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 Set 1.1: A 19 TYR OH : rot -143:sc= 0.377 USER MOD Set 1.2: A 45 SER OG : rot 180:sc= 1.07 USER MOD Single : A 10 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0336) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= -0.0341 (180deg=-0.0341) USER MOD Single : A 16 MET CE :methyl 165:sc= -0.379 (180deg=-0.992) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 126:sc= -0.409 USER MOD Single : A 24 GLN : amide:sc= -1.87! C(o=-1.9!,f=-3.4!) USER MOD Single : A 25 THR OG1 : rot 82: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+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 167:sc= -0.0206 (180deg=-0.18) USER MOD Single : A 33 LYS NZ :NH3+ 140:sc= -0.0607 (180deg=-0.448) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= 0.977 K(o=0.98,f=-8.6!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0888) USER MOD Single : A 47 LYS NZ :NH3+ 149:sc= 0.302 (180deg=0.0378) USER MOD Single : A 49 SER OG : rot 32:sc= -0.0656 USER MOD Single : A 53 LYS NZ :NH3+ 167:sc= -0.0206 (180deg=-0.187) USER MOD Single : A 54 THR OG1 : rot 3:sc= 1.08 USER MOD Single : A 55 MET CE :methyl -136:sc= -0.786 (180deg=-1.06) USER MOD Single : A 56 SER OG : rot -76:sc= 1.21 USER MOD Single : A 58 LYS NZ :NH3+ 135:sc= -0.143 (180deg=-0.618) 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 -174:sc= -0.858 (180deg=-0.928) USER MOD Single : A 68 LYS NZ :NH3+ 167:sc= -0.0166 (180deg=-0.256) USER MOD Single : A 71 LYS NZ :NH3+ -165:sc= 0.822 (180deg=0.204) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 78 MET CE :methyl -151:sc= -0.906 (180deg=-1.76!) USER MOD Single : A 79 LYS NZ :NH3+ -127:sc= -0.0648 (180deg=-0.19) USER MOD Single : A 80 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 TYR OH : rot 180:sc= 0.695 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 1.412 19.572 5.990 1.00 75.13 N ATOM 105 CA PRO A 9 1.306 19.520 4.538 1.00 61.42 C ATOM 106 C PRO A 9 0.266 18.502 4.074 1.00 63.43 C ATOM 107 O PRO A 9 0.020 17.497 4.742 1.00 63.24 O ATOM 108 CB PRO A 9 2.702 19.085 4.110 1.00 1.52 C ATOM 109 CG PRO A 9 3.196 18.242 5.235 1.00 41.55 C ATOM 110 CD PRO A 9 2.577 18.807 6.487 1.00 4.20 C ATOM 0 HA PRO A 9 0.986 20.470 4.111 1.00 61.42 H new ATOM 0 HB2 PRO A 9 2.673 18.523 3.177 1.00 1.52 H new ATOM 0 HB3 PRO A 9 3.351 19.945 3.944 1.00 1.52 H new ATOM 0 HG2 PRO A 9 2.909 17.200 5.095 1.00 41.55 H new ATOM 0 HG3 PRO A 9 4.284 18.268 5.293 1.00 41.55 H new ATOM 0 HD2 PRO A 9 2.273 18.018 7.175 1.00 4.20 H new ATOM 0 HD3 PRO A 9 3.276 19.447 7.025 1.00 4.20 H new ATOM 118 N LYS A 10 -0.338 18.766 2.928 1.00 21.21 N ATOM 119 CA LYS A 10 -1.353 17.875 2.373 1.00 45.42 C ATOM 120 C LYS A 10 -0.739 17.017 1.273 1.00 72.04 C ATOM 121 O LYS A 10 -1.442 16.424 0.453 1.00 72.25 O ATOM 122 CB LYS A 10 -2.556 18.676 1.824 1.00 71.32 C ATOM 123 CG LYS A 10 -3.289 19.529 2.868 1.00 53.21 C ATOM 124 CD LYS A 10 -2.496 20.777 3.245 1.00 63.31 C ATOM 125 CE LYS A 10 -3.152 21.546 4.382 1.00 43.21 C ATOM 126 NZ LYS A 10 -4.494 22.064 4.015 1.00 65.40 N ATOM 0 H LYS A 10 -0.145 19.591 2.360 1.00 21.21 H new ATOM 0 HA LYS A 10 -1.719 17.228 3.170 1.00 45.42 H new ATOM 0 HB2 LYS A 10 -2.206 19.328 1.023 1.00 71.32 H new ATOM 0 HB3 LYS A 10 -3.267 17.979 1.380 1.00 71.32 H new ATOM 0 HG2 LYS A 10 -4.263 19.823 2.477 1.00 53.21 H new ATOM 0 HG3 LYS A 10 -3.471 18.932 3.761 1.00 53.21 H new ATOM 0 HD2 LYS A 10 -1.486 20.490 3.537 1.00 63.31 H new ATOM 0 HD3 LYS A 10 -2.405 21.426 2.374 1.00 63.31 H new ATOM 0 HE2 LYS A 10 -3.242 20.896 5.252 1.00 43.21 H new ATOM 0 HE3 LYS A 10 -2.511 22.379 4.671 1.00 43.21 H new ATOM 0 HZ1 LYS A 10 -4.878 22.623 4.803 1.00 65.40 H new ATOM 0 HZ2 LYS A 10 -4.415 22.666 3.170 1.00 65.40 H new ATOM 0 HZ3 LYS A 10 -5.131 21.267 3.814 1.00 65.40 H new ATOM 140 N LYS A 11 0.582 16.954 1.279 1.00 50.44 N ATOM 141 CA LYS A 11 1.338 16.184 0.306 1.00 21.23 C ATOM 142 C LYS A 11 1.196 14.689 0.577 1.00 11.24 C ATOM 143 O LYS A 11 1.296 14.247 1.726 1.00 31.32 O ATOM 144 CB LYS A 11 2.818 16.588 0.370 1.00 44.04 C ATOM 145 CG LYS A 11 3.731 15.817 -0.574 1.00 65.53 C ATOM 146 CD LYS A 11 5.193 16.152 -0.321 1.00 65.21 C ATOM 147 CE LYS A 11 6.113 15.335 -1.211 1.00 14.14 C ATOM 148 NZ LYS A 11 7.543 15.526 -0.860 1.00 23.55 N ATOM 0 H LYS A 11 1.163 17.438 1.963 1.00 50.44 H new ATOM 0 HA LYS A 11 0.946 16.393 -0.689 1.00 21.23 H new ATOM 0 HB2 LYS A 11 2.900 17.651 0.145 1.00 44.04 H new ATOM 0 HB3 LYS A 11 3.174 16.450 1.391 1.00 44.04 H new ATOM 0 HG2 LYS A 11 3.573 14.746 -0.444 1.00 65.53 H new ATOM 0 HG3 LYS A 11 3.474 16.054 -1.607 1.00 65.53 H new ATOM 0 HD2 LYS A 11 5.360 17.214 -0.500 1.00 65.21 H new ATOM 0 HD3 LYS A 11 5.435 15.963 0.725 1.00 65.21 H new ATOM 0 HE2 LYS A 11 5.857 14.279 -1.125 1.00 14.14 H new ATOM 0 HE3 LYS A 11 5.955 15.617 -2.252 1.00 14.14 H new ATOM 0 HZ1 LYS A 11 8.135 14.950 -1.492 1.00 23.55 H new ATOM 0 HZ2 LYS A 11 7.796 16.529 -0.967 1.00 23.55 H new ATOM 0 HZ3 LYS A 11 7.701 15.232 0.125 1.00 23.55 H new ATOM 162 N PRO A 12 0.938 13.893 -0.472 1.00 74.31 N ATOM 163 CA PRO A 12 0.829 12.445 -0.341 1.00 1.33 C ATOM 164 C PRO A 12 2.181 11.806 -0.016 1.00 3.32 C ATOM 165 O PRO A 12 3.188 12.073 -0.681 1.00 63.33 O ATOM 166 CB PRO A 12 0.338 11.993 -1.722 1.00 52.22 C ATOM 167 CG PRO A 12 0.777 13.070 -2.652 1.00 24.42 C ATOM 168 CD PRO A 12 0.722 14.345 -1.861 1.00 13.42 C ATOM 0 HA PRO A 12 0.163 12.152 0.471 1.00 1.33 H new ATOM 0 HB2 PRO A 12 0.768 11.031 -2.000 1.00 52.22 H new ATOM 0 HB3 PRO A 12 -0.745 11.874 -1.737 1.00 52.22 H new ATOM 0 HG2 PRO A 12 1.786 12.882 -3.019 1.00 24.42 H new ATOM 0 HG3 PRO A 12 0.125 13.123 -3.524 1.00 24.42 H new ATOM 0 HD2 PRO A 12 1.491 15.049 -2.179 1.00 13.42 H new ATOM 0 HD3 PRO A 12 -0.238 14.848 -1.976 1.00 13.42 H new ATOM 176 N ARG A 13 2.202 10.978 1.009 1.00 25.04 N ATOM 177 CA ARG A 13 3.421 10.299 1.414 1.00 14.45 C ATOM 178 C ARG A 13 3.717 9.140 0.477 1.00 53.14 C ATOM 179 O ARG A 13 4.874 8.799 0.234 1.00 30.24 O ATOM 180 CB ARG A 13 3.303 9.806 2.854 1.00 62.34 C ATOM 181 CG ARG A 13 3.128 10.923 3.869 1.00 51.54 C ATOM 182 CD ARG A 13 2.871 10.373 5.261 1.00 14.53 C ATOM 183 NE ARG A 13 1.592 9.657 5.343 1.00 32.11 N ATOM 184 CZ ARG A 13 1.218 8.902 6.383 1.00 50.05 C ATOM 185 NH1 ARG A 13 2.039 8.732 7.416 1.00 61.30 N ATOM 186 NH2 ARG A 13 0.027 8.314 6.388 1.00 43.32 N ATOM 0 H ARG A 13 1.386 10.757 1.580 1.00 25.04 H new ATOM 0 HA ARG A 13 4.248 11.007 1.359 1.00 14.45 H new ATOM 0 HB2 ARG A 13 2.456 9.124 2.927 1.00 62.34 H new ATOM 0 HB3 ARG A 13 4.195 9.233 3.107 1.00 62.34 H new ATOM 0 HG2 ARG A 13 4.021 11.548 3.882 1.00 51.54 H new ATOM 0 HG3 ARG A 13 2.297 11.562 3.570 1.00 51.54 H new ATOM 0 HD2 ARG A 13 3.682 9.700 5.540 1.00 14.53 H new ATOM 0 HD3 ARG A 13 2.875 11.192 5.981 1.00 14.53 H new ATOM 0 HE ARG A 13 0.947 9.740 4.557 1.00 32.11 H new ATOM 0 HH11 ARG A 13 2.956 9.178 7.417 1.00 61.30 H new ATOM 0 HH12 ARG A 13 1.751 8.156 8.207 1.00 61.30 H new ATOM 0 HH21 ARG A 13 -0.606 8.437 5.598 1.00 43.32 H new ATOM 0 HH22 ARG A 13 -0.255 7.739 7.182 1.00 43.32 H new ATOM 200 N GLY A 14 2.666 8.531 -0.031 1.00 53.50 N ATOM 201 CA GLY A 14 2.827 7.444 -0.962 1.00 23.14 C ATOM 202 C GLY A 14 1.727 6.424 -0.860 1.00 31.14 C ATOM 203 O GLY A 14 0.994 6.383 0.136 1.00 62.23 O ATOM 0 H GLY A 14 1.699 8.771 0.186 1.00 53.50 H new ATOM 0 HA2 GLY A 14 2.855 7.841 -1.977 1.00 23.14 H new ATOM 0 HA3 GLY A 14 3.786 6.957 -0.783 1.00 23.14 H new ATOM 207 N LYS A 15 1.598 5.608 -1.888 1.00 53.33 N ATOM 208 CA LYS A 15 0.616 4.541 -1.900 1.00 15.12 C ATOM 209 C LYS A 15 1.194 3.313 -1.202 1.00 23.34 C ATOM 210 O LYS A 15 2.233 3.415 -0.539 1.00 34.22 O ATOM 211 CB LYS A 15 0.144 4.237 -3.343 1.00 32.03 C ATOM 212 CG LYS A 15 1.249 4.169 -4.405 1.00 13.41 C ATOM 213 CD LYS A 15 2.127 2.951 -4.226 1.00 64.53 C ATOM 214 CE LYS A 15 3.163 2.828 -5.323 1.00 62.54 C ATOM 215 NZ LYS A 15 4.085 1.692 -5.073 1.00 42.45 N ATOM 0 H LYS A 15 2.167 5.665 -2.733 1.00 53.33 H new ATOM 0 HA LYS A 15 -0.271 4.854 -1.349 1.00 15.12 H new ATOM 0 HB2 LYS A 15 -0.389 3.286 -3.338 1.00 32.03 H new ATOM 0 HB3 LYS A 15 -0.573 5.003 -3.640 1.00 32.03 H new ATOM 0 HG2 LYS A 15 0.798 4.149 -5.397 1.00 13.41 H new ATOM 0 HG3 LYS A 15 1.861 5.069 -4.351 1.00 13.41 H new ATOM 0 HD2 LYS A 15 2.628 3.005 -3.260 1.00 64.53 H new ATOM 0 HD3 LYS A 15 1.505 2.056 -4.213 1.00 64.53 H new ATOM 0 HE2 LYS A 15 2.664 2.689 -6.282 1.00 62.54 H new ATOM 0 HE3 LYS A 15 3.734 3.754 -5.391 1.00 62.54 H new ATOM 0 HZ1 LYS A 15 4.782 1.635 -5.842 1.00 42.45 H new ATOM 0 HZ2 LYS A 15 4.578 1.838 -4.169 1.00 42.45 H new ATOM 0 HZ3 LYS A 15 3.541 0.806 -5.032 1.00 42.45 H new ATOM 229 N MET A 16 0.554 2.146 -1.329 1.00 12.14 N ATOM 230 CA MET A 16 1.004 0.939 -0.658 1.00 24.41 C ATOM 231 C MET A 16 2.245 0.366 -1.341 1.00 62.33 C ATOM 232 O MET A 16 2.498 0.617 -2.517 1.00 64.15 O ATOM 233 CB MET A 16 -0.121 -0.103 -0.680 1.00 23.42 C ATOM 234 CG MET A 16 -1.411 0.362 -0.018 1.00 52.12 C ATOM 235 SD MET A 16 -2.829 -0.689 -0.411 1.00 1.45 S ATOM 236 CE MET A 16 -2.300 -2.264 0.259 1.00 42.22 C ATOM 0 H MET A 16 -0.284 2.020 -1.897 1.00 12.14 H new ATOM 0 HA MET A 16 1.262 1.188 0.371 1.00 24.41 H new ATOM 0 HB2 MET A 16 -0.333 -0.372 -1.715 1.00 23.42 H new ATOM 0 HB3 MET A 16 0.226 -1.007 -0.180 1.00 23.42 H new ATOM 0 HG2 MET A 16 -1.271 0.383 1.063 1.00 52.12 H new ATOM 0 HG3 MET A 16 -1.626 1.384 -0.332 1.00 52.12 H new ATOM 0 HE1 MET A 16 -3.157 -2.934 0.334 1.00 42.22 H new ATOM 0 HE2 MET A 16 -1.550 -2.705 -0.398 1.00 42.22 H new ATOM 0 HE3 MET A 16 -1.871 -2.112 1.249 1.00 42.22 H new ATOM 246 N SER A 17 3.004 -0.408 -0.597 1.00 45.41 N ATOM 247 CA SER A 17 4.225 -1.001 -1.101 1.00 71.24 C ATOM 248 C SER A 17 3.925 -2.213 -1.981 1.00 64.11 C ATOM 249 O SER A 17 2.772 -2.632 -2.099 1.00 34.34 O ATOM 250 CB SER A 17 5.106 -1.403 0.078 1.00 34.44 C ATOM 251 OG SER A 17 5.271 -0.312 0.973 1.00 50.04 O ATOM 0 H SER A 17 2.794 -0.644 0.373 1.00 45.41 H new ATOM 0 HA SER A 17 4.748 -0.269 -1.717 1.00 71.24 H new ATOM 0 HB2 SER A 17 4.658 -2.247 0.603 1.00 34.44 H new ATOM 0 HB3 SER A 17 6.079 -1.734 -0.284 1.00 34.44 H new ATOM 0 HG SER A 17 5.837 -0.588 1.724 1.00 50.04 H new ATOM 257 N SER A 18 4.962 -2.790 -2.574 1.00 21.10 N ATOM 258 CA SER A 18 4.813 -3.955 -3.425 1.00 13.43 C ATOM 259 C SER A 18 4.386 -5.150 -2.596 1.00 13.42 C ATOM 260 O SER A 18 3.488 -5.900 -2.979 1.00 72.54 O ATOM 261 CB SER A 18 6.123 -4.238 -4.148 1.00 65.31 C ATOM 262 OG SER A 18 6.662 -3.039 -4.691 1.00 24.23 O ATOM 0 H SER A 18 5.923 -2.463 -2.477 1.00 21.10 H new ATOM 0 HA SER A 18 4.042 -3.761 -4.171 1.00 13.43 H new ATOM 0 HB2 SER A 18 6.838 -4.684 -3.457 1.00 65.31 H new ATOM 0 HB3 SER A 18 5.956 -4.962 -4.945 1.00 65.31 H new ATOM 0 HG SER A 18 7.583 -2.923 -4.377 1.00 24.23 H new ATOM 268 N TYR A 19 5.035 -5.317 -1.453 1.00 5.11 N ATOM 269 CA TYR A 19 4.689 -6.357 -0.506 1.00 71.52 C ATOM 270 C TYR A 19 3.226 -6.222 -0.071 1.00 43.44 C ATOM 271 O TYR A 19 2.523 -7.214 0.087 1.00 71.41 O ATOM 272 CB TYR A 19 5.632 -6.266 0.701 1.00 65.22 C ATOM 273 CG TYR A 19 5.128 -6.941 1.948 1.00 52.31 C ATOM 274 CD1 TYR A 19 5.070 -8.321 2.044 1.00 5.13 C ATOM 275 CD2 TYR A 19 4.712 -6.187 3.039 1.00 53.13 C ATOM 276 CE1 TYR A 19 4.611 -8.930 3.189 1.00 14.31 C ATOM 277 CE2 TYR A 19 4.252 -6.790 4.186 1.00 44.14 C ATOM 278 CZ TYR A 19 4.204 -8.159 4.258 1.00 10.03 C ATOM 279 OH TYR A 19 3.747 -8.763 5.400 1.00 61.24 O ATOM 0 H TYR A 19 5.817 -4.732 -1.159 1.00 5.11 H new ATOM 0 HA TYR A 19 4.803 -7.334 -0.976 1.00 71.52 H new ATOM 0 HB2 TYR A 19 6.591 -6.706 0.429 1.00 65.22 H new ATOM 0 HB3 TYR A 19 5.815 -5.215 0.923 1.00 65.22 H new ATOM 0 HD1 TYR A 19 5.389 -8.927 1.209 1.00 5.13 H new ATOM 0 HD2 TYR A 19 4.751 -5.109 2.985 1.00 53.13 H new ATOM 0 HE1 TYR A 19 4.569 -10.007 3.251 1.00 14.31 H new ATOM 0 HE2 TYR A 19 3.931 -6.190 5.024 1.00 44.14 H new ATOM 0 HH TYR A 19 3.010 -8.237 5.776 1.00 61.24 H new ATOM 289 N ALA A 20 2.788 -4.987 0.114 1.00 33.45 N ATOM 290 CA ALA A 20 1.410 -4.707 0.493 1.00 71.41 C ATOM 291 C ALA A 20 0.429 -5.243 -0.554 1.00 25.42 C ATOM 292 O ALA A 20 -0.625 -5.775 -0.211 1.00 30.00 O ATOM 293 CB ALA A 20 1.213 -3.219 0.705 1.00 14.51 C ATOM 0 H ALA A 20 3.370 -4.156 0.007 1.00 33.45 H new ATOM 0 HA ALA A 20 1.205 -5.220 1.432 1.00 71.41 H new ATOM 0 HB1 ALA A 20 0.178 -3.026 0.988 1.00 14.51 H new ATOM 0 HB2 ALA A 20 1.876 -2.873 1.498 1.00 14.51 H new ATOM 0 HB3 ALA A 20 1.442 -2.686 -0.218 1.00 14.51 H new ATOM 299 N PHE A 21 0.791 -5.111 -1.832 1.00 41.02 N ATOM 300 CA PHE A 21 -0.043 -5.628 -2.917 1.00 5.34 C ATOM 301 C PHE A 21 -0.057 -7.155 -2.894 1.00 74.13 C ATOM 302 O PHE A 21 -0.998 -7.795 -3.364 1.00 61.23 O ATOM 303 CB PHE A 21 0.449 -5.126 -4.282 1.00 0.34 C ATOM 304 CG PHE A 21 0.445 -3.627 -4.421 1.00 63.43 C ATOM 305 CD1 PHE A 21 -0.640 -2.877 -3.992 1.00 73.30 C ATOM 306 CD2 PHE A 21 1.529 -2.969 -4.974 1.00 44.22 C ATOM 307 CE1 PHE A 21 -0.642 -1.503 -4.113 1.00 34.44 C ATOM 308 CE2 PHE A 21 1.531 -1.594 -5.098 1.00 25.43 C ATOM 309 CZ PHE A 21 0.445 -0.861 -4.666 1.00 30.44 C ATOM 0 H PHE A 21 1.650 -4.654 -2.139 1.00 41.02 H new ATOM 0 HA PHE A 21 -1.058 -5.260 -2.765 1.00 5.34 H new ATOM 0 HB2 PHE A 21 1.461 -5.493 -4.449 1.00 0.34 H new ATOM 0 HB3 PHE A 21 -0.179 -5.555 -5.063 1.00 0.34 H new ATOM 0 HD1 PHE A 21 -1.494 -3.375 -3.558 1.00 73.30 H new ATOM 0 HD2 PHE A 21 2.383 -3.537 -5.312 1.00 44.22 H new ATOM 0 HE1 PHE A 21 -1.494 -0.931 -3.775 1.00 34.44 H new ATOM 0 HE2 PHE A 21 2.383 -1.092 -5.533 1.00 25.43 H new ATOM 0 HZ PHE A 21 0.447 0.215 -4.761 1.00 30.44 H new ATOM 319 N PHE A 22 0.991 -7.733 -2.341 1.00 75.12 N ATOM 320 CA PHE A 22 1.077 -9.169 -2.205 1.00 40.43 C ATOM 321 C PHE A 22 0.152 -9.647 -1.096 1.00 44.21 C ATOM 322 O PHE A 22 -0.623 -10.575 -1.293 1.00 3.13 O ATOM 323 CB PHE A 22 2.523 -9.602 -1.928 1.00 2.22 C ATOM 324 CG PHE A 22 2.675 -11.067 -1.612 1.00 14.01 C ATOM 325 CD1 PHE A 22 2.255 -12.033 -2.511 1.00 33.41 C ATOM 326 CD2 PHE A 22 3.247 -11.475 -0.418 1.00 41.14 C ATOM 327 CE1 PHE A 22 2.398 -13.375 -2.226 1.00 42.21 C ATOM 328 CE2 PHE A 22 3.392 -12.816 -0.127 1.00 44.13 C ATOM 329 CZ PHE A 22 2.967 -13.766 -1.032 1.00 62.14 C ATOM 0 H PHE A 22 1.797 -7.225 -1.978 1.00 75.12 H new ATOM 0 HA PHE A 22 0.761 -9.626 -3.143 1.00 40.43 H new ATOM 0 HB2 PHE A 22 3.136 -9.363 -2.797 1.00 2.22 H new ATOM 0 HB3 PHE A 22 2.912 -9.019 -1.094 1.00 2.22 H new ATOM 0 HD1 PHE A 22 1.810 -11.732 -3.448 1.00 33.41 H new ATOM 0 HD2 PHE A 22 3.583 -10.735 0.293 1.00 41.14 H new ATOM 0 HE1 PHE A 22 2.065 -14.118 -2.936 1.00 42.21 H new ATOM 0 HE2 PHE A 22 3.838 -13.121 0.808 1.00 44.13 H new ATOM 0 HZ PHE A 22 3.080 -14.816 -0.806 1.00 62.14 H new ATOM 339 N VAL A 23 0.219 -8.978 0.058 1.00 22.31 N ATOM 340 CA VAL A 23 -0.601 -9.331 1.231 1.00 31.23 C ATOM 341 C VAL A 23 -2.097 -9.252 0.921 1.00 63.21 C ATOM 342 O VAL A 23 -2.898 -9.980 1.498 1.00 75.24 O ATOM 343 CB VAL A 23 -0.289 -8.414 2.439 1.00 33.20 C ATOM 344 CG1 VAL A 23 -1.061 -8.853 3.677 1.00 3.00 C ATOM 345 CG2 VAL A 23 1.195 -8.398 2.724 1.00 0.40 C ATOM 0 H VAL A 23 0.837 -8.181 0.210 1.00 22.31 H new ATOM 0 HA VAL A 23 -0.345 -10.360 1.485 1.00 31.23 H new ATOM 0 HB VAL A 23 -0.607 -7.404 2.182 1.00 33.20 H new ATOM 0 HG11 VAL A 23 -0.822 -8.191 4.509 1.00 3.00 H new ATOM 0 HG12 VAL A 23 -2.131 -8.808 3.474 1.00 3.00 H new ATOM 0 HG13 VAL A 23 -0.783 -9.875 3.935 1.00 3.00 H new ATOM 0 HG21 VAL A 23 1.395 -7.748 3.576 1.00 0.40 H new ATOM 0 HG22 VAL A 23 1.533 -9.409 2.952 1.00 0.40 H new ATOM 0 HG23 VAL A 23 1.729 -8.025 1.850 1.00 0.40 H new ATOM 355 N GLN A 24 -2.462 -8.401 -0.017 1.00 74.13 N ATOM 356 CA GLN A 24 -3.872 -8.261 -0.334 1.00 43.32 C ATOM 357 C GLN A 24 -4.280 -9.371 -1.293 1.00 72.10 C ATOM 358 O GLN A 24 -5.461 -9.686 -1.439 1.00 11.50 O ATOM 359 CB GLN A 24 -4.201 -6.884 -0.916 1.00 30.32 C ATOM 360 CG GLN A 24 -3.570 -6.600 -2.260 1.00 43.44 C ATOM 361 CD GLN A 24 -4.015 -5.278 -2.848 1.00 52.34 C ATOM 362 OE1 GLN A 24 -3.262 -4.622 -3.560 1.00 11.13 O ATOM 363 NE2 GLN A 24 -5.247 -4.880 -2.565 1.00 50.31 N ATOM 0 H GLN A 24 -1.828 -7.813 -0.558 1.00 74.13 H new ATOM 0 HA GLN A 24 -4.442 -8.348 0.591 1.00 43.32 H new ATOM 0 HB2 GLN A 24 -5.283 -6.794 -1.011 1.00 30.32 H new ATOM 0 HB3 GLN A 24 -3.879 -6.119 -0.209 1.00 30.32 H new ATOM 0 HG2 GLN A 24 -2.485 -6.599 -2.154 1.00 43.44 H new ATOM 0 HG3 GLN A 24 -3.822 -7.404 -2.952 1.00 43.44 H new ATOM 0 HE21 GLN A 24 -5.844 -5.453 -1.969 1.00 50.31 H new ATOM 0 HE22 GLN A 24 -5.598 -4.000 -2.944 1.00 50.31 H new ATOM 372 N THR A 25 -3.281 -9.973 -1.922 1.00 73.31 N ATOM 373 CA THR A 25 -3.486 -11.068 -2.833 1.00 4.41 C ATOM 374 C THR A 25 -3.503 -12.406 -2.077 1.00 25.44 C ATOM 375 O THR A 25 -4.522 -13.065 -2.024 1.00 64.44 O ATOM 376 CB THR A 25 -2.402 -11.086 -3.934 1.00 75.24 C ATOM 377 OG1 THR A 25 -2.388 -9.817 -4.614 1.00 24.11 O ATOM 378 CG2 THR A 25 -2.667 -12.197 -4.944 1.00 64.44 C ATOM 0 H THR A 25 -2.303 -9.707 -1.808 1.00 73.31 H new ATOM 0 HA THR A 25 -4.455 -10.927 -3.313 1.00 4.41 H new ATOM 0 HB THR A 25 -1.436 -11.269 -3.463 1.00 75.24 H new ATOM 0 HG1 THR A 25 -1.872 -9.170 -4.089 1.00 24.11 H new ATOM 0 HG21 THR A 25 -1.889 -12.187 -5.708 1.00 64.44 H new ATOM 0 HG22 THR A 25 -2.663 -13.161 -4.434 1.00 64.44 H new ATOM 0 HG23 THR A 25 -3.638 -12.038 -5.413 1.00 64.44 H new ATOM 386 N CYS A 26 -2.362 -12.822 -1.530 1.00 21.44 N ATOM 387 CA CYS A 26 -2.282 -14.063 -0.715 1.00 61.43 C ATOM 388 C CYS A 26 -3.419 -14.182 0.344 1.00 20.24 C ATOM 389 O CYS A 26 -3.682 -15.266 0.868 1.00 73.22 O ATOM 390 CB CYS A 26 -0.897 -14.182 -0.040 1.00 71.43 C ATOM 391 SG CYS A 26 -0.279 -12.642 0.735 1.00 71.21 S ATOM 0 H CYS A 26 -1.475 -12.329 -1.628 1.00 21.44 H new ATOM 0 HA CYS A 26 -2.420 -14.893 -1.408 1.00 61.43 H new ATOM 0 HB2 CYS A 26 -0.946 -14.960 0.722 1.00 71.43 H new ATOM 0 HB3 CYS A 26 -0.173 -14.512 -0.785 1.00 71.43 H new ATOM 396 N ARG A 27 -4.081 -13.073 0.644 1.00 41.11 N ATOM 397 CA ARG A 27 -5.193 -13.076 1.595 1.00 23.13 C ATOM 398 C ARG A 27 -6.527 -13.297 0.902 1.00 62.44 C ATOM 399 O ARG A 27 -7.448 -13.864 1.489 1.00 30.21 O ATOM 400 CB ARG A 27 -5.211 -11.811 2.451 1.00 43.11 C ATOM 401 CG ARG A 27 -4.411 -11.965 3.731 1.00 64.44 C ATOM 402 CD ARG A 27 -3.010 -12.454 3.428 1.00 15.01 C ATOM 403 NE ARG A 27 -2.435 -13.226 4.521 1.00 25.31 N ATOM 404 CZ ARG A 27 -2.295 -14.560 4.519 1.00 25.34 C ATOM 405 NH1 ARG A 27 -2.708 -15.284 3.483 1.00 62.24 N ATOM 406 NH2 ARG A 27 -1.739 -15.162 5.557 1.00 52.42 N ATOM 0 H ARG A 27 -3.870 -12.158 0.245 1.00 41.11 H new ATOM 0 HA ARG A 27 -5.033 -13.919 2.267 1.00 23.13 H new ATOM 0 HB2 ARG A 27 -4.809 -10.979 1.873 1.00 43.11 H new ATOM 0 HB3 ARG A 27 -6.242 -11.558 2.699 1.00 43.11 H new ATOM 0 HG2 ARG A 27 -4.364 -11.010 4.254 1.00 64.44 H new ATOM 0 HG3 ARG A 27 -4.911 -12.668 4.397 1.00 64.44 H new ATOM 0 HD2 ARG A 27 -3.031 -13.067 2.527 1.00 15.01 H new ATOM 0 HD3 ARG A 27 -2.369 -11.598 3.216 1.00 15.01 H new ATOM 0 HE ARG A 27 -2.117 -12.717 5.345 1.00 25.31 H new ATOM 0 HH11 ARG A 27 -3.136 -14.826 2.679 1.00 62.24 H new ATOM 0 HH12 ARG A 27 -2.596 -16.298 3.492 1.00 62.24 H new ATOM 0 HH21 ARG A 27 -1.419 -14.612 6.354 1.00 52.42 H new ATOM 0 HH22 ARG A 27 -1.630 -16.176 5.560 1.00 52.42 H new ATOM 420 N GLU A 28 -6.627 -12.881 -0.356 1.00 55.32 N ATOM 421 CA GLU A 28 -7.856 -13.062 -1.105 1.00 52.34 C ATOM 422 C GLU A 28 -8.023 -14.526 -1.481 1.00 11.45 C ATOM 423 O GLU A 28 -9.137 -15.027 -1.545 1.00 54.03 O ATOM 424 CB GLU A 28 -7.898 -12.170 -2.365 1.00 54.24 C ATOM 425 CG GLU A 28 -6.942 -12.589 -3.472 1.00 51.24 C ATOM 426 CD GLU A 28 -6.956 -11.645 -4.647 1.00 42.31 C ATOM 427 OE1 GLU A 28 -6.355 -10.563 -4.552 1.00 53.02 O ATOM 428 OE2 GLU A 28 -7.575 -11.983 -5.680 1.00 25.22 O ATOM 0 H GLU A 28 -5.877 -12.421 -0.871 1.00 55.32 H new ATOM 0 HA GLU A 28 -8.685 -12.758 -0.466 1.00 52.34 H new ATOM 0 HB2 GLU A 28 -8.914 -12.171 -2.761 1.00 54.24 H new ATOM 0 HB3 GLU A 28 -7.670 -11.144 -2.075 1.00 54.24 H new ATOM 0 HG2 GLU A 28 -5.931 -12.645 -3.070 1.00 51.24 H new ATOM 0 HG3 GLU A 28 -7.206 -13.590 -3.813 1.00 51.24 H new ATOM 435 N GLU A 29 -6.890 -15.219 -1.705 1.00 54.31 N ATOM 436 CA GLU A 29 -6.901 -16.640 -2.054 1.00 11.33 C ATOM 437 C GLU A 29 -7.630 -17.432 -0.977 1.00 62.04 C ATOM 438 O GLU A 29 -8.530 -18.219 -1.258 1.00 23.45 O ATOM 439 CB GLU A 29 -5.461 -17.178 -2.166 1.00 40.42 C ATOM 440 CG GLU A 29 -4.523 -16.341 -3.022 1.00 72.21 C ATOM 441 CD GLU A 29 -3.143 -16.972 -3.154 1.00 4.44 C ATOM 442 OE1 GLU A 29 -2.349 -16.915 -2.183 1.00 31.12 O ATOM 443 OE2 GLU A 29 -2.848 -17.531 -4.226 1.00 43.44 O ATOM 0 H GLU A 29 -5.957 -14.811 -1.649 1.00 54.31 H new ATOM 0 HA GLU A 29 -7.409 -16.752 -3.012 1.00 11.33 H new ATOM 0 HB2 GLU A 29 -5.040 -17.256 -1.164 1.00 40.42 H new ATOM 0 HB3 GLU A 29 -5.498 -18.187 -2.576 1.00 40.42 H new ATOM 0 HG2 GLU A 29 -4.957 -16.212 -4.013 1.00 72.21 H new ATOM 0 HG3 GLU A 29 -4.425 -15.347 -2.585 1.00 72.21 H new ATOM 450 N HIS A 30 -7.250 -17.173 0.266 1.00 32.21 N ATOM 451 CA HIS A 30 -7.810 -17.878 1.407 1.00 31.13 C ATOM 452 C HIS A 30 -9.253 -17.448 1.647 1.00 4.33 C ATOM 453 O HIS A 30 -10.078 -18.242 2.095 1.00 63.10 O ATOM 454 CB HIS A 30 -6.956 -17.625 2.661 1.00 54.30 C ATOM 455 CG HIS A 30 -7.373 -18.431 3.862 1.00 11.34 C ATOM 456 ND1 HIS A 30 -6.844 -19.665 4.163 1.00 33.52 N ATOM 457 CD2 HIS A 30 -8.269 -18.164 4.841 1.00 30.33 C ATOM 458 CE1 HIS A 30 -7.396 -20.124 5.269 1.00 13.35 C ATOM 459 NE2 HIS A 30 -8.264 -19.231 5.700 1.00 51.21 N ATOM 0 H HIS A 30 -6.549 -16.473 0.510 1.00 32.21 H new ATOM 0 HA HIS A 30 -7.803 -18.947 1.192 1.00 31.13 H new ATOM 0 HB2 HIS A 30 -5.915 -17.850 2.430 1.00 54.30 H new ATOM 0 HB3 HIS A 30 -7.005 -16.566 2.913 1.00 54.30 H new ATOM 0 HD2 HIS A 30 -8.875 -17.275 4.929 1.00 30.33 H new ATOM 0 HE1 HIS A 30 -7.175 -21.070 5.741 1.00 13.35 H new ATOM 0 HE2 HIS A 30 -8.839 -19.320 6.538 1.00 51.21 H new ATOM 468 N LYS A 31 -9.549 -16.196 1.340 1.00 64.51 N ATOM 469 CA LYS A 31 -10.882 -15.641 1.514 1.00 34.04 C ATOM 470 C LYS A 31 -11.853 -16.248 0.499 1.00 15.42 C ATOM 471 O LYS A 31 -12.970 -16.601 0.833 1.00 55.34 O ATOM 472 CB LYS A 31 -10.803 -14.124 1.338 1.00 24.13 C ATOM 473 CG LYS A 31 -12.117 -13.385 1.466 1.00 74.52 C ATOM 474 CD LYS A 31 -11.904 -11.899 1.232 1.00 21.20 C ATOM 475 CE LYS A 31 -13.197 -11.116 1.330 1.00 32.30 C ATOM 476 NZ LYS A 31 -12.964 -9.666 1.133 1.00 14.54 N ATOM 0 H LYS A 31 -8.871 -15.534 0.962 1.00 64.51 H new ATOM 0 HA LYS A 31 -11.253 -15.878 2.511 1.00 34.04 H new ATOM 0 HB2 LYS A 31 -10.108 -13.725 2.077 1.00 24.13 H new ATOM 0 HB3 LYS A 31 -10.380 -13.911 0.356 1.00 24.13 H new ATOM 0 HG2 LYS A 31 -12.835 -13.776 0.745 1.00 74.52 H new ATOM 0 HG3 LYS A 31 -12.540 -13.548 2.457 1.00 74.52 H new ATOM 0 HD2 LYS A 31 -11.192 -11.516 1.963 1.00 21.20 H new ATOM 0 HD3 LYS A 31 -11.462 -11.747 0.247 1.00 21.20 H new ATOM 0 HE2 LYS A 31 -13.902 -11.478 0.582 1.00 32.30 H new ATOM 0 HE3 LYS A 31 -13.653 -11.284 2.305 1.00 32.30 H new ATOM 0 HZ1 LYS A 31 -13.868 -9.156 1.206 1.00 14.54 H new ATOM 0 HZ2 LYS A 31 -12.310 -9.317 1.863 1.00 14.54 H new ATOM 0 HZ3 LYS A 31 -12.551 -9.505 0.192 1.00 14.54 H new ATOM 490 N LYS A 32 -11.403 -16.352 -0.734 1.00 43.14 N ATOM 491 CA LYS A 32 -12.227 -16.939 -1.791 1.00 71.34 C ATOM 492 C LYS A 32 -12.537 -18.410 -1.485 1.00 12.02 C ATOM 493 O LYS A 32 -13.607 -18.920 -1.828 1.00 60.34 O ATOM 494 CB LYS A 32 -11.538 -16.812 -3.151 1.00 61.43 C ATOM 495 CG LYS A 32 -11.358 -15.372 -3.615 1.00 3.44 C ATOM 496 CD LYS A 32 -10.576 -15.289 -4.918 1.00 74.22 C ATOM 497 CE LYS A 32 -11.349 -15.891 -6.086 1.00 30.04 C ATOM 498 NZ LYS A 32 -12.581 -15.124 -6.393 1.00 73.14 N ATOM 0 H LYS A 32 -10.479 -16.043 -1.036 1.00 43.14 H new ATOM 0 HA LYS A 32 -13.167 -16.389 -1.829 1.00 71.34 H new ATOM 0 HB2 LYS A 32 -10.561 -17.292 -3.100 1.00 61.43 H new ATOM 0 HB3 LYS A 32 -12.121 -17.354 -3.896 1.00 61.43 H new ATOM 0 HG2 LYS A 32 -12.336 -14.909 -3.748 1.00 3.44 H new ATOM 0 HG3 LYS A 32 -10.839 -14.804 -2.843 1.00 3.44 H new ATOM 0 HD2 LYS A 32 -10.343 -14.247 -5.136 1.00 74.22 H new ATOM 0 HD3 LYS A 32 -9.626 -15.811 -4.805 1.00 74.22 H new ATOM 0 HE2 LYS A 32 -10.710 -15.918 -6.968 1.00 30.04 H new ATOM 0 HE3 LYS A 32 -11.613 -16.922 -5.852 1.00 30.04 H new ATOM 0 HZ1 LYS A 32 -12.957 -15.425 -7.315 1.00 73.14 H new ATOM 0 HZ2 LYS A 32 -13.292 -15.300 -5.655 1.00 73.14 H new ATOM 0 HZ3 LYS A 32 -12.359 -14.109 -6.425 1.00 73.14 H new ATOM 512 N LYS A 33 -11.592 -19.083 -0.847 1.00 21.24 N ATOM 513 CA LYS A 33 -11.764 -20.482 -0.472 1.00 32.52 C ATOM 514 C LYS A 33 -12.599 -20.617 0.805 1.00 22.32 C ATOM 515 O LYS A 33 -13.311 -21.602 0.992 1.00 72.24 O ATOM 516 CB LYS A 33 -10.403 -21.147 -0.265 1.00 1.43 C ATOM 517 CG LYS A 33 -9.518 -21.152 -1.499 1.00 43.12 C ATOM 518 CD LYS A 33 -10.086 -22.034 -2.597 1.00 63.24 C ATOM 519 CE LYS A 33 -9.165 -22.069 -3.805 1.00 64.34 C ATOM 520 NZ LYS A 33 -7.797 -22.520 -3.446 1.00 10.44 N ATOM 0 H LYS A 33 -10.694 -18.683 -0.576 1.00 21.24 H new ATOM 0 HA LYS A 33 -12.293 -20.980 -1.285 1.00 32.52 H new ATOM 0 HB2 LYS A 33 -9.879 -20.634 0.542 1.00 1.43 H new ATOM 0 HB3 LYS A 33 -10.560 -22.176 0.060 1.00 1.43 H new ATOM 0 HG2 LYS A 33 -9.408 -20.134 -1.871 1.00 43.12 H new ATOM 0 HG3 LYS A 33 -8.522 -21.503 -1.230 1.00 43.12 H new ATOM 0 HD2 LYS A 33 -10.230 -23.045 -2.217 1.00 63.24 H new ATOM 0 HD3 LYS A 33 -11.067 -21.663 -2.895 1.00 63.24 H new ATOM 0 HE2 LYS A 33 -9.581 -22.737 -4.559 1.00 64.34 H new ATOM 0 HE3 LYS A 33 -9.114 -21.076 -4.252 1.00 64.34 H new ATOM 0 HZ1 LYS A 33 -7.433 -23.150 -4.189 1.00 10.44 H new ATOM 0 HZ2 LYS A 33 -7.172 -21.694 -3.355 1.00 10.44 H new ATOM 0 HZ3 LYS A 33 -7.827 -23.033 -2.542 1.00 10.44 H new ATOM 534 N HIS A 34 -12.509 -19.624 1.672 1.00 61.44 N ATOM 535 CA HIS A 34 -13.215 -19.642 2.954 1.00 24.12 C ATOM 536 C HIS A 34 -13.738 -18.245 3.292 1.00 21.02 C ATOM 537 O HIS A 34 -13.132 -17.520 4.085 1.00 10.40 O ATOM 538 CB HIS A 34 -12.292 -20.149 4.083 1.00 21.22 C ATOM 539 CG HIS A 34 -11.959 -21.613 4.000 1.00 55.42 C ATOM 540 ND1 HIS A 34 -12.663 -22.581 4.672 1.00 3.30 N ATOM 541 CD2 HIS A 34 -10.986 -22.268 3.319 1.00 61.13 C ATOM 542 CE1 HIS A 34 -12.145 -23.764 4.413 1.00 43.43 C ATOM 543 NE2 HIS A 34 -11.126 -23.604 3.593 1.00 63.44 N ATOM 0 H HIS A 34 -11.950 -18.785 1.515 1.00 61.44 H new ATOM 0 HA HIS A 34 -14.060 -20.325 2.867 1.00 24.12 H new ATOM 0 HB2 HIS A 34 -11.365 -19.576 4.063 1.00 21.22 H new ATOM 0 HB3 HIS A 34 -12.769 -19.951 5.043 1.00 21.22 H new ATOM 0 HD2 HIS A 34 -10.240 -21.820 2.680 1.00 61.13 H new ATOM 0 HE1 HIS A 34 -12.496 -24.706 4.806 1.00 43.43 H new ATOM 0 HE2 HIS A 34 -10.538 -24.351 3.223 1.00 63.44 H new ATOM 552 N PRO A 35 -14.868 -17.845 2.683 1.00 32.21 N ATOM 553 CA PRO A 35 -15.426 -16.504 2.848 1.00 24.11 C ATOM 554 C PRO A 35 -16.332 -16.358 4.068 1.00 20.54 C ATOM 555 O PRO A 35 -16.736 -15.245 4.418 1.00 51.41 O ATOM 556 CB PRO A 35 -16.232 -16.323 1.567 1.00 70.34 C ATOM 557 CG PRO A 35 -16.724 -17.694 1.239 1.00 41.54 C ATOM 558 CD PRO A 35 -15.685 -18.664 1.762 1.00 41.40 C ATOM 0 HA PRO A 35 -14.644 -15.762 3.011 1.00 24.11 H new ATOM 0 HB2 PRO A 35 -17.059 -15.629 1.713 1.00 70.34 H new ATOM 0 HB3 PRO A 35 -15.616 -15.920 0.764 1.00 70.34 H new ATOM 0 HG2 PRO A 35 -17.694 -17.878 1.701 1.00 41.54 H new ATOM 0 HG3 PRO A 35 -16.856 -17.811 0.163 1.00 41.54 H new ATOM 0 HD2 PRO A 35 -16.147 -19.505 2.278 1.00 41.40 H new ATOM 0 HD3 PRO A 35 -15.082 -19.078 0.954 1.00 41.40 H new ATOM 566 N ASP A 36 -16.647 -17.462 4.727 1.00 3.00 N ATOM 567 CA ASP A 36 -17.537 -17.415 5.880 1.00 41.54 C ATOM 568 C ASP A 36 -16.790 -16.924 7.109 1.00 30.05 C ATOM 569 O ASP A 36 -17.378 -16.345 8.024 1.00 4.00 O ATOM 570 CB ASP A 36 -18.151 -18.796 6.144 1.00 25.31 C ATOM 571 CG ASP A 36 -19.178 -18.776 7.256 1.00 64.34 C ATOM 572 OD1 ASP A 36 -20.303 -18.287 7.021 1.00 44.41 O ATOM 573 OD2 ASP A 36 -18.877 -19.261 8.369 1.00 10.34 O ATOM 0 H ASP A 36 -16.305 -18.393 4.488 1.00 3.00 H new ATOM 0 HA ASP A 36 -18.344 -16.715 5.662 1.00 41.54 H new ATOM 0 HB2 ASP A 36 -18.618 -19.162 5.230 1.00 25.31 H new ATOM 0 HB3 ASP A 36 -17.358 -19.499 6.400 1.00 25.31 H new ATOM 578 N ALA A 37 -15.490 -17.144 7.115 1.00 21.34 N ATOM 579 CA ALA A 37 -14.656 -16.730 8.220 1.00 63.45 C ATOM 580 C ALA A 37 -14.160 -15.298 8.035 1.00 33.20 C ATOM 581 O ALA A 37 -14.416 -14.442 8.882 1.00 21.11 O ATOM 582 CB ALA A 37 -13.486 -17.682 8.376 1.00 44.33 C ATOM 0 H ALA A 37 -14.988 -17.611 6.360 1.00 21.34 H new ATOM 0 HA ALA A 37 -15.258 -16.757 9.128 1.00 63.45 H new ATOM 0 HB1 ALA A 37 -12.864 -17.360 9.212 1.00 44.33 H new ATOM 0 HB2 ALA A 37 -13.859 -18.688 8.567 1.00 44.33 H new ATOM 0 HB3 ALA A 37 -12.893 -17.682 7.461 1.00 44.33 H new ATOM 588 N SER A 38 -13.424 -15.075 6.930 1.00 63.14 N ATOM 589 CA SER A 38 -12.835 -13.765 6.565 1.00 24.13 C ATOM 590 C SER A 38 -11.431 -13.623 7.131 1.00 13.50 C ATOM 591 O SER A 38 -11.121 -14.154 8.204 1.00 25.34 O ATOM 592 CB SER A 38 -13.714 -12.573 6.980 1.00 71.44 C ATOM 593 OG SER A 38 -14.968 -12.595 6.307 1.00 33.32 O ATOM 0 H SER A 38 -13.216 -15.809 6.253 1.00 63.14 H new ATOM 0 HA SER A 38 -12.779 -13.746 5.477 1.00 24.13 H new ATOM 0 HB2 SER A 38 -13.877 -12.596 8.058 1.00 71.44 H new ATOM 0 HB3 SER A 38 -13.195 -11.641 6.756 1.00 71.44 H new ATOM 0 HG SER A 38 -15.506 -11.827 6.592 1.00 33.32 H new ATOM 599 N VAL A 39 -10.582 -12.938 6.400 1.00 52.43 N ATOM 600 CA VAL A 39 -9.202 -12.770 6.794 1.00 2.45 C ATOM 601 C VAL A 39 -8.992 -11.416 7.494 1.00 72.04 C ATOM 602 O VAL A 39 -9.942 -10.800 7.980 1.00 72.43 O ATOM 603 CB VAL A 39 -8.253 -12.883 5.567 1.00 53.13 C ATOM 604 CG1 VAL A 39 -8.305 -14.285 4.979 1.00 2.02 C ATOM 605 CG2 VAL A 39 -8.611 -11.851 4.503 1.00 54.32 C ATOM 0 H VAL A 39 -10.827 -12.484 5.520 1.00 52.43 H new ATOM 0 HA VAL A 39 -8.961 -13.569 7.495 1.00 2.45 H new ATOM 0 HB VAL A 39 -7.237 -12.684 5.908 1.00 53.13 H new ATOM 0 HG11 VAL A 39 -7.635 -14.345 4.122 1.00 2.02 H new ATOM 0 HG12 VAL A 39 -7.995 -15.008 5.734 1.00 2.02 H new ATOM 0 HG13 VAL A 39 -9.323 -14.508 4.660 1.00 2.02 H new ATOM 0 HG21 VAL A 39 -7.932 -11.951 3.656 1.00 54.32 H new ATOM 0 HG22 VAL A 39 -9.636 -12.014 4.168 1.00 54.32 H new ATOM 0 HG23 VAL A 39 -8.521 -10.849 4.923 1.00 54.32 H new ATOM 615 N ASN A 40 -7.754 -10.971 7.525 1.00 64.41 N ATOM 616 CA ASN A 40 -7.385 -9.715 8.167 1.00 54.42 C ATOM 617 C ASN A 40 -6.119 -9.176 7.508 1.00 54.23 C ATOM 618 O ASN A 40 -5.373 -9.936 6.922 1.00 25.24 O ATOM 619 CB ASN A 40 -7.171 -9.964 9.675 1.00 62.33 C ATOM 620 CG ASN A 40 -6.848 -8.715 10.464 1.00 52.42 C ATOM 621 OD1 ASN A 40 -5.686 -8.385 10.668 1.00 52.13 O ATOM 622 ND2 ASN A 40 -7.869 -8.019 10.913 1.00 44.44 N ATOM 0 H ASN A 40 -6.968 -11.468 7.106 1.00 64.41 H new ATOM 0 HA ASN A 40 -8.176 -8.974 8.051 1.00 54.42 H new ATOM 0 HB2 ASN A 40 -8.070 -10.421 10.089 1.00 62.33 H new ATOM 0 HB3 ASN A 40 -6.361 -10.682 9.803 1.00 62.33 H new ATOM 0 HD21 ASN A 40 -7.709 -7.169 11.454 1.00 44.44 H new ATOM 0 HD22 ASN A 40 -8.822 -8.329 10.721 1.00 44.44 H new ATOM 629 N PHE A 41 -5.893 -7.878 7.566 1.00 44.03 N ATOM 630 CA PHE A 41 -4.714 -7.302 6.922 1.00 35.10 C ATOM 631 C PHE A 41 -3.509 -7.218 7.878 1.00 1.34 C ATOM 632 O PHE A 41 -2.369 -7.073 7.442 1.00 12.03 O ATOM 633 CB PHE A 41 -5.038 -5.921 6.331 1.00 40.55 C ATOM 634 CG PHE A 41 -3.988 -5.417 5.379 1.00 42.00 C ATOM 635 CD1 PHE A 41 -3.787 -6.045 4.159 1.00 30.30 C ATOM 636 CD2 PHE A 41 -3.194 -4.331 5.706 1.00 63.34 C ATOM 637 CE1 PHE A 41 -2.818 -5.597 3.284 1.00 11.12 C ATOM 638 CE2 PHE A 41 -2.220 -3.881 4.836 1.00 33.34 C ATOM 639 CZ PHE A 41 -2.033 -4.516 3.623 1.00 45.12 C ATOM 0 H PHE A 41 -6.495 -7.206 8.042 1.00 44.03 H new ATOM 0 HA PHE A 41 -4.432 -7.973 6.110 1.00 35.10 H new ATOM 0 HB2 PHE A 41 -5.995 -5.972 5.811 1.00 40.55 H new ATOM 0 HB3 PHE A 41 -5.155 -5.204 7.144 1.00 40.55 H new ATOM 0 HD1 PHE A 41 -4.396 -6.895 3.890 1.00 30.30 H new ATOM 0 HD2 PHE A 41 -3.338 -3.830 6.652 1.00 63.34 H new ATOM 0 HE1 PHE A 41 -2.675 -6.093 2.335 1.00 11.12 H new ATOM 0 HE2 PHE A 41 -1.605 -3.034 5.103 1.00 33.34 H new ATOM 0 HZ PHE A 41 -1.272 -4.166 2.941 1.00 45.12 H new ATOM 649 N SER A 42 -3.758 -7.339 9.170 1.00 60.05 N ATOM 650 CA SER A 42 -2.688 -7.216 10.152 1.00 31.31 C ATOM 651 C SER A 42 -2.104 -8.576 10.567 1.00 70.22 C ATOM 652 O SER A 42 -0.935 -8.861 10.295 1.00 61.32 O ATOM 653 CB SER A 42 -3.176 -6.439 11.371 1.00 41.33 C ATOM 654 OG SER A 42 -3.622 -5.144 10.997 1.00 3.23 O ATOM 0 H SER A 42 -4.681 -7.521 9.564 1.00 60.05 H new ATOM 0 HA SER A 42 -1.878 -6.663 9.677 1.00 31.31 H new ATOM 0 HB2 SER A 42 -3.988 -6.983 11.854 1.00 41.33 H new ATOM 0 HB3 SER A 42 -2.371 -6.355 12.101 1.00 41.33 H new ATOM 0 HG SER A 42 -3.932 -4.663 11.792 1.00 3.23 H new ATOM 660 N GLU A 43 -2.913 -9.422 11.202 1.00 35.21 N ATOM 661 CA GLU A 43 -2.425 -10.731 11.670 1.00 52.32 C ATOM 662 C GLU A 43 -2.223 -11.701 10.507 1.00 23.31 C ATOM 663 O GLU A 43 -1.591 -12.734 10.644 1.00 23.34 O ATOM 664 CB GLU A 43 -3.343 -11.313 12.736 1.00 53.13 C ATOM 665 CG GLU A 43 -4.806 -11.368 12.354 1.00 12.13 C ATOM 666 CD GLU A 43 -5.671 -11.754 13.524 1.00 54.24 C ATOM 667 OE1 GLU A 43 -5.764 -12.960 13.823 1.00 50.43 O ATOM 668 OE2 GLU A 43 -6.244 -10.851 14.165 1.00 71.14 O ATOM 0 H GLU A 43 -3.895 -9.235 11.405 1.00 35.21 H new ATOM 0 HA GLU A 43 -1.450 -10.574 12.131 1.00 52.32 H new ATOM 0 HB2 GLU A 43 -3.006 -12.322 12.974 1.00 53.13 H new ATOM 0 HB3 GLU A 43 -3.242 -10.721 13.645 1.00 53.13 H new ATOM 0 HG2 GLU A 43 -5.120 -10.396 11.974 1.00 12.13 H new ATOM 0 HG3 GLU A 43 -4.945 -12.086 11.546 1.00 12.13 H new ATOM 675 N PHE A 44 -2.735 -11.322 9.377 1.00 2.10 N ATOM 676 CA PHE A 44 -2.496 -12.129 8.190 1.00 33.31 C ATOM 677 C PHE A 44 -1.288 -11.656 7.410 1.00 72.41 C ATOM 678 O PHE A 44 -0.818 -12.350 6.510 1.00 4.01 O ATOM 679 CB PHE A 44 -3.728 -12.196 7.302 1.00 64.43 C ATOM 680 CG PHE A 44 -4.642 -13.355 7.598 1.00 72.21 C ATOM 681 CD1 PHE A 44 -5.572 -13.293 8.620 1.00 51.24 C ATOM 682 CD2 PHE A 44 -4.571 -14.507 6.839 1.00 73.22 C ATOM 683 CE1 PHE A 44 -6.412 -14.361 8.873 1.00 2.13 C ATOM 684 CE2 PHE A 44 -5.402 -15.575 7.086 1.00 24.24 C ATOM 685 CZ PHE A 44 -6.322 -15.505 8.101 1.00 31.43 C ATOM 0 H PHE A 44 -3.306 -10.488 9.238 1.00 2.10 H new ATOM 0 HA PHE A 44 -2.279 -13.139 8.538 1.00 33.31 H new ATOM 0 HB2 PHE A 44 -4.290 -11.268 7.410 1.00 64.43 H new ATOM 0 HB3 PHE A 44 -3.409 -12.256 6.262 1.00 64.43 H new ATOM 0 HD1 PHE A 44 -5.642 -12.402 9.226 1.00 51.24 H new ATOM 0 HD2 PHE A 44 -3.850 -14.570 6.037 1.00 73.22 H new ATOM 0 HE1 PHE A 44 -7.137 -14.302 9.672 1.00 2.13 H new ATOM 0 HE2 PHE A 44 -5.330 -16.467 6.482 1.00 24.24 H new ATOM 0 HZ PHE A 44 -6.975 -16.342 8.297 1.00 31.43 H new ATOM 695 N SER A 45 -0.771 -10.501 7.769 1.00 1.35 N ATOM 696 CA SER A 45 0.393 -9.957 7.094 1.00 34.21 C ATOM 697 C SER A 45 1.635 -10.810 7.393 1.00 74.43 C ATOM 698 O SER A 45 2.472 -11.033 6.521 1.00 60.34 O ATOM 699 CB SER A 45 0.617 -8.500 7.526 1.00 21.12 C ATOM 700 OG SER A 45 1.605 -7.865 6.737 1.00 63.04 O ATOM 0 H SER A 45 -1.136 -9.919 8.523 1.00 1.35 H new ATOM 0 HA SER A 45 0.219 -9.978 6.018 1.00 34.21 H new ATOM 0 HB2 SER A 45 -0.320 -7.949 7.448 1.00 21.12 H new ATOM 0 HB3 SER A 45 0.916 -8.473 8.574 1.00 21.12 H new ATOM 0 HG SER A 45 1.720 -6.940 7.039 1.00 63.04 H new ATOM 706 N LYS A 46 1.710 -11.326 8.620 1.00 42.31 N ATOM 707 CA LYS A 46 2.868 -12.103 9.069 1.00 43.01 C ATOM 708 C LYS A 46 3.083 -13.388 8.255 1.00 14.45 C ATOM 709 O LYS A 46 4.220 -13.810 8.049 1.00 72.32 O ATOM 710 CB LYS A 46 2.771 -12.409 10.571 1.00 74.51 C ATOM 711 CG LYS A 46 1.515 -13.159 10.986 1.00 14.12 C ATOM 712 CD LYS A 46 1.416 -13.253 12.500 1.00 13.40 C ATOM 713 CE LYS A 46 0.164 -13.999 12.944 1.00 71.44 C ATOM 714 NZ LYS A 46 0.179 -15.421 12.520 1.00 41.41 N ATOM 0 H LYS A 46 0.980 -11.220 9.324 1.00 42.31 H new ATOM 0 HA LYS A 46 3.746 -11.481 8.895 1.00 43.01 H new ATOM 0 HB2 LYS A 46 3.642 -12.995 10.866 1.00 74.51 H new ATOM 0 HB3 LYS A 46 2.817 -11.470 11.123 1.00 74.51 H new ATOM 0 HG2 LYS A 46 0.636 -12.651 10.591 1.00 14.12 H new ATOM 0 HG3 LYS A 46 1.525 -14.160 10.555 1.00 14.12 H new ATOM 0 HD2 LYS A 46 2.298 -13.760 12.890 1.00 13.40 H new ATOM 0 HD3 LYS A 46 1.411 -12.250 12.926 1.00 13.40 H new ATOM 0 HE2 LYS A 46 0.077 -13.946 14.029 1.00 71.44 H new ATOM 0 HE3 LYS A 46 -0.716 -13.507 12.530 1.00 71.44 H new ATOM 0 HZ1 LYS A 46 -0.611 -15.926 12.970 1.00 41.41 H new ATOM 0 HZ2 LYS A 46 0.082 -15.476 11.486 1.00 41.41 H new ATOM 0 HZ3 LYS A 46 1.077 -15.859 12.807 1.00 41.41 H new ATOM 728 N LYS A 47 2.007 -14.009 7.797 1.00 0.24 N ATOM 729 CA LYS A 47 2.135 -15.223 6.991 1.00 51.15 C ATOM 730 C LYS A 47 2.530 -14.907 5.553 1.00 21.24 C ATOM 731 O LYS A 47 3.144 -15.722 4.871 1.00 50.21 O ATOM 732 CB LYS A 47 0.854 -16.048 7.038 1.00 52.02 C ATOM 733 CG LYS A 47 0.830 -17.058 8.168 1.00 24.00 C ATOM 734 CD LYS A 47 1.822 -18.170 7.906 1.00 41.42 C ATOM 735 CE LYS A 47 2.034 -19.035 9.127 1.00 74.43 C ATOM 736 NZ LYS A 47 3.083 -20.057 8.889 1.00 74.15 N ATOM 0 H LYS A 47 1.048 -13.703 7.963 1.00 0.24 H new ATOM 0 HA LYS A 47 2.938 -15.819 7.425 1.00 51.15 H new ATOM 0 HB2 LYS A 47 0.002 -15.377 7.143 1.00 52.02 H new ATOM 0 HB3 LYS A 47 0.733 -16.572 6.090 1.00 52.02 H new ATOM 0 HG2 LYS A 47 1.069 -16.564 9.110 1.00 24.00 H new ATOM 0 HG3 LYS A 47 -0.172 -17.474 8.271 1.00 24.00 H new ATOM 0 HD2 LYS A 47 1.466 -18.787 7.081 1.00 41.42 H new ATOM 0 HD3 LYS A 47 2.775 -17.741 7.595 1.00 41.42 H new ATOM 0 HE2 LYS A 47 2.318 -18.410 9.973 1.00 74.43 H new ATOM 0 HE3 LYS A 47 1.098 -19.527 9.394 1.00 74.43 H new ATOM 0 HZ1 LYS A 47 3.574 -20.265 9.782 1.00 74.15 H new ATOM 0 HZ2 LYS A 47 2.644 -20.927 8.525 1.00 74.15 H new ATOM 0 HZ3 LYS A 47 3.767 -19.697 8.193 1.00 74.15 H new ATOM 750 N CYS A 48 2.163 -13.754 5.098 1.00 53.24 N ATOM 751 CA CYS A 48 2.566 -13.356 3.766 1.00 41.24 C ATOM 752 C CYS A 48 4.010 -12.878 3.726 1.00 53.14 C ATOM 753 O CYS A 48 4.739 -13.228 2.812 1.00 23.41 O ATOM 754 CB CYS A 48 1.598 -12.357 3.143 1.00 12.50 C ATOM 755 SG CYS A 48 0.007 -13.123 2.687 1.00 34.24 S ATOM 0 H CYS A 48 1.597 -13.075 5.607 1.00 53.24 H new ATOM 0 HA CYS A 48 2.520 -14.249 3.142 1.00 41.24 H new ATOM 0 HB2 CYS A 48 1.418 -11.543 3.845 1.00 12.50 H new ATOM 0 HB3 CYS A 48 2.054 -11.918 2.256 1.00 12.50 H new ATOM 760 N SER A 49 4.421 -12.076 4.703 1.00 43.31 N ATOM 761 CA SER A 49 5.819 -11.627 4.784 1.00 12.13 C ATOM 762 C SER A 49 6.807 -12.806 4.739 1.00 50.53 C ATOM 763 O SER A 49 7.834 -12.735 4.053 1.00 63.15 O ATOM 764 CB SER A 49 6.043 -10.771 6.031 1.00 2.40 C ATOM 765 OG SER A 49 5.333 -11.288 7.138 1.00 43.11 O ATOM 0 H SER A 49 3.818 -11.723 5.446 1.00 43.31 H new ATOM 0 HA SER A 49 6.014 -11.012 3.905 1.00 12.13 H new ATOM 0 HB2 SER A 49 7.107 -10.733 6.263 1.00 2.40 H new ATOM 0 HB3 SER A 49 5.723 -9.748 5.836 1.00 2.40 H new ATOM 0 HG SER A 49 5.274 -12.263 7.062 1.00 43.11 H new ATOM 771 N GLU A 50 6.491 -13.893 5.448 1.00 3.32 N ATOM 772 CA GLU A 50 7.355 -15.071 5.433 1.00 14.42 C ATOM 773 C GLU A 50 7.341 -15.741 4.052 1.00 5.10 C ATOM 774 O GLU A 50 8.368 -16.238 3.586 1.00 51.12 O ATOM 775 CB GLU A 50 6.969 -16.076 6.538 1.00 40.04 C ATOM 776 CG GLU A 50 5.553 -16.606 6.442 1.00 1.11 C ATOM 777 CD GLU A 50 5.259 -17.689 7.456 1.00 20.14 C ATOM 778 OE1 GLU A 50 4.939 -17.361 8.610 1.00 42.03 O ATOM 779 OE2 GLU A 50 5.338 -18.882 7.098 1.00 22.14 O ATOM 0 H GLU A 50 5.658 -13.980 6.030 1.00 3.32 H new ATOM 0 HA GLU A 50 8.371 -14.735 5.640 1.00 14.42 H new ATOM 0 HB2 GLU A 50 7.661 -16.917 6.503 1.00 40.04 H new ATOM 0 HB3 GLU A 50 7.098 -15.597 7.508 1.00 40.04 H new ATOM 0 HG2 GLU A 50 4.852 -15.783 6.583 1.00 1.11 H new ATOM 0 HG3 GLU A 50 5.385 -16.999 5.439 1.00 1.11 H new ATOM 786 N ARG A 51 6.177 -15.722 3.393 1.00 61.13 N ATOM 787 CA ARG A 51 6.039 -16.304 2.058 1.00 63.30 C ATOM 788 C ARG A 51 6.722 -15.406 1.021 1.00 21.42 C ATOM 789 O ARG A 51 7.260 -15.883 0.023 1.00 2.30 O ATOM 790 CB ARG A 51 4.557 -16.503 1.705 1.00 24.51 C ATOM 791 CG ARG A 51 4.324 -17.065 0.309 1.00 12.13 C ATOM 792 CD ARG A 51 2.842 -17.250 0.015 1.00 1.22 C ATOM 793 NE ARG A 51 2.611 -17.609 -1.384 1.00 34.51 N ATOM 794 CZ ARG A 51 1.430 -17.536 -2.009 1.00 23.31 C ATOM 795 NH1 ARG A 51 0.330 -17.166 -1.345 1.00 13.23 N ATOM 796 NH2 ARG A 51 1.353 -17.856 -3.293 1.00 62.51 N ATOM 0 H ARG A 51 5.320 -15.310 3.763 1.00 61.13 H new ATOM 0 HA ARG A 51 6.524 -17.280 2.051 1.00 63.30 H new ATOM 0 HB2 ARG A 51 4.107 -17.175 2.436 1.00 24.51 H new ATOM 0 HB3 ARG A 51 4.042 -15.546 1.791 1.00 24.51 H new ATOM 0 HG2 ARG A 51 4.760 -16.394 -0.431 1.00 12.13 H new ATOM 0 HG3 ARG A 51 4.836 -18.022 0.212 1.00 12.13 H new ATOM 0 HD2 ARG A 51 2.436 -18.027 0.662 1.00 1.22 H new ATOM 0 HD3 ARG A 51 2.307 -16.330 0.248 1.00 1.22 H new ATOM 0 HE ARG A 51 3.411 -17.940 -1.924 1.00 34.51 H new ATOM 0 HH11 ARG A 51 0.386 -16.936 -0.353 1.00 13.23 H new ATOM 0 HH12 ARG A 51 -0.565 -17.113 -1.831 1.00 13.23 H new ATOM 0 HH21 ARG A 51 2.189 -18.154 -3.795 1.00 62.51 H new ATOM 0 HH22 ARG A 51 0.458 -17.804 -3.779 1.00 62.51 H new ATOM 810 N TRP A 52 6.686 -14.136 1.272 1.00 64.31 N ATOM 811 CA TRP A 52 7.345 -13.151 0.417 1.00 63.41 C ATOM 812 C TRP A 52 8.825 -13.491 0.279 1.00 3.10 C ATOM 813 O TRP A 52 9.396 -13.405 -0.805 1.00 65.40 O ATOM 814 CB TRP A 52 7.172 -11.730 0.991 1.00 42.54 C ATOM 815 CG TRP A 52 7.929 -10.666 0.236 1.00 13.31 C ATOM 816 CD1 TRP A 52 9.201 -10.228 0.490 1.00 63.31 C ATOM 817 CD2 TRP A 52 7.462 -9.903 -0.885 1.00 50.41 C ATOM 818 NE1 TRP A 52 9.554 -9.254 -0.409 1.00 30.14 N ATOM 819 CE2 TRP A 52 8.505 -9.033 -1.263 1.00 41.13 C ATOM 820 CE3 TRP A 52 6.269 -9.873 -1.611 1.00 50.42 C ATOM 821 CZ2 TRP A 52 8.387 -8.144 -2.329 1.00 65.32 C ATOM 822 CZ3 TRP A 52 6.153 -8.990 -2.669 1.00 54.44 C ATOM 823 CH2 TRP A 52 7.207 -8.138 -3.019 1.00 62.41 C ATOM 0 H TRP A 52 6.202 -13.733 2.074 1.00 64.31 H new ATOM 0 HA TRP A 52 6.881 -13.179 -0.569 1.00 63.41 H new ATOM 0 HB2 TRP A 52 6.112 -11.476 0.991 1.00 42.54 H new ATOM 0 HB3 TRP A 52 7.501 -11.727 2.030 1.00 42.54 H new ATOM 0 HD1 TRP A 52 9.835 -10.596 1.283 1.00 63.31 H new ATOM 0 HE1 TRP A 52 10.452 -8.772 -0.437 1.00 30.14 H new ATOM 0 HE3 TRP A 52 5.451 -10.528 -1.350 1.00 50.42 H new ATOM 0 HZ2 TRP A 52 9.198 -7.484 -2.600 1.00 65.32 H new ATOM 0 HZ3 TRP A 52 5.234 -8.957 -3.235 1.00 54.44 H new ATOM 0 HH2 TRP A 52 7.085 -7.461 -3.852 1.00 62.41 H new ATOM 834 N LYS A 53 9.426 -13.918 1.381 1.00 0.01 N ATOM 835 CA LYS A 53 10.838 -14.260 1.396 1.00 1.53 C ATOM 836 C LYS A 53 11.107 -15.596 0.702 1.00 73.02 C ATOM 837 O LYS A 53 12.247 -15.905 0.364 1.00 60.23 O ATOM 838 CB LYS A 53 11.375 -14.290 2.825 1.00 61.03 C ATOM 839 CG LYS A 53 11.287 -12.950 3.543 1.00 24.34 C ATOM 840 CD LYS A 53 11.941 -13.004 4.917 1.00 12.31 C ATOM 841 CE LYS A 53 13.446 -13.229 4.820 1.00 61.41 C ATOM 842 NZ LYS A 53 14.139 -12.117 4.109 1.00 10.14 N ATOM 0 H LYS A 53 8.954 -14.035 2.278 1.00 0.01 H new ATOM 0 HA LYS A 53 11.362 -13.483 0.839 1.00 1.53 H new ATOM 0 HB2 LYS A 53 10.820 -15.035 3.396 1.00 61.03 H new ATOM 0 HB3 LYS A 53 12.416 -14.613 2.805 1.00 61.03 H new ATOM 0 HG2 LYS A 53 11.770 -12.181 2.940 1.00 24.34 H new ATOM 0 HG3 LYS A 53 10.241 -12.662 3.649 1.00 24.34 H new ATOM 0 HD2 LYS A 53 11.746 -12.073 5.449 1.00 12.31 H new ATOM 0 HD3 LYS A 53 11.491 -13.806 5.503 1.00 12.31 H new ATOM 0 HE2 LYS A 53 13.861 -13.331 5.823 1.00 61.41 H new ATOM 0 HE3 LYS A 53 13.638 -14.167 4.298 1.00 61.41 H new ATOM 0 HZ1 LYS A 53 15.165 -12.197 4.256 1.00 10.14 H new ATOM 0 HZ2 LYS A 53 13.930 -12.172 3.092 1.00 10.14 H new ATOM 0 HZ3 LYS A 53 13.806 -11.205 4.482 1.00 10.14 H new ATOM 856 N THR A 54 10.064 -16.384 0.492 1.00 23.22 N ATOM 857 CA THR A 54 10.223 -17.663 -0.176 1.00 2.21 C ATOM 858 C THR A 54 9.947 -17.536 -1.675 1.00 4.14 C ATOM 859 O THR A 54 10.137 -18.485 -2.435 1.00 43.52 O ATOM 860 CB THR A 54 9.321 -18.766 0.439 1.00 0.31 C ATOM 861 OG1 THR A 54 7.941 -18.367 0.414 1.00 13.12 O ATOM 862 CG2 THR A 54 9.735 -19.058 1.874 1.00 20.12 C ATOM 0 H THR A 54 9.108 -16.162 0.772 1.00 23.22 H new ATOM 0 HA THR A 54 11.260 -17.965 -0.029 1.00 2.21 H new ATOM 0 HB THR A 54 9.442 -19.668 -0.160 1.00 0.31 H new ATOM 0 HG1 THR A 54 7.860 -17.498 -0.031 1.00 13.12 H new ATOM 0 HG21 THR A 54 9.091 -19.834 2.288 1.00 20.12 H new ATOM 0 HG22 THR A 54 10.770 -19.398 1.892 1.00 20.12 H new ATOM 0 HG23 THR A 54 9.641 -18.151 2.472 1.00 20.12 H new ATOM 870 N MET A 55 9.508 -16.354 -2.094 1.00 23.44 N ATOM 871 CA MET A 55 9.236 -16.103 -3.501 1.00 53.05 C ATOM 872 C MET A 55 10.487 -15.584 -4.187 1.00 23.33 C ATOM 873 O MET A 55 11.195 -14.737 -3.642 1.00 11.44 O ATOM 874 CB MET A 55 8.089 -15.104 -3.678 1.00 3.25 C ATOM 875 CG MET A 55 6.748 -15.587 -3.152 1.00 14.32 C ATOM 876 SD MET A 55 5.359 -14.636 -3.811 1.00 42.33 S ATOM 877 CE MET A 55 5.877 -12.960 -3.437 1.00 32.43 C ATOM 0 H MET A 55 9.334 -15.558 -1.480 1.00 23.44 H new ATOM 0 HA MET A 55 8.936 -17.045 -3.959 1.00 53.05 H new ATOM 0 HB2 MET A 55 8.351 -14.175 -3.171 1.00 3.25 H new ATOM 0 HB3 MET A 55 7.987 -14.871 -4.738 1.00 3.25 H new ATOM 0 HG2 MET A 55 6.618 -16.638 -3.409 1.00 14.32 H new ATOM 0 HG3 MET A 55 6.744 -15.522 -2.064 1.00 14.32 H new ATOM 0 HE1 MET A 55 5.033 -12.400 -3.033 1.00 32.43 H new ATOM 0 HE2 MET A 55 6.682 -12.983 -2.702 1.00 32.43 H new ATOM 0 HE3 MET A 55 6.231 -12.477 -4.348 1.00 32.43 H new ATOM 887 N SER A 56 10.777 -16.112 -5.362 1.00 43.24 N ATOM 888 CA SER A 56 11.966 -15.723 -6.102 1.00 33.30 C ATOM 889 C SER A 56 11.876 -14.270 -6.580 1.00 71.32 C ATOM 890 O SER A 56 10.805 -13.653 -6.545 1.00 15.34 O ATOM 891 CB SER A 56 12.171 -16.658 -7.298 1.00 31.14 C ATOM 892 OG SER A 56 11.043 -16.640 -8.159 1.00 1.32 O ATOM 0 H SER A 56 10.203 -16.815 -5.827 1.00 43.24 H new ATOM 0 HA SER A 56 12.821 -15.804 -5.431 1.00 33.30 H new ATOM 0 HB2 SER A 56 13.060 -16.356 -7.852 1.00 31.14 H new ATOM 0 HB3 SER A 56 12.346 -17.674 -6.944 1.00 31.14 H new ATOM 0 HG SER A 56 10.317 -17.161 -7.757 1.00 1.32 H new ATOM 898 N ALA A 57 13.016 -13.736 -7.002 1.00 1.40 N ATOM 899 CA ALA A 57 13.083 -12.371 -7.523 1.00 72.51 C ATOM 900 C ALA A 57 12.019 -12.120 -8.594 1.00 10.10 C ATOM 901 O ALA A 57 11.424 -11.048 -8.641 1.00 10.43 O ATOM 902 CB ALA A 57 14.466 -12.090 -8.077 1.00 4.32 C ATOM 0 H ALA A 57 13.910 -14.227 -6.995 1.00 1.40 H new ATOM 0 HA ALA A 57 12.883 -11.690 -6.696 1.00 72.51 H new ATOM 0 HB1 ALA A 57 14.504 -11.071 -8.462 1.00 4.32 H new ATOM 0 HB2 ALA A 57 15.206 -12.206 -7.285 1.00 4.32 H new ATOM 0 HB3 ALA A 57 14.684 -12.791 -8.883 1.00 4.32 H new ATOM 908 N LYS A 58 11.778 -13.120 -9.438 1.00 72.43 N ATOM 909 CA LYS A 58 10.761 -13.020 -10.492 1.00 33.14 C ATOM 910 C LYS A 58 9.377 -12.800 -9.884 1.00 43.32 C ATOM 911 O LYS A 58 8.578 -12.008 -10.387 1.00 4.24 O ATOM 912 CB LYS A 58 10.735 -14.304 -11.324 1.00 14.32 C ATOM 913 CG LYS A 58 12.031 -14.620 -12.045 1.00 41.42 C ATOM 914 CD LYS A 58 12.323 -13.618 -13.150 1.00 30.21 C ATOM 915 CE LYS A 58 13.526 -14.044 -13.975 1.00 43.51 C ATOM 916 NZ LYS A 58 13.338 -15.396 -14.568 1.00 22.25 N ATOM 0 H LYS A 58 12.272 -14.012 -9.416 1.00 72.43 H new ATOM 0 HA LYS A 58 11.017 -12.172 -11.128 1.00 33.14 H new ATOM 0 HB2 LYS A 58 10.486 -15.139 -10.670 1.00 14.32 H new ATOM 0 HB3 LYS A 58 9.935 -14.227 -12.060 1.00 14.32 H new ATOM 0 HG2 LYS A 58 12.853 -14.622 -11.330 1.00 41.42 H new ATOM 0 HG3 LYS A 58 11.975 -15.623 -12.469 1.00 41.42 H new ATOM 0 HD2 LYS A 58 11.451 -13.522 -13.797 1.00 30.21 H new ATOM 0 HD3 LYS A 58 12.507 -12.636 -12.715 1.00 30.21 H new ATOM 0 HE2 LYS A 58 13.697 -13.319 -14.770 1.00 43.51 H new ATOM 0 HE3 LYS A 58 14.417 -14.043 -13.347 1.00 43.51 H new ATOM 0 HZ1 LYS A 58 13.635 -15.382 -15.565 1.00 22.25 H new ATOM 0 HZ2 LYS A 58 13.912 -16.087 -14.045 1.00 22.25 H new ATOM 0 HZ3 LYS A 58 12.335 -15.664 -14.510 1.00 22.25 H new ATOM 930 N GLU A 59 9.117 -13.502 -8.798 1.00 61.15 N ATOM 931 CA GLU A 59 7.837 -13.443 -8.113 1.00 44.41 C ATOM 932 C GLU A 59 7.669 -12.124 -7.359 1.00 52.23 C ATOM 933 O GLU A 59 6.556 -11.638 -7.190 1.00 14.25 O ATOM 934 CB GLU A 59 7.720 -14.619 -7.159 1.00 32.15 C ATOM 935 CG GLU A 59 7.727 -15.969 -7.855 1.00 52.21 C ATOM 936 CD GLU A 59 7.899 -17.119 -6.891 1.00 20.44 C ATOM 937 OE1 GLU A 59 6.952 -17.429 -6.158 1.00 2.20 O ATOM 938 OE2 GLU A 59 9.001 -17.715 -6.862 1.00 25.42 O ATOM 0 H GLU A 59 9.790 -14.133 -8.363 1.00 61.15 H new ATOM 0 HA GLU A 59 7.042 -13.498 -8.857 1.00 44.41 H new ATOM 0 HB2 GLU A 59 8.545 -14.582 -6.447 1.00 32.15 H new ATOM 0 HB3 GLU A 59 6.799 -14.520 -6.585 1.00 32.15 H new ATOM 0 HG2 GLU A 59 6.793 -16.096 -8.403 1.00 52.21 H new ATOM 0 HG3 GLU A 59 8.533 -15.991 -8.589 1.00 52.21 H new ATOM 945 N LYS A 60 8.780 -11.539 -6.931 1.00 3.03 N ATOM 946 CA LYS A 60 8.761 -10.265 -6.221 1.00 44.50 C ATOM 947 C LYS A 60 8.675 -9.112 -7.207 1.00 32.25 C ATOM 948 O LYS A 60 7.928 -8.149 -7.000 1.00 13.23 O ATOM 949 CB LYS A 60 10.025 -10.111 -5.369 1.00 62.12 C ATOM 950 CG LYS A 60 10.179 -11.145 -4.265 1.00 32.23 C ATOM 951 CD LYS A 60 11.520 -10.988 -3.561 1.00 21.34 C ATOM 952 CE LYS A 60 11.683 -11.987 -2.430 1.00 61.02 C ATOM 953 NZ LYS A 60 13.032 -11.910 -1.813 1.00 61.03 N ATOM 0 H LYS A 60 9.713 -11.929 -7.064 1.00 3.03 H new ATOM 0 HA LYS A 60 7.886 -10.249 -5.572 1.00 44.50 H new ATOM 0 HB2 LYS A 60 10.896 -10.165 -6.023 1.00 62.12 H new ATOM 0 HB3 LYS A 60 10.025 -9.118 -4.920 1.00 62.12 H new ATOM 0 HG2 LYS A 60 9.369 -11.037 -3.543 1.00 32.23 H new ATOM 0 HG3 LYS A 60 10.099 -12.147 -4.686 1.00 32.23 H new ATOM 0 HD2 LYS A 60 12.327 -11.120 -4.282 1.00 21.34 H new ATOM 0 HD3 LYS A 60 11.607 -9.975 -3.167 1.00 21.34 H new ATOM 0 HE2 LYS A 60 10.925 -11.801 -1.669 1.00 61.02 H new ATOM 0 HE3 LYS A 60 11.514 -12.995 -2.809 1.00 61.02 H new ATOM 0 HZ1 LYS A 60 13.103 -12.608 -1.045 1.00 61.03 H new ATOM 0 HZ2 LYS A 60 13.755 -12.112 -2.533 1.00 61.03 H new ATOM 0 HZ3 LYS A 60 13.184 -10.956 -1.429 1.00 61.03 H new ATOM 967 N GLY A 61 9.441 -9.225 -8.286 1.00 71.23 N ATOM 968 CA GLY A 61 9.479 -8.197 -9.301 1.00 74.12 C ATOM 969 C GLY A 61 8.141 -7.969 -9.956 1.00 53.01 C ATOM 970 O GLY A 61 7.870 -6.880 -10.439 1.00 11.25 O ATOM 0 H GLY A 61 10.045 -10.025 -8.474 1.00 71.23 H new ATOM 0 HA2 GLY A 61 9.822 -7.264 -8.853 1.00 74.12 H new ATOM 0 HA3 GLY A 61 10.208 -8.472 -10.063 1.00 74.12 H new ATOM 974 N LYS A 62 7.301 -9.000 -9.965 1.00 75.10 N ATOM 975 CA LYS A 62 5.968 -8.905 -10.551 1.00 2.32 C ATOM 976 C LYS A 62 5.140 -7.831 -9.844 1.00 11.30 C ATOM 977 O LYS A 62 4.452 -7.036 -10.486 1.00 50.15 O ATOM 978 CB LYS A 62 5.252 -10.260 -10.461 1.00 33.00 C ATOM 979 CG LYS A 62 3.860 -10.265 -11.080 1.00 51.33 C ATOM 980 CD LYS A 62 3.177 -11.614 -10.911 1.00 51.54 C ATOM 981 CE LYS A 62 1.786 -11.608 -11.525 1.00 43.32 C ATOM 982 NZ LYS A 62 1.102 -12.914 -11.374 1.00 43.34 N ATOM 0 H LYS A 62 7.521 -9.915 -9.571 1.00 75.10 H new ATOM 0 HA LYS A 62 6.075 -8.626 -11.599 1.00 2.32 H new ATOM 0 HB2 LYS A 62 5.862 -11.016 -10.956 1.00 33.00 H new ATOM 0 HB3 LYS A 62 5.174 -10.550 -9.413 1.00 33.00 H new ATOM 0 HG2 LYS A 62 3.252 -9.488 -10.616 1.00 51.33 H new ATOM 0 HG3 LYS A 62 3.932 -10.023 -12.140 1.00 51.33 H new ATOM 0 HD2 LYS A 62 3.781 -12.391 -11.380 1.00 51.54 H new ATOM 0 HD3 LYS A 62 3.108 -11.859 -9.851 1.00 51.54 H new ATOM 0 HE2 LYS A 62 1.186 -10.829 -11.054 1.00 43.32 H new ATOM 0 HE3 LYS A 62 1.859 -11.358 -12.583 1.00 43.32 H new ATOM 0 HZ1 LYS A 62 0.158 -12.863 -11.807 1.00 43.34 H new ATOM 0 HZ2 LYS A 62 1.660 -13.655 -11.845 1.00 43.34 H new ATOM 0 HZ3 LYS A 62 1.008 -13.142 -10.364 1.00 43.34 H new ATOM 996 N PHE A 63 5.231 -7.801 -8.521 1.00 52.44 N ATOM 997 CA PHE A 63 4.478 -6.843 -7.728 1.00 21.01 C ATOM 998 C PHE A 63 5.043 -5.439 -7.874 1.00 54.21 C ATOM 999 O PHE A 63 4.296 -4.463 -7.867 1.00 21.44 O ATOM 1000 CB PHE A 63 4.428 -7.270 -6.261 1.00 3.32 C ATOM 1001 CG PHE A 63 3.639 -8.532 -6.049 1.00 73.33 C ATOM 1002 CD1 PHE A 63 2.261 -8.486 -5.911 1.00 12.32 C ATOM 1003 CD2 PHE A 63 4.271 -9.763 -6.005 1.00 30.41 C ATOM 1004 CE1 PHE A 63 1.529 -9.644 -5.735 1.00 3.25 C ATOM 1005 CE2 PHE A 63 3.545 -10.924 -5.825 1.00 61.41 C ATOM 1006 CZ PHE A 63 2.172 -10.864 -5.691 1.00 33.23 C ATOM 0 H PHE A 63 5.820 -8.430 -7.976 1.00 52.44 H new ATOM 0 HA PHE A 63 3.456 -6.825 -8.107 1.00 21.01 H new ATOM 0 HB2 PHE A 63 5.444 -7.416 -5.895 1.00 3.32 H new ATOM 0 HB3 PHE A 63 3.988 -6.468 -5.668 1.00 3.32 H new ATOM 0 HD1 PHE A 63 1.753 -7.533 -5.941 1.00 12.32 H new ATOM 0 HD2 PHE A 63 5.344 -9.816 -6.113 1.00 30.41 H new ATOM 0 HE1 PHE A 63 0.455 -9.595 -5.632 1.00 3.25 H new ATOM 0 HE2 PHE A 63 4.051 -11.878 -5.789 1.00 61.41 H new ATOM 0 HZ PHE A 63 1.602 -11.771 -5.552 1.00 33.23 H new ATOM 1016 N GLU A 64 6.357 -5.338 -8.018 1.00 51.41 N ATOM 1017 CA GLU A 64 6.992 -4.046 -8.221 1.00 31.44 C ATOM 1018 C GLU A 64 6.630 -3.516 -9.600 1.00 31.44 C ATOM 1019 O GLU A 64 6.202 -2.378 -9.742 1.00 31.24 O ATOM 1020 CB GLU A 64 8.504 -4.149 -8.051 1.00 64.13 C ATOM 1021 CG GLU A 64 8.915 -4.663 -6.684 1.00 22.45 C ATOM 1022 CD GLU A 64 10.386 -4.498 -6.415 1.00 10.32 C ATOM 1023 OE1 GLU A 64 11.174 -5.361 -6.842 1.00 20.51 O ATOM 1024 OE2 GLU A 64 10.762 -3.509 -5.750 1.00 1.11 O ATOM 0 H GLU A 64 6.999 -6.130 -7.998 1.00 51.41 H new ATOM 0 HA GLU A 64 6.628 -3.347 -7.468 1.00 31.44 H new ATOM 0 HB2 GLU A 64 8.906 -4.812 -8.818 1.00 64.13 H new ATOM 0 HB3 GLU A 64 8.950 -3.167 -8.213 1.00 64.13 H new ATOM 0 HG2 GLU A 64 8.349 -4.134 -5.917 1.00 22.45 H new ATOM 0 HG3 GLU A 64 8.652 -5.718 -6.604 1.00 22.45 H new ATOM 1031 N ASP A 65 6.882 -4.336 -10.618 1.00 65.43 N ATOM 1032 CA ASP A 65 6.416 -4.071 -11.993 1.00 50.04 C ATOM 1033 C ASP A 65 5.003 -3.470 -12.002 1.00 12.34 C ATOM 1034 O ASP A 65 4.768 -2.417 -12.602 1.00 64.54 O ATOM 1035 CB ASP A 65 6.431 -5.368 -12.810 1.00 12.05 C ATOM 1036 CG ASP A 65 5.882 -5.195 -14.212 1.00 54.43 C ATOM 1037 OD1 ASP A 65 4.653 -5.281 -14.389 1.00 1.33 O ATOM 1038 OD2 ASP A 65 6.679 -4.993 -15.146 1.00 2.21 O ATOM 0 H ASP A 65 7.412 -5.202 -10.522 1.00 65.43 H new ATOM 0 HA ASP A 65 7.095 -3.346 -12.442 1.00 50.04 H new ATOM 0 HB2 ASP A 65 7.454 -5.740 -12.870 1.00 12.05 H new ATOM 0 HB3 ASP A 65 5.846 -6.126 -12.288 1.00 12.05 H new ATOM 1043 N MET A 66 4.070 -4.137 -11.331 1.00 41.44 N ATOM 1044 CA MET A 66 2.693 -3.648 -11.248 1.00 65.33 C ATOM 1045 C MET A 66 2.613 -2.339 -10.464 1.00 71.03 C ATOM 1046 O MET A 66 1.814 -1.461 -10.788 1.00 15.02 O ATOM 1047 CB MET A 66 1.769 -4.700 -10.624 1.00 24.32 C ATOM 1048 CG MET A 66 1.600 -5.951 -11.474 1.00 21.41 C ATOM 1049 SD MET A 66 0.383 -7.104 -10.799 1.00 14.33 S ATOM 1050 CE MET A 66 1.129 -7.518 -9.225 1.00 52.40 C ATOM 0 H MET A 66 4.238 -5.014 -10.838 1.00 41.44 H new ATOM 0 HA MET A 66 2.356 -3.455 -12.266 1.00 65.33 H new ATOM 0 HB2 MET A 66 2.165 -4.985 -9.649 1.00 24.32 H new ATOM 0 HB3 MET A 66 0.790 -4.254 -10.452 1.00 24.32 H new ATOM 0 HG2 MET A 66 1.299 -5.662 -12.481 1.00 21.41 H new ATOM 0 HG3 MET A 66 2.562 -6.457 -11.562 1.00 21.41 H new ATOM 0 HE1 MET A 66 0.546 -8.302 -8.741 1.00 52.40 H new ATOM 0 HE2 MET A 66 2.148 -7.871 -9.387 1.00 52.40 H new ATOM 0 HE3 MET A 66 1.148 -6.634 -8.588 1.00 52.40 H new ATOM 1060 N ALA A 67 3.457 -2.204 -9.449 1.00 32.02 N ATOM 1061 CA ALA A 67 3.493 -0.997 -8.626 1.00 31.32 C ATOM 1062 C ALA A 67 3.961 0.214 -9.436 1.00 52.12 C ATOM 1063 O ALA A 67 3.704 1.361 -9.061 1.00 53.31 O ATOM 1064 CB ALA A 67 4.387 -1.202 -7.412 1.00 52.35 C ATOM 0 H ALA A 67 4.130 -2.919 -9.173 1.00 32.02 H new ATOM 0 HA ALA A 67 2.478 -0.799 -8.282 1.00 31.32 H new ATOM 0 HB1 ALA A 67 4.400 -0.292 -6.812 1.00 52.35 H new ATOM 0 HB2 ALA A 67 4.002 -2.027 -6.812 1.00 52.35 H new ATOM 0 HB3 ALA A 67 5.400 -1.435 -7.741 1.00 52.35 H new ATOM 1070 N LYS A 68 4.644 -0.039 -10.546 1.00 50.04 N ATOM 1071 CA LYS A 68 5.096 1.035 -11.419 1.00 44.51 C ATOM 1072 C LYS A 68 3.921 1.626 -12.183 1.00 62.13 C ATOM 1073 O LYS A 68 3.977 2.754 -12.655 1.00 75.50 O ATOM 1074 CB LYS A 68 6.172 0.546 -12.384 1.00 72.31 C ATOM 1075 CG LYS A 68 7.453 0.121 -11.697 1.00 32.41 C ATOM 1076 CD LYS A 68 8.526 -0.243 -12.702 1.00 22.43 C ATOM 1077 CE LYS A 68 9.815 -0.661 -12.013 1.00 43.45 C ATOM 1078 NZ LYS A 68 9.619 -1.846 -11.143 1.00 44.31 N ATOM 0 H LYS A 68 4.896 -0.976 -10.861 1.00 50.04 H new ATOM 0 HA LYS A 68 5.536 1.814 -10.796 1.00 44.51 H new ATOM 0 HB2 LYS A 68 5.780 -0.295 -12.957 1.00 72.31 H new ATOM 0 HB3 LYS A 68 6.397 1.340 -13.097 1.00 72.31 H new ATOM 0 HG2 LYS A 68 7.810 0.929 -11.058 1.00 32.41 H new ATOM 0 HG3 LYS A 68 7.254 -0.733 -11.050 1.00 32.41 H new ATOM 0 HD2 LYS A 68 8.171 -1.055 -13.337 1.00 22.43 H new ATOM 0 HD3 LYS A 68 8.720 0.609 -13.354 1.00 22.43 H new ATOM 0 HE2 LYS A 68 10.572 -0.884 -12.765 1.00 43.45 H new ATOM 0 HE3 LYS A 68 10.193 0.169 -11.416 1.00 43.45 H new ATOM 0 HZ1 LYS A 68 10.545 -2.232 -10.868 1.00 44.31 H new ATOM 0 HZ2 LYS A 68 9.093 -1.567 -10.290 1.00 44.31 H new ATOM 0 HZ3 LYS A 68 9.082 -2.571 -11.660 1.00 44.31 H new ATOM 1092 N ALA A 69 2.857 0.856 -12.298 1.00 72.01 N ATOM 1093 CA ALA A 69 1.641 1.334 -12.924 1.00 24.40 C ATOM 1094 C ALA A 69 0.720 1.901 -11.857 1.00 45.32 C ATOM 1095 O ALA A 69 -0.218 2.642 -12.145 1.00 42.32 O ATOM 1096 CB ALA A 69 0.952 0.209 -13.680 1.00 42.21 C ATOM 0 H ALA A 69 2.811 -0.107 -11.965 1.00 72.01 H new ATOM 0 HA ALA A 69 1.888 2.117 -13.640 1.00 24.40 H new ATOM 0 HB1 ALA A 69 0.041 0.587 -14.143 1.00 42.21 H new ATOM 0 HB2 ALA A 69 1.620 -0.173 -14.452 1.00 42.21 H new ATOM 0 HB3 ALA A 69 0.701 -0.594 -12.987 1.00 42.21 H new ATOM 1102 N ASP A 70 1.019 1.553 -10.613 1.00 51.24 N ATOM 1103 CA ASP A 70 0.231 1.987 -9.465 1.00 40.44 C ATOM 1104 C ASP A 70 0.612 3.406 -9.056 1.00 22.43 C ATOM 1105 O ASP A 70 -0.172 4.113 -8.446 1.00 70.34 O ATOM 1106 CB ASP A 70 0.446 1.027 -8.288 1.00 5.45 C ATOM 1107 CG ASP A 70 -0.570 1.209 -7.178 1.00 3.33 C ATOM 1108 OD1 ASP A 70 -0.377 2.088 -6.319 1.00 61.14 O ATOM 1109 OD2 ASP A 70 -1.572 0.454 -7.162 1.00 51.41 O ATOM 0 H ASP A 70 1.814 0.962 -10.370 1.00 51.24 H new ATOM 0 HA ASP A 70 -0.822 1.979 -9.746 1.00 40.44 H new ATOM 0 HB2 ASP A 70 0.398 0.000 -8.651 1.00 5.45 H new ATOM 0 HB3 ASP A 70 1.447 1.176 -7.884 1.00 5.45 H new ATOM 1114 N LYS A 71 1.824 3.828 -9.427 1.00 71.22 N ATOM 1115 CA LYS A 71 2.308 5.173 -9.083 1.00 50.42 C ATOM 1116 C LYS A 71 1.468 6.259 -9.764 1.00 44.12 C ATOM 1117 O LYS A 71 1.560 7.437 -9.419 1.00 34.31 O ATOM 1118 CB LYS A 71 3.793 5.339 -9.449 1.00 51.10 C ATOM 1119 CG LYS A 71 4.082 5.280 -10.941 1.00 64.22 C ATOM 1120 CD LYS A 71 5.572 5.413 -11.227 1.00 32.11 C ATOM 1121 CE LYS A 71 5.866 5.330 -12.722 1.00 1.50 C ATOM 1122 NZ LYS A 71 5.324 6.496 -13.469 1.00 2.44 N ATOM 0 H LYS A 71 2.485 3.265 -9.961 1.00 71.22 H new ATOM 0 HA LYS A 71 2.204 5.289 -8.004 1.00 50.42 H new ATOM 0 HB2 LYS A 71 4.146 6.294 -9.060 1.00 51.10 H new ATOM 0 HB3 LYS A 71 4.367 4.559 -8.949 1.00 51.10 H new ATOM 0 HG2 LYS A 71 3.715 4.337 -11.347 1.00 64.22 H new ATOM 0 HG3 LYS A 71 3.540 6.078 -11.449 1.00 64.22 H new ATOM 0 HD2 LYS A 71 5.935 6.364 -10.836 1.00 32.11 H new ATOM 0 HD3 LYS A 71 6.115 4.626 -10.704 1.00 32.11 H new ATOM 0 HE2 LYS A 71 6.944 5.272 -12.875 1.00 1.50 H new ATOM 0 HE3 LYS A 71 5.437 4.412 -13.124 1.00 1.50 H new ATOM 0 HZ1 LYS A 71 5.318 6.284 -14.487 1.00 2.44 H new ATOM 0 HZ2 LYS A 71 4.354 6.692 -13.150 1.00 2.44 H new ATOM 0 HZ3 LYS A 71 5.921 7.329 -13.293 1.00 2.44 H new ATOM 1136 N ALA A 72 0.629 5.839 -10.708 1.00 52.42 N ATOM 1137 CA ALA A 72 -0.249 6.736 -11.456 1.00 52.03 C ATOM 1138 C ALA A 72 -1.270 7.440 -10.549 1.00 54.12 C ATOM 1139 O ALA A 72 -1.965 8.356 -10.985 1.00 22.34 O ATOM 1140 CB ALA A 72 -0.954 5.975 -12.566 1.00 70.22 C ATOM 0 H ALA A 72 0.539 4.859 -10.977 1.00 52.42 H new ATOM 0 HA ALA A 72 0.376 7.513 -11.896 1.00 52.03 H new ATOM 0 HB1 ALA A 72 -1.605 6.654 -13.116 1.00 70.22 H new ATOM 0 HB2 ALA A 72 -0.213 5.553 -13.245 1.00 70.22 H new ATOM 0 HB3 ALA A 72 -1.550 5.171 -12.134 1.00 70.22 H new ATOM 1146 N ARG A 73 -1.350 7.015 -9.294 1.00 52.31 N ATOM 1147 CA ARG A 73 -2.276 7.622 -8.342 1.00 74.42 C ATOM 1148 C ARG A 73 -1.525 8.627 -7.487 1.00 42.02 C ATOM 1149 O ARG A 73 -2.111 9.525 -6.894 1.00 44.32 O ATOM 1150 CB ARG A 73 -2.913 6.571 -7.431 1.00 43.22 C ATOM 1151 CG ARG A 73 -1.903 5.727 -6.676 1.00 31.23 C ATOM 1152 CD ARG A 73 -2.490 5.140 -5.411 1.00 60.14 C ATOM 1153 NE ARG A 73 -3.801 4.548 -5.627 1.00 12.12 N ATOM 1154 CZ ARG A 73 -4.050 3.240 -5.598 1.00 1.44 C ATOM 1155 NH1 ARG A 73 -3.052 2.372 -5.498 1.00 51.12 N ATOM 1156 NH2 ARG A 73 -5.298 2.800 -5.704 1.00 55.12 N ATOM 0 H ARG A 73 -0.787 6.255 -8.911 1.00 52.31 H new ATOM 0 HA ARG A 73 -3.069 8.113 -8.906 1.00 74.42 H new ATOM 0 HB2 ARG A 73 -3.564 7.071 -6.714 1.00 43.22 H new ATOM 0 HB3 ARG A 73 -3.544 5.916 -8.032 1.00 43.22 H new ATOM 0 HG2 ARG A 73 -1.550 4.922 -7.320 1.00 31.23 H new ATOM 0 HG3 ARG A 73 -1.036 6.338 -6.424 1.00 31.23 H new ATOM 0 HD2 ARG A 73 -1.813 4.382 -5.018 1.00 60.14 H new ATOM 0 HD3 ARG A 73 -2.568 5.921 -4.654 1.00 60.14 H new ATOM 0 HE ARG A 73 -4.582 5.177 -5.813 1.00 12.12 H new ATOM 0 HH11 ARG A 73 -2.090 2.705 -5.443 1.00 51.12 H new ATOM 0 HH12 ARG A 73 -3.247 1.371 -5.476 1.00 51.12 H new ATOM 0 HH21 ARG A 73 -6.066 3.464 -5.808 1.00 55.12 H new ATOM 0 HH22 ARG A 73 -5.489 1.798 -5.682 1.00 55.12 H new ATOM 1170 N TYR A 74 -0.218 8.459 -7.438 1.00 62.31 N ATOM 1171 CA TYR A 74 0.637 9.293 -6.628 1.00 65.25 C ATOM 1172 C TYR A 74 1.137 10.488 -7.430 1.00 2.34 C ATOM 1173 O TYR A 74 1.096 11.625 -6.958 1.00 14.41 O ATOM 1174 CB TYR A 74 1.823 8.464 -6.110 1.00 14.42 C ATOM 1175 CG TYR A 74 2.847 9.252 -5.322 1.00 75.25 C ATOM 1176 CD1 TYR A 74 2.674 9.493 -3.968 1.00 51.12 C ATOM 1177 CD2 TYR A 74 3.996 9.746 -5.934 1.00 64.34 C ATOM 1178 CE1 TYR A 74 3.612 10.202 -3.244 1.00 4.41 C ATOM 1179 CE2 TYR A 74 4.936 10.458 -5.218 1.00 3.24 C ATOM 1180 CZ TYR A 74 4.740 10.682 -3.874 1.00 61.22 C ATOM 1181 OH TYR A 74 5.677 11.386 -3.156 1.00 30.03 O ATOM 0 H TYR A 74 0.278 7.738 -7.961 1.00 62.31 H new ATOM 0 HA TYR A 74 0.064 9.669 -5.780 1.00 65.25 H new ATOM 0 HB2 TYR A 74 1.440 7.660 -5.481 1.00 14.42 H new ATOM 0 HB3 TYR A 74 2.320 7.995 -6.959 1.00 14.42 H new ATOM 0 HD1 TYR A 74 1.791 9.120 -3.471 1.00 51.12 H new ATOM 0 HD2 TYR A 74 4.154 9.569 -6.988 1.00 64.34 H new ATOM 0 HE1 TYR A 74 3.462 10.380 -2.189 1.00 4.41 H new ATOM 0 HE2 TYR A 74 5.820 10.837 -5.709 1.00 3.24 H new ATOM 0 HH TYR A 74 6.411 11.652 -3.748 1.00 30.03 H new ATOM 1191 N GLU A 75 1.604 10.215 -8.646 1.00 1.42 N ATOM 1192 CA GLU A 75 2.139 11.249 -9.526 1.00 41.45 C ATOM 1193 C GLU A 75 1.141 12.385 -9.711 1.00 72.13 C ATOM 1194 O GLU A 75 1.433 13.532 -9.370 1.00 24.12 O ATOM 1195 CB GLU A 75 2.534 10.643 -10.866 1.00 22.40 C ATOM 1196 CG GLU A 75 3.556 9.530 -10.734 1.00 61.10 C ATOM 1197 CD GLU A 75 3.964 8.945 -12.059 1.00 30.11 C ATOM 1198 OE1 GLU A 75 3.310 7.992 -12.520 1.00 31.14 O ATOM 1199 OE2 GLU A 75 4.961 9.423 -12.640 1.00 21.14 O ATOM 0 H GLU A 75 1.622 9.277 -9.046 1.00 1.42 H new ATOM 0 HA GLU A 75 3.030 11.671 -9.060 1.00 41.45 H new ATOM 0 HB2 GLU A 75 1.643 10.254 -11.360 1.00 22.40 H new ATOM 0 HB3 GLU A 75 2.938 11.426 -11.508 1.00 22.40 H new ATOM 0 HG2 GLU A 75 4.440 9.915 -10.225 1.00 61.10 H new ATOM 0 HG3 GLU A 75 3.145 8.740 -10.105 1.00 61.10 H new ATOM 1206 N ARG A 76 -0.028 12.067 -10.281 1.00 14.30 N ATOM 1207 CA ARG A 76 -1.133 13.032 -10.439 1.00 61.10 C ATOM 1208 C ARG A 76 -1.376 13.899 -9.194 1.00 4.20 C ATOM 1209 O ARG A 76 -1.793 15.050 -9.313 1.00 53.03 O ATOM 1210 CB ARG A 76 -2.426 12.300 -10.807 1.00 20.43 C ATOM 1211 CG ARG A 76 -2.903 11.310 -9.753 1.00 11.23 C ATOM 1212 CD ARG A 76 -4.227 10.683 -10.145 1.00 61.23 C ATOM 1213 NE ARG A 76 -4.138 9.967 -11.417 1.00 14.42 N ATOM 1214 CZ ARG A 76 -4.921 10.205 -12.470 1.00 11.23 C ATOM 1215 NH1 ARG A 76 -5.870 11.131 -12.401 1.00 32.31 N ATOM 1216 NH2 ARG A 76 -4.762 9.512 -13.589 1.00 51.43 N ATOM 0 H ARG A 76 -0.238 11.138 -10.646 1.00 14.30 H new ATOM 0 HA ARG A 76 -0.832 13.705 -11.242 1.00 61.10 H new ATOM 0 HB2 ARG A 76 -3.211 13.036 -10.980 1.00 20.43 H new ATOM 0 HB3 ARG A 76 -2.275 11.769 -11.747 1.00 20.43 H new ATOM 0 HG2 ARG A 76 -2.154 10.529 -9.619 1.00 11.23 H new ATOM 0 HG3 ARG A 76 -3.009 11.819 -8.795 1.00 11.23 H new ATOM 0 HD2 ARG A 76 -4.548 9.995 -9.363 1.00 61.23 H new ATOM 0 HD3 ARG A 76 -4.988 11.460 -10.218 1.00 61.23 H new ATOM 0 HE ARG A 76 -3.430 9.238 -11.505 1.00 14.42 H new ATOM 0 HH11 ARG A 76 -6.002 11.663 -11.541 1.00 32.31 H new ATOM 0 HH12 ARG A 76 -6.467 11.310 -13.208 1.00 32.31 H new ATOM 0 HH21 ARG A 76 -4.039 8.795 -13.646 1.00 51.43 H new ATOM 0 HH22 ARG A 76 -5.362 9.696 -14.393 1.00 51.43 H new ATOM 1230 N GLU A 77 -1.105 13.360 -8.020 1.00 12.13 N ATOM 1231 CA GLU A 77 -1.344 14.083 -6.785 1.00 74.03 C ATOM 1232 C GLU A 77 -0.202 15.036 -6.482 1.00 10.14 C ATOM 1233 O GLU A 77 -0.418 16.152 -6.019 1.00 23.34 O ATOM 1234 CB GLU A 77 -1.549 13.114 -5.631 1.00 22.24 C ATOM 1235 CG GLU A 77 -2.863 12.369 -5.698 1.00 71.40 C ATOM 1236 CD GLU A 77 -4.047 13.296 -5.570 1.00 31.31 C ATOM 1237 OE1 GLU A 77 -4.352 13.712 -4.434 1.00 12.21 O ATOM 1238 OE2 GLU A 77 -4.675 13.619 -6.599 1.00 35.15 O ATOM 0 H GLU A 77 -0.719 12.424 -7.896 1.00 12.13 H new ATOM 0 HA GLU A 77 -2.252 14.673 -6.910 1.00 74.03 H new ATOM 0 HB2 GLU A 77 -0.731 12.393 -5.622 1.00 22.24 H new ATOM 0 HB3 GLU A 77 -1.499 13.664 -4.691 1.00 22.24 H new ATOM 0 HG2 GLU A 77 -2.926 11.829 -6.643 1.00 71.40 H new ATOM 0 HG3 GLU A 77 -2.898 11.624 -4.903 1.00 71.40 H new ATOM 1245 N MET A 78 1.006 14.602 -6.767 1.00 23.03 N ATOM 1246 CA MET A 78 2.182 15.414 -6.521 1.00 52.23 C ATOM 1247 C MET A 78 2.275 16.550 -7.539 1.00 51.53 C ATOM 1248 O MET A 78 2.662 17.662 -7.208 1.00 43.32 O ATOM 1249 CB MET A 78 3.445 14.551 -6.578 1.00 52.14 C ATOM 1250 CG MET A 78 4.745 15.282 -6.225 1.00 4.43 C ATOM 1251 SD MET A 78 4.873 15.724 -4.469 1.00 64.02 S ATOM 1252 CE MET A 78 4.100 17.345 -4.431 1.00 34.20 C ATOM 0 H MET A 78 1.202 13.686 -7.172 1.00 23.03 H new ATOM 0 HA MET A 78 2.096 15.848 -5.525 1.00 52.23 H new ATOM 0 HB2 MET A 78 3.323 13.709 -5.897 1.00 52.14 H new ATOM 0 HB3 MET A 78 3.539 14.137 -7.582 1.00 52.14 H new ATOM 0 HG2 MET A 78 5.592 14.652 -6.496 1.00 4.43 H new ATOM 0 HG3 MET A 78 4.818 16.188 -6.826 1.00 4.43 H new ATOM 0 HE1 MET A 78 4.533 17.936 -3.624 1.00 34.20 H new ATOM 0 HE2 MET A 78 4.268 17.851 -5.382 1.00 34.20 H new ATOM 0 HE3 MET A 78 3.029 17.233 -4.264 1.00 34.20 H new ATOM 1262 N LYS A 79 1.902 16.262 -8.776 1.00 12.04 N ATOM 1263 CA LYS A 79 1.972 17.260 -9.841 1.00 15.33 C ATOM 1264 C LYS A 79 0.860 18.314 -9.727 1.00 2.22 C ATOM 1265 O LYS A 79 0.950 19.379 -10.330 1.00 61.42 O ATOM 1266 CB LYS A 79 1.974 16.590 -11.240 1.00 13.41 C ATOM 1267 CG LYS A 79 0.694 15.832 -11.612 1.00 3.43 C ATOM 1268 CD LYS A 79 -0.373 16.759 -12.193 1.00 42.31 C ATOM 1269 CE LYS A 79 -1.640 15.999 -12.561 1.00 53.55 C ATOM 1270 NZ LYS A 79 -1.396 14.976 -13.611 1.00 43.13 N ATOM 0 H LYS A 79 1.549 15.351 -9.070 1.00 12.04 H new ATOM 0 HA LYS A 79 2.918 17.787 -9.720 1.00 15.33 H new ATOM 0 HB2 LYS A 79 2.151 17.359 -11.992 1.00 13.41 H new ATOM 0 HB3 LYS A 79 2.813 15.896 -11.290 1.00 13.41 H new ATOM 0 HG2 LYS A 79 0.932 15.054 -12.337 1.00 3.43 H new ATOM 0 HG3 LYS A 79 0.298 15.333 -10.727 1.00 3.43 H new ATOM 0 HD2 LYS A 79 -0.613 17.537 -11.468 1.00 42.31 H new ATOM 0 HD3 LYS A 79 0.022 17.258 -13.078 1.00 42.31 H new ATOM 0 HE2 LYS A 79 -2.043 15.515 -11.671 1.00 53.55 H new ATOM 0 HE3 LYS A 79 -2.395 16.703 -12.910 1.00 53.55 H new ATOM 0 HZ1 LYS A 79 -2.066 15.115 -14.394 1.00 43.13 H new ATOM 0 HZ2 LYS A 79 -0.423 15.069 -13.967 1.00 43.13 H new ATOM 0 HZ3 LYS A 79 -1.527 14.026 -13.208 1.00 43.13 H new ATOM 1284 N THR A 80 -0.177 18.022 -8.950 1.00 44.11 N ATOM 1285 CA THR A 80 -1.290 18.954 -8.812 1.00 11.23 C ATOM 1286 C THR A 80 -1.213 19.740 -7.491 1.00 35.33 C ATOM 1287 O THR A 80 -1.670 20.882 -7.409 1.00 11.12 O ATOM 1288 CB THR A 80 -2.665 18.230 -8.928 1.00 71.15 C ATOM 1289 OG1 THR A 80 -3.709 19.185 -9.162 1.00 62.11 O ATOM 1290 CG2 THR A 80 -2.986 17.438 -7.666 1.00 70.42 C ATOM 0 H THR A 80 -0.271 17.160 -8.413 1.00 44.11 H new ATOM 0 HA THR A 80 -1.207 19.663 -9.636 1.00 11.23 H new ATOM 0 HB THR A 80 -2.601 17.537 -9.767 1.00 71.15 H new ATOM 0 HG1 THR A 80 -4.568 18.719 -9.235 1.00 62.11 H new ATOM 0 HG21 THR A 80 -3.952 16.946 -7.781 1.00 70.42 H new ATOM 0 HG22 THR A 80 -2.213 16.687 -7.501 1.00 70.42 H new ATOM 0 HG23 THR A 80 -3.023 18.114 -6.812 1.00 70.42 H new ATOM 1298 N TYR A 81 -0.622 19.135 -6.470 1.00 51.11 N ATOM 1299 CA TYR A 81 -0.510 19.779 -5.173 1.00 35.32 C ATOM 1300 C TYR A 81 0.728 20.655 -5.109 1.00 62.35 C ATOM 1301 O TYR A 81 1.829 20.207 -5.421 1.00 22.25 O ATOM 1302 CB TYR A 81 -0.474 18.729 -4.051 1.00 10.11 C ATOM 1303 CG TYR A 81 -0.220 19.308 -2.672 1.00 42.50 C ATOM 1304 CD1 TYR A 81 -1.227 19.960 -1.974 1.00 72.13 C ATOM 1305 CD2 TYR A 81 1.029 19.201 -2.071 1.00 42.42 C ATOM 1306 CE1 TYR A 81 -0.997 20.489 -0.718 1.00 5.30 C ATOM 1307 CE2 TYR A 81 1.266 19.728 -0.816 1.00 10.40 C ATOM 1308 CZ TYR A 81 0.250 20.370 -0.144 1.00 44.11 C ATOM 1309 OH TYR A 81 0.481 20.894 1.111 1.00 2.23 O ATOM 0 H TYR A 81 -0.214 18.201 -6.516 1.00 51.11 H new ATOM 0 HA TYR A 81 -1.387 20.411 -5.034 1.00 35.32 H new ATOM 0 HB2 TYR A 81 -1.423 18.192 -4.039 1.00 10.11 H new ATOM 0 HB3 TYR A 81 0.303 17.998 -4.276 1.00 10.11 H new ATOM 0 HD1 TYR A 81 -2.206 20.056 -2.420 1.00 72.13 H new ATOM 0 HD2 TYR A 81 1.828 18.697 -2.594 1.00 42.42 H new ATOM 0 HE1 TYR A 81 -1.792 20.994 -0.189 1.00 5.30 H new ATOM 0 HE2 TYR A 81 2.243 19.637 -0.365 1.00 10.40 H new ATOM 0 HH TYR A 81 1.411 20.724 1.371 1.00 2.23 H new ATOM 1319 N ILE A 82 0.541 21.900 -4.715 1.00 20.24 N ATOM 1320 CA ILE A 82 1.651 22.820 -4.558 1.00 24.22 C ATOM 1321 C ILE A 82 2.335 22.563 -3.220 1.00 42.11 C ATOM 1322 O ILE A 82 1.741 22.776 -2.160 1.00 4.34 O ATOM 1323 CB ILE A 82 1.185 24.296 -4.631 1.00 61.11 C ATOM 1324 CG1 ILE A 82 0.489 24.572 -5.971 1.00 2.21 C ATOM 1325 CG2 ILE A 82 2.359 25.248 -4.427 1.00 60.34 C ATOM 1326 CD1 ILE A 82 1.358 24.299 -7.184 1.00 75.01 C ATOM 0 H ILE A 82 -0.372 22.299 -4.497 1.00 20.24 H new ATOM 0 HA ILE A 82 2.351 22.651 -5.376 1.00 24.22 H new ATOM 0 HB ILE A 82 0.469 24.468 -3.828 1.00 61.11 H new ATOM 0 HG12 ILE A 82 -0.410 23.959 -6.035 1.00 2.21 H new ATOM 0 HG13 ILE A 82 0.167 25.613 -5.994 1.00 2.21 H new ATOM 0 HG21 ILE A 82 2.006 26.278 -4.483 1.00 60.34 H new ATOM 0 HG22 ILE A 82 2.806 25.070 -3.449 1.00 60.34 H new ATOM 0 HG23 ILE A 82 3.105 25.078 -5.203 1.00 60.34 H new ATOM 0 HD11 ILE A 82 0.795 24.518 -8.091 1.00 75.01 H new ATOM 0 HD12 ILE A 82 2.245 24.931 -7.146 1.00 75.01 H new ATOM 0 HD13 ILE A 82 1.659 23.251 -7.188 1.00 75.01 H new ATOM 1338 N PRO A 83 3.578 22.083 -3.250 1.00 12.05 N ATOM 1339 CA PRO A 83 4.312 21.755 -2.044 1.00 24.44 C ATOM 1340 C PRO A 83 4.949 22.979 -1.389 1.00 63.35 C ATOM 1341 O PRO A 83 5.703 23.719 -2.028 1.00 41.22 O ATOM 1342 CB PRO A 83 5.384 20.791 -2.544 1.00 20.35 C ATOM 1343 CG PRO A 83 5.643 21.202 -3.955 1.00 34.43 C ATOM 1344 CD PRO A 83 4.371 21.829 -4.469 1.00 71.11 C ATOM 0 HA PRO A 83 3.665 21.337 -1.273 1.00 24.44 H new ATOM 0 HB2 PRO A 83 6.289 20.859 -1.940 1.00 20.35 H new ATOM 0 HB3 PRO A 83 5.042 19.757 -2.490 1.00 20.35 H new ATOM 0 HG2 PRO A 83 6.470 21.910 -4.005 1.00 34.43 H new ATOM 0 HG3 PRO A 83 5.922 20.341 -4.563 1.00 34.43 H new ATOM 0 HD2 PRO A 83 4.573 22.752 -5.013 1.00 71.11 H new ATOM 0 HD3 PRO A 83 3.847 21.163 -5.154 1.00 71.11 H new