0 HD2 LYS A 58 9.169 -13.395 -13.596 1.00 34.01 H new ATOM 0 HD3 LYS A 58 10.260 -14.548 -14.339 1.00 34.01 H new ATOM 0 HE2 LYS A 58 7.237 -14.460 -14.685 1.00 25.51 H new ATOM 0 HE3 LYS A 58 8.425 -13.965 -15.874 1.00 25.51 H new ATOM 0 HZ1 LYS A 58 7.876 -16.098 -16.515 1.00 51.54 H new ATOM 0 HZ2 LYS A 58 9.302 -16.355 -15.630 1.00 51.54 H new ATOM 0 HZ3 LYS A 58 7.794 -16.688 -14.925 1.00 51.54 H new ATOM 930 N GLU A 59 8.740 -14.033 -9.117 1.00 72.51 N ATOM 931 CA GLU A 59 7.535 -13.831 -8.351 1.00 1.24 C ATOM 932 C GLU A 59 7.380 -12.370 -7.983 1.00 32.24 C ATOM 933 O GLU A 59 6.496 -11.689 -8.498 1.00 43.32 O ATOM 934 CB GLU A 59 7.549 -14.692 -7.091 1.00 23.41 C ATOM 935 CG GLU A 59 7.619 -16.179 -7.365 1.00 30.34 C ATOM 936 CD GLU A 59 6.435 -16.677 -8.157 1.00 14.55 C ATOM 937 OE1 GLU A 59 6.477 -16.613 -9.395 1.00 63.10 O ATOM 938 OE2 GLU A 59 5.457 -17.148 -7.544 1.00 3.33 O ATOM 0 H GLU A 59 9.475 -14.533 -8.618 1.00 72.51 H new ATOM 0 HA GLU A 59 6.686 -14.129 -8.966 1.00 1.24 H new ATOM 0 HB2 GLU A 59 8.402 -14.405 -6.476 1.00 23.41 H new ATOM 0 HB3 GLU A 59 6.652 -14.482 -6.509 1.00 23.41 H new ATOM 0 HG2 GLU A 59 8.536 -16.402 -7.910 1.00 30.34 H new ATOM 0 HG3 GLU A 59 7.672 -16.717 -6.419 1.00 30.34 H new ATOM 945 N LYS A 60 8.226 -11.894 -7.071 1.00 51.35 N ATOM 946 CA LYS A 60 8.215 -10.505 -6.613 1.00 0.33 C ATOM 947 C LYS A 60 8.184 -9.523 -7.785 1.00 74.34 C ATOM 948 O LYS A 60 7.517 -8.500 -7.716 1.00 44.23 O ATOM 949 CB LYS A 60 9.449 -10.227 -5.751 1.00 52.31 C ATOM 950 CG LYS A 60 9.597 -11.157 -4.558 1.00 53.32 C ATOM 951 CD LYS A 60 10.856 -10.841 -3.770 1.00 11.32 C ATOM 952 CE LYS A 60 11.041 -11.799 -2.608 1.00 14.15 C ATOM 953 NZ LYS A 60 12.251 -11.482 -1.815 1.00 32.32 N ATOM 0 H LYS A 60 8.944 -12.465 -6.626 1.00 51.35 H new ATOM 0 HA LYS A 60 7.309 -10.361 -6.024 1.00 0.33 H new ATOM 0 HB2 LYS A 60 10.340 -10.309 -6.374 1.00 52.31 H new ATOM 0 HB3 LYS A 60 9.404 -9.199 -5.393 1.00 52.31 H new ATOM 0 HG2 LYS A 60 8.726 -11.063 -3.910 1.00 53.32 H new ATOM 0 HG3 LYS A 60 9.629 -12.191 -4.901 1.00 53.32 H new ATOM 0 HD2 LYS A 60 11.722 -10.896 -4.429 1.00 11.32 H new ATOM 0 HD3 LYS A 60 10.805 -9.819 -3.395 1.00 11.32 H new ATOM 0 HE2 LYS A 60 10.164 -11.759 -1.962 1.00 14.15 H new ATOM 0 HE3 LYS A 60 11.112 -12.819 -2.987 1.00 14.15 H new ATOM 0 HZ1 LYS A 60 12.340 -12.160 -1.031 1.00 32.32 H new ATOM 0 HZ2 LYS A 60 13.092 -11.545 -2.424 1.00 32.32 H new ATOM 0 HZ3 LYS A 60 12.172 -10.518 -1.432 1.00 32.32 H new ATOM 967 N GLY A 61 8.905 -9.853 -8.863 1.00 53.11 N ATOM 968 CA GLY A 61 8.940 -8.998 -10.041 1.00 14.21 C ATOM 969 C GLY A 61 7.556 -8.704 -10.597 1.00 23.32 C ATOM 970 O GLY A 61 7.293 -7.595 -11.076 1.00 52.20 O ATOM 0 H GLY A 61 9.466 -10.701 -8.938 1.00 53.11 H new ATOM 0 HA2 GLY A 61 9.432 -8.059 -9.788 1.00 14.21 H new ATOM 0 HA3 GLY A 61 9.543 -9.476 -10.813 1.00 14.21 H new ATOM 974 N LYS A 62 6.667 -9.693 -10.519 1.00 44.42 N ATOM 975 CA LYS A 62 5.295 -9.544 -10.994 1.00 31.30 C ATOM 976 C LYS A 62 4.543 -8.572 -10.089 1.00 64.04 C ATOM 977 O LYS A 62 3.752 -7.742 -10.557 1.00 52.42 O ATOM 978 CB LYS A 62 4.595 -10.927 -11.021 1.00 43.22 C ATOM 979 CG LYS A 62 3.196 -10.950 -11.653 1.00 63.25 C ATOM 980 CD LYS A 62 2.118 -10.490 -10.678 1.00 63.34 C ATOM 981 CE LYS A 62 0.726 -10.569 -11.294 1.00 34.41 C ATOM 982 NZ LYS A 62 0.335 -11.965 -11.623 1.00 31.30 N ATOM 0 H LYS A 62 6.876 -10.612 -10.128 1.00 44.42 H new ATOM 0 HA LYS A 62 5.300 -9.142 -12.007 1.00 31.30 H new ATOM 0 HB2 LYS A 62 5.231 -11.626 -11.564 1.00 43.22 H new ATOM 0 HB3 LYS A 62 4.518 -11.295 -9.998 1.00 43.22 H new ATOM 0 HG2 LYS A 62 3.186 -10.307 -12.533 1.00 63.25 H new ATOM 0 HG3 LYS A 62 2.969 -11.960 -11.993 1.00 63.25 H new ATOM 0 HD2 LYS A 62 2.153 -11.106 -9.780 1.00 63.34 H new ATOM 0 HD3 LYS A 62 2.321 -9.465 -10.369 1.00 63.34 H new ATOM 0 HE2 LYS A 62 -0.000 -10.144 -10.601 1.00 34.41 H new ATOM 0 HE3 LYS A 62 0.696 -9.962 -12.199 1.00 34.41 H new ATOM 0 HZ1 LYS A 62 -0.680 -11.998 -11.846 1.00 31.30 H new ATOM 0 HZ2 LYS A 62 0.881 -12.294 -12.445 1.00 31.30 H new ATOM 0 HZ3 LYS A 62 0.531 -12.581 -10.809 1.00 31.30 H new ATOM 996 N PHE A 63 4.807 -8.675 -8.795 1.00 4.44 N ATOM 997 CA PHE A 63 4.172 -7.819 -7.807 1.00 21.20 C ATOM 998 C PHE A 63 4.696 -6.405 -7.901 1.00 72.44 C ATOM 999 O PHE A 63 3.926 -5.444 -7.841 1.00 5.32 O ATOM 1000 CB PHE A 63 4.379 -8.371 -6.398 1.00 51.03 C ATOM 1001 CG PHE A 63 3.570 -9.599 -6.120 1.00 44.02 C ATOM 1002 CD1 PHE A 63 4.003 -10.845 -6.540 1.00 14.45 C ATOM 1003 CD2 PHE A 63 2.368 -9.505 -5.447 1.00 14.12 C ATOM 1004 CE1 PHE A 63 3.250 -11.973 -6.289 1.00 41.40 C ATOM 1005 CE2 PHE A 63 1.614 -10.626 -5.195 1.00 64.23 C ATOM 1006 CZ PHE A 63 2.053 -11.862 -5.615 1.00 11.44 C ATOM 0 H PHE A 63 5.463 -9.350 -8.403 1.00 4.44 H new ATOM 0 HA PHE A 63 3.103 -7.802 -8.017 1.00 21.20 H new ATOM 0 HB2 PHE A 63 5.435 -8.600 -6.256 1.00 51.03 H new ATOM 0 HB3 PHE A 63 4.120 -7.601 -5.672 1.00 51.03 H new ATOM 0 HD1 PHE A 63 4.940 -10.935 -7.070 1.00 14.45 H new ATOM 0 HD2 PHE A 63 2.016 -8.539 -5.115 1.00 14.12 H new ATOM 0 HE1 PHE A 63 3.597 -12.941 -6.620 1.00 41.40 H new ATOM 0 HE2 PHE A 63 0.676 -10.538 -4.667 1.00 64.23 H new ATOM 0 HZ PHE A 63 1.460 -12.743 -5.417 1.00 11.44 H new ATOM 1016 N GLU A 64 6.007 -6.277 -8.053 1.00 74.51 N ATOM 1017 CA GLU A 64 6.625 -4.978 -8.188 1.00 32.43 C ATOM 1018 C GLU A 64 6.078 -4.270 -9.408 1.00 75.10 C ATOM 1019 O GLU A 64 5.697 -3.125 -9.324 1.00 22.11 O ATOM 1020 CB GLU A 64 8.146 -5.086 -8.255 1.00 1.13 C ATOM 1021 CG GLU A 64 8.766 -5.671 -6.998 1.00 43.50 C ATOM 1022 CD GLU A 64 10.268 -5.555 -6.982 1.00 52.01 C ATOM 1023 OE1 GLU A 64 10.939 -6.328 -7.697 1.00 24.34 O ATOM 1024 OE2 GLU A 64 10.792 -4.684 -6.255 1.00 33.35 O ATOM 0 H GLU A 64 6.658 -7.061 -8.085 1.00 74.51 H new ATOM 0 HA GLU A 64 6.382 -4.391 -7.302 1.00 32.43 H new ATOM 0 HB2 GLU A 64 8.421 -5.705 -9.109 1.00 1.13 H new ATOM 0 HB3 GLU A 64 8.566 -4.095 -8.431 1.00 1.13 H new ATOM 0 HG2 GLU A 64 8.357 -5.162 -6.125 1.00 43.50 H new ATOM 0 HG3 GLU A 64 8.486 -6.721 -6.915 1.00 43.50 H new ATOM 1031 N ASP A 65 6.073 -4.960 -10.551 1.00 64.34 N ATOM 1032 CA ASP A 65 5.458 -4.431 -11.787 1.00 4.22 C ATOM 1033 C ASP A 65 4.096 -3.778 -11.525 1.00 22.14 C ATOM 1034 O ASP A 65 3.836 -2.664 -11.988 1.00 14.23 O ATOM 1035 CB ASP A 65 5.305 -5.539 -12.832 1.00 24.11 C ATOM 1036 CG ASP A 65 4.489 -5.094 -14.031 1.00 54.04 C ATOM 1037 OD1 ASP A 65 5.025 -4.358 -14.884 1.00 32.20 O ATOM 1038 OD2 ASP A 65 3.304 -5.472 -14.120 1.00 60.22 O ATOM 0 H ASP A 65 6.486 -5.887 -10.654 1.00 64.34 H new ATOM 0 HA ASP A 65 6.130 -3.662 -12.168 1.00 4.22 H new ATOM 0 HB2 ASP A 65 6.292 -5.859 -13.166 1.00 24.11 H new ATOM 0 HB3 ASP A 65 4.828 -6.405 -12.373 1.00 24.11 H new ATOM 1043 N MET A 66 3.238 -4.464 -10.774 1.00 32.21 N ATOM 1044 CA MET A 66 1.914 -3.928 -10.452 1.00 35.14 C ATOM 1045 C MET A 66 2.033 -2.654 -9.629 1.00 20.53 C ATOM 1046 O MET A 66 1.255 -1.717 -9.797 1.00 2.23 O ATOM 1047 CB MET A 66 1.063 -4.956 -9.701 1.00 41.04 C ATOM 1048 CG MET A 66 0.650 -6.150 -10.542 1.00 23.12 C ATOM 1049 SD MET A 66 -0.536 -7.220 -9.698 1.00 23.22 S ATOM 1050 CE MET A 66 0.423 -7.761 -8.286 1.00 22.33 C ATOM 0 H MET A 66 3.431 -5.384 -10.379 1.00 32.21 H new ATOM 0 HA MET A 66 1.418 -3.696 -11.395 1.00 35.14 H new ATOM 0 HB2 MET A 66 1.621 -5.311 -8.835 1.00 41.04 H new ATOM 0 HB3 MET A 66 0.167 -4.464 -9.323 1.00 41.04 H new ATOM 0 HG2 MET A 66 0.214 -5.798 -11.477 1.00 23.12 H new ATOM 0 HG3 MET A 66 1.536 -6.730 -10.802 1.00 23.12 H new ATOM 0 HE1 MET A 66 -0.223 -8.297 -7.591 1.00 22.33 H new ATOM 0 HE2 MET A 66 1.223 -8.422 -8.621 1.00 22.33 H new ATOM 0 HE3 MET A 66 0.854 -6.894 -7.786 1.00 22.33 H new ATOM 1060 N ALA A 67 3.016 -2.625 -8.750 1.00 4.30 N ATOM 1061 CA ALA A 67 3.265 -1.466 -7.919 1.00 43.33 C ATOM 1062 C ALA A 67 3.906 -0.344 -8.741 1.00 63.23 C ATOM 1063 O ALA A 67 3.651 0.825 -8.520 1.00 40.50 O ATOM 1064 CB ALA A 67 4.146 -1.847 -6.738 1.00 74.15 C ATOM 0 H ALA A 67 3.660 -3.400 -8.593 1.00 4.30 H new ATOM 0 HA ALA A 67 2.314 -1.099 -7.533 1.00 43.33 H new ATOM 0 HB1 ALA A 67 4.327 -0.967 -6.120 1.00 74.15 H new ATOM 0 HB2 ALA A 67 3.647 -2.612 -6.143 1.00 74.15 H new ATOM 0 HB3 ALA A 67 5.097 -2.235 -7.104 1.00 74.15 H new ATOM 1070 N LYS A 68 4.727 -0.713 -9.705 1.00 53.31 N ATOM 1071 CA LYS A 68 5.370 0.267 -10.574 1.00 22.13 C ATOM 1072 C LYS A 68 4.329 1.012 -11.399 1.00 41.55 C ATOM 1073 O LYS A 68 4.575 2.109 -11.886 1.00 51.15 O ATOM 1074 CB LYS A 68 6.394 -0.407 -11.488 1.00 5.01 C ATOM 1075 CG LYS A 68 7.540 -1.061 -10.739 1.00 12.41 C ATOM 1076 CD LYS A 68 8.543 -1.688 -11.688 1.00 75.51 C ATOM 1077 CE LYS A 68 9.654 -2.385 -10.927 1.00 64.21 C ATOM 1078 NZ LYS A 68 10.670 -2.966 -11.836 1.00 34.04 N ATOM 0 H LYS A 68 4.968 -1.683 -9.910 1.00 53.31 H new ATOM 0 HA LYS A 68 5.895 0.987 -9.946 1.00 22.13 H new ATOM 0 HB2 LYS A 68 5.889 -1.161 -12.092 1.00 5.01 H new ATOM 0 HB3 LYS A 68 6.798 0.335 -12.177 1.00 5.01 H new ATOM 0 HG2 LYS A 68 8.041 -0.318 -10.119 1.00 12.41 H new ATOM 0 HG3 LYS A 68 7.148 -1.825 -10.067 1.00 12.41 H new ATOM 0 HD2 LYS A 68 8.037 -2.404 -12.335 1.00 75.51 H new ATOM 0 HD3 LYS A 68 8.967 -0.919 -12.333 1.00 75.51 H new ATOM 0 HE2 LYS A 68 10.134 -1.674 -10.254 1.00 64.21 H new ATOM 0 HE3 LYS A 68 9.229 -3.174 -10.307 1.00 64.21 H new ATOM 0 HZ1 LYS A 68 11.411 -3.433 -11.275 1.00 34.04 H new ATOM 0 HZ2 LYS A 68 10.218 -3.663 -12.461 1.00 34.04 H new ATOM 0 HZ3 LYS A 68 11.095 -2.210 -12.410 1.00 34.04 H new ATOM 1092 N ALA A 69 3.162 0.404 -11.542 1.00 52.10 N ATOM 1093 CA ALA A 69 2.067 1.015 -12.263 1.00 15.24 C ATOM 1094 C ALA A 69 1.159 1.787 -11.307 1.00 52.12 C ATOM 1095 O ALA A 69 0.334 2.592 -11.732 1.00 42.51 O ATOM 1096 CB ALA A 69 1.273 -0.044 -13.010 1.00 12.23 C ATOM 0 H ALA A 69 2.952 -0.520 -11.163 1.00 52.10 H new ATOM 0 HA ALA A 69 2.479 1.718 -12.987 1.00 15.24 H new ATOM 0 HB1 ALA A 69 0.452 0.429 -13.548 1.00 12.23 H new ATOM 0 HB2 ALA A 69 1.925 -0.555 -13.719 1.00 12.23 H new ATOM 0 HB3 ALA A 69 0.872 -0.767 -12.299 1.00 12.23 H new ATOM 1102 N ASP A 70 1.329 1.552 -10.008 1.00 42.42 N ATOM 1103 CA ASP A 70 0.507 2.210 -8.993 1.00 20.14 C ATOM 1104 C ASP A 70 1.053 3.600 -8.665 1.00 23.33 C ATOM 1105 O ASP A 70 0.388 4.407 -8.019 1.00 25.14 O ATOM 1106 CB ASP A 70 0.366 1.322 -7.725 1.00 1.01 C ATOM 1107 CG ASP A 70 1.158 1.802 -6.505 1.00 74.33 C ATOM 1108 OD1 ASP A 70 2.327 1.408 -6.351 1.00 34.42 O ATOM 1109 OD2 ASP A 70 0.586 2.540 -5.679 1.00 11.31 O ATOM 0 H ASP A 70 2.028 0.911 -9.633 1.00 42.42 H new ATOM 0 HA ASP A 70 -0.495 2.346 -9.400 1.00 20.14 H new ATOM 0 HB2 ASP A 70 -0.689 1.266 -7.455 1.00 1.01 H new ATOM 0 HB3 ASP A 70 0.686 0.310 -7.972 1.00 1.01 H new ATOM 1114 N LYS A 71 2.260 3.885 -9.156 1.00 51.13 N ATOM 1115 CA LYS A 71 2.903 5.188 -8.944 1.00 61.51 C ATOM 1116 C LYS A 71 2.079 6.326 -9.573 1.00 32.25 C ATOM 1117 O LYS A 71 2.257 7.497 -9.246 1.00 44.02 O ATOM 1118 CB LYS A 71 4.332 5.187 -9.517 1.00 74.20 C ATOM 1119 CG LYS A 71 4.407 5.295 -11.030 1.00 32.02 C ATOM 1120 CD LYS A 71 5.843 5.186 -11.515 1.00 73.15 C ATOM 1121 CE LYS A 71 5.989 5.690 -12.941 1.00 52.44 C ATOM 1122 NZ LYS A 71 5.747 7.154 -13.034 1.00 32.13 N ATOM 0 H LYS A 71 2.816 3.230 -9.706 1.00 51.13 H new ATOM 0 HA LYS A 71 2.955 5.361 -7.869 1.00 61.51 H new ATOM 0 HB2 LYS A 71 4.886 6.017 -9.079 1.00 74.20 H new ATOM 0 HB3 LYS A 71 4.833 4.270 -9.206 1.00 74.20 H new ATOM 0 HG2 LYS A 71 3.806 4.508 -11.484 1.00 32.02 H new ATOM 0 HG3 LYS A 71 3.982 6.246 -11.351 1.00 32.02 H new ATOM 0 HD2 LYS A 71 6.495 5.760 -10.857 1.00 73.15 H new ATOM 0 HD3 LYS A 71 6.169 4.147 -11.460 1.00 73.15 H new ATOM 0 HE2 LYS A 71 6.990 5.463 -13.307 1.00 52.44 H new ATOM 0 HE3 LYS A 71 5.287 5.163 -13.587 1.00 52.44 H new ATOM 0 HZ1 LYS A 71 6.066 7.500 -13.961 1.00 32.13 H new ATOM 0 HZ2 LYS A 71 4.731 7.346 -12.923 1.00 32.13 H new ATOM 0 HZ3 LYS A 71 6.275 7.642 -12.282 1.00 32.13 H new ATOM 1136 N ALA A 72 1.148 5.955 -10.429 1.00 63.03 N ATOM 1137 CA ALA A 72 0.300 6.912 -11.122 1.00 43.32 C ATOM 1138 C ALA A 72 -0.740 7.510 -10.174 1.00 72.43 C ATOM 1139 O ALA A 72 -1.428 8.474 -10.514 1.00 64.32 O ATOM 1140 CB ALA A 72 -0.386 6.248 -12.305 1.00 31.54 C ATOM 0 H ALA A 72 0.956 4.982 -10.666 1.00 63.03 H new ATOM 0 HA ALA A 72 0.931 7.722 -11.488 1.00 43.32 H new ATOM 0 HB1 ALA A 72 -1.018 6.976 -12.815 1.00 31.54 H new ATOM 0 HB2 ALA A 72 0.367 5.872 -12.998 1.00 31.54 H new ATOM 0 HB3 ALA A 72 -1.000 5.419 -11.952 1.00 31.54 H new ATOM 1146 N ARG A 73 -0.834 6.941 -8.979 1.00 11.21 N ATOM 1147 CA ARG A 73 -1.830 7.365 -8.010 1.00 34.34 C ATOM 1148 C ARG A 73 -1.395 8.642 -7.289 1.00 52.22 C ATOM 1149 O ARG A 73 -2.225 9.483 -6.958 1.00 40.02 O ATOM 1150 CB ARG A 73 -2.107 6.241 -6.994 1.00 65.41 C ATOM 1151 CG ARG A 73 -1.143 6.203 -5.811 1.00 73.44 C ATOM 1152 CD ARG A 73 -1.177 4.862 -5.104 1.00 23.15 C ATOM 1153 NE ARG A 73 -2.538 4.402 -4.841 1.00 34.00 N ATOM 1154 CZ ARG A 73 -2.916 3.123 -4.902 1.00 15.41 C ATOM 1155 NH1 ARG A 73 -2.027 2.175 -5.184 1.00 31.23 N ATOM 1156 NH2 ARG A 73 -4.182 2.790 -4.679 1.00 71.12 N ATOM 0 H ARG A 73 -0.230 6.183 -8.659 1.00 11.21 H new ATOM 0 HA ARG A 73 -2.751 7.583 -8.551 1.00 34.34 H new ATOM 0 HB2 ARG A 73 -3.123 6.354 -6.615 1.00 65.41 H new ATOM 0 HB3 ARG A 73 -2.065 5.283 -7.511 1.00 65.41 H new ATOM 0 HG2 ARG A 73 -0.130 6.405 -6.160 1.00 73.44 H new ATOM 0 HG3 ARG A 73 -1.401 6.993 -5.106 1.00 73.44 H new ATOM 0 HD2 ARG A 73 -0.658 4.121 -5.712 1.00 23.15 H new ATOM 0 HD3 ARG A 73 -0.634 4.938 -4.162 1.00 23.15 H new ATOM 0 HE ARG A 73 -3.241 5.099 -4.596 1.00 34.00 H new ATOM 0 HH11 ARG A 73 -1.053 2.424 -5.355 1.00 31.23 H new ATOM 0 HH12 ARG A 73 -2.319 1.199 -5.230 1.00 31.23 H new ATOM 0 HH21 ARG A 73 -4.868 3.512 -4.460 1.00 71.12 H new ATOM 0 HH22 ARG A 73 -4.468 1.812 -4.726 1.00 71.12 H new ATOM 1170 N TYR A 74 -0.089 8.796 -7.062 1.00 32.43 N ATOM 1171 CA TYR A 74 0.403 9.961 -6.338 1.00 13.41 C ATOM 1172 C TYR A 74 0.864 11.050 -7.287 1.00 11.42 C ATOM 1173 O TYR A 74 0.883 12.223 -6.919 1.00 53.42 O ATOM 1174 CB TYR A 74 1.527 9.590 -5.353 1.00 64.10 C ATOM 1175 CG TYR A 74 2.859 9.251 -5.995 1.00 0.02 C ATOM 1176 CD1 TYR A 74 3.813 10.237 -6.229 1.00 70.25 C ATOM 1177 CD2 TYR A 74 3.166 7.952 -6.353 1.00 60.35 C ATOM 1178 CE1 TYR A 74 5.027 9.933 -6.805 1.00 62.12 C ATOM 1179 CE2 TYR A 74 4.380 7.640 -6.929 1.00 45.44 C ATOM 1180 CZ TYR A 74 5.306 8.632 -7.152 1.00 23.23 C ATOM 1181 OH TYR A 74 6.512 8.323 -7.733 1.00 52.10 O ATOM 0 H TYR A 74 0.632 8.141 -7.364 1.00 32.43 H new ATOM 0 HA TYR A 74 -0.434 10.348 -5.757 1.00 13.41 H new ATOM 0 HB2 TYR A 74 1.674 10.422 -4.664 1.00 64.10 H new ATOM 0 HB3 TYR A 74 1.201 8.737 -4.758 1.00 64.10 H new ATOM 0 HD1 TYR A 74 3.598 11.259 -5.954 1.00 70.25 H new ATOM 0 HD2 TYR A 74 2.444 7.168 -6.179 1.00 60.35 H new ATOM 0 HE1 TYR A 74 5.755 10.711 -6.983 1.00 62.12 H new ATOM 0 HE2 TYR A 74 4.603 6.620 -7.204 1.00 45.44 H new ATOM 0 HH TYR A 74 6.550 7.361 -7.915 1.00 52.10 H new ATOM 1191 N GLU A 75 1.249 10.656 -8.506 1.00 34.11 N ATOM 1192 CA GLU A 75 1.686 11.618 -9.510 1.00 21.33 C ATOM 1193 C GLU A 75 0.622 12.689 -9.714 1.00 10.51 C ATOM 1194 O GLU A 75 0.850 13.860 -9.402 1.00 15.15 O ATOM 1195 CB GLU A 75 2.014 10.924 -10.831 1.00 24.12 C ATOM 1196 CG GLU A 75 3.250 10.038 -10.769 1.00 31.04 C ATOM 1197 CD GLU A 75 3.624 9.467 -12.118 1.00 61.44 C ATOM 1198 OE1 GLU A 75 4.117 10.233 -12.978 1.00 0.11 O ATOM 1199 OE2 GLU A 75 3.437 8.253 -12.333 1.00 72.01 O ATOM 0 H GLU A 75 1.265 9.684 -8.815 1.00 34.11 H new ATOM 0 HA GLU A 75 2.597 12.096 -9.150 1.00 21.33 H new ATOM 0 HB2 GLU A 75 1.160 10.319 -11.135 1.00 24.12 H new ATOM 0 HB3 GLU A 75 2.159 11.681 -11.602 1.00 24.12 H new ATOM 0 HG2 GLU A 75 4.088 10.616 -10.378 1.00 31.04 H new ATOM 0 HG3 GLU A 75 3.072 9.221 -10.069 1.00 31.04 H new ATOM 1206 N ARG A 76 -0.536 12.285 -10.252 1.00 72.02 N ATOM 1207 CA ARG A 76 -1.685 13.185 -10.413 1.00 21.00 C ATOM 1208 C ARG A 76 -1.961 14.018 -9.149 1.00 45.22 C ATOM 1209 O ARG A 76 -2.325 15.187 -9.244 1.00 71.15 O ATOM 1210 CB ARG A 76 -2.945 12.393 -10.800 1.00 74.32 C ATOM 1211 CG ARG A 76 -3.414 11.401 -9.742 1.00 65.13 C ATOM 1212 CD ARG A 76 -4.725 10.741 -10.136 1.00 62.33 C ATOM 1213 NE ARG A 76 -5.784 11.720 -10.391 1.00 64.14 N ATOM 1214 CZ ARG A 76 -6.965 11.423 -10.942 1.00 64.10 C ATOM 1215 NH1 ARG A 76 -7.272 10.161 -11.229 1.00 13.41 N ATOM 1216 NH2 ARG A 76 -7.843 12.387 -11.189 1.00 3.52 N ATOM 0 H ARG A 76 -0.702 11.335 -10.585 1.00 72.02 H new ATOM 0 HA ARG A 76 -1.430 13.878 -11.215 1.00 21.00 H new ATOM 0 HB2 ARG A 76 -3.753 13.096 -11.005 1.00 74.32 H new ATOM 0 HB3 ARG A 76 -2.750 11.853 -11.726 1.00 74.32 H new ATOM 0 HG2 ARG A 76 -2.651 10.637 -9.595 1.00 65.13 H new ATOM 0 HG3 ARG A 76 -3.537 11.916 -8.789 1.00 65.13 H new ATOM 0 HD2 ARG A 76 -4.571 10.135 -11.029 1.00 62.33 H new ATOM 0 HD3 ARG A 76 -5.042 10.064 -9.342 1.00 62.33 H new ATOM 0 HE ARG A 76 -5.609 12.691 -10.131 1.00 64.14 H new ATOM 0 HH11 ARG A 76 -6.605 9.416 -11.029 1.00 13.41 H new ATOM 0 HH12 ARG A 76 -8.174 9.939 -11.649 1.00 13.41 H new ATOM 0 HH21 ARG A 76 -7.617 13.354 -10.958 1.00 3.52 H new ATOM 0 HH22 ARG A 76 -8.744 12.160 -11.609 1.00 3.52 H new ATOM 1230 N GLU A 77 -1.783 13.414 -7.981 1.00 63.13 N ATOM 1231 CA GLU A 77 -2.020 14.099 -6.716 1.00 54.12 C ATOM 1232 C GLU A 77 -1.027 15.232 -6.494 1.00 63.42 C ATOM 1233 O GLU A 77 -1.417 16.379 -6.318 1.00 63.12 O ATOM 1234 CB GLU A 77 -1.942 13.112 -5.556 1.00 62.10 C ATOM 1235 CG GLU A 77 -3.111 12.157 -5.482 1.00 0.44 C ATOM 1236 CD GLU A 77 -4.373 12.824 -4.990 1.00 21.42 C ATOM 1237 OE1 GLU A 77 -5.036 13.527 -5.781 1.00 74.15 O ATOM 1238 OE2 GLU A 77 -4.712 12.644 -3.803 1.00 50.21 O ATOM 0 H GLU A 77 -1.474 12.447 -7.883 1.00 63.13 H new ATOM 0 HA GLU A 77 -3.020 14.530 -6.761 1.00 54.12 H new ATOM 0 HB2 GLU A 77 -1.021 12.536 -5.644 1.00 62.10 H new ATOM 0 HB3 GLU A 77 -1.882 13.670 -4.621 1.00 62.10 H new ATOM 0 HG2 GLU A 77 -3.290 11.731 -6.469 1.00 0.44 H new ATOM 0 HG3 GLU A 77 -2.859 11.330 -4.818 1.00 0.44 H new ATOM 1245 N MET A 78 0.250 14.910 -6.527 1.00 22.12 N ATOM 1246 CA MET A 78 1.289 15.894 -6.260 1.00 5.14 C ATOM 1247 C MET A 78 1.316 16.989 -7.324 1.00 63.33 C ATOM 1248 O MET A 78 1.535 18.156 -7.013 1.00 52.04 O ATOM 1249 CB MET A 78 2.657 15.216 -6.150 1.00 51.24 C ATOM 1250 CG MET A 78 3.783 16.169 -5.791 1.00 20.55 C ATOM 1251 SD MET A 78 5.333 15.319 -5.438 1.00 54.52 S ATOM 1252 CE MET A 78 6.399 16.715 -5.090 1.00 31.33 C ATOM 0 H MET A 78 0.598 13.974 -6.736 1.00 22.12 H new ATOM 0 HA MET A 78 1.056 16.368 -5.307 1.00 5.14 H new ATOM 0 HB2 MET A 78 2.604 14.430 -5.396 1.00 51.24 H new ATOM 0 HB3 MET A 78 2.890 14.733 -7.099 1.00 51.24 H new ATOM 0 HG2 MET A 78 3.937 16.868 -6.613 1.00 20.55 H new ATOM 0 HG3 MET A 78 3.491 16.758 -4.922 1.00 20.55 H new ATOM 0 HE1 MET A 78 7.401 16.357 -4.852 1.00 31.33 H new ATOM 0 HE2 MET A 78 6.444 17.365 -5.964 1.00 31.33 H new ATOM 0 HE3 MET A 78 6.002 17.274 -4.242 1.00 31.33 H new ATOM 1262 N LYS A 79 1.079 16.609 -8.571 1.00 11.40 N ATOM 1263 CA LYS A 79 1.101 17.572 -9.670 1.00 55.21 C ATOM 1264 C LYS A 79 -0.053 18.582 -9.569 1.00 55.20 C ATOM 1265 O LYS A 79 0.091 19.738 -9.975 1.00 21.23 O ATOM 1266 CB LYS A 79 1.126 16.860 -11.045 1.00 63.11 C ATOM 1267 CG LYS A 79 -0.156 16.131 -11.432 1.00 24.31 C ATOM 1268 CD LYS A 79 -1.116 17.040 -12.182 1.00 13.41 C ATOM 1269 CE LYS A 79 -2.418 16.333 -12.509 1.00 64.53 C ATOM 1270 NZ LYS A 79 -3.328 17.193 -13.303 1.00 50.13 N ATOM 0 H LYS A 79 0.871 15.650 -8.849 1.00 11.40 H new ATOM 0 HA LYS A 79 2.026 18.142 -9.583 1.00 55.21 H new ATOM 0 HB2 LYS A 79 1.348 17.600 -11.814 1.00 63.11 H new ATOM 0 HB3 LYS A 79 1.946 16.142 -11.048 1.00 63.11 H new ATOM 0 HG2 LYS A 79 0.089 15.269 -12.053 1.00 24.31 H new ATOM 0 HG3 LYS A 79 -0.643 15.749 -10.534 1.00 24.31 H new ATOM 0 HD2 LYS A 79 -1.324 17.925 -11.581 1.00 13.41 H new ATOM 0 HD3 LYS A 79 -0.647 17.383 -13.104 1.00 13.41 H new ATOM 0 HE2 LYS A 79 -2.206 15.419 -13.064 1.00 64.53 H new ATOM 0 HE3 LYS A 79 -2.913 16.037 -11.584 1.00 64.53 H new ATOM 0 HZ1 LYS A 79 -4.206 16.674 -13.506 1.00 50.13 H new ATOM 0 HZ2 LYS A 79 -3.551 18.054 -12.763 1.00 50.13 H new ATOM 0 HZ3 LYS A 79 -2.866 17.455 -14.197 1.00 50.13 H new ATOM 1284 N THR A 80 -1.186 18.155 -9.014 1.00 71.32 N ATOM 1285 CA THR A 80 -2.334 19.045 -8.877 1.00 21.24 C ATOM 1286 C THR A 80 -2.307 19.756 -7.520 1.00 4.43 C ATOM 1287 O THR A 80 -3.003 20.753 -7.312 1.00 71.42 O ATOM 1288 CB THR A 80 -3.682 18.284 -9.056 1.00 31.20 C ATOM 1289 OG1 THR A 80 -4.759 19.215 -9.246 1.00 24.24 O ATOM 1290 CG2 THR A 80 -3.991 17.412 -7.845 1.00 70.03 C ATOM 0 H THR A 80 -1.332 17.211 -8.657 1.00 71.32 H new ATOM 0 HA THR A 80 -2.263 19.789 -9.671 1.00 21.24 H new ATOM 0 HB THR A 80 -3.583 17.646 -9.934 1.00 31.20 H new ATOM 0 HG1 THR A 80 -4.602 20.013 -8.699 1.00 24.24 H new ATOM 0 HG21 THR A 80 -4.938 16.895 -8.001 1.00 70.03 H new ATOM 0 HG22 THR A 80 -3.195 16.680 -7.711 1.00 70.03 H new ATOM 0 HG23 THR A 80 -4.062 18.037 -6.955 1.00 70.03 H new ATOM 1298 N TYR A 81 -1.497 19.246 -6.613 1.00 70.11 N ATOM 1299 CA TYR A 81 -1.365 19.823 -5.294 1.00 4.40 C ATOM 1300 C TYR A 81 -0.276 20.884 -5.303 1.00 32.42 C ATOM 1301 O TYR A 81 0.730 20.742 -5.997 1.00 41.34 O ATOM 1302 CB TYR A 81 -1.031 18.726 -4.267 1.00 21.22 C ATOM 1303 CG TYR A 81 -0.963 19.208 -2.833 1.00 53.22 C ATOM 1304 CD1 TYR A 81 -2.114 19.330 -2.068 1.00 13.13 C ATOM 1305 CD2 TYR A 81 0.252 19.539 -2.244 1.00 1.41 C ATOM 1306 CE1 TYR A 81 -2.058 19.767 -0.760 1.00 0.44 C ATOM 1307 CE2 TYR A 81 0.316 19.977 -0.936 1.00 15.41 C ATOM 1308 CZ TYR A 81 -0.842 20.089 -0.199 1.00 53.24 C ATOM 1309 OH TYR A 81 -0.785 20.531 1.105 1.00 41.33 O ATOM 0 H TYR A 81 -0.915 18.423 -6.771 1.00 70.11 H new ATOM 0 HA TYR A 81 -2.310 20.288 -5.012 1.00 4.40 H new ATOM 0 HB2 TYR A 81 -1.782 17.939 -4.337 1.00 21.22 H new ATOM 0 HB3 TYR A 81 -0.074 18.277 -4.532 1.00 21.22 H new ATOM 0 HD1 TYR A 81 -3.070 19.079 -2.503 1.00 13.13 H new ATOM 0 HD2 TYR A 81 1.162 19.452 -2.820 1.00 1.41 H new ATOM 0 HE1 TYR A 81 -2.964 19.856 -0.179 1.00 0.44 H new ATOM 0 HE2 TYR A 81 1.268 20.230 -0.494 1.00 15.41 H new ATOM 0 HH TYR A 81 0.147 20.714 1.348 1.00 41.33 H new ATOM 1319 N ILE A 82 -0.485 21.946 -4.557 1.00 44.32 N ATOM 1320 CA ILE A 82 0.495 23.008 -4.454 1.00 20.13 C ATOM 1321 C ILE A 82 1.269 22.870 -3.147 1.00 14.22 C ATOM 1322 O ILE A 82 0.775 23.251 -2.075 1.00 21.12 O ATOM 1323 CB ILE A 82 -0.165 24.409 -4.525 1.00 4.23 C ATOM 1324 CG1 ILE A 82 -0.964 24.563 -5.829 1.00 4.24 C ATOM 1325 CG2 ILE A 82 0.887 25.510 -4.407 1.00 3.32 C ATOM 1326 CD1 ILE A 82 -0.135 24.386 -7.089 1.00 12.53 C ATOM 0 H ILE A 82 -1.331 22.099 -4.008 1.00 44.32 H new ATOM 0 HA ILE A 82 1.175 22.916 -5.301 1.00 20.13 H new ATOM 0 HB ILE A 82 -0.853 24.505 -3.685 1.00 4.23 H new ATOM 0 HG12 ILE A 82 -1.774 23.834 -5.834 1.00 4.24 H new ATOM 0 HG13 ILE A 82 -1.425 25.551 -5.846 1.00 4.24 H new ATOM 0 HG21 ILE A 82 0.401 26.484 -4.459 1.00 3.32 H new ATOM 0 HG22 ILE A 82 1.408 25.415 -3.454 1.00 3.32 H new ATOM 0 HG23 ILE A 82 1.604 25.417 -5.223 1.00 3.32 H new ATOM 0 HD11 ILE A 82 -0.773 24.510 -7.964 1.00 12.53 H new ATOM 0 HD12 ILE A 82 0.659 25.132 -7.110 1.00 12.53 H new ATOM 0 HD13 ILE A 82 0.304 23.388 -7.098 1.00 12.53 H new ATOM 1338 N PRO A 83 2.477 22.290 -3.205 1.00 22.23 N ATOM 1339 CA PRO A 83 3.304 22.076 -2.033 1.00 24.05 C ATOM 1340 C PRO A 83 3.996 23.356 -1.580 1.00 64.30 C ATOM 1341 O PRO A 83 4.667 24.027 -2.372 1.00 74.24 O ATOM 1342 CB PRO A 83 4.347 21.036 -2.499 1.00 14.31 C ATOM 1343 CG PRO A 83 3.955 20.663 -3.896 1.00 34.22 C ATOM 1344 CD PRO A 83 3.132 21.796 -4.417 1.00 14.03 C ATOM 0 HA PRO A 83 2.715 21.745 -1.177 1.00 24.05 H new ATOM 0 HB2 PRO A 83 5.354 21.453 -2.473 1.00 14.31 H new ATOM 0 HB3 PRO A 83 4.347 20.163 -1.847 1.00 14.31 H new ATOM 0 HG2 PRO A 83 4.836 20.504 -4.518 1.00 34.22 H new ATOM 0 HG3 PRO A 83 3.387 19.733 -3.905 1.00 34.22 H new ATOM 0 HD2 PRO A 83 3.747 22.563 -4.888 1.00 14.03 H new ATOM 0 HD3 PRO A 83 2.410 21.464 -5.163 1.00 14.03 H new