USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 474 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 61 GLN :FLIP amide:sc= -0.128 F(o=-13,f=-9.8) USER MOD Set 1.2: A 64 HIS : no HE2:sc= -9.71! C(o=-9.8!,f=-16!) USER MOD Set 2.1: A 27 ASN :FLIP amide:sc= -4.12! C(o=-9.7!,f=-7.4!) USER MOD Set 2.2: A 38 LYS NZ :NH3+ -140:sc= -3.31! (180deg=-2.54!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -1.43 USER MOD Single : A 13 MET CE :methyl 169:sc= -2.36 (180deg=-2.44!) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.473 F(o=-1,f=-0.47) USER MOD Single : A 19 THR OG1 : rot 170:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0264 USER MOD Single : A 24 LYS NZ :NH3+ 137:sc= -0.781! (180deg=-1.87!) USER MOD Single : A 31 LYS NZ :NH3+ 148:sc= -1.48 (180deg=-3.52!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -170:sc= -4.27! (180deg=-4.9!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 162:sc= -0.0144 (180deg=-0.162) USER MOD Single : A 49 LYS NZ :NH3+ -166:sc= -0.615 (180deg=-0.961) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 -5.118 -6.025 15.340 1.00 0.00 N ATOM 108 CA ALA A 8 -5.170 -4.764 14.586 1.00 0.00 C ATOM 109 C ALA A 8 -3.977 -4.548 13.662 1.00 0.00 C ATOM 110 O ALA A 8 -3.002 -5.300 13.675 1.00 0.00 O ATOM 111 CB ALA A 8 -5.332 -3.580 15.520 1.00 0.00 C ATOM 0 HA ALA A 8 -6.046 -4.844 13.942 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.368 -2.659 14.938 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.257 -3.687 16.086 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.488 -3.541 16.208 1.00 0.00 H new ATOM 117 N THR A 9 -4.100 -3.505 12.838 1.00 0.00 N ATOM 118 CA THR A 9 -3.084 -3.138 11.854 1.00 0.00 C ATOM 119 C THR A 9 -2.495 -1.756 12.153 1.00 0.00 C ATOM 120 O THR A 9 -3.218 -0.829 12.508 1.00 0.00 O ATOM 121 CB THR A 9 -3.726 -3.129 10.466 1.00 0.00 C ATOM 122 OG1 THR A 9 -4.925 -3.884 10.461 1.00 0.00 O ATOM 123 CG2 THR A 9 -2.837 -3.685 9.385 1.00 0.00 C ATOM 0 H THR A 9 -4.913 -2.889 12.836 1.00 0.00 H new ATOM 0 HA THR A 9 -2.274 -3.866 11.897 1.00 0.00 H new ATOM 0 HB THR A 9 -3.916 -2.078 10.250 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.320 -3.864 9.565 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.359 -3.646 8.429 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.924 -3.093 9.324 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.583 -4.719 9.618 1.00 0.00 H new ATOM 131 N THR A 10 -1.180 -1.623 11.997 1.00 0.00 N ATOM 132 CA THR A 10 -0.494 -0.360 12.232 1.00 0.00 C ATOM 133 C THR A 10 -0.899 0.651 11.191 1.00 0.00 C ATOM 134 O THR A 10 -1.269 0.285 10.074 1.00 0.00 O ATOM 135 CB THR A 10 1.023 -0.564 12.202 1.00 0.00 C ATOM 136 OG1 THR A 10 1.358 -1.722 11.457 1.00 0.00 O ATOM 137 CG2 THR A 10 1.634 -0.712 13.579 1.00 0.00 C ATOM 0 H THR A 10 -0.566 -2.383 11.706 1.00 0.00 H new ATOM 0 HA THR A 10 -0.777 0.012 13.217 1.00 0.00 H new ATOM 0 HB THR A 10 1.427 0.336 11.738 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.331 -1.835 11.448 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.711 -0.853 13.486 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.435 0.186 14.164 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.197 -1.575 14.080 1.00 0.00 H new ATOM 145 N ALA A 11 -0.809 1.927 11.544 1.00 0.00 N ATOM 146 CA ALA A 11 -1.146 2.980 10.614 1.00 0.00 C ATOM 147 C ALA A 11 -0.495 2.669 9.281 1.00 0.00 C ATOM 148 O ALA A 11 -1.112 2.776 8.220 1.00 0.00 O ATOM 149 CB ALA A 11 -0.674 4.322 11.146 1.00 0.00 C ATOM 0 H ALA A 11 -0.507 2.250 12.463 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.227 3.036 10.487 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.934 5.107 10.436 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.156 4.524 12.103 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.407 4.300 11.282 1.00 0.00 H new ATOM 155 N PHE A 12 0.773 2.288 9.361 1.00 0.00 N ATOM 156 CA PHE A 12 1.578 1.958 8.191 1.00 0.00 C ATOM 157 C PHE A 12 1.099 0.693 7.494 1.00 0.00 C ATOM 158 O PHE A 12 1.139 0.592 6.271 1.00 0.00 O ATOM 159 CB PHE A 12 3.023 1.743 8.636 1.00 0.00 C ATOM 160 CG PHE A 12 4.023 1.756 7.513 1.00 0.00 C ATOM 161 CD1 PHE A 12 4.007 0.769 6.541 1.00 0.00 C ATOM 162 CD2 PHE A 12 4.982 2.753 7.434 1.00 0.00 C ATOM 163 CE1 PHE A 12 4.927 0.777 5.510 1.00 0.00 C ATOM 164 CE2 PHE A 12 5.905 2.766 6.407 1.00 0.00 C ATOM 165 CZ PHE A 12 5.877 1.778 5.443 1.00 0.00 C ATOM 0 H PHE A 12 1.275 2.198 10.244 1.00 0.00 H new ATOM 0 HA PHE A 12 1.490 2.785 7.486 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.289 2.519 9.354 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.092 0.789 9.158 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.267 -0.016 6.590 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.008 3.529 8.185 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.904 0.002 4.758 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.648 3.548 6.358 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.597 1.788 4.638 1.00 0.00 H new ATOM 175 N MET A 13 0.689 -0.284 8.277 1.00 0.00 N ATOM 176 CA MET A 13 0.254 -1.544 7.727 1.00 0.00 C ATOM 177 C MET A 13 -1.093 -1.387 7.070 1.00 0.00 C ATOM 178 O MET A 13 -1.269 -1.734 5.902 1.00 0.00 O ATOM 179 CB MET A 13 0.195 -2.612 8.819 1.00 0.00 C ATOM 180 CG MET A 13 1.491 -3.390 8.978 1.00 0.00 C ATOM 181 SD MET A 13 1.456 -4.981 8.128 1.00 0.00 S ATOM 182 CE MET A 13 0.452 -4.584 6.698 1.00 0.00 C ATOM 0 H MET A 13 0.649 -0.226 9.295 1.00 0.00 H new ATOM 0 HA MET A 13 0.974 -1.863 6.974 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.053 -2.136 9.768 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.612 -3.309 8.591 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.318 -2.794 8.591 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.684 -3.553 10.038 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.500 -5.404 5.981 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.582 -4.434 7.009 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.826 -3.672 6.232 1.00 0.00 H new ATOM 192 N LEU A 14 -2.055 -0.886 7.826 1.00 0.00 N ATOM 193 CA LEU A 14 -3.389 -0.718 7.306 1.00 0.00 C ATOM 194 C LEU A 14 -3.393 0.136 6.047 1.00 0.00 C ATOM 195 O LEU A 14 -4.204 -0.083 5.146 1.00 0.00 O ATOM 196 CB LEU A 14 -4.333 -0.211 8.423 1.00 0.00 C ATOM 197 CG LEU A 14 -4.825 1.260 8.448 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.291 1.961 9.674 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.459 2.085 7.234 1.00 0.00 C ATOM 0 H LEU A 14 -1.933 -0.592 8.795 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.780 -1.684 6.987 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.220 -0.844 8.403 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.831 -0.396 9.373 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.913 1.187 8.456 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.641 2.993 9.684 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.645 1.449 10.569 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.201 1.947 9.655 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.849 3.096 7.350 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.374 2.124 7.134 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.890 1.630 6.342 1.00 0.00 H new ATOM 211 N TRP A 15 -2.475 1.099 5.968 1.00 0.00 N ATOM 212 CA TRP A 15 -2.393 1.953 4.795 1.00 0.00 C ATOM 213 C TRP A 15 -1.683 1.201 3.703 1.00 0.00 C ATOM 214 O TRP A 15 -2.138 1.158 2.563 1.00 0.00 O ATOM 215 CB TRP A 15 -1.656 3.266 5.094 1.00 0.00 C ATOM 216 CG TRP A 15 -0.886 3.800 3.914 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.292 4.754 3.022 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.422 3.396 3.498 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.310 4.967 2.078 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.751 4.137 2.347 1.00 0.00 C ATOM 221 CE3 TRP A 15 1.348 2.475 3.988 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.978 3.969 1.690 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.545 2.324 3.325 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.837 3.062 2.204 1.00 0.00 C ATOM 0 H TRP A 15 -1.788 1.302 6.694 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.404 2.215 4.484 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.379 4.015 5.416 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.969 3.108 5.926 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.243 5.266 3.053 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.363 5.632 1.306 1.00 0.00 H new ATOM 0 HE3 TRP A 15 1.130 1.892 4.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.226 4.542 0.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 3.268 1.612 3.693 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.788 2.912 1.716 1.00 0.00 H new ATOM 235 N LEU A 16 -0.579 0.576 4.069 1.00 0.00 N ATOM 236 CA LEU A 16 0.172 -0.202 3.116 1.00 0.00 C ATOM 237 C LEU A 16 -0.669 -1.352 2.627 1.00 0.00 C ATOM 238 O LEU A 16 -0.370 -1.954 1.625 1.00 0.00 O ATOM 239 CB LEU A 16 1.455 -0.760 3.710 1.00 0.00 C ATOM 240 CG LEU A 16 2.286 -1.534 2.694 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.781 -0.588 1.628 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.454 -2.244 3.359 1.00 0.00 C ATOM 0 H LEU A 16 -0.190 0.594 5.012 1.00 0.00 H new ATOM 0 HA LEU A 16 0.437 0.465 2.295 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.051 0.060 4.112 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.209 -1.415 4.546 1.00 0.00 H new ATOM 0 HG LEU A 16 1.656 -2.298 2.239 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.376 -1.139 0.900 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.930 -0.127 1.127 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.395 0.187 2.086 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.026 -2.787 2.606 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.097 -1.510 3.845 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.077 -2.945 4.104 1.00 0.00 H new ATOM 254 N ASN A 17 -1.721 -1.657 3.346 1.00 0.00 N ATOM 255 CA ASN A 17 -2.599 -2.740 2.990 1.00 0.00 C ATOM 256 C ASN A 17 -3.492 -2.348 1.816 1.00 0.00 C ATOM 257 O ASN A 17 -3.521 -2.995 0.744 1.00 0.00 O ATOM 258 CB ASN A 17 -3.468 -3.046 4.223 1.00 0.00 C ATOM 259 CG ASN A 17 -3.320 -4.468 4.719 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.399 -4.634 6.033 1.00 0.00 O flip ATOM 261 ND2 ASN A 17 -3.140 -5.400 3.937 1.00 0.00 N flip ATOM 0 H ASN A 17 -1.991 -1.160 4.195 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.019 -3.612 2.690 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.203 -2.359 5.026 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.514 -2.861 3.977 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.086 -5.221 2.934 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.044 -6.352 4.291 1.00 0.00 H new ATOM 268 N ASP A 18 -4.135 -1.213 2.008 1.00 0.00 N ATOM 269 CA ASP A 18 -5.007 -0.654 1.008 1.00 0.00 C ATOM 270 C ASP A 18 -4.225 0.065 -0.061 1.00 0.00 C ATOM 271 O ASP A 18 -4.718 0.252 -1.174 1.00 0.00 O ATOM 272 CB ASP A 18 -6.025 0.293 1.651 1.00 0.00 C ATOM 273 CG ASP A 18 -7.455 -0.157 1.426 1.00 0.00 C ATOM 274 OD1 ASP A 18 -7.911 -1.069 2.146 1.00 0.00 O ATOM 275 OD2 ASP A 18 -8.119 0.404 0.529 1.00 0.00 O ATOM 0 H ASP A 18 -4.064 -0.658 2.861 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.543 -1.478 0.536 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.831 0.357 2.722 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.894 1.295 1.242 1.00 0.00 H new ATOM 280 N THR A 19 -3.005 0.471 0.255 1.00 0.00 N ATOM 281 CA THR A 19 -2.177 1.162 -0.698 1.00 0.00 C ATOM 282 C THR A 19 -1.123 0.235 -1.260 1.00 0.00 C ATOM 283 O THR A 19 -0.705 0.418 -2.386 1.00 0.00 O ATOM 284 CB THR A 19 -1.539 2.364 -0.027 1.00 0.00 C ATOM 285 OG1 THR A 19 -2.099 3.572 -0.509 1.00 0.00 O ATOM 286 CG2 THR A 19 -0.038 2.455 -0.189 1.00 0.00 C ATOM 0 H THR A 19 -2.573 0.329 1.168 1.00 0.00 H new ATOM 0 HA THR A 19 -2.793 1.504 -1.530 1.00 0.00 H new ATOM 0 HB THR A 19 -1.749 2.220 1.033 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.789 4.320 0.043 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.330 3.344 0.323 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.429 1.569 0.242 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.211 2.517 -1.248 1.00 0.00 H new ATOM 294 N ARG A 20 -0.713 -0.782 -0.491 1.00 0.00 N ATOM 295 CA ARG A 20 0.279 -1.732 -0.993 1.00 0.00 C ATOM 296 C ARG A 20 -0.263 -2.300 -2.258 1.00 0.00 C ATOM 297 O ARG A 20 0.458 -2.502 -3.236 1.00 0.00 O ATOM 298 CB ARG A 20 0.578 -2.864 0.000 1.00 0.00 C ATOM 299 CG ARG A 20 0.808 -4.217 -0.646 1.00 0.00 C ATOM 300 CD ARG A 20 1.751 -5.079 0.179 1.00 0.00 C ATOM 301 NE ARG A 20 1.030 -5.996 1.056 1.00 0.00 N ATOM 302 CZ ARG A 20 1.611 -6.980 1.739 1.00 0.00 C ATOM 303 NH1 ARG A 20 2.921 -7.175 1.650 1.00 0.00 N ATOM 304 NH2 ARG A 20 0.881 -7.771 2.514 1.00 0.00 N ATOM 0 H ARG A 20 -1.044 -0.963 0.456 1.00 0.00 H new ATOM 0 HA ARG A 20 1.223 -1.210 -1.149 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.460 -2.598 0.582 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.253 -2.946 0.701 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.146 -4.731 -0.764 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.221 -4.078 -1.645 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.398 -5.649 -0.488 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.397 -4.438 0.778 1.00 0.00 H new ATOM 0 HE ARG A 20 0.022 -5.876 1.151 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.488 -6.569 1.056 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.361 -7.930 2.175 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.126 -7.626 2.587 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.327 -8.525 3.037 1.00 0.00 H new ATOM 318 N GLU A 21 -1.568 -2.494 -2.257 1.00 0.00 N ATOM 319 CA GLU A 21 -2.206 -2.973 -3.469 1.00 0.00 C ATOM 320 C GLU A 21 -1.966 -1.918 -4.555 1.00 0.00 C ATOM 321 O GLU A 21 -1.690 -2.226 -5.720 1.00 0.00 O ATOM 322 CB GLU A 21 -3.707 -3.212 -3.250 1.00 0.00 C ATOM 323 CG GLU A 21 -4.567 -1.963 -3.382 1.00 0.00 C ATOM 324 CD GLU A 21 -6.000 -2.194 -2.945 1.00 0.00 C ATOM 325 OE1 GLU A 21 -6.242 -3.156 -2.188 1.00 0.00 O ATOM 326 OE2 GLU A 21 -6.880 -1.411 -3.360 1.00 0.00 O ATOM 0 H GLU A 21 -2.188 -2.335 -1.463 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.782 -3.932 -3.768 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.053 -3.955 -3.969 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.854 -3.637 -2.257 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.133 -1.162 -2.783 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.557 -1.627 -4.419 1.00 0.00 H new ATOM 333 N SER A 22 -2.099 -0.662 -4.131 1.00 0.00 N ATOM 334 CA SER A 22 -1.935 0.484 -5.020 1.00 0.00 C ATOM 335 C SER A 22 -0.478 0.679 -5.451 1.00 0.00 C ATOM 336 O SER A 22 -0.195 1.383 -6.419 1.00 0.00 O ATOM 337 CB SER A 22 -2.450 1.755 -4.344 1.00 0.00 C ATOM 338 OG SER A 22 -3.763 1.571 -3.844 1.00 0.00 O ATOM 0 H SER A 22 -2.322 -0.412 -3.167 1.00 0.00 H new ATOM 0 HA SER A 22 -2.520 0.282 -5.917 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.783 2.033 -3.528 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.441 2.579 -5.057 1.00 0.00 H new ATOM 0 HG SER A 22 -4.069 2.397 -3.415 1.00 0.00 H new ATOM 344 N ILE A 23 0.431 0.070 -4.708 1.00 0.00 N ATOM 345 CA ILE A 23 1.852 0.187 -4.980 1.00 0.00 C ATOM 346 C ILE A 23 2.297 -0.785 -6.044 1.00 0.00 C ATOM 347 O ILE A 23 3.079 -0.433 -6.929 1.00 0.00 O ATOM 348 CB ILE A 23 2.688 -0.062 -3.722 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.129 0.748 -2.563 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.140 0.291 -3.981 1.00 0.00 C ATOM 351 CD1 ILE A 23 2.987 0.732 -1.313 1.00 0.00 C ATOM 0 H ILE A 23 0.206 -0.516 -3.904 1.00 0.00 H new ATOM 0 HA ILE A 23 2.010 1.207 -5.329 1.00 0.00 H new ATOM 0 HB ILE A 23 2.638 -1.119 -3.460 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.000 1.781 -2.887 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.139 0.366 -2.314 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.725 0.110 -3.079 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.525 -0.326 -4.793 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.215 1.343 -4.257 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.513 1.335 -0.538 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.096 -0.293 -0.959 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.970 1.143 -1.541 1.00 0.00 H new ATOM 363 N LYS A 24 1.817 -2.014 -5.957 1.00 0.00 N ATOM 364 CA LYS A 24 2.209 -3.007 -6.927 1.00 0.00 C ATOM 365 C LYS A 24 1.631 -2.668 -8.294 1.00 0.00 C ATOM 366 O LYS A 24 2.246 -2.949 -9.321 1.00 0.00 O ATOM 367 CB LYS A 24 1.809 -4.411 -6.492 1.00 0.00 C ATOM 368 CG LYS A 24 2.930 -5.427 -6.653 1.00 0.00 C ATOM 369 CD LYS A 24 3.689 -5.634 -5.352 1.00 0.00 C ATOM 370 CE LYS A 24 3.556 -7.064 -4.848 1.00 0.00 C ATOM 371 NZ LYS A 24 4.879 -7.740 -4.738 1.00 0.00 N ATOM 0 H LYS A 24 1.169 -2.338 -5.239 1.00 0.00 H new ATOM 0 HA LYS A 24 3.297 -2.994 -6.999 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.496 -4.386 -5.448 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.947 -4.734 -7.076 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.515 -6.378 -6.988 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.619 -5.090 -7.427 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.742 -5.397 -5.503 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.312 -4.945 -4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.068 -7.061 -3.874 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.915 -7.629 -5.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.922 -8.276 -3.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.005 -8.390 -5.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.635 -7.026 -4.749 1.00 0.00 H new ATOM 385 N ARG A 25 0.467 -2.021 -8.310 1.00 0.00 N ATOM 386 CA ARG A 25 -0.137 -1.607 -9.572 1.00 0.00 C ATOM 387 C ARG A 25 0.732 -0.502 -10.171 1.00 0.00 C ATOM 388 O ARG A 25 1.004 -0.470 -11.371 1.00 0.00 O ATOM 389 CB ARG A 25 -1.579 -1.120 -9.353 1.00 0.00 C ATOM 390 CG ARG A 25 -1.719 0.391 -9.199 1.00 0.00 C ATOM 391 CD ARG A 25 -3.105 0.795 -8.714 1.00 0.00 C ATOM 392 NE ARG A 25 -4.168 0.000 -9.330 1.00 0.00 N ATOM 393 CZ ARG A 25 -5.395 0.458 -9.575 1.00 0.00 C ATOM 394 NH1 ARG A 25 -5.729 1.701 -9.245 1.00 0.00 N ATOM 395 NH2 ARG A 25 -6.294 -0.332 -10.144 1.00 0.00 N ATOM 0 H ARG A 25 -0.068 -1.776 -7.477 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.187 -2.452 -10.259 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.191 -1.445 -10.195 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.981 -1.602 -8.462 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.970 0.753 -8.495 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.516 0.872 -10.156 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.154 0.684 -7.631 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.270 1.850 -8.934 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.957 -0.964 -9.588 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.044 2.312 -8.801 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.670 2.044 -9.436 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.046 -1.289 -10.394 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.234 0.017 -10.332 1.00 0.00 H new ATOM 409 N GLU A 26 1.172 0.385 -9.286 1.00 0.00 N ATOM 410 CA GLU A 26 2.032 1.496 -9.653 1.00 0.00 C ATOM 411 C GLU A 26 3.418 0.974 -10.010 1.00 0.00 C ATOM 412 O GLU A 26 4.228 1.680 -10.611 1.00 0.00 O ATOM 413 CB GLU A 26 2.119 2.506 -8.508 1.00 0.00 C ATOM 414 CG GLU A 26 0.799 3.203 -8.218 1.00 0.00 C ATOM 415 CD GLU A 26 0.730 4.595 -8.818 1.00 0.00 C ATOM 416 OE1 GLU A 26 1.555 5.449 -8.434 1.00 0.00 O ATOM 417 OE2 GLU A 26 -0.149 4.827 -9.673 1.00 0.00 O ATOM 0 H GLU A 26 0.940 0.351 -8.293 1.00 0.00 H new ATOM 0 HA GLU A 26 1.609 2.002 -10.521 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.457 1.995 -7.607 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.872 3.256 -8.751 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.020 2.601 -8.612 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.656 3.269 -7.139 1.00 0.00 H new ATOM 424 N ASN A 27 3.672 -0.285 -9.650 1.00 0.00 N ATOM 425 CA ASN A 27 4.936 -0.927 -9.942 1.00 0.00 C ATOM 426 C ASN A 27 4.730 -2.431 -10.084 1.00 0.00 C ATOM 427 O ASN A 27 5.061 -3.201 -9.184 1.00 0.00 O ATOM 428 CB ASN A 27 5.961 -0.621 -8.850 1.00 0.00 C ATOM 429 CG ASN A 27 6.005 0.852 -8.493 1.00 0.00 C ATOM 430 OD1 ASN A 27 5.015 1.307 -7.732 1.00 0.00 O flip ATOM 431 ND2 ASN A 27 6.916 1.574 -8.897 1.00 0.00 N flip ATOM 0 H ASN A 27 3.007 -0.877 -9.152 1.00 0.00 H new ATOM 0 HA ASN A 27 5.322 -0.535 -10.883 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.722 -1.201 -7.959 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.948 -0.941 -9.183 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.657 1.183 -9.479 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.931 2.563 -8.649 1.00 0.00 H new ATOM 438 N PRO A 28 4.157 -2.866 -11.224 1.00 0.00 N ATOM 439 CA PRO A 28 3.880 -4.285 -11.487 1.00 0.00 C ATOM 440 C PRO A 28 5.139 -5.094 -11.775 1.00 0.00 C ATOM 441 O PRO A 28 5.173 -5.896 -12.708 1.00 0.00 O ATOM 442 CB PRO A 28 2.980 -4.244 -12.723 1.00 0.00 C ATOM 443 CG PRO A 28 3.355 -2.984 -13.421 1.00 0.00 C ATOM 444 CD PRO A 28 3.719 -2.004 -12.339 1.00 0.00 C ATOM 0 HA PRO A 28 3.430 -4.773 -10.622 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.142 -5.113 -13.360 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.926 -4.245 -12.446 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.194 -3.147 -14.098 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.527 -2.610 -14.024 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.512 -1.329 -12.660 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.868 -1.384 -12.056 1.00 0.00 H new ATOM 452 N GLY A 29 6.169 -4.881 -10.967 1.00 0.00 N ATOM 453 CA GLY A 29 7.412 -5.599 -11.145 1.00 0.00 C ATOM 454 C GLY A 29 8.312 -5.506 -9.929 1.00 0.00 C ATOM 455 O GLY A 29 9.506 -5.794 -10.014 1.00 0.00 O ATOM 0 H GLY A 29 6.164 -4.221 -10.189 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.196 -6.647 -11.355 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.937 -5.201 -12.014 1.00 0.00 H new ATOM 459 N ILE A 30 7.746 -5.102 -8.792 1.00 0.00 N ATOM 460 CA ILE A 30 8.513 -4.977 -7.575 1.00 0.00 C ATOM 461 C ILE A 30 8.462 -6.272 -6.769 1.00 0.00 C ATOM 462 O ILE A 30 8.319 -7.360 -7.327 1.00 0.00 O ATOM 463 CB ILE A 30 8.021 -3.775 -6.723 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.716 -4.084 -5.970 1.00 0.00 C ATOM 465 CG2 ILE A 30 7.820 -2.557 -7.606 1.00 0.00 C ATOM 466 CD1 ILE A 30 6.175 -2.898 -5.194 1.00 0.00 C ATOM 0 H ILE A 30 6.760 -4.858 -8.699 1.00 0.00 H new ATOM 0 HA ILE A 30 9.550 -4.787 -7.850 1.00 0.00 H new ATOM 0 HB ILE A 30 8.792 -3.575 -5.979 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.963 -4.416 -6.684 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.889 -4.911 -5.282 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.475 -1.720 -6.999 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.764 -2.294 -8.083 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.076 -2.781 -8.371 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.254 -3.185 -4.687 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.911 -2.579 -4.456 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.970 -2.077 -5.881 1.00 0.00 H new ATOM 478 N LYS A 31 8.581 -6.145 -5.462 1.00 0.00 N ATOM 479 CA LYS A 31 8.556 -7.269 -4.565 1.00 0.00 C ATOM 480 C LYS A 31 7.855 -6.891 -3.283 1.00 0.00 C ATOM 481 O LYS A 31 7.925 -5.757 -2.818 1.00 0.00 O ATOM 482 CB LYS A 31 9.979 -7.749 -4.270 1.00 0.00 C ATOM 483 CG LYS A 31 10.355 -9.024 -5.006 1.00 0.00 C ATOM 484 CD LYS A 31 10.145 -10.252 -4.134 1.00 0.00 C ATOM 485 CE LYS A 31 8.814 -10.924 -4.430 1.00 0.00 C ATOM 486 NZ LYS A 31 8.511 -12.009 -3.456 1.00 0.00 N ATOM 0 H LYS A 31 8.699 -5.246 -4.994 1.00 0.00 H new ATOM 0 HA LYS A 31 8.009 -8.083 -5.040 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.683 -6.962 -4.541 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.083 -7.914 -3.198 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.756 -9.113 -5.912 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.398 -8.972 -5.318 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.956 -10.961 -4.300 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.183 -9.964 -3.083 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.018 -10.180 -4.404 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.832 -11.336 -5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.483 -12.072 -3.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.866 -12.915 -3.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.973 -11.799 -2.548 1.00 0.00 H new ATOM 500 N VAL A 32 7.196 -7.874 -2.730 1.00 0.00 N ATOM 501 CA VAL A 32 6.464 -7.756 -1.481 1.00 0.00 C ATOM 502 C VAL A 32 7.119 -6.777 -0.501 1.00 0.00 C ATOM 503 O VAL A 32 6.441 -6.082 0.254 1.00 0.00 O ATOM 504 CB VAL A 32 6.396 -9.151 -0.826 1.00 0.00 C ATOM 505 CG1 VAL A 32 7.279 -10.136 -1.580 1.00 0.00 C ATOM 506 CG2 VAL A 32 6.806 -9.098 0.630 1.00 0.00 C ATOM 0 H VAL A 32 7.147 -8.807 -3.140 1.00 0.00 H new ATOM 0 HA VAL A 32 5.471 -7.368 -1.710 1.00 0.00 H new ATOM 0 HB VAL A 32 5.361 -9.489 -0.875 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.220 -11.115 -1.105 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.939 -10.212 -2.613 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.311 -9.786 -1.563 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.747 -10.097 1.061 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.829 -8.730 0.707 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.138 -8.429 1.172 1.00 0.00 H new ATOM 516 N THR A 33 8.443 -6.775 -0.497 1.00 0.00 N ATOM 517 CA THR A 33 9.218 -5.933 0.421 1.00 0.00 C ATOM 518 C THR A 33 9.477 -4.531 -0.129 1.00 0.00 C ATOM 519 O THR A 33 9.739 -3.595 0.633 1.00 0.00 O ATOM 520 CB THR A 33 10.548 -6.609 0.756 1.00 0.00 C ATOM 521 OG1 THR A 33 11.200 -5.933 1.818 1.00 0.00 O ATOM 522 CG2 THR A 33 11.507 -6.658 -0.413 1.00 0.00 C ATOM 0 H THR A 33 9.012 -7.348 -1.120 1.00 0.00 H new ATOM 0 HA THR A 33 8.617 -5.817 1.323 1.00 0.00 H new ATOM 0 HB THR A 33 10.290 -7.630 1.036 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.048 -6.381 2.019 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.430 -7.150 -0.106 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.054 -7.216 -1.232 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.730 -5.644 -0.744 1.00 0.00 H new ATOM 530 N GLU A 34 9.367 -4.368 -1.438 1.00 0.00 N ATOM 531 CA GLU A 34 9.561 -3.063 -2.046 1.00 0.00 C ATOM 532 C GLU A 34 8.349 -2.196 -1.755 1.00 0.00 C ATOM 533 O GLU A 34 8.458 -0.987 -1.578 1.00 0.00 O ATOM 534 CB GLU A 34 9.776 -3.200 -3.557 1.00 0.00 C ATOM 535 CG GLU A 34 9.403 -1.958 -4.353 1.00 0.00 C ATOM 536 CD GLU A 34 10.412 -1.634 -5.438 1.00 0.00 C ATOM 537 OE1 GLU A 34 10.941 -2.580 -6.058 1.00 0.00 O ATOM 538 OE2 GLU A 34 10.673 -0.435 -5.666 1.00 0.00 O ATOM 0 H GLU A 34 9.146 -5.117 -2.095 1.00 0.00 H new ATOM 0 HA GLU A 34 10.450 -2.595 -1.624 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.823 -3.437 -3.744 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.188 -4.042 -3.922 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.422 -2.103 -4.806 1.00 0.00 H new ATOM 0 HG3 GLU A 34 9.319 -1.109 -3.675 1.00 0.00 H new ATOM 545 N ILE A 35 7.189 -2.834 -1.713 1.00 0.00 N ATOM 546 CA ILE A 35 5.947 -2.147 -1.446 1.00 0.00 C ATOM 547 C ILE A 35 5.998 -1.531 -0.067 1.00 0.00 C ATOM 548 O ILE A 35 5.567 -0.399 0.155 1.00 0.00 O ATOM 549 CB ILE A 35 4.748 -3.118 -1.497 1.00 0.00 C ATOM 550 CG1 ILE A 35 4.822 -4.030 -2.719 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.449 -2.345 -1.500 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.343 -5.435 -2.439 1.00 0.00 C ATOM 0 H ILE A 35 7.088 -3.838 -1.863 1.00 0.00 H new ATOM 0 HA ILE A 35 5.818 -1.380 -2.210 1.00 0.00 H new ATOM 0 HB ILE A 35 4.788 -3.746 -0.607 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.222 -3.601 -3.522 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.851 -4.068 -3.075 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.611 -3.041 -1.536 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.382 -1.743 -0.594 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.416 -1.692 -2.372 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.421 -6.034 -3.347 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.958 -5.880 -1.657 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.304 -5.407 -2.111 1.00 0.00 H new ATOM 564 N ALA A 36 6.525 -2.313 0.861 1.00 0.00 N ATOM 565 CA ALA A 36 6.632 -1.895 2.238 1.00 0.00 C ATOM 566 C ALA A 36 7.694 -0.820 2.441 1.00 0.00 C ATOM 567 O ALA A 36 7.655 -0.085 3.427 1.00 0.00 O ATOM 568 CB ALA A 36 6.934 -3.095 3.118 1.00 0.00 C ATOM 0 H ALA A 36 6.887 -3.249 0.677 1.00 0.00 H new ATOM 0 HA ALA A 36 5.674 -1.458 2.520 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.014 -2.774 4.157 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.131 -3.826 3.025 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.875 -3.548 2.805 1.00 0.00 H new ATOM 574 N LYS A 37 8.655 -0.743 1.528 1.00 0.00 N ATOM 575 CA LYS A 37 9.733 0.235 1.651 1.00 0.00 C ATOM 576 C LYS A 37 9.424 1.524 0.898 1.00 0.00 C ATOM 577 O LYS A 37 9.450 2.622 1.472 1.00 0.00 O ATOM 578 CB LYS A 37 11.046 -0.362 1.139 1.00 0.00 C ATOM 579 CG LYS A 37 11.902 -0.976 2.234 1.00 0.00 C ATOM 580 CD LYS A 37 11.136 -2.031 3.017 1.00 0.00 C ATOM 581 CE LYS A 37 10.617 -1.479 4.336 1.00 0.00 C ATOM 582 NZ LYS A 37 10.325 -2.563 5.315 1.00 0.00 N ATOM 0 H LYS A 37 8.712 -1.339 0.702 1.00 0.00 H new ATOM 0 HA LYS A 37 9.829 0.483 2.708 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.822 -1.125 0.393 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.618 0.417 0.636 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.792 -1.424 1.793 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.242 -0.194 2.913 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.300 -2.394 2.419 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.785 -2.886 3.209 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.354 -0.797 4.759 1.00 0.00 H new ATOM 0 HE3 LYS A 37 9.712 -0.899 4.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.974 -2.146 6.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.603 -3.200 4.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.194 -3.101 5.507 1.00 0.00 H new ATOM 596 N LYS A 38 9.123 1.396 -0.389 1.00 0.00 N ATOM 597 CA LYS A 38 8.815 2.558 -1.200 1.00 0.00 C ATOM 598 C LYS A 38 7.397 3.056 -0.919 1.00 0.00 C ATOM 599 O LYS A 38 6.992 4.116 -1.394 1.00 0.00 O ATOM 600 CB LYS A 38 9.013 2.241 -2.682 1.00 0.00 C ATOM 601 CG LYS A 38 7.848 2.645 -3.558 1.00 0.00 C ATOM 602 CD LYS A 38 6.735 1.624 -3.479 1.00 0.00 C ATOM 603 CE LYS A 38 7.054 0.402 -4.327 1.00 0.00 C ATOM 604 NZ LYS A 38 6.693 0.605 -5.756 1.00 0.00 N ATOM 0 H LYS A 38 9.087 0.506 -0.886 1.00 0.00 H new ATOM 0 HA LYS A 38 9.503 3.360 -0.934 1.00 0.00 H new ATOM 0 HB2 LYS A 38 9.912 2.747 -3.034 1.00 0.00 H new ATOM 0 HB3 LYS A 38 9.185 1.171 -2.794 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.475 3.621 -3.247 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.182 2.746 -4.591 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.586 1.323 -2.442 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.801 2.072 -3.818 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.117 0.175 -4.250 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.515 -0.461 -3.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.276 -0.269 -6.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.004 1.380 -5.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.547 0.846 -6.299 1.00 0.00 H new ATOM 618 N GLY A 39 6.674 2.321 -0.093 1.00 0.00 N ATOM 619 CA GLY A 39 5.362 2.760 0.275 1.00 0.00 C ATOM 620 C GLY A 39 5.473 3.666 1.478 1.00 0.00 C ATOM 621 O GLY A 39 4.789 4.682 1.600 1.00 0.00 O ATOM 0 H GLY A 39 6.974 1.439 0.322 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.894 3.290 -0.555 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.728 1.904 0.504 1.00 0.00 H new ATOM 625 N GLY A 40 6.370 3.285 2.355 1.00 0.00 N ATOM 626 CA GLY A 40 6.621 4.041 3.562 1.00 0.00 C ATOM 627 C GLY A 40 7.095 5.441 3.261 1.00 0.00 C ATOM 628 O GLY A 40 6.723 6.389 3.948 1.00 0.00 O ATOM 0 H GLY A 40 6.944 2.448 2.255 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.709 4.087 4.158 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.370 3.526 4.164 1.00 0.00 H new ATOM 632 N GLU A 41 7.913 5.576 2.224 1.00 0.00 N ATOM 633 CA GLU A 41 8.420 6.889 1.838 1.00 0.00 C ATOM 634 C GLU A 41 7.267 7.838 1.531 1.00 0.00 C ATOM 635 O GLU A 41 7.279 9.003 1.930 1.00 0.00 O ATOM 636 CB GLU A 41 9.325 6.772 0.616 1.00 0.00 C ATOM 637 CG GLU A 41 8.665 6.044 -0.539 1.00 0.00 C ATOM 638 CD GLU A 41 9.552 5.964 -1.766 1.00 0.00 C ATOM 639 OE1 GLU A 41 10.754 5.662 -1.611 1.00 0.00 O ATOM 640 OE2 GLU A 41 9.045 6.204 -2.882 1.00 0.00 O ATOM 0 H GLU A 41 8.237 4.804 1.641 1.00 0.00 H new ATOM 0 HA GLU A 41 8.997 7.289 2.672 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.618 7.770 0.290 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.238 6.247 0.895 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.399 5.036 -0.222 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.737 6.552 -0.800 1.00 0.00 H new ATOM 647 N MET A 42 6.270 7.324 0.817 1.00 0.00 N ATOM 648 CA MET A 42 5.101 8.109 0.445 1.00 0.00 C ATOM 649 C MET A 42 4.144 8.243 1.617 1.00 0.00 C ATOM 650 O MET A 42 3.490 9.271 1.793 1.00 0.00 O ATOM 651 CB MET A 42 4.373 7.442 -0.715 1.00 0.00 C ATOM 652 CG MET A 42 3.601 6.201 -0.304 1.00 0.00 C ATOM 653 SD MET A 42 2.444 5.665 -1.568 1.00 0.00 S ATOM 654 CE MET A 42 3.144 4.069 -1.937 1.00 0.00 C ATOM 0 H MET A 42 6.250 6.360 0.483 1.00 0.00 H new ATOM 0 HA MET A 42 5.442 9.101 0.149 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.684 8.158 -1.163 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.098 7.173 -1.483 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.302 5.394 -0.091 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.058 6.403 0.619 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.665 3.658 -2.826 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.214 4.174 -2.117 1.00 0.00 H new ATOM 0 HE3 MET A 42 2.982 3.397 -1.094 1.00 0.00 H new ATOM 664 N TRP A 43 4.060 7.180 2.404 1.00 0.00 N ATOM 665 CA TRP A 43 3.185 7.130 3.550 1.00 0.00 C ATOM 666 C TRP A 43 3.589 8.165 4.602 1.00 0.00 C ATOM 667 O TRP A 43 2.762 8.959 5.048 1.00 0.00 O ATOM 668 CB TRP A 43 3.227 5.702 4.079 1.00 0.00 C ATOM 669 CG TRP A 43 2.937 5.530 5.520 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.844 5.309 6.492 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.656 5.518 6.134 1.00 0.00 C ATOM 672 NE1 TRP A 43 3.206 5.151 7.704 1.00 0.00 N ATOM 673 CE2 TRP A 43 1.852 5.279 7.503 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.364 5.690 5.652 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.787 5.201 8.398 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.692 5.615 6.535 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.478 5.371 7.897 1.00 0.00 C ATOM 0 H TRP A 43 4.602 6.328 2.259 1.00 0.00 H new ATOM 0 HA TRP A 43 2.162 7.388 3.276 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.512 5.106 3.512 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.216 5.291 3.877 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.913 5.263 6.343 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.662 4.970 8.598 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.190 5.879 4.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.952 5.013 9.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.700 5.747 6.170 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.325 5.316 8.565 1.00 0.00 H new ATOM 688 N LYS A 44 4.859 8.156 4.997 1.00 0.00 N ATOM 689 CA LYS A 44 5.354 9.102 5.994 1.00 0.00 C ATOM 690 C LYS A 44 5.013 10.544 5.613 1.00 0.00 C ATOM 691 O LYS A 44 4.541 11.319 6.444 1.00 0.00 O ATOM 692 CB LYS A 44 6.867 8.949 6.159 1.00 0.00 C ATOM 693 CG LYS A 44 7.269 8.184 7.410 1.00 0.00 C ATOM 694 CD LYS A 44 7.136 6.683 7.211 1.00 0.00 C ATOM 695 CE LYS A 44 8.302 5.932 7.837 1.00 0.00 C ATOM 696 NZ LYS A 44 9.336 5.573 6.827 1.00 0.00 N ATOM 0 H LYS A 44 5.562 7.507 4.644 1.00 0.00 H new ATOM 0 HA LYS A 44 4.863 8.878 6.941 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.269 8.437 5.285 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.323 9.939 6.186 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.299 8.428 7.672 1.00 0.00 H new ATOM 0 HG3 LYS A 44 6.645 8.498 8.246 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.201 6.338 7.652 1.00 0.00 H new ATOM 0 HD3 LYS A 44 7.088 6.459 6.145 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.753 6.546 8.616 1.00 0.00 H new ATOM 0 HE3 LYS A 44 7.934 5.026 8.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.114 5.063 7.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.912 4.966 6.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 9.706 6.439 6.386 1.00 0.00 H new ATOM 710 N GLU A 45 5.259 10.897 4.353 1.00 0.00 N ATOM 711 CA GLU A 45 4.981 12.249 3.868 1.00 0.00 C ATOM 712 C GLU A 45 3.543 12.383 3.362 1.00 0.00 C ATOM 713 O GLU A 45 3.141 13.445 2.886 1.00 0.00 O ATOM 714 CB GLU A 45 5.959 12.620 2.751 1.00 0.00 C ATOM 715 CG GLU A 45 7.374 12.878 3.243 1.00 0.00 C ATOM 716 CD GLU A 45 7.433 13.954 4.309 1.00 0.00 C ATOM 717 OE1 GLU A 45 7.176 13.637 5.489 1.00 0.00 O ATOM 718 OE2 GLU A 45 7.738 15.116 3.964 1.00 0.00 O ATOM 0 H GLU A 45 5.649 10.269 3.651 1.00 0.00 H new ATOM 0 HA GLU A 45 5.108 12.933 4.707 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.980 11.816 2.016 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.593 13.510 2.240 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.790 11.953 3.642 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.000 13.172 2.400 1.00 0.00 H new ATOM 725 N LEU A 46 2.773 11.305 3.468 1.00 0.00 N ATOM 726 CA LEU A 46 1.385 11.303 3.025 1.00 0.00 C ATOM 727 C LEU A 46 0.495 11.931 4.109 1.00 0.00 C ATOM 728 O LEU A 46 0.678 11.665 5.297 1.00 0.00 O ATOM 729 CB LEU A 46 0.989 9.856 2.663 1.00 0.00 C ATOM 730 CG LEU A 46 -0.427 9.396 3.016 1.00 0.00 C ATOM 731 CD1 LEU A 46 -1.026 8.590 1.873 1.00 0.00 C ATOM 732 CD2 LEU A 46 -0.414 8.570 4.294 1.00 0.00 C ATOM 0 H LEU A 46 3.090 10.418 3.859 1.00 0.00 H new ATOM 0 HA LEU A 46 1.250 11.912 2.131 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.124 9.730 1.589 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.692 9.183 3.154 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.045 10.279 3.179 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.033 8.271 2.141 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.068 9.207 0.975 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.407 7.714 1.682 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.429 8.251 4.531 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.219 7.694 4.154 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.023 9.173 5.113 1.00 0.00 H new ATOM 744 N LYS A 47 -0.456 12.780 3.698 1.00 0.00 N ATOM 745 CA LYS A 47 -1.354 13.458 4.646 1.00 0.00 C ATOM 746 C LYS A 47 -2.639 12.690 4.846 1.00 0.00 C ATOM 747 O LYS A 47 -3.582 13.179 5.470 1.00 0.00 O ATOM 748 CB LYS A 47 -1.658 14.882 4.177 1.00 0.00 C ATOM 749 CG LYS A 47 -0.438 15.626 3.659 1.00 0.00 C ATOM 750 CD LYS A 47 -0.351 15.567 2.142 1.00 0.00 C ATOM 751 CE LYS A 47 -0.961 16.802 1.500 1.00 0.00 C ATOM 752 NZ LYS A 47 -0.114 18.010 1.706 1.00 0.00 N ATOM 0 H LYS A 47 -0.624 13.014 2.720 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.839 13.503 5.606 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.411 14.843 3.390 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.091 15.443 5.005 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -0.481 16.666 3.982 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.464 15.195 4.093 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.692 15.476 1.840 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.866 14.676 1.781 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.093 16.629 0.432 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.952 16.977 1.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.384 18.744 1.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.252 18.370 2.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.886 17.760 1.569 1.00 0.00 H new ATOM 766 N ASP A 48 -2.642 11.462 4.384 1.00 0.00 N ATOM 767 CA ASP A 48 -3.770 10.590 4.577 1.00 0.00 C ATOM 768 C ASP A 48 -3.361 9.523 5.563 1.00 0.00 C ATOM 769 O ASP A 48 -4.066 8.538 5.772 1.00 0.00 O ATOM 770 CB ASP A 48 -4.242 9.976 3.259 1.00 0.00 C ATOM 771 CG ASP A 48 -5.158 10.904 2.484 1.00 0.00 C ATOM 772 OD1 ASP A 48 -6.359 10.970 2.821 1.00 0.00 O ATOM 773 OD2 ASP A 48 -4.674 11.566 1.542 1.00 0.00 O ATOM 0 H ASP A 48 -1.868 11.044 3.868 1.00 0.00 H new ATOM 0 HA ASP A 48 -4.615 11.159 4.965 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.376 9.729 2.645 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.764 9.041 3.463 1.00 0.00 H new ATOM 778 N LYS A 49 -2.226 9.770 6.212 1.00 0.00 N ATOM 779 CA LYS A 49 -1.737 8.885 7.221 1.00 0.00 C ATOM 780 C LYS A 49 -2.659 9.030 8.389 1.00 0.00 C ATOM 781 O LYS A 49 -3.283 8.074 8.821 1.00 0.00 O ATOM 782 CB LYS A 49 -0.312 9.243 7.632 1.00 0.00 C ATOM 783 CG LYS A 49 0.427 8.084 8.261 1.00 0.00 C ATOM 784 CD LYS A 49 1.664 8.548 9.011 1.00 0.00 C ATOM 785 CE LYS A 49 2.642 9.252 8.087 1.00 0.00 C ATOM 786 NZ LYS A 49 3.831 9.767 8.822 1.00 0.00 N ATOM 0 H LYS A 49 -1.637 10.586 6.043 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.710 7.860 6.850 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.238 9.586 6.756 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.340 10.075 8.336 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.238 7.557 8.946 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.716 7.373 7.487 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.372 9.223 9.816 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.152 7.691 9.475 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.968 8.561 7.309 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.138 10.079 7.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.350 10.435 8.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.521 10.252 9.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.454 8.973 9.074 1.00 0.00 H new ATOM 800 N SER A 50 -2.748 10.252 8.899 1.00 0.00 N ATOM 801 CA SER A 50 -3.608 10.529 10.026 1.00 0.00 C ATOM 802 C SER A 50 -5.032 10.153 9.681 1.00 0.00 C ATOM 803 O SER A 50 -5.772 9.640 10.521 1.00 0.00 O ATOM 804 CB SER A 50 -3.528 12.005 10.417 1.00 0.00 C ATOM 805 OG SER A 50 -4.113 12.828 9.422 1.00 0.00 O ATOM 0 H SER A 50 -2.234 11.060 8.547 1.00 0.00 H new ATOM 0 HA SER A 50 -3.276 9.935 10.877 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.037 12.161 11.368 1.00 0.00 H new ATOM 0 HB3 SER A 50 -2.486 12.290 10.563 1.00 0.00 H new ATOM 0 HG SER A 50 -4.051 13.767 9.696 1.00 0.00 H new ATOM 811 N LYS A 51 -5.412 10.395 8.431 1.00 0.00 N ATOM 812 CA LYS A 51 -6.758 10.056 7.982 1.00 0.00 C ATOM 813 C LYS A 51 -6.957 8.539 7.964 1.00 0.00 C ATOM 814 O LYS A 51 -8.087 8.051 7.946 1.00 0.00 O ATOM 815 CB LYS A 51 -7.015 10.634 6.590 1.00 0.00 C ATOM 816 CG LYS A 51 -8.480 10.613 6.183 1.00 0.00 C ATOM 817 CD LYS A 51 -8.806 9.395 5.336 1.00 0.00 C ATOM 818 CE LYS A 51 -9.940 9.678 4.365 1.00 0.00 C ATOM 819 NZ LYS A 51 -11.254 9.220 4.896 1.00 0.00 N ATOM 0 H LYS A 51 -4.817 10.819 7.719 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.471 10.491 8.683 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.653 11.662 6.560 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.435 10.070 5.859 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.106 10.615 7.075 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.717 11.519 5.625 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.919 9.088 4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.080 8.563 5.984 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.984 10.748 4.160 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.738 9.180 3.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.001 9.431 4.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.221 8.195 5.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.459 9.714 5.788 1.00 0.00 H new ATOM 833 N TRP A 52 -5.847 7.802 7.962 1.00 0.00 N ATOM 834 CA TRP A 52 -5.885 6.342 7.939 1.00 0.00 C ATOM 835 C TRP A 52 -5.376 5.759 9.259 1.00 0.00 C ATOM 836 O TRP A 52 -5.817 4.695 9.707 1.00 0.00 O ATOM 837 CB TRP A 52 -5.034 5.828 6.779 1.00 0.00 C ATOM 838 CG TRP A 52 -5.659 6.058 5.436 1.00 0.00 C ATOM 839 CD1 TRP A 52 -6.296 7.186 5.005 1.00 0.00 C ATOM 840 CD2 TRP A 52 -5.703 5.132 4.348 1.00 0.00 C ATOM 841 NE1 TRP A 52 -6.732 7.017 3.713 1.00 0.00 N ATOM 842 CE2 TRP A 52 -6.380 5.762 3.288 1.00 0.00 C ATOM 843 CE3 TRP A 52 -5.235 3.831 4.170 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -6.597 5.132 2.065 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -5.450 3.206 2.959 1.00 0.00 C ATOM 846 CH2 TRP A 52 -6.125 3.857 1.918 1.00 0.00 C ATOM 0 H TRP A 52 -4.906 8.196 7.976 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.919 6.024 7.805 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.060 6.317 6.807 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.858 4.761 6.912 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -6.437 8.081 5.594 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -7.235 7.711 3.161 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.713 3.321 4.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -7.119 5.632 1.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -5.092 2.198 2.811 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -6.276 3.342 0.981 1.00 0.00 H new ATOM 857 N GLU A 53 -4.455 6.477 9.887 1.00 0.00 N ATOM 858 CA GLU A 53 -3.890 6.058 11.159 1.00 0.00 C ATOM 859 C GLU A 53 -5.002 5.698 12.114 1.00 0.00 C ATOM 860 O GLU A 53 -4.834 4.855 12.991 1.00 0.00 O ATOM 861 CB GLU A 53 -3.049 7.173 11.780 1.00 0.00 C ATOM 862 CG GLU A 53 -1.678 7.328 11.162 1.00 0.00 C ATOM 863 CD GLU A 53 -1.104 8.716 11.361 1.00 0.00 C ATOM 864 OE1 GLU A 53 -0.971 9.142 12.527 1.00 0.00 O ATOM 865 OE2 GLU A 53 -0.789 9.379 10.352 1.00 0.00 O ATOM 0 H GLU A 53 -4.082 7.358 9.532 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.252 5.193 10.977 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.588 8.116 11.685 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.935 6.977 12.846 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.002 6.593 11.598 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.738 7.113 10.095 1.00 0.00 H new ATOM 872 N ASP A 54 -6.144 6.351 11.940 1.00 0.00 N ATOM 873 CA ASP A 54 -7.271 6.090 12.798 1.00 0.00 C ATOM 874 C ASP A 54 -7.747 4.677 12.617 1.00 0.00 C ATOM 875 O ASP A 54 -8.200 4.049 13.561 1.00 0.00 O ATOM 876 CB ASP A 54 -8.403 7.092 12.562 1.00 0.00 C ATOM 877 CG ASP A 54 -8.339 8.271 13.514 1.00 0.00 C ATOM 878 OD1 ASP A 54 -8.648 8.086 14.710 1.00 0.00 O ATOM 879 OD2 ASP A 54 -7.978 9.379 13.063 1.00 0.00 O ATOM 0 H ASP A 54 -6.305 7.055 11.219 1.00 0.00 H new ATOM 0 HA ASP A 54 -6.946 6.214 13.831 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -8.355 7.455 11.535 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -9.362 6.587 12.678 1.00 0.00 H new ATOM 884 N ALA A 55 -7.581 4.148 11.425 1.00 0.00 N ATOM 885 CA ALA A 55 -7.936 2.772 11.193 1.00 0.00 C ATOM 886 C ALA A 55 -7.080 1.934 12.135 1.00 0.00 C ATOM 887 O ALA A 55 -7.552 1.014 12.798 1.00 0.00 O ATOM 888 CB ALA A 55 -7.682 2.404 9.741 1.00 0.00 C ATOM 0 H ALA A 55 -7.208 4.643 10.615 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.994 2.595 11.384 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -7.954 1.361 9.577 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.283 3.042 9.093 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -6.626 2.544 9.509 1.00 0.00 H new ATOM 894 N ALA A 56 -5.794 2.271 12.142 1.00 0.00 N ATOM 895 CA ALA A 56 -4.787 1.575 12.953 1.00 0.00 C ATOM 896 C ALA A 56 -5.039 1.701 14.452 1.00 0.00 C ATOM 897 O ALA A 56 -5.042 0.703 15.173 1.00 0.00 O ATOM 898 CB ALA A 56 -3.408 2.121 12.626 1.00 0.00 C ATOM 0 H ALA A 56 -5.414 3.037 11.585 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.853 0.516 12.704 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.660 1.605 13.228 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.195 1.963 11.569 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.377 3.188 12.846 1.00 0.00 H new ATOM 904 N ALA A 57 -5.246 2.928 14.921 1.00 0.00 N ATOM 905 CA ALA A 57 -5.492 3.169 16.340 1.00 0.00 C ATOM 906 C ALA A 57 -6.871 2.668 16.755 1.00 0.00 C ATOM 907 O ALA A 57 -7.114 2.380 17.926 1.00 0.00 O ATOM 908 CB ALA A 57 -5.350 4.650 16.655 1.00 0.00 C ATOM 0 H ALA A 57 -5.248 3.768 14.342 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.748 2.613 16.910 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.536 4.816 17.716 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -4.341 4.979 16.408 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -6.071 5.218 16.067 1.00 0.00 H new ATOM 914 N LYS A 58 -7.768 2.570 15.784 1.00 0.00 N ATOM 915 CA LYS A 58 -9.124 2.108 16.038 1.00 0.00 C ATOM 916 C LYS A 58 -9.190 0.588 15.975 1.00 0.00 C ATOM 917 O LYS A 58 -9.874 -0.047 16.779 1.00 0.00 O ATOM 918 CB LYS A 58 -10.100 2.738 15.033 1.00 0.00 C ATOM 919 CG LYS A 58 -10.249 1.972 13.726 1.00 0.00 C ATOM 920 CD LYS A 58 -11.410 2.500 12.900 1.00 0.00 C ATOM 921 CE LYS A 58 -11.215 3.962 12.535 1.00 0.00 C ATOM 922 NZ LYS A 58 -12.177 4.406 11.489 1.00 0.00 N ATOM 0 H LYS A 58 -7.579 2.805 14.810 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.416 2.420 17.041 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -11.080 2.822 15.503 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.766 3.751 14.809 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.327 2.050 13.150 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.404 0.914 13.939 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.510 1.907 11.991 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -12.338 2.384 13.460 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -11.337 4.578 13.426 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.196 4.115 12.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -12.011 5.409 11.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.043 3.835 10.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -13.149 4.285 11.838 1.00 0.00 H new ATOM 936 N ASP A 59 -8.470 0.006 15.020 1.00 0.00 N ATOM 937 CA ASP A 59 -8.446 -1.435 14.866 1.00 0.00 C ATOM 938 C ASP A 59 -7.816 -2.057 16.097 1.00 0.00 C ATOM 939 O ASP A 59 -8.207 -3.134 16.529 1.00 0.00 O ATOM 940 CB ASP A 59 -7.676 -1.816 13.597 1.00 0.00 C ATOM 941 CG ASP A 59 -8.078 -3.170 13.050 1.00 0.00 C ATOM 942 OD1 ASP A 59 -9.241 -3.574 13.259 1.00 0.00 O ATOM 943 OD2 ASP A 59 -7.231 -3.822 12.404 1.00 0.00 O ATOM 0 H ASP A 59 -7.898 0.514 14.345 1.00 0.00 H new ATOM 0 HA ASP A 59 -9.463 -1.813 14.764 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -7.844 -1.056 12.834 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -6.608 -1.819 13.813 1.00 0.00 H new ATOM 948 N LYS A 60 -6.845 -1.353 16.672 1.00 0.00 N ATOM 949 CA LYS A 60 -6.179 -1.829 17.875 1.00 0.00 C ATOM 950 C LYS A 60 -7.206 -2.006 18.986 1.00 0.00 C ATOM 951 O LYS A 60 -7.028 -2.794 19.915 1.00 0.00 O ATOM 952 CB LYS A 60 -5.071 -0.853 18.307 1.00 0.00 C ATOM 953 CG LYS A 60 -5.539 0.284 19.216 1.00 0.00 C ATOM 954 CD LYS A 60 -4.755 0.314 20.519 1.00 0.00 C ATOM 955 CE LYS A 60 -3.477 1.124 20.382 1.00 0.00 C ATOM 956 NZ LYS A 60 -3.728 2.586 20.518 1.00 0.00 N ATOM 0 H LYS A 60 -6.505 -0.456 16.325 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.711 -2.791 17.666 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -4.292 -1.415 18.822 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.617 -0.423 17.415 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -5.423 1.236 18.698 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -6.601 0.165 19.432 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -5.375 0.741 21.308 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -4.511 -0.704 20.821 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.763 0.806 21.142 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -3.022 0.923 19.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -2.831 3.103 20.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -4.390 2.895 19.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -4.139 2.782 21.453 1.00 0.00 H new ATOM 970 N GLN A 61 -8.275 -1.236 18.864 1.00 0.00 N ATOM 971 CA GLN A 61 -9.356 -1.239 19.817 1.00 0.00 C ATOM 972 C GLN A 61 -10.384 -2.317 19.474 1.00 0.00 C ATOM 973 O GLN A 61 -10.847 -3.043 20.343 1.00 0.00 O ATOM 974 CB GLN A 61 -9.999 0.155 19.849 1.00 0.00 C ATOM 975 CG GLN A 61 -11.517 0.152 19.787 1.00 0.00 C ATOM 976 CD GLN A 61 -12.161 0.702 21.046 1.00 0.00 C ATOM 977 OE1 GLN A 61 -11.537 0.447 22.194 1.00 0.00 O flip ATOM 978 NE2 GLN A 61 -13.206 1.351 20.990 1.00 0.00 N flip ATOM 0 H GLN A 61 -8.411 -0.587 18.089 1.00 0.00 H new ATOM 0 HA GLN A 61 -8.965 -1.473 20.807 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -9.687 0.664 20.761 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -9.615 0.737 19.011 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -11.842 0.743 18.931 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -11.867 -0.867 19.622 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -13.652 1.523 20.089 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -13.626 1.716 21.845 1.00 0.00 H new ATOM 987 N ARG A 62 -10.752 -2.405 18.207 1.00 0.00 N ATOM 988 CA ARG A 62 -11.732 -3.389 17.778 1.00 0.00 C ATOM 989 C ARG A 62 -11.155 -4.801 17.813 1.00 0.00 C ATOM 990 O ARG A 62 -11.894 -5.785 17.815 1.00 0.00 O ATOM 991 CB ARG A 62 -12.223 -3.081 16.366 1.00 0.00 C ATOM 992 CG ARG A 62 -12.613 -4.328 15.591 1.00 0.00 C ATOM 993 CD ARG A 62 -13.065 -3.995 14.182 1.00 0.00 C ATOM 994 NE ARG A 62 -11.934 -3.760 13.289 1.00 0.00 N ATOM 995 CZ ARG A 62 -12.052 -3.615 11.969 1.00 0.00 C ATOM 996 NH1 ARG A 62 -13.245 -3.679 11.392 1.00 0.00 N ATOM 997 NH2 ARG A 62 -10.975 -3.407 11.225 1.00 0.00 N ATOM 0 H ARG A 62 -10.390 -1.811 17.461 1.00 0.00 H new ATOM 0 HA ARG A 62 -12.569 -3.336 18.474 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -13.081 -2.412 16.423 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.441 -2.551 15.822 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -11.764 -5.011 15.549 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.414 -4.847 16.117 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -13.671 -4.813 13.792 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -13.700 -3.110 14.204 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.001 -3.704 13.698 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -14.078 -3.840 11.959 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -13.330 -3.567 10.382 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -10.055 -3.358 11.662 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -11.066 -3.296 10.215 1.00 0.00 H new ATOM 1011 N TYR A 63 -9.836 -4.892 17.833 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.166 -6.184 17.857 1.00 0.00 C ATOM 1013 C TYR A 63 -8.988 -6.617 19.281 1.00 0.00 C ATOM 1014 O TYR A 63 -9.404 -7.701 19.670 1.00 0.00 O ATOM 1015 CB TYR A 63 -7.821 -6.116 17.144 1.00 0.00 C ATOM 1016 CG TYR A 63 -7.884 -6.642 15.731 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -8.194 -5.800 14.674 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -7.645 -7.982 15.456 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -8.263 -6.277 13.379 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -7.713 -8.467 14.165 1.00 0.00 C ATOM 1021 CZ TYR A 63 -8.022 -7.610 13.129 1.00 0.00 C ATOM 1022 OH TYR A 63 -8.090 -8.089 11.842 1.00 0.00 O ATOM 0 H TYR A 63 -9.207 -4.089 17.833 1.00 0.00 H new ATOM 0 HA TYR A 63 -9.780 -6.914 17.329 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -7.475 -5.083 17.128 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -7.086 -6.689 17.708 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -8.385 -4.754 14.866 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -7.402 -8.655 16.265 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -8.505 -5.608 12.567 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -7.525 -9.512 13.967 1.00 0.00 H new ATOM 0 HH TYR A 63 -7.892 -9.049 11.839 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.403 -5.742 20.073 1.00 0.00 N ATOM 1033 CA HIS A 64 -8.217 -6.030 21.454 1.00 0.00 C ATOM 1034 C HIS A 64 -9.590 -6.119 22.116 1.00 0.00 C ATOM 1035 O HIS A 64 -9.724 -6.642 23.197 1.00 0.00 O ATOM 1036 CB HIS A 64 -7.339 -4.947 22.095 1.00 0.00 C ATOM 1037 CG HIS A 64 -8.105 -3.777 22.585 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -9.222 -3.331 21.951 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -7.913 -2.959 23.638 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -9.699 -2.285 22.578 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -8.925 -2.031 23.617 1.00 0.00 N ATOM 0 H HIS A 64 -8.054 -4.832 19.772 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.704 -6.982 21.588 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.787 -5.384 22.927 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.602 -4.609 21.366 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -9.627 -3.748 21.113 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -7.114 -3.021 24.362 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -10.577 -1.725 22.293 1.00 0.00 H new