USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 490 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 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 36 TYR OH : rot 30:sc= -0.547 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 38 SER OG : rot -71:sc= 0.784 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 166:sc= 0.0404 (180deg=0.015) USER MOD Single : A 50 MET CE :methyl 172:sc= -0.992 (180deg=-1.04) USER MOD Single : A 53 HIS : no HD1:sc=-0.00563 X(o=-0.0056,f=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 150:sc= -2.15 USER MOD Single : A 70 ASN : amide:sc= -0.806 K(o=-0.81,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 94 N LYS A 10 0.262 12.776 9.048 1.00 0.00 N ATOM 95 CA LYS A 10 0.845 12.671 7.716 1.00 0.00 C ATOM 96 C LYS A 10 1.781 11.470 7.625 1.00 0.00 C ATOM 97 O LYS A 10 1.442 10.449 7.027 1.00 0.00 O ATOM 98 CB LYS A 10 1.605 13.952 7.367 1.00 0.00 C ATOM 99 CG LYS A 10 0.748 15.204 7.430 1.00 0.00 C ATOM 100 CD LYS A 10 -0.311 15.211 6.340 1.00 0.00 C ATOM 101 CE LYS A 10 -1.454 16.155 6.680 1.00 0.00 C ATOM 102 NZ LYS A 10 -1.012 17.577 6.700 1.00 0.00 N ATOM 0 HA LYS A 10 0.034 12.532 7.001 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.446 14.063 8.051 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.020 13.856 6.364 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.267 15.268 8.406 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.382 16.085 7.329 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.141 15.511 5.394 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.700 14.202 6.202 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.254 16.034 5.950 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.867 15.889 7.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.820 18.188 6.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.266 17.699 7.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.641 17.839 5.764 1.00 0.00 H new ATOM 116 N LYS A 11 2.961 11.600 8.222 1.00 0.00 N ATOM 117 CA LYS A 11 3.947 10.525 8.212 1.00 0.00 C ATOM 118 C LYS A 11 3.334 9.220 8.708 1.00 0.00 C ATOM 119 O LYS A 11 2.372 9.211 9.477 1.00 0.00 O ATOM 120 CB LYS A 11 5.149 10.900 9.081 1.00 0.00 C ATOM 121 CG LYS A 11 5.923 12.100 8.564 1.00 0.00 C ATOM 122 CD LYS A 11 7.370 12.072 9.027 1.00 0.00 C ATOM 123 CE LYS A 11 8.279 12.815 8.060 1.00 0.00 C ATOM 124 NZ LYS A 11 9.550 13.241 8.710 1.00 0.00 N ATOM 0 H LYS A 11 3.258 12.440 8.719 1.00 0.00 H new ATOM 0 HA LYS A 11 4.281 10.381 7.184 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.803 11.110 10.093 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.822 10.045 9.145 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.889 12.114 7.475 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.447 13.018 8.910 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.445 12.522 10.017 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.703 11.038 9.120 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.504 12.174 7.208 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.758 13.690 7.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.142 13.744 8.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.337 13.873 9.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.060 12.404 9.058 1.00 0.00 H new ATOM 138 N PRO A 12 3.903 8.090 8.262 1.00 0.00 N ATOM 139 CA PRO A 12 3.430 6.758 8.651 1.00 0.00 C ATOM 140 C PRO A 12 3.721 6.443 10.114 1.00 0.00 C ATOM 141 O PRO A 12 4.874 6.343 10.534 1.00 0.00 O ATOM 142 CB PRO A 12 4.219 5.820 7.734 1.00 0.00 C ATOM 143 CG PRO A 12 5.455 6.578 7.390 1.00 0.00 C ATOM 144 CD PRO A 12 5.053 8.026 7.345 1.00 0.00 C ATOM 0 HA PRO A 12 2.349 6.664 8.551 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.457 4.882 8.237 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.648 5.567 6.841 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.234 6.412 8.134 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.857 6.254 6.430 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.863 8.678 7.671 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.780 8.336 6.336 1.00 0.00 H new ATOM 152 N PRO A 13 2.654 6.283 10.910 1.00 0.00 N ATOM 153 CA PRO A 13 2.770 5.976 12.338 1.00 0.00 C ATOM 154 C PRO A 13 3.290 4.564 12.587 1.00 0.00 C ATOM 155 O PRO A 13 3.374 3.752 11.667 1.00 0.00 O ATOM 156 CB PRO A 13 1.334 6.114 12.849 1.00 0.00 C ATOM 157 CG PRO A 13 0.481 5.860 11.655 1.00 0.00 C ATOM 158 CD PRO A 13 1.251 6.389 10.476 1.00 0.00 C ATOM 0 HA PRO A 13 3.480 6.633 12.839 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.126 5.398 13.644 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.154 7.107 13.260 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.276 4.796 11.541 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.482 6.362 11.749 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.063 5.802 9.577 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.978 7.419 10.247 1.00 0.00 H new ATOM 166 N ASN A 14 3.638 4.278 13.838 1.00 0.00 N ATOM 167 CA ASN A 14 4.150 2.964 14.207 1.00 0.00 C ATOM 168 C ASN A 14 3.234 1.858 13.691 1.00 0.00 C ATOM 169 O ASN A 14 2.202 1.562 14.292 1.00 0.00 O ATOM 170 CB ASN A 14 4.290 2.857 15.727 1.00 0.00 C ATOM 171 CG ASN A 14 5.539 3.545 16.243 1.00 0.00 C ATOM 172 OD1 ASN A 14 5.653 4.770 16.191 1.00 0.00 O ATOM 173 ND2 ASN A 14 6.484 2.758 16.744 1.00 0.00 N ATOM 0 H ASN A 14 3.575 4.939 14.612 1.00 0.00 H new ATOM 0 HA ASN A 14 5.131 2.842 13.748 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.413 3.298 16.202 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.313 1.806 16.014 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.347 3.164 17.106 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.347 1.748 16.767 1.00 0.00 H new ATOM 180 N ARG A 15 3.621 1.252 12.573 1.00 0.00 N ATOM 181 CA ARG A 15 2.835 0.180 11.975 1.00 0.00 C ATOM 182 C ARG A 15 3.730 -0.983 11.558 1.00 0.00 C ATOM 183 O ARG A 15 4.423 -0.932 10.541 1.00 0.00 O ATOM 184 CB ARG A 15 2.061 0.701 10.763 1.00 0.00 C ATOM 185 CG ARG A 15 0.825 1.507 11.130 1.00 0.00 C ATOM 186 CD ARG A 15 -0.184 1.529 9.993 1.00 0.00 C ATOM 187 NE ARG A 15 -1.507 1.952 10.443 1.00 0.00 N ATOM 188 CZ ARG A 15 -2.340 1.166 11.116 1.00 0.00 C ATOM 189 NH1 ARG A 15 -1.989 -0.077 11.415 1.00 0.00 N ATOM 190 NH2 ARG A 15 -3.528 1.623 11.492 1.00 0.00 N ATOM 0 H ARG A 15 4.473 1.485 12.064 1.00 0.00 H new ATOM 0 HA ARG A 15 2.128 -0.178 12.723 1.00 0.00 H new ATOM 0 HB2 ARG A 15 2.723 1.322 10.159 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.762 -0.144 10.143 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.362 1.081 12.020 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.116 2.527 11.380 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.166 2.203 9.211 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.252 0.535 9.550 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.808 2.903 10.229 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.077 -0.432 11.128 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.631 -0.678 11.932 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.802 2.579 11.264 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.167 1.019 12.009 1.00 0.00 H new ATOM 204 N PRO A 16 3.718 -2.058 12.361 1.00 0.00 N ATOM 205 CA PRO A 16 4.523 -3.253 12.096 1.00 0.00 C ATOM 206 C PRO A 16 4.023 -4.032 10.884 1.00 0.00 C ATOM 207 O PRO A 16 3.328 -5.038 11.023 1.00 0.00 O ATOM 208 CB PRO A 16 4.356 -4.084 13.371 1.00 0.00 C ATOM 209 CG PRO A 16 3.052 -3.643 13.941 1.00 0.00 C ATOM 210 CD PRO A 16 2.917 -2.188 13.589 1.00 0.00 C ATOM 0 HA PRO A 16 5.559 -3.003 11.866 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.351 -5.151 13.150 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.174 -3.907 14.069 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.228 -4.223 13.525 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.030 -3.787 15.021 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.876 -1.910 13.421 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.294 -1.545 14.385 1.00 0.00 H new ATOM 218 N GLY A 17 4.382 -3.560 9.694 1.00 0.00 N ATOM 219 CA GLY A 17 3.961 -4.225 8.474 1.00 0.00 C ATOM 220 C GLY A 17 3.829 -3.267 7.307 1.00 0.00 C ATOM 221 O GLY A 17 4.604 -3.332 6.352 1.00 0.00 O ATOM 0 H GLY A 17 4.957 -2.729 9.553 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.681 -5.003 8.221 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.004 -4.719 8.645 1.00 0.00 H new ATOM 225 N ILE A 18 2.846 -2.377 7.383 1.00 0.00 N ATOM 226 CA ILE A 18 2.615 -1.402 6.324 1.00 0.00 C ATOM 227 C ILE A 18 3.594 -0.238 6.426 1.00 0.00 C ATOM 228 O ILE A 18 3.938 0.205 7.523 1.00 0.00 O ATOM 229 CB ILE A 18 1.176 -0.854 6.367 1.00 0.00 C ATOM 230 CG1 ILE A 18 0.186 -1.982 6.663 1.00 0.00 C ATOM 231 CG2 ILE A 18 0.831 -0.170 5.052 1.00 0.00 C ATOM 232 CD1 ILE A 18 -1.255 -1.525 6.707 1.00 0.00 C ATOM 0 H ILE A 18 2.197 -2.311 8.167 1.00 0.00 H new ATOM 0 HA ILE A 18 2.769 -1.921 5.378 1.00 0.00 H new ATOM 0 HB ILE A 18 1.107 -0.117 7.167 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.290 -2.755 5.902 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.443 -2.439 7.619 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.189 0.212 5.097 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.521 0.656 4.880 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.914 -0.888 4.236 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.900 -2.377 6.921 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.375 -0.773 7.487 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.530 -1.095 5.744 1.00 0.00 H new ATOM 244 N THR A 19 4.039 0.258 5.275 1.00 0.00 N ATOM 245 CA THR A 19 4.978 1.372 5.234 1.00 0.00 C ATOM 246 C THR A 19 4.717 2.266 4.028 1.00 0.00 C ATOM 247 O THR A 19 5.041 1.909 2.896 1.00 0.00 O ATOM 248 CB THR A 19 6.435 0.876 5.187 1.00 0.00 C ATOM 249 OG1 THR A 19 6.759 0.189 6.400 1.00 0.00 O ATOM 250 CG2 THR A 19 7.395 2.039 4.984 1.00 0.00 C ATOM 0 H THR A 19 3.764 -0.095 4.358 1.00 0.00 H new ATOM 0 HA THR A 19 4.828 1.947 6.148 1.00 0.00 H new ATOM 0 HB THR A 19 6.536 0.191 4.345 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.687 -0.124 6.361 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.418 1.665 4.954 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.164 2.541 4.045 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.291 2.745 5.808 1.00 0.00 H new ATOM 258 N PHE A 20 4.129 3.432 4.278 1.00 0.00 N ATOM 259 CA PHE A 20 3.825 4.378 3.211 1.00 0.00 C ATOM 260 C PHE A 20 5.105 4.899 2.564 1.00 0.00 C ATOM 261 O PHE A 20 5.803 5.738 3.133 1.00 0.00 O ATOM 262 CB PHE A 20 3.004 5.548 3.758 1.00 0.00 C ATOM 263 CG PHE A 20 1.858 5.121 4.629 1.00 0.00 C ATOM 264 CD1 PHE A 20 1.095 4.012 4.300 1.00 0.00 C ATOM 265 CD2 PHE A 20 1.544 5.828 5.779 1.00 0.00 C ATOM 266 CE1 PHE A 20 0.039 3.618 5.100 1.00 0.00 C ATOM 267 CE2 PHE A 20 0.489 5.438 6.583 1.00 0.00 C ATOM 268 CZ PHE A 20 -0.263 4.330 6.243 1.00 0.00 C ATOM 0 H PHE A 20 3.854 3.744 5.209 1.00 0.00 H new ATOM 0 HA PHE A 20 3.242 3.856 2.452 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.659 6.205 4.330 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.617 6.132 2.923 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.328 3.449 3.408 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.130 6.694 6.050 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.550 2.753 4.831 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.253 5.999 7.475 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.086 4.022 6.871 1.00 0.00 H new ATOM 278 N GLU A 21 5.406 4.394 1.372 1.00 0.00 N ATOM 279 CA GLU A 21 6.602 4.807 0.648 1.00 0.00 C ATOM 280 C GLU A 21 6.356 4.802 -0.858 1.00 0.00 C ATOM 281 O GLU A 21 5.253 4.502 -1.316 1.00 0.00 O ATOM 282 CB GLU A 21 7.774 3.883 0.987 1.00 0.00 C ATOM 283 CG GLU A 21 8.570 4.330 2.202 1.00 0.00 C ATOM 284 CD GLU A 21 9.936 3.677 2.277 1.00 0.00 C ATOM 285 OE1 GLU A 21 10.845 4.115 1.541 1.00 0.00 O ATOM 286 OE2 GLU A 21 10.097 2.727 3.072 1.00 0.00 O ATOM 0 H GLU A 21 4.838 3.699 0.888 1.00 0.00 H new ATOM 0 HA GLU A 21 6.848 5.823 0.955 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.393 2.877 1.163 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.441 3.826 0.127 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.690 5.413 2.175 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.009 4.094 3.106 1.00 0.00 H new ATOM 293 N ILE A 22 7.390 5.138 -1.622 1.00 0.00 N ATOM 294 CA ILE A 22 7.287 5.172 -3.075 1.00 0.00 C ATOM 295 C ILE A 22 7.672 3.829 -3.686 1.00 0.00 C ATOM 296 O ILE A 22 8.841 3.445 -3.679 1.00 0.00 O ATOM 297 CB ILE A 22 8.180 6.273 -3.677 1.00 0.00 C ATOM 298 CG1 ILE A 22 7.708 7.653 -3.216 1.00 0.00 C ATOM 299 CG2 ILE A 22 8.176 6.186 -5.196 1.00 0.00 C ATOM 300 CD1 ILE A 22 6.222 7.873 -3.392 1.00 0.00 C ATOM 0 H ILE A 22 8.309 5.391 -1.258 1.00 0.00 H new ATOM 0 HA ILE A 22 6.246 5.390 -3.312 1.00 0.00 H new ATOM 0 HB ILE A 22 9.201 6.124 -3.326 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.964 7.783 -2.165 1.00 0.00 H new ATOM 0 HG13 ILE A 22 8.249 8.418 -3.773 1.00 0.00 H new ATOM 0 HG21 ILE A 22 8.811 6.970 -5.607 1.00 0.00 H new ATOM 0 HG22 ILE A 22 8.555 5.212 -5.506 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.158 6.313 -5.565 1.00 0.00 H new ATOM 0 HD11 ILE A 22 5.958 8.872 -3.044 1.00 0.00 H new ATOM 0 HD12 ILE A 22 5.962 7.775 -4.446 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.673 7.131 -2.813 1.00 0.00 H new ATOM 312 N GLY A 23 6.680 3.119 -4.216 1.00 0.00 N ATOM 313 CA GLY A 23 6.936 1.827 -4.825 1.00 0.00 C ATOM 314 C GLY A 23 6.641 0.675 -3.886 1.00 0.00 C ATOM 315 O GLY A 23 6.702 -0.489 -4.282 1.00 0.00 O ATOM 0 H GLY A 23 5.704 3.416 -4.234 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.327 1.725 -5.723 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.978 1.777 -5.140 1.00 0.00 H new ATOM 319 N ALA A 24 6.321 0.998 -2.637 1.00 0.00 N ATOM 320 CA ALA A 24 6.014 -0.019 -1.639 1.00 0.00 C ATOM 321 C ALA A 24 4.838 -0.884 -2.080 1.00 0.00 C ATOM 322 O ALA A 24 3.858 -0.382 -2.631 1.00 0.00 O ATOM 323 CB ALA A 24 5.720 0.631 -0.296 1.00 0.00 C ATOM 0 H ALA A 24 6.268 1.957 -2.292 1.00 0.00 H new ATOM 0 HA ALA A 24 6.886 -0.664 -1.534 1.00 0.00 H new ATOM 0 HB1 ALA A 24 5.492 -0.141 0.440 1.00 0.00 H new ATOM 0 HB2 ALA A 24 6.591 1.199 0.032 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.866 1.301 -0.395 1.00 0.00 H new ATOM 329 N ARG A 25 4.942 -2.186 -1.835 1.00 0.00 N ATOM 330 CA ARG A 25 3.888 -3.121 -2.208 1.00 0.00 C ATOM 331 C ARG A 25 3.003 -3.450 -1.009 1.00 0.00 C ATOM 332 O ARG A 25 3.458 -4.051 -0.035 1.00 0.00 O ATOM 333 CB ARG A 25 4.493 -4.405 -2.777 1.00 0.00 C ATOM 334 CG ARG A 25 5.477 -4.165 -3.910 1.00 0.00 C ATOM 335 CD ARG A 25 6.273 -5.420 -4.233 1.00 0.00 C ATOM 336 NE ARG A 25 5.407 -6.566 -4.493 1.00 0.00 N ATOM 337 CZ ARG A 25 5.026 -7.428 -3.556 1.00 0.00 C ATOM 338 NH1 ARG A 25 5.433 -7.273 -2.304 1.00 0.00 N ATOM 339 NH2 ARG A 25 4.236 -8.446 -3.872 1.00 0.00 N ATOM 0 H ARG A 25 5.746 -2.617 -1.379 1.00 0.00 H new ATOM 0 HA ARG A 25 3.272 -2.648 -2.973 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.999 -4.944 -1.976 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.689 -5.048 -3.136 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.937 -3.837 -4.798 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.160 -3.361 -3.636 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.902 -5.236 -5.104 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.939 -5.650 -3.402 1.00 0.00 H new ATOM 0 HE ARG A 25 5.076 -6.713 -5.446 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.040 -6.491 -2.058 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.139 -7.936 -1.586 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.921 -8.567 -4.834 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.944 -9.107 -3.152 1.00 0.00 H new ATOM 353 N LEU A 26 1.738 -3.052 -1.087 1.00 0.00 N ATOM 354 CA LEU A 26 0.789 -3.304 -0.008 1.00 0.00 C ATOM 355 C LEU A 26 -0.590 -3.644 -0.564 1.00 0.00 C ATOM 356 O LEU A 26 -0.773 -3.741 -1.777 1.00 0.00 O ATOM 357 CB LEU A 26 0.695 -2.085 0.911 1.00 0.00 C ATOM 358 CG LEU A 26 0.366 -0.756 0.230 1.00 0.00 C ATOM 359 CD1 LEU A 26 1.570 -0.239 -0.542 1.00 0.00 C ATOM 360 CD2 LEU A 26 -0.834 -0.912 -0.692 1.00 0.00 C ATOM 0 H LEU A 26 1.346 -2.554 -1.886 1.00 0.00 H new ATOM 0 HA LEU A 26 1.149 -4.157 0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.066 -2.282 1.666 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.644 -1.976 1.436 1.00 0.00 H new ATOM 0 HG LEU A 26 0.115 -0.027 1.001 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.317 0.707 -1.020 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.404 -0.088 0.143 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.853 -0.966 -1.304 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.054 0.044 -1.168 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.611 -1.656 -1.457 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.698 -1.236 -0.112 1.00 0.00 H new ATOM 372 N GLU A 27 -1.556 -3.822 0.332 1.00 0.00 N ATOM 373 CA GLU A 27 -2.919 -4.149 -0.071 1.00 0.00 C ATOM 374 C GLU A 27 -3.852 -2.963 0.155 1.00 0.00 C ATOM 375 O GLU A 27 -3.583 -2.098 0.987 1.00 0.00 O ATOM 376 CB GLU A 27 -3.425 -5.366 0.706 1.00 0.00 C ATOM 377 CG GLU A 27 -2.728 -6.662 0.329 1.00 0.00 C ATOM 378 CD GLU A 27 -3.062 -7.801 1.273 1.00 0.00 C ATOM 379 OE1 GLU A 27 -2.371 -7.937 2.305 1.00 0.00 O ATOM 380 OE2 GLU A 27 -4.013 -8.555 0.981 1.00 0.00 O ATOM 0 H GLU A 27 -1.420 -3.745 1.340 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.910 -4.384 -1.135 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.289 -5.187 1.773 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.496 -5.476 0.535 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.012 -6.941 -0.686 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.650 -6.502 0.326 1.00 0.00 H new ATOM 387 N ALA A 28 -4.950 -2.931 -0.593 1.00 0.00 N ATOM 388 CA ALA A 28 -5.925 -1.854 -0.474 1.00 0.00 C ATOM 389 C ALA A 28 -7.342 -2.405 -0.365 1.00 0.00 C ATOM 390 O ALA A 28 -7.670 -3.427 -0.969 1.00 0.00 O ATOM 391 CB ALA A 28 -5.814 -0.908 -1.661 1.00 0.00 C ATOM 0 H ALA A 28 -5.187 -3.639 -1.288 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.708 -1.300 0.440 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -6.548 -0.109 -1.559 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.812 -0.479 -1.692 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.002 -1.458 -2.583 1.00 0.00 H new ATOM 397 N LEU A 29 -8.179 -1.723 0.409 1.00 0.00 N ATOM 398 CA LEU A 29 -9.563 -2.145 0.598 1.00 0.00 C ATOM 399 C LEU A 29 -10.500 -1.368 -0.322 1.00 0.00 C ATOM 400 O LEU A 29 -10.713 -0.170 -0.138 1.00 0.00 O ATOM 401 CB LEU A 29 -9.983 -1.948 2.056 1.00 0.00 C ATOM 402 CG LEU A 29 -11.262 -2.665 2.488 1.00 0.00 C ATOM 403 CD1 LEU A 29 -10.976 -4.125 2.804 1.00 0.00 C ATOM 404 CD2 LEU A 29 -11.882 -1.969 3.691 1.00 0.00 C ATOM 0 H LEU A 29 -7.924 -0.875 0.916 1.00 0.00 H new ATOM 0 HA LEU A 29 -9.631 -3.203 0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -9.168 -2.284 2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -10.110 -0.880 2.236 1.00 0.00 H new ATOM 0 HG LEU A 29 -11.974 -2.626 1.663 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -11.899 -4.619 3.110 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.577 -4.618 1.917 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -10.247 -4.186 3.612 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.792 -2.492 3.985 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.175 -1.976 4.520 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -12.124 -0.939 3.430 1.00 0.00 H new ATOM 416 N ASP A 30 -11.056 -2.059 -1.311 1.00 0.00 N ATOM 417 CA ASP A 30 -11.973 -1.435 -2.258 1.00 0.00 C ATOM 418 C ASP A 30 -13.386 -1.374 -1.686 1.00 0.00 C ATOM 419 O ASP A 30 -13.708 -2.070 -0.723 1.00 0.00 O ATOM 420 CB ASP A 30 -11.977 -2.205 -3.579 1.00 0.00 C ATOM 421 CG ASP A 30 -11.754 -3.692 -3.384 1.00 0.00 C ATOM 422 OD1 ASP A 30 -10.635 -4.076 -2.985 1.00 0.00 O ATOM 423 OD2 ASP A 30 -12.699 -4.472 -3.630 1.00 0.00 O ATOM 0 H ASP A 30 -10.888 -3.051 -1.478 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.630 -0.417 -2.441 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -12.929 -2.047 -4.085 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.199 -1.806 -4.231 1.00 0.00 H new ATOM 428 N TYR A 31 -14.225 -0.537 -2.286 1.00 0.00 N ATOM 429 CA TYR A 31 -15.603 -0.382 -1.834 1.00 0.00 C ATOM 430 C TYR A 31 -16.235 -1.738 -1.537 1.00 0.00 C ATOM 431 O TYR A 31 -17.186 -1.837 -0.761 1.00 0.00 O ATOM 432 CB TYR A 31 -16.428 0.358 -2.889 1.00 0.00 C ATOM 433 CG TYR A 31 -17.862 -0.112 -2.975 1.00 0.00 C ATOM 434 CD1 TYR A 31 -18.175 -1.362 -3.496 1.00 0.00 C ATOM 435 CD2 TYR A 31 -18.905 0.694 -2.536 1.00 0.00 C ATOM 436 CE1 TYR A 31 -19.484 -1.795 -3.577 1.00 0.00 C ATOM 437 CE2 TYR A 31 -20.217 0.269 -2.612 1.00 0.00 C ATOM 438 CZ TYR A 31 -20.502 -0.976 -3.133 1.00 0.00 C ATOM 439 OH TYR A 31 -21.808 -1.403 -3.212 1.00 0.00 O ATOM 0 H TYR A 31 -13.975 0.044 -3.086 1.00 0.00 H new ATOM 0 HA TYR A 31 -15.593 0.203 -0.914 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -16.417 1.425 -2.664 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -15.954 0.232 -3.863 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -17.381 -2.006 -3.844 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -18.686 1.670 -2.128 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -19.710 -2.769 -3.985 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -21.016 0.908 -2.265 1.00 0.00 H new ATOM 0 HH TYR A 31 -22.401 -0.709 -2.857 1.00 0.00 H new ATOM 449 N LEU A 32 -15.700 -2.782 -2.161 1.00 0.00 N ATOM 450 CA LEU A 32 -16.209 -4.135 -1.964 1.00 0.00 C ATOM 451 C LEU A 32 -15.614 -4.764 -0.709 1.00 0.00 C ATOM 452 O LEU A 32 -15.639 -5.983 -0.543 1.00 0.00 O ATOM 453 CB LEU A 32 -15.891 -5.003 -3.183 1.00 0.00 C ATOM 454 CG LEU A 32 -16.235 -4.399 -4.545 1.00 0.00 C ATOM 455 CD1 LEU A 32 -15.625 -5.227 -5.665 1.00 0.00 C ATOM 456 CD2 LEU A 32 -17.744 -4.296 -4.717 1.00 0.00 C ATOM 0 H LEU A 32 -14.914 -2.717 -2.808 1.00 0.00 H new ATOM 0 HA LEU A 32 -17.290 -4.075 -1.840 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -14.826 -5.237 -3.170 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -16.426 -5.947 -3.081 1.00 0.00 H new ATOM 0 HG LEU A 32 -15.814 -3.395 -4.592 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -15.880 -4.782 -6.627 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -14.541 -5.250 -5.552 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -16.016 -6.244 -5.620 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -17.970 -3.864 -5.692 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -18.187 -5.290 -4.649 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -18.157 -3.660 -3.934 1.00 0.00 H new ATOM 468 N GLN A 33 -15.082 -3.923 0.173 1.00 0.00 N ATOM 469 CA GLN A 33 -14.483 -4.397 1.414 1.00 0.00 C ATOM 470 C GLN A 33 -13.569 -5.591 1.157 1.00 0.00 C ATOM 471 O GLN A 33 -13.341 -6.415 2.042 1.00 0.00 O ATOM 472 CB GLN A 33 -15.572 -4.782 2.417 1.00 0.00 C ATOM 473 CG GLN A 33 -16.538 -3.650 2.729 1.00 0.00 C ATOM 474 CD GLN A 33 -17.303 -3.875 4.019 1.00 0.00 C ATOM 475 OE1 GLN A 33 -17.657 -5.005 4.355 1.00 0.00 O ATOM 476 NE2 GLN A 33 -17.563 -2.796 4.749 1.00 0.00 N ATOM 0 H GLN A 33 -15.054 -2.911 0.051 1.00 0.00 H new ATOM 0 HA GLN A 33 -13.885 -3.587 1.830 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -16.133 -5.630 2.024 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -15.101 -5.113 3.343 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -15.984 -2.714 2.798 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -17.244 -3.543 1.906 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -17.250 -1.878 4.432 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -18.075 -2.885 5.627 1.00 0.00 H new ATOM 485 N LYS A 34 -13.047 -5.678 -0.062 1.00 0.00 N ATOM 486 CA LYS A 34 -12.157 -6.770 -0.438 1.00 0.00 C ATOM 487 C LYS A 34 -10.696 -6.350 -0.308 1.00 0.00 C ATOM 488 O LYS A 34 -10.382 -5.160 -0.294 1.00 0.00 O ATOM 489 CB LYS A 34 -12.444 -7.218 -1.873 1.00 0.00 C ATOM 490 CG LYS A 34 -13.694 -8.071 -2.005 1.00 0.00 C ATOM 491 CD LYS A 34 -13.468 -9.478 -1.479 1.00 0.00 C ATOM 492 CE LYS A 34 -14.560 -10.430 -1.944 1.00 0.00 C ATOM 493 NZ LYS A 34 -14.218 -11.074 -3.242 1.00 0.00 N ATOM 0 H LYS A 34 -13.225 -5.004 -0.807 1.00 0.00 H new ATOM 0 HA LYS A 34 -12.339 -7.604 0.240 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -12.547 -6.337 -2.506 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -11.589 -7.781 -2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -14.513 -7.604 -1.458 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -13.995 -8.117 -3.052 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -12.498 -9.842 -1.817 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -13.439 -9.460 -0.390 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -14.718 -11.199 -1.188 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -15.498 -9.885 -2.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -14.987 -11.715 -3.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -14.092 -10.342 -3.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -13.336 -11.615 -3.139 1.00 0.00 H new ATOM 507 N TRP A 35 -9.809 -7.334 -0.216 1.00 0.00 N ATOM 508 CA TRP A 35 -8.381 -7.065 -0.089 1.00 0.00 C ATOM 509 C TRP A 35 -7.637 -7.463 -1.359 1.00 0.00 C ATOM 510 O TRP A 35 -7.773 -8.588 -1.842 1.00 0.00 O ATOM 511 CB TRP A 35 -7.805 -7.817 1.112 1.00 0.00 C ATOM 512 CG TRP A 35 -8.415 -7.408 2.418 1.00 0.00 C ATOM 513 CD1 TRP A 35 -9.203 -8.173 3.230 1.00 0.00 C ATOM 514 CD2 TRP A 35 -8.288 -6.135 3.062 1.00 0.00 C ATOM 515 NE1 TRP A 35 -9.574 -7.452 4.340 1.00 0.00 N ATOM 516 CE2 TRP A 35 -9.025 -6.199 4.260 1.00 0.00 C ATOM 517 CE3 TRP A 35 -7.623 -4.948 2.743 1.00 0.00 C ATOM 518 CZ2 TRP A 35 -9.114 -5.122 5.138 1.00 0.00 C ATOM 519 CZ3 TRP A 35 -7.712 -3.880 3.614 1.00 0.00 C ATOM 520 CH2 TRP A 35 -8.452 -3.972 4.800 1.00 0.00 C ATOM 0 H TRP A 35 -10.053 -8.324 -0.227 1.00 0.00 H new ATOM 0 HA TRP A 35 -8.250 -5.994 0.065 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -7.956 -8.887 0.968 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.729 -7.650 1.154 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -9.492 -9.194 3.029 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -10.162 -7.794 5.100 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -7.050 -4.867 1.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -9.684 -5.191 6.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -7.202 -2.958 3.377 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -8.501 -3.119 5.461 1.00 0.00 H new ATOM 531 N TYR A 36 -6.852 -6.536 -1.894 1.00 0.00 N ATOM 532 CA TYR A 36 -6.088 -6.790 -3.110 1.00 0.00 C ATOM 533 C TYR A 36 -4.733 -6.091 -3.059 1.00 0.00 C ATOM 534 O TYR A 36 -4.559 -5.067 -2.398 1.00 0.00 O ATOM 535 CB TYR A 36 -6.871 -6.320 -4.337 1.00 0.00 C ATOM 536 CG TYR A 36 -8.281 -6.863 -4.401 1.00 0.00 C ATOM 537 CD1 TYR A 36 -8.531 -8.220 -4.243 1.00 0.00 C ATOM 538 CD2 TYR A 36 -9.362 -6.018 -4.617 1.00 0.00 C ATOM 539 CE1 TYR A 36 -9.817 -8.721 -4.302 1.00 0.00 C ATOM 540 CE2 TYR A 36 -10.652 -6.509 -4.676 1.00 0.00 C ATOM 541 CZ TYR A 36 -10.875 -7.861 -4.518 1.00 0.00 C ATOM 542 OH TYR A 36 -12.157 -8.356 -4.575 1.00 0.00 O ATOM 0 H TYR A 36 -6.727 -5.601 -1.505 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.919 -7.864 -3.184 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.910 -5.231 -4.337 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.334 -6.620 -5.237 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -7.706 -8.895 -4.071 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -9.191 -4.959 -4.741 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -9.994 -9.779 -4.180 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -11.481 -5.838 -4.845 1.00 0.00 H new ATOM 0 HH TYR A 36 -12.226 -9.153 -4.008 1.00 0.00 H new ATOM 552 N PRO A 37 -3.749 -6.657 -3.773 1.00 0.00 N ATOM 553 CA PRO A 37 -2.392 -6.105 -3.827 1.00 0.00 C ATOM 554 C PRO A 37 -2.331 -4.792 -4.599 1.00 0.00 C ATOM 555 O PRO A 37 -3.134 -4.553 -5.501 1.00 0.00 O ATOM 556 CB PRO A 37 -1.596 -7.191 -4.555 1.00 0.00 C ATOM 557 CG PRO A 37 -2.607 -7.916 -5.375 1.00 0.00 C ATOM 558 CD PRO A 37 -3.886 -7.878 -4.584 1.00 0.00 C ATOM 0 HA PRO A 37 -2.008 -5.869 -2.835 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.816 -6.758 -5.181 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.104 -7.861 -3.850 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -2.735 -7.440 -6.347 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.294 -8.943 -5.562 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.760 -7.833 -5.234 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.999 -8.764 -3.960 1.00 0.00 H new ATOM 566 N SER A 38 -1.373 -3.943 -4.240 1.00 0.00 N ATOM 567 CA SER A 38 -1.209 -2.652 -4.897 1.00 0.00 C ATOM 568 C SER A 38 0.142 -2.033 -4.550 1.00 0.00 C ATOM 569 O SER A 38 0.870 -2.543 -3.698 1.00 0.00 O ATOM 570 CB SER A 38 -2.337 -1.702 -4.491 1.00 0.00 C ATOM 571 OG SER A 38 -3.523 -1.980 -5.216 1.00 0.00 O ATOM 0 H SER A 38 -0.698 -4.127 -3.497 1.00 0.00 H new ATOM 0 HA SER A 38 -1.249 -2.813 -5.974 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.530 -1.797 -3.422 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.031 -0.671 -4.670 1.00 0.00 H new ATOM 0 HG SER A 38 -3.409 -1.702 -6.149 1.00 0.00 H new ATOM 577 N ARG A 39 0.469 -0.930 -5.216 1.00 0.00 N ATOM 578 CA ARG A 39 1.732 -0.242 -4.979 1.00 0.00 C ATOM 579 C ARG A 39 1.514 1.262 -4.843 1.00 0.00 C ATOM 580 O ARG A 39 0.461 1.783 -5.214 1.00 0.00 O ATOM 581 CB ARG A 39 2.713 -0.525 -6.119 1.00 0.00 C ATOM 582 CG ARG A 39 3.589 -1.743 -5.879 1.00 0.00 C ATOM 583 CD ARG A 39 4.291 -2.184 -7.154 1.00 0.00 C ATOM 584 NE ARG A 39 5.571 -2.831 -6.879 1.00 0.00 N ATOM 585 CZ ARG A 39 6.204 -3.609 -7.750 1.00 0.00 C ATOM 586 NH1 ARG A 39 5.678 -3.834 -8.947 1.00 0.00 N ATOM 587 NH2 ARG A 39 7.365 -4.163 -7.426 1.00 0.00 N ATOM 0 H ARG A 39 -0.123 -0.494 -5.923 1.00 0.00 H new ATOM 0 HA ARG A 39 2.152 -0.617 -4.046 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.152 -0.667 -7.043 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.350 0.347 -6.264 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.331 -1.514 -5.114 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.979 -2.561 -5.496 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.648 -2.872 -7.702 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.453 -1.318 -7.796 1.00 0.00 H new ATOM 0 HE ARG A 39 6.003 -2.677 -5.968 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.786 -3.409 -9.200 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.166 -4.432 -9.614 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.773 -3.992 -6.507 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.850 -4.760 -8.096 1.00 0.00 H new ATOM 601 N ILE A 40 2.515 1.954 -4.310 1.00 0.00 N ATOM 602 CA ILE A 40 2.432 3.398 -4.125 1.00 0.00 C ATOM 603 C ILE A 40 3.217 4.136 -5.205 1.00 0.00 C ATOM 604 O ILE A 40 4.444 4.215 -5.148 1.00 0.00 O ATOM 605 CB ILE A 40 2.961 3.820 -2.742 1.00 0.00 C ATOM 606 CG1 ILE A 40 1.972 3.414 -1.648 1.00 0.00 C ATOM 607 CG2 ILE A 40 3.213 5.320 -2.707 1.00 0.00 C ATOM 608 CD1 ILE A 40 2.587 3.359 -0.267 1.00 0.00 C ATOM 0 H ILE A 40 3.393 1.538 -3.999 1.00 0.00 H new ATOM 0 HA ILE A 40 1.378 3.666 -4.198 1.00 0.00 H new ATOM 0 HB ILE A 40 3.906 3.308 -2.559 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.142 4.121 -1.639 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.556 2.436 -1.891 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.587 5.603 -1.723 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.951 5.583 -3.465 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.282 5.850 -2.908 1.00 0.00 H new ATOM 0 HD11 ILE A 40 1.828 3.065 0.458 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.398 2.631 -0.259 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.978 4.342 -0.004 1.00 0.00 H new ATOM 620 N GLU A 41 2.501 4.675 -6.186 1.00 0.00 N ATOM 621 CA GLU A 41 3.131 5.407 -7.278 1.00 0.00 C ATOM 622 C GLU A 41 3.647 6.761 -6.798 1.00 0.00 C ATOM 623 O GLU A 41 4.756 7.173 -7.140 1.00 0.00 O ATOM 624 CB GLU A 41 2.142 5.604 -8.428 1.00 0.00 C ATOM 625 CG GLU A 41 1.810 4.321 -9.172 1.00 0.00 C ATOM 626 CD GLU A 41 1.405 4.570 -10.612 1.00 0.00 C ATOM 627 OE1 GLU A 41 0.342 5.187 -10.830 1.00 0.00 O ATOM 628 OE2 GLU A 41 2.151 4.148 -11.520 1.00 0.00 O ATOM 0 H GLU A 41 1.484 4.619 -6.247 1.00 0.00 H new ATOM 0 HA GLU A 41 3.978 4.820 -7.634 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.221 6.034 -8.034 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.556 6.326 -9.132 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.676 3.659 -9.151 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.001 3.805 -8.655 1.00 0.00 H new ATOM 635 N LYS A 42 2.833 7.450 -6.005 1.00 0.00 N ATOM 636 CA LYS A 42 3.204 8.758 -5.477 1.00 0.00 C ATOM 637 C LYS A 42 2.644 8.956 -4.073 1.00 0.00 C ATOM 638 O LYS A 42 1.800 8.185 -3.617 1.00 0.00 O ATOM 639 CB LYS A 42 2.698 9.867 -6.402 1.00 0.00 C ATOM 640 CG LYS A 42 3.523 10.029 -7.667 1.00 0.00 C ATOM 641 CD LYS A 42 2.788 10.853 -8.710 1.00 0.00 C ATOM 642 CE LYS A 42 3.402 10.680 -10.091 1.00 0.00 C ATOM 643 NZ LYS A 42 4.793 11.208 -10.150 1.00 0.00 N ATOM 0 H LYS A 42 1.911 7.124 -5.714 1.00 0.00 H new ATOM 0 HA LYS A 42 4.292 8.806 -5.425 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.665 9.656 -6.677 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.696 10.811 -5.856 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.471 10.509 -7.425 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.758 9.047 -8.077 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.740 10.556 -8.737 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.814 11.906 -8.428 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.403 9.623 -10.358 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.787 11.195 -10.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.176 11.071 -11.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.789 12.222 -9.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.387 10.700 -9.464 1.00 0.00 H new ATOM 657 N ILE A 43 3.117 9.996 -3.393 1.00 0.00 N ATOM 658 CA ILE A 43 2.660 10.296 -2.042 1.00 0.00 C ATOM 659 C ILE A 43 2.714 11.795 -1.764 1.00 0.00 C ATOM 660 O ILE A 43 3.791 12.387 -1.703 1.00 0.00 O ATOM 661 CB ILE A 43 3.504 9.559 -0.986 1.00 0.00 C ATOM 662 CG1 ILE A 43 3.492 8.053 -1.252 1.00 0.00 C ATOM 663 CG2 ILE A 43 2.983 9.860 0.412 1.00 0.00 C ATOM 664 CD1 ILE A 43 4.352 7.262 -0.291 1.00 0.00 C ATOM 0 H ILE A 43 3.816 10.644 -3.756 1.00 0.00 H new ATOM 0 HA ILE A 43 1.628 9.953 -1.974 1.00 0.00 H new ATOM 0 HB ILE A 43 4.533 9.912 -1.053 1.00 0.00 H new ATOM 0 HG12 ILE A 43 2.466 7.690 -1.192 1.00 0.00 H new ATOM 0 HG13 ILE A 43 3.836 7.869 -2.270 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.590 9.332 1.148 1.00 0.00 H new ATOM 0 HG22 ILE A 43 3.039 10.933 0.598 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.947 9.531 0.493 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.295 6.202 -0.540 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.386 7.598 -0.367 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.995 7.415 0.727 1.00 0.00 H new ATOM 676 N ASP A 44 1.544 12.402 -1.596 1.00 0.00 N ATOM 677 CA ASP A 44 1.457 13.831 -1.322 1.00 0.00 C ATOM 678 C ASP A 44 1.435 14.096 0.180 1.00 0.00 C ATOM 679 O ASP A 44 0.455 13.791 0.860 1.00 0.00 O ATOM 680 CB ASP A 44 0.207 14.423 -1.975 1.00 0.00 C ATOM 681 CG ASP A 44 0.308 15.923 -2.165 1.00 0.00 C ATOM 682 OD1 ASP A 44 1.019 16.576 -1.373 1.00 0.00 O ATOM 683 OD2 ASP A 44 -0.324 16.445 -3.107 1.00 0.00 O ATOM 0 H ASP A 44 0.643 11.926 -1.645 1.00 0.00 H new ATOM 0 HA ASP A 44 2.340 14.311 -1.745 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.046 13.947 -2.942 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.663 14.196 -1.359 1.00 0.00 H new ATOM 688 N TYR A 45 2.522 14.663 0.692 1.00 0.00 N ATOM 689 CA TYR A 45 2.629 14.966 2.114 1.00 0.00 C ATOM 690 C TYR A 45 1.995 16.316 2.433 1.00 0.00 C ATOM 691 O TYR A 45 1.689 16.612 3.588 1.00 0.00 O ATOM 692 CB TYR A 45 4.095 14.963 2.549 1.00 0.00 C ATOM 693 CG TYR A 45 4.727 13.589 2.538 1.00 0.00 C ATOM 694 CD1 TYR A 45 5.069 12.969 1.343 1.00 0.00 C ATOM 695 CD2 TYR A 45 4.983 12.912 3.725 1.00 0.00 C ATOM 696 CE1 TYR A 45 5.646 11.713 1.329 1.00 0.00 C ATOM 697 CE2 TYR A 45 5.561 11.657 3.720 1.00 0.00 C ATOM 698 CZ TYR A 45 5.890 11.062 2.520 1.00 0.00 C ATOM 699 OH TYR A 45 6.465 9.812 2.511 1.00 0.00 O ATOM 0 H TYR A 45 3.342 14.922 0.143 1.00 0.00 H new ATOM 0 HA TYR A 45 2.092 14.194 2.665 1.00 0.00 H new ATOM 0 HB2 TYR A 45 4.662 15.620 1.890 1.00 0.00 H new ATOM 0 HB3 TYR A 45 4.168 15.379 3.554 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.881 13.477 0.409 1.00 0.00 H new ATOM 0 HD2 TYR A 45 4.726 13.375 4.666 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.904 11.244 0.391 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.754 11.145 4.651 1.00 0.00 H new ATOM 0 HH TYR A 45 6.570 9.494 3.432 1.00 0.00 H new ATOM 709 N GLU A 46 1.801 17.130 1.400 1.00 0.00 N ATOM 710 CA GLU A 46 1.204 18.450 1.570 1.00 0.00 C ATOM 711 C GLU A 46 -0.312 18.347 1.708 1.00 0.00 C ATOM 712 O GLU A 46 -0.949 19.206 2.317 1.00 0.00 O ATOM 713 CB GLU A 46 1.559 19.351 0.386 1.00 0.00 C ATOM 714 CG GLU A 46 1.042 20.773 0.526 1.00 0.00 C ATOM 715 CD GLU A 46 1.109 21.549 -0.774 1.00 0.00 C ATOM 716 OE1 GLU A 46 2.208 21.627 -1.362 1.00 0.00 O ATOM 717 OE2 GLU A 46 0.063 22.080 -1.204 1.00 0.00 O ATOM 0 H GLU A 46 2.048 16.899 0.438 1.00 0.00 H new ATOM 0 HA GLU A 46 1.606 18.888 2.484 1.00 0.00 H new ATOM 0 HB2 GLU A 46 2.643 19.377 0.272 1.00 0.00 H new ATOM 0 HB3 GLU A 46 1.153 18.914 -0.526 1.00 0.00 H new ATOM 0 HG2 GLU A 46 0.010 20.747 0.877 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.624 21.294 1.286 1.00 0.00 H new ATOM 724 N GLU A 47 -0.882 17.290 1.138 1.00 0.00 N ATOM 725 CA GLU A 47 -2.323 17.076 1.196 1.00 0.00 C ATOM 726 C GLU A 47 -2.668 15.962 2.180 1.00 0.00 C ATOM 727 O GLU A 47 -3.536 16.122 3.038 1.00 0.00 O ATOM 728 CB GLU A 47 -2.867 16.732 -0.192 1.00 0.00 C ATOM 729 CG GLU A 47 -2.974 17.931 -1.118 1.00 0.00 C ATOM 730 CD GLU A 47 -3.465 19.176 -0.406 1.00 0.00 C ATOM 731 OE1 GLU A 47 -4.581 19.138 0.153 1.00 0.00 O ATOM 732 OE2 GLU A 47 -2.734 20.189 -0.408 1.00 0.00 O ATOM 0 H GLU A 47 -0.368 16.569 0.631 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.788 18.000 1.541 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.220 15.985 -0.652 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.852 16.278 -0.085 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.998 18.131 -1.561 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.653 17.694 -1.937 1.00 0.00 H new ATOM 739 N GLY A 48 -1.982 14.830 2.049 1.00 0.00 N ATOM 740 CA GLY A 48 -2.230 13.706 2.932 1.00 0.00 C ATOM 741 C GLY A 48 -2.754 12.491 2.191 1.00 0.00 C ATOM 742 O GLY A 48 -3.431 11.644 2.773 1.00 0.00 O ATOM 0 H GLY A 48 -1.259 14.672 1.347 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.307 13.443 3.448 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.950 14.000 3.696 1.00 0.00 H new ATOM 746 N LYS A 49 -2.442 12.407 0.902 1.00 0.00 N ATOM 747 CA LYS A 49 -2.885 11.288 0.079 1.00 0.00 C ATOM 748 C LYS A 49 -1.712 10.668 -0.673 1.00 0.00 C ATOM 749 O LYS A 49 -0.587 11.162 -0.604 1.00 0.00 O ATOM 750 CB LYS A 49 -3.954 11.751 -0.914 1.00 0.00 C ATOM 751 CG LYS A 49 -3.543 12.967 -1.726 1.00 0.00 C ATOM 752 CD LYS A 49 -4.336 13.067 -3.019 1.00 0.00 C ATOM 753 CE LYS A 49 -3.647 13.976 -4.026 1.00 0.00 C ATOM 754 NZ LYS A 49 -4.304 13.923 -5.361 1.00 0.00 N ATOM 0 H LYS A 49 -1.884 13.101 0.405 1.00 0.00 H new ATOM 0 HA LYS A 49 -3.312 10.532 0.737 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.186 10.931 -1.594 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.869 11.981 -0.369 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -3.695 13.870 -1.134 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -2.479 12.911 -1.954 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.460 12.073 -3.449 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.335 13.449 -2.806 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.658 15.001 -3.656 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -2.602 13.683 -4.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.968 14.715 -5.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.069 13.024 -5.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.335 13.993 -5.244 1.00 0.00 H new ATOM 768 N MET A 50 -1.983 9.583 -1.392 1.00 0.00 N ATOM 769 CA MET A 50 -0.950 8.897 -2.159 1.00 0.00 C ATOM 770 C MET A 50 -1.556 8.154 -3.345 1.00 0.00 C ATOM 771 O MET A 50 -2.630 7.560 -3.235 1.00 0.00 O ATOM 772 CB MET A 50 -0.186 7.919 -1.265 1.00 0.00 C ATOM 773 CG MET A 50 -1.028 7.338 -0.141 1.00 0.00 C ATOM 774 SD MET A 50 -0.255 5.907 0.637 1.00 0.00 S ATOM 775 CE MET A 50 -1.548 4.681 0.451 1.00 0.00 C ATOM 0 H MET A 50 -2.909 9.160 -1.459 1.00 0.00 H new ATOM 0 HA MET A 50 -0.257 9.647 -2.540 1.00 0.00 H new ATOM 0 HB2 MET A 50 0.199 7.104 -1.878 1.00 0.00 H new ATOM 0 HB3 MET A 50 0.676 8.430 -0.836 1.00 0.00 H new ATOM 0 HG2 MET A 50 -1.202 8.107 0.612 1.00 0.00 H new ATOM 0 HG3 MET A 50 -2.003 7.051 -0.534 1.00 0.00 H new ATOM 0 HE1 MET A 50 -1.170 3.705 0.755 1.00 0.00 H new ATOM 0 HE2 MET A 50 -2.399 4.951 1.077 1.00 0.00 H new ATOM 0 HE3 MET A 50 -1.863 4.640 -0.592 1.00 0.00 H new ATOM 785 N LEU A 51 -0.863 8.190 -4.477 1.00 0.00 N ATOM 786 CA LEU A 51 -1.334 7.519 -5.684 1.00 0.00 C ATOM 787 C LEU A 51 -1.052 6.022 -5.620 1.00 0.00 C ATOM 788 O LEU A 51 0.080 5.583 -5.825 1.00 0.00 O ATOM 789 CB LEU A 51 -0.666 8.123 -6.921 1.00 0.00 C ATOM 790 CG LEU A 51 -1.463 8.037 -8.223 1.00 0.00 C ATOM 791 CD1 LEU A 51 -0.588 8.415 -9.409 1.00 0.00 C ATOM 792 CD2 LEU A 51 -2.038 6.641 -8.405 1.00 0.00 C ATOM 0 H LEU A 51 0.027 8.676 -4.585 1.00 0.00 H new ATOM 0 HA LEU A 51 -2.412 7.664 -5.753 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.452 9.172 -6.718 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.292 7.626 -7.071 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.291 8.744 -8.168 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.171 8.348 -10.327 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.225 9.435 -9.283 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.260 7.733 -9.468 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.602 6.598 -9.337 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.226 5.915 -8.439 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.699 6.408 -7.570 1.00 0.00 H new ATOM 804 N VAL A 52 -2.089 5.240 -5.337 1.00 0.00 N ATOM 805 CA VAL A 52 -1.954 3.791 -5.249 1.00 0.00 C ATOM 806 C VAL A 52 -2.445 3.116 -6.525 1.00 0.00 C ATOM 807 O VAL A 52 -3.467 3.503 -7.091 1.00 0.00 O ATOM 808 CB VAL A 52 -2.736 3.226 -4.049 1.00 0.00 C ATOM 809 CG1 VAL A 52 -4.207 3.601 -4.145 1.00 0.00 C ATOM 810 CG2 VAL A 52 -2.566 1.717 -3.965 1.00 0.00 C ATOM 0 H VAL A 52 -3.033 5.586 -5.165 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.893 3.579 -5.114 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.333 3.665 -3.136 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.743 3.193 -3.288 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.306 4.686 -4.152 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.627 3.193 -5.064 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.125 1.335 -3.111 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.941 1.257 -4.880 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -1.510 1.476 -3.844 1.00 0.00 H new ATOM 820 N HIS A 53 -1.709 2.103 -6.972 1.00 0.00 N ATOM 821 CA HIS A 53 -2.070 1.371 -8.181 1.00 0.00 C ATOM 822 C HIS A 53 -2.712 0.031 -7.834 1.00 0.00 C ATOM 823 O HIS A 53 -2.309 -0.633 -6.879 1.00 0.00 O ATOM 824 CB HIS A 53 -0.835 1.147 -9.055 1.00 0.00 C ATOM 825 CG HIS A 53 -0.884 -0.124 -9.846 1.00 0.00 C ATOM 826 ND1 HIS A 53 -1.533 -0.232 -11.058 1.00 0.00 N ATOM 827 CD2 HIS A 53 -0.357 -1.345 -9.592 1.00 0.00 C ATOM 828 CE1 HIS A 53 -1.405 -1.464 -11.515 1.00 0.00 C ATOM 829 NE2 HIS A 53 -0.695 -2.160 -10.644 1.00 0.00 N ATOM 0 H HIS A 53 -0.860 1.771 -6.515 1.00 0.00 H new ATOM 0 HA HIS A 53 -2.794 1.968 -8.735 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.727 1.988 -9.740 1.00 0.00 H new ATOM 0 HB3 HIS A 53 0.052 1.137 -8.421 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.221 -1.626 -8.724 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.811 -1.839 -12.443 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -0.440 -3.143 -10.738 1.00 0.00 H new ATOM 1005 N GLU A 63 -5.699 4.922 -8.311 1.00 0.00 N ATOM 1006 CA GLU A 63 -6.467 5.969 -7.648 1.00 0.00 C ATOM 1007 C GLU A 63 -5.788 6.405 -6.353 1.00 0.00 C ATOM 1008 O GLU A 63 -5.236 5.582 -5.622 1.00 0.00 O ATOM 1009 CB GLU A 63 -7.887 5.482 -7.353 1.00 0.00 C ATOM 1010 CG GLU A 63 -8.750 6.512 -6.644 1.00 0.00 C ATOM 1011 CD GLU A 63 -9.508 7.402 -7.609 1.00 0.00 C ATOM 1012 OE1 GLU A 63 -10.589 6.986 -8.074 1.00 0.00 O ATOM 1013 OE2 GLU A 63 -9.019 8.514 -7.900 1.00 0.00 O ATOM 0 HA GLU A 63 -6.517 6.827 -8.319 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -8.368 5.201 -8.290 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -7.833 4.582 -6.740 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -9.460 6.000 -5.994 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -8.120 7.130 -6.004 1.00 0.00 H new ATOM 1020 N TRP A 64 -5.832 7.703 -6.077 1.00 0.00 N ATOM 1021 CA TRP A 64 -5.220 8.249 -4.871 1.00 0.00 C ATOM 1022 C TRP A 64 -6.021 7.863 -3.632 1.00 0.00 C ATOM 1023 O TRP A 64 -7.238 8.047 -3.586 1.00 0.00 O ATOM 1024 CB TRP A 64 -5.116 9.772 -4.971 1.00 0.00 C ATOM 1025 CG TRP A 64 -4.148 10.233 -6.019 1.00 0.00 C ATOM 1026 CD1 TRP A 64 -4.365 10.292 -7.366 1.00 0.00 C ATOM 1027 CD2 TRP A 64 -2.810 10.697 -5.805 1.00 0.00 C ATOM 1028 NE1 TRP A 64 -3.242 10.765 -8.002 1.00 0.00 N ATOM 1029 CE2 TRP A 64 -2.275 11.021 -7.067 1.00 0.00 C ATOM 1030 CE3 TRP A 64 -2.013 10.872 -4.670 1.00 0.00 C ATOM 1031 CZ2 TRP A 64 -0.980 11.509 -7.223 1.00 0.00 C ATOM 1032 CZ3 TRP A 64 -0.729 11.356 -4.827 1.00 0.00 C ATOM 1033 CH2 TRP A 64 -0.223 11.670 -6.095 1.00 0.00 C ATOM 0 H TRP A 64 -6.285 8.397 -6.672 1.00 0.00 H new ATOM 0 HA TRP A 64 -4.218 7.829 -4.780 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -6.101 10.183 -5.191 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -4.812 10.173 -4.004 1.00 0.00 H new ATOM 0 HD1 TRP A 64 -5.283 10.009 -7.859 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -3.145 10.903 -9.008 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -2.394 10.633 -3.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -0.587 11.752 -8.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -0.104 11.495 -3.957 1.00 0.00 H new ATOM 0 HH2 TRP A 64 0.785 12.047 -6.184 1.00 0.00 H new ATOM 1044 N ILE A 65 -5.331 7.329 -2.630 1.00 0.00 N ATOM 1045 CA ILE A 65 -5.980 6.919 -1.390 1.00 0.00 C ATOM 1046 C ILE A 65 -5.296 7.545 -0.179 1.00 0.00 C ATOM 1047 O ILE A 65 -4.074 7.491 -0.046 1.00 0.00 O ATOM 1048 CB ILE A 65 -5.975 5.386 -1.233 1.00 0.00 C ATOM 1049 CG1 ILE A 65 -6.768 4.733 -2.366 1.00 0.00 C ATOM 1050 CG2 ILE A 65 -6.550 4.991 0.119 1.00 0.00 C ATOM 1051 CD1 ILE A 65 -6.833 3.225 -2.267 1.00 0.00 C ATOM 0 H ILE A 65 -4.324 7.170 -2.652 1.00 0.00 H new ATOM 0 HA ILE A 65 -7.011 7.268 -1.442 1.00 0.00 H new ATOM 0 HB ILE A 65 -4.945 5.033 -1.286 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -7.782 5.133 -2.366 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -6.317 5.007 -3.320 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -6.540 3.905 0.215 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -5.947 5.431 0.913 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -7.575 5.353 0.198 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -7.411 2.830 -3.103 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -5.824 2.815 -2.297 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -7.312 2.942 -1.329 1.00 0.00 H new ATOM 1063 N TYR A 66 -6.094 8.138 0.702 1.00 0.00 N ATOM 1064 CA TYR A 66 -5.567 8.775 1.903 1.00 0.00 C ATOM 1065 C TYR A 66 -4.748 7.788 2.729 1.00 0.00 C ATOM 1066 O TYR A 66 -5.279 6.806 3.247 1.00 0.00 O ATOM 1067 CB TYR A 66 -6.709 9.341 2.748 1.00 0.00 C ATOM 1068 CG TYR A 66 -7.305 10.613 2.187 1.00 0.00 C ATOM 1069 CD1 TYR A 66 -6.491 11.638 1.722 1.00 0.00 C ATOM 1070 CD2 TYR A 66 -8.682 10.789 2.123 1.00 0.00 C ATOM 1071 CE1 TYR A 66 -7.031 12.802 1.209 1.00 0.00 C ATOM 1072 CE2 TYR A 66 -9.231 11.948 1.611 1.00 0.00 C ATOM 1073 CZ TYR A 66 -8.402 12.952 1.155 1.00 0.00 C ATOM 1074 OH TYR A 66 -8.944 14.109 0.645 1.00 0.00 O ATOM 0 H TYR A 66 -7.108 8.191 0.607 1.00 0.00 H new ATOM 0 HA TYR A 66 -4.914 9.591 1.594 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -7.494 8.589 2.834 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -6.342 9.535 3.756 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -5.418 11.523 1.762 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -9.334 10.006 2.480 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -6.384 13.590 0.852 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -10.303 12.068 1.568 1.00 0.00 H new ATOM 0 HH TYR A 66 -9.922 14.054 0.677 1.00 0.00 H new ATOM 1084 N TRP A 67 -3.453 8.057 2.847 1.00 0.00 N ATOM 1085 CA TRP A 67 -2.560 7.194 3.611 1.00 0.00 C ATOM 1086 C TRP A 67 -2.998 7.111 5.069 1.00 0.00 C ATOM 1087 O TRP A 67 -2.480 6.300 5.837 1.00 0.00 O ATOM 1088 CB TRP A 67 -1.123 7.710 3.526 1.00 0.00 C ATOM 1089 CG TRP A 67 -0.978 9.139 3.954 1.00 0.00 C ATOM 1090 CD1 TRP A 67 -1.987 10.023 4.210 1.00 0.00 C ATOM 1091 CD2 TRP A 67 0.246 9.849 4.173 1.00 0.00 C ATOM 1092 NE1 TRP A 67 -1.463 11.240 4.575 1.00 0.00 N ATOM 1093 CE2 TRP A 67 -0.096 11.159 4.561 1.00 0.00 C ATOM 1094 CE3 TRP A 67 1.597 9.504 4.081 1.00 0.00 C ATOM 1095 CZ2 TRP A 67 0.865 12.123 4.854 1.00 0.00 C ATOM 1096 CZ3 TRP A 67 2.549 10.462 4.372 1.00 0.00 C ATOM 1097 CH2 TRP A 67 2.180 11.758 4.756 1.00 0.00 C ATOM 0 H TRP A 67 -2.998 8.866 2.423 1.00 0.00 H new ATOM 0 HA TRP A 67 -2.606 6.194 3.180 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -0.483 7.085 4.149 1.00 0.00 H new ATOM 0 HB3 TRP A 67 -0.768 7.608 2.501 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -3.041 9.799 4.136 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -2.005 12.070 4.817 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.891 8.507 3.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 0.583 13.123 5.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 3.596 10.207 4.302 1.00 0.00 H new ATOM 0 HH2 TRP A 67 2.949 12.483 4.979 1.00 0.00 H new ATOM 1108 N ASP A 68 -3.954 7.953 5.444 1.00 0.00 N ATOM 1109 CA ASP A 68 -4.463 7.973 6.810 1.00 0.00 C ATOM 1110 C ASP A 68 -5.867 7.381 6.876 1.00 0.00 C ATOM 1111 O ASP A 68 -6.620 7.646 7.814 1.00 0.00 O ATOM 1112 CB ASP A 68 -4.473 9.404 7.352 1.00 0.00 C ATOM 1113 CG ASP A 68 -5.583 10.243 6.750 1.00 0.00 C ATOM 1114 OD1 ASP A 68 -5.369 10.816 5.662 1.00 0.00 O ATOM 1115 OD2 ASP A 68 -6.665 10.327 7.368 1.00 0.00 O ATOM 0 H ASP A 68 -4.392 8.631 4.821 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.802 7.364 7.427 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -4.588 9.378 8.436 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -3.512 9.875 7.144 1.00 0.00 H new ATOM 1120 N SER A 69 -6.213 6.579 5.875 1.00 0.00 N ATOM 1121 CA SER A 69 -7.529 5.953 5.816 1.00 0.00 C ATOM 1122 C SER A 69 -7.547 4.652 6.613 1.00 0.00 C ATOM 1123 O SER A 69 -8.597 4.212 7.080 1.00 0.00 O ATOM 1124 CB SER A 69 -7.924 5.681 4.364 1.00 0.00 C ATOM 1125 OG SER A 69 -9.331 5.714 4.202 1.00 0.00 O ATOM 0 H SER A 69 -5.600 6.347 5.093 1.00 0.00 H new ATOM 0 HA SER A 69 -8.251 6.640 6.258 1.00 0.00 H new ATOM 0 HB2 SER A 69 -7.463 6.424 3.713 1.00 0.00 H new ATOM 0 HB3 SER A 69 -7.542 4.707 4.057 1.00 0.00 H new ATOM 0 HG SER A 69 -9.549 6.016 3.295 1.00 0.00 H new ATOM 1131 N ASN A 70 -6.377 4.041 6.763 1.00 0.00 N ATOM 1132 CA ASN A 70 -6.257 2.789 7.502 1.00 0.00 C ATOM 1133 C ASN A 70 -6.997 1.663 6.788 1.00 0.00 C ATOM 1134 O ASN A 70 -7.453 0.709 7.418 1.00 0.00 O ATOM 1135 CB ASN A 70 -6.806 2.956 8.921 1.00 0.00 C ATOM 1136 CG ASN A 70 -6.144 4.099 9.666 1.00 0.00 C ATOM 1137 OD1 ASN A 70 -5.806 5.126 9.077 1.00 0.00 O ATOM 1138 ND2 ASN A 70 -5.955 3.924 10.969 1.00 0.00 N ATOM 0 H ASN A 70 -5.498 4.392 6.383 1.00 0.00 H new ATOM 0 HA ASN A 70 -5.200 2.528 7.556 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -7.881 3.131 8.874 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -6.658 2.030 9.476 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -5.514 4.658 11.523 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -6.251 3.056 11.415 1.00 0.00 H new ATOM 1145 N ARG A 71 -7.111 1.780 5.469 1.00 0.00 N ATOM 1146 CA ARG A 71 -7.796 0.772 4.668 1.00 0.00 C ATOM 1147 C ARG A 71 -6.797 -0.050 3.859 1.00 0.00 C ATOM 1148 O ARG A 71 -7.160 -0.694 2.874 1.00 0.00 O ATOM 1149 CB ARG A 71 -8.806 1.435 3.730 1.00 0.00 C ATOM 1150 CG ARG A 71 -9.795 2.342 4.443 1.00 0.00 C ATOM 1151 CD ARG A 71 -10.504 3.269 3.467 1.00 0.00 C ATOM 1152 NE ARG A 71 -11.469 4.135 4.139 1.00 0.00 N ATOM 1153 CZ ARG A 71 -12.469 4.745 3.512 1.00 0.00 C ATOM 1154 NH1 ARG A 71 -12.634 4.584 2.206 1.00 0.00 N ATOM 1155 NH2 ARG A 71 -13.307 5.518 4.192 1.00 0.00 N ATOM 0 H ARG A 71 -6.738 2.563 4.932 1.00 0.00 H new ATOM 0 HA ARG A 71 -8.326 0.103 5.346 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -8.267 2.016 2.982 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -9.356 0.660 3.196 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -10.531 1.736 4.971 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -9.272 2.934 5.194 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -9.767 3.882 2.948 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -11.015 2.675 2.709 1.00 0.00 H new ATOM 0 HE ARG A 71 -11.370 4.279 5.144 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -11.992 3.991 1.680 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -13.403 5.054 1.727 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -13.183 5.644 5.197 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -14.074 5.986 3.710 1.00 0.00 H new ATOM 1169 N LEU A 72 -5.538 -0.023 4.281 1.00 0.00 N ATOM 1170 CA LEU A 72 -4.485 -0.766 3.596 1.00 0.00 C ATOM 1171 C LEU A 72 -3.847 -1.792 4.527 1.00 0.00 C ATOM 1172 O LEU A 72 -3.738 -1.566 5.733 1.00 0.00 O ATOM 1173 CB LEU A 72 -3.418 0.194 3.068 1.00 0.00 C ATOM 1174 CG LEU A 72 -3.926 1.528 2.521 1.00 0.00 C ATOM 1175 CD1 LEU A 72 -2.887 2.619 2.725 1.00 0.00 C ATOM 1176 CD2 LEU A 72 -4.285 1.399 1.048 1.00 0.00 C ATOM 0 H LEU A 72 -5.221 0.505 5.094 1.00 0.00 H new ATOM 0 HA LEU A 72 -4.936 -1.296 2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -2.713 0.399 3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -2.862 -0.311 2.278 1.00 0.00 H new ATOM 0 HG LEU A 72 -4.826 1.805 3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -3.266 3.561 2.329 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -2.680 2.730 3.789 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -1.969 2.350 2.203 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -4.645 2.358 0.676 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -3.402 1.099 0.483 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -5.066 0.648 0.928 1.00 0.00 H new ATOM 1188 N ARG A 73 -3.426 -2.917 3.960 1.00 0.00 N ATOM 1189 CA ARG A 73 -2.798 -3.977 4.740 1.00 0.00 C ATOM 1190 C ARG A 73 -1.392 -4.271 4.224 1.00 0.00 C ATOM 1191 O ARG A 73 -1.081 -4.072 3.050 1.00 0.00 O ATOM 1192 CB ARG A 73 -3.647 -5.248 4.690 1.00 0.00 C ATOM 1193 CG ARG A 73 -5.137 -4.992 4.846 1.00 0.00 C ATOM 1194 CD ARG A 73 -5.840 -6.170 5.501 1.00 0.00 C ATOM 1195 NE ARG A 73 -5.970 -7.305 4.592 1.00 0.00 N ATOM 1196 CZ ARG A 73 -6.323 -8.524 4.983 1.00 0.00 C ATOM 1197 NH1 ARG A 73 -6.581 -8.765 6.261 1.00 0.00 N ATOM 1198 NH2 ARG A 73 -6.420 -9.506 4.095 1.00 0.00 N ATOM 0 H ARG A 73 -3.508 -3.118 2.963 1.00 0.00 H new ATOM 0 HA ARG A 73 -2.724 -3.638 5.773 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -3.471 -5.755 3.741 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -3.319 -5.925 5.479 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -5.292 -4.095 5.446 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -5.579 -4.802 3.868 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -5.284 -6.477 6.387 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -6.829 -5.860 5.837 1.00 0.00 H new ATOM 0 HE ARG A 73 -5.779 -7.153 3.602 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -6.509 -8.013 6.946 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -6.852 -9.702 6.559 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -6.223 -9.325 3.111 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -6.691 -10.442 4.397 1.00 0.00 H new ATOM 1212 N PRO A 74 -0.521 -4.755 5.122 1.00 0.00 N ATOM 1213 CA PRO A 74 0.865 -5.086 4.781 1.00 0.00 C ATOM 1214 C PRO A 74 0.963 -6.312 3.880 1.00 0.00 C ATOM 1215 O PRO A 74 0.973 -7.448 4.357 1.00 0.00 O ATOM 1216 CB PRO A 74 1.507 -5.371 6.142 1.00 0.00 C ATOM 1217 CG PRO A 74 0.375 -5.791 7.014 1.00 0.00 C ATOM 1218 CD PRO A 74 -0.824 -5.017 6.540 1.00 0.00 C ATOM 0 HA PRO A 74 1.350 -4.284 4.225 1.00 0.00 H new ATOM 0 HB2 PRO A 74 2.261 -6.154 6.068 1.00 0.00 H new ATOM 0 HB3 PRO A 74 2.005 -4.486 6.538 1.00 0.00 H new ATOM 0 HG2 PRO A 74 0.201 -6.864 6.938 1.00 0.00 H new ATOM 0 HG3 PRO A 74 0.589 -5.576 8.061 1.00 0.00 H new ATOM 0 HD2 PRO A 74 -1.744 -5.590 6.655 1.00 0.00 H new ATOM 0 HD3 PRO A 74 -0.953 -4.092 7.101 1.00 0.00 H new ATOM 1226 N LEU A 75 1.037 -6.076 2.574 1.00 0.00 N ATOM 1227 CA LEU A 75 1.135 -7.162 1.605 1.00 0.00 C ATOM 1228 C LEU A 75 2.369 -8.019 1.870 1.00 0.00 C ATOM 1229 O LEU A 75 3.448 -7.499 2.148 1.00 0.00 O ATOM 1230 CB LEU A 75 1.186 -6.599 0.183 1.00 0.00 C ATOM 1231 CG LEU A 75 1.373 -7.623 -0.937 1.00 0.00 C ATOM 1232 CD1 LEU A 75 0.080 -8.383 -1.187 1.00 0.00 C ATOM 1233 CD2 LEU A 75 1.847 -6.938 -2.211 1.00 0.00 C ATOM 0 H LEU A 75 1.031 -5.143 2.162 1.00 0.00 H new ATOM 0 HA LEU A 75 0.251 -7.790 1.709 1.00 0.00 H new ATOM 0 HB2 LEU A 75 0.262 -6.051 -0.003 1.00 0.00 H new ATOM 0 HB3 LEU A 75 2.001 -5.877 0.128 1.00 0.00 H new ATOM 0 HG LEU A 75 2.135 -8.338 -0.627 1.00 0.00 H new ATOM 0 HD11 LEU A 75 0.233 -9.107 -1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -0.217 -8.905 -0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -0.704 -7.683 -1.476 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.975 -7.681 -2.998 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.107 -6.201 -2.525 1.00 0.00 H new ATOM 0 HD23 LEU A 75 2.798 -6.440 -2.024 1.00 0.00 H new