USER MOD reduce.3.24.130724 H: found=0, std=0, add=625, rem=0, adj=28 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 40 ASN : amide:sc= 0.388 K(o=0.39,f=-2.3!) USER MOD Set 1.2: A 42 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 19 TYR OH : rot 180:sc= 1.02 USER MOD Set 2.2: A 49 SER OG : rot -41:sc= 1.24 USER MOD Single : A 10 LYS NZ :NH3+ -160:sc= -0.0617 (180deg=-0.472) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 137:sc= 0.139 (180deg=-1.07) USER MOD Single : A 16 MET CE :methyl 156:sc= -0.813 (180deg=-1.99!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 170:sc= 0 USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-0.97,f=0) USER MOD Single : A 25 THR OG1 : rot 102:sc= 1.23 USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 31 LYS NZ :NH3+ -160:sc= -0.108 (180deg=-0.522) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -178:sc= 1.03 (180deg=0.973) 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 45 SER OG : rot 180:sc= 0.0821 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -162:sc= 1.27 (180deg=1.06) USER MOD Single : A 53 LYS NZ :NH3+ -170:sc= -0.0192 (180deg=-0.144) USER MOD Single : A 54 THR OG1 : rot -87:sc= 0.38 USER MOD Single : A 55 MET CE :methyl 176:sc= -2.05! (180deg=-2.13!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -167:sc= -0.0115 (180deg=-0.202) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 168:sc= -0.0188 (180deg=-0.214) USER MOD Single : A 66 MET CE :methyl 174:sc= -1.01 (180deg=-1.1) USER MOD Single : A 68 LYS NZ :NH3+ -165:sc= -0.0228 (180deg=-0.295) USER MOD Single : A 71 LYS NZ :NH3+ 175:sc= 0.142 (180deg=-0.0169) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 78 MET CE :methyl -146:sc= -0.465 (180deg=-2.46) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 THR OG1 : rot 75:sc= 1.25 USER MOD Single : A 81 TYR OH : rot 0:sc= 0.581 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 2.720 18.747 5.497 1.00 73.44 N ATOM 105 CA PRO A 9 1.991 19.175 4.307 1.00 30.41 C ATOM 106 C PRO A 9 0.957 18.145 3.877 1.00 24.34 C ATOM 107 O PRO A 9 1.026 16.980 4.269 1.00 23.24 O ATOM 108 CB PRO A 9 3.082 19.291 3.227 1.00 33.41 C ATOM 109 CG PRO A 9 4.376 19.273 3.964 1.00 12.31 C ATOM 110 CD PRO A 9 4.134 18.470 5.202 1.00 71.45 C ATOM 0 HA PRO A 9 1.444 20.101 4.482 1.00 30.41 H new ATOM 0 HB2 PRO A 9 3.022 18.465 2.519 1.00 33.41 H new ATOM 0 HB3 PRO A 9 2.970 20.211 2.653 1.00 33.41 H new ATOM 0 HG2 PRO A 9 5.164 18.827 3.358 1.00 12.31 H new ATOM 0 HG3 PRO A 9 4.698 20.284 4.212 1.00 12.31 H new ATOM 0 HD2 PRO A 9 4.312 17.407 5.037 1.00 71.45 H new ATOM 0 HD3 PRO A 9 4.786 18.779 6.019 1.00 71.45 H new ATOM 118 N LYS A 10 0.019 18.567 3.051 1.00 75.34 N ATOM 119 CA LYS A 10 -0.999 17.667 2.527 1.00 43.25 C ATOM 120 C LYS A 10 -0.474 16.978 1.279 1.00 2.43 C ATOM 121 O LYS A 10 -1.237 16.458 0.460 1.00 54.51 O ATOM 122 CB LYS A 10 -2.295 18.420 2.215 1.00 73.41 C ATOM 123 CG LYS A 10 -3.127 18.788 3.438 1.00 21.20 C ATOM 124 CD LYS A 10 -2.448 19.828 4.311 1.00 11.21 C ATOM 125 CE LYS A 10 -3.350 20.254 5.454 1.00 52.14 C ATOM 126 NZ LYS A 10 -4.618 20.853 4.961 1.00 54.34 N ATOM 0 H LYS A 10 -0.062 19.530 2.725 1.00 75.34 H new ATOM 0 HA LYS A 10 -1.225 16.918 3.286 1.00 43.25 H new ATOM 0 HB2 LYS A 10 -2.048 19.333 1.673 1.00 73.41 H new ATOM 0 HB3 LYS A 10 -2.903 17.808 1.549 1.00 73.41 H new ATOM 0 HG2 LYS A 10 -4.096 19.167 3.114 1.00 21.20 H new ATOM 0 HG3 LYS A 10 -3.317 17.891 4.028 1.00 21.20 H new ATOM 0 HD2 LYS A 10 -1.518 19.422 4.709 1.00 11.21 H new ATOM 0 HD3 LYS A 10 -2.184 20.697 3.708 1.00 11.21 H new ATOM 0 HE2 LYS A 10 -3.575 19.391 6.081 1.00 52.14 H new ATOM 0 HE3 LYS A 10 -2.826 20.976 6.081 1.00 52.14 H new ATOM 0 HZ1 LYS A 10 -5.047 21.427 5.715 1.00 54.34 H new ATOM 0 HZ2 LYS A 10 -4.420 21.456 4.137 1.00 54.34 H new ATOM 0 HZ3 LYS A 10 -5.275 20.096 4.685 1.00 54.34 H new ATOM 140 N LYS A 11 0.840 16.997 1.149 1.00 23.32 N ATOM 141 CA LYS A 11 1.539 16.367 0.055 1.00 51.13 C ATOM 142 C LYS A 11 1.291 14.868 0.081 1.00 63.13 C ATOM 143 O LYS A 11 1.392 14.244 1.139 1.00 62.11 O ATOM 144 CB LYS A 11 3.043 16.652 0.191 1.00 20.33 C ATOM 145 CG LYS A 11 3.923 15.912 -0.802 1.00 50.15 C ATOM 146 CD LYS A 11 5.397 16.138 -0.507 1.00 43.41 C ATOM 147 CE LYS A 11 6.283 15.359 -1.465 1.00 24.12 C ATOM 148 NZ LYS A 11 7.722 15.500 -1.128 1.00 3.12 N ATOM 0 H LYS A 11 1.458 17.460 1.815 1.00 23.32 H new ATOM 0 HA LYS A 11 1.176 16.767 -0.892 1.00 51.13 H new ATOM 0 HB2 LYS A 11 3.208 17.723 0.074 1.00 20.33 H new ATOM 0 HB3 LYS A 11 3.359 16.390 1.201 1.00 20.33 H new ATOM 0 HG2 LYS A 11 3.701 14.845 -0.764 1.00 50.15 H new ATOM 0 HG3 LYS A 11 3.696 16.248 -1.814 1.00 50.15 H new ATOM 0 HD2 LYS A 11 5.625 17.201 -0.582 1.00 43.41 H new ATOM 0 HD3 LYS A 11 5.614 15.837 0.518 1.00 43.41 H new ATOM 0 HE2 LYS A 11 6.006 14.305 -1.440 1.00 24.12 H new ATOM 0 HE3 LYS A 11 6.113 15.709 -2.483 1.00 24.12 H new ATOM 0 HZ1 LYS A 11 8.292 14.954 -1.805 1.00 3.12 H new ATOM 0 HZ2 LYS A 11 7.993 16.503 -1.177 1.00 3.12 H new ATOM 0 HZ3 LYS A 11 7.890 15.142 -0.166 1.00 3.12 H new ATOM 162 N PRO A 12 0.939 14.272 -1.068 1.00 12.24 N ATOM 163 CA PRO A 12 0.719 12.837 -1.160 1.00 5.52 C ATOM 164 C PRO A 12 1.951 12.069 -0.701 1.00 34.05 C ATOM 165 O PRO A 12 3.083 12.422 -1.047 1.00 33.33 O ATOM 166 CB PRO A 12 0.454 12.590 -2.658 1.00 30.54 C ATOM 167 CG PRO A 12 0.903 13.836 -3.347 1.00 11.15 C ATOM 168 CD PRO A 12 0.726 14.946 -2.357 1.00 52.51 C ATOM 0 HA PRO A 12 -0.103 12.502 -0.527 1.00 5.52 H new ATOM 0 HB2 PRO A 12 1.006 11.721 -3.017 1.00 30.54 H new ATOM 0 HB3 PRO A 12 -0.602 12.396 -2.844 1.00 30.54 H new ATOM 0 HG2 PRO A 12 1.944 13.755 -3.659 1.00 11.15 H new ATOM 0 HG3 PRO A 12 0.314 14.018 -4.246 1.00 11.15 H new ATOM 0 HD2 PRO A 12 1.446 15.749 -2.517 1.00 52.51 H new ATOM 0 HD3 PRO A 12 -0.267 15.391 -2.421 1.00 52.51 H new ATOM 176 N ARG A 13 1.737 11.043 0.090 1.00 0.31 N ATOM 177 CA ARG A 13 2.835 10.251 0.600 1.00 20.31 C ATOM 178 C ARG A 13 3.166 9.118 -0.358 1.00 62.31 C ATOM 179 O ARG A 13 4.025 8.278 -0.081 1.00 60.14 O ATOM 180 CB ARG A 13 2.535 9.746 2.020 1.00 71.35 C ATOM 181 CG ARG A 13 1.280 8.896 2.159 1.00 35.42 C ATOM 182 CD ARG A 13 1.580 7.421 1.973 1.00 61.13 C ATOM 183 NE ARG A 13 2.558 6.935 2.952 1.00 54.23 N ATOM 184 CZ ARG A 13 2.665 5.664 3.341 1.00 71.51 C ATOM 185 NH1 ARG A 13 1.859 4.741 2.828 1.00 1.24 N ATOM 186 NH2 ARG A 13 3.581 5.316 4.238 1.00 25.05 N ATOM 0 H ARG A 13 0.813 10.736 0.395 1.00 0.31 H new ATOM 0 HA ARG A 13 3.720 10.884 0.670 1.00 20.31 H new ATOM 0 HB2 ARG A 13 3.388 9.164 2.368 1.00 71.35 H new ATOM 0 HB3 ARG A 13 2.445 10.607 2.682 1.00 71.35 H new ATOM 0 HG2 ARG A 13 0.838 9.057 3.143 1.00 35.42 H new ATOM 0 HG3 ARG A 13 0.542 9.213 1.422 1.00 35.42 H new ATOM 0 HD2 ARG A 13 0.657 6.848 2.066 1.00 61.13 H new ATOM 0 HD3 ARG A 13 1.960 7.252 0.965 1.00 61.13 H new ATOM 0 HE ARG A 13 3.199 7.614 3.362 1.00 54.23 H new ATOM 0 HH11 ARG A 13 1.158 5.004 2.136 1.00 1.24 H new ATOM 0 HH12 ARG A 13 1.942 3.769 3.126 1.00 1.24 H new ATOM 0 HH21 ARG A 13 4.204 6.022 4.631 1.00 25.05 H new ATOM 0 HH22 ARG A 13 3.661 4.343 4.534 1.00 25.05 H new ATOM 200 N GLY A 14 2.474 9.107 -1.483 1.00 21.42 N ATOM 201 CA GLY A 14 2.765 8.139 -2.503 1.00 34.02 C ATOM 202 C GLY A 14 1.775 7.000 -2.471 1.00 72.13 C ATOM 203 O GLY A 14 0.866 6.983 -1.634 1.00 34.33 O ATOM 0 H GLY A 14 1.716 9.753 -1.704 1.00 21.42 H new ATOM 0 HA2 GLY A 14 2.740 8.619 -3.481 1.00 34.02 H new ATOM 0 HA3 GLY A 14 3.774 7.752 -2.363 1.00 34.02 H new ATOM 207 N LYS A 15 1.938 6.051 -3.369 1.00 62.25 N ATOM 208 CA LYS A 15 1.067 4.894 -3.406 1.00 51.24 C ATOM 209 C LYS A 15 1.579 3.825 -2.434 1.00 12.23 C ATOM 210 O LYS A 15 2.190 4.165 -1.417 1.00 4.11 O ATOM 211 CB LYS A 15 0.896 4.372 -4.852 1.00 0.42 C ATOM 212 CG LYS A 15 2.166 4.317 -5.700 1.00 23.20 C ATOM 213 CD LYS A 15 3.091 3.205 -5.272 1.00 53.01 C ATOM 214 CE LYS A 15 4.297 3.108 -6.176 1.00 10.44 C ATOM 215 NZ LYS A 15 5.234 2.058 -5.720 1.00 62.30 N ATOM 0 H LYS A 15 2.666 6.058 -4.084 1.00 62.25 H new ATOM 0 HA LYS A 15 0.069 5.180 -3.073 1.00 51.24 H new ATOM 0 HB2 LYS A 15 0.469 3.370 -4.807 1.00 0.42 H new ATOM 0 HB3 LYS A 15 0.170 5.005 -5.362 1.00 0.42 H new ATOM 0 HG2 LYS A 15 1.896 4.179 -6.747 1.00 23.20 H new ATOM 0 HG3 LYS A 15 2.690 5.270 -5.629 1.00 23.20 H new ATOM 0 HD2 LYS A 15 3.417 3.376 -4.246 1.00 53.01 H new ATOM 0 HD3 LYS A 15 2.551 2.258 -5.281 1.00 53.01 H new ATOM 0 HE2 LYS A 15 3.973 2.891 -7.194 1.00 10.44 H new ATOM 0 HE3 LYS A 15 4.811 4.069 -6.203 1.00 10.44 H new ATOM 0 HZ1 LYS A 15 5.571 1.513 -6.540 1.00 62.30 H new ATOM 0 HZ2 LYS A 15 6.045 2.500 -5.241 1.00 62.30 H new ATOM 0 HZ3 LYS A 15 4.746 1.421 -5.058 1.00 62.30 H new ATOM 229 N MET A 16 1.361 2.538 -2.718 1.00 41.11 N ATOM 230 CA MET A 16 1.762 1.482 -1.806 1.00 23.13 C ATOM 231 C MET A 16 3.041 0.799 -2.291 1.00 55.04 C ATOM 232 O MET A 16 3.374 0.846 -3.475 1.00 2.34 O ATOM 233 CB MET A 16 0.629 0.460 -1.678 1.00 40.23 C ATOM 234 CG MET A 16 -0.681 1.066 -1.187 1.00 60.40 C ATOM 235 SD MET A 16 -2.084 -0.066 -1.317 1.00 31.30 S ATOM 236 CE MET A 16 -1.592 -1.371 -0.196 1.00 43.14 C ATOM 0 H MET A 16 0.910 2.210 -3.572 1.00 41.11 H new ATOM 0 HA MET A 16 1.966 1.920 -0.829 1.00 23.13 H new ATOM 0 HB2 MET A 16 0.462 -0.010 -2.647 1.00 40.23 H new ATOM 0 HB3 MET A 16 0.936 -0.328 -0.990 1.00 40.23 H new ATOM 0 HG2 MET A 16 -0.565 1.372 -0.147 1.00 60.40 H new ATOM 0 HG3 MET A 16 -0.895 1.967 -1.762 1.00 60.40 H new ATOM 0 HE1 MET A 16 -2.477 -1.899 0.159 1.00 43.14 H new ATOM 0 HE2 MET A 16 -0.937 -2.070 -0.716 1.00 43.14 H new ATOM 0 HE3 MET A 16 -1.062 -0.940 0.653 1.00 43.14 H new ATOM 246 N SER A 17 3.749 0.170 -1.375 1.00 10.12 N ATOM 247 CA SER A 17 4.979 -0.532 -1.704 1.00 54.42 C ATOM 248 C SER A 17 4.664 -1.906 -2.298 1.00 64.32 C ATOM 249 O SER A 17 3.560 -2.420 -2.116 1.00 50.03 O ATOM 250 CB SER A 17 5.820 -0.684 -0.437 1.00 2.35 C ATOM 251 OG SER A 17 5.868 0.542 0.288 1.00 40.14 O ATOM 0 H SER A 17 3.493 0.129 -0.388 1.00 10.12 H new ATOM 0 HA SER A 17 5.537 0.040 -2.445 1.00 54.42 H new ATOM 0 HB2 SER A 17 5.399 -1.468 0.193 1.00 2.35 H new ATOM 0 HB3 SER A 17 6.831 -0.996 -0.701 1.00 2.35 H new ATOM 0 HG SER A 17 6.409 0.423 1.096 1.00 40.14 H new ATOM 257 N SER A 18 5.624 -2.495 -3.012 1.00 13.01 N ATOM 258 CA SER A 18 5.479 -3.818 -3.620 1.00 54.14 C ATOM 259 C SER A 18 5.049 -4.874 -2.595 1.00 74.12 C ATOM 260 O SER A 18 4.227 -5.745 -2.895 1.00 30.30 O ATOM 261 CB SER A 18 6.796 -4.226 -4.278 1.00 32.20 C ATOM 262 OG SER A 18 7.280 -3.191 -5.128 1.00 65.53 O ATOM 0 H SER A 18 6.532 -2.064 -3.186 1.00 13.01 H new ATOM 0 HA SER A 18 4.694 -3.758 -4.374 1.00 54.14 H new ATOM 0 HB2 SER A 18 7.537 -4.448 -3.510 1.00 32.20 H new ATOM 0 HB3 SER A 18 6.651 -5.139 -4.856 1.00 32.20 H new ATOM 0 HG SER A 18 8.194 -3.401 -5.411 1.00 65.53 H new ATOM 268 N TYR A 19 5.592 -4.785 -1.384 1.00 73.21 N ATOM 269 CA TYR A 19 5.243 -5.723 -0.326 1.00 71.12 C ATOM 270 C TYR A 19 3.797 -5.527 0.113 1.00 23.45 C ATOM 271 O TYR A 19 3.127 -6.478 0.509 1.00 14.35 O ATOM 272 CB TYR A 19 6.194 -5.583 0.871 1.00 5.32 C ATOM 273 CG TYR A 19 5.818 -6.451 2.061 1.00 15.02 C ATOM 274 CD1 TYR A 19 5.672 -7.824 1.926 1.00 40.41 C ATOM 275 CD2 TYR A 19 5.611 -5.891 3.316 1.00 72.31 C ATOM 276 CE1 TYR A 19 5.328 -8.615 3.003 1.00 40.21 C ATOM 277 CE2 TYR A 19 5.269 -6.678 4.398 1.00 73.23 C ATOM 278 CZ TYR A 19 5.129 -8.039 4.235 1.00 32.11 C ATOM 279 OH TYR A 19 4.790 -8.824 5.311 1.00 30.34 O ATOM 0 H TYR A 19 6.273 -4.075 -1.113 1.00 73.21 H new ATOM 0 HA TYR A 19 5.348 -6.732 -0.725 1.00 71.12 H new ATOM 0 HB2 TYR A 19 7.204 -5.839 0.552 1.00 5.32 H new ATOM 0 HB3 TYR A 19 6.214 -4.540 1.187 1.00 5.32 H new ATOM 0 HD1 TYR A 19 5.830 -8.282 0.961 1.00 40.41 H new ATOM 0 HD2 TYR A 19 5.719 -4.824 3.447 1.00 72.31 H new ATOM 0 HE1 TYR A 19 5.216 -9.682 2.878 1.00 40.21 H new ATOM 0 HE2 TYR A 19 5.112 -6.229 5.368 1.00 73.23 H new ATOM 0 HH TYR A 19 4.687 -8.261 6.107 1.00 30.34 H new ATOM 289 N ALA A 20 3.309 -4.297 0.015 1.00 3.11 N ATOM 290 CA ALA A 20 1.945 -3.994 0.398 1.00 53.22 C ATOM 291 C ALA A 20 0.978 -4.693 -0.543 1.00 32.13 C ATOM 292 O ALA A 20 -0.023 -5.263 -0.112 1.00 22.45 O ATOM 293 CB ALA A 20 1.716 -2.495 0.400 1.00 3.42 C ATOM 0 H ALA A 20 3.841 -3.497 -0.327 1.00 3.11 H new ATOM 0 HA ALA A 20 1.768 -4.360 1.409 1.00 53.22 H new ATOM 0 HB1 ALA A 20 0.687 -2.285 0.690 1.00 3.42 H new ATOM 0 HB2 ALA A 20 2.396 -2.024 1.110 1.00 3.42 H new ATOM 0 HB3 ALA A 20 1.900 -2.097 -0.598 1.00 3.42 H new ATOM 299 N PHE A 21 1.272 -4.627 -1.843 1.00 2.45 N ATOM 300 CA PHE A 21 0.503 -5.359 -2.847 1.00 4.13 C ATOM 301 C PHE A 21 0.431 -6.841 -2.504 1.00 63.45 C ATOM 302 O PHE A 21 -0.589 -7.488 -2.724 1.00 43.43 O ATOM 303 CB PHE A 21 1.107 -5.174 -4.240 1.00 34.25 C ATOM 304 CG PHE A 21 0.866 -3.817 -4.826 1.00 2.03 C ATOM 305 CD1 PHE A 21 1.691 -2.753 -4.510 1.00 35.15 C ATOM 306 CD2 PHE A 21 -0.193 -3.604 -5.690 1.00 72.43 C ATOM 307 CE1 PHE A 21 1.466 -1.504 -5.046 1.00 24.54 C ATOM 308 CE2 PHE A 21 -0.422 -2.357 -6.229 1.00 41.12 C ATOM 309 CZ PHE A 21 0.409 -1.306 -5.906 1.00 30.45 C ATOM 0 H PHE A 21 2.039 -4.073 -2.224 1.00 2.45 H new ATOM 0 HA PHE A 21 -0.508 -4.952 -2.849 1.00 4.13 H new ATOM 0 HB2 PHE A 21 2.181 -5.351 -4.187 1.00 34.25 H new ATOM 0 HB3 PHE A 21 0.692 -5.928 -4.909 1.00 34.25 H new ATOM 0 HD1 PHE A 21 2.521 -2.903 -3.835 1.00 35.15 H new ATOM 0 HD2 PHE A 21 -0.848 -4.424 -5.945 1.00 72.43 H new ATOM 0 HE1 PHE A 21 2.118 -0.681 -4.792 1.00 24.54 H new ATOM 0 HE2 PHE A 21 -1.251 -2.203 -6.904 1.00 41.12 H new ATOM 0 HZ PHE A 21 0.231 -0.328 -6.327 1.00 30.45 H new ATOM 319 N PHE A 22 1.508 -7.374 -1.960 1.00 73.34 N ATOM 320 CA PHE A 22 1.525 -8.764 -1.558 1.00 64.32 C ATOM 321 C PHE A 22 0.609 -8.983 -0.355 1.00 24.33 C ATOM 322 O PHE A 22 -0.060 -10.002 -0.257 1.00 50.40 O ATOM 323 CB PHE A 22 2.944 -9.228 -1.238 1.00 21.40 C ATOM 324 CG PHE A 22 3.001 -10.652 -0.778 1.00 22.04 C ATOM 325 CD1 PHE A 22 2.751 -11.686 -1.659 1.00 34.31 C ATOM 326 CD2 PHE A 22 3.285 -10.957 0.540 1.00 21.41 C ATOM 327 CE1 PHE A 22 2.785 -12.996 -1.239 1.00 53.12 C ATOM 328 CE2 PHE A 22 3.317 -12.265 0.965 1.00 24.12 C ATOM 329 CZ PHE A 22 3.068 -13.286 0.076 1.00 54.45 C ATOM 0 H PHE A 22 2.377 -6.868 -1.788 1.00 73.34 H new ATOM 0 HA PHE A 22 1.156 -9.360 -2.393 1.00 64.32 H new ATOM 0 HB2 PHE A 22 3.567 -9.113 -2.125 1.00 21.40 H new ATOM 0 HB3 PHE A 22 3.366 -8.585 -0.466 1.00 21.40 H new ATOM 0 HD1 PHE A 22 2.526 -11.463 -2.692 1.00 34.31 H new ATOM 0 HD2 PHE A 22 3.484 -10.161 1.243 1.00 21.41 H new ATOM 0 HE1 PHE A 22 2.590 -13.794 -1.940 1.00 53.12 H new ATOM 0 HE2 PHE A 22 3.538 -12.491 1.998 1.00 24.12 H new ATOM 0 HZ PHE A 22 3.095 -14.313 0.410 1.00 54.45 H new ATOM 339 N VAL A 23 0.572 -8.005 0.539 1.00 43.10 N ATOM 340 CA VAL A 23 -0.269 -8.067 1.735 1.00 73.13 C ATOM 341 C VAL A 23 -1.747 -8.225 1.357 1.00 53.14 C ATOM 342 O VAL A 23 -2.477 -9.027 1.957 1.00 22.41 O ATOM 343 CB VAL A 23 -0.087 -6.791 2.605 1.00 0.31 C ATOM 344 CG1 VAL A 23 -1.101 -6.743 3.740 1.00 13.30 C ATOM 345 CG2 VAL A 23 1.329 -6.719 3.157 1.00 12.34 C ATOM 0 H VAL A 23 1.120 -7.148 0.460 1.00 43.10 H new ATOM 0 HA VAL A 23 0.042 -8.937 2.313 1.00 73.13 H new ATOM 0 HB VAL A 23 -0.259 -5.926 1.965 1.00 0.31 H new ATOM 0 HG11 VAL A 23 -0.946 -5.839 4.328 1.00 13.30 H new ATOM 0 HG12 VAL A 23 -2.110 -6.739 3.327 1.00 13.30 H new ATOM 0 HG13 VAL A 23 -0.974 -7.617 4.378 1.00 13.30 H new ATOM 0 HG21 VAL A 23 1.438 -5.820 3.763 1.00 12.34 H new ATOM 0 HG22 VAL A 23 1.525 -7.597 3.772 1.00 12.34 H new ATOM 0 HG23 VAL A 23 2.040 -6.688 2.332 1.00 12.34 H new ATOM 355 N GLN A 24 -2.160 -7.503 0.332 1.00 34.53 N ATOM 356 CA GLN A 24 -3.556 -7.541 -0.088 1.00 72.21 C ATOM 357 C GLN A 24 -3.827 -8.770 -0.960 1.00 44.23 C ATOM 358 O GLN A 24 -4.837 -9.456 -0.789 1.00 21.23 O ATOM 359 CB GLN A 24 -3.953 -6.246 -0.812 1.00 32.15 C ATOM 360 CG GLN A 24 -3.031 -5.861 -1.956 1.00 41.10 C ATOM 361 CD GLN A 24 -3.449 -4.585 -2.657 1.00 34.33 C ATOM 362 OE1 GLN A 24 -4.083 -3.687 -1.929 1.00 13.11 O flip ATOM 363 NE2 GLN A 24 -3.200 -4.411 -3.851 1.00 54.11 N flip ATOM 0 H GLN A 24 -1.561 -6.890 -0.221 1.00 34.53 H new ATOM 0 HA GLN A 24 -4.175 -7.620 0.806 1.00 72.21 H new ATOM 0 HB2 GLN A 24 -4.966 -6.356 -1.199 1.00 32.15 H new ATOM 0 HB3 GLN A 24 -3.975 -5.431 -0.088 1.00 32.15 H new ATOM 0 HG2 GLN A 24 -2.018 -5.742 -1.573 1.00 41.10 H new ATOM 0 HG3 GLN A 24 -3.004 -6.674 -2.681 1.00 41.10 H new ATOM 0 HE21 GLN A 24 -2.707 -5.131 -4.379 1.00 54.11 H new ATOM 0 HE22 GLN A 24 -3.487 -3.547 -4.311 1.00 54.11 H new ATOM 372 N THR A 25 -2.893 -9.073 -1.856 1.00 30.44 N ATOM 373 CA THR A 25 -3.004 -10.216 -2.757 1.00 70.03 C ATOM 374 C THR A 25 -2.839 -11.546 -1.998 1.00 21.23 C ATOM 375 O THR A 25 -3.112 -12.621 -2.535 1.00 2.33 O ATOM 376 CB THR A 25 -1.986 -10.126 -3.916 1.00 12.42 C ATOM 377 OG1 THR A 25 -2.030 -8.807 -4.486 1.00 62.54 O ATOM 378 CG2 THR A 25 -2.307 -11.143 -5.008 1.00 73.31 C ATOM 0 H THR A 25 -2.037 -8.533 -1.978 1.00 30.44 H new ATOM 0 HA THR A 25 -4.006 -10.190 -3.185 1.00 70.03 H new ATOM 0 HB THR A 25 -0.994 -10.339 -3.517 1.00 12.42 H new ATOM 0 HG1 THR A 25 -1.265 -8.286 -4.165 1.00 62.54 H new ATOM 0 HG21 THR A 25 -1.575 -11.058 -5.811 1.00 73.31 H new ATOM 0 HG22 THR A 25 -2.272 -12.149 -4.590 1.00 73.31 H new ATOM 0 HG23 THR A 25 -3.304 -10.949 -5.404 1.00 73.31 H new ATOM 386 N CYS A 26 -2.444 -11.466 -0.748 1.00 12.22 N ATOM 387 CA CYS A 26 -2.243 -12.651 0.068 1.00 31.35 C ATOM 388 C CYS A 26 -3.560 -13.067 0.683 1.00 24.43 C ATOM 389 O CYS A 26 -3.861 -14.250 0.805 1.00 14.40 O ATOM 390 CB CYS A 26 -1.202 -12.354 1.164 1.00 65.04 C ATOM 391 SG CYS A 26 -0.817 -13.743 2.278 1.00 4.43 S ATOM 0 H CYS A 26 -2.253 -10.587 -0.267 1.00 12.22 H new ATOM 0 HA CYS A 26 -1.872 -13.467 -0.552 1.00 31.35 H new ATOM 0 HB2 CYS A 26 -0.279 -12.029 0.685 1.00 65.04 H new ATOM 0 HB3 CYS A 26 -1.561 -11.518 1.765 1.00 65.04 H new ATOM 396 N ARG A 27 -4.355 -12.078 1.059 1.00 72.53 N ATOM 397 CA ARG A 27 -5.660 -12.338 1.624 1.00 34.10 C ATOM 398 C ARG A 27 -6.634 -12.711 0.535 1.00 24.22 C ATOM 399 O ARG A 27 -7.436 -13.613 0.710 1.00 14.11 O ATOM 400 CB ARG A 27 -6.189 -11.127 2.401 1.00 54.22 C ATOM 401 CG ARG A 27 -5.705 -11.038 3.842 1.00 2.52 C ATOM 402 CD ARG A 27 -4.203 -10.852 3.932 1.00 1.34 C ATOM 403 NE ARG A 27 -3.768 -10.635 5.307 1.00 45.11 N ATOM 404 CZ ARG A 27 -2.595 -10.108 5.650 1.00 1.22 C ATOM 405 NH1 ARG A 27 -1.710 -9.779 4.722 1.00 24.40 N ATOM 406 NH2 ARG A 27 -2.309 -9.913 6.921 1.00 73.50 N ATOM 0 H ARG A 27 -4.115 -11.090 0.981 1.00 72.53 H new ATOM 0 HA ARG A 27 -5.558 -13.169 2.322 1.00 34.10 H new ATOM 0 HB2 ARG A 27 -5.895 -10.218 1.876 1.00 54.22 H new ATOM 0 HB3 ARG A 27 -7.279 -11.158 2.399 1.00 54.22 H new ATOM 0 HG2 ARG A 27 -6.203 -10.206 4.340 1.00 2.52 H new ATOM 0 HG3 ARG A 27 -5.990 -11.945 4.376 1.00 2.52 H new ATOM 0 HD2 ARG A 27 -3.702 -11.731 3.526 1.00 1.34 H new ATOM 0 HD3 ARG A 27 -3.904 -10.003 3.317 1.00 1.34 H new ATOM 0 HE ARG A 27 -4.405 -10.905 6.056 1.00 45.11 H new ATOM 0 HH11 ARG A 27 -1.925 -9.929 3.736 1.00 24.40 H new ATOM 0 HH12 ARG A 27 -0.813 -9.376 4.993 1.00 24.40 H new ATOM 0 HH21 ARG A 27 -2.986 -10.166 7.641 1.00 73.50 H new ATOM 0 HH22 ARG A 27 -1.410 -9.509 7.185 1.00 73.50 H new ATOM 420 N GLU A 28 -6.535 -12.017 -0.601 1.00 22.35 N ATOM 421 CA GLU A 28 -7.429 -12.245 -1.731 1.00 73.32 C ATOM 422 C GLU A 28 -7.479 -13.722 -2.117 1.00 0.22 C ATOM 423 O GLU A 28 -8.504 -14.379 -1.924 1.00 75.31 O ATOM 424 CB GLU A 28 -7.011 -11.400 -2.934 1.00 23.14 C ATOM 425 CG GLU A 28 -8.003 -11.454 -4.082 1.00 23.31 C ATOM 426 CD GLU A 28 -7.533 -10.692 -5.296 1.00 44.23 C ATOM 427 OE1 GLU A 28 -7.624 -9.450 -5.293 1.00 63.31 O ATOM 428 OE2 GLU A 28 -7.074 -11.333 -6.265 1.00 63.42 O ATOM 0 H GLU A 28 -5.839 -11.289 -0.760 1.00 22.35 H new ATOM 0 HA GLU A 28 -8.429 -11.943 -1.420 1.00 73.32 H new ATOM 0 HB2 GLU A 28 -6.890 -10.364 -2.617 1.00 23.14 H new ATOM 0 HB3 GLU A 28 -6.038 -11.741 -3.288 1.00 23.14 H new ATOM 0 HG2 GLU A 28 -8.178 -12.494 -4.357 1.00 23.31 H new ATOM 0 HG3 GLU A 28 -8.958 -11.047 -3.750 1.00 23.31 H new ATOM 435 N GLU A 29 -6.380 -14.241 -2.677 1.00 43.14 N ATOM 436 CA GLU A 29 -6.278 -15.644 -3.073 1.00 4.13 C ATOM 437 C GLU A 29 -6.686 -16.592 -1.945 1.00 63.33 C ATOM 438 O GLU A 29 -7.357 -17.594 -2.187 1.00 64.21 O ATOM 439 CB GLU A 29 -4.849 -15.960 -3.510 1.00 22.15 C ATOM 440 CG GLU A 29 -4.455 -15.348 -4.838 1.00 33.30 C ATOM 441 CD GLU A 29 -5.193 -15.975 -5.998 1.00 11.24 C ATOM 442 OE1 GLU A 29 -4.849 -17.118 -6.381 1.00 5.40 O ATOM 443 OE2 GLU A 29 -6.117 -15.338 -6.533 1.00 10.04 O ATOM 0 H GLU A 29 -5.538 -13.697 -2.867 1.00 43.14 H new ATOM 0 HA GLU A 29 -6.967 -15.797 -3.904 1.00 4.13 H new ATOM 0 HB2 GLU A 29 -4.160 -15.608 -2.742 1.00 22.15 H new ATOM 0 HB3 GLU A 29 -4.731 -17.042 -3.572 1.00 22.15 H new ATOM 0 HG2 GLU A 29 -4.658 -14.277 -4.817 1.00 33.30 H new ATOM 0 HG3 GLU A 29 -3.382 -15.466 -4.986 1.00 33.30 H new ATOM 450 N HIS A 30 -6.306 -16.257 -0.716 1.00 63.54 N ATOM 451 CA HIS A 30 -6.608 -17.117 0.424 1.00 1.53 C ATOM 452 C HIS A 30 -8.107 -17.173 0.671 1.00 14.14 C ATOM 453 O HIS A 30 -8.641 -18.219 1.026 1.00 23.52 O ATOM 454 CB HIS A 30 -5.879 -16.649 1.690 1.00 34.15 C ATOM 455 CG HIS A 30 -5.974 -17.622 2.836 1.00 54.14 C ATOM 456 ND1 HIS A 30 -5.044 -18.615 3.058 1.00 51.52 N ATOM 457 CD2 HIS A 30 -6.893 -17.751 3.826 1.00 14.24 C ATOM 458 CE1 HIS A 30 -5.382 -19.308 4.125 1.00 43.32 C ATOM 459 NE2 HIS A 30 -6.499 -18.806 4.611 1.00 41.33 N ATOM 0 H HIS A 30 -5.794 -15.406 -0.485 1.00 63.54 H new ATOM 0 HA HIS A 30 -6.253 -18.119 0.182 1.00 1.53 H new ATOM 0 HB2 HIS A 30 -4.828 -16.481 1.453 1.00 34.15 H new ATOM 0 HB3 HIS A 30 -6.292 -15.690 2.003 1.00 34.15 H new ATOM 0 HD2 HIS A 30 -7.771 -17.138 3.970 1.00 14.24 H new ATOM 0 HE1 HIS A 30 -4.836 -20.146 4.533 1.00 43.32 H new ATOM 0 HE2 HIS A 30 -6.991 -19.146 5.437 1.00 41.33 H new ATOM 468 N LYS A 31 -8.778 -16.045 0.471 1.00 44.20 N ATOM 469 CA LYS A 31 -10.219 -15.964 0.647 1.00 25.51 C ATOM 470 C LYS A 31 -10.924 -16.756 -0.433 1.00 51.22 C ATOM 471 O LYS A 31 -11.964 -17.357 -0.194 1.00 1.11 O ATOM 472 CB LYS A 31 -10.687 -14.503 0.602 1.00 42.04 C ATOM 473 CG LYS A 31 -10.254 -13.670 1.798 1.00 74.31 C ATOM 474 CD LYS A 31 -11.053 -14.016 3.042 1.00 63.33 C ATOM 475 CE LYS A 31 -12.477 -13.486 2.961 1.00 1.34 C ATOM 476 NZ LYS A 31 -12.506 -12.005 2.871 1.00 2.31 N ATOM 0 H LYS A 31 -8.341 -15.169 0.185 1.00 44.20 H new ATOM 0 HA LYS A 31 -10.468 -16.385 1.621 1.00 25.51 H new ATOM 0 HB2 LYS A 31 -10.304 -14.039 -0.307 1.00 42.04 H new ATOM 0 HB3 LYS A 31 -11.775 -14.484 0.536 1.00 42.04 H new ATOM 0 HG2 LYS A 31 -9.193 -13.832 1.990 1.00 74.31 H new ATOM 0 HG3 LYS A 31 -10.378 -12.612 1.568 1.00 74.31 H new ATOM 0 HD2 LYS A 31 -11.074 -15.098 3.172 1.00 63.33 H new ATOM 0 HD3 LYS A 31 -10.559 -13.599 3.920 1.00 63.33 H new ATOM 0 HE2 LYS A 31 -12.976 -13.913 2.091 1.00 1.34 H new ATOM 0 HE3 LYS A 31 -13.036 -13.808 3.839 1.00 1.34 H new ATOM 0 HZ1 LYS A 31 -13.445 -11.658 3.154 1.00 2.31 H new ATOM 0 HZ2 LYS A 31 -11.784 -11.605 3.503 1.00 2.31 H new ATOM 0 HZ3 LYS A 31 -12.310 -11.713 1.892 1.00 2.31 H new ATOM 490 N LYS A 32 -10.373 -16.724 -1.635 1.00 72.05 N ATOM 491 CA LYS A 32 -10.937 -17.463 -2.744 1.00 72.13 C ATOM 492 C LYS A 32 -10.811 -18.970 -2.535 1.00 55.12 C ATOM 493 O LYS A 32 -11.820 -19.677 -2.498 1.00 13.13 O ATOM 494 CB LYS A 32 -10.292 -17.049 -4.070 1.00 64.33 C ATOM 495 CG LYS A 32 -10.281 -15.539 -4.320 1.00 12.31 C ATOM 496 CD LYS A 32 -11.652 -14.901 -4.093 1.00 24.05 C ATOM 497 CE LYS A 32 -12.708 -15.455 -5.037 1.00 4.20 C ATOM 498 NZ LYS A 32 -14.038 -14.831 -4.810 1.00 14.00 N ATOM 0 H LYS A 32 -9.534 -16.192 -1.865 1.00 72.05 H new ATOM 0 HA LYS A 32 -11.998 -17.218 -2.789 1.00 72.13 H new ATOM 0 HB2 LYS A 32 -9.266 -17.417 -4.092 1.00 64.33 H new ATOM 0 HB3 LYS A 32 -10.823 -17.537 -4.887 1.00 64.33 H new ATOM 0 HG2 LYS A 32 -9.551 -15.070 -3.661 1.00 12.31 H new ATOM 0 HG3 LYS A 32 -9.958 -15.345 -5.343 1.00 12.31 H new ATOM 0 HD2 LYS A 32 -11.964 -15.071 -3.062 1.00 24.05 H new ATOM 0 HD3 LYS A 32 -11.576 -13.822 -4.229 1.00 24.05 H new ATOM 0 HE2 LYS A 32 -12.398 -15.284 -6.068 1.00 4.20 H new ATOM 0 HE3 LYS A 32 -12.785 -16.534 -4.902 1.00 4.20 H new ATOM 0 HZ1 LYS A 32 -14.729 -15.236 -5.473 1.00 14.00 H new ATOM 0 HZ2 LYS A 32 -14.346 -15.015 -3.834 1.00 14.00 H new ATOM 0 HZ3 LYS A 32 -13.971 -13.805 -4.964 1.00 14.00 H new ATOM 512 N LYS A 33 -9.570 -19.475 -2.416 1.00 44.44 N ATOM 513 CA LYS A 33 -9.310 -20.910 -2.219 1.00 64.53 C ATOM 514 C LYS A 33 -9.984 -21.416 -0.945 1.00 20.40 C ATOM 515 O LYS A 33 -10.413 -22.568 -0.872 1.00 14.30 O ATOM 516 CB LYS A 33 -7.796 -21.177 -2.123 1.00 72.23 C ATOM 517 CG LYS A 33 -6.950 -20.411 -3.130 1.00 75.20 C ATOM 518 CD LYS A 33 -7.248 -20.807 -4.564 1.00 31.24 C ATOM 519 CE LYS A 33 -6.655 -19.799 -5.537 1.00 33.44 C ATOM 520 NZ LYS A 33 -5.194 -19.597 -5.327 1.00 5.23 N ATOM 0 H LYS A 33 -8.726 -18.904 -2.453 1.00 44.44 H new ATOM 0 HA LYS A 33 -9.721 -21.440 -3.078 1.00 64.53 H new ATOM 0 HB2 LYS A 33 -7.459 -20.923 -1.118 1.00 72.23 H new ATOM 0 HB3 LYS A 33 -7.620 -22.244 -2.258 1.00 72.23 H new ATOM 0 HG2 LYS A 33 -7.126 -19.342 -3.008 1.00 75.20 H new ATOM 0 HG3 LYS A 33 -5.895 -20.586 -2.920 1.00 75.20 H new ATOM 0 HD2 LYS A 33 -6.839 -21.797 -4.765 1.00 31.24 H new ATOM 0 HD3 LYS A 33 -8.326 -20.871 -4.712 1.00 31.24 H new ATOM 0 HE2 LYS A 33 -6.829 -20.138 -6.558 1.00 33.44 H new ATOM 0 HE3 LYS A 33 -7.170 -18.845 -5.426 1.00 33.44 H new ATOM 0 HZ1 LYS A 33 -4.844 -18.877 -5.991 1.00 5.23 H new ATOM 0 HZ2 LYS A 33 -5.024 -19.280 -4.351 1.00 5.23 H new ATOM 0 HZ3 LYS A 33 -4.692 -20.493 -5.492 1.00 5.23 H new ATOM 534 N HIS A 34 -10.073 -20.547 0.049 1.00 51.04 N ATOM 535 CA HIS A 34 -10.681 -20.895 1.324 1.00 62.33 C ATOM 536 C HIS A 34 -11.642 -19.808 1.763 1.00 10.45 C ATOM 537 O HIS A 34 -11.253 -18.866 2.458 1.00 44.41 O ATOM 538 CB HIS A 34 -9.627 -21.127 2.412 1.00 74.35 C ATOM 539 CG HIS A 34 -8.822 -22.373 2.231 1.00 65.21 C ATOM 540 ND1 HIS A 34 -9.192 -23.590 2.755 1.00 34.51 N ATOM 541 CD2 HIS A 34 -7.654 -22.586 1.584 1.00 42.40 C ATOM 542 CE1 HIS A 34 -8.287 -24.495 2.439 1.00 63.41 C ATOM 543 NE2 HIS A 34 -7.346 -23.910 1.729 1.00 41.14 N ATOM 0 H HIS A 34 -9.729 -19.588 -0.003 1.00 51.04 H new ATOM 0 HA HIS A 34 -11.227 -21.827 1.181 1.00 62.33 H new ATOM 0 HB2 HIS A 34 -8.951 -20.272 2.436 1.00 74.35 H new ATOM 0 HB3 HIS A 34 -10.124 -21.167 3.381 1.00 74.35 H new ATOM 0 HD2 HIS A 34 -7.073 -21.848 1.052 1.00 42.40 H new ATOM 0 HE1 HIS A 34 -8.313 -25.539 2.716 1.00 63.41 H new ATOM 0 HE2 HIS A 34 -6.519 -24.371 1.348 1.00 41.14 H new ATOM 552 N PRO A 35 -12.908 -19.908 1.334 1.00 5.04 N ATOM 553 CA PRO A 35 -13.949 -18.933 1.680 1.00 15.11 C ATOM 554 C PRO A 35 -14.165 -18.825 3.188 1.00 53.11 C ATOM 555 O PRO A 35 -14.583 -17.781 3.698 1.00 63.52 O ATOM 556 CB PRO A 35 -15.201 -19.498 1.001 1.00 64.00 C ATOM 557 CG PRO A 35 -14.679 -20.358 -0.090 1.00 74.31 C ATOM 558 CD PRO A 35 -13.425 -20.966 0.450 1.00 4.13 C ATOM 0 HA PRO A 35 -13.688 -17.925 1.357 1.00 15.11 H new ATOM 0 HB2 PRO A 35 -15.808 -20.071 1.702 1.00 64.00 H new ATOM 0 HB3 PRO A 35 -15.834 -18.701 0.610 1.00 64.00 H new ATOM 0 HG2 PRO A 35 -15.402 -21.126 -0.365 1.00 74.31 H new ATOM 0 HG3 PRO A 35 -14.478 -19.774 -0.988 1.00 74.31 H new ATOM 0 HD2 PRO A 35 -13.624 -21.888 0.996 1.00 4.13 H new ATOM 0 HD3 PRO A 35 -12.719 -21.211 -0.344 1.00 4.13 H new ATOM 566 N ASP A 36 -13.861 -19.899 3.906 1.00 25.34 N ATOM 567 CA ASP A 36 -14.016 -19.940 5.354 1.00 21.43 C ATOM 568 C ASP A 36 -12.747 -19.415 6.045 1.00 61.24 C ATOM 569 O ASP A 36 -12.452 -19.786 7.182 1.00 51.55 O ATOM 570 CB ASP A 36 -14.326 -21.381 5.805 1.00 10.15 C ATOM 571 CG ASP A 36 -14.841 -21.465 7.233 1.00 33.22 C ATOM 572 OD1 ASP A 36 -16.003 -21.069 7.473 1.00 71.30 O ATOM 573 OD2 ASP A 36 -14.103 -21.942 8.114 1.00 2.03 O ATOM 0 H ASP A 36 -13.501 -20.764 3.502 1.00 25.34 H new ATOM 0 HA ASP A 36 -14.848 -19.297 5.641 1.00 21.43 H new ATOM 0 HB2 ASP A 36 -15.067 -21.814 5.133 1.00 10.15 H new ATOM 0 HB3 ASP A 36 -13.423 -21.985 5.715 1.00 10.15 H new ATOM 578 N ALA A 37 -11.989 -18.560 5.315 1.00 23.25 N ATOM 579 CA ALA A 37 -10.731 -17.951 5.801 1.00 64.11 C ATOM 580 C ALA A 37 -10.759 -17.685 7.300 1.00 71.45 C ATOM 581 O ALA A 37 -9.893 -18.180 8.006 1.00 24.40 O ATOM 582 CB ALA A 37 -10.429 -16.677 5.042 1.00 4.33 C ATOM 0 H ALA A 37 -12.237 -18.274 4.368 1.00 23.25 H new ATOM 0 HA ALA A 37 -9.934 -18.672 5.617 1.00 64.11 H new ATOM 0 HB1 ALA A 37 -9.500 -16.244 5.413 1.00 4.33 H new ATOM 0 HB2 ALA A 37 -10.326 -16.902 3.980 1.00 4.33 H new ATOM 0 HB3 ALA A 37 -11.243 -15.967 5.185 1.00 4.33 H new ATOM 588 N SER A 38 -11.832 -16.998 7.776 1.00 13.51 N ATOM 589 CA SER A 38 -12.073 -16.694 9.220 1.00 24.13 C ATOM 590 C SER A 38 -10.885 -15.951 9.929 1.00 4.12 C ATOM 591 O SER A 38 -11.070 -14.880 10.516 1.00 63.41 O ATOM 592 CB SER A 38 -12.435 -17.976 9.984 1.00 62.22 C ATOM 593 OG SER A 38 -12.726 -17.697 11.348 1.00 4.45 O ATOM 0 H SER A 38 -12.563 -16.635 7.165 1.00 13.51 H new ATOM 0 HA SER A 38 -12.912 -15.999 9.241 1.00 24.13 H new ATOM 0 HB2 SER A 38 -13.297 -18.451 9.515 1.00 62.22 H new ATOM 0 HB3 SER A 38 -11.609 -18.684 9.923 1.00 62.22 H new ATOM 0 HG SER A 38 -12.955 -18.530 11.811 1.00 4.45 H new ATOM 599 N VAL A 39 -9.716 -16.566 9.857 1.00 51.22 N ATOM 600 CA VAL A 39 -8.518 -16.061 10.541 1.00 51.42 C ATOM 601 C VAL A 39 -8.315 -14.552 10.302 1.00 61.54 C ATOM 602 O VAL A 39 -8.131 -14.103 9.163 1.00 50.11 O ATOM 603 CB VAL A 39 -7.240 -16.848 10.134 1.00 65.22 C ATOM 604 CG1 VAL A 39 -7.347 -18.294 10.586 1.00 73.23 C ATOM 605 CG2 VAL A 39 -6.999 -16.780 8.627 1.00 72.20 C ATOM 0 H VAL A 39 -9.562 -17.425 9.328 1.00 51.22 H new ATOM 0 HA VAL A 39 -8.685 -16.217 11.607 1.00 51.42 H new ATOM 0 HB VAL A 39 -6.388 -16.382 10.629 1.00 65.22 H new ATOM 0 HG11 VAL A 39 -6.446 -18.834 10.295 1.00 73.23 H new ATOM 0 HG12 VAL A 39 -7.457 -18.329 11.670 1.00 73.23 H new ATOM 0 HG13 VAL A 39 -8.215 -18.758 10.118 1.00 73.23 H new ATOM 0 HG21 VAL A 39 -6.098 -17.340 8.377 1.00 72.20 H new ATOM 0 HG22 VAL A 39 -7.852 -17.211 8.102 1.00 72.20 H new ATOM 0 HG23 VAL A 39 -6.875 -15.740 8.325 1.00 72.20 H new ATOM 615 N ASN A 40 -8.458 -13.787 11.388 1.00 74.13 N ATOM 616 CA ASN A 40 -8.293 -12.317 11.389 1.00 32.55 C ATOM 617 C ASN A 40 -7.129 -11.853 10.500 1.00 54.42 C ATOM 618 O ASN A 40 -6.073 -12.488 10.450 1.00 20.25 O ATOM 619 CB ASN A 40 -8.094 -11.815 12.830 1.00 65.15 C ATOM 620 CG ASN A 40 -7.952 -10.303 12.922 1.00 30.21 C ATOM 621 OD1 ASN A 40 -6.848 -9.764 12.834 1.00 11.42 O ATOM 622 ND2 ASN A 40 -9.061 -9.615 13.113 1.00 4.21 N ATOM 0 H ASN A 40 -8.694 -14.168 12.304 1.00 74.13 H new ATOM 0 HA ASN A 40 -9.203 -11.888 10.970 1.00 32.55 H new ATOM 0 HB2 ASN A 40 -8.941 -12.132 13.439 1.00 65.15 H new ATOM 0 HB3 ASN A 40 -7.205 -12.284 13.252 1.00 65.15 H new ATOM 0 HD21 ASN A 40 -9.023 -8.599 13.193 1.00 4.21 H new ATOM 0 HD22 ASN A 40 -9.956 -10.099 13.180 1.00 4.21 H new ATOM 629 N PHE A 41 -7.345 -10.736 9.814 1.00 63.35 N ATOM 630 CA PHE A 41 -6.373 -10.163 8.885 1.00 13.41 C ATOM 631 C PHE A 41 -4.974 -10.069 9.510 1.00 2.42 C ATOM 632 O PHE A 41 -3.992 -10.506 8.911 1.00 31.44 O ATOM 633 CB PHE A 41 -6.853 -8.762 8.452 1.00 13.42 C ATOM 634 CG PHE A 41 -5.971 -8.068 7.441 1.00 43.33 C ATOM 635 CD1 PHE A 41 -4.903 -7.284 7.851 1.00 74.53 C ATOM 636 CD2 PHE A 41 -6.221 -8.194 6.085 1.00 21.43 C ATOM 637 CE1 PHE A 41 -4.100 -6.641 6.928 1.00 5.45 C ATOM 638 CE2 PHE A 41 -5.422 -7.551 5.156 1.00 44.12 C ATOM 639 CZ PHE A 41 -4.361 -6.775 5.579 1.00 23.42 C ATOM 0 H PHE A 41 -8.208 -10.196 9.887 1.00 63.35 H new ATOM 0 HA PHE A 41 -6.299 -10.820 8.018 1.00 13.41 H new ATOM 0 HB2 PHE A 41 -7.856 -8.851 8.036 1.00 13.42 H new ATOM 0 HB3 PHE A 41 -6.930 -8.131 9.338 1.00 13.42 H new ATOM 0 HD1 PHE A 41 -4.696 -7.174 8.905 1.00 74.53 H new ATOM 0 HD2 PHE A 41 -7.049 -8.801 5.749 1.00 21.43 H new ATOM 0 HE1 PHE A 41 -3.270 -6.035 7.261 1.00 5.45 H new ATOM 0 HE2 PHE A 41 -5.628 -7.656 4.101 1.00 44.12 H new ATOM 0 HZ PHE A 41 -3.736 -6.273 4.855 1.00 23.42 H new ATOM 649 N SER A 42 -4.903 -9.511 10.710 1.00 41.12 N ATOM 650 CA SER A 42 -3.632 -9.301 11.388 1.00 63.22 C ATOM 651 C SER A 42 -2.894 -10.618 11.697 1.00 63.11 C ATOM 652 O SER A 42 -1.702 -10.739 11.422 1.00 3.44 O ATOM 653 CB SER A 42 -3.857 -8.498 12.662 1.00 63.24 C ATOM 654 OG SER A 42 -4.621 -7.330 12.388 1.00 3.12 O ATOM 0 H SER A 42 -5.717 -9.194 11.237 1.00 41.12 H new ATOM 0 HA SER A 42 -2.988 -8.741 10.709 1.00 63.22 H new ATOM 0 HB2 SER A 42 -4.373 -9.112 13.399 1.00 63.24 H new ATOM 0 HB3 SER A 42 -2.897 -8.218 13.096 1.00 63.24 H new ATOM 0 HG SER A 42 -4.758 -6.827 13.218 1.00 3.12 H new ATOM 660 N GLU A 43 -3.596 -11.596 12.274 1.00 1.54 N ATOM 661 CA GLU A 43 -2.964 -12.889 12.606 1.00 2.34 C ATOM 662 C GLU A 43 -2.477 -13.620 11.350 1.00 24.30 C ATOM 663 O GLU A 43 -1.618 -14.492 11.424 1.00 32.52 O ATOM 664 CB GLU A 43 -3.906 -13.792 13.415 1.00 0.45 C ATOM 665 CG GLU A 43 -5.119 -14.282 12.648 1.00 51.33 C ATOM 666 CD GLU A 43 -5.958 -15.249 13.444 1.00 44.13 C ATOM 667 OE1 GLU A 43 -6.652 -14.809 14.382 1.00 71.34 O ATOM 668 OE2 GLU A 43 -5.933 -16.458 13.138 1.00 1.05 O ATOM 0 H GLU A 43 -4.584 -11.527 12.520 1.00 1.54 H new ATOM 0 HA GLU A 43 -2.097 -12.662 13.226 1.00 2.34 H new ATOM 0 HB2 GLU A 43 -3.344 -14.655 13.772 1.00 0.45 H new ATOM 0 HB3 GLU A 43 -4.245 -13.246 14.296 1.00 0.45 H new ATOM 0 HG2 GLU A 43 -5.731 -13.428 12.360 1.00 51.33 H new ATOM 0 HG3 GLU A 43 -4.791 -14.764 11.727 1.00 51.33 H new ATOM 675 N PHE A 44 -3.030 -13.263 10.213 1.00 41.13 N ATOM 676 CA PHE A 44 -2.630 -13.878 8.958 1.00 4.23 C ATOM 677 C PHE A 44 -1.352 -13.249 8.378 1.00 13.41 C ATOM 678 O PHE A 44 -0.685 -13.852 7.531 1.00 15.22 O ATOM 679 CB PHE A 44 -3.779 -13.803 7.948 1.00 60.24 C ATOM 680 CG PHE A 44 -3.583 -14.675 6.746 1.00 70.51 C ATOM 681 CD1 PHE A 44 -3.487 -16.050 6.887 1.00 45.30 C ATOM 682 CD2 PHE A 44 -3.486 -14.127 5.482 1.00 30.23 C ATOM 683 CE1 PHE A 44 -3.302 -16.859 5.789 1.00 45.30 C ATOM 684 CE2 PHE A 44 -3.299 -14.933 4.377 1.00 12.25 C ATOM 685 CZ PHE A 44 -3.205 -16.300 4.530 1.00 34.25 C ATOM 0 H PHE A 44 -3.757 -12.552 10.126 1.00 41.13 H new ATOM 0 HA PHE A 44 -2.399 -14.923 9.164 1.00 4.23 H new ATOM 0 HB2 PHE A 44 -4.707 -14.088 8.445 1.00 60.24 H new ATOM 0 HB3 PHE A 44 -3.896 -12.770 7.621 1.00 60.24 H new ATOM 0 HD1 PHE A 44 -3.558 -16.492 7.870 1.00 45.30 H new ATOM 0 HD2 PHE A 44 -3.557 -13.057 5.357 1.00 30.23 H new ATOM 0 HE1 PHE A 44 -3.233 -17.930 5.912 1.00 45.30 H new ATOM 0 HE2 PHE A 44 -3.226 -14.493 3.393 1.00 12.25 H new ATOM 0 HZ PHE A 44 -3.056 -16.932 3.667 1.00 34.25 H new ATOM 695 N SER A 45 -1.006 -12.054 8.849 1.00 64.11 N ATOM 696 CA SER A 45 0.170 -11.332 8.346 1.00 64.32 C ATOM 697 C SER A 45 1.444 -12.192 8.407 1.00 62.25 C ATOM 698 O SER A 45 2.238 -12.199 7.465 1.00 71.21 O ATOM 699 CB SER A 45 0.376 -10.031 9.130 1.00 2.10 C ATOM 700 OG SER A 45 -0.773 -9.202 9.047 1.00 41.41 O ATOM 0 H SER A 45 -1.521 -11.561 9.579 1.00 64.11 H new ATOM 0 HA SER A 45 -0.020 -11.095 7.299 1.00 64.32 H new ATOM 0 HB2 SER A 45 0.589 -10.261 10.174 1.00 2.10 H new ATOM 0 HB3 SER A 45 1.242 -9.499 8.738 1.00 2.10 H new ATOM 0 HG SER A 45 -0.620 -8.379 9.556 1.00 41.41 H new ATOM 706 N LYS A 46 1.609 -12.932 9.505 1.00 25.41 N ATOM 707 CA LYS A 46 2.789 -13.775 9.707 1.00 4.53 C ATOM 708 C LYS A 46 2.952 -14.829 8.607 1.00 74.43 C ATOM 709 O LYS A 46 4.075 -15.187 8.245 1.00 60.41 O ATOM 710 CB LYS A 46 2.763 -14.434 11.097 1.00 12.34 C ATOM 711 CG LYS A 46 1.496 -15.223 11.410 1.00 51.52 C ATOM 712 CD LYS A 46 1.492 -15.690 12.862 1.00 74.33 C ATOM 713 CE LYS A 46 0.170 -16.347 13.252 1.00 24.20 C ATOM 714 NZ LYS A 46 -0.043 -17.647 12.570 1.00 0.33 N ATOM 0 H LYS A 46 0.937 -12.964 10.271 1.00 25.41 H new ATOM 0 HA LYS A 46 3.658 -13.119 9.649 1.00 4.53 H new ATOM 0 HB2 LYS A 46 3.620 -15.102 11.182 1.00 12.34 H new ATOM 0 HB3 LYS A 46 2.887 -13.659 11.853 1.00 12.34 H new ATOM 0 HG2 LYS A 46 0.620 -14.603 11.221 1.00 51.52 H new ATOM 0 HG3 LYS A 46 1.426 -16.085 10.746 1.00 51.52 H new ATOM 0 HD2 LYS A 46 2.307 -16.397 13.017 1.00 74.33 H new ATOM 0 HD3 LYS A 46 1.680 -14.839 13.516 1.00 74.33 H new ATOM 0 HE2 LYS A 46 0.148 -16.499 14.331 1.00 24.20 H new ATOM 0 HE3 LYS A 46 -0.652 -15.674 13.008 1.00 24.20 H new ATOM 0 HZ1 LYS A 46 -0.954 -18.051 12.869 1.00 0.33 H new ATOM 0 HZ2 LYS A 46 -0.050 -17.502 11.540 1.00 0.33 H new ATOM 0 HZ3 LYS A 46 0.725 -18.301 12.822 1.00 0.33 H new ATOM 728 N LYS A 47 1.842 -15.323 8.076 1.00 72.42 N ATOM 729 CA LYS A 47 1.897 -16.316 7.014 1.00 4.14 C ATOM 730 C LYS A 47 2.321 -15.666 5.702 1.00 3.10 C ATOM 731 O LYS A 47 3.083 -16.236 4.931 1.00 31.44 O ATOM 732 CB LYS A 47 0.541 -17.014 6.847 1.00 74.44 C ATOM 733 CG LYS A 47 0.589 -18.530 7.041 1.00 43.23 C ATOM 734 CD LYS A 47 1.600 -19.196 6.105 1.00 1.14 C ATOM 735 CE LYS A 47 1.255 -18.967 4.641 1.00 50.40 C ATOM 736 NZ LYS A 47 2.297 -19.510 3.739 1.00 74.52 N ATOM 0 H LYS A 47 0.900 -15.055 8.361 1.00 72.42 H new ATOM 0 HA LYS A 47 2.637 -17.068 7.289 1.00 4.14 H new ATOM 0 HB2 LYS A 47 -0.164 -16.590 7.562 1.00 74.44 H new ATOM 0 HB3 LYS A 47 0.154 -16.798 5.851 1.00 74.44 H new ATOM 0 HG2 LYS A 47 0.849 -18.755 8.075 1.00 43.23 H new ATOM 0 HG3 LYS A 47 -0.401 -18.950 6.863 1.00 43.23 H new ATOM 0 HD2 LYS A 47 2.596 -18.804 6.309 1.00 1.14 H new ATOM 0 HD3 LYS A 47 1.631 -20.267 6.307 1.00 1.14 H new ATOM 0 HE2 LYS A 47 0.298 -19.437 4.415 1.00 50.40 H new ATOM 0 HE3 LYS A 47 1.137 -17.899 4.458 1.00 50.40 H new ATOM 0 HZ1 LYS A 47 2.196 -19.083 2.796 1.00 74.52 H new ATOM 0 HZ2 LYS A 47 3.238 -19.287 4.121 1.00 74.52 H new ATOM 0 HZ3 LYS A 47 2.189 -20.542 3.666 1.00 74.52 H new ATOM 750 N CYS A 48 1.810 -14.491 5.456 1.00 32.13 N ATOM 751 CA CYS A 48 2.173 -13.753 4.261 1.00 31.10 C ATOM 752 C CYS A 48 3.661 -13.366 4.298 1.00 13.52 C ATOM 753 O CYS A 48 4.406 -13.646 3.357 1.00 12.31 O ATOM 754 CB CYS A 48 1.296 -12.504 4.111 1.00 40.33 C ATOM 755 SG CYS A 48 -0.500 -12.848 4.079 1.00 53.02 S ATOM 0 H CYS A 48 1.140 -14.018 6.062 1.00 32.13 H new ATOM 0 HA CYS A 48 2.005 -14.395 3.397 1.00 31.10 H new ATOM 0 HB2 CYS A 48 1.509 -11.823 4.935 1.00 40.33 H new ATOM 0 HB3 CYS A 48 1.572 -11.988 3.191 1.00 40.33 H new ATOM 760 N SER A 49 4.076 -12.739 5.396 1.00 71.10 N ATOM 761 CA SER A 49 5.462 -12.285 5.568 1.00 63.34 C ATOM 762 C SER A 49 6.494 -13.381 5.241 1.00 43.24 C ATOM 763 O SER A 49 7.464 -13.129 4.519 1.00 20.12 O ATOM 764 CB SER A 49 5.677 -11.780 6.995 1.00 1.12 C ATOM 765 OG SER A 49 4.806 -10.702 7.286 1.00 5.12 O ATOM 0 H SER A 49 3.469 -12.530 6.189 1.00 71.10 H new ATOM 0 HA SER A 49 5.619 -11.473 4.858 1.00 63.34 H new ATOM 0 HB2 SER A 49 5.506 -12.592 7.702 1.00 1.12 H new ATOM 0 HB3 SER A 49 6.712 -11.461 7.120 1.00 1.12 H new ATOM 0 HG SER A 49 4.759 -10.101 6.513 1.00 5.12 H new ATOM 771 N GLU A 50 6.274 -14.597 5.750 1.00 33.24 N ATOM 772 CA GLU A 50 7.227 -15.689 5.542 1.00 63.10 C ATOM 773 C GLU A 50 7.313 -16.108 4.072 1.00 23.34 C ATOM 774 O GLU A 50 8.354 -16.583 3.612 1.00 34.14 O ATOM 775 CB GLU A 50 6.907 -16.891 6.462 1.00 3.34 C ATOM 776 CG GLU A 50 5.554 -17.564 6.224 1.00 51.11 C ATOM 777 CD GLU A 50 5.608 -18.661 5.174 1.00 54.55 C ATOM 778 OE1 GLU A 50 6.415 -19.600 5.337 1.00 12.35 O ATOM 779 OE2 GLU A 50 4.825 -18.611 4.202 1.00 74.01 O ATOM 0 H GLU A 50 5.454 -14.848 6.303 1.00 33.24 H new ATOM 0 HA GLU A 50 8.213 -15.314 5.817 1.00 63.10 H new ATOM 0 HB2 GLU A 50 7.691 -17.638 6.339 1.00 3.34 H new ATOM 0 HB3 GLU A 50 6.948 -16.554 7.498 1.00 3.34 H new ATOM 0 HG2 GLU A 50 5.195 -17.986 7.163 1.00 51.11 H new ATOM 0 HG3 GLU A 50 4.830 -16.810 5.916 1.00 51.11 H new ATOM 786 N ARG A 51 6.235 -15.914 3.333 1.00 21.13 N ATOM 787 CA ARG A 51 6.219 -16.275 1.931 1.00 21.40 C ATOM 788 C ARG A 51 6.945 -15.222 1.100 1.00 23.55 C ATOM 789 O ARG A 51 7.682 -15.548 0.180 1.00 41.10 O ATOM 790 CB ARG A 51 4.785 -16.453 1.430 1.00 74.50 C ATOM 791 CG ARG A 51 4.706 -17.034 0.028 1.00 15.21 C ATOM 792 CD ARG A 51 3.273 -17.299 -0.398 1.00 11.24 C ATOM 793 NE ARG A 51 3.221 -18.110 -1.614 1.00 52.31 N ATOM 794 CZ ARG A 51 2.103 -18.485 -2.237 1.00 53.11 C ATOM 795 NH1 ARG A 51 0.917 -18.061 -1.812 1.00 21.24 N ATOM 796 NH2 ARG A 51 2.177 -19.274 -3.300 1.00 73.21 N ATOM 0 H ARG A 51 5.365 -15.511 3.680 1.00 21.13 H new ATOM 0 HA ARG A 51 6.740 -17.226 1.820 1.00 21.40 H new ATOM 0 HB2 ARG A 51 4.246 -17.105 2.117 1.00 74.50 H new ATOM 0 HB3 ARG A 51 4.280 -15.487 1.445 1.00 74.50 H new ATOM 0 HG2 ARG A 51 5.172 -16.345 -0.677 1.00 15.21 H new ATOM 0 HG3 ARG A 51 5.274 -17.964 -0.012 1.00 15.21 H new ATOM 0 HD2 ARG A 51 2.741 -17.809 0.405 1.00 11.24 H new ATOM 0 HD3 ARG A 51 2.761 -16.352 -0.568 1.00 11.24 H new ATOM 0 HE ARG A 51 4.108 -18.412 -2.017 1.00 52.31 H new ATOM 0 HH11 ARG A 51 0.856 -17.443 -1.003 1.00 21.24 H new ATOM 0 HH12 ARG A 51 0.068 -18.353 -2.295 1.00 21.24 H new ATOM 0 HH21 ARG A 51 3.086 -19.591 -3.637 1.00 73.21 H new ATOM 0 HH22 ARG A 51 1.325 -19.564 -3.780 1.00 73.21 H new ATOM 810 N TRP A 52 6.752 -13.984 1.449 1.00 45.15 N ATOM 811 CA TRP A 52 7.371 -12.871 0.724 1.00 32.30 C ATOM 812 C TRP A 52 8.894 -12.979 0.770 1.00 14.55 C ATOM 813 O TRP A 52 9.583 -12.679 -0.204 1.00 72.35 O ATOM 814 CB TRP A 52 6.921 -11.527 1.311 1.00 2.43 C ATOM 815 CG TRP A 52 7.618 -10.335 0.704 1.00 24.43 C ATOM 816 CD1 TRP A 52 8.615 -9.593 1.273 1.00 33.21 C ATOM 817 CD2 TRP A 52 7.371 -9.751 -0.584 1.00 62.43 C ATOM 818 NE1 TRP A 52 8.999 -8.586 0.423 1.00 10.11 N ATOM 819 CE2 TRP A 52 8.252 -8.660 -0.723 1.00 41.22 C ATOM 820 CE3 TRP A 52 6.492 -10.043 -1.630 1.00 44.53 C ATOM 821 CZ2 TRP A 52 8.278 -7.864 -1.865 1.00 33.04 C ATOM 822 CZ3 TRP A 52 6.521 -9.250 -2.763 1.00 2.43 C ATOM 823 CH2 TRP A 52 7.407 -8.174 -2.873 1.00 41.44 C ATOM 0 H TRP A 52 6.168 -13.700 2.236 1.00 45.15 H new ATOM 0 HA TRP A 52 7.049 -12.924 -0.316 1.00 32.30 H new ATOM 0 HB2 TRP A 52 5.846 -11.420 1.167 1.00 2.43 H new ATOM 0 HB3 TRP A 52 7.100 -11.532 2.386 1.00 2.43 H new ATOM 0 HD1 TRP A 52 9.039 -9.773 2.250 1.00 33.21 H new ATOM 0 HE1 TRP A 52 9.724 -7.894 0.614 1.00 10.11 H new ATOM 0 HE3 TRP A 52 5.803 -10.872 -1.555 1.00 44.53 H new ATOM 0 HZ2 TRP A 52 8.961 -7.032 -1.952 1.00 33.04 H new ATOM 0 HZ3 TRP A 52 5.846 -9.466 -3.578 1.00 2.43 H new ATOM 0 HH2 TRP A 52 7.404 -7.576 -3.772 1.00 41.44 H new ATOM 834 N LYS A 53 9.404 -13.433 1.898 1.00 14.44 N ATOM 835 CA LYS A 53 10.838 -13.554 2.093 1.00 72.22 C ATOM 836 C LYS A 53 11.401 -14.792 1.392 1.00 60.24 C ATOM 837 O LYS A 53 12.565 -14.807 0.977 1.00 11.04 O ATOM 838 CB LYS A 53 11.155 -13.602 3.584 1.00 74.35 C ATOM 839 CG LYS A 53 10.567 -12.439 4.362 1.00 40.53 C ATOM 840 CD LYS A 53 10.903 -12.523 5.838 1.00 53.23 C ATOM 841 CE LYS A 53 10.200 -11.428 6.628 1.00 41.51 C ATOM 842 NZ LYS A 53 10.577 -10.069 6.156 1.00 74.41 N ATOM 0 H LYS A 53 8.844 -13.726 2.699 1.00 14.44 H new ATOM 0 HA LYS A 53 11.313 -12.680 1.648 1.00 72.22 H new ATOM 0 HB2 LYS A 53 10.776 -14.536 3.999 1.00 74.35 H new ATOM 0 HB3 LYS A 53 12.237 -13.610 3.718 1.00 74.35 H new ATOM 0 HG2 LYS A 53 10.946 -11.501 3.956 1.00 40.53 H new ATOM 0 HG3 LYS A 53 9.484 -12.427 4.236 1.00 40.53 H new ATOM 0 HD2 LYS A 53 10.610 -13.499 6.225 1.00 53.23 H new ATOM 0 HD3 LYS A 53 11.981 -12.437 5.973 1.00 53.23 H new ATOM 0 HE2 LYS A 53 9.121 -11.555 6.542 1.00 41.51 H new ATOM 0 HE3 LYS A 53 10.449 -11.527 7.685 1.00 41.51 H new ATOM 0 HZ1 LYS A 53 10.214 -9.357 6.822 1.00 74.41 H new ATOM 0 HZ2 LYS A 53 11.613 -9.995 6.101 1.00 74.41 H new ATOM 0 HZ3 LYS A 53 10.168 -9.903 5.214 1.00 74.41 H new ATOM 856 N THR A 54 10.580 -15.822 1.247 1.00 61.51 N ATOM 857 CA THR A 54 11.021 -17.063 0.629 1.00 40.04 C ATOM 858 C THR A 54 10.854 -17.036 -0.894 1.00 60.25 C ATOM 859 O THR A 54 11.615 -17.681 -1.619 1.00 51.51 O ATOM 860 CB THR A 54 10.279 -18.281 1.218 1.00 41.12 C ATOM 861 OG1 THR A 54 8.869 -18.026 1.258 1.00 73.32 O ATOM 862 CG2 THR A 54 10.779 -18.587 2.622 1.00 23.42 C ATOM 0 H THR A 54 9.606 -15.823 1.549 1.00 61.51 H new ATOM 0 HA THR A 54 12.084 -17.160 0.852 1.00 40.04 H new ATOM 0 HB THR A 54 10.475 -19.142 0.579 1.00 41.12 H new ATOM 0 HG1 THR A 54 8.643 -17.565 2.093 1.00 73.32 H new ATOM 0 HG21 THR A 54 10.243 -19.449 3.019 1.00 23.42 H new ATOM 0 HG22 THR A 54 11.846 -18.807 2.588 1.00 23.42 H new ATOM 0 HG23 THR A 54 10.607 -17.724 3.266 1.00 23.42 H new ATOM 870 N MET A 55 9.866 -16.287 -1.371 1.00 73.03 N ATOM 871 CA MET A 55 9.607 -16.175 -2.807 1.00 43.25 C ATOM 872 C MET A 55 10.779 -15.541 -3.539 1.00 43.34 C ATOM 873 O MET A 55 11.465 -14.673 -3.001 1.00 61.23 O ATOM 874 CB MET A 55 8.343 -15.364 -3.077 1.00 71.35 C ATOM 875 CG MET A 55 7.055 -16.078 -2.722 1.00 14.30 C ATOM 876 SD MET A 55 5.594 -15.230 -3.360 1.00 30.22 S ATOM 877 CE MET A 55 5.842 -13.578 -2.716 1.00 3.33 C ATOM 0 H MET A 55 9.229 -15.747 -0.786 1.00 73.03 H new ATOM 0 HA MET A 55 9.468 -17.189 -3.182 1.00 43.25 H new ATOM 0 HB2 MET A 55 8.396 -14.433 -2.513 1.00 71.35 H new ATOM 0 HB3 MET A 55 8.317 -15.096 -4.133 1.00 71.35 H new ATOM 0 HG2 MET A 55 7.085 -17.092 -3.120 1.00 14.30 H new ATOM 0 HG3 MET A 55 6.977 -16.163 -1.638 1.00 14.30 H new ATOM 0 HE1 MET A 55 5.055 -12.921 -3.087 1.00 3.33 H new ATOM 0 HE2 MET A 55 5.810 -13.604 -1.627 1.00 3.33 H new ATOM 0 HE3 MET A 55 6.812 -13.202 -3.042 1.00 3.33 H new ATOM 887 N SER A 56 10.995 -15.970 -4.766 1.00 31.52 N ATOM 888 CA SER A 56 12.085 -15.455 -5.575 1.00 20.32 C ATOM 889 C SER A 56 11.630 -14.280 -6.457 1.00 24.40 C ATOM 890 O SER A 56 10.486 -13.821 -6.361 1.00 4.22 O ATOM 891 CB SER A 56 12.667 -16.578 -6.427 1.00 24.43 C ATOM 892 OG SER A 56 13.029 -17.684 -5.615 1.00 2.03 O ATOM 0 H SER A 56 10.426 -16.679 -5.229 1.00 31.52 H new ATOM 0 HA SER A 56 12.858 -15.075 -4.907 1.00 20.32 H new ATOM 0 HB2 SER A 56 11.937 -16.891 -7.173 1.00 24.43 H new ATOM 0 HB3 SER A 56 13.541 -16.216 -6.968 1.00 24.43 H new ATOM 0 HG SER A 56 13.399 -18.396 -6.178 1.00 2.03 H new ATOM 898 N ALA A 57 12.531 -13.823 -7.322 1.00 62.43 N ATOM 899 CA ALA A 57 12.282 -12.670 -8.190 1.00 12.31 C ATOM 900 C ALA A 57 11.046 -12.848 -9.071 1.00 42.22 C ATOM 901 O ALA A 57 10.258 -11.919 -9.233 1.00 31.41 O ATOM 902 CB ALA A 57 13.505 -12.387 -9.049 1.00 2.44 C ATOM 0 H ALA A 57 13.454 -14.239 -7.443 1.00 62.43 H new ATOM 0 HA ALA A 57 12.086 -11.818 -7.539 1.00 12.31 H new ATOM 0 HB1 ALA A 57 13.308 -11.528 -9.690 1.00 2.44 H new ATOM 0 HB2 ALA A 57 14.359 -12.172 -8.407 1.00 2.44 H new ATOM 0 HB3 ALA A 57 13.725 -13.258 -9.667 1.00 2.44 H new ATOM 908 N LYS A 58 10.857 -14.043 -9.613 1.00 63.10 N ATOM 909 CA LYS A 58 9.730 -14.298 -10.510 1.00 60.30 C ATOM 910 C LYS A 58 8.397 -14.269 -9.766 1.00 63.55 C ATOM 911 O LYS A 58 7.339 -14.101 -10.374 1.00 41.31 O ATOM 912 CB LYS A 58 9.905 -15.636 -11.230 1.00 4.15 C ATOM 913 CG LYS A 58 11.071 -15.665 -12.211 1.00 30.24 C ATOM 914 CD LYS A 58 10.878 -14.655 -13.333 1.00 24.40 C ATOM 915 CE LYS A 58 12.037 -14.685 -14.316 1.00 11.32 C ATOM 916 NZ LYS A 58 13.333 -14.351 -13.665 1.00 52.21 N ATOM 0 H LYS A 58 11.462 -14.848 -9.451 1.00 63.10 H new ATOM 0 HA LYS A 58 9.716 -13.498 -11.250 1.00 60.30 H new ATOM 0 HB2 LYS A 58 10.049 -16.420 -10.487 1.00 4.15 H new ATOM 0 HB3 LYS A 58 8.986 -15.871 -11.767 1.00 4.15 H new ATOM 0 HG2 LYS A 58 11.999 -15.450 -11.682 1.00 30.24 H new ATOM 0 HG3 LYS A 58 11.169 -16.665 -12.633 1.00 30.24 H new ATOM 0 HD2 LYS A 58 9.948 -14.868 -13.859 1.00 24.40 H new ATOM 0 HD3 LYS A 58 10.784 -13.655 -12.911 1.00 24.40 H new ATOM 0 HE2 LYS A 58 12.103 -15.675 -14.767 1.00 11.32 H new ATOM 0 HE3 LYS A 58 11.845 -13.979 -15.124 1.00 11.32 H new ATOM 0 HZ1 LYS A 58 14.051 -14.167 -14.395 1.00 52.21 H new ATOM 0 HZ2 LYS A 58 13.216 -13.504 -13.073 1.00 52.21 H new ATOM 0 HZ3 LYS A 58 13.639 -15.148 -13.072 1.00 52.21 H new ATOM 930 N GLU A 59 8.453 -14.414 -8.463 1.00 74.13 N ATOM 931 CA GLU A 59 7.257 -14.407 -7.641 1.00 63.35 C ATOM 932 C GLU A 59 6.977 -13.004 -7.111 1.00 5.53 C ATOM 933 O GLU A 59 5.848 -12.668 -6.775 1.00 13.44 O ATOM 934 CB GLU A 59 7.427 -15.381 -6.491 1.00 33.24 C ATOM 935 CG GLU A 59 7.600 -16.824 -6.928 1.00 3.32 C ATOM 936 CD GLU A 59 6.327 -17.438 -7.472 1.00 72.51 C ATOM 937 OE1 GLU A 59 5.940 -17.116 -8.615 1.00 64.55 O ATOM 938 OE2 GLU A 59 5.718 -18.269 -6.763 1.00 3.44 O ATOM 0 H GLU A 59 9.321 -14.540 -7.942 1.00 74.13 H new ATOM 0 HA GLU A 59 6.407 -14.715 -8.250 1.00 63.35 H new ATOM 0 HB2 GLU A 59 8.294 -15.084 -5.901 1.00 33.24 H new ATOM 0 HB3 GLU A 59 6.558 -15.311 -5.837 1.00 33.24 H new ATOM 0 HG2 GLU A 59 8.376 -16.875 -7.692 1.00 3.32 H new ATOM 0 HG3 GLU A 59 7.948 -17.415 -6.080 1.00 3.32 H new ATOM 945 N LYS A 60 8.013 -12.184 -7.072 1.00 14.55 N ATOM 946 CA LYS A 60 7.896 -10.817 -6.580 1.00 5.01 C ATOM 947 C LYS A 60 7.587 -9.856 -7.711 1.00 40.42 C ATOM 948 O LYS A 60 6.871 -8.871 -7.520 1.00 70.04 O ATOM 949 CB LYS A 60 9.172 -10.389 -5.862 1.00 41.23 C ATOM 950 CG LYS A 60 9.456 -11.178 -4.598 1.00 23.34 C ATOM 951 CD LYS A 60 10.726 -10.697 -3.923 1.00 1.33 C ATOM 952 CE LYS A 60 10.998 -11.475 -2.650 1.00 54.14 C ATOM 953 NZ LYS A 60 12.252 -11.038 -1.996 1.00 71.43 N ATOM 0 H LYS A 60 8.952 -12.441 -7.377 1.00 14.55 H new ATOM 0 HA LYS A 60 7.070 -10.790 -5.870 1.00 5.01 H new ATOM 0 HB2 LYS A 60 10.015 -10.497 -6.544 1.00 41.23 H new ATOM 0 HB3 LYS A 60 9.099 -9.331 -5.610 1.00 41.23 H new ATOM 0 HG2 LYS A 60 8.616 -11.081 -3.910 1.00 23.34 H new ATOM 0 HG3 LYS A 60 9.549 -12.237 -4.840 1.00 23.34 H new ATOM 0 HD2 LYS A 60 11.568 -10.806 -4.606 1.00 1.33 H new ATOM 0 HD3 LYS A 60 10.639 -9.635 -3.692 1.00 1.33 H new ATOM 0 HE2 LYS A 60 10.164 -11.346 -1.960 1.00 54.14 H new ATOM 0 HE3 LYS A 60 11.060 -12.539 -2.880 1.00 54.14 H new ATOM 0 HZ1 LYS A 60 12.403 -11.593 -1.130 1.00 71.43 H new ATOM 0 HZ2 LYS A 60 13.051 -11.185 -2.645 1.00 71.43 H new ATOM 0 HZ3 LYS A 60 12.184 -10.029 -1.753 1.00 71.43 H new ATOM 967 N GLY A 61 8.113 -10.163 -8.897 1.00 45.24 N ATOM 968 CA GLY A 61 7.906 -9.321 -10.066 1.00 63.41 C ATOM 969 C GLY A 61 6.442 -9.068 -10.366 1.00 44.24 C ATOM 970 O GLY A 61 6.101 -8.067 -10.976 1.00 51.45 O ATOM 0 H GLY A 61 8.685 -10.990 -9.069 1.00 45.24 H new ATOM 0 HA2 GLY A 61 8.409 -8.366 -9.912 1.00 63.41 H new ATOM 0 HA3 GLY A 61 8.372 -9.791 -10.932 1.00 63.41 H new ATOM 974 N LYS A 62 5.586 -9.982 -9.934 1.00 43.21 N ATOM 975 CA LYS A 62 4.147 -9.852 -10.128 1.00 21.55 C ATOM 976 C LYS A 62 3.617 -8.613 -9.395 1.00 22.42 C ATOM 977 O LYS A 62 2.839 -7.831 -9.941 1.00 32.43 O ATOM 978 CB LYS A 62 3.450 -11.116 -9.607 1.00 31.35 C ATOM 979 CG LYS A 62 1.934 -11.110 -9.733 1.00 40.44 C ATOM 980 CD LYS A 62 1.338 -12.395 -9.178 1.00 32.41 C ATOM 981 CE LYS A 62 -0.178 -12.416 -9.295 1.00 41.35 C ATOM 982 NZ LYS A 62 -0.631 -12.293 -10.703 1.00 71.55 N ATOM 0 H LYS A 62 5.866 -10.830 -9.442 1.00 43.21 H new ATOM 0 HA LYS A 62 3.937 -9.734 -11.191 1.00 21.55 H new ATOM 0 HB2 LYS A 62 3.841 -11.978 -10.147 1.00 31.35 H new ATOM 0 HB3 LYS A 62 3.712 -11.252 -8.558 1.00 31.35 H new ATOM 0 HG2 LYS A 62 1.524 -10.253 -9.198 1.00 40.44 H new ATOM 0 HG3 LYS A 62 1.653 -10.996 -10.780 1.00 40.44 H new ATOM 0 HD2 LYS A 62 1.755 -13.249 -9.713 1.00 32.41 H new ATOM 0 HD3 LYS A 62 1.623 -12.504 -8.131 1.00 32.41 H new ATOM 0 HE2 LYS A 62 -0.561 -13.344 -8.871 1.00 41.35 H new ATOM 0 HE3 LYS A 62 -0.598 -11.600 -8.707 1.00 41.35 H new ATOM 0 HZ1 LYS A 62 -1.646 -12.514 -10.762 1.00 71.55 H new ATOM 0 HZ2 LYS A 62 -0.468 -11.321 -11.036 1.00 71.55 H new ATOM 0 HZ3 LYS A 62 -0.097 -12.958 -11.299 1.00 71.55 H new ATOM 996 N PHE A 63 4.073 -8.431 -8.170 1.00 14.32 N ATOM 997 CA PHE A 63 3.633 -7.320 -7.339 1.00 4.42 C ATOM 998 C PHE A 63 4.450 -6.077 -7.644 1.00 52.23 C ATOM 999 O PHE A 63 3.926 -4.958 -7.663 1.00 42.11 O ATOM 1000 CB PHE A 63 3.765 -7.696 -5.863 1.00 14.11 C ATOM 1001 CG PHE A 63 3.172 -9.038 -5.547 1.00 22.05 C ATOM 1002 CD1 PHE A 63 1.805 -9.194 -5.425 1.00 44.13 C ATOM 1003 CD2 PHE A 63 3.985 -10.147 -5.385 1.00 73.12 C ATOM 1004 CE1 PHE A 63 1.259 -10.429 -5.149 1.00 51.00 C ATOM 1005 CE2 PHE A 63 3.444 -11.385 -5.107 1.00 11.12 C ATOM 1006 CZ PHE A 63 2.078 -11.526 -4.989 1.00 3.45 C ATOM 0 H PHE A 63 4.755 -9.044 -7.723 1.00 14.32 H new ATOM 0 HA PHE A 63 2.587 -7.105 -7.558 1.00 4.42 H new ATOM 0 HB2 PHE A 63 4.819 -7.696 -5.586 1.00 14.11 H new ATOM 0 HB3 PHE A 63 3.276 -6.936 -5.254 1.00 14.11 H new ATOM 0 HD1 PHE A 63 1.157 -8.339 -5.547 1.00 44.13 H new ATOM 0 HD2 PHE A 63 5.056 -10.041 -5.477 1.00 73.12 H new ATOM 0 HE1 PHE A 63 0.188 -10.537 -5.058 1.00 51.00 H new ATOM 0 HE2 PHE A 63 4.089 -12.242 -4.982 1.00 11.12 H new ATOM 0 HZ PHE A 63 1.650 -12.494 -4.772 1.00 3.45 H new ATOM 1016 N GLU A 64 5.731 -6.289 -7.915 1.00 61.53 N ATOM 1017 CA GLU A 64 6.657 -5.209 -8.234 1.00 22.10 C ATOM 1018 C GLU A 64 6.335 -4.567 -9.579 1.00 54.03 C ATOM 1019 O GLU A 64 6.873 -3.518 -9.910 1.00 33.43 O ATOM 1020 CB GLU A 64 8.106 -5.704 -8.233 1.00 62.52 C ATOM 1021 CG GLU A 64 8.596 -6.212 -6.889 1.00 64.10 C ATOM 1022 CD GLU A 64 10.066 -6.561 -6.912 1.00 0.13 C ATOM 1023 OE1 GLU A 64 10.430 -7.583 -7.525 1.00 22.14 O ATOM 1024 OE2 GLU A 64 10.875 -5.805 -6.330 1.00 35.03 O ATOM 0 H GLU A 64 6.158 -7.215 -7.920 1.00 61.53 H new ATOM 0 HA GLU A 64 6.540 -4.454 -7.456 1.00 22.10 H new ATOM 0 HB2 GLU A 64 8.204 -6.504 -8.967 1.00 62.52 H new ATOM 0 HB3 GLU A 64 8.755 -4.891 -8.559 1.00 62.52 H new ATOM 0 HG2 GLU A 64 8.417 -5.452 -6.128 1.00 64.10 H new ATOM 0 HG3 GLU A 64 8.020 -7.092 -6.603 1.00 64.10 H new ATOM 1031 N ASP A 65 5.444 -5.182 -10.347 1.00 65.53 N ATOM 1032 CA ASP A 65 5.117 -4.678 -11.672 1.00 64.43 C ATOM 1033 C ASP A 65 3.883 -3.801 -11.590 1.00 25.23 C ATOM 1034 O ASP A 65 3.793 -2.769 -12.255 1.00 23.44 O ATOM 1035 CB ASP A 65 4.869 -5.836 -12.646 1.00 4.54 C ATOM 1036 CG ASP A 65 4.569 -5.364 -14.054 1.00 44.23 C ATOM 1037 OD1 ASP A 65 5.525 -5.152 -14.831 1.00 44.00 O ATOM 1038 OD2 ASP A 65 3.379 -5.210 -14.397 1.00 4.10 O ATOM 0 H ASP A 65 4.938 -6.025 -10.076 1.00 65.53 H new ATOM 0 HA ASP A 65 5.958 -4.092 -12.041 1.00 64.43 H new ATOM 0 HB2 ASP A 65 5.745 -6.484 -12.664 1.00 4.54 H new ATOM 0 HB3 ASP A 65 4.035 -6.437 -12.284 1.00 4.54 H new ATOM 1043 N MET A 66 2.946 -4.203 -10.735 1.00 22.02 N ATOM 1044 CA MET A 66 1.710 -3.456 -10.541 1.00 75.42 C ATOM 1045 C MET A 66 2.006 -2.127 -9.877 1.00 52.15 C ATOM 1046 O MET A 66 1.403 -1.112 -10.203 1.00 54.43 O ATOM 1047 CB MET A 66 0.715 -4.251 -9.683 1.00 52.12 C ATOM 1048 CG MET A 66 0.165 -5.500 -10.353 1.00 74.41 C ATOM 1049 SD MET A 66 -1.076 -6.345 -9.347 1.00 21.32 S ATOM 1050 CE MET A 66 -0.085 -6.885 -7.956 1.00 51.14 C ATOM 0 H MET A 66 3.021 -5.045 -10.164 1.00 22.02 H new ATOM 0 HA MET A 66 1.262 -3.283 -11.519 1.00 75.42 H new ATOM 0 HB2 MET A 66 1.205 -4.538 -8.753 1.00 52.12 H new ATOM 0 HB3 MET A 66 -0.118 -3.600 -9.417 1.00 52.12 H new ATOM 0 HG2 MET A 66 -0.275 -5.228 -11.312 1.00 74.41 H new ATOM 0 HG3 MET A 66 0.986 -6.186 -10.562 1.00 74.41 H new ATOM 0 HE1 MET A 66 -0.732 -7.329 -7.199 1.00 51.14 H new ATOM 0 HE2 MET A 66 0.641 -7.625 -8.292 1.00 51.14 H new ATOM 0 HE3 MET A 66 0.439 -6.030 -7.529 1.00 51.14 H new ATOM 1060 N ALA A 67 2.965 -2.143 -8.957 1.00 54.31 N ATOM 1061 CA ALA A 67 3.359 -0.949 -8.218 1.00 20.54 C ATOM 1062 C ALA A 67 3.889 0.145 -9.145 1.00 31.03 C ATOM 1063 O ALA A 67 3.805 1.330 -8.831 1.00 20.10 O ATOM 1064 CB ALA A 67 4.407 -1.305 -7.173 1.00 11.31 C ATOM 0 H ALA A 67 3.489 -2.981 -8.703 1.00 54.31 H new ATOM 0 HA ALA A 67 2.470 -0.558 -7.723 1.00 20.54 H new ATOM 0 HB1 ALA A 67 4.695 -0.407 -6.626 1.00 11.31 H new ATOM 0 HB2 ALA A 67 3.994 -2.036 -6.478 1.00 11.31 H new ATOM 0 HB3 ALA A 67 5.283 -1.727 -7.665 1.00 11.31 H new ATOM 1070 N LYS A 68 4.417 -0.258 -10.293 1.00 30.13 N ATOM 1071 CA LYS A 68 4.979 0.691 -11.247 1.00 73.54 C ATOM 1072 C LYS A 68 3.878 1.443 -11.981 1.00 12.11 C ATOM 1073 O LYS A 68 4.060 2.583 -12.395 1.00 43.32 O ATOM 1074 CB LYS A 68 5.891 -0.022 -12.243 1.00 45.13 C ATOM 1075 CG LYS A 68 6.969 -0.857 -11.584 1.00 50.11 C ATOM 1076 CD LYS A 68 7.961 -1.397 -12.595 1.00 61.22 C ATOM 1077 CE LYS A 68 8.951 -2.347 -11.937 1.00 21.50 C ATOM 1078 NZ LYS A 68 9.572 -1.754 -10.724 1.00 63.13 N ATOM 0 H LYS A 68 4.468 -1.233 -10.587 1.00 30.13 H new ATOM 0 HA LYS A 68 5.573 1.415 -10.689 1.00 73.54 H new ATOM 0 HB2 LYS A 68 5.286 -0.664 -12.883 1.00 45.13 H new ATOM 0 HB3 LYS A 68 6.361 0.720 -12.889 1.00 45.13 H new ATOM 0 HG2 LYS A 68 7.496 -0.253 -10.845 1.00 50.11 H new ATOM 0 HG3 LYS A 68 6.509 -1.687 -11.048 1.00 50.11 H new ATOM 0 HD2 LYS A 68 7.427 -1.917 -13.391 1.00 61.22 H new ATOM 0 HD3 LYS A 68 8.499 -0.570 -13.059 1.00 61.22 H new ATOM 0 HE2 LYS A 68 8.441 -3.272 -11.668 1.00 21.50 H new ATOM 0 HE3 LYS A 68 9.731 -2.610 -12.652 1.00 21.50 H new ATOM 0 HZ1 LYS A 68 10.408 -2.311 -10.455 1.00 63.13 H new ATOM 0 HZ2 LYS A 68 9.858 -0.774 -10.924 1.00 63.13 H new ATOM 0 HZ3 LYS A 68 8.885 -1.762 -9.943 1.00 63.13 H new ATOM 1092 N ALA A 69 2.736 0.803 -12.138 1.00 54.23 N ATOM 1093 CA ALA A 69 1.602 1.429 -12.792 1.00 44.51 C ATOM 1094 C ALA A 69 0.712 2.090 -11.762 1.00 52.32 C ATOM 1095 O ALA A 69 -0.150 2.904 -12.088 1.00 74.41 O ATOM 1096 CB ALA A 69 0.814 0.400 -13.586 1.00 15.13 C ATOM 0 H ALA A 69 2.568 -0.152 -11.821 1.00 54.23 H new ATOM 0 HA ALA A 69 1.970 2.189 -13.481 1.00 44.51 H new ATOM 0 HB1 ALA A 69 -0.033 0.885 -14.071 1.00 15.13 H new ATOM 0 HB2 ALA A 69 1.458 -0.046 -14.343 1.00 15.13 H new ATOM 0 HB3 ALA A 69 0.451 -0.378 -12.914 1.00 15.13 H new ATOM 1102 N ASP A 70 0.942 1.745 -10.509 1.00 12.33 N ATOM 1103 CA ASP A 70 0.138 2.250 -9.411 1.00 12.33 C ATOM 1104 C ASP A 70 0.562 3.657 -9.020 1.00 72.41 C ATOM 1105 O ASP A 70 -0.132 4.337 -8.289 1.00 42.02 O ATOM 1106 CB ASP A 70 0.233 1.316 -8.206 1.00 55.14 C ATOM 1107 CG ASP A 70 -0.871 1.556 -7.196 1.00 40.15 C ATOM 1108 OD1 ASP A 70 -2.035 1.224 -7.505 1.00 44.21 O ATOM 1109 OD2 ASP A 70 -0.584 2.067 -6.096 1.00 4.14 O ATOM 0 H ASP A 70 1.688 1.110 -10.224 1.00 12.33 H new ATOM 0 HA ASP A 70 -0.898 2.289 -9.746 1.00 12.33 H new ATOM 0 HB2 ASP A 70 0.189 0.282 -8.548 1.00 55.14 H new ATOM 0 HB3 ASP A 70 1.200 1.451 -7.721 1.00 55.14 H new ATOM 1114 N LYS A 71 1.699 4.104 -9.534 1.00 74.23 N ATOM 1115 CA LYS A 71 2.184 5.440 -9.217 1.00 52.32 C ATOM 1116 C LYS A 71 1.331 6.499 -9.917 1.00 0.01 C ATOM 1117 O LYS A 71 1.313 7.663 -9.518 1.00 32.55 O ATOM 1118 CB LYS A 71 3.666 5.594 -9.591 1.00 43.32 C ATOM 1119 CG LYS A 71 3.964 5.435 -11.072 1.00 2.14 C ATOM 1120 CD LYS A 71 5.448 5.614 -11.352 1.00 10.00 C ATOM 1121 CE LYS A 71 5.749 5.558 -12.840 1.00 54.24 C ATOM 1122 NZ LYS A 71 5.011 6.602 -13.595 1.00 74.51 N ATOM 0 H LYS A 71 2.297 3.569 -10.164 1.00 74.23 H new ATOM 0 HA LYS A 71 2.097 5.586 -8.140 1.00 52.32 H new ATOM 0 HB2 LYS A 71 4.008 6.577 -9.268 1.00 43.32 H new ATOM 0 HB3 LYS A 71 4.246 4.857 -9.036 1.00 43.32 H new ATOM 0 HG2 LYS A 71 3.644 4.449 -11.407 1.00 2.14 H new ATOM 0 HG3 LYS A 71 3.392 6.167 -11.642 1.00 2.14 H new ATOM 0 HD2 LYS A 71 5.782 6.570 -10.949 1.00 10.00 H new ATOM 0 HD3 LYS A 71 6.012 4.836 -10.837 1.00 10.00 H new ATOM 0 HE2 LYS A 71 6.820 5.684 -12.999 1.00 54.24 H new ATOM 0 HE3 LYS A 71 5.483 4.574 -13.227 1.00 54.24 H new ATOM 0 HZ1 LYS A 71 5.308 6.585 -14.592 1.00 74.51 H new ATOM 0 HZ2 LYS A 71 3.989 6.417 -13.535 1.00 74.51 H new ATOM 0 HZ3 LYS A 71 5.218 7.536 -13.188 1.00 74.51 H new ATOM 1136 N ALA A 72 0.583 6.055 -10.925 1.00 1.41 N ATOM 1137 CA ALA A 72 -0.292 6.912 -11.731 1.00 43.54 C ATOM 1138 C ALA A 72 -1.389 7.592 -10.897 1.00 71.12 C ATOM 1139 O ALA A 72 -2.118 8.443 -11.400 1.00 53.21 O ATOM 1140 CB ALA A 72 -0.914 6.109 -12.864 1.00 72.44 C ATOM 0 H ALA A 72 0.566 5.076 -11.211 1.00 1.41 H new ATOM 0 HA ALA A 72 0.331 7.706 -12.143 1.00 43.54 H new ATOM 0 HB1 ALA A 72 -1.562 6.756 -13.456 1.00 72.44 H new ATOM 0 HB2 ALA A 72 -0.126 5.706 -13.500 1.00 72.44 H new ATOM 0 HB3 ALA A 72 -1.501 5.289 -12.450 1.00 72.44 H new ATOM 1146 N ARG A 73 -1.502 7.221 -9.630 1.00 31.32 N ATOM 1147 CA ARG A 73 -2.552 7.770 -8.786 1.00 60.45 C ATOM 1148 C ARG A 73 -2.044 8.964 -7.986 1.00 55.33 C ATOM 1149 O ARG A 73 -2.768 9.938 -7.792 1.00 2.44 O ATOM 1150 CB ARG A 73 -3.125 6.715 -7.827 1.00 30.44 C ATOM 1151 CG ARG A 73 -2.083 6.024 -6.962 1.00 63.14 C ATOM 1152 CD ARG A 73 -2.707 5.319 -5.769 1.00 63.24 C ATOM 1153 NE ARG A 73 -3.972 4.668 -6.105 1.00 42.32 N ATOM 1154 CZ ARG A 73 -4.273 3.397 -5.821 1.00 71.12 C ATOM 1155 NH1 ARG A 73 -3.348 2.575 -5.343 1.00 0.12 N ATOM 1156 NH2 ARG A 73 -5.495 2.938 -6.063 1.00 23.20 N ATOM 0 H ARG A 73 -0.888 6.550 -9.168 1.00 31.32 H new ATOM 0 HA ARG A 73 -3.350 8.098 -9.452 1.00 60.45 H new ATOM 0 HB2 ARG A 73 -3.860 7.192 -7.179 1.00 30.44 H new ATOM 0 HB3 ARG A 73 -3.655 5.961 -8.409 1.00 30.44 H new ATOM 0 HG2 ARG A 73 -1.535 5.300 -7.565 1.00 63.14 H new ATOM 0 HG3 ARG A 73 -1.359 6.759 -6.610 1.00 63.14 H new ATOM 0 HD2 ARG A 73 -2.009 4.575 -5.385 1.00 63.24 H new ATOM 0 HD3 ARG A 73 -2.874 6.042 -4.970 1.00 63.24 H new ATOM 0 HE ARG A 73 -4.676 5.224 -6.591 1.00 42.32 H new ATOM 0 HH11 ARG A 73 -2.397 2.911 -5.189 1.00 0.12 H new ATOM 0 HH12 ARG A 73 -3.587 1.607 -5.129 1.00 0.12 H new ATOM 0 HH21 ARG A 73 -6.201 3.555 -6.465 1.00 23.20 H new ATOM 0 HH22 ARG A 73 -5.728 1.969 -5.847 1.00 23.20 H new ATOM 1170 N TYR A 74 -0.794 8.900 -7.531 1.00 60.34 N ATOM 1171 CA TYR A 74 -0.272 9.967 -6.700 1.00 61.24 C ATOM 1172 C TYR A 74 0.541 10.976 -7.503 1.00 63.45 C ATOM 1173 O TYR A 74 0.641 12.132 -7.109 1.00 33.22 O ATOM 1174 CB TYR A 74 0.546 9.418 -5.512 1.00 44.35 C ATOM 1175 CG TYR A 74 1.987 9.058 -5.823 1.00 63.11 C ATOM 1176 CD1 TYR A 74 2.316 7.842 -6.397 1.00 44.05 C ATOM 1177 CD2 TYR A 74 3.023 9.939 -5.520 1.00 63.04 C ATOM 1178 CE1 TYR A 74 3.631 7.510 -6.664 1.00 41.11 C ATOM 1179 CE2 TYR A 74 4.338 9.615 -5.783 1.00 42.30 C ATOM 1180 CZ TYR A 74 4.637 8.399 -6.354 1.00 44.43 C ATOM 1181 OH TYR A 74 5.948 8.068 -6.615 1.00 54.03 O ATOM 0 H TYR A 74 -0.143 8.138 -7.721 1.00 60.34 H new ATOM 0 HA TYR A 74 -1.135 10.495 -6.295 1.00 61.24 H new ATOM 0 HB2 TYR A 74 0.539 10.161 -4.714 1.00 44.35 H new ATOM 0 HB3 TYR A 74 0.043 8.531 -5.126 1.00 44.35 H new ATOM 0 HD1 TYR A 74 1.532 7.141 -6.640 1.00 44.05 H new ATOM 0 HD2 TYR A 74 2.792 10.894 -5.071 1.00 63.04 H new ATOM 0 HE1 TYR A 74 3.869 6.557 -7.114 1.00 41.11 H new ATOM 0 HE2 TYR A 74 5.128 10.311 -5.542 1.00 42.30 H new ATOM 0 HH TYR A 74 6.533 8.804 -6.338 1.00 54.03 H new ATOM 1191 N GLU A 75 1.129 10.533 -8.629 1.00 24.34 N ATOM 1192 CA GLU A 75 1.929 11.429 -9.477 1.00 21.45 C ATOM 1193 C GLU A 75 1.150 12.687 -9.823 1.00 22.34 C ATOM 1194 O GLU A 75 1.605 13.802 -9.548 1.00 61.23 O ATOM 1195 CB GLU A 75 2.396 10.727 -10.751 1.00 31.34 C ATOM 1196 CG GLU A 75 3.382 9.602 -10.503 1.00 14.44 C ATOM 1197 CD GLU A 75 3.927 9.005 -11.782 1.00 20.34 C ATOM 1198 OE1 GLU A 75 3.128 8.545 -12.622 1.00 41.35 O ATOM 1199 OE2 GLU A 75 5.169 8.979 -11.950 1.00 65.34 O ATOM 0 H GLU A 75 1.066 9.573 -8.968 1.00 24.34 H new ATOM 0 HA GLU A 75 2.813 11.713 -8.906 1.00 21.45 H new ATOM 0 HB2 GLU A 75 1.527 10.327 -11.274 1.00 31.34 H new ATOM 0 HB3 GLU A 75 2.856 11.462 -11.412 1.00 31.34 H new ATOM 0 HG2 GLU A 75 4.210 9.977 -9.901 1.00 14.44 H new ATOM 0 HG3 GLU A 75 2.894 8.820 -9.922 1.00 14.44 H new ATOM 1206 N ARG A 76 -0.020 12.510 -10.436 1.00 42.10 N ATOM 1207 CA ARG A 76 -0.914 13.619 -10.747 1.00 64.24 C ATOM 1208 C ARG A 76 -1.149 14.520 -9.531 1.00 1.43 C ATOM 1209 O ARG A 76 -0.919 15.725 -9.593 1.00 50.12 O ATOM 1210 CB ARG A 76 -2.256 13.085 -11.280 1.00 51.51 C ATOM 1211 CG ARG A 76 -2.759 11.832 -10.563 1.00 75.20 C ATOM 1212 CD ARG A 76 -4.210 11.533 -10.894 1.00 20.41 C ATOM 1213 NE ARG A 76 -5.129 12.464 -10.232 1.00 11.42 N ATOM 1214 CZ ARG A 76 -6.457 12.421 -10.337 1.00 41.11 C ATOM 1215 NH1 ARG A 76 -7.042 11.519 -11.123 1.00 62.01 N ATOM 1216 NH2 ARG A 76 -7.197 13.283 -9.656 1.00 3.44 N ATOM 0 H ARG A 76 -0.371 11.598 -10.729 1.00 42.10 H new ATOM 0 HA ARG A 76 -0.434 14.224 -11.517 1.00 64.24 H new ATOM 0 HB2 ARG A 76 -3.008 13.869 -11.190 1.00 51.51 H new ATOM 0 HB3 ARG A 76 -2.151 12.865 -12.342 1.00 51.51 H new ATOM 0 HG2 ARG A 76 -2.140 10.980 -10.844 1.00 75.20 H new ATOM 0 HG3 ARG A 76 -2.652 11.963 -9.486 1.00 75.20 H new ATOM 0 HD2 ARG A 76 -4.354 11.588 -11.973 1.00 20.41 H new ATOM 0 HD3 ARG A 76 -4.448 10.513 -10.592 1.00 20.41 H new ATOM 0 HE ARG A 76 -4.723 13.197 -9.650 1.00 11.42 H new ATOM 0 HH11 ARG A 76 -6.473 10.856 -11.649 1.00 62.01 H new ATOM 0 HH12 ARG A 76 -8.059 11.492 -11.199 1.00 62.01 H new ATOM 0 HH21 ARG A 76 -6.750 13.975 -9.055 1.00 3.44 H new ATOM 0 HH22 ARG A 76 -8.214 13.254 -9.733 1.00 3.44 H new ATOM 1230 N GLU A 77 -1.604 13.930 -8.436 1.00 75.12 N ATOM 1231 CA GLU A 77 -1.882 14.675 -7.210 1.00 42.43 C ATOM 1232 C GLU A 77 -0.657 15.448 -6.716 1.00 73.42 C ATOM 1233 O GLU A 77 -0.781 16.566 -6.231 1.00 52.23 O ATOM 1234 CB GLU A 77 -2.404 13.738 -6.124 1.00 42.13 C ATOM 1235 CG GLU A 77 -3.715 13.057 -6.493 1.00 61.43 C ATOM 1236 CD GLU A 77 -4.815 14.050 -6.813 1.00 61.30 C ATOM 1237 OE1 GLU A 77 -5.428 14.589 -5.873 1.00 33.42 O ATOM 1238 OE2 GLU A 77 -5.069 14.303 -8.009 1.00 11.33 O ATOM 0 H GLU A 77 -1.791 12.930 -8.368 1.00 75.12 H new ATOM 0 HA GLU A 77 -2.653 15.410 -7.442 1.00 42.43 H new ATOM 0 HB2 GLU A 77 -1.652 12.976 -5.920 1.00 42.13 H new ATOM 0 HB3 GLU A 77 -2.543 14.303 -5.203 1.00 42.13 H new ATOM 0 HG2 GLU A 77 -3.554 12.408 -7.354 1.00 61.43 H new ATOM 0 HG3 GLU A 77 -4.034 12.419 -5.669 1.00 61.43 H new ATOM 1245 N MET A 78 0.520 14.858 -6.861 1.00 11.23 N ATOM 1246 CA MET A 78 1.755 15.511 -6.446 1.00 52.54 C ATOM 1247 C MET A 78 2.018 16.744 -7.306 1.00 21.50 C ATOM 1248 O MET A 78 2.147 17.847 -6.794 1.00 2.02 O ATOM 1249 CB MET A 78 2.935 14.535 -6.537 1.00 72.31 C ATOM 1250 CG MET A 78 4.276 15.098 -6.057 1.00 5.35 C ATOM 1251 SD MET A 78 4.292 15.527 -4.295 1.00 61.50 S ATOM 1252 CE MET A 78 3.891 17.274 -4.343 1.00 52.24 C ATOM 0 H MET A 78 0.647 13.929 -7.262 1.00 11.23 H new ATOM 0 HA MET A 78 1.647 15.827 -5.408 1.00 52.54 H new ATOM 0 HB2 MET A 78 2.699 13.647 -5.950 1.00 72.31 H new ATOM 0 HB3 MET A 78 3.042 14.213 -7.573 1.00 72.31 H new ATOM 0 HG2 MET A 78 5.059 14.365 -6.251 1.00 5.35 H new ATOM 0 HG3 MET A 78 4.518 15.986 -6.641 1.00 5.35 H new ATOM 0 HE1 MET A 78 4.416 17.790 -3.539 1.00 52.24 H new ATOM 0 HE2 MET A 78 4.197 17.691 -5.302 1.00 52.24 H new ATOM 0 HE3 MET A 78 2.816 17.404 -4.217 1.00 52.24 H new ATOM 1262 N LYS A 79 2.093 16.544 -8.615 1.00 21.40 N ATOM 1263 CA LYS A 79 2.323 17.656 -9.550 1.00 71.11 C ATOM 1264 C LYS A 79 1.212 18.726 -9.462 1.00 74.54 C ATOM 1265 O LYS A 79 1.386 19.853 -9.929 1.00 44.11 O ATOM 1266 CB LYS A 79 2.466 17.158 -10.993 1.00 22.30 C ATOM 1267 CG LYS A 79 1.172 16.686 -11.622 1.00 44.54 C ATOM 1268 CD LYS A 79 1.337 16.471 -13.110 1.00 3.34 C ATOM 1269 CE LYS A 79 0.001 16.227 -13.786 1.00 21.41 C ATOM 1270 NZ LYS A 79 0.109 16.290 -15.260 1.00 44.42 N ATOM 0 H LYS A 79 2.000 15.631 -9.059 1.00 21.40 H new ATOM 0 HA LYS A 79 3.262 18.122 -9.252 1.00 71.11 H new ATOM 0 HB2 LYS A 79 2.880 17.961 -11.602 1.00 22.30 H new ATOM 0 HB3 LYS A 79 3.185 16.339 -11.013 1.00 22.30 H new ATOM 0 HG2 LYS A 79 0.852 15.757 -11.150 1.00 44.54 H new ATOM 0 HG3 LYS A 79 0.387 17.421 -11.442 1.00 44.54 H new ATOM 0 HD2 LYS A 79 1.817 17.343 -13.554 1.00 3.34 H new ATOM 0 HD3 LYS A 79 1.996 15.621 -13.285 1.00 3.34 H new ATOM 0 HE2 LYS A 79 -0.382 15.250 -13.491 1.00 21.41 H new ATOM 0 HE3 LYS A 79 -0.720 16.969 -13.443 1.00 21.41 H new ATOM 0 HZ1 LYS A 79 -0.825 16.118 -15.684 1.00 44.42 H new ATOM 0 HZ2 LYS A 79 0.450 17.231 -15.543 1.00 44.42 H new ATOM 0 HZ3 LYS A 79 0.778 15.565 -15.590 1.00 44.42 H new ATOM 1284 N THR A 80 0.080 18.365 -8.874 1.00 53.45 N ATOM 1285 CA THR A 80 -1.028 19.293 -8.710 1.00 53.14 C ATOM 1286 C THR A 80 -0.921 20.042 -7.369 1.00 52.44 C ATOM 1287 O THR A 80 -1.351 21.197 -7.246 1.00 43.53 O ATOM 1288 CB THR A 80 -2.385 18.551 -8.787 1.00 14.44 C ATOM 1289 OG1 THR A 80 -2.457 17.807 -10.015 1.00 22.13 O ATOM 1290 CG2 THR A 80 -3.551 19.526 -8.724 1.00 34.51 C ATOM 0 H THR A 80 -0.095 17.432 -8.501 1.00 53.45 H new ATOM 0 HA THR A 80 -0.976 20.017 -9.523 1.00 53.14 H new ATOM 0 HB THR A 80 -2.452 17.877 -7.933 1.00 14.44 H new ATOM 0 HG1 THR A 80 -1.889 17.011 -9.949 1.00 22.13 H new ATOM 0 HG21 THR A 80 -4.490 18.975 -8.780 1.00 34.51 H new ATOM 0 HG22 THR A 80 -3.511 20.080 -7.786 1.00 34.51 H new ATOM 0 HG23 THR A 80 -3.489 20.222 -9.560 1.00 34.51 H new ATOM 1298 N TYR A 81 -0.328 19.390 -6.381 1.00 43.32 N ATOM 1299 CA TYR A 81 -0.184 19.966 -5.056 1.00 34.54 C ATOM 1300 C TYR A 81 1.038 20.871 -4.977 1.00 25.45 C ATOM 1301 O TYR A 81 2.115 20.531 -5.470 1.00 40.24 O ATOM 1302 CB TYR A 81 -0.087 18.861 -3.996 1.00 61.10 C ATOM 1303 CG TYR A 81 0.027 19.380 -2.577 1.00 20.53 C ATOM 1304 CD1 TYR A 81 -1.095 19.801 -1.884 1.00 11.44 C ATOM 1305 CD2 TYR A 81 1.259 19.455 -1.937 1.00 31.14 C ATOM 1306 CE1 TYR A 81 -1.000 20.283 -0.595 1.00 62.42 C ATOM 1307 CE2 TYR A 81 1.363 19.936 -0.646 1.00 22.45 C ATOM 1308 CZ TYR A 81 0.230 20.349 0.020 1.00 35.14 C ATOM 1309 OH TYR A 81 0.328 20.824 1.310 1.00 32.04 O ATOM 0 H TYR A 81 0.064 18.453 -6.475 1.00 43.32 H new ATOM 0 HA TYR A 81 -1.070 20.570 -4.860 1.00 34.54 H new ATOM 0 HB2 TYR A 81 -0.967 18.222 -4.069 1.00 61.10 H new ATOM 0 HB3 TYR A 81 0.779 18.236 -4.215 1.00 61.10 H new ATOM 0 HD1 TYR A 81 -2.063 19.751 -2.361 1.00 11.44 H new ATOM 0 HD2 TYR A 81 2.149 19.132 -2.457 1.00 31.14 H new ATOM 0 HE1 TYR A 81 -1.887 20.607 -0.071 1.00 62.42 H new ATOM 0 HE2 TYR A 81 2.327 19.988 -0.162 1.00 22.45 H new ATOM 0 HH TYR A 81 -0.563 21.065 1.638 1.00 32.04 H new ATOM 1319 N ILE A 82 0.864 22.022 -4.358 1.00 54.54 N ATOM 1320 CA ILE A 82 1.953 22.956 -4.168 1.00 70.20 C ATOM 1321 C ILE A 82 2.517 22.800 -2.756 1.00 64.52 C ATOM 1322 O ILE A 82 1.812 23.048 -1.772 1.00 74.21 O ATOM 1323 CB ILE A 82 1.489 24.422 -4.378 1.00 52.34 C ATOM 1324 CG1 ILE A 82 0.875 24.601 -5.777 1.00 64.12 C ATOM 1325 CG2 ILE A 82 2.649 25.392 -4.174 1.00 33.24 C ATOM 1326 CD1 ILE A 82 1.830 24.289 -6.917 1.00 72.20 C ATOM 0 H ILE A 82 -0.029 22.333 -3.976 1.00 54.54 H new ATOM 0 HA ILE A 82 2.722 22.734 -4.908 1.00 70.20 H new ATOM 0 HB ILE A 82 0.723 24.645 -3.635 1.00 52.34 H new ATOM 0 HG12 ILE A 82 0.000 23.957 -5.863 1.00 64.12 H new ATOM 0 HG13 ILE A 82 0.526 25.628 -5.880 1.00 64.12 H new ATOM 0 HG21 ILE A 82 2.300 26.413 -4.326 1.00 33.24 H new ATOM 0 HG22 ILE A 82 3.036 25.288 -3.160 1.00 33.24 H new ATOM 0 HG23 ILE A 82 3.440 25.168 -4.889 1.00 33.24 H new ATOM 0 HD11 ILE A 82 1.321 24.439 -7.869 1.00 72.20 H new ATOM 0 HD12 ILE A 82 2.694 24.950 -6.859 1.00 72.20 H new ATOM 0 HD13 ILE A 82 2.160 23.253 -6.842 1.00 72.20 H new ATOM 1338 N PRO A 83 3.775 22.348 -2.634 1.00 52.52 N ATOM 1339 CA PRO A 83 4.424 22.157 -1.333 1.00 65.12 C ATOM 1340 C PRO A 83 4.541 23.466 -0.555 1.00 23.04 C ATOM 1341 O PRO A 83 4.981 24.477 -1.102 1.00 41.43 O ATOM 1342 CB PRO A 83 5.823 21.633 -1.696 1.00 21.21 C ATOM 1343 CG PRO A 83 5.695 21.122 -3.090 1.00 11.11 C ATOM 1344 CD PRO A 83 4.663 21.985 -3.749 1.00 33.03 C ATOM 0 HA PRO A 83 3.856 21.482 -0.692 1.00 65.12 H new ATOM 0 HB2 PRO A 83 6.569 22.425 -1.633 1.00 21.21 H new ATOM 0 HB3 PRO A 83 6.138 20.843 -1.014 1.00 21.21 H new ATOM 0 HG2 PRO A 83 6.648 21.180 -3.617 1.00 11.11 H new ATOM 0 HG3 PRO A 83 5.391 20.075 -3.096 1.00 11.11 H new ATOM 0 HD2 PRO A 83 5.109 22.865 -4.213 1.00 33.03 H new ATOM 0 HD3 PRO A 83 4.128 21.448 -4.533 1.00 33.03 H new