USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=12 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 : amide:sc= -1.73 K(o=-13,f=-10) USER MOD Set 1.2: A 64 HIS : no HE2:sc= -11.5! C(o=-13!,f=-16!) USER MOD Set 2.1: A 27 ASN : amide:sc= -6.41! K(o=-5.8!,f=-2.9) USER MOD Set 2.2: A 38 LYS NZ :NH3+ -125:sc= 0.575 (180deg=-1.18) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -2.26 USER MOD Single : A 13 MET CE :methyl 177:sc= -3.06! (180deg=-3.09!) USER MOD Single : A 17 ASN : amide:sc= -0.598 X(o=-0.6,f=-0.4) USER MOD Single : A 19 THR OG1 : rot 171:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.131 USER MOD Single : A 24 LYS NZ :NH3+ 140:sc= -1.45! (180deg=-2.43!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 151:sc= -4.9! (180deg=-7.49!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -5.417 -6.116 15.460 1.00 0.00 N ATOM 108 CA ALA A 8 -5.344 -4.862 14.690 1.00 0.00 C ATOM 109 C ALA A 8 -4.124 -4.735 13.783 1.00 0.00 C ATOM 110 O ALA A 8 -3.192 -5.538 13.825 1.00 0.00 O ATOM 111 CB ALA A 8 -5.427 -3.661 15.613 1.00 0.00 C ATOM 0 HA ALA A 8 -6.207 -4.892 14.024 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.371 -2.745 15.024 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.371 -3.685 16.158 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.599 -3.688 16.321 1.00 0.00 H new ATOM 117 N THR A 9 -4.188 -3.700 12.940 1.00 0.00 N ATOM 118 CA THR A 9 -3.157 -3.385 11.957 1.00 0.00 C ATOM 119 C THR A 9 -2.542 -2.005 12.225 1.00 0.00 C ATOM 120 O THR A 9 -3.247 -1.068 12.591 1.00 0.00 O ATOM 121 CB THR A 9 -3.802 -3.392 10.573 1.00 0.00 C ATOM 122 OG1 THR A 9 -4.955 -4.215 10.560 1.00 0.00 O ATOM 123 CG2 THR A 9 -2.886 -3.881 9.487 1.00 0.00 C ATOM 0 H THR A 9 -4.973 -3.049 12.924 1.00 0.00 H new ATOM 0 HA THR A 9 -2.361 -4.127 12.020 1.00 0.00 H new ATOM 0 HB THR A 9 -4.054 -2.351 10.372 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.354 -4.205 9.665 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.410 -3.859 8.532 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.008 -3.237 9.434 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.574 -4.902 9.706 1.00 0.00 H new ATOM 131 N THR A 10 -1.228 -1.883 12.037 1.00 0.00 N ATOM 132 CA THR A 10 -0.528 -0.624 12.251 1.00 0.00 C ATOM 133 C THR A 10 -0.922 0.385 11.200 1.00 0.00 C ATOM 134 O THR A 10 -1.261 0.022 10.073 1.00 0.00 O ATOM 135 CB THR A 10 0.986 -0.847 12.218 1.00 0.00 C ATOM 136 OG1 THR A 10 1.308 -1.989 11.443 1.00 0.00 O ATOM 137 CG2 THR A 10 1.592 -1.039 13.591 1.00 0.00 C ATOM 0 H THR A 10 -0.626 -2.649 11.735 1.00 0.00 H new ATOM 0 HA THR A 10 -0.808 -0.237 13.231 1.00 0.00 H new ATOM 0 HB THR A 10 1.402 0.059 11.778 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.280 -2.114 11.433 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.667 -1.192 13.496 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.404 -0.154 14.199 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.142 -1.910 14.069 1.00 0.00 H new ATOM 145 N ALA A 11 -0.850 1.659 11.566 1.00 0.00 N ATOM 146 CA ALA A 11 -1.166 2.727 10.650 1.00 0.00 C ATOM 147 C ALA A 11 -0.509 2.439 9.318 1.00 0.00 C ATOM 148 O ALA A 11 -1.119 2.568 8.257 1.00 0.00 O ATOM 149 CB ALA A 11 -0.677 4.040 11.221 1.00 0.00 C ATOM 0 H ALA A 11 -0.573 1.970 12.497 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.244 2.797 10.504 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.915 4.849 10.530 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.165 4.225 12.178 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.402 3.994 11.367 1.00 0.00 H new ATOM 155 N PHE A 12 0.756 2.052 9.401 1.00 0.00 N ATOM 156 CA PHE A 12 1.557 1.737 8.228 1.00 0.00 C ATOM 157 C PHE A 12 1.068 0.481 7.530 1.00 0.00 C ATOM 158 O PHE A 12 1.130 0.369 6.307 1.00 0.00 O ATOM 159 CB PHE A 12 3.000 1.514 8.661 1.00 0.00 C ATOM 160 CG PHE A 12 3.984 1.569 7.528 1.00 0.00 C ATOM 161 CD1 PHE A 12 3.997 0.577 6.562 1.00 0.00 C ATOM 162 CD2 PHE A 12 4.896 2.607 7.431 1.00 0.00 C ATOM 163 CE1 PHE A 12 4.903 0.617 5.520 1.00 0.00 C ATOM 164 CE2 PHE A 12 5.804 2.654 6.390 1.00 0.00 C ATOM 165 CZ PHE A 12 5.808 1.656 5.434 1.00 0.00 C ATOM 0 H PHE A 12 1.256 1.948 10.284 1.00 0.00 H new ATOM 0 HA PHE A 12 1.475 2.572 7.533 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.269 2.268 9.401 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.077 0.544 9.151 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.291 -0.238 6.624 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.898 3.388 8.177 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.903 -0.164 4.774 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.509 3.469 6.324 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.518 1.689 4.621 1.00 0.00 H new ATOM 175 N MET A 13 0.614 -0.477 8.314 1.00 0.00 N ATOM 176 CA MET A 13 0.152 -1.726 7.767 1.00 0.00 C ATOM 177 C MET A 13 -1.194 -1.536 7.108 1.00 0.00 C ATOM 178 O MET A 13 -1.365 -1.841 5.929 1.00 0.00 O ATOM 179 CB MET A 13 0.068 -2.784 8.868 1.00 0.00 C ATOM 180 CG MET A 13 1.358 -3.565 9.059 1.00 0.00 C ATOM 181 SD MET A 13 1.362 -5.132 8.166 1.00 0.00 S ATOM 182 CE MET A 13 0.356 -4.714 6.743 1.00 0.00 C ATOM 0 H MET A 13 0.557 -0.409 9.330 1.00 0.00 H new ATOM 0 HA MET A 13 0.862 -2.068 7.014 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.196 -2.299 9.808 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.737 -3.480 8.631 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.199 -2.958 8.723 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.508 -3.757 10.121 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.309 -5.568 6.067 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.651 -4.456 7.072 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.797 -3.863 6.223 1.00 0.00 H new ATOM 192 N LEU A 14 -2.160 -1.060 7.879 1.00 0.00 N ATOM 193 CA LEU A 14 -3.497 -0.869 7.367 1.00 0.00 C ATOM 194 C LEU A 14 -3.527 0.027 6.135 1.00 0.00 C ATOM 195 O LEU A 14 -4.386 -0.141 5.268 1.00 0.00 O ATOM 196 CB LEU A 14 -4.440 -0.422 8.507 1.00 0.00 C ATOM 197 CG LEU A 14 -4.797 1.067 8.696 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.112 1.610 9.917 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.475 1.951 7.521 1.00 0.00 C ATOM 0 H LEU A 14 -2.038 -0.801 8.858 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.876 -1.824 7.004 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.378 -0.963 8.378 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.999 -0.767 9.442 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.881 1.087 8.804 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.370 2.662 10.042 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.435 1.050 10.795 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.032 1.513 9.802 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.762 2.978 7.749 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.405 1.910 7.317 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.025 1.607 6.645 1.00 0.00 H new ATOM 211 N TRP A 15 -2.584 0.958 6.034 1.00 0.00 N ATOM 212 CA TRP A 15 -2.534 1.833 4.871 1.00 0.00 C ATOM 213 C TRP A 15 -1.796 1.118 3.766 1.00 0.00 C ATOM 214 O TRP A 15 -2.240 1.083 2.624 1.00 0.00 O ATOM 215 CB TRP A 15 -1.841 3.163 5.180 1.00 0.00 C ATOM 216 CG TRP A 15 -1.041 3.690 4.019 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.446 4.589 3.072 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.302 3.333 3.678 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.433 4.810 2.166 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.650 4.049 2.517 1.00 0.00 C ATOM 221 CE3 TRP A 15 1.248 2.476 4.243 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.910 3.920 1.922 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.482 2.365 3.638 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.788 3.078 2.506 1.00 0.00 C ATOM 0 H TRP A 15 -1.857 1.124 6.730 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.555 2.065 4.569 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.592 3.901 5.462 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.183 3.033 6.039 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.419 5.057 3.039 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.481 5.438 1.364 1.00 0.00 H new ATOM 0 HE3 TRP A 15 1.018 1.912 5.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.169 4.472 1.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 3.222 1.704 4.063 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.768 2.961 2.066 1.00 0.00 H new ATOM 235 N LEU A 16 -0.677 0.511 4.133 1.00 0.00 N ATOM 236 CA LEU A 16 0.103 -0.239 3.176 1.00 0.00 C ATOM 237 C LEU A 16 -0.731 -1.386 2.650 1.00 0.00 C ATOM 238 O LEU A 16 -0.464 -1.934 1.603 1.00 0.00 O ATOM 239 CB LEU A 16 1.379 -0.793 3.803 1.00 0.00 C ATOM 240 CG LEU A 16 2.246 -1.584 2.830 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.817 -0.657 1.782 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.366 -2.310 3.557 1.00 0.00 C ATOM 0 H LEU A 16 -0.296 0.526 5.079 1.00 0.00 H new ATOM 0 HA LEU A 16 0.388 0.433 2.366 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.963 0.034 4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.112 -1.435 4.642 1.00 0.00 H new ATOM 0 HG LEU A 16 1.621 -2.334 2.345 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.436 -1.228 1.090 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.003 -0.182 1.234 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.425 0.108 2.265 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.967 -2.865 2.837 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.995 -1.585 4.072 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.940 -3.002 4.284 1.00 0.00 H new ATOM 254 N ASN A 17 -1.756 -1.736 3.381 1.00 0.00 N ATOM 255 CA ASN A 17 -2.633 -2.806 2.992 1.00 0.00 C ATOM 256 C ASN A 17 -3.509 -2.375 1.820 1.00 0.00 C ATOM 257 O ASN A 17 -3.524 -2.987 0.726 1.00 0.00 O ATOM 258 CB ASN A 17 -3.514 -3.137 4.211 1.00 0.00 C ATOM 259 CG ASN A 17 -3.341 -4.556 4.705 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.164 -5.488 3.918 1.00 0.00 O ATOM 261 ND2 ASN A 17 -3.392 -4.723 6.021 1.00 0.00 N ATOM 0 H ASN A 17 -2.006 -1.287 4.262 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.058 -3.677 2.677 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.277 -2.446 5.020 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.560 -2.975 3.950 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.282 -5.655 6.421 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.541 -3.920 6.632 1.00 0.00 H new ATOM 268 N ASP A 18 -4.155 -1.245 2.043 1.00 0.00 N ATOM 269 CA ASP A 18 -5.017 -0.646 1.059 1.00 0.00 C ATOM 270 C ASP A 18 -4.233 0.049 -0.024 1.00 0.00 C ATOM 271 O ASP A 18 -4.708 0.182 -1.152 1.00 0.00 O ATOM 272 CB ASP A 18 -5.979 0.339 1.724 1.00 0.00 C ATOM 273 CG ASP A 18 -7.304 0.435 0.995 1.00 0.00 C ATOM 274 OD1 ASP A 18 -7.389 1.205 0.015 1.00 0.00 O ATOM 275 OD2 ASP A 18 -8.258 -0.261 1.404 1.00 0.00 O ATOM 0 H ASP A 18 -4.092 -0.721 2.916 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.588 -1.449 0.593 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.156 0.030 2.754 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.516 1.325 1.762 1.00 0.00 H new ATOM 280 N THR A 19 -3.037 0.511 0.305 1.00 0.00 N ATOM 281 CA THR A 19 -2.216 1.206 -0.654 1.00 0.00 C ATOM 282 C THR A 19 -1.112 0.325 -1.211 1.00 0.00 C ATOM 283 O THR A 19 -0.695 0.537 -2.335 1.00 0.00 O ATOM 284 CB THR A 19 -1.634 2.440 0.007 1.00 0.00 C ATOM 285 OG1 THR A 19 -2.165 3.622 -0.563 1.00 0.00 O ATOM 286 CG2 THR A 19 -0.125 2.535 -0.049 1.00 0.00 C ATOM 0 H THR A 19 -2.620 0.414 1.231 1.00 0.00 H new ATOM 0 HA THR A 19 -2.840 1.492 -1.501 1.00 0.00 H new ATOM 0 HB THR A 19 -1.919 2.340 1.054 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.891 4.395 -0.027 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.201 3.449 0.448 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.313 1.673 0.454 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.200 2.552 -1.089 1.00 0.00 H new ATOM 294 N ARG A 20 -0.647 -0.678 -0.456 1.00 0.00 N ATOM 295 CA ARG A 20 0.394 -1.553 -0.990 1.00 0.00 C ATOM 296 C ARG A 20 -0.157 -2.187 -2.222 1.00 0.00 C ATOM 297 O ARG A 20 0.550 -2.379 -3.212 1.00 0.00 O ATOM 298 CB ARG A 20 0.885 -2.620 -0.006 1.00 0.00 C ATOM 299 CG ARG A 20 0.141 -3.946 -0.076 1.00 0.00 C ATOM 300 CD ARG A 20 0.969 -5.065 0.530 1.00 0.00 C ATOM 301 NE ARG A 20 0.140 -6.050 1.215 1.00 0.00 N ATOM 302 CZ ARG A 20 0.575 -7.249 1.596 1.00 0.00 C ATOM 303 NH1 ARG A 20 1.829 -7.615 1.361 1.00 0.00 N ATOM 304 NH2 ARG A 20 -0.248 -8.086 2.214 1.00 0.00 N ATOM 0 H ARG A 20 -0.962 -0.896 0.489 1.00 0.00 H new ATOM 0 HA ARG A 20 1.276 -0.948 -1.200 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.944 -2.804 -0.190 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.801 -2.226 1.007 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.808 -3.863 0.453 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.092 -4.182 -1.114 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.543 -5.557 -0.255 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.687 -4.644 1.233 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.830 -5.806 1.414 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.466 -6.976 0.886 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.155 -8.535 1.656 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.213 -7.811 2.397 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.084 -9.005 2.506 1.00 0.00 H new ATOM 318 N GLU A 21 -1.460 -2.430 -2.195 1.00 0.00 N ATOM 319 CA GLU A 21 -2.094 -2.950 -3.385 1.00 0.00 C ATOM 320 C GLU A 21 -1.870 -1.896 -4.480 1.00 0.00 C ATOM 321 O GLU A 21 -1.516 -2.200 -5.629 1.00 0.00 O ATOM 322 CB GLU A 21 -3.587 -3.206 -3.128 1.00 0.00 C ATOM 323 CG GLU A 21 -4.501 -2.776 -4.262 1.00 0.00 C ATOM 324 CD GLU A 21 -5.823 -3.518 -4.260 1.00 0.00 C ATOM 325 OE1 GLU A 21 -5.887 -4.619 -4.845 1.00 0.00 O ATOM 326 OE2 GLU A 21 -6.796 -2.997 -3.673 1.00 0.00 O ATOM 0 H GLU A 21 -2.073 -2.281 -1.394 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.672 -3.908 -3.688 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.734 -4.270 -2.942 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.882 -2.680 -2.220 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.690 -1.705 -4.185 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.996 -2.943 -5.214 1.00 0.00 H new ATOM 333 N SER A 22 -2.078 -0.642 -4.074 1.00 0.00 N ATOM 334 CA SER A 22 -1.913 0.502 -4.960 1.00 0.00 C ATOM 335 C SER A 22 -0.453 0.692 -5.374 1.00 0.00 C ATOM 336 O SER A 22 -0.155 1.456 -6.288 1.00 0.00 O ATOM 337 CB SER A 22 -2.425 1.776 -4.288 1.00 0.00 C ATOM 338 OG SER A 22 -3.737 1.597 -3.782 1.00 0.00 O ATOM 0 H SER A 22 -2.364 -0.396 -3.126 1.00 0.00 H new ATOM 0 HA SER A 22 -2.498 0.303 -5.858 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.754 2.057 -3.476 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.418 2.597 -5.005 1.00 0.00 H new ATOM 0 HG SER A 22 -4.039 2.426 -3.356 1.00 0.00 H new ATOM 344 N ILE A 23 0.445 0.015 -4.668 1.00 0.00 N ATOM 345 CA ILE A 23 1.872 0.125 -4.930 1.00 0.00 C ATOM 346 C ILE A 23 2.313 -0.806 -6.031 1.00 0.00 C ATOM 347 O ILE A 23 3.137 -0.440 -6.869 1.00 0.00 O ATOM 348 CB ILE A 23 2.706 -0.170 -3.675 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.289 0.779 -2.573 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.193 -0.028 -3.971 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.051 0.599 -1.281 1.00 0.00 C ATOM 0 H ILE A 23 0.206 -0.619 -3.906 1.00 0.00 H new ATOM 0 HA ILE A 23 2.041 1.156 -5.241 1.00 0.00 H new ATOM 0 HB ILE A 23 2.529 -1.197 -3.356 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.422 1.803 -2.921 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.225 0.645 -2.376 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.766 -0.241 -3.068 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.477 -0.730 -4.755 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.403 0.989 -4.302 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.692 1.317 -0.544 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.898 -0.413 -0.906 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.114 0.763 -1.459 1.00 0.00 H new ATOM 363 N LYS A 24 1.791 -2.017 -6.024 1.00 0.00 N ATOM 364 CA LYS A 24 2.189 -2.965 -7.033 1.00 0.00 C ATOM 365 C LYS A 24 1.624 -2.583 -8.396 1.00 0.00 C ATOM 366 O LYS A 24 2.237 -2.862 -9.426 1.00 0.00 O ATOM 367 CB LYS A 24 1.793 -4.389 -6.656 1.00 0.00 C ATOM 368 CG LYS A 24 2.919 -5.390 -6.860 1.00 0.00 C ATOM 369 CD LYS A 24 3.671 -5.656 -5.565 1.00 0.00 C ATOM 370 CE LYS A 24 3.418 -7.068 -5.055 1.00 0.00 C ATOM 371 NZ LYS A 24 4.670 -7.874 -5.007 1.00 0.00 N ATOM 0 H LYS A 24 1.108 -2.357 -5.347 1.00 0.00 H new ATOM 0 HA LYS A 24 3.277 -2.935 -7.097 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.480 -4.409 -5.612 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.932 -4.691 -7.253 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.511 -6.325 -7.243 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.611 -5.012 -7.613 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.739 -5.512 -5.727 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.363 -4.934 -4.809 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.978 -7.021 -4.059 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.692 -7.563 -5.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.676 -8.454 -4.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.716 -8.493 -5.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.493 -7.238 -5.002 1.00 0.00 H new ATOM 385 N ARG A 25 0.472 -1.915 -8.407 1.00 0.00 N ATOM 386 CA ARG A 25 -0.125 -1.475 -9.668 1.00 0.00 C ATOM 387 C ARG A 25 0.752 -0.385 -10.292 1.00 0.00 C ATOM 388 O ARG A 25 1.062 -0.409 -11.483 1.00 0.00 O ATOM 389 CB ARG A 25 -1.548 -0.952 -9.432 1.00 0.00 C ATOM 390 CG ARG A 25 -1.613 0.500 -8.973 1.00 0.00 C ATOM 391 CD ARG A 25 -3.026 0.907 -8.596 1.00 0.00 C ATOM 392 NE ARG A 25 -3.687 -0.118 -7.799 1.00 0.00 N ATOM 393 CZ ARG A 25 -5.010 -0.261 -7.723 1.00 0.00 C ATOM 394 NH1 ARG A 25 -5.814 0.574 -8.370 1.00 0.00 N ATOM 395 NH2 ARG A 25 -5.530 -1.238 -6.995 1.00 0.00 N ATOM 0 H ARG A 25 -0.060 -1.669 -7.572 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.185 -2.321 -10.353 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.118 -1.055 -10.355 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.034 -1.579 -8.685 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.953 0.641 -8.117 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.247 1.150 -9.768 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.998 1.842 -8.036 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.605 1.094 -9.501 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.103 -0.764 -7.268 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.420 1.331 -8.929 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.826 0.459 -8.308 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.918 -1.881 -6.493 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.542 -1.347 -6.937 1.00 0.00 H new ATOM 409 N GLU A 26 1.144 0.557 -9.444 1.00 0.00 N ATOM 410 CA GLU A 26 1.992 1.667 -9.852 1.00 0.00 C ATOM 411 C GLU A 26 3.377 1.151 -10.212 1.00 0.00 C ATOM 412 O GLU A 26 4.186 1.868 -10.803 1.00 0.00 O ATOM 413 CB GLU A 26 2.082 2.728 -8.755 1.00 0.00 C ATOM 414 CG GLU A 26 2.431 2.167 -7.392 1.00 0.00 C ATOM 415 CD GLU A 26 2.562 3.250 -6.338 1.00 0.00 C ATOM 416 OE1 GLU A 26 3.541 4.023 -6.399 1.00 0.00 O ATOM 417 OE2 GLU A 26 1.684 3.326 -5.453 1.00 0.00 O ATOM 0 H GLU A 26 0.884 0.573 -8.458 1.00 0.00 H new ATOM 0 HA GLU A 26 1.547 2.137 -10.729 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.832 3.467 -9.037 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.128 3.252 -8.689 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.662 1.457 -7.086 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.368 1.613 -7.459 1.00 0.00 H new ATOM 424 N ASN A 27 3.633 -0.115 -9.883 1.00 0.00 N ATOM 425 CA ASN A 27 4.893 -0.742 -10.201 1.00 0.00 C ATOM 426 C ASN A 27 4.705 -2.249 -10.329 1.00 0.00 C ATOM 427 O ASN A 27 5.115 -3.014 -9.457 1.00 0.00 O ATOM 428 CB ASN A 27 5.950 -0.410 -9.148 1.00 0.00 C ATOM 429 CG ASN A 27 6.134 1.083 -8.970 1.00 0.00 C ATOM 430 OD1 ASN A 27 6.691 1.759 -9.836 1.00 0.00 O ATOM 431 ND2 ASN A 27 5.667 1.607 -7.845 1.00 0.00 N ATOM 0 H ASN A 27 2.973 -0.720 -9.394 1.00 0.00 H new ATOM 0 HA ASN A 27 5.246 -0.352 -11.156 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.663 -0.855 -8.195 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.900 -0.859 -9.436 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.763 2.607 -7.670 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.212 1.010 -7.154 1.00 0.00 H new ATOM 438 N PRO A 28 4.062 -2.695 -11.427 1.00 0.00 N ATOM 439 CA PRO A 28 3.794 -4.118 -11.678 1.00 0.00 C ATOM 440 C PRO A 28 5.062 -4.914 -11.972 1.00 0.00 C ATOM 441 O PRO A 28 5.106 -5.703 -12.915 1.00 0.00 O ATOM 442 CB PRO A 28 2.876 -4.109 -12.911 1.00 0.00 C ATOM 443 CG PRO A 28 2.427 -2.694 -13.066 1.00 0.00 C ATOM 444 CD PRO A 28 3.528 -1.849 -12.501 1.00 0.00 C ATOM 0 HA PRO A 28 3.353 -4.598 -10.804 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.408 -4.451 -13.799 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.026 -4.777 -12.772 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.249 -2.453 -14.114 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.491 -2.521 -12.536 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.286 -1.617 -13.249 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.155 -0.898 -12.120 1.00 0.00 H new ATOM 452 N GLY A 29 6.087 -4.705 -11.157 1.00 0.00 N ATOM 453 CA GLY A 29 7.338 -5.411 -11.339 1.00 0.00 C ATOM 454 C GLY A 29 8.241 -5.310 -10.126 1.00 0.00 C ATOM 455 O GLY A 29 9.430 -5.620 -10.206 1.00 0.00 O ATOM 0 H GLY A 29 6.073 -4.056 -10.370 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.132 -6.461 -11.549 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.856 -5.008 -12.209 1.00 0.00 H new ATOM 459 N ILE A 30 7.683 -4.877 -8.995 1.00 0.00 N ATOM 460 CA ILE A 30 8.447 -4.744 -7.779 1.00 0.00 C ATOM 461 C ILE A 30 8.446 -6.052 -7.000 1.00 0.00 C ATOM 462 O ILE A 30 8.328 -7.135 -7.572 1.00 0.00 O ATOM 463 CB ILE A 30 7.901 -3.593 -6.893 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.585 -3.984 -6.201 1.00 0.00 C ATOM 465 CG2 ILE A 30 7.700 -2.338 -7.722 1.00 0.00 C ATOM 466 CD1 ILE A 30 5.946 -2.850 -5.423 1.00 0.00 C ATOM 0 H ILE A 30 6.701 -4.615 -8.908 1.00 0.00 H new ATOM 0 HA ILE A 30 9.472 -4.500 -8.057 1.00 0.00 H new ATOM 0 HB ILE A 30 8.641 -3.396 -6.117 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.881 -4.339 -6.953 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.774 -4.817 -5.523 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.317 -1.540 -7.087 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.652 -2.032 -8.155 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.986 -2.540 -8.521 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.022 -3.200 -4.962 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.632 -2.509 -4.647 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.724 -2.024 -6.099 1.00 0.00 H new ATOM 478 N LYS A 31 8.582 -5.935 -5.696 1.00 0.00 N ATOM 479 CA LYS A 31 8.605 -7.062 -4.807 1.00 0.00 C ATOM 480 C LYS A 31 8.154 -6.616 -3.441 1.00 0.00 C ATOM 481 O LYS A 31 8.294 -5.455 -3.070 1.00 0.00 O ATOM 482 CB LYS A 31 10.016 -7.649 -4.725 1.00 0.00 C ATOM 483 CG LYS A 31 10.198 -8.918 -5.538 1.00 0.00 C ATOM 484 CD LYS A 31 9.368 -10.063 -4.980 1.00 0.00 C ATOM 485 CE LYS A 31 10.007 -10.659 -3.735 1.00 0.00 C ATOM 486 NZ LYS A 31 11.125 -11.583 -4.074 1.00 0.00 N ATOM 0 H LYS A 31 8.681 -5.037 -5.223 1.00 0.00 H new ATOM 0 HA LYS A 31 7.934 -7.834 -5.185 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.731 -6.902 -5.069 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.252 -7.859 -3.682 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.913 -8.732 -6.573 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.251 -9.200 -5.543 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.367 -9.705 -4.741 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.257 -10.837 -5.739 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.379 -9.857 -3.098 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.252 -11.197 -3.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.534 -11.968 -3.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.765 -12.363 -4.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.857 -11.064 -4.599 1.00 0.00 H new ATOM 500 N VAL A 32 7.633 -7.562 -2.706 1.00 0.00 N ATOM 501 CA VAL A 32 7.160 -7.361 -1.351 1.00 0.00 C ATOM 502 C VAL A 32 8.001 -6.339 -0.581 1.00 0.00 C ATOM 503 O VAL A 32 7.508 -5.649 0.312 1.00 0.00 O ATOM 504 CB VAL A 32 7.213 -8.713 -0.615 1.00 0.00 C ATOM 505 CG1 VAL A 32 7.780 -9.800 -1.519 1.00 0.00 C ATOM 506 CG2 VAL A 32 8.033 -8.623 0.657 1.00 0.00 C ATOM 0 H VAL A 32 7.520 -8.520 -3.036 1.00 0.00 H new ATOM 0 HA VAL A 32 6.143 -6.971 -1.402 1.00 0.00 H new ATOM 0 HB VAL A 32 6.190 -8.973 -0.344 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.808 -10.746 -0.978 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.149 -9.905 -2.401 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.790 -9.528 -1.826 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.048 -9.595 1.150 1.00 0.00 H new ATOM 0 HG22 VAL A 32 9.052 -8.324 0.412 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.589 -7.885 1.325 1.00 0.00 H new ATOM 516 N THR A 33 9.278 -6.289 -0.917 1.00 0.00 N ATOM 517 CA THR A 33 10.231 -5.398 -0.252 1.00 0.00 C ATOM 518 C THR A 33 10.169 -3.962 -0.771 1.00 0.00 C ATOM 519 O THR A 33 10.453 -3.019 -0.029 1.00 0.00 O ATOM 520 CB THR A 33 11.650 -5.943 -0.415 1.00 0.00 C ATOM 521 OG1 THR A 33 12.174 -5.604 -1.685 1.00 0.00 O ATOM 522 CG2 THR A 33 11.727 -7.446 -0.272 1.00 0.00 C ATOM 0 H THR A 33 9.689 -6.860 -1.655 1.00 0.00 H new ATOM 0 HA THR A 33 9.954 -5.368 0.802 1.00 0.00 H new ATOM 0 HB THR A 33 12.232 -5.486 0.385 1.00 0.00 H new ATOM 0 HG1 THR A 33 13.083 -5.960 -1.769 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.760 -7.771 -0.398 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.374 -7.736 0.717 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.103 -7.916 -1.032 1.00 0.00 H new ATOM 530 N GLU A 34 9.764 -3.783 -2.022 1.00 0.00 N ATOM 531 CA GLU A 34 9.642 -2.447 -2.590 1.00 0.00 C ATOM 532 C GLU A 34 8.273 -1.871 -2.247 1.00 0.00 C ATOM 533 O GLU A 34 8.057 -0.664 -2.298 1.00 0.00 O ATOM 534 CB GLU A 34 9.847 -2.494 -4.111 1.00 0.00 C ATOM 535 CG GLU A 34 9.093 -1.417 -4.882 1.00 0.00 C ATOM 536 CD GLU A 34 9.835 -0.963 -6.124 1.00 0.00 C ATOM 537 OE1 GLU A 34 10.540 -1.796 -6.733 1.00 0.00 O ATOM 538 OE2 GLU A 34 9.711 0.225 -6.488 1.00 0.00 O ATOM 0 H GLU A 34 9.516 -4.540 -2.659 1.00 0.00 H new ATOM 0 HA GLU A 34 10.412 -1.803 -2.165 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.912 -2.399 -4.325 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.535 -3.472 -4.477 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.113 -1.799 -5.168 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.924 -0.560 -4.230 1.00 0.00 H new ATOM 545 N ILE A 35 7.358 -2.756 -1.879 1.00 0.00 N ATOM 546 CA ILE A 35 6.022 -2.345 -1.505 1.00 0.00 C ATOM 547 C ILE A 35 6.061 -1.748 -0.116 1.00 0.00 C ATOM 548 O ILE A 35 5.595 -0.632 0.123 1.00 0.00 O ATOM 549 CB ILE A 35 5.017 -3.513 -1.494 1.00 0.00 C ATOM 550 CG1 ILE A 35 5.416 -4.616 -2.475 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.634 -2.992 -1.817 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.430 -5.763 -2.516 1.00 0.00 C ATOM 0 H ILE A 35 7.521 -3.762 -1.833 1.00 0.00 H new ATOM 0 HA ILE A 35 5.690 -1.622 -2.250 1.00 0.00 H new ATOM 0 HB ILE A 35 5.018 -3.954 -0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 35 5.508 -4.189 -3.474 1.00 0.00 H new ATOM 0 HG13 ILE A 35 6.399 -5.000 -2.200 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.923 -3.818 -1.809 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.340 -2.253 -1.071 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.641 -2.529 -2.804 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.772 -6.511 -3.231 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.355 -6.214 -1.527 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.452 -5.391 -2.820 1.00 0.00 H new ATOM 564 N ALA A 36 6.630 -2.520 0.795 1.00 0.00 N ATOM 565 CA ALA A 36 6.752 -2.114 2.177 1.00 0.00 C ATOM 566 C ALA A 36 7.737 -0.964 2.338 1.00 0.00 C ATOM 567 O ALA A 36 7.679 -0.224 3.320 1.00 0.00 O ATOM 568 CB ALA A 36 7.184 -3.301 3.027 1.00 0.00 C ATOM 0 H ALA A 36 7.018 -3.442 0.594 1.00 0.00 H new ATOM 0 HA ALA A 36 5.777 -1.762 2.514 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.274 -2.990 4.068 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.440 -4.094 2.949 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.147 -3.670 2.674 1.00 0.00 H new ATOM 574 N LYS A 37 8.655 -0.824 1.385 1.00 0.00 N ATOM 575 CA LYS A 37 9.659 0.233 1.456 1.00 0.00 C ATOM 576 C LYS A 37 9.221 1.487 0.707 1.00 0.00 C ATOM 577 O LYS A 37 9.253 2.597 1.257 1.00 0.00 O ATOM 578 CB LYS A 37 10.989 -0.269 0.890 1.00 0.00 C ATOM 579 CG LYS A 37 12.163 0.645 1.198 1.00 0.00 C ATOM 580 CD LYS A 37 13.474 -0.124 1.230 1.00 0.00 C ATOM 581 CE LYS A 37 14.437 0.458 2.253 1.00 0.00 C ATOM 582 NZ LYS A 37 14.389 -0.280 3.545 1.00 0.00 N ATOM 0 H LYS A 37 8.724 -1.423 0.562 1.00 0.00 H new ATOM 0 HA LYS A 37 9.781 0.498 2.506 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.195 -1.260 1.293 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.897 -0.377 -0.191 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.220 1.432 0.446 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.003 1.133 2.159 1.00 0.00 H new ATOM 0 HD2 LYS A 37 13.278 -1.170 1.467 1.00 0.00 H new ATOM 0 HD3 LYS A 37 13.934 -0.102 0.242 1.00 0.00 H new ATOM 0 HE2 LYS A 37 15.451 0.427 1.855 1.00 0.00 H new ATOM 0 HE3 LYS A 37 14.194 1.507 2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 15.060 0.148 4.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.428 -0.229 3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.646 -1.275 3.386 1.00 0.00 H new ATOM 596 N LYS A 38 8.812 1.318 -0.547 1.00 0.00 N ATOM 597 CA LYS A 38 8.381 2.445 -1.358 1.00 0.00 C ATOM 598 C LYS A 38 7.048 3.002 -0.875 1.00 0.00 C ATOM 599 O LYS A 38 6.622 4.071 -1.313 1.00 0.00 O ATOM 600 CB LYS A 38 8.290 2.036 -2.830 1.00 0.00 C ATOM 601 CG LYS A 38 6.906 1.572 -3.268 1.00 0.00 C ATOM 602 CD LYS A 38 6.046 2.740 -3.728 1.00 0.00 C ATOM 603 CE LYS A 38 5.799 2.699 -5.228 1.00 0.00 C ATOM 604 NZ LYS A 38 6.079 4.011 -5.874 1.00 0.00 N ATOM 0 H LYS A 38 8.771 0.415 -1.019 1.00 0.00 H new ATOM 0 HA LYS A 38 9.125 3.235 -1.257 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.590 2.882 -3.449 1.00 0.00 H new ATOM 0 HB3 LYS A 38 9.005 1.235 -3.017 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.003 0.849 -4.078 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.414 1.060 -2.441 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.092 2.719 -3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.535 3.678 -3.465 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.428 1.931 -5.678 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.764 2.415 -5.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.241 4.323 -6.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.308 4.715 -5.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.884 3.913 -6.525 1.00 0.00 H new ATOM 618 N GLY A 39 6.406 2.296 0.047 1.00 0.00 N ATOM 619 CA GLY A 39 5.163 2.777 0.569 1.00 0.00 C ATOM 620 C GLY A 39 5.395 3.690 1.753 1.00 0.00 C ATOM 621 O GLY A 39 4.787 4.753 1.869 1.00 0.00 O ATOM 0 H GLY A 39 6.728 1.409 0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.620 3.314 -0.209 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.540 1.935 0.870 1.00 0.00 H new ATOM 625 N GLY A 40 6.283 3.270 2.632 1.00 0.00 N ATOM 626 CA GLY A 40 6.597 4.052 3.812 1.00 0.00 C ATOM 627 C GLY A 40 7.094 5.435 3.465 1.00 0.00 C ATOM 628 O GLY A 40 6.747 6.410 4.128 1.00 0.00 O ATOM 0 H GLY A 40 6.799 2.394 2.552 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.709 4.134 4.438 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.354 3.532 4.399 1.00 0.00 H new ATOM 632 N GLU A 41 7.904 5.526 2.419 1.00 0.00 N ATOM 633 CA GLU A 41 8.437 6.811 1.985 1.00 0.00 C ATOM 634 C GLU A 41 7.305 7.777 1.648 1.00 0.00 C ATOM 635 O GLU A 41 7.310 8.936 2.061 1.00 0.00 O ATOM 636 CB GLU A 41 9.323 6.620 0.757 1.00 0.00 C ATOM 637 CG GLU A 41 8.601 5.940 -0.397 1.00 0.00 C ATOM 638 CD GLU A 41 9.523 5.631 -1.561 1.00 0.00 C ATOM 639 OE1 GLU A 41 10.669 5.202 -1.312 1.00 0.00 O ATOM 640 OE2 GLU A 41 9.099 5.819 -2.720 1.00 0.00 O ATOM 0 H GLU A 41 8.206 4.730 1.857 1.00 0.00 H new ATOM 0 HA GLU A 41 9.027 7.230 2.800 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.691 7.591 0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.195 6.027 1.033 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.147 5.015 -0.042 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.790 6.581 -0.741 1.00 0.00 H new ATOM 647 N MET A 42 6.341 7.278 0.888 1.00 0.00 N ATOM 648 CA MET A 42 5.188 8.061 0.467 1.00 0.00 C ATOM 649 C MET A 42 4.195 8.215 1.602 1.00 0.00 C ATOM 650 O MET A 42 3.554 9.256 1.750 1.00 0.00 O ATOM 651 CB MET A 42 4.509 7.368 -0.704 1.00 0.00 C ATOM 652 CG MET A 42 4.197 5.911 -0.423 1.00 0.00 C ATOM 653 SD MET A 42 3.503 5.067 -1.852 1.00 0.00 S ATOM 654 CE MET A 42 1.894 4.640 -1.210 1.00 0.00 C ATOM 0 H MET A 42 6.336 6.317 0.545 1.00 0.00 H new ATOM 0 HA MET A 42 5.532 9.052 0.170 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.585 7.893 -0.945 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.151 7.435 -1.582 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.109 5.401 -0.111 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.496 5.847 0.409 1.00 0.00 H new ATOM 0 HE1 MET A 42 1.176 4.595 -2.029 1.00 0.00 H new ATOM 0 HE2 MET A 42 1.945 3.669 -0.718 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.577 5.395 -0.490 1.00 0.00 H new ATOM 664 N TRP A 43 4.070 7.164 2.396 1.00 0.00 N ATOM 665 CA TRP A 43 3.161 7.145 3.514 1.00 0.00 C ATOM 666 C TRP A 43 3.537 8.185 4.575 1.00 0.00 C ATOM 667 O TRP A 43 2.693 8.962 5.021 1.00 0.00 O ATOM 668 CB TRP A 43 3.169 5.730 4.074 1.00 0.00 C ATOM 669 CG TRP A 43 2.953 5.619 5.530 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.903 5.561 6.489 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.701 5.518 6.176 1.00 0.00 C ATOM 672 NE1 TRP A 43 3.307 5.429 7.725 1.00 0.00 N ATOM 673 CE2 TRP A 43 1.943 5.399 7.548 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.395 5.520 5.711 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.908 5.277 8.469 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.634 5.399 6.618 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.374 5.277 7.987 1.00 0.00 C ATOM 0 H TRP A 43 4.601 6.301 2.277 1.00 0.00 H new ATOM 0 HA TRP A 43 2.156 7.416 3.190 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.397 5.153 3.565 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.125 5.267 3.830 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.968 5.611 6.314 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.794 5.365 8.619 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.188 5.615 4.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 1.108 5.186 9.526 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.656 5.398 6.268 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.200 5.181 8.677 1.00 0.00 H new ATOM 688 N LYS A 44 4.798 8.174 4.994 1.00 0.00 N ATOM 689 CA LYS A 44 5.285 9.092 6.022 1.00 0.00 C ATOM 690 C LYS A 44 4.854 10.543 5.788 1.00 0.00 C ATOM 691 O LYS A 44 4.805 11.333 6.731 1.00 0.00 O ATOM 692 CB LYS A 44 6.812 9.015 6.106 1.00 0.00 C ATOM 693 CG LYS A 44 7.326 8.580 7.468 1.00 0.00 C ATOM 694 CD LYS A 44 7.607 7.086 7.505 1.00 0.00 C ATOM 695 CE LYS A 44 6.466 6.320 8.155 1.00 0.00 C ATOM 696 NZ LYS A 44 6.638 6.213 9.630 1.00 0.00 N ATOM 0 H LYS A 44 5.507 7.535 4.635 1.00 0.00 H new ATOM 0 HA LYS A 44 4.835 8.776 6.963 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.174 8.317 5.351 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.230 9.992 5.864 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.237 9.129 7.707 1.00 0.00 H new ATOM 0 HG3 LYS A 44 6.592 8.833 8.233 1.00 0.00 H new ATOM 0 HD2 LYS A 44 7.762 6.719 6.490 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.530 6.902 8.055 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.522 6.819 7.935 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.407 5.321 7.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.840 5.684 10.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.526 5.715 9.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.669 7.166 10.046 1.00 0.00 H new ATOM 710 N GLU A 45 4.562 10.909 4.541 1.00 0.00 N ATOM 711 CA GLU A 45 4.168 12.286 4.238 1.00 0.00 C ATOM 712 C GLU A 45 2.809 12.373 3.541 1.00 0.00 C ATOM 713 O GLU A 45 2.427 13.439 3.060 1.00 0.00 O ATOM 714 CB GLU A 45 5.234 12.955 3.368 1.00 0.00 C ATOM 715 CG GLU A 45 6.395 13.529 4.164 1.00 0.00 C ATOM 716 CD GLU A 45 7.134 14.618 3.412 1.00 0.00 C ATOM 717 OE1 GLU A 45 6.551 15.707 3.218 1.00 0.00 O ATOM 718 OE2 GLU A 45 8.295 14.384 3.017 1.00 0.00 O ATOM 0 H GLU A 45 4.589 10.284 3.735 1.00 0.00 H new ATOM 0 HA GLU A 45 4.078 12.807 5.191 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.618 12.227 2.654 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.770 13.754 2.790 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.022 13.932 5.106 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.091 12.728 4.414 1.00 0.00 H new ATOM 725 N LEU A 46 2.084 11.262 3.476 1.00 0.00 N ATOM 726 CA LEU A 46 0.781 11.263 2.818 1.00 0.00 C ATOM 727 C LEU A 46 -0.310 11.732 3.794 1.00 0.00 C ATOM 728 O LEU A 46 -0.168 11.583 5.007 1.00 0.00 O ATOM 729 CB LEU A 46 0.507 9.876 2.199 1.00 0.00 C ATOM 730 CG LEU A 46 -0.597 9.028 2.827 1.00 0.00 C ATOM 731 CD1 LEU A 46 -0.868 7.801 1.976 1.00 0.00 C ATOM 732 CD2 LEU A 46 -0.224 8.612 4.234 1.00 0.00 C ATOM 0 H LEU A 46 2.369 10.363 3.864 1.00 0.00 H new ATOM 0 HA LEU A 46 0.775 11.977 1.995 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.263 10.020 1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.433 9.303 2.236 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.503 9.633 2.876 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.657 7.206 2.436 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.182 8.111 0.979 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.040 7.203 1.900 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.026 8.009 4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.695 8.027 4.209 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.072 9.500 4.848 1.00 0.00 H new ATOM 744 N LYS A 47 -1.386 12.327 3.264 1.00 0.00 N ATOM 745 CA LYS A 47 -2.479 12.838 4.107 1.00 0.00 C ATOM 746 C LYS A 47 -3.591 11.817 4.256 1.00 0.00 C ATOM 747 O LYS A 47 -4.670 12.120 4.768 1.00 0.00 O ATOM 748 CB LYS A 47 -3.037 14.146 3.535 1.00 0.00 C ATOM 749 CG LYS A 47 -3.186 14.145 2.021 1.00 0.00 C ATOM 750 CD LYS A 47 -4.004 12.959 1.538 1.00 0.00 C ATOM 751 CE LYS A 47 -4.370 13.096 0.069 1.00 0.00 C ATOM 752 NZ LYS A 47 -5.704 13.729 -0.114 1.00 0.00 N ATOM 0 H LYS A 47 -1.525 12.467 2.263 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.065 13.033 5.096 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.010 14.342 3.986 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.381 14.967 3.825 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.664 15.071 1.702 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.199 14.119 1.558 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -3.438 12.040 1.689 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.913 12.875 2.134 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.612 13.692 -0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.368 12.112 -0.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.916 13.804 -1.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.431 13.147 0.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.699 14.679 0.310 1.00 0.00 H new ATOM 766 N ASP A 48 -3.301 10.602 3.847 1.00 0.00 N ATOM 767 CA ASP A 48 -4.235 9.508 3.966 1.00 0.00 C ATOM 768 C ASP A 48 -3.851 8.666 5.181 1.00 0.00 C ATOM 769 O ASP A 48 -4.614 7.814 5.627 1.00 0.00 O ATOM 770 CB ASP A 48 -4.231 8.666 2.689 1.00 0.00 C ATOM 771 CG ASP A 48 -5.631 8.388 2.179 1.00 0.00 C ATOM 772 OD1 ASP A 48 -6.404 7.724 2.900 1.00 0.00 O ATOM 773 OD2 ASP A 48 -5.954 8.835 1.058 1.00 0.00 O ATOM 0 H ASP A 48 -2.410 10.346 3.422 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.245 9.894 4.103 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.662 9.184 1.917 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.722 7.721 2.881 1.00 0.00 H new ATOM 778 N LYS A 49 -2.663 8.947 5.726 1.00 0.00 N ATOM 779 CA LYS A 49 -2.163 8.255 6.907 1.00 0.00 C ATOM 780 C LYS A 49 -2.851 8.793 8.148 1.00 0.00 C ATOM 781 O LYS A 49 -2.912 8.123 9.175 1.00 0.00 O ATOM 782 CB LYS A 49 -0.647 8.435 7.034 1.00 0.00 C ATOM 783 CG LYS A 49 -0.089 8.091 8.399 1.00 0.00 C ATOM 784 CD LYS A 49 0.338 9.338 9.153 1.00 0.00 C ATOM 785 CE LYS A 49 1.494 10.027 8.448 1.00 0.00 C ATOM 786 NZ LYS A 49 2.110 11.086 9.295 1.00 0.00 N ATOM 0 H LYS A 49 -2.028 9.657 5.360 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.380 7.192 6.806 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.155 7.812 6.286 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.395 9.470 6.802 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.842 7.554 8.977 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.764 7.422 8.287 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.505 10.025 9.235 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.632 9.071 10.168 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.250 9.288 8.184 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.140 10.468 7.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.895 11.532 8.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.395 11.805 9.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.471 10.662 10.173 1.00 0.00 H new ATOM 800 N SER A 50 -3.425 9.984 8.032 1.00 0.00 N ATOM 801 CA SER A 50 -4.159 10.567 9.135 1.00 0.00 C ATOM 802 C SER A 50 -5.532 9.928 9.163 1.00 0.00 C ATOM 803 O SER A 50 -6.127 9.728 10.222 1.00 0.00 O ATOM 804 CB SER A 50 -4.277 12.084 8.969 1.00 0.00 C ATOM 805 OG SER A 50 -4.853 12.418 7.719 1.00 0.00 O ATOM 0 H SER A 50 -3.394 10.558 7.189 1.00 0.00 H new ATOM 0 HA SER A 50 -3.635 10.384 10.073 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.886 12.495 9.775 1.00 0.00 H new ATOM 0 HB3 SER A 50 -3.290 12.540 9.051 1.00 0.00 H new ATOM 0 HG SER A 50 -4.918 13.393 7.639 1.00 0.00 H new ATOM 811 N LYS A 51 -6.020 9.595 7.969 1.00 0.00 N ATOM 812 CA LYS A 51 -7.322 8.957 7.828 1.00 0.00 C ATOM 813 C LYS A 51 -7.199 7.433 7.931 1.00 0.00 C ATOM 814 O LYS A 51 -8.162 6.750 8.282 1.00 0.00 O ATOM 815 CB LYS A 51 -7.980 9.362 6.500 1.00 0.00 C ATOM 816 CG LYS A 51 -7.542 8.535 5.297 1.00 0.00 C ATOM 817 CD LYS A 51 -8.694 7.720 4.731 1.00 0.00 C ATOM 818 CE LYS A 51 -9.221 6.718 5.746 1.00 0.00 C ATOM 819 NZ LYS A 51 -10.325 5.890 5.188 1.00 0.00 N ATOM 0 H LYS A 51 -5.532 9.757 7.088 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.958 9.299 8.644 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.062 9.281 6.606 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.757 10.411 6.304 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.148 9.195 4.524 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.732 7.867 5.589 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.499 8.389 4.427 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.363 7.193 3.836 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.408 6.068 6.070 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.576 7.249 6.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.656 5.220 5.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.112 6.507 4.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.980 5.363 4.360 1.00 0.00 H new ATOM 833 N TRP A 52 -6.011 6.905 7.629 1.00 0.00 N ATOM 834 CA TRP A 52 -5.778 5.464 7.698 1.00 0.00 C ATOM 835 C TRP A 52 -5.226 5.063 9.064 1.00 0.00 C ATOM 836 O TRP A 52 -5.557 3.999 9.588 1.00 0.00 O ATOM 837 CB TRP A 52 -4.820 5.006 6.589 1.00 0.00 C ATOM 838 CG TRP A 52 -5.506 4.248 5.486 1.00 0.00 C ATOM 839 CD1 TRP A 52 -6.303 3.139 5.610 1.00 0.00 C ATOM 840 CD2 TRP A 52 -5.453 4.543 4.087 1.00 0.00 C ATOM 841 NE1 TRP A 52 -6.747 2.738 4.374 1.00 0.00 N ATOM 842 CE2 TRP A 52 -6.241 3.583 3.424 1.00 0.00 C ATOM 843 CE3 TRP A 52 -4.819 5.528 3.332 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -6.407 3.583 2.042 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -4.983 5.527 1.960 1.00 0.00 C ATOM 846 CH2 TRP A 52 -5.772 4.560 1.327 1.00 0.00 C ATOM 0 H TRP A 52 -5.201 7.451 7.336 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.738 4.970 7.553 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.322 5.878 6.166 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.045 4.376 7.025 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -6.546 2.652 6.543 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -7.355 1.940 4.193 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.210 6.280 3.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -7.016 2.838 1.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.494 6.285 1.366 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.881 4.586 0.253 1.00 0.00 H new ATOM 857 N GLU A 53 -4.410 5.929 9.664 1.00 0.00 N ATOM 858 CA GLU A 53 -3.859 5.643 10.986 1.00 0.00 C ATOM 859 C GLU A 53 -4.981 5.311 11.927 1.00 0.00 C ATOM 860 O GLU A 53 -4.879 4.405 12.749 1.00 0.00 O ATOM 861 CB GLU A 53 -3.107 6.838 11.569 1.00 0.00 C ATOM 862 CG GLU A 53 -1.644 6.889 11.205 1.00 0.00 C ATOM 863 CD GLU A 53 -0.728 6.736 12.406 1.00 0.00 C ATOM 864 OE1 GLU A 53 -1.177 7.020 13.535 1.00 0.00 O ATOM 865 OE2 GLU A 53 0.438 6.333 12.214 1.00 0.00 O ATOM 0 H GLU A 53 -4.120 6.821 9.263 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.164 4.811 10.873 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.586 7.756 11.228 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.199 6.815 12.655 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.426 6.099 10.486 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.431 7.837 10.711 1.00 0.00 H new ATOM 872 N ASP A 54 -6.054 6.078 11.813 1.00 0.00 N ATOM 873 CA ASP A 54 -7.192 5.885 12.672 1.00 0.00 C ATOM 874 C ASP A 54 -7.675 4.466 12.606 1.00 0.00 C ATOM 875 O ASP A 54 -8.128 3.924 13.600 1.00 0.00 O ATOM 876 CB ASP A 54 -8.316 6.868 12.343 1.00 0.00 C ATOM 877 CG ASP A 54 -8.231 8.140 13.165 1.00 0.00 C ATOM 878 OD1 ASP A 54 -7.251 8.893 12.992 1.00 0.00 O ATOM 879 OD2 ASP A 54 -9.145 8.382 13.980 1.00 0.00 O ATOM 0 H ASP A 54 -6.153 6.834 11.135 1.00 0.00 H new ATOM 0 HA ASP A 54 -6.874 6.087 13.695 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -8.276 7.120 11.283 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -9.278 6.388 12.520 1.00 0.00 H new ATOM 884 N ALA A 55 -7.532 3.837 11.461 1.00 0.00 N ATOM 885 CA ALA A 55 -7.917 2.453 11.357 1.00 0.00 C ATOM 886 C ALA A 55 -7.039 1.658 12.317 1.00 0.00 C ATOM 887 O ALA A 55 -7.502 0.758 13.009 1.00 0.00 O ATOM 888 CB ALA A 55 -7.771 1.962 9.928 1.00 0.00 C ATOM 0 H ALA A 55 -7.160 4.253 10.607 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.966 2.323 11.624 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -8.067 0.914 9.871 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.409 2.555 9.273 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -6.733 2.063 9.613 1.00 0.00 H new ATOM 894 N ALA A 56 -5.750 2.003 12.318 1.00 0.00 N ATOM 895 CA ALA A 56 -4.741 1.336 13.152 1.00 0.00 C ATOM 896 C ALA A 56 -4.933 1.591 14.643 1.00 0.00 C ATOM 897 O ALA A 56 -4.966 0.653 15.439 1.00 0.00 O ATOM 898 CB ALA A 56 -3.357 1.802 12.748 1.00 0.00 C ATOM 0 H ALA A 56 -5.373 2.754 11.740 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.857 0.265 12.986 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.611 1.306 13.368 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.181 1.555 11.701 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.282 2.881 12.884 1.00 0.00 H new ATOM 904 N ALA A 57 -5.067 2.861 15.021 1.00 0.00 N ATOM 905 CA ALA A 57 -5.264 3.211 16.426 1.00 0.00 C ATOM 906 C ALA A 57 -6.648 2.778 16.904 1.00 0.00 C ATOM 907 O ALA A 57 -6.860 2.508 18.085 1.00 0.00 O ATOM 908 CB ALA A 57 -5.076 4.708 16.629 1.00 0.00 C ATOM 0 H ALA A 57 -5.043 3.656 14.383 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.518 2.681 17.019 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.226 4.954 17.680 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -4.067 4.992 16.330 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.801 5.251 16.022 1.00 0.00 H new ATOM 914 N LYS A 58 -7.581 2.721 15.964 1.00 0.00 N ATOM 915 CA LYS A 58 -8.950 2.327 16.263 1.00 0.00 C ATOM 916 C LYS A 58 -9.076 0.814 16.259 1.00 0.00 C ATOM 917 O LYS A 58 -9.833 0.246 17.041 1.00 0.00 O ATOM 918 CB LYS A 58 -9.936 2.956 15.268 1.00 0.00 C ATOM 919 CG LYS A 58 -10.173 2.133 14.009 1.00 0.00 C ATOM 920 CD LYS A 58 -11.238 2.762 13.122 1.00 0.00 C ATOM 921 CE LYS A 58 -10.812 4.130 12.614 1.00 0.00 C ATOM 922 NZ LYS A 58 -11.936 4.851 11.956 1.00 0.00 N ATOM 0 H LYS A 58 -7.413 2.944 14.983 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.200 2.695 17.258 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.891 3.111 15.771 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.564 3.939 14.980 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.241 2.043 13.451 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.478 1.124 14.285 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.440 2.106 12.275 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -12.169 2.855 13.682 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -10.436 4.725 13.446 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -9.990 4.015 11.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.606 5.779 11.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.279 4.295 11.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -12.710 4.983 12.638 1.00 0.00 H new ATOM 936 N ASP A 59 -8.334 0.164 15.370 1.00 0.00 N ATOM 937 CA ASP A 59 -8.371 -1.281 15.272 1.00 0.00 C ATOM 938 C ASP A 59 -7.637 -1.902 16.445 1.00 0.00 C ATOM 939 O ASP A 59 -8.000 -2.969 16.909 1.00 0.00 O ATOM 940 CB ASP A 59 -7.749 -1.748 13.958 1.00 0.00 C ATOM 941 CG ASP A 59 -8.711 -1.643 12.791 1.00 0.00 C ATOM 942 OD1 ASP A 59 -9.523 -0.693 12.776 1.00 0.00 O ATOM 943 OD2 ASP A 59 -8.654 -2.509 11.893 1.00 0.00 O ATOM 0 H ASP A 59 -7.702 0.618 14.710 1.00 0.00 H new ATOM 0 HA ASP A 59 -9.413 -1.601 15.294 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -6.861 -1.152 13.748 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -7.421 -2.782 14.062 1.00 0.00 H new ATOM 948 N LYS A 60 -6.610 -1.223 16.936 1.00 0.00 N ATOM 949 CA LYS A 60 -5.856 -1.732 18.072 1.00 0.00 C ATOM 950 C LYS A 60 -6.781 -1.852 19.271 1.00 0.00 C ATOM 951 O LYS A 60 -6.633 -2.734 20.118 1.00 0.00 O ATOM 952 CB LYS A 60 -4.669 -0.807 18.391 1.00 0.00 C ATOM 953 CG LYS A 60 -4.514 -0.457 19.870 1.00 0.00 C ATOM 954 CD LYS A 60 -5.327 0.773 20.239 1.00 0.00 C ATOM 955 CE LYS A 60 -4.666 1.562 21.357 1.00 0.00 C ATOM 956 NZ LYS A 60 -3.812 2.663 20.830 1.00 0.00 N ATOM 0 H LYS A 60 -6.283 -0.329 16.571 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.455 -2.716 17.828 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -3.751 -1.283 18.046 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.782 0.116 17.823 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.833 -1.302 20.480 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -3.462 -0.280 20.095 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -5.444 1.410 19.362 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -6.327 0.470 20.548 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -5.433 1.978 22.010 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -4.059 0.891 21.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -3.379 3.177 21.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -3.064 2.264 20.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -4.395 3.318 20.271 1.00 0.00 H new ATOM 970 N GLN A 61 -7.723 -0.929 19.328 1.00 0.00 N ATOM 971 CA GLN A 61 -8.680 -0.864 20.403 1.00 0.00 C ATOM 972 C GLN A 61 -9.891 -1.755 20.129 1.00 0.00 C ATOM 973 O GLN A 61 -10.345 -2.489 20.997 1.00 0.00 O ATOM 974 CB GLN A 61 -9.112 0.593 20.594 1.00 0.00 C ATOM 975 CG GLN A 61 -10.608 0.780 20.765 1.00 0.00 C ATOM 976 CD GLN A 61 -10.987 1.217 22.167 1.00 0.00 C ATOM 977 OE1 GLN A 61 -11.919 1.999 22.356 1.00 0.00 O ATOM 978 NE2 GLN A 61 -10.263 0.711 23.160 1.00 0.00 N ATOM 0 H GLN A 61 -7.842 -0.202 18.623 1.00 0.00 H new ATOM 0 HA GLN A 61 -8.212 -1.232 21.316 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -8.604 0.999 21.469 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -8.780 1.174 19.734 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -10.961 1.523 20.049 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -11.116 -0.155 20.531 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -9.499 0.066 22.957 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -10.471 0.968 24.125 1.00 0.00 H new ATOM 987 N ARG A 62 -10.433 -1.658 18.930 1.00 0.00 N ATOM 988 CA ARG A 62 -11.606 -2.432 18.568 1.00 0.00 C ATOM 989 C ARG A 62 -11.282 -3.908 18.399 1.00 0.00 C ATOM 990 O ARG A 62 -12.172 -4.752 18.469 1.00 0.00 O ATOM 991 CB ARG A 62 -12.221 -1.904 17.274 1.00 0.00 C ATOM 992 CG ARG A 62 -12.912 -2.987 16.464 1.00 0.00 C ATOM 993 CD ARG A 62 -13.274 -2.504 15.073 1.00 0.00 C ATOM 994 NE ARG A 62 -12.211 -2.793 14.113 1.00 0.00 N ATOM 995 CZ ARG A 62 -12.400 -2.871 12.797 1.00 0.00 C ATOM 996 NH1 ARG A 62 -13.604 -2.661 12.279 1.00 0.00 N ATOM 997 NH2 ARG A 62 -11.384 -3.161 11.997 1.00 0.00 N ATOM 0 H ARG A 62 -10.080 -1.051 18.190 1.00 0.00 H new ATOM 0 HA ARG A 62 -12.319 -2.326 19.386 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -12.941 -1.121 17.513 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.440 -1.446 16.667 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -12.259 -3.857 16.389 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.814 -3.310 16.983 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -14.198 -2.983 14.749 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -13.462 -1.431 15.097 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.268 -2.944 14.472 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -14.390 -2.439 12.890 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -13.743 -2.722 11.270 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -10.457 -3.325 12.389 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -11.529 -3.221 10.989 1.00 0.00 H new ATOM 1011 N TYR A 63 -10.022 -4.215 18.160 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.616 -5.598 17.963 1.00 0.00 C ATOM 1013 C TYR A 63 -9.238 -6.198 19.287 1.00 0.00 C ATOM 1014 O TYR A 63 -9.754 -7.238 19.680 1.00 0.00 O ATOM 1015 CB TYR A 63 -8.460 -5.716 16.966 1.00 0.00 C ATOM 1016 CG TYR A 63 -8.880 -6.301 15.638 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -9.966 -5.785 14.942 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -8.198 -7.374 15.084 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -10.358 -6.324 13.732 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -8.583 -7.919 13.875 1.00 0.00 C ATOM 1021 CZ TYR A 63 -9.664 -7.391 13.203 1.00 0.00 C ATOM 1022 OH TYR A 63 -10.052 -7.931 11.998 1.00 0.00 O ATOM 0 H TYR A 63 -9.265 -3.534 18.097 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.458 -6.146 17.540 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -8.028 -4.729 16.801 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -7.677 -6.338 17.399 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -10.512 -4.949 15.353 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -7.350 -7.791 15.608 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -11.204 -5.911 13.203 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -8.040 -8.754 13.458 1.00 0.00 H new ATOM 0 HH TYR A 63 -9.458 -8.675 11.766 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.374 -5.516 20.012 1.00 0.00 N ATOM 1033 CA HIS A 64 -8.004 -5.997 21.310 1.00 0.00 C ATOM 1034 C HIS A 64 -9.269 -6.025 22.177 1.00 0.00 C ATOM 1035 O HIS A 64 -9.312 -6.647 23.222 1.00 0.00 O ATOM 1036 CB HIS A 64 -6.900 -5.111 21.897 1.00 0.00 C ATOM 1037 CG HIS A 64 -7.413 -3.926 22.620 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -8.542 -3.275 22.230 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -6.951 -3.271 23.702 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -8.766 -2.263 23.027 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -7.814 -2.231 23.942 1.00 0.00 N ATOM 0 H HIS A 64 -7.927 -4.645 19.725 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.595 -7.006 21.262 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.292 -5.706 22.578 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.245 -4.779 21.091 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -9.126 -3.537 21.436 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -6.068 -3.517 24.273 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -9.591 -1.570 22.950 1.00 0.00 H new