USER MOD reduce.3.24.130724 H: found=0, std=0, add=625, rem=0, adj=27 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 Single : A 10 LYS NZ :NH3+ -163:sc= -0.0526 (180deg=-0.319) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -131:sc= 0.045 (180deg=-1.35!) USER MOD Single : A 16 MET CE :methyl 157:sc= -0.237 (180deg=-0.987) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 139:sc= 1.21 USER MOD Single : A 19 TYR OH : rot -115:sc= -1.24! USER MOD Single : A 24 GLN :FLIP amide:sc= -1.1 F(o=-2.3!,f=-1.1) USER MOD Single : A 25 THR OG1 : rot 78:sc= 1.2 USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 168:sc= -0.0238 (180deg=-0.217) USER MOD Single : A 32 LYS NZ :NH3+ 166:sc= -0.0265 (180deg=-0.3) USER MOD Single : A 33 LYS NZ :NH3+ 166:sc= -0.021 (180deg=-0.191) USER MOD Single : A 34 HIS : no HD1:sc= -0.0222 X(o=-0.022,f=-0.022) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.143 K(o=-0.14,f=-3.8!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 64:sc= 1.23 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -161:sc= 1.29 (180deg=1.22) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot -95:sc= 0.264 USER MOD Single : A 55 MET CE :methyl -152:sc= -0.827 (180deg=-2.27) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 MET CE :methyl -175:sc= -0.952 (180deg=-0.971) USER MOD Single : A 68 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0918) USER MOD Single : A 71 LYS NZ :NH3+ 160:sc= 1.06 (180deg=-0.162) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 78 MET CE :methyl 137:sc= -0.241 (180deg=-0.996) USER MOD Single : A 79 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0738) USER MOD Single : A 80 THR OG1 : rot -35:sc= 0.459 USER MOD Single : A 81 TYR OH : rot 165:sc= -0.233 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 1.563 18.255 6.938 1.00 53.30 N ATOM 105 CA PRO A 9 1.445 18.491 5.498 1.00 54.43 C ATOM 106 C PRO A 9 0.760 17.332 4.781 1.00 61.23 C ATOM 107 O PRO A 9 1.080 16.162 5.018 1.00 60.11 O ATOM 108 CB PRO A 9 2.901 18.638 5.022 1.00 54.01 C ATOM 109 CG PRO A 9 3.734 18.059 6.114 1.00 1.12 C ATOM 110 CD PRO A 9 2.965 18.265 7.387 1.00 34.23 C ATOM 0 HA PRO A 9 0.833 19.366 5.281 1.00 54.43 H new ATOM 0 HB2 PRO A 9 3.062 18.110 4.082 1.00 54.01 H new ATOM 0 HB3 PRO A 9 3.154 19.684 4.847 1.00 54.01 H new ATOM 0 HG2 PRO A 9 3.921 16.999 5.940 1.00 1.12 H new ATOM 0 HG3 PRO A 9 4.706 18.550 6.163 1.00 1.12 H new ATOM 0 HD2 PRO A 9 3.162 17.473 8.109 1.00 34.23 H new ATOM 0 HD3 PRO A 9 3.227 19.207 7.868 1.00 34.23 H new ATOM 118 N LYS A 10 -0.173 17.660 3.897 1.00 32.33 N ATOM 119 CA LYS A 10 -0.931 16.651 3.165 1.00 22.33 C ATOM 120 C LYS A 10 -0.200 16.229 1.898 1.00 45.25 C ATOM 121 O LYS A 10 -0.787 15.589 1.024 1.00 41.24 O ATOM 122 CB LYS A 10 -2.336 17.168 2.803 1.00 24.40 C ATOM 123 CG LYS A 10 -3.320 17.259 3.969 1.00 51.43 C ATOM 124 CD LYS A 10 -2.922 18.322 4.981 1.00 71.51 C ATOM 125 CE LYS A 10 -3.996 18.504 6.042 1.00 10.34 C ATOM 126 NZ LYS A 10 -5.251 19.050 5.465 1.00 1.11 N ATOM 0 H LYS A 10 -0.425 18.622 3.668 1.00 32.33 H new ATOM 0 HA LYS A 10 -1.032 15.784 3.818 1.00 22.33 H new ATOM 0 HB2 LYS A 10 -2.237 18.157 2.355 1.00 24.40 H new ATOM 0 HB3 LYS A 10 -2.761 16.514 2.041 1.00 24.40 H new ATOM 0 HG2 LYS A 10 -4.315 17.482 3.585 1.00 51.43 H new ATOM 0 HG3 LYS A 10 -3.380 16.291 4.467 1.00 51.43 H new ATOM 0 HD2 LYS A 10 -1.982 18.041 5.456 1.00 71.51 H new ATOM 0 HD3 LYS A 10 -2.750 19.269 4.469 1.00 71.51 H new ATOM 0 HE2 LYS A 10 -4.202 17.546 6.520 1.00 10.34 H new ATOM 0 HE3 LYS A 10 -3.630 19.176 6.819 1.00 10.34 H new ATOM 0 HZ1 LYS A 10 -5.848 19.428 6.228 1.00 1.11 H new ATOM 0 HZ2 LYS A 10 -5.022 19.812 4.795 1.00 1.11 H new ATOM 0 HZ3 LYS A 10 -5.762 18.293 4.968 1.00 1.11 H new ATOM 140 N LYS A 11 1.077 16.589 1.803 1.00 42.23 N ATOM 141 CA LYS A 11 1.891 16.227 0.654 1.00 65.32 C ATOM 142 C LYS A 11 1.973 14.715 0.533 1.00 30.31 C ATOM 143 O LYS A 11 2.465 14.045 1.446 1.00 52.44 O ATOM 144 CB LYS A 11 3.307 16.802 0.782 1.00 61.11 C ATOM 145 CG LYS A 11 4.212 16.441 -0.392 1.00 62.22 C ATOM 146 CD LYS A 11 5.675 16.727 -0.095 1.00 4.41 C ATOM 147 CE LYS A 11 6.566 16.285 -1.250 1.00 33.02 C ATOM 148 NZ LYS A 11 8.008 16.382 -0.912 1.00 0.42 N ATOM 0 H LYS A 11 1.569 17.133 2.512 1.00 42.23 H new ATOM 0 HA LYS A 11 1.422 16.644 -0.237 1.00 65.32 H new ATOM 0 HB2 LYS A 11 3.245 17.887 0.864 1.00 61.11 H new ATOM 0 HB3 LYS A 11 3.758 16.438 1.705 1.00 61.11 H new ATOM 0 HG2 LYS A 11 4.091 15.384 -0.631 1.00 62.22 H new ATOM 0 HG3 LYS A 11 3.904 17.004 -1.273 1.00 62.22 H new ATOM 0 HD2 LYS A 11 5.811 17.793 0.086 1.00 4.41 H new ATOM 0 HD3 LYS A 11 5.972 16.209 0.817 1.00 4.41 H new ATOM 0 HE2 LYS A 11 6.326 15.257 -1.519 1.00 33.02 H new ATOM 0 HE3 LYS A 11 6.357 16.901 -2.125 1.00 33.02 H new ATOM 0 HZ1 LYS A 11 8.577 16.072 -1.725 1.00 0.42 H new ATOM 0 HZ2 LYS A 11 8.245 17.368 -0.680 1.00 0.42 H new ATOM 0 HZ3 LYS A 11 8.214 15.774 -0.094 1.00 0.42 H new ATOM 162 N PRO A 12 1.476 14.152 -0.575 1.00 30.35 N ATOM 163 CA PRO A 12 1.523 12.718 -0.796 1.00 71.12 C ATOM 164 C PRO A 12 2.959 12.223 -0.879 1.00 43.32 C ATOM 165 O PRO A 12 3.720 12.640 -1.750 1.00 45.04 O ATOM 166 CB PRO A 12 0.810 12.524 -2.145 1.00 54.21 C ATOM 167 CG PRO A 12 0.046 13.785 -2.366 1.00 42.33 C ATOM 168 CD PRO A 12 0.831 14.864 -1.689 1.00 0.23 C ATOM 0 HA PRO A 12 1.056 12.160 0.016 1.00 71.12 H new ATOM 0 HB2 PRO A 12 1.526 12.351 -2.948 1.00 54.21 H new ATOM 0 HB3 PRO A 12 0.146 11.660 -2.119 1.00 54.21 H new ATOM 0 HG2 PRO A 12 -0.066 13.992 -3.430 1.00 42.33 H new ATOM 0 HG3 PRO A 12 -0.958 13.712 -1.948 1.00 42.33 H new ATOM 0 HD2 PRO A 12 1.564 15.312 -2.360 1.00 0.23 H new ATOM 0 HD3 PRO A 12 0.188 15.670 -1.335 1.00 0.23 H new ATOM 176 N ARG A 13 3.326 11.348 0.032 1.00 4.13 N ATOM 177 CA ARG A 13 4.666 10.796 0.055 1.00 70.12 C ATOM 178 C ARG A 13 4.759 9.622 -0.898 1.00 45.34 C ATOM 179 O ARG A 13 5.841 9.271 -1.373 1.00 60.32 O ATOM 180 CB ARG A 13 5.058 10.374 1.480 1.00 72.32 C ATOM 181 CG ARG A 13 4.115 9.361 2.111 1.00 2.21 C ATOM 182 CD ARG A 13 4.526 9.036 3.534 1.00 34.11 C ATOM 183 NE ARG A 13 3.607 8.092 4.170 1.00 2.40 N ATOM 184 CZ ARG A 13 3.506 7.906 5.490 1.00 30.31 C ATOM 185 NH1 ARG A 13 4.291 8.579 6.328 1.00 12.24 N ATOM 186 NH2 ARG A 13 2.628 7.038 5.970 1.00 61.15 N ATOM 0 H ARG A 13 2.713 11.001 0.770 1.00 4.13 H new ATOM 0 HA ARG A 13 5.366 11.566 -0.270 1.00 70.12 H new ATOM 0 HB2 ARG A 13 6.064 9.954 1.459 1.00 72.32 H new ATOM 0 HB3 ARG A 13 5.096 11.261 2.112 1.00 72.32 H new ATOM 0 HG2 ARG A 13 3.099 9.754 2.105 1.00 2.21 H new ATOM 0 HG3 ARG A 13 4.107 8.448 1.515 1.00 2.21 H new ATOM 0 HD2 ARG A 13 5.532 8.617 3.534 1.00 34.11 H new ATOM 0 HD3 ARG A 13 4.563 9.955 4.119 1.00 34.11 H new ATOM 0 HE ARG A 13 3.002 7.538 3.565 1.00 2.40 H new ATOM 0 HH11 ARG A 13 4.975 9.242 5.964 1.00 12.24 H new ATOM 0 HH12 ARG A 13 4.208 8.432 7.334 1.00 12.24 H new ATOM 0 HH21 ARG A 13 2.030 6.512 5.333 1.00 61.15 H new ATOM 0 HH22 ARG A 13 2.550 6.895 6.977 1.00 61.15 H new ATOM 200 N GLY A 14 3.616 9.023 -1.179 1.00 10.32 N ATOM 201 CA GLY A 14 3.581 7.918 -2.085 1.00 10.11 C ATOM 202 C GLY A 14 2.506 6.918 -1.751 1.00 71.21 C ATOM 203 O GLY A 14 1.449 7.271 -1.219 1.00 42.05 O ATOM 0 H GLY A 14 2.712 9.290 -0.790 1.00 10.32 H new ATOM 0 HA2 GLY A 14 3.422 8.290 -3.097 1.00 10.11 H new ATOM 0 HA3 GLY A 14 4.550 7.418 -2.078 1.00 10.11 H new ATOM 207 N LYS A 15 2.778 5.675 -2.063 1.00 52.22 N ATOM 208 CA LYS A 15 1.848 4.592 -1.831 1.00 22.03 C ATOM 209 C LYS A 15 2.582 3.429 -1.186 1.00 74.32 C ATOM 210 O LYS A 15 3.745 3.565 -0.802 1.00 34.14 O ATOM 211 CB LYS A 15 1.245 4.145 -3.161 1.00 64.42 C ATOM 212 CG LYS A 15 2.269 3.559 -4.111 1.00 71.41 C ATOM 213 CD LYS A 15 1.641 3.122 -5.410 1.00 44.41 C ATOM 214 CE LYS A 15 2.608 2.289 -6.220 1.00 0.42 C ATOM 215 NZ LYS A 15 2.943 1.016 -5.532 1.00 3.13 N ATOM 0 H LYS A 15 3.657 5.382 -2.489 1.00 52.22 H new ATOM 0 HA LYS A 15 1.050 4.930 -1.169 1.00 22.03 H new ATOM 0 HB2 LYS A 15 0.469 3.404 -2.970 1.00 64.42 H new ATOM 0 HB3 LYS A 15 0.761 4.997 -3.638 1.00 64.42 H new ATOM 0 HG2 LYS A 15 3.043 4.299 -4.312 1.00 71.41 H new ATOM 0 HG3 LYS A 15 2.758 2.707 -3.639 1.00 71.41 H new ATOM 0 HD2 LYS A 15 0.739 2.545 -5.207 1.00 44.41 H new ATOM 0 HD3 LYS A 15 1.338 3.997 -5.985 1.00 44.41 H new ATOM 0 HE2 LYS A 15 2.173 2.072 -7.196 1.00 0.42 H new ATOM 0 HE3 LYS A 15 3.520 2.859 -6.397 1.00 0.42 H new ATOM 0 HZ1 LYS A 15 3.975 0.888 -5.522 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 2.589 1.046 -4.555 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 2.500 0.222 -6.037 1.00 3.13 H new ATOM 229 N MET A 16 1.917 2.284 -1.073 1.00 64.45 N ATOM 230 CA MET A 16 2.530 1.102 -0.498 1.00 74.21 C ATOM 231 C MET A 16 3.453 0.447 -1.521 1.00 13.53 C ATOM 232 O MET A 16 3.330 0.687 -2.735 1.00 44.22 O ATOM 233 CB MET A 16 1.463 0.090 -0.057 1.00 51.02 C ATOM 234 CG MET A 16 0.271 0.690 0.681 1.00 61.14 C ATOM 235 SD MET A 16 -0.892 1.529 -0.427 1.00 64.42 S ATOM 236 CE MET A 16 -1.441 0.162 -1.454 1.00 4.21 C ATOM 0 H MET A 16 0.951 2.154 -1.374 1.00 64.45 H new ATOM 0 HA MET A 16 3.105 1.409 0.376 1.00 74.21 H new ATOM 0 HB2 MET A 16 1.098 -0.437 -0.938 1.00 51.02 H new ATOM 0 HB3 MET A 16 1.933 -0.653 0.587 1.00 51.02 H new ATOM 0 HG2 MET A 16 -0.253 -0.100 1.219 1.00 61.14 H new ATOM 0 HG3 MET A 16 0.631 1.399 1.427 1.00 61.14 H new ATOM 0 HE1 MET A 16 -2.413 0.400 -1.887 1.00 4.21 H new ATOM 0 HE2 MET A 16 -0.719 -0.006 -2.253 1.00 4.21 H new ATOM 0 HE3 MET A 16 -1.525 -0.739 -0.846 1.00 4.21 H new ATOM 246 N SER A 17 4.360 -0.377 -1.043 1.00 21.23 N ATOM 247 CA SER A 17 5.304 -1.060 -1.899 1.00 74.55 C ATOM 248 C SER A 17 4.756 -2.414 -2.364 1.00 33.14 C ATOM 249 O SER A 17 3.570 -2.709 -2.183 1.00 55.23 O ATOM 250 CB SER A 17 6.624 -1.235 -1.159 1.00 15.11 C ATOM 251 OG SER A 17 7.141 0.027 -0.761 1.00 51.24 O ATOM 0 H SER A 17 4.463 -0.592 -0.051 1.00 21.23 H new ATOM 0 HA SER A 17 5.470 -0.455 -2.790 1.00 74.55 H new ATOM 0 HB2 SER A 17 6.476 -1.867 -0.283 1.00 15.11 H new ATOM 0 HB3 SER A 17 7.343 -1.743 -1.801 1.00 15.11 H new ATOM 0 HG SER A 17 7.988 -0.102 -0.285 1.00 51.24 H new ATOM 257 N SER A 18 5.622 -3.230 -2.956 1.00 32.32 N ATOM 258 CA SER A 18 5.251 -4.537 -3.482 1.00 71.45 C ATOM 259 C SER A 18 4.735 -5.467 -2.389 1.00 41.30 C ATOM 260 O SER A 18 3.880 -6.316 -2.650 1.00 70.11 O ATOM 261 CB SER A 18 6.442 -5.159 -4.190 1.00 12.30 C ATOM 262 OG SER A 18 7.004 -4.247 -5.119 1.00 50.44 O ATOM 0 H SER A 18 6.607 -3.001 -3.085 1.00 32.32 H new ATOM 0 HA SER A 18 4.437 -4.395 -4.193 1.00 71.45 H new ATOM 0 HB2 SER A 18 7.195 -5.451 -3.458 1.00 12.30 H new ATOM 0 HB3 SER A 18 6.131 -6.067 -4.707 1.00 12.30 H new ATOM 0 HG SER A 18 7.982 -4.301 -5.080 1.00 50.44 H new ATOM 268 N TYR A 19 5.284 -5.329 -1.177 1.00 31.21 N ATOM 269 CA TYR A 19 4.834 -6.098 -0.016 1.00 1.21 C ATOM 270 C TYR A 19 3.302 -6.096 0.075 1.00 33.11 C ATOM 271 O TYR A 19 2.676 -7.153 0.181 1.00 13.11 O ATOM 272 CB TYR A 19 5.449 -5.493 1.257 1.00 64.11 C ATOM 273 CG TYR A 19 5.198 -6.276 2.530 1.00 23.52 C ATOM 274 CD1 TYR A 19 6.038 -7.318 2.902 1.00 3.43 C ATOM 275 CD2 TYR A 19 4.136 -5.959 3.371 1.00 2.12 C ATOM 276 CE1 TYR A 19 5.825 -8.024 4.069 1.00 53.43 C ATOM 277 CE2 TYR A 19 3.919 -6.658 4.543 1.00 1.31 C ATOM 278 CZ TYR A 19 4.766 -7.691 4.887 1.00 42.44 C ATOM 279 OH TYR A 19 4.560 -8.389 6.059 1.00 52.43 O ATOM 0 H TYR A 19 6.048 -4.684 -0.976 1.00 31.21 H new ATOM 0 HA TYR A 19 5.161 -7.132 -0.121 1.00 1.21 H new ATOM 0 HB2 TYR A 19 6.525 -5.401 1.113 1.00 64.11 H new ATOM 0 HB3 TYR A 19 5.057 -4.484 1.387 1.00 64.11 H new ATOM 0 HD1 TYR A 19 6.872 -7.580 2.268 1.00 3.43 H new ATOM 0 HD2 TYR A 19 3.470 -5.152 3.103 1.00 2.12 H new ATOM 0 HE1 TYR A 19 6.485 -8.834 4.340 1.00 53.43 H new ATOM 0 HE2 TYR A 19 3.091 -6.397 5.186 1.00 1.31 H new ATOM 0 HH TYR A 19 3.710 -8.874 6.006 1.00 52.43 H new ATOM 289 N ALA A 20 2.715 -4.901 0.022 1.00 2.40 N ATOM 290 CA ALA A 20 1.264 -4.748 0.058 1.00 44.51 C ATOM 291 C ALA A 20 0.593 -5.525 -1.067 1.00 43.10 C ATOM 292 O ALA A 20 -0.401 -6.199 -0.846 1.00 71.02 O ATOM 293 CB ALA A 20 0.878 -3.285 -0.022 1.00 32.44 C ATOM 0 H ALA A 20 3.227 -4.021 -0.046 1.00 2.40 H new ATOM 0 HA ALA A 20 0.916 -5.156 1.007 1.00 44.51 H new ATOM 0 HB1 ALA A 20 -0.208 -3.193 0.006 1.00 32.44 H new ATOM 0 HB2 ALA A 20 1.310 -2.748 0.823 1.00 32.44 H new ATOM 0 HB3 ALA A 20 1.254 -2.860 -0.953 1.00 32.44 H new ATOM 299 N PHE A 21 1.143 -5.427 -2.274 1.00 44.53 N ATOM 300 CA PHE A 21 0.588 -6.129 -3.437 1.00 63.01 C ATOM 301 C PHE A 21 0.572 -7.638 -3.230 1.00 62.54 C ATOM 302 O PHE A 21 -0.345 -8.333 -3.685 1.00 72.14 O ATOM 303 CB PHE A 21 1.354 -5.771 -4.711 1.00 41.00 C ATOM 304 CG PHE A 21 1.098 -4.372 -5.176 1.00 23.12 C ATOM 305 CD1 PHE A 21 1.790 -3.309 -4.629 1.00 31.44 C ATOM 306 CD2 PHE A 21 0.153 -4.119 -6.155 1.00 43.33 C ATOM 307 CE1 PHE A 21 1.549 -2.021 -5.047 1.00 14.14 C ATOM 308 CE2 PHE A 21 -0.092 -2.831 -6.581 1.00 54.51 C ATOM 309 CZ PHE A 21 0.607 -1.780 -6.024 1.00 72.10 C ATOM 0 H PHE A 21 1.973 -4.869 -2.477 1.00 44.53 H new ATOM 0 HA PHE A 21 -0.444 -5.798 -3.550 1.00 63.01 H new ATOM 0 HB2 PHE A 21 2.422 -5.899 -4.534 1.00 41.00 H new ATOM 0 HB3 PHE A 21 1.076 -6.467 -5.502 1.00 41.00 H new ATOM 0 HD1 PHE A 21 2.530 -3.492 -3.863 1.00 31.44 H new ATOM 0 HD2 PHE A 21 -0.398 -4.939 -6.590 1.00 43.33 H new ATOM 0 HE1 PHE A 21 2.097 -1.199 -4.610 1.00 14.14 H new ATOM 0 HE2 PHE A 21 -0.829 -2.645 -7.348 1.00 54.51 H new ATOM 0 HZ PHE A 21 0.416 -0.769 -6.353 1.00 72.10 H new ATOM 319 N PHE A 22 1.572 -8.146 -2.542 1.00 13.25 N ATOM 320 CA PHE A 22 1.635 -9.561 -2.254 1.00 22.01 C ATOM 321 C PHE A 22 0.620 -9.923 -1.182 1.00 42.02 C ATOM 322 O PHE A 22 -0.148 -10.872 -1.336 1.00 4.51 O ATOM 323 CB PHE A 22 3.039 -9.967 -1.807 1.00 64.35 C ATOM 324 CG PHE A 22 3.151 -11.425 -1.459 1.00 61.03 C ATOM 325 CD1 PHE A 22 3.193 -12.383 -2.453 1.00 14.21 C ATOM 326 CD2 PHE A 22 3.208 -11.833 -0.140 1.00 54.10 C ATOM 327 CE1 PHE A 22 3.289 -13.722 -2.140 1.00 31.33 C ATOM 328 CE2 PHE A 22 3.306 -13.171 0.178 1.00 1.55 C ATOM 329 CZ PHE A 22 3.346 -14.115 -0.822 1.00 11.14 C ATOM 0 H PHE A 22 2.351 -7.601 -2.173 1.00 13.25 H new ATOM 0 HA PHE A 22 1.398 -10.105 -3.168 1.00 22.01 H new ATOM 0 HB2 PHE A 22 3.748 -9.734 -2.602 1.00 64.35 H new ATOM 0 HB3 PHE A 22 3.324 -9.370 -0.941 1.00 64.35 H new ATOM 0 HD1 PHE A 22 3.150 -12.079 -3.489 1.00 14.21 H new ATOM 0 HD2 PHE A 22 3.175 -11.097 0.649 1.00 54.10 H new ATOM 0 HE1 PHE A 22 3.319 -14.461 -2.927 1.00 31.33 H new ATOM 0 HE2 PHE A 22 3.351 -13.478 1.212 1.00 1.55 H new ATOM 0 HZ PHE A 22 3.422 -15.163 -0.573 1.00 11.14 H new ATOM 339 N VAL A 23 0.609 -9.140 -0.110 1.00 62.43 N ATOM 340 CA VAL A 23 -0.286 -9.373 1.018 1.00 33.54 C ATOM 341 C VAL A 23 -1.752 -9.153 0.629 1.00 53.52 C ATOM 342 O VAL A 23 -2.646 -9.730 1.228 1.00 43.34 O ATOM 343 CB VAL A 23 0.084 -8.468 2.229 1.00 52.22 C ATOM 344 CG1 VAL A 23 -0.868 -8.691 3.398 1.00 21.33 C ATOM 345 CG2 VAL A 23 1.519 -8.725 2.664 1.00 52.13 C ATOM 0 H VAL A 23 1.217 -8.329 0.002 1.00 62.43 H new ATOM 0 HA VAL A 23 -0.162 -10.415 1.311 1.00 33.54 H new ATOM 0 HB VAL A 23 -0.010 -7.430 1.911 1.00 52.22 H new ATOM 0 HG11 VAL A 23 -0.583 -8.044 4.228 1.00 21.33 H new ATOM 0 HG12 VAL A 23 -1.886 -8.456 3.088 1.00 21.33 H new ATOM 0 HG13 VAL A 23 -0.817 -9.733 3.715 1.00 21.33 H new ATOM 0 HG21 VAL A 23 1.762 -8.085 3.512 1.00 52.13 H new ATOM 0 HG22 VAL A 23 1.629 -9.770 2.955 1.00 52.13 H new ATOM 0 HG23 VAL A 23 2.195 -8.505 1.837 1.00 52.13 H new ATOM 355 N GLN A 24 -1.987 -8.359 -0.403 1.00 14.00 N ATOM 356 CA GLN A 24 -3.359 -8.082 -0.809 1.00 51.32 C ATOM 357 C GLN A 24 -3.869 -9.211 -1.690 1.00 61.22 C ATOM 358 O GLN A 24 -5.055 -9.536 -1.679 1.00 1.41 O ATOM 359 CB GLN A 24 -3.487 -6.726 -1.519 1.00 44.13 C ATOM 360 CG GLN A 24 -2.848 -6.671 -2.892 1.00 10.24 C ATOM 361 CD GLN A 24 -2.908 -5.289 -3.515 1.00 73.14 C ATOM 362 OE1 GLN A 24 -2.875 -4.260 -2.688 1.00 2.24 O flip ATOM 363 NE2 GLN A 24 -2.973 -5.150 -4.731 1.00 51.41 N flip ATOM 0 H GLN A 24 -1.267 -7.904 -0.964 1.00 14.00 H new ATOM 0 HA GLN A 24 -3.974 -8.023 0.089 1.00 51.32 H new ATOM 0 HB2 GLN A 24 -4.544 -6.479 -1.614 1.00 44.13 H new ATOM 0 HB3 GLN A 24 -3.035 -5.958 -0.891 1.00 44.13 H new ATOM 0 HG2 GLN A 24 -1.807 -6.985 -2.816 1.00 10.24 H new ATOM 0 HG3 GLN A 24 -3.348 -7.382 -3.549 1.00 10.24 H new ATOM 0 HE21 GLN A 24 -2.997 -5.970 -5.337 1.00 51.41 H new ATOM 0 HE22 GLN A 24 -3.004 -4.215 -5.136 1.00 51.41 H new ATOM 372 N THR A 25 -2.959 -9.822 -2.440 1.00 74.22 N ATOM 373 CA THR A 25 -3.296 -10.960 -3.260 1.00 71.23 C ATOM 374 C THR A 25 -3.462 -12.177 -2.362 1.00 10.24 C ATOM 375 O THR A 25 -4.549 -12.729 -2.254 1.00 35.22 O ATOM 376 CB THR A 25 -2.204 -11.231 -4.319 1.00 12.50 C ATOM 377 OG1 THR A 25 -1.992 -10.045 -5.105 1.00 21.31 O ATOM 378 CG2 THR A 25 -2.612 -12.378 -5.238 1.00 14.14 C ATOM 0 H THR A 25 -1.980 -9.540 -2.491 1.00 74.22 H new ATOM 0 HA THR A 25 -4.226 -10.752 -3.789 1.00 71.23 H new ATOM 0 HB THR A 25 -1.284 -11.507 -3.803 1.00 12.50 H new ATOM 0 HG1 THR A 25 -1.451 -9.407 -4.595 1.00 21.31 H new ATOM 0 HG21 THR A 25 -1.828 -12.550 -5.975 1.00 14.14 H new ATOM 0 HG22 THR A 25 -2.760 -13.282 -4.648 1.00 14.14 H new ATOM 0 HG23 THR A 25 -3.540 -12.122 -5.749 1.00 14.14 H new ATOM 386 N CYS A 26 -2.356 -12.621 -1.784 1.00 4.41 N ATOM 387 CA CYS A 26 -2.330 -13.675 -0.757 1.00 11.20 C ATOM 388 C CYS A 26 -3.590 -13.615 0.156 1.00 40.22 C ATOM 389 O CYS A 26 -4.153 -14.654 0.523 1.00 42.22 O ATOM 390 CB CYS A 26 -1.042 -13.490 0.081 1.00 52.24 C ATOM 391 SG CYS A 26 -0.887 -14.531 1.567 1.00 63.13 S ATOM 0 H CYS A 26 -1.430 -12.259 -2.013 1.00 4.41 H new ATOM 0 HA CYS A 26 -2.336 -14.653 -1.238 1.00 11.20 H new ATOM 0 HB2 CYS A 26 -0.184 -13.684 -0.563 1.00 52.24 H new ATOM 0 HB3 CYS A 26 -0.981 -12.446 0.387 1.00 52.24 H new ATOM 396 N ARG A 27 -4.036 -12.401 0.490 1.00 41.31 N ATOM 397 CA ARG A 27 -5.242 -12.215 1.289 1.00 41.23 C ATOM 398 C ARG A 27 -6.519 -12.546 0.512 1.00 12.22 C ATOM 399 O ARG A 27 -7.337 -13.342 0.979 1.00 2.31 O ATOM 400 CB ARG A 27 -5.331 -10.794 1.809 1.00 44.20 C ATOM 401 CG ARG A 27 -5.102 -10.681 3.296 1.00 62.21 C ATOM 402 CD ARG A 27 -5.231 -9.253 3.765 1.00 14.42 C ATOM 403 NE ARG A 27 -6.408 -8.592 3.202 1.00 45.34 N ATOM 404 CZ ARG A 27 -7.609 -8.537 3.782 1.00 13.34 C ATOM 405 NH1 ARG A 27 -7.824 -9.131 4.952 1.00 4.21 N ATOM 406 NH2 ARG A 27 -8.597 -7.892 3.183 1.00 12.32 N ATOM 0 H ARG A 27 -3.576 -11.533 0.217 1.00 41.31 H new ATOM 0 HA ARG A 27 -5.165 -12.911 2.124 1.00 41.23 H new ATOM 0 HB2 ARG A 27 -4.597 -10.179 1.289 1.00 44.20 H new ATOM 0 HB3 ARG A 27 -6.314 -10.389 1.569 1.00 44.20 H new ATOM 0 HG2 ARG A 27 -5.821 -11.306 3.825 1.00 62.21 H new ATOM 0 HG3 ARG A 27 -4.110 -11.059 3.543 1.00 62.21 H new ATOM 0 HD2 ARG A 27 -5.291 -9.234 4.853 1.00 14.42 H new ATOM 0 HD3 ARG A 27 -4.336 -8.698 3.485 1.00 14.42 H new ATOM 0 HE ARG A 27 -6.303 -8.137 2.295 1.00 45.34 H new ATOM 0 HH11 ARG A 27 -7.067 -9.635 5.415 1.00 4.21 H new ATOM 0 HH12 ARG A 27 -8.745 -9.083 5.387 1.00 4.21 H new ATOM 0 HH21 ARG A 27 -8.439 -7.440 2.282 1.00 12.32 H new ATOM 0 HH22 ARG A 27 -9.517 -7.847 3.622 1.00 12.32 H new ATOM 420 N GLU A 28 -6.689 -11.933 -0.671 1.00 4.24 N ATOM 421 CA GLU A 28 -7.909 -12.123 -1.466 1.00 50.22 C ATOM 422 C GLU A 28 -8.166 -13.595 -1.763 1.00 52.01 C ATOM 423 O GLU A 28 -9.304 -14.049 -1.689 1.00 0.53 O ATOM 424 CB GLU A 28 -7.886 -11.302 -2.775 1.00 60.20 C ATOM 425 CG GLU A 28 -6.881 -11.780 -3.813 1.00 54.34 C ATOM 426 CD GLU A 28 -6.903 -10.951 -5.075 1.00 71.23 C ATOM 427 OE1 GLU A 28 -6.377 -9.818 -5.059 1.00 34.55 O ATOM 428 OE2 GLU A 28 -7.438 -11.425 -6.099 1.00 71.22 O ATOM 0 H GLU A 28 -6.003 -11.308 -1.093 1.00 4.24 H new ATOM 0 HA GLU A 28 -8.733 -11.751 -0.857 1.00 50.22 H new ATOM 0 HB2 GLU A 28 -8.882 -11.323 -3.218 1.00 60.20 H new ATOM 0 HB3 GLU A 28 -7.668 -10.262 -2.531 1.00 60.20 H new ATOM 0 HG2 GLU A 28 -5.880 -11.752 -3.383 1.00 54.34 H new ATOM 0 HG3 GLU A 28 -7.091 -12.820 -4.063 1.00 54.34 H new ATOM 435 N GLU A 29 -7.108 -14.345 -2.091 1.00 15.24 N ATOM 436 CA GLU A 29 -7.229 -15.774 -2.379 1.00 52.34 C ATOM 437 C GLU A 29 -7.834 -16.509 -1.187 1.00 61.32 C ATOM 438 O GLU A 29 -8.634 -17.435 -1.347 1.00 30.33 O ATOM 439 CB GLU A 29 -5.856 -16.371 -2.686 1.00 73.13 C ATOM 440 CG GLU A 29 -5.092 -15.653 -3.782 1.00 34.41 C ATOM 441 CD GLU A 29 -3.710 -16.229 -3.983 1.00 44.02 C ATOM 442 OE1 GLU A 29 -2.892 -16.170 -3.037 1.00 62.54 O ATOM 443 OE2 GLU A 29 -3.424 -16.740 -5.084 1.00 62.43 O ATOM 0 H GLU A 29 -6.157 -13.983 -2.163 1.00 15.24 H new ATOM 0 HA GLU A 29 -7.880 -15.890 -3.245 1.00 52.34 H new ATOM 0 HB2 GLU A 29 -5.257 -16.361 -1.775 1.00 73.13 H new ATOM 0 HB3 GLU A 29 -5.983 -17.415 -2.972 1.00 73.13 H new ATOM 0 HG2 GLU A 29 -5.651 -15.719 -4.716 1.00 34.41 H new ATOM 0 HG3 GLU A 29 -5.011 -14.595 -3.533 1.00 34.41 H new ATOM 450 N HIS A 30 -7.451 -16.088 0.007 1.00 24.53 N ATOM 451 CA HIS A 30 -7.943 -16.701 1.226 1.00 61.14 C ATOM 452 C HIS A 30 -9.354 -16.206 1.537 1.00 15.00 C ATOM 453 O HIS A 30 -10.149 -16.920 2.146 1.00 72.23 O ATOM 454 CB HIS A 30 -6.991 -16.399 2.395 1.00 62.42 C ATOM 455 CG HIS A 30 -7.268 -17.191 3.644 1.00 62.12 C ATOM 456 ND1 HIS A 30 -6.694 -18.418 3.900 1.00 15.11 N ATOM 457 CD2 HIS A 30 -8.048 -16.918 4.716 1.00 45.15 C ATOM 458 CE1 HIS A 30 -7.107 -18.862 5.069 1.00 12.53 C ATOM 459 NE2 HIS A 30 -7.928 -17.972 5.583 1.00 4.23 N ATOM 0 H HIS A 30 -6.797 -15.320 0.157 1.00 24.53 H new ATOM 0 HA HIS A 30 -7.983 -17.781 1.085 1.00 61.14 H new ATOM 0 HB2 HIS A 30 -5.968 -16.596 2.074 1.00 62.42 H new ATOM 0 HB3 HIS A 30 -7.052 -15.337 2.632 1.00 62.42 H new ATOM 0 HD2 HIS A 30 -8.652 -16.034 4.861 1.00 45.15 H new ATOM 0 HE1 HIS A 30 -6.821 -19.797 5.527 1.00 12.53 H new ATOM 0 HE2 HIS A 30 -8.400 -18.054 6.484 1.00 4.23 H new ATOM 468 N LYS A 31 -9.663 -14.986 1.112 1.00 54.34 N ATOM 469 CA LYS A 31 -10.977 -14.401 1.326 1.00 64.21 C ATOM 470 C LYS A 31 -12.004 -15.033 0.391 1.00 24.32 C ATOM 471 O LYS A 31 -13.107 -15.354 0.801 1.00 31.11 O ATOM 472 CB LYS A 31 -10.898 -12.868 1.120 1.00 55.54 C ATOM 473 CG LYS A 31 -12.227 -12.117 1.233 1.00 63.43 C ATOM 474 CD LYS A 31 -12.975 -12.079 -0.098 1.00 12.02 C ATOM 475 CE LYS A 31 -14.278 -11.304 0.012 1.00 72.40 C ATOM 476 NZ LYS A 31 -14.053 -9.881 0.373 1.00 64.43 N ATOM 0 H LYS A 31 -9.012 -14.380 0.613 1.00 54.34 H new ATOM 0 HA LYS A 31 -11.299 -14.599 2.348 1.00 64.21 H new ATOM 0 HB2 LYS A 31 -10.205 -12.456 1.853 1.00 55.54 H new ATOM 0 HB3 LYS A 31 -10.473 -12.673 0.135 1.00 55.54 H new ATOM 0 HG2 LYS A 31 -12.852 -12.596 1.987 1.00 63.43 H new ATOM 0 HG3 LYS A 31 -12.041 -11.099 1.574 1.00 63.43 H new ATOM 0 HD2 LYS A 31 -12.342 -11.621 -0.858 1.00 12.02 H new ATOM 0 HD3 LYS A 31 -13.184 -13.097 -0.428 1.00 12.02 H new ATOM 0 HE2 LYS A 31 -14.812 -11.357 -0.937 1.00 72.40 H new ATOM 0 HE3 LYS A 31 -14.915 -11.772 0.763 1.00 72.40 H new ATOM 0 HZ1 LYS A 31 -14.935 -9.346 0.240 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 -13.756 -9.818 1.368 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 -13.310 -9.482 -0.236 1.00 64.43 H new ATOM 490 N LYS A 32 -11.629 -15.197 -0.864 1.00 53.34 N ATOM 491 CA LYS A 32 -12.512 -15.811 -1.852 1.00 60.55 C ATOM 492 C LYS A 32 -12.894 -17.231 -1.431 1.00 31.34 C ATOM 493 O LYS A 32 -14.027 -17.663 -1.620 1.00 44.53 O ATOM 494 CB LYS A 32 -11.840 -15.826 -3.227 1.00 52.40 C ATOM 495 CG LYS A 32 -11.574 -14.437 -3.790 1.00 74.05 C ATOM 496 CD LYS A 32 -10.851 -14.496 -5.129 1.00 21.10 C ATOM 497 CE LYS A 32 -11.708 -15.144 -6.206 1.00 53.11 C ATOM 498 NZ LYS A 32 -12.980 -14.410 -6.421 1.00 43.31 N ATOM 0 H LYS A 32 -10.719 -14.915 -1.229 1.00 53.34 H new ATOM 0 HA LYS A 32 -13.424 -15.217 -1.913 1.00 60.55 H new ATOM 0 HB2 LYS A 32 -10.896 -16.367 -3.155 1.00 52.40 H new ATOM 0 HB3 LYS A 32 -12.471 -16.377 -3.925 1.00 52.40 H new ATOM 0 HG2 LYS A 32 -12.519 -13.907 -3.911 1.00 74.05 H new ATOM 0 HG3 LYS A 32 -10.977 -13.866 -3.080 1.00 74.05 H new ATOM 0 HD2 LYS A 32 -10.578 -13.487 -5.440 1.00 21.10 H new ATOM 0 HD3 LYS A 32 -9.923 -15.057 -5.017 1.00 21.10 H new ATOM 0 HE2 LYS A 32 -11.149 -15.181 -7.141 1.00 53.11 H new ATOM 0 HE3 LYS A 32 -11.927 -16.174 -5.924 1.00 53.11 H new ATOM 0 HZ1 LYS A 32 -13.421 -14.731 -7.307 1.00 43.31 H new ATOM 0 HZ2 LYS A 32 -13.625 -14.594 -5.627 1.00 43.31 H new ATOM 0 HZ3 LYS A 32 -12.786 -13.390 -6.481 1.00 43.31 H new ATOM 512 N LYS A 33 -11.937 -17.944 -0.867 1.00 4.00 N ATOM 513 CA LYS A 33 -12.180 -19.303 -0.394 1.00 75.41 C ATOM 514 C LYS A 33 -12.889 -19.322 0.965 1.00 1.33 C ATOM 515 O LYS A 33 -13.563 -20.295 1.308 1.00 32.42 O ATOM 516 CB LYS A 33 -10.877 -20.097 -0.329 1.00 72.05 C ATOM 517 CG LYS A 33 -10.250 -20.367 -1.690 1.00 44.10 C ATOM 518 CD LYS A 33 -11.196 -21.143 -2.593 1.00 32.32 C ATOM 519 CE LYS A 33 -10.536 -21.531 -3.909 1.00 74.41 C ATOM 520 NZ LYS A 33 -9.412 -22.478 -3.713 1.00 63.30 N ATOM 0 H LYS A 33 -10.984 -17.610 -0.723 1.00 4.00 H new ATOM 0 HA LYS A 33 -12.844 -19.779 -1.115 1.00 75.41 H new ATOM 0 HB2 LYS A 33 -10.162 -19.553 0.288 1.00 72.05 H new ATOM 0 HB3 LYS A 33 -11.067 -21.048 0.168 1.00 72.05 H new ATOM 0 HG2 LYS A 33 -9.985 -19.422 -2.164 1.00 44.10 H new ATOM 0 HG3 LYS A 33 -9.325 -20.929 -1.561 1.00 44.10 H new ATOM 0 HD2 LYS A 33 -11.534 -22.042 -2.078 1.00 32.32 H new ATOM 0 HD3 LYS A 33 -12.081 -20.540 -2.795 1.00 32.32 H new ATOM 0 HE2 LYS A 33 -11.279 -21.982 -4.567 1.00 74.41 H new ATOM 0 HE3 LYS A 33 -10.170 -20.634 -4.409 1.00 74.41 H new ATOM 0 HZ1 LYS A 33 -9.147 -22.897 -4.627 1.00 63.30 H new ATOM 0 HZ2 LYS A 33 -8.596 -21.971 -3.315 1.00 63.30 H new ATOM 0 HZ3 LYS A 33 -9.703 -23.232 -3.059 1.00 63.30 H new ATOM 534 N HIS A 34 -12.745 -18.250 1.731 1.00 54.41 N ATOM 535 CA HIS A 34 -13.373 -18.156 3.052 1.00 53.41 C ATOM 536 C HIS A 34 -13.855 -16.736 3.317 1.00 62.53 C ATOM 537 O HIS A 34 -13.160 -15.943 3.961 1.00 12.10 O ATOM 538 CB HIS A 34 -12.415 -18.603 4.170 1.00 72.34 C ATOM 539 CG HIS A 34 -12.069 -20.058 4.129 1.00 1.15 C ATOM 540 ND1 HIS A 34 -12.863 -21.039 4.678 1.00 5.01 N ATOM 541 CD2 HIS A 34 -11.007 -20.700 3.589 1.00 2.42 C ATOM 542 CE1 HIS A 34 -12.308 -22.213 4.476 1.00 52.23 C ATOM 543 NE2 HIS A 34 -11.184 -22.036 3.819 1.00 2.21 N ATOM 0 H HIS A 34 -12.200 -17.430 1.465 1.00 54.41 H new ATOM 0 HA HIS A 34 -14.230 -18.830 3.053 1.00 53.41 H new ATOM 0 HB2 HIS A 34 -11.497 -18.020 4.102 1.00 72.34 H new ATOM 0 HB3 HIS A 34 -12.867 -18.375 5.135 1.00 72.34 H new ATOM 0 HD2 HIS A 34 -10.176 -20.243 3.073 1.00 2.42 H new ATOM 0 HE1 HIS A 34 -12.708 -23.164 4.796 1.00 52.23 H new ATOM 0 HE2 HIS A 34 -10.546 -22.776 3.527 1.00 2.21 H new ATOM 552 N PRO A 35 -15.045 -16.388 2.804 1.00 63.24 N ATOM 553 CA PRO A 35 -15.607 -15.046 2.934 1.00 4.22 C ATOM 554 C PRO A 35 -16.259 -14.793 4.291 1.00 10.33 C ATOM 555 O PRO A 35 -16.573 -13.650 4.628 1.00 2.45 O ATOM 556 CB PRO A 35 -16.671 -14.985 1.816 1.00 11.10 C ATOM 557 CG PRO A 35 -16.577 -16.295 1.087 1.00 71.23 C ATOM 558 CD PRO A 35 -15.927 -17.257 2.032 1.00 23.33 C ATOM 0 HA PRO A 35 -14.829 -14.287 2.853 1.00 4.22 H new ATOM 0 HB2 PRO A 35 -17.668 -14.840 2.233 1.00 11.10 H new ATOM 0 HB3 PRO A 35 -16.483 -14.149 1.143 1.00 11.10 H new ATOM 0 HG2 PRO A 35 -17.565 -16.648 0.792 1.00 71.23 H new ATOM 0 HG3 PRO A 35 -15.991 -16.191 0.174 1.00 71.23 H new ATOM 0 HD2 PRO A 35 -16.657 -17.761 2.665 1.00 23.33 H new ATOM 0 HD3 PRO A 35 -15.373 -18.033 1.504 1.00 23.33 H new ATOM 566 N ASP A 36 -16.464 -15.846 5.074 1.00 41.34 N ATOM 567 CA ASP A 36 -17.110 -15.702 6.374 1.00 21.22 C ATOM 568 C ASP A 36 -16.133 -15.199 7.429 1.00 4.12 C ATOM 569 O ASP A 36 -16.493 -14.393 8.286 1.00 45.24 O ATOM 570 CB ASP A 36 -17.723 -17.032 6.822 1.00 14.41 C ATOM 571 CG ASP A 36 -18.347 -16.952 8.201 1.00 34.15 C ATOM 572 OD1 ASP A 36 -19.502 -16.481 8.313 1.00 74.11 O ATOM 573 OD2 ASP A 36 -17.692 -17.366 9.180 1.00 1.42 O ATOM 0 H ASP A 36 -16.195 -16.800 4.835 1.00 41.34 H new ATOM 0 HA ASP A 36 -17.904 -14.963 6.265 1.00 21.22 H new ATOM 0 HB2 ASP A 36 -18.481 -17.339 6.102 1.00 14.41 H new ATOM 0 HB3 ASP A 36 -16.952 -17.802 6.821 1.00 14.41 H new ATOM 578 N ALA A 37 -14.903 -15.673 7.363 1.00 73.32 N ATOM 579 CA ALA A 37 -13.887 -15.286 8.329 1.00 44.13 C ATOM 580 C ALA A 37 -13.450 -13.839 8.123 1.00 70.10 C ATOM 581 O ALA A 37 -13.690 -12.982 8.977 1.00 21.41 O ATOM 582 CB ALA A 37 -12.690 -16.223 8.243 1.00 21.41 C ATOM 0 H ALA A 37 -14.581 -16.328 6.650 1.00 73.32 H new ATOM 0 HA ALA A 37 -14.322 -15.364 9.325 1.00 44.13 H new ATOM 0 HB1 ALA A 37 -11.938 -15.921 8.972 1.00 21.41 H new ATOM 0 HB2 ALA A 37 -13.011 -17.243 8.454 1.00 21.41 H new ATOM 0 HB3 ALA A 37 -12.263 -16.177 7.241 1.00 21.41 H new ATOM 588 N SER A 38 -12.790 -13.598 6.989 1.00 14.44 N ATOM 589 CA SER A 38 -12.296 -12.264 6.639 1.00 21.00 C ATOM 590 C SER A 38 -11.137 -11.882 7.559 1.00 33.31 C ATOM 591 O SER A 38 -11.189 -10.878 8.277 1.00 5.24 O ATOM 592 CB SER A 38 -13.423 -11.219 6.708 1.00 61.25 C ATOM 593 OG SER A 38 -14.551 -11.637 5.952 1.00 10.03 O ATOM 0 H SER A 38 -12.584 -14.314 6.293 1.00 14.44 H new ATOM 0 HA SER A 38 -11.935 -12.286 5.611 1.00 21.00 H new ATOM 0 HB2 SER A 38 -13.715 -11.061 7.746 1.00 61.25 H new ATOM 0 HB3 SER A 38 -13.061 -10.263 6.330 1.00 61.25 H new ATOM 0 HG SER A 38 -15.255 -10.958 6.012 1.00 10.03 H new ATOM 599 N VAL A 39 -10.114 -12.734 7.545 1.00 4.32 N ATOM 600 CA VAL A 39 -8.923 -12.539 8.379 1.00 24.13 C ATOM 601 C VAL A 39 -8.303 -11.142 8.182 1.00 12.20 C ATOM 602 O VAL A 39 -7.711 -10.852 7.138 1.00 32.40 O ATOM 603 CB VAL A 39 -7.858 -13.636 8.121 1.00 63.21 C ATOM 604 CG1 VAL A 39 -8.305 -14.955 8.729 1.00 53.51 C ATOM 605 CG2 VAL A 39 -7.608 -13.805 6.626 1.00 44.33 C ATOM 0 H VAL A 39 -10.083 -13.571 6.963 1.00 4.32 H new ATOM 0 HA VAL A 39 -9.256 -12.618 9.414 1.00 24.13 H new ATOM 0 HB VAL A 39 -6.926 -13.326 8.593 1.00 63.21 H new ATOM 0 HG11 VAL A 39 -7.549 -15.717 8.541 1.00 53.51 H new ATOM 0 HG12 VAL A 39 -8.438 -14.833 9.804 1.00 53.51 H new ATOM 0 HG13 VAL A 39 -9.249 -15.262 8.279 1.00 53.51 H new ATOM 0 HG21 VAL A 39 -6.857 -14.579 6.468 1.00 44.33 H new ATOM 0 HG22 VAL A 39 -8.536 -14.093 6.132 1.00 44.33 H new ATOM 0 HG23 VAL A 39 -7.251 -12.864 6.208 1.00 44.33 H new ATOM 615 N ASN A 40 -8.533 -10.279 9.177 1.00 23.21 N ATOM 616 CA ASN A 40 -8.029 -8.883 9.213 1.00 50.22 C ATOM 617 C ASN A 40 -6.672 -8.707 8.509 1.00 42.20 C ATOM 618 O ASN A 40 -5.751 -9.512 8.677 1.00 4.23 O ATOM 619 CB ASN A 40 -7.941 -8.389 10.667 1.00 0.31 C ATOM 620 CG ASN A 40 -7.311 -7.010 10.787 1.00 64.00 C ATOM 621 OD1 ASN A 40 -6.095 -6.883 10.941 1.00 11.12 O ATOM 622 ND2 ASN A 40 -8.127 -5.975 10.730 1.00 23.34 N ATOM 0 H ASN A 40 -9.084 -10.526 9.999 1.00 23.21 H new ATOM 0 HA ASN A 40 -8.747 -8.279 8.658 1.00 50.22 H new ATOM 0 HB2 ASN A 40 -8.942 -8.364 11.098 1.00 0.31 H new ATOM 0 HB3 ASN A 40 -7.359 -9.101 11.253 1.00 0.31 H new ATOM 0 HD21 ASN A 40 -7.757 -5.028 10.814 1.00 23.34 H new ATOM 0 HD22 ASN A 40 -9.128 -6.121 10.601 1.00 23.34 H new ATOM 629 N PHE A 41 -6.579 -7.637 7.722 1.00 23.44 N ATOM 630 CA PHE A 41 -5.388 -7.312 6.935 1.00 4.25 C ATOM 631 C PHE A 41 -4.098 -7.463 7.746 1.00 64.12 C ATOM 632 O PHE A 41 -3.175 -8.159 7.326 1.00 34.24 O ATOM 633 CB PHE A 41 -5.507 -5.884 6.380 1.00 40.22 C ATOM 634 CG PHE A 41 -4.444 -5.509 5.377 1.00 2.41 C ATOM 635 CD1 PHE A 41 -4.597 -5.828 4.037 1.00 14.24 C ATOM 636 CD2 PHE A 41 -3.302 -4.832 5.772 1.00 34.22 C ATOM 637 CE1 PHE A 41 -3.630 -5.482 3.111 1.00 43.15 C ATOM 638 CE2 PHE A 41 -2.331 -4.484 4.852 1.00 74.14 C ATOM 639 CZ PHE A 41 -2.496 -4.809 3.520 1.00 42.13 C ATOM 0 H PHE A 41 -7.336 -6.963 7.611 1.00 23.44 H new ATOM 0 HA PHE A 41 -5.331 -8.023 6.111 1.00 4.25 H new ATOM 0 HB2 PHE A 41 -6.485 -5.770 5.913 1.00 40.22 H new ATOM 0 HB3 PHE A 41 -5.467 -5.181 7.212 1.00 40.22 H new ATOM 0 HD1 PHE A 41 -5.483 -6.354 3.712 1.00 14.24 H new ATOM 0 HD2 PHE A 41 -3.169 -4.573 6.812 1.00 34.22 H new ATOM 0 HE1 PHE A 41 -3.762 -5.738 2.070 1.00 43.15 H new ATOM 0 HE2 PHE A 41 -1.444 -3.959 5.174 1.00 74.14 H new ATOM 0 HZ PHE A 41 -1.739 -4.537 2.799 1.00 42.13 H new ATOM 649 N SER A 42 -4.056 -6.829 8.910 1.00 63.12 N ATOM 650 CA SER A 42 -2.857 -6.860 9.739 1.00 34.23 C ATOM 651 C SER A 42 -2.473 -8.292 10.167 1.00 43.34 C ATOM 652 O SER A 42 -1.305 -8.678 10.062 1.00 31.10 O ATOM 653 CB SER A 42 -3.023 -5.958 10.960 1.00 14.24 C ATOM 654 OG SER A 42 -3.235 -4.608 10.569 1.00 21.03 O ATOM 0 H SER A 42 -4.830 -6.291 9.300 1.00 63.12 H new ATOM 0 HA SER A 42 -2.038 -6.480 9.128 1.00 34.23 H new ATOM 0 HB2 SER A 42 -3.865 -6.303 11.560 1.00 14.24 H new ATOM 0 HB3 SER A 42 -2.135 -6.023 11.589 1.00 14.24 H new ATOM 0 HG SER A 42 -3.340 -4.049 11.367 1.00 21.03 H new ATOM 660 N GLU A 43 -3.447 -9.082 10.624 1.00 73.12 N ATOM 661 CA GLU A 43 -3.150 -10.446 11.087 1.00 10.32 C ATOM 662 C GLU A 43 -2.736 -11.363 9.931 1.00 40.52 C ATOM 663 O GLU A 43 -2.070 -12.369 10.136 1.00 60.25 O ATOM 664 CB GLU A 43 -4.317 -11.053 11.875 1.00 63.41 C ATOM 665 CG GLU A 43 -5.527 -11.425 11.044 1.00 72.14 C ATOM 666 CD GLU A 43 -6.596 -12.092 11.872 1.00 42.20 C ATOM 667 OE1 GLU A 43 -6.302 -13.143 12.488 1.00 11.14 O ATOM 668 OE2 GLU A 43 -7.724 -11.569 11.936 1.00 5.22 O ATOM 0 H GLU A 43 -4.429 -8.812 10.685 1.00 73.12 H new ATOM 0 HA GLU A 43 -2.302 -10.364 11.767 1.00 10.32 H new ATOM 0 HB2 GLU A 43 -3.962 -11.945 12.391 1.00 63.41 H new ATOM 0 HB3 GLU A 43 -4.626 -10.343 12.642 1.00 63.41 H new ATOM 0 HG2 GLU A 43 -5.936 -10.529 10.577 1.00 72.14 H new ATOM 0 HG3 GLU A 43 -5.222 -12.093 10.238 1.00 72.14 H new ATOM 675 N PHE A 44 -3.108 -10.999 8.727 1.00 2.45 N ATOM 676 CA PHE A 44 -2.683 -11.797 7.586 1.00 71.42 C ATOM 677 C PHE A 44 -1.412 -11.243 6.959 1.00 34.12 C ATOM 678 O PHE A 44 -0.766 -11.907 6.145 1.00 10.33 O ATOM 679 CB PHE A 44 -3.799 -11.933 6.553 1.00 60.11 C ATOM 680 CG PHE A 44 -3.862 -13.309 5.933 1.00 23.04 C ATOM 681 CD1 PHE A 44 -4.217 -14.407 6.701 1.00 45.20 C ATOM 682 CD2 PHE A 44 -3.565 -13.505 4.596 1.00 65.31 C ATOM 683 CE1 PHE A 44 -4.275 -15.671 6.145 1.00 32.03 C ATOM 684 CE2 PHE A 44 -3.622 -14.768 4.036 1.00 72.53 C ATOM 685 CZ PHE A 44 -3.977 -15.851 4.810 1.00 14.43 C ATOM 0 H PHE A 44 -3.684 -10.186 8.508 1.00 2.45 H new ATOM 0 HA PHE A 44 -2.455 -12.797 7.956 1.00 71.42 H new ATOM 0 HB2 PHE A 44 -4.755 -11.709 7.027 1.00 60.11 H new ATOM 0 HB3 PHE A 44 -3.652 -11.192 5.767 1.00 60.11 H new ATOM 0 HD1 PHE A 44 -4.451 -14.273 7.747 1.00 45.20 H new ATOM 0 HD2 PHE A 44 -3.285 -12.661 3.982 1.00 65.31 H new ATOM 0 HE1 PHE A 44 -4.553 -16.517 6.755 1.00 32.03 H new ATOM 0 HE2 PHE A 44 -3.388 -14.906 2.991 1.00 72.53 H new ATOM 0 HZ PHE A 44 -4.022 -16.838 4.373 1.00 14.43 H new ATOM 695 N SER A 45 -1.025 -10.049 7.378 1.00 24.42 N ATOM 696 CA SER A 45 0.186 -9.427 6.870 1.00 23.11 C ATOM 697 C SER A 45 1.414 -10.168 7.380 1.00 72.42 C ATOM 698 O SER A 45 2.475 -10.131 6.758 1.00 10.12 O ATOM 699 CB SER A 45 0.256 -7.951 7.280 1.00 23.42 C ATOM 700 OG SER A 45 -0.818 -7.208 6.722 1.00 15.33 O ATOM 0 H SER A 45 -1.531 -9.493 8.067 1.00 24.42 H new ATOM 0 HA SER A 45 0.164 -9.482 5.782 1.00 23.11 H new ATOM 0 HB2 SER A 45 0.230 -7.872 8.367 1.00 23.42 H new ATOM 0 HB3 SER A 45 1.204 -7.525 6.952 1.00 23.42 H new ATOM 0 HG SER A 45 -1.667 -7.537 7.085 1.00 15.33 H new ATOM 706 N LYS A 46 1.259 -10.851 8.510 1.00 41.32 N ATOM 707 CA LYS A 46 2.357 -11.591 9.103 1.00 33.33 C ATOM 708 C LYS A 46 2.387 -13.053 8.649 1.00 41.42 C ATOM 709 O LYS A 46 3.368 -13.758 8.883 1.00 32.34 O ATOM 710 CB LYS A 46 2.362 -11.461 10.647 1.00 74.40 C ATOM 711 CG LYS A 46 1.040 -11.786 11.354 1.00 32.23 C ATOM 712 CD LYS A 46 0.809 -13.287 11.498 1.00 73.21 C ATOM 713 CE LYS A 46 -0.416 -13.571 12.360 1.00 72.43 C ATOM 714 NZ LYS A 46 -0.710 -15.021 12.462 1.00 53.53 N ATOM 0 H LYS A 46 0.383 -10.905 9.030 1.00 41.32 H new ATOM 0 HA LYS A 46 3.279 -11.138 8.737 1.00 33.33 H new ATOM 0 HB2 LYS A 46 3.135 -12.119 11.045 1.00 74.40 H new ATOM 0 HB3 LYS A 46 2.648 -10.441 10.905 1.00 74.40 H new ATOM 0 HG2 LYS A 46 1.037 -11.325 12.342 1.00 32.23 H new ATOM 0 HG3 LYS A 46 0.214 -11.347 10.794 1.00 32.23 H new ATOM 0 HD2 LYS A 46 0.677 -13.734 10.513 1.00 73.21 H new ATOM 0 HD3 LYS A 46 1.688 -13.753 11.944 1.00 73.21 H new ATOM 0 HE2 LYS A 46 -0.257 -13.164 13.359 1.00 72.43 H new ATOM 0 HE3 LYS A 46 -1.280 -13.056 11.940 1.00 72.43 H new ATOM 0 HZ1 LYS A 46 -1.551 -15.164 13.057 1.00 53.53 H new ATOM 0 HZ2 LYS A 46 -0.889 -15.407 11.513 1.00 53.53 H new ATOM 0 HZ3 LYS A 46 0.103 -15.511 12.887 1.00 53.53 H new ATOM 728 N LYS A 47 1.312 -13.521 8.017 1.00 23.51 N ATOM 729 CA LYS A 47 1.283 -14.881 7.493 1.00 24.13 C ATOM 730 C LYS A 47 1.811 -14.911 6.054 1.00 52.21 C ATOM 731 O LYS A 47 2.495 -15.837 5.651 1.00 12.25 O ATOM 732 CB LYS A 47 -0.145 -15.442 7.557 1.00 14.52 C ATOM 733 CG LYS A 47 -0.280 -16.853 7.012 1.00 53.23 C ATOM 734 CD LYS A 47 0.670 -17.804 7.713 1.00 32.01 C ATOM 735 CE LYS A 47 0.631 -19.181 7.093 1.00 30.21 C ATOM 736 NZ LYS A 47 1.650 -20.072 7.687 1.00 41.23 N ATOM 0 H LYS A 47 0.460 -12.984 7.858 1.00 23.51 H new ATOM 0 HA LYS A 47 1.930 -15.507 8.107 1.00 24.13 H new ATOM 0 HB2 LYS A 47 -0.483 -15.430 8.593 1.00 14.52 H new ATOM 0 HB3 LYS A 47 -0.809 -14.783 6.998 1.00 14.52 H new ATOM 0 HG2 LYS A 47 -1.306 -17.199 7.140 1.00 53.23 H new ATOM 0 HG3 LYS A 47 -0.075 -16.853 5.941 1.00 53.23 H new ATOM 0 HD2 LYS A 47 1.685 -17.409 7.662 1.00 32.01 H new ATOM 0 HD3 LYS A 47 0.406 -17.871 8.769 1.00 32.01 H new ATOM 0 HE2 LYS A 47 -0.359 -19.616 7.232 1.00 30.21 H new ATOM 0 HE3 LYS A 47 0.797 -19.102 6.019 1.00 30.21 H new ATOM 0 HZ1 LYS A 47 1.822 -20.876 7.050 1.00 41.23 H new ATOM 0 HZ2 LYS A 47 2.535 -19.544 7.825 1.00 41.23 H new ATOM 0 HZ3 LYS A 47 1.310 -20.424 8.605 1.00 41.23 H new ATOM 750 N CYS A 48 1.489 -13.887 5.309 1.00 53.12 N ATOM 751 CA CYS A 48 1.980 -13.796 3.933 1.00 15.25 C ATOM 752 C CYS A 48 3.478 -13.451 3.868 1.00 1.51 C ATOM 753 O CYS A 48 4.191 -13.927 2.980 1.00 23.33 O ATOM 754 CB CYS A 48 1.144 -12.801 3.118 1.00 41.42 C ATOM 755 SG CYS A 48 -0.650 -13.181 3.084 1.00 64.24 S ATOM 0 H CYS A 48 0.901 -13.110 5.611 1.00 53.12 H new ATOM 0 HA CYS A 48 1.866 -14.784 3.486 1.00 15.25 H new ATOM 0 HB2 CYS A 48 1.285 -11.802 3.530 1.00 41.42 H new ATOM 0 HB3 CYS A 48 1.519 -12.780 2.095 1.00 41.42 H new ATOM 760 N SER A 49 3.946 -12.639 4.809 1.00 43.22 N ATOM 761 CA SER A 49 5.350 -12.204 4.843 1.00 34.52 C ATOM 762 C SER A 49 6.349 -13.379 4.792 1.00 14.23 C ATOM 763 O SER A 49 7.403 -13.271 4.156 1.00 24.21 O ATOM 764 CB SER A 49 5.604 -11.353 6.085 1.00 43.55 C ATOM 765 OG SER A 49 5.165 -12.020 7.255 1.00 53.03 O ATOM 0 H SER A 49 3.375 -12.263 5.566 1.00 43.22 H new ATOM 0 HA SER A 49 5.518 -11.611 3.944 1.00 34.52 H new ATOM 0 HB2 SER A 49 6.668 -11.130 6.166 1.00 43.55 H new ATOM 0 HB3 SER A 49 5.085 -10.399 5.989 1.00 43.55 H new ATOM 0 HG SER A 49 5.339 -11.456 8.038 1.00 53.03 H new ATOM 771 N GLU A 50 5.999 -14.503 5.435 1.00 13.31 N ATOM 772 CA GLU A 50 6.894 -15.669 5.495 1.00 24.31 C ATOM 773 C GLU A 50 7.195 -16.223 4.099 1.00 22.51 C ATOM 774 O GLU A 50 8.234 -16.845 3.875 1.00 53.43 O ATOM 775 CB GLU A 50 6.302 -16.784 6.375 1.00 61.20 C ATOM 776 CG GLU A 50 5.021 -17.390 5.828 1.00 24.51 C ATOM 777 CD GLU A 50 4.652 -18.699 6.490 1.00 2.22 C ATOM 778 OE1 GLU A 50 4.000 -18.678 7.555 1.00 12.33 O ATOM 779 OE2 GLU A 50 5.000 -19.764 5.935 1.00 21.34 O ATOM 0 H GLU A 50 5.109 -14.629 5.918 1.00 13.31 H new ATOM 0 HA GLU A 50 7.827 -15.325 5.941 1.00 24.31 H new ATOM 0 HB2 GLU A 50 7.044 -17.574 6.491 1.00 61.20 H new ATOM 0 HB3 GLU A 50 6.106 -16.382 7.369 1.00 61.20 H new ATOM 0 HG2 GLU A 50 4.205 -16.680 5.961 1.00 24.51 H new ATOM 0 HG3 GLU A 50 5.132 -17.551 4.756 1.00 24.51 H new ATOM 786 N ARG A 51 6.284 -15.991 3.170 1.00 33.31 N ATOM 787 CA ARG A 51 6.441 -16.474 1.814 1.00 54.21 C ATOM 788 C ARG A 51 7.087 -15.413 0.928 1.00 43.11 C ATOM 789 O ARG A 51 7.923 -15.726 0.085 1.00 14.23 O ATOM 790 CB ARG A 51 5.086 -16.905 1.256 1.00 5.14 C ATOM 791 CG ARG A 51 5.095 -17.272 -0.217 1.00 21.01 C ATOM 792 CD ARG A 51 3.728 -17.756 -0.654 1.00 13.15 C ATOM 793 NE ARG A 51 3.523 -17.609 -2.090 1.00 22.50 N ATOM 794 CZ ARG A 51 2.352 -17.292 -2.646 1.00 31.33 C ATOM 795 NH1 ARG A 51 1.268 -17.154 -1.891 1.00 51.24 N ATOM 796 NH2 ARG A 51 2.266 -17.127 -3.950 1.00 20.15 N ATOM 0 H ARG A 51 5.424 -15.468 3.334 1.00 33.31 H new ATOM 0 HA ARG A 51 7.104 -17.339 1.825 1.00 54.21 H new ATOM 0 HB2 ARG A 51 4.729 -17.761 1.828 1.00 5.14 H new ATOM 0 HB3 ARG A 51 4.371 -16.097 1.411 1.00 5.14 H new ATOM 0 HG2 ARG A 51 5.387 -16.406 -0.811 1.00 21.01 H new ATOM 0 HG3 ARG A 51 5.837 -18.049 -0.399 1.00 21.01 H new ATOM 0 HD2 ARG A 51 3.610 -18.804 -0.378 1.00 13.15 H new ATOM 0 HD3 ARG A 51 2.959 -17.197 -0.120 1.00 13.15 H new ATOM 0 HE ARG A 51 4.322 -17.757 -2.706 1.00 22.50 H new ATOM 0 HH11 ARG A 51 1.329 -17.290 -0.882 1.00 51.24 H new ATOM 0 HH12 ARG A 51 0.375 -16.912 -2.320 1.00 51.24 H new ATOM 0 HH21 ARG A 51 3.094 -17.242 -4.534 1.00 20.15 H new ATOM 0 HH22 ARG A 51 1.371 -16.885 -4.375 1.00 20.15 H new ATOM 810 N TRP A 52 6.710 -14.173 1.134 1.00 21.53 N ATOM 811 CA TRP A 52 7.240 -13.038 0.374 1.00 43.43 C ATOM 812 C TRP A 52 8.765 -12.983 0.454 1.00 4.42 C ATOM 813 O TRP A 52 9.449 -12.766 -0.550 1.00 44.32 O ATOM 814 CB TRP A 52 6.633 -11.721 0.897 1.00 40.11 C ATOM 815 CG TRP A 52 7.335 -10.481 0.402 1.00 51.31 C ATOM 816 CD1 TRP A 52 8.206 -9.699 1.106 1.00 4.55 C ATOM 817 CD2 TRP A 52 7.230 -9.888 -0.901 1.00 31.23 C ATOM 818 NE1 TRP A 52 8.648 -8.663 0.323 1.00 75.13 N ATOM 819 CE2 TRP A 52 8.065 -8.755 -0.912 1.00 52.13 C ATOM 820 CE3 TRP A 52 6.516 -10.203 -2.055 1.00 3.04 C ATOM 821 CZ2 TRP A 52 8.203 -7.941 -2.032 1.00 11.52 C ATOM 822 CZ3 TRP A 52 6.653 -9.394 -3.166 1.00 11.23 C ATOM 823 CH2 TRP A 52 7.491 -8.278 -3.147 1.00 2.34 C ATOM 0 H TRP A 52 6.021 -13.909 1.838 1.00 21.53 H new ATOM 0 HA TRP A 52 6.962 -13.171 -0.671 1.00 43.43 H new ATOM 0 HB2 TRP A 52 5.585 -11.674 0.602 1.00 40.11 H new ATOM 0 HB3 TRP A 52 6.658 -11.729 1.987 1.00 40.11 H new ATOM 0 HD1 TRP A 52 8.503 -9.871 2.130 1.00 4.55 H new ATOM 0 HE1 TRP A 52 9.306 -7.940 0.614 1.00 75.13 H new ATOM 0 HE3 TRP A 52 5.866 -11.065 -2.080 1.00 3.04 H new ATOM 0 HZ2 TRP A 52 8.849 -7.075 -2.020 1.00 11.52 H new ATOM 0 HZ3 TRP A 52 6.102 -9.629 -4.065 1.00 11.23 H new ATOM 0 HH2 TRP A 52 7.578 -7.668 -4.034 1.00 2.34 H new ATOM 834 N LYS A 53 9.286 -13.204 1.645 1.00 43.31 N ATOM 835 CA LYS A 53 10.718 -13.130 1.885 1.00 34.21 C ATOM 836 C LYS A 53 11.472 -14.293 1.240 1.00 73.20 C ATOM 837 O LYS A 53 12.669 -14.189 0.965 1.00 52.45 O ATOM 838 CB LYS A 53 10.994 -13.101 3.383 1.00 31.12 C ATOM 839 CG LYS A 53 10.350 -11.927 4.102 1.00 44.44 C ATOM 840 CD LYS A 53 10.549 -12.021 5.605 1.00 61.20 C ATOM 841 CE LYS A 53 12.019 -11.928 5.979 1.00 1.34 C ATOM 842 NZ LYS A 53 12.234 -12.133 7.428 1.00 22.42 N ATOM 0 H LYS A 53 8.735 -13.439 2.470 1.00 43.31 H new ATOM 0 HA LYS A 53 11.079 -12.210 1.425 1.00 34.21 H new ATOM 0 HB2 LYS A 53 10.634 -14.029 3.827 1.00 31.12 H new ATOM 0 HB3 LYS A 53 12.072 -13.067 3.544 1.00 31.12 H new ATOM 0 HG2 LYS A 53 10.778 -10.994 3.734 1.00 44.44 H new ATOM 0 HG3 LYS A 53 9.284 -11.900 3.876 1.00 44.44 H new ATOM 0 HD2 LYS A 53 9.996 -11.221 6.097 1.00 61.20 H new ATOM 0 HD3 LYS A 53 10.139 -12.963 5.969 1.00 61.20 H new ATOM 0 HE2 LYS A 53 12.584 -12.674 5.419 1.00 1.34 H new ATOM 0 HE3 LYS A 53 12.406 -10.951 5.689 1.00 1.34 H new ATOM 0 HZ1 LYS A 53 13.249 -12.062 7.642 1.00 22.42 H new ATOM 0 HZ2 LYS A 53 11.716 -11.406 7.962 1.00 22.42 H new ATOM 0 HZ3 LYS A 53 11.888 -13.075 7.700 1.00 22.42 H new ATOM 856 N THR A 54 10.783 -15.389 0.996 1.00 63.51 N ATOM 857 CA THR A 54 11.421 -16.561 0.433 1.00 43.25 C ATOM 858 C THR A 54 11.227 -16.665 -1.082 1.00 5.33 C ATOM 859 O THR A 54 11.761 -17.576 -1.720 1.00 52.14 O ATOM 860 CB THR A 54 10.923 -17.848 1.118 1.00 42.12 C ATOM 861 OG1 THR A 54 9.496 -17.801 1.266 1.00 70.24 O ATOM 862 CG2 THR A 54 11.572 -18.012 2.485 1.00 63.12 C ATOM 0 H THR A 54 9.785 -15.493 1.178 1.00 63.51 H new ATOM 0 HA THR A 54 12.489 -16.448 0.620 1.00 43.25 H new ATOM 0 HB THR A 54 11.197 -18.699 0.495 1.00 42.12 H new ATOM 0 HG1 THR A 54 9.271 -17.458 2.156 1.00 70.24 H new ATOM 0 HG21 THR A 54 11.208 -18.926 2.953 1.00 63.12 H new ATOM 0 HG22 THR A 54 12.654 -18.070 2.369 1.00 63.12 H new ATOM 0 HG23 THR A 54 11.319 -17.157 3.113 1.00 63.12 H new ATOM 870 N MET A 55 10.475 -15.732 -1.661 1.00 14.22 N ATOM 871 CA MET A 55 10.246 -15.744 -3.104 1.00 44.33 C ATOM 872 C MET A 55 11.457 -15.209 -3.848 1.00 61.42 C ATOM 873 O MET A 55 12.171 -14.335 -3.348 1.00 33.41 O ATOM 874 CB MET A 55 9.005 -14.946 -3.486 1.00 74.25 C ATOM 875 CG MET A 55 7.702 -15.544 -2.995 1.00 53.22 C ATOM 876 SD MET A 55 6.270 -14.891 -3.875 1.00 72.51 S ATOM 877 CE MET A 55 6.552 -13.134 -3.732 1.00 13.22 C ATOM 0 H MET A 55 10.019 -14.968 -1.162 1.00 14.22 H new ATOM 0 HA MET A 55 10.082 -16.782 -3.394 1.00 44.33 H new ATOM 0 HB2 MET A 55 9.100 -13.936 -3.088 1.00 74.25 H new ATOM 0 HB3 MET A 55 8.964 -14.858 -4.572 1.00 74.25 H new ATOM 0 HG2 MET A 55 7.735 -16.627 -3.114 1.00 53.22 H new ATOM 0 HG3 MET A 55 7.592 -15.343 -1.929 1.00 53.22 H new ATOM 0 HE1 MET A 55 5.597 -12.609 -3.756 1.00 13.22 H new ATOM 0 HE2 MET A 55 7.059 -12.922 -2.791 1.00 13.22 H new ATOM 0 HE3 MET A 55 7.172 -12.796 -4.562 1.00 13.22 H new ATOM 887 N SER A 56 11.690 -15.737 -5.033 1.00 3.44 N ATOM 888 CA SER A 56 12.839 -15.356 -5.829 1.00 51.50 C ATOM 889 C SER A 56 12.587 -14.082 -6.664 1.00 41.20 C ATOM 890 O SER A 56 11.497 -13.494 -6.624 1.00 53.20 O ATOM 891 CB SER A 56 13.258 -16.521 -6.720 1.00 25.01 C ATOM 892 OG SER A 56 13.617 -17.654 -5.933 1.00 52.30 O ATOM 0 H SER A 56 11.092 -16.438 -5.469 1.00 3.44 H new ATOM 0 HA SER A 56 13.651 -15.116 -5.143 1.00 51.50 H new ATOM 0 HB2 SER A 56 12.441 -16.783 -7.392 1.00 25.01 H new ATOM 0 HB3 SER A 56 14.101 -16.223 -7.344 1.00 25.01 H new ATOM 0 HG SER A 56 13.881 -18.391 -6.522 1.00 52.30 H new ATOM 898 N ALA A 57 13.613 -13.690 -7.417 1.00 23.30 N ATOM 899 CA ALA A 57 13.587 -12.461 -8.225 1.00 53.23 C ATOM 900 C ALA A 57 12.360 -12.349 -9.139 1.00 22.45 C ATOM 901 O ALA A 57 11.682 -11.325 -9.143 1.00 21.44 O ATOM 902 CB ALA A 57 14.862 -12.341 -9.043 1.00 35.11 C ATOM 0 H ALA A 57 14.487 -14.211 -7.488 1.00 23.30 H new ATOM 0 HA ALA A 57 13.518 -11.634 -7.518 1.00 53.23 H new ATOM 0 HB1 ALA A 57 14.829 -11.427 -9.636 1.00 35.11 H new ATOM 0 HB2 ALA A 57 15.722 -12.309 -8.374 1.00 35.11 H new ATOM 0 HB3 ALA A 57 14.951 -13.201 -9.707 1.00 35.11 H new ATOM 908 N LYS A 58 12.067 -13.400 -9.894 1.00 3.35 N ATOM 909 CA LYS A 58 10.955 -13.364 -10.853 1.00 61.34 C ATOM 910 C LYS A 58 9.599 -13.361 -10.154 1.00 4.11 C ATOM 911 O LYS A 58 8.604 -12.876 -10.706 1.00 25.10 O ATOM 912 CB LYS A 58 11.044 -14.529 -11.848 1.00 50.14 C ATOM 913 CG LYS A 58 11.892 -14.239 -13.089 1.00 0.45 C ATOM 914 CD LYS A 58 13.328 -13.880 -12.739 1.00 12.24 C ATOM 915 CE LYS A 58 14.140 -13.582 -13.989 1.00 13.44 C ATOM 916 NZ LYS A 58 15.530 -13.173 -13.668 1.00 54.11 N ATOM 0 H LYS A 58 12.575 -14.284 -9.867 1.00 3.35 H new ATOM 0 HA LYS A 58 11.043 -12.429 -11.406 1.00 61.34 H new ATOM 0 HB2 LYS A 58 11.458 -15.397 -11.335 1.00 50.14 H new ATOM 0 HB3 LYS A 58 10.036 -14.797 -12.166 1.00 50.14 H new ATOM 0 HG2 LYS A 58 11.887 -15.112 -13.741 1.00 0.45 H new ATOM 0 HG3 LYS A 58 11.442 -13.420 -13.650 1.00 0.45 H new ATOM 0 HD2 LYS A 58 13.338 -13.012 -12.080 1.00 12.24 H new ATOM 0 HD3 LYS A 58 13.788 -14.702 -12.191 1.00 12.24 H new ATOM 0 HE2 LYS A 58 14.161 -14.466 -14.626 1.00 13.44 H new ATOM 0 HE3 LYS A 58 13.652 -12.790 -14.558 1.00 13.44 H new ATOM 0 HZ1 LYS A 58 16.047 -12.980 -14.549 1.00 54.11 H new ATOM 0 HZ2 LYS A 58 15.513 -12.314 -13.081 1.00 54.11 H new ATOM 0 HZ3 LYS A 58 16.006 -13.938 -13.148 1.00 54.11 H new ATOM 930 N GLU A 59 9.559 -13.897 -8.947 1.00 55.13 N ATOM 931 CA GLU A 59 8.329 -13.930 -8.170 1.00 32.25 C ATOM 932 C GLU A 59 8.034 -12.548 -7.607 1.00 21.42 C ATOM 933 O GLU A 59 6.884 -12.134 -7.511 1.00 21.31 O ATOM 934 CB GLU A 59 8.442 -14.947 -7.040 1.00 63.13 C ATOM 935 CG GLU A 59 8.645 -16.377 -7.512 1.00 33.15 C ATOM 936 CD GLU A 59 7.510 -16.873 -8.381 1.00 60.31 C ATOM 937 OE1 GLU A 59 6.530 -17.410 -7.836 1.00 24.25 O ATOM 938 OE2 GLU A 59 7.597 -16.736 -9.616 1.00 64.10 O ATOM 0 H GLU A 59 10.364 -14.316 -8.482 1.00 55.13 H new ATOM 0 HA GLU A 59 7.509 -14.229 -8.823 1.00 32.25 H new ATOM 0 HB2 GLU A 59 9.275 -14.667 -6.395 1.00 63.13 H new ATOM 0 HB3 GLU A 59 7.538 -14.901 -6.432 1.00 63.13 H new ATOM 0 HG2 GLU A 59 9.579 -16.442 -8.070 1.00 33.15 H new ATOM 0 HG3 GLU A 59 8.746 -17.030 -6.645 1.00 33.15 H new ATOM 945 N LYS A 60 9.093 -11.830 -7.270 1.00 41.23 N ATOM 946 CA LYS A 60 8.972 -10.483 -6.743 1.00 45.41 C ATOM 947 C LYS A 60 8.768 -9.484 -7.866 1.00 10.41 C ATOM 948 O LYS A 60 8.016 -8.521 -7.721 1.00 53.44 O ATOM 949 CB LYS A 60 10.205 -10.101 -5.926 1.00 54.32 C ATOM 950 CG LYS A 60 10.361 -10.879 -4.629 1.00 10.33 C ATOM 951 CD LYS A 60 11.559 -10.380 -3.843 1.00 2.34 C ATOM 952 CE LYS A 60 11.673 -11.063 -2.491 1.00 64.02 C ATOM 953 NZ LYS A 60 12.809 -10.523 -1.700 1.00 11.33 N ATOM 0 H LYS A 60 10.054 -12.163 -7.354 1.00 41.23 H new ATOM 0 HA LYS A 60 8.101 -10.461 -6.088 1.00 45.41 H new ATOM 0 HB2 LYS A 60 11.094 -10.255 -6.538 1.00 54.32 H new ATOM 0 HB3 LYS A 60 10.158 -9.037 -5.694 1.00 54.32 H new ATOM 0 HG2 LYS A 60 9.458 -10.777 -4.028 1.00 10.33 H new ATOM 0 HG3 LYS A 60 10.480 -11.940 -4.848 1.00 10.33 H new ATOM 0 HD2 LYS A 60 12.469 -10.556 -4.417 1.00 2.34 H new ATOM 0 HD3 LYS A 60 11.476 -9.303 -3.700 1.00 2.34 H new ATOM 0 HE2 LYS A 60 10.745 -10.928 -1.935 1.00 64.02 H new ATOM 0 HE3 LYS A 60 11.806 -12.135 -2.634 1.00 64.02 H new ATOM 0 HZ1 LYS A 60 12.857 -11.012 -0.783 1.00 11.33 H new ATOM 0 HZ2 LYS A 60 13.697 -10.674 -2.220 1.00 11.33 H new ATOM 0 HZ3 LYS A 60 12.669 -9.505 -1.542 1.00 11.33 H new ATOM 967 N GLY A 61 9.428 -9.735 -8.994 1.00 20.43 N ATOM 968 CA GLY A 61 9.335 -8.851 -10.144 1.00 73.54 C ATOM 969 C GLY A 61 7.910 -8.628 -10.608 1.00 31.31 C ATOM 970 O GLY A 61 7.585 -7.563 -11.136 1.00 24.21 O ATOM 0 H GLY A 61 10.032 -10.545 -9.132 1.00 20.43 H new ATOM 0 HA2 GLY A 61 9.784 -7.890 -9.893 1.00 73.54 H new ATOM 0 HA3 GLY A 61 9.917 -9.270 -10.965 1.00 73.54 H new ATOM 974 N LYS A 62 7.059 -9.630 -10.414 1.00 54.40 N ATOM 975 CA LYS A 62 5.657 -9.525 -10.797 1.00 54.13 C ATOM 976 C LYS A 62 4.954 -8.462 -9.955 1.00 4.23 C ATOM 977 O LYS A 62 4.176 -7.655 -10.469 1.00 0.24 O ATOM 978 CB LYS A 62 4.950 -10.874 -10.639 1.00 4.43 C ATOM 979 CG LYS A 62 3.478 -10.836 -11.020 1.00 61.43 C ATOM 980 CD LYS A 62 2.806 -12.182 -10.813 1.00 61.41 C ATOM 981 CE LYS A 62 1.333 -12.112 -11.175 1.00 71.25 C ATOM 982 NZ LYS A 62 0.652 -13.417 -11.001 1.00 4.04 N ATOM 0 H LYS A 62 7.316 -10.523 -9.994 1.00 54.40 H new ATOM 0 HA LYS A 62 5.611 -9.231 -11.846 1.00 54.13 H new ATOM 0 HB2 LYS A 62 5.458 -11.616 -11.256 1.00 4.43 H new ATOM 0 HB3 LYS A 62 5.041 -11.204 -9.604 1.00 4.43 H new ATOM 0 HG2 LYS A 62 2.968 -10.080 -10.424 1.00 61.43 H new ATOM 0 HG3 LYS A 62 3.380 -10.538 -12.064 1.00 61.43 H new ATOM 0 HD2 LYS A 62 3.300 -12.938 -11.424 1.00 61.41 H new ATOM 0 HD3 LYS A 62 2.915 -12.492 -9.774 1.00 61.41 H new ATOM 0 HE2 LYS A 62 0.843 -11.362 -10.554 1.00 71.25 H new ATOM 0 HE3 LYS A 62 1.230 -11.785 -12.210 1.00 71.25 H new ATOM 0 HZ1 LYS A 62 -0.351 -13.322 -11.259 1.00 4.04 H new ATOM 0 HZ2 LYS A 62 1.102 -14.128 -11.613 1.00 4.04 H new ATOM 0 HZ3 LYS A 62 0.727 -13.718 -10.008 1.00 4.04 H new ATOM 996 N PHE A 63 5.244 -8.461 -8.666 1.00 32.00 N ATOM 997 CA PHE A 63 4.645 -7.506 -7.755 1.00 1.52 C ATOM 998 C PHE A 63 5.263 -6.134 -7.947 1.00 24.03 C ATOM 999 O PHE A 63 4.595 -5.113 -7.768 1.00 61.54 O ATOM 1000 CB PHE A 63 4.768 -7.989 -6.309 1.00 73.32 C ATOM 1001 CG PHE A 63 4.019 -9.271 -6.066 1.00 41.33 C ATOM 1002 CD1 PHE A 63 2.665 -9.253 -5.784 1.00 33.00 C ATOM 1003 CD2 PHE A 63 4.662 -10.493 -6.145 1.00 62.55 C ATOM 1004 CE1 PHE A 63 1.966 -10.426 -5.580 1.00 31.14 C ATOM 1005 CE2 PHE A 63 3.969 -11.672 -5.946 1.00 22.32 C ATOM 1006 CZ PHE A 63 2.618 -11.637 -5.663 1.00 71.22 C ATOM 0 H PHE A 63 5.893 -9.114 -8.227 1.00 32.00 H new ATOM 0 HA PHE A 63 3.582 -7.423 -7.980 1.00 1.52 H new ATOM 0 HB2 PHE A 63 5.821 -8.135 -6.066 1.00 73.32 H new ATOM 0 HB3 PHE A 63 4.390 -7.218 -5.638 1.00 73.32 H new ATOM 0 HD1 PHE A 63 2.147 -8.307 -5.722 1.00 33.00 H new ATOM 0 HD2 PHE A 63 5.719 -10.526 -6.365 1.00 62.55 H new ATOM 0 HE1 PHE A 63 0.910 -10.394 -5.356 1.00 31.14 H new ATOM 0 HE2 PHE A 63 4.483 -12.619 -6.012 1.00 22.32 H new ATOM 0 HZ PHE A 63 2.074 -12.557 -5.507 1.00 71.22 H new ATOM 1016 N GLU A 64 6.540 -6.114 -8.328 1.00 12.43 N ATOM 1017 CA GLU A 64 7.218 -4.873 -8.655 1.00 52.55 C ATOM 1018 C GLU A 64 6.489 -4.207 -9.817 1.00 3.31 C ATOM 1019 O GLU A 64 5.990 -3.097 -9.688 1.00 12.10 O ATOM 1020 CB GLU A 64 8.676 -5.141 -9.047 1.00 73.43 C ATOM 1021 CG GLU A 64 9.529 -5.754 -7.946 1.00 4.03 C ATOM 1022 CD GLU A 64 9.788 -4.807 -6.797 1.00 42.34 C ATOM 1023 OE1 GLU A 64 10.428 -3.755 -7.019 1.00 23.13 O ATOM 1024 OE2 GLU A 64 9.386 -5.115 -5.665 1.00 31.11 O ATOM 0 H GLU A 64 7.121 -6.948 -8.416 1.00 12.43 H new ATOM 0 HA GLU A 64 7.212 -4.220 -7.782 1.00 52.55 H new ATOM 0 HB2 GLU A 64 8.689 -5.806 -9.911 1.00 73.43 H new ATOM 0 HB3 GLU A 64 9.132 -4.202 -9.361 1.00 73.43 H new ATOM 0 HG2 GLU A 64 9.034 -6.648 -7.567 1.00 4.03 H new ATOM 0 HG3 GLU A 64 10.482 -6.072 -8.368 1.00 4.03 H new ATOM 1031 N ASP A 65 6.476 -4.895 -10.967 1.00 14.54 N ATOM 1032 CA ASP A 65 5.735 -4.449 -12.165 1.00 53.21 C ATOM 1033 C ASP A 65 4.360 -3.859 -11.837 1.00 4.13 C ATOM 1034 O ASP A 65 4.045 -2.743 -12.258 1.00 11.43 O ATOM 1035 CB ASP A 65 5.569 -5.599 -13.161 1.00 61.14 C ATOM 1036 CG ASP A 65 4.813 -5.173 -14.405 1.00 71.54 C ATOM 1037 OD1 ASP A 65 5.400 -4.443 -15.237 1.00 10.14 O ATOM 1038 OD2 ASP A 65 3.625 -5.545 -14.549 1.00 31.30 O ATOM 0 H ASP A 65 6.976 -5.774 -11.097 1.00 14.54 H new ATOM 0 HA ASP A 65 6.335 -3.655 -12.610 1.00 53.21 H new ATOM 0 HB2 ASP A 65 6.551 -5.976 -13.446 1.00 61.14 H new ATOM 0 HB3 ASP A 65 5.040 -6.421 -12.680 1.00 61.14 H new ATOM 1043 N MET A 66 3.551 -4.599 -11.085 1.00 4.44 N ATOM 1044 CA MET A 66 2.205 -4.137 -10.729 1.00 2.44 C ATOM 1045 C MET A 66 2.253 -2.845 -9.919 1.00 35.52 C ATOM 1046 O MET A 66 1.366 -1.992 -10.034 1.00 74.54 O ATOM 1047 CB MET A 66 1.432 -5.215 -9.968 1.00 53.25 C ATOM 1048 CG MET A 66 1.113 -6.444 -10.806 1.00 45.54 C ATOM 1049 SD MET A 66 0.032 -7.610 -9.956 1.00 71.34 S ATOM 1050 CE MET A 66 1.042 -8.047 -8.549 1.00 11.01 C ATOM 0 H MET A 66 3.797 -5.515 -10.711 1.00 4.44 H new ATOM 0 HA MET A 66 1.679 -3.932 -11.661 1.00 2.44 H new ATOM 0 HB2 MET A 66 2.013 -5.520 -9.098 1.00 53.25 H new ATOM 0 HB3 MET A 66 0.501 -4.788 -9.596 1.00 53.25 H new ATOM 0 HG2 MET A 66 0.641 -6.130 -11.737 1.00 45.54 H new ATOM 0 HG3 MET A 66 2.042 -6.947 -11.074 1.00 45.54 H new ATOM 0 HE1 MET A 66 0.546 -8.829 -7.974 1.00 11.01 H new ATOM 0 HE2 MET A 66 2.010 -8.409 -8.895 1.00 11.01 H new ATOM 0 HE3 MET A 66 1.187 -7.170 -7.918 1.00 11.01 H new ATOM 1060 N ALA A 67 3.291 -2.700 -9.112 1.00 41.12 N ATOM 1061 CA ALA A 67 3.479 -1.503 -8.316 1.00 25.12 C ATOM 1062 C ALA A 67 3.915 -0.335 -9.199 1.00 13.21 C ATOM 1063 O ALA A 67 3.551 0.815 -8.946 1.00 61.24 O ATOM 1064 CB ALA A 67 4.504 -1.752 -7.216 1.00 52.04 C ATOM 0 H ALA A 67 4.020 -3.403 -8.992 1.00 41.12 H new ATOM 0 HA ALA A 67 2.528 -1.245 -7.851 1.00 25.12 H new ATOM 0 HB1 ALA A 67 4.634 -0.844 -6.627 1.00 52.04 H new ATOM 0 HB2 ALA A 67 4.155 -2.557 -6.569 1.00 52.04 H new ATOM 0 HB3 ALA A 67 5.457 -2.033 -7.664 1.00 52.04 H new ATOM 1070 N LYS A 68 4.674 -0.647 -10.250 1.00 72.32 N ATOM 1071 CA LYS A 68 5.171 0.363 -11.188 1.00 51.12 C ATOM 1072 C LYS A 68 4.027 1.005 -11.969 1.00 4.42 C ATOM 1073 O LYS A 68 4.148 2.124 -12.458 1.00 1.05 O ATOM 1074 CB LYS A 68 6.177 -0.255 -12.167 1.00 61.11 C ATOM 1075 CG LYS A 68 7.399 -0.870 -11.507 1.00 34.44 C ATOM 1076 CD LYS A 68 8.328 -1.486 -12.541 1.00 42.23 C ATOM 1077 CE LYS A 68 9.520 -2.172 -11.890 1.00 75.51 C ATOM 1078 NZ LYS A 68 10.366 -1.222 -11.122 1.00 33.32 N ATOM 0 H LYS A 68 4.961 -1.600 -10.475 1.00 72.32 H new ATOM 0 HA LYS A 68 5.669 1.136 -10.602 1.00 51.12 H new ATOM 0 HB2 LYS A 68 5.671 -1.022 -12.753 1.00 61.11 H new ATOM 0 HB3 LYS A 68 6.505 0.515 -12.866 1.00 61.11 H new ATOM 0 HG2 LYS A 68 7.934 -0.107 -10.942 1.00 34.44 H new ATOM 0 HG3 LYS A 68 7.086 -1.633 -10.794 1.00 34.44 H new ATOM 0 HD2 LYS A 68 7.776 -2.209 -13.142 1.00 42.23 H new ATOM 0 HD3 LYS A 68 8.681 -0.710 -13.221 1.00 42.23 H new ATOM 0 HE2 LYS A 68 9.165 -2.959 -11.225 1.00 75.51 H new ATOM 0 HE3 LYS A 68 10.124 -2.653 -12.659 1.00 75.51 H new ATOM 0 HZ1 LYS A 68 11.234 -1.703 -10.811 1.00 33.32 H new ATOM 0 HZ2 LYS A 68 10.616 -0.413 -11.726 1.00 33.32 H new ATOM 0 HZ3 LYS A 68 9.841 -0.884 -10.291 1.00 33.32 H new ATOM 1092 N ALA A 69 2.931 0.285 -12.105 1.00 53.23 N ATOM 1093 CA ALA A 69 1.767 0.808 -12.803 1.00 63.51 C ATOM 1094 C ALA A 69 0.798 1.458 -11.826 1.00 24.20 C ATOM 1095 O ALA A 69 -0.055 2.250 -12.212 1.00 40.32 O ATOM 1096 CB ALA A 69 1.074 -0.298 -13.573 1.00 55.03 C ATOM 0 H ALA A 69 2.819 -0.662 -11.743 1.00 53.23 H new ATOM 0 HA ALA A 69 2.104 1.568 -13.508 1.00 63.51 H new ATOM 0 HB1 ALA A 69 0.205 0.108 -14.090 1.00 55.03 H new ATOM 0 HB2 ALA A 69 1.765 -0.722 -14.302 1.00 55.03 H new ATOM 0 HB3 ALA A 69 0.753 -1.077 -12.881 1.00 55.03 H new ATOM 1102 N ASP A 70 0.948 1.129 -10.556 1.00 72.41 N ATOM 1103 CA ASP A 70 0.054 1.641 -9.521 1.00 71.02 C ATOM 1104 C ASP A 70 0.518 3.010 -9.016 1.00 74.11 C ATOM 1105 O ASP A 70 -0.203 3.700 -8.307 1.00 2.01 O ATOM 1106 CB ASP A 70 -0.045 0.640 -8.367 1.00 71.33 C ATOM 1107 CG ASP A 70 -1.096 1.019 -7.339 1.00 72.24 C ATOM 1108 OD1 ASP A 70 -2.290 1.104 -7.707 1.00 52.45 O ATOM 1109 OD2 ASP A 70 -0.736 1.210 -6.157 1.00 3.24 O ATOM 0 H ASP A 70 1.680 0.509 -10.211 1.00 72.41 H new ATOM 0 HA ASP A 70 -0.936 1.770 -9.958 1.00 71.02 H new ATOM 0 HB2 ASP A 70 -0.277 -0.346 -8.768 1.00 71.33 H new ATOM 0 HB3 ASP A 70 0.925 0.564 -7.875 1.00 71.33 H new ATOM 1114 N LYS A 71 1.732 3.402 -9.397 1.00 44.00 N ATOM 1115 CA LYS A 71 2.292 4.705 -8.996 1.00 63.11 C ATOM 1116 C LYS A 71 1.448 5.865 -9.547 1.00 0.24 C ATOM 1117 O LYS A 71 1.533 6.998 -9.068 1.00 52.43 O ATOM 1118 CB LYS A 71 3.734 4.844 -9.490 1.00 0.31 C ATOM 1119 CG LYS A 71 3.864 4.821 -10.999 1.00 24.25 C ATOM 1120 CD LYS A 71 5.256 5.220 -11.446 1.00 3.52 C ATOM 1121 CE LYS A 71 5.353 5.264 -12.961 1.00 53.44 C ATOM 1122 NZ LYS A 71 4.276 6.091 -13.561 1.00 21.52 N ATOM 0 H LYS A 71 2.352 2.842 -9.982 1.00 44.00 H new ATOM 0 HA LYS A 71 2.277 4.749 -7.907 1.00 63.11 H new ATOM 0 HB2 LYS A 71 4.150 5.778 -9.112 1.00 0.31 H new ATOM 0 HB3 LYS A 71 4.332 4.036 -9.070 1.00 0.31 H new ATOM 0 HG2 LYS A 71 3.635 3.822 -11.369 1.00 24.25 H new ATOM 0 HG3 LYS A 71 3.132 5.499 -11.438 1.00 24.25 H new ATOM 0 HD2 LYS A 71 5.507 6.197 -11.034 1.00 3.52 H new ATOM 0 HD3 LYS A 71 5.985 4.511 -11.052 1.00 3.52 H new ATOM 0 HE2 LYS A 71 6.324 5.666 -13.251 1.00 53.44 H new ATOM 0 HE3 LYS A 71 5.296 4.250 -13.358 1.00 53.44 H new ATOM 0 HZ1 LYS A 71 4.553 6.378 -14.522 1.00 21.52 H new ATOM 0 HZ2 LYS A 71 3.397 5.537 -13.605 1.00 21.52 H new ATOM 0 HZ3 LYS A 71 4.123 6.938 -12.977 1.00 21.52 H new ATOM 1136 N ALA A 72 0.605 5.542 -10.509 1.00 34.40 N ATOM 1137 CA ALA A 72 -0.244 6.512 -11.191 1.00 30.43 C ATOM 1138 C ALA A 72 -1.303 7.106 -10.257 1.00 74.20 C ATOM 1139 O ALA A 72 -1.986 8.061 -10.614 1.00 32.34 O ATOM 1140 CB ALA A 72 -0.903 5.870 -12.399 1.00 65.12 C ATOM 0 H ALA A 72 0.486 4.587 -10.847 1.00 34.40 H new ATOM 0 HA ALA A 72 0.393 7.333 -11.521 1.00 30.43 H new ATOM 0 HB1 ALA A 72 -1.535 6.603 -12.901 1.00 65.12 H new ATOM 0 HB2 ALA A 72 -0.135 5.519 -13.089 1.00 65.12 H new ATOM 0 HB3 ALA A 72 -1.513 5.026 -12.075 1.00 65.12 H new ATOM 1146 N ARG A 73 -1.412 6.553 -9.057 1.00 21.22 N ATOM 1147 CA ARG A 73 -2.440 6.974 -8.118 1.00 54.40 C ATOM 1148 C ARG A 73 -1.936 8.114 -7.229 1.00 11.33 C ATOM 1149 O ARG A 73 -2.716 8.961 -6.793 1.00 70.11 O ATOM 1150 CB ARG A 73 -2.893 5.791 -7.254 1.00 25.23 C ATOM 1151 CG ARG A 73 -1.867 5.354 -6.223 1.00 65.31 C ATOM 1152 CD ARG A 73 -2.121 3.944 -5.742 1.00 64.31 C ATOM 1153 NE ARG A 73 -3.438 3.775 -5.138 1.00 73.34 N ATOM 1154 CZ ARG A 73 -3.863 2.636 -4.596 1.00 21.40 C ATOM 1155 NH1 ARG A 73 -3.098 1.544 -4.640 1.00 63.23 N ATOM 1156 NH2 ARG A 73 -5.061 2.576 -4.038 1.00 61.33 N ATOM 0 H ARG A 73 -0.801 5.813 -8.712 1.00 21.22 H new ATOM 0 HA ARG A 73 -3.292 7.338 -8.692 1.00 54.40 H new ATOM 0 HB2 ARG A 73 -3.817 6.060 -6.742 1.00 25.23 H new ATOM 0 HB3 ARG A 73 -3.124 4.947 -7.903 1.00 25.23 H new ATOM 0 HG2 ARG A 73 -0.868 5.416 -6.655 1.00 65.31 H new ATOM 0 HG3 ARG A 73 -1.891 6.037 -5.374 1.00 65.31 H new ATOM 0 HD2 ARG A 73 -2.022 3.256 -6.582 1.00 64.31 H new ATOM 0 HD3 ARG A 73 -1.356 3.671 -5.015 1.00 64.31 H new ATOM 0 HE ARG A 73 -4.070 4.576 -5.131 1.00 73.34 H new ATOM 0 HH11 ARG A 73 -2.183 1.580 -5.090 1.00 63.23 H new ATOM 0 HH12 ARG A 73 -3.428 0.673 -4.223 1.00 63.23 H new ATOM 0 HH21 ARG A 73 -5.659 3.402 -4.023 1.00 61.33 H new ATOM 0 HH22 ARG A 73 -5.387 1.703 -3.623 1.00 61.33 H new ATOM 1170 N TYR A 74 -0.625 8.141 -6.963 1.00 24.43 N ATOM 1171 CA TYR A 74 -0.068 9.175 -6.104 1.00 60.14 C ATOM 1172 C TYR A 74 0.520 10.313 -6.923 1.00 15.41 C ATOM 1173 O TYR A 74 0.526 11.458 -6.479 1.00 2.22 O ATOM 1174 CB TYR A 74 0.975 8.608 -5.107 1.00 44.12 C ATOM 1175 CG TYR A 74 2.353 8.343 -5.689 1.00 54.45 C ATOM 1176 CD1 TYR A 74 3.293 9.366 -5.784 1.00 62.04 C ATOM 1177 CD2 TYR A 74 2.717 7.081 -6.130 1.00 12.21 C ATOM 1178 CE1 TYR A 74 4.545 9.138 -6.304 1.00 63.31 C ATOM 1179 CE2 TYR A 74 3.975 6.845 -6.652 1.00 41.31 C ATOM 1180 CZ TYR A 74 4.884 7.879 -6.737 1.00 22.31 C ATOM 1181 OH TYR A 74 6.141 7.650 -7.259 1.00 0.30 O ATOM 0 H TYR A 74 0.053 7.470 -7.325 1.00 24.43 H new ATOM 0 HA TYR A 74 -0.892 9.574 -5.512 1.00 60.14 H new ATOM 0 HB2 TYR A 74 1.078 9.307 -4.277 1.00 44.12 H new ATOM 0 HB3 TYR A 74 0.588 7.677 -4.693 1.00 44.12 H new ATOM 0 HD1 TYR A 74 3.034 10.357 -5.443 1.00 62.04 H new ATOM 0 HD2 TYR A 74 2.007 6.270 -6.065 1.00 12.21 H new ATOM 0 HE1 TYR A 74 5.259 9.945 -6.372 1.00 63.31 H new ATOM 0 HE2 TYR A 74 4.245 5.856 -6.992 1.00 41.31 H new ATOM 0 HH TYR A 74 6.221 6.708 -7.517 1.00 0.30 H new ATOM 1191 N GLU A 75 1.020 9.994 -8.122 1.00 50.00 N ATOM 1192 CA GLU A 75 1.587 11.013 -9.002 1.00 63.33 C ATOM 1193 C GLU A 75 0.568 12.114 -9.253 1.00 64.13 C ATOM 1194 O GLU A 75 0.816 13.282 -8.937 1.00 24.32 O ATOM 1195 CB GLU A 75 2.061 10.400 -10.320 1.00 31.10 C ATOM 1196 CG GLU A 75 3.216 9.425 -10.162 1.00 54.42 C ATOM 1197 CD GLU A 75 3.725 8.912 -11.487 1.00 2.41 C ATOM 1198 OE1 GLU A 75 3.166 7.929 -12.004 1.00 70.25 O ATOM 1199 OE2 GLU A 75 4.688 9.494 -12.025 1.00 11.43 O ATOM 0 H GLU A 75 1.042 9.047 -8.500 1.00 50.00 H new ATOM 0 HA GLU A 75 2.456 11.448 -8.509 1.00 63.33 H new ATOM 0 HB2 GLU A 75 1.224 9.885 -10.792 1.00 31.10 H new ATOM 0 HB3 GLU A 75 2.363 11.201 -10.995 1.00 31.10 H new ATOM 0 HG2 GLU A 75 4.031 9.915 -9.629 1.00 54.42 H new ATOM 0 HG3 GLU A 75 2.895 8.583 -9.549 1.00 54.42 H new ATOM 1206 N ARG A 76 -0.575 11.742 -9.845 1.00 32.31 N ATOM 1207 CA ARG A 76 -1.704 12.661 -10.038 1.00 22.43 C ATOM 1208 C ARG A 76 -2.012 13.499 -8.782 1.00 33.11 C ATOM 1209 O ARG A 76 -2.432 14.649 -8.891 1.00 62.44 O ATOM 1210 CB ARG A 76 -2.959 11.878 -10.460 1.00 75.22 C ATOM 1211 CG ARG A 76 -3.455 10.883 -9.414 1.00 13.01 C ATOM 1212 CD ARG A 76 -4.676 10.119 -9.898 1.00 20.24 C ATOM 1213 NE ARG A 76 -4.373 9.277 -11.056 1.00 31.42 N ATOM 1214 CZ ARG A 76 -5.273 8.895 -11.963 1.00 45.23 C ATOM 1215 NH1 ARG A 76 -6.545 9.241 -11.824 1.00 40.21 N ATOM 1216 NH2 ARG A 76 -4.904 8.149 -12.994 1.00 22.12 N ATOM 0 H ARG A 76 -0.742 10.801 -10.202 1.00 32.31 H new ATOM 0 HA ARG A 76 -1.414 13.355 -10.827 1.00 22.43 H new ATOM 0 HB2 ARG A 76 -3.758 12.586 -10.680 1.00 75.22 H new ATOM 0 HB3 ARG A 76 -2.745 11.341 -11.384 1.00 75.22 H new ATOM 0 HG2 ARG A 76 -2.658 10.180 -9.174 1.00 13.01 H new ATOM 0 HG3 ARG A 76 -3.699 11.414 -8.494 1.00 13.01 H new ATOM 0 HD2 ARG A 76 -5.059 9.498 -9.088 1.00 20.24 H new ATOM 0 HD3 ARG A 76 -5.465 10.824 -10.159 1.00 20.24 H new ATOM 0 HE ARG A 76 -3.411 8.962 -11.177 1.00 31.42 H new ATOM 0 HH11 ARG A 76 -6.837 9.800 -11.022 1.00 40.21 H new ATOM 0 HH12 ARG A 76 -7.232 8.948 -12.519 1.00 40.21 H new ATOM 0 HH21 ARG A 76 -3.929 7.865 -13.095 1.00 22.12 H new ATOM 0 HH22 ARG A 76 -5.594 7.858 -13.686 1.00 22.12 H new ATOM 1230 N GLU A 77 -1.787 12.933 -7.607 1.00 33.41 N ATOM 1231 CA GLU A 77 -2.076 13.636 -6.363 1.00 21.10 C ATOM 1232 C GLU A 77 -1.011 14.682 -6.055 1.00 4.11 C ATOM 1233 O GLU A 77 -1.323 15.787 -5.627 1.00 2.33 O ATOM 1234 CB GLU A 77 -2.205 12.654 -5.203 1.00 1.04 C ATOM 1235 CG GLU A 77 -3.403 11.734 -5.320 1.00 73.15 C ATOM 1236 CD GLU A 77 -4.715 12.489 -5.301 1.00 13.13 C ATOM 1237 OE1 GLU A 77 -5.155 12.959 -6.369 1.00 63.30 O ATOM 1238 OE2 GLU A 77 -5.316 12.610 -4.215 1.00 10.54 O ATOM 0 H GLU A 77 -1.407 11.994 -7.486 1.00 33.41 H new ATOM 0 HA GLU A 77 -3.028 14.151 -6.491 1.00 21.10 H new ATOM 0 HB2 GLU A 77 -1.299 12.051 -5.145 1.00 1.04 H new ATOM 0 HB3 GLU A 77 -2.276 13.213 -4.270 1.00 1.04 H new ATOM 0 HG2 GLU A 77 -3.329 11.162 -6.245 1.00 73.15 H new ATOM 0 HG3 GLU A 77 -3.388 11.016 -4.500 1.00 73.15 H new ATOM 1245 N MET A 78 0.241 14.335 -6.293 1.00 72.53 N ATOM 1246 CA MET A 78 1.341 15.251 -6.021 1.00 53.25 C ATOM 1247 C MET A 78 1.341 16.420 -6.995 1.00 71.14 C ATOM 1248 O MET A 78 1.523 17.566 -6.597 1.00 22.23 O ATOM 1249 CB MET A 78 2.689 14.528 -6.076 1.00 4.22 C ATOM 1250 CG MET A 78 2.859 13.449 -5.020 1.00 31.21 C ATOM 1251 SD MET A 78 4.552 12.830 -4.922 1.00 31.55 S ATOM 1252 CE MET A 78 5.413 14.317 -4.403 1.00 51.11 C ATOM 0 H MET A 78 0.524 13.431 -6.672 1.00 72.53 H new ATOM 0 HA MET A 78 1.194 15.640 -5.013 1.00 53.25 H new ATOM 0 HB2 MET A 78 2.808 14.078 -7.062 1.00 4.22 H new ATOM 0 HB3 MET A 78 3.487 15.261 -5.962 1.00 4.22 H new ATOM 0 HG2 MET A 78 2.566 13.848 -4.049 1.00 31.21 H new ATOM 0 HG3 MET A 78 2.186 12.621 -5.241 1.00 31.21 H new ATOM 0 HE1 MET A 78 6.135 14.067 -3.626 1.00 51.11 H new ATOM 0 HE2 MET A 78 5.934 14.752 -5.256 1.00 51.11 H new ATOM 0 HE3 MET A 78 4.693 15.036 -4.012 1.00 51.11 H new ATOM 1262 N LYS A 79 1.114 16.125 -8.270 1.00 2.43 N ATOM 1263 CA LYS A 79 1.127 17.160 -9.303 1.00 52.45 C ATOM 1264 C LYS A 79 0.031 18.217 -9.093 1.00 31.31 C ATOM 1265 O LYS A 79 0.141 19.336 -9.594 1.00 52.40 O ATOM 1266 CB LYS A 79 1.073 16.552 -10.729 1.00 1.42 C ATOM 1267 CG LYS A 79 -0.187 15.750 -11.072 1.00 72.53 C ATOM 1268 CD LYS A 79 -1.366 16.653 -11.422 1.00 74.20 C ATOM 1269 CE LYS A 79 -2.566 15.849 -11.900 1.00 71.53 C ATOM 1270 NZ LYS A 79 -2.345 15.263 -13.244 1.00 22.41 N ATOM 0 H LYS A 79 0.920 15.185 -8.614 1.00 2.43 H new ATOM 0 HA LYS A 79 2.081 17.679 -9.207 1.00 52.45 H new ATOM 0 HB2 LYS A 79 1.171 17.362 -11.451 1.00 1.42 H new ATOM 0 HB3 LYS A 79 1.939 15.903 -10.858 1.00 1.42 H new ATOM 0 HG2 LYS A 79 0.023 15.088 -11.912 1.00 72.53 H new ATOM 0 HG3 LYS A 79 -0.455 15.117 -10.226 1.00 72.53 H new ATOM 0 HD2 LYS A 79 -1.646 17.241 -10.548 1.00 74.20 H new ATOM 0 HD3 LYS A 79 -1.067 17.358 -12.198 1.00 74.20 H new ATOM 0 HE2 LYS A 79 -2.775 15.051 -11.187 1.00 71.53 H new ATOM 0 HE3 LYS A 79 -3.446 16.492 -11.925 1.00 71.53 H new ATOM 0 HZ1 LYS A 79 -3.239 14.870 -13.603 1.00 22.41 H new ATOM 0 HZ2 LYS A 79 -2.006 16.001 -13.893 1.00 22.41 H new ATOM 0 HZ3 LYS A 79 -1.635 14.506 -13.180 1.00 22.41 H new ATOM 1284 N THR A 80 -1.012 17.869 -8.349 1.00 51.21 N ATOM 1285 CA THR A 80 -2.091 18.811 -8.094 1.00 70.42 C ATOM 1286 C THR A 80 -1.979 19.402 -6.686 1.00 44.52 C ATOM 1287 O THR A 80 -2.769 20.266 -6.297 1.00 24.40 O ATOM 1288 CB THR A 80 -3.491 18.159 -8.287 1.00 55.42 C ATOM 1289 OG1 THR A 80 -4.523 19.157 -8.196 1.00 33.03 O ATOM 1290 CG2 THR A 80 -3.743 17.085 -7.241 1.00 14.40 C ATOM 0 H THR A 80 -1.132 16.953 -7.917 1.00 51.21 H new ATOM 0 HA THR A 80 -1.991 19.613 -8.825 1.00 70.42 H new ATOM 0 HB THR A 80 -3.509 17.700 -9.276 1.00 55.42 H new ATOM 0 HG1 THR A 80 -4.265 19.835 -7.537 1.00 33.03 H new ATOM 0 HG21 THR A 80 -4.728 16.647 -7.400 1.00 14.40 H new ATOM 0 HG22 THR A 80 -2.982 16.309 -7.326 1.00 14.40 H new ATOM 0 HG23 THR A 80 -3.699 17.529 -6.246 1.00 14.40 H new ATOM 1298 N TYR A 81 -0.992 18.945 -5.932 1.00 23.45 N ATOM 1299 CA TYR A 81 -0.793 19.435 -4.583 1.00 1.34 C ATOM 1300 C TYR A 81 0.506 20.217 -4.486 1.00 51.14 C ATOM 1301 O TYR A 81 1.597 19.652 -4.584 1.00 14.24 O ATOM 1302 CB TYR A 81 -0.790 18.279 -3.571 1.00 60.45 C ATOM 1303 CG TYR A 81 -0.788 18.734 -2.121 1.00 73.52 C ATOM 1304 CD1 TYR A 81 0.399 19.048 -1.467 1.00 1.11 C ATOM 1305 CD2 TYR A 81 -1.975 18.854 -1.412 1.00 31.42 C ATOM 1306 CE1 TYR A 81 0.400 19.470 -0.152 1.00 13.52 C ATOM 1307 CE2 TYR A 81 -1.980 19.274 -0.095 1.00 34.20 C ATOM 1308 CZ TYR A 81 -0.791 19.581 0.528 1.00 10.31 C ATOM 1309 OH TYR A 81 -0.793 20.000 1.842 1.00 54.35 O ATOM 0 H TYR A 81 -0.320 18.238 -6.232 1.00 23.45 H new ATOM 0 HA TYR A 81 -1.623 20.099 -4.343 1.00 1.34 H new ATOM 0 HB2 TYR A 81 -1.666 17.654 -3.745 1.00 60.45 H new ATOM 0 HB3 TYR A 81 0.087 17.656 -3.748 1.00 60.45 H new ATOM 0 HD1 TYR A 81 1.336 18.960 -1.997 1.00 1.11 H new ATOM 0 HD2 TYR A 81 -2.910 18.615 -1.897 1.00 31.42 H new ATOM 0 HE1 TYR A 81 1.331 19.712 0.340 1.00 13.52 H new ATOM 0 HE2 TYR A 81 -2.912 19.361 0.443 1.00 34.20 H new ATOM 0 HH TYR A 81 -1.703 20.253 2.103 1.00 54.35 H new ATOM 1319 N ILE A 82 0.390 21.512 -4.318 1.00 53.14 N ATOM 1320 CA ILE A 82 1.548 22.361 -4.158 1.00 62.22 C ATOM 1321 C ILE A 82 1.665 22.782 -2.697 1.00 13.31 C ATOM 1322 O ILE A 82 0.871 23.588 -2.214 1.00 31.12 O ATOM 1323 CB ILE A 82 1.490 23.636 -5.063 1.00 14.41 C ATOM 1324 CG1 ILE A 82 1.511 23.270 -6.561 1.00 52.24 C ATOM 1325 CG2 ILE A 82 2.648 24.576 -4.740 1.00 1.10 C ATOM 1326 CD1 ILE A 82 0.196 22.740 -7.102 1.00 24.01 C ATOM 0 H ILE A 82 -0.502 22.005 -4.288 1.00 53.14 H new ATOM 0 HA ILE A 82 2.420 21.785 -4.466 1.00 62.22 H new ATOM 0 HB ILE A 82 0.549 24.143 -4.852 1.00 14.41 H new ATOM 0 HG12 ILE A 82 1.794 24.154 -7.133 1.00 52.24 H new ATOM 0 HG13 ILE A 82 2.285 22.521 -6.727 1.00 52.24 H new ATOM 0 HG21 ILE A 82 2.591 25.457 -5.379 1.00 1.10 H new ATOM 0 HG22 ILE A 82 2.588 24.881 -3.695 1.00 1.10 H new ATOM 0 HG23 ILE A 82 3.593 24.062 -4.914 1.00 1.10 H new ATOM 0 HD11 ILE A 82 0.305 22.509 -8.162 1.00 24.01 H new ATOM 0 HD12 ILE A 82 -0.082 21.836 -6.561 1.00 24.01 H new ATOM 0 HD13 ILE A 82 -0.581 23.494 -6.973 1.00 24.01 H new ATOM 1338 N PRO A 83 2.632 22.211 -1.966 1.00 51.33 N ATOM 1339 CA PRO A 83 2.835 22.529 -0.555 1.00 54.31 C ATOM 1340 C PRO A 83 3.486 23.904 -0.362 1.00 14.21 C ATOM 1341 O PRO A 83 4.070 24.459 -1.300 1.00 21.53 O ATOM 1342 CB PRO A 83 3.771 21.415 -0.073 1.00 31.12 C ATOM 1343 CG PRO A 83 4.521 20.989 -1.288 1.00 1.42 C ATOM 1344 CD PRO A 83 3.601 21.211 -2.460 1.00 54.44 C ATOM 0 HA PRO A 83 1.896 22.579 -0.004 1.00 54.31 H new ATOM 0 HB2 PRO A 83 4.447 21.776 0.702 1.00 31.12 H new ATOM 0 HB3 PRO A 83 3.209 20.585 0.355 1.00 31.12 H new ATOM 0 HG2 PRO A 83 5.438 21.567 -1.400 1.00 1.42 H new ATOM 0 HG3 PRO A 83 4.812 19.941 -1.216 1.00 1.42 H new ATOM 0 HD2 PRO A 83 4.145 21.577 -3.331 1.00 54.44 H new ATOM 0 HD3 PRO A 83 3.105 20.288 -2.759 1.00 54.44 H new