USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 483 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 35 SER OG : rot 180:sc= 1.18 USER MOD Set 1.2: A 38 GLN : amide:sc= -0.283 K(o=0.9,f=2.6) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot -170:sc= -0.509 USER MOD Single : A 14 LYS NZ :NH3+ -155:sc= -0.445 (180deg=-2.36!) USER MOD Single : A 18 LYS NZ :NH3+ -127:sc= -0.0226 (180deg=-0.309) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 22 LYS NZ :NH3+ -163:sc= -0.0451 (180deg=-0.2) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= -0.527 (180deg=-0.635) USER MOD Single : A 32 SER OG : rot 87:sc= 0.783 USER MOD Single : A 33 ASN : amide:sc= -1.58! C(o=-1.6!,f=-3.9!) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -149:sc= -1.22 (180deg=-2.4!) USER MOD Single : A 45 ASN : amide:sc= -1.49 K(o=-1.5,f=0) USER MOD Single : A 49 TYR OH : rot -14:sc= -4.99! USER MOD Single : A 50 SER OG : rot 180:sc= -0.0242 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -140:sc= -0.115 USER MOD Single : A 58 LYS NZ :NH3+ -162:sc= 0.872 (180deg=-0.0299!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= -0.316 X(o=-0.32,f=0) USER MOD Single : A 63 ASN : amide:sc= -2.21 K(o=-2.2,f=-5.4!) USER MOD Single : A 65 TYR OH : rot 26:sc= 0.92 USER MOD Single : A 66 LYS NZ :NH3+ -178:sc= 1.33 (180deg=1.31) USER MOD ----------------------------------------------------------------- ATOM 137 N TRP A 11 13.360 0.303 -1.282 1.00 0.00 N ATOM 138 CA TRP A 11 12.879 1.690 -1.550 1.00 0.00 C ATOM 139 C TRP A 11 13.840 2.717 -0.943 1.00 0.00 C ATOM 140 O TRP A 11 14.431 2.493 0.094 1.00 0.00 O ATOM 141 CB TRP A 11 11.513 1.772 -0.870 1.00 0.00 C ATOM 142 CG TRP A 11 10.475 1.169 -1.757 1.00 0.00 C ATOM 143 CD1 TRP A 11 9.811 1.827 -2.733 1.00 0.00 C ATOM 144 CD2 TRP A 11 9.969 -0.197 -1.768 1.00 0.00 C ATOM 145 NE1 TRP A 11 8.924 0.956 -3.337 1.00 0.00 N ATOM 146 CE2 TRP A 11 8.985 -0.304 -2.779 1.00 0.00 C ATOM 147 CE3 TRP A 11 10.262 -1.342 -1.005 1.00 0.00 C ATOM 148 CZ2 TRP A 11 8.316 -1.503 -3.024 1.00 0.00 C ATOM 149 CZ3 TRP A 11 9.591 -2.548 -1.252 1.00 0.00 C ATOM 150 CH2 TRP A 11 8.619 -2.627 -2.259 1.00 0.00 C ATOM 0 HA TRP A 11 12.821 1.905 -2.617 1.00 0.00 H new ATOM 0 HB2 TRP A 11 11.539 1.247 0.085 1.00 0.00 H new ATOM 0 HB3 TRP A 11 11.264 2.811 -0.656 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.951 2.865 -2.998 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.300 1.213 -4.102 1.00 0.00 H new ATOM 0 HE3 TRP A 11 11.007 -1.292 -0.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.568 -1.560 -3.801 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 9.825 -3.422 -0.662 1.00 0.00 H new ATOM 0 HH2 TRP A 11 8.105 -3.559 -2.442 1.00 0.00 H new ATOM 161 N ASN A 12 13.993 3.846 -1.580 1.00 0.00 N ATOM 162 CA ASN A 12 14.909 4.890 -1.041 1.00 0.00 C ATOM 163 C ASN A 12 14.195 6.244 -1.000 1.00 0.00 C ATOM 164 O ASN A 12 14.411 7.046 -0.113 1.00 0.00 O ATOM 165 CB ASN A 12 16.085 4.934 -2.019 1.00 0.00 C ATOM 166 CG ASN A 12 17.283 4.199 -1.414 1.00 0.00 C ATOM 167 OD1 ASN A 12 17.303 2.985 -1.361 1.00 0.00 O ATOM 168 ND2 ASN A 12 18.290 4.889 -0.953 1.00 0.00 N ATOM 0 H ASN A 12 13.522 4.090 -2.451 1.00 0.00 H new ATOM 0 HA ASN A 12 15.235 4.669 -0.025 1.00 0.00 H new ATOM 0 HB2 ASN A 12 15.802 4.472 -2.965 1.00 0.00 H new ATOM 0 HB3 ASN A 12 16.352 5.968 -2.236 1.00 0.00 H new ATOM 0 HD21 ASN A 12 19.094 4.409 -0.548 1.00 0.00 H new ATOM 0 HD22 ASN A 12 18.273 5.908 -0.998 1.00 0.00 H new ATOM 175 N THR A 13 13.341 6.503 -1.952 1.00 0.00 N ATOM 176 CA THR A 13 12.612 7.804 -1.968 1.00 0.00 C ATOM 177 C THR A 13 11.198 7.623 -1.408 1.00 0.00 C ATOM 178 O THR A 13 10.597 6.575 -1.542 1.00 0.00 O ATOM 179 CB THR A 13 12.555 8.211 -3.441 1.00 0.00 C ATOM 180 OG1 THR A 13 12.756 7.061 -4.255 1.00 0.00 O ATOM 181 CG2 THR A 13 13.643 9.250 -3.728 1.00 0.00 C ATOM 0 H THR A 13 13.116 5.870 -2.720 1.00 0.00 H new ATOM 0 HA THR A 13 13.104 8.560 -1.356 1.00 0.00 H new ATOM 0 HB THR A 13 11.580 8.645 -3.665 1.00 0.00 H new ATOM 0 HG1 THR A 13 12.878 7.337 -5.187 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.602 9.540 -4.778 1.00 0.00 H new ATOM 0 HG22 THR A 13 13.481 10.128 -3.103 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.621 8.823 -3.508 1.00 0.00 H new ATOM 189 N LYS A 14 10.661 8.637 -0.787 1.00 0.00 N ATOM 190 CA LYS A 14 9.285 8.520 -0.225 1.00 0.00 C ATOM 191 C LYS A 14 8.278 8.289 -1.354 1.00 0.00 C ATOM 192 O LYS A 14 7.317 7.561 -1.202 1.00 0.00 O ATOM 193 CB LYS A 14 9.019 9.856 0.468 1.00 0.00 C ATOM 194 CG LYS A 14 8.954 9.639 1.982 1.00 0.00 C ATOM 195 CD LYS A 14 7.526 9.887 2.473 1.00 0.00 C ATOM 196 CE LYS A 14 7.428 9.525 3.957 1.00 0.00 C ATOM 197 NZ LYS A 14 8.058 8.179 4.067 1.00 0.00 N ATOM 0 H LYS A 14 11.114 9.540 -0.644 1.00 0.00 H new ATOM 0 HA LYS A 14 9.190 7.682 0.466 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.808 10.568 0.225 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.082 10.284 0.110 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.263 8.623 2.228 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.646 10.314 2.487 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.255 10.932 2.324 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.822 9.289 1.894 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.947 10.256 4.577 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.391 9.504 4.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.677 7.685 4.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.849 7.627 3.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.088 8.285 4.168 1.00 0.00 H new ATOM 211 N GLU A 15 8.493 8.900 -2.487 1.00 0.00 N ATOM 212 CA GLU A 15 7.548 8.708 -3.623 1.00 0.00 C ATOM 213 C GLU A 15 7.588 7.252 -4.089 1.00 0.00 C ATOM 214 O GLU A 15 6.573 6.654 -4.379 1.00 0.00 O ATOM 215 CB GLU A 15 8.055 9.642 -4.723 1.00 0.00 C ATOM 216 CG GLU A 15 7.454 9.225 -6.067 1.00 0.00 C ATOM 217 CD GLU A 15 7.235 10.464 -6.938 1.00 0.00 C ATOM 218 OE1 GLU A 15 8.040 11.377 -6.849 1.00 0.00 O ATOM 219 OE2 GLU A 15 6.267 10.478 -7.680 1.00 0.00 O ATOM 0 H GLU A 15 9.279 9.522 -2.675 1.00 0.00 H new ATOM 0 HA GLU A 15 6.516 8.929 -3.351 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.781 10.672 -4.494 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.143 9.605 -4.773 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.119 8.525 -6.573 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.508 8.707 -5.909 1.00 0.00 H new ATOM 226 N GLU A 16 8.756 6.682 -4.160 1.00 0.00 N ATOM 227 CA GLU A 16 8.866 5.263 -4.602 1.00 0.00 C ATOM 228 C GLU A 16 8.192 4.347 -3.582 1.00 0.00 C ATOM 229 O GLU A 16 7.416 3.478 -3.927 1.00 0.00 O ATOM 230 CB GLU A 16 10.368 4.986 -4.671 1.00 0.00 C ATOM 231 CG GLU A 16 10.839 5.113 -6.119 1.00 0.00 C ATOM 232 CD GLU A 16 11.304 3.747 -6.627 1.00 0.00 C ATOM 233 OE1 GLU A 16 10.511 2.821 -6.587 1.00 0.00 O ATOM 234 OE2 GLU A 16 12.445 3.650 -7.049 1.00 0.00 O ATOM 0 H GLU A 16 9.640 7.136 -3.931 1.00 0.00 H new ATOM 0 HA GLU A 16 8.379 5.084 -5.560 1.00 0.00 H new ATOM 0 HB2 GLU A 16 10.909 5.689 -4.038 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.583 3.986 -4.293 1.00 0.00 H new ATOM 0 HG2 GLU A 16 10.029 5.489 -6.744 1.00 0.00 H new ATOM 0 HG3 GLU A 16 11.654 5.834 -6.185 1.00 0.00 H new ATOM 241 N ALA A 17 8.479 4.541 -2.328 1.00 0.00 N ATOM 242 CA ALA A 17 7.848 3.689 -1.278 1.00 0.00 C ATOM 243 C ALA A 17 6.332 3.897 -1.291 1.00 0.00 C ATOM 244 O ALA A 17 5.561 2.955 -1.292 1.00 0.00 O ATOM 245 CB ALA A 17 8.451 4.177 0.040 1.00 0.00 C ATOM 0 H ALA A 17 9.123 5.252 -1.981 1.00 0.00 H new ATOM 0 HA ALA A 17 8.028 2.625 -1.433 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.037 3.599 0.866 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.533 4.049 0.014 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.213 5.231 0.180 1.00 0.00 H new ATOM 251 N LYS A 18 5.899 5.128 -1.322 1.00 0.00 N ATOM 252 CA LYS A 18 4.435 5.400 -1.356 1.00 0.00 C ATOM 253 C LYS A 18 3.862 4.872 -2.668 1.00 0.00 C ATOM 254 O LYS A 18 2.730 4.435 -2.738 1.00 0.00 O ATOM 255 CB LYS A 18 4.319 6.923 -1.293 1.00 0.00 C ATOM 256 CG LYS A 18 3.024 7.312 -0.580 1.00 0.00 C ATOM 257 CD LYS A 18 3.328 8.356 0.497 1.00 0.00 C ATOM 258 CE LYS A 18 2.131 9.299 0.648 1.00 0.00 C ATOM 259 NZ LYS A 18 2.216 10.223 -0.518 1.00 0.00 N ATOM 0 H LYS A 18 6.495 5.956 -1.325 1.00 0.00 H new ATOM 0 HA LYS A 18 3.891 4.921 -0.542 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.176 7.341 -0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.331 7.340 -2.300 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.307 7.712 -1.297 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.566 6.432 -0.129 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.538 7.864 1.446 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.219 8.923 0.228 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.191 8.747 0.646 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.177 9.847 1.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.189 11.207 -0.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.106 10.055 -1.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.412 10.052 -1.156 1.00 0.00 H new ATOM 273 N GLN A 19 4.647 4.911 -3.708 1.00 0.00 N ATOM 274 CA GLN A 19 4.171 4.411 -5.029 1.00 0.00 C ATOM 275 C GLN A 19 3.983 2.894 -4.981 1.00 0.00 C ATOM 276 O GLN A 19 2.994 2.369 -5.451 1.00 0.00 O ATOM 277 CB GLN A 19 5.279 4.784 -6.016 1.00 0.00 C ATOM 278 CG GLN A 19 4.972 4.172 -7.385 1.00 0.00 C ATOM 279 CD GLN A 19 4.868 5.283 -8.432 1.00 0.00 C ATOM 280 OE1 GLN A 19 5.777 6.075 -8.586 1.00 0.00 O ATOM 281 NE2 GLN A 19 3.792 5.375 -9.164 1.00 0.00 N ATOM 0 H GLN A 19 5.602 5.269 -3.700 1.00 0.00 H new ATOM 0 HA GLN A 19 3.211 4.841 -5.313 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.356 5.868 -6.100 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.241 4.423 -5.652 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.756 3.468 -7.664 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.039 3.610 -7.342 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.029 4.710 -9.035 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.714 6.111 -9.865 1.00 0.00 H new ATOM 290 N ALA A 20 4.918 2.179 -4.413 1.00 0.00 N ATOM 291 CA ALA A 20 4.768 0.697 -4.342 1.00 0.00 C ATOM 292 C ALA A 20 3.579 0.343 -3.455 1.00 0.00 C ATOM 293 O ALA A 20 2.864 -0.604 -3.708 1.00 0.00 O ATOM 294 CB ALA A 20 6.068 0.179 -3.731 1.00 0.00 C ATOM 0 H ALA A 20 5.772 2.553 -3.999 1.00 0.00 H new ATOM 0 HA ALA A 20 4.587 0.254 -5.321 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.025 -0.907 -3.650 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.907 0.462 -4.367 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.202 0.612 -2.739 1.00 0.00 H new ATOM 300 N PHE A 21 3.353 1.103 -2.417 1.00 0.00 N ATOM 301 CA PHE A 21 2.196 0.808 -1.526 1.00 0.00 C ATOM 302 C PHE A 21 0.890 1.088 -2.276 1.00 0.00 C ATOM 303 O PHE A 21 -0.037 0.298 -2.252 1.00 0.00 O ATOM 304 CB PHE A 21 2.353 1.754 -0.337 1.00 0.00 C ATOM 305 CG PHE A 21 1.480 1.276 0.798 1.00 0.00 C ATOM 306 CD1 PHE A 21 0.139 1.673 0.862 1.00 0.00 C ATOM 307 CD2 PHE A 21 2.009 0.434 1.782 1.00 0.00 C ATOM 308 CE1 PHE A 21 -0.672 1.226 1.911 1.00 0.00 C ATOM 309 CE2 PHE A 21 1.198 -0.012 2.832 1.00 0.00 C ATOM 310 CZ PHE A 21 -0.143 0.384 2.896 1.00 0.00 C ATOM 0 H PHE A 21 3.916 1.910 -2.149 1.00 0.00 H new ATOM 0 HA PHE A 21 2.168 -0.233 -1.204 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.395 1.789 -0.020 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.073 2.768 -0.624 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.269 2.324 0.103 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.044 0.128 1.731 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.707 1.531 1.961 1.00 0.00 H new ATOM 0 HE2 PHE A 21 1.607 -0.661 3.592 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.770 0.040 3.706 1.00 0.00 H new ATOM 320 N LYS A 22 0.818 2.196 -2.964 1.00 0.00 N ATOM 321 CA LYS A 22 -0.418 2.509 -3.734 1.00 0.00 C ATOM 322 C LYS A 22 -0.563 1.493 -4.867 1.00 0.00 C ATOM 323 O LYS A 22 -1.610 0.906 -5.063 1.00 0.00 O ATOM 324 CB LYS A 22 -0.199 3.915 -4.292 1.00 0.00 C ATOM 325 CG LYS A 22 -0.818 4.947 -3.347 1.00 0.00 C ATOM 326 CD LYS A 22 -1.212 6.195 -4.141 1.00 0.00 C ATOM 327 CE LYS A 22 -0.345 7.378 -3.702 1.00 0.00 C ATOM 328 NZ LYS A 22 -1.309 8.393 -3.190 1.00 0.00 N ATOM 0 H LYS A 22 1.559 2.894 -3.025 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.322 2.463 -3.127 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.867 4.108 -4.409 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.648 3.998 -5.282 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.694 4.525 -2.854 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.107 5.211 -2.564 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.085 6.014 -5.208 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.265 6.424 -3.980 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.364 7.082 -2.929 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.237 7.771 -4.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.843 9.321 -3.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.127 8.449 -3.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.631 8.118 -2.240 1.00 0.00 H new ATOM 342 N GLU A 23 0.496 1.264 -5.598 1.00 0.00 N ATOM 343 CA GLU A 23 0.438 0.266 -6.700 1.00 0.00 C ATOM 344 C GLU A 23 0.145 -1.109 -6.103 1.00 0.00 C ATOM 345 O GLU A 23 -0.490 -1.946 -6.715 1.00 0.00 O ATOM 346 CB GLU A 23 1.826 0.296 -7.342 1.00 0.00 C ATOM 347 CG GLU A 23 1.735 -0.209 -8.783 1.00 0.00 C ATOM 348 CD GLU A 23 3.131 -0.222 -9.409 1.00 0.00 C ATOM 349 OE1 GLU A 23 3.856 0.740 -9.216 1.00 0.00 O ATOM 350 OE2 GLU A 23 3.451 -1.194 -10.073 1.00 0.00 O ATOM 0 H GLU A 23 1.397 1.726 -5.478 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.339 0.482 -7.433 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.223 1.311 -7.326 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.516 -0.326 -6.771 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.307 -1.211 -8.802 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.071 0.432 -9.363 1.00 0.00 H new ATOM 357 N LEU A 24 0.591 -1.336 -4.896 1.00 0.00 N ATOM 358 CA LEU A 24 0.327 -2.642 -4.235 1.00 0.00 C ATOM 359 C LEU A 24 -1.182 -2.821 -4.089 1.00 0.00 C ATOM 360 O LEU A 24 -1.734 -3.850 -4.423 1.00 0.00 O ATOM 361 CB LEU A 24 0.997 -2.530 -2.864 1.00 0.00 C ATOM 362 CG LEU A 24 0.723 -3.789 -2.046 1.00 0.00 C ATOM 363 CD1 LEU A 24 1.019 -5.027 -2.894 1.00 0.00 C ATOM 364 CD2 LEU A 24 1.625 -3.787 -0.809 1.00 0.00 C ATOM 0 H LEU A 24 1.128 -0.670 -4.340 1.00 0.00 H new ATOM 0 HA LEU A 24 0.709 -3.496 -4.795 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.071 -2.391 -2.985 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.620 -1.654 -2.336 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.323 -3.807 -1.739 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.823 -5.925 -2.308 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.381 -5.024 -3.778 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.065 -5.016 -3.201 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.435 -4.684 -0.219 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.669 -3.772 -1.120 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.413 -2.904 -0.206 1.00 0.00 H new ATOM 376 N LEU A 25 -1.856 -1.811 -3.609 1.00 0.00 N ATOM 377 CA LEU A 25 -3.336 -1.905 -3.459 1.00 0.00 C ATOM 378 C LEU A 25 -3.987 -2.075 -4.836 1.00 0.00 C ATOM 379 O LEU A 25 -4.923 -2.835 -5.003 1.00 0.00 O ATOM 380 CB LEU A 25 -3.757 -0.576 -2.834 1.00 0.00 C ATOM 381 CG LEU A 25 -3.743 -0.693 -1.314 1.00 0.00 C ATOM 382 CD1 LEU A 25 -2.833 0.385 -0.725 1.00 0.00 C ATOM 383 CD2 LEU A 25 -5.165 -0.502 -0.787 1.00 0.00 C ATOM 0 H LEU A 25 -1.445 -0.925 -3.314 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.639 -2.756 -2.848 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.081 0.217 -3.153 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.754 -0.302 -3.178 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.370 -1.676 -1.025 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.824 0.300 0.362 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.821 0.255 -1.107 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.205 1.370 -1.009 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.164 -0.584 0.300 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.531 0.483 -1.076 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.815 -1.269 -1.208 1.00 0.00 H new ATOM 395 N LYS A 26 -3.494 -1.374 -5.824 1.00 0.00 N ATOM 396 CA LYS A 26 -4.080 -1.496 -7.192 1.00 0.00 C ATOM 397 C LYS A 26 -3.958 -2.941 -7.678 1.00 0.00 C ATOM 398 O LYS A 26 -4.893 -3.509 -8.208 1.00 0.00 O ATOM 399 CB LYS A 26 -3.241 -0.563 -8.067 1.00 0.00 C ATOM 400 CG LYS A 26 -4.130 0.072 -9.139 1.00 0.00 C ATOM 401 CD LYS A 26 -4.066 1.597 -9.020 1.00 0.00 C ATOM 402 CE LYS A 26 -5.174 2.223 -9.873 1.00 0.00 C ATOM 403 NZ LYS A 26 -5.353 3.603 -9.335 1.00 0.00 N ATOM 0 H LYS A 26 -2.712 -0.724 -5.743 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.138 -1.234 -7.219 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.783 0.213 -7.454 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.430 -1.120 -8.536 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.801 -0.240 -10.130 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.159 -0.269 -9.022 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.181 1.896 -7.978 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.091 1.958 -9.349 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.895 2.245 -10.926 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.098 1.649 -9.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.098 4.091 -9.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.626 3.552 -8.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.460 4.129 -9.424 1.00 0.00 H new ATOM 417 N GLU A 27 -2.816 -3.543 -7.487 1.00 0.00 N ATOM 418 CA GLU A 27 -2.638 -4.957 -7.923 1.00 0.00 C ATOM 419 C GLU A 27 -3.500 -5.866 -7.046 1.00 0.00 C ATOM 420 O GLU A 27 -3.960 -6.907 -7.471 1.00 0.00 O ATOM 421 CB GLU A 27 -1.153 -5.253 -7.714 1.00 0.00 C ATOM 422 CG GLU A 27 -0.659 -6.197 -8.811 1.00 0.00 C ATOM 423 CD GLU A 27 0.864 -6.318 -8.733 1.00 0.00 C ATOM 424 OE1 GLU A 27 1.369 -6.492 -7.636 1.00 0.00 O ATOM 425 OE2 GLU A 27 1.500 -6.234 -9.771 1.00 0.00 O ATOM 0 H GLU A 27 -1.999 -3.117 -7.048 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.936 -5.123 -8.958 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.581 -4.326 -7.733 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.996 -5.704 -6.734 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.119 -7.178 -8.695 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.955 -5.820 -9.790 1.00 0.00 H new ATOM 432 N LYS A 28 -3.731 -5.464 -5.827 1.00 0.00 N ATOM 433 CA LYS A 28 -4.575 -6.284 -4.914 1.00 0.00 C ATOM 434 C LYS A 28 -6.054 -6.001 -5.195 1.00 0.00 C ATOM 435 O LYS A 28 -6.935 -6.564 -4.577 1.00 0.00 O ATOM 436 CB LYS A 28 -4.193 -5.826 -3.506 1.00 0.00 C ATOM 437 CG LYS A 28 -3.045 -6.692 -2.978 1.00 0.00 C ATOM 438 CD LYS A 28 -1.740 -6.308 -3.678 1.00 0.00 C ATOM 439 CE LYS A 28 -0.824 -7.531 -3.766 1.00 0.00 C ATOM 440 NZ LYS A 28 -0.185 -7.435 -5.109 1.00 0.00 N ATOM 0 H LYS A 28 -3.370 -4.600 -5.423 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.421 -7.355 -5.043 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.894 -4.778 -3.522 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.054 -5.901 -2.842 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.943 -6.559 -1.901 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.264 -7.746 -3.150 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.950 -5.926 -4.677 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.243 -5.508 -3.129 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.078 -7.524 -2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.390 -8.457 -3.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.590 -8.125 -5.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.892 -7.637 -5.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.193 -6.476 -5.246 1.00 0.00 H new ATOM 454 N ARG A 29 -6.326 -5.132 -6.132 1.00 0.00 N ATOM 455 CA ARG A 29 -7.738 -4.803 -6.471 1.00 0.00 C ATOM 456 C ARG A 29 -8.497 -4.326 -5.231 1.00 0.00 C ATOM 457 O ARG A 29 -9.690 -4.524 -5.111 1.00 0.00 O ATOM 458 CB ARG A 29 -8.331 -6.109 -7.000 1.00 0.00 C ATOM 459 CG ARG A 29 -7.951 -6.284 -8.471 1.00 0.00 C ATOM 460 CD ARG A 29 -8.372 -5.041 -9.260 1.00 0.00 C ATOM 461 NE ARG A 29 -9.065 -5.566 -10.468 1.00 0.00 N ATOM 462 CZ ARG A 29 -8.434 -5.618 -11.610 1.00 0.00 C ATOM 463 NH1 ARG A 29 -8.739 -4.782 -12.563 1.00 0.00 N ATOM 464 NH2 ARG A 29 -7.500 -6.510 -11.797 1.00 0.00 N ATOM 0 H ARG A 29 -5.625 -4.634 -6.680 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.806 -3.997 -7.202 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.961 -6.951 -6.415 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.416 -6.098 -6.893 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.876 -6.439 -8.564 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.438 -7.169 -8.880 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.033 -4.405 -8.671 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.508 -4.436 -9.533 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.032 -5.885 -10.404 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.471 -4.087 -12.417 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.246 -4.823 -13.455 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.264 -7.165 -11.052 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.006 -6.552 -12.688 1.00 0.00 H new ATOM 478 N VAL A 30 -7.823 -3.691 -4.311 1.00 0.00 N ATOM 479 CA VAL A 30 -8.530 -3.203 -3.093 1.00 0.00 C ATOM 480 C VAL A 30 -9.635 -2.220 -3.497 1.00 0.00 C ATOM 481 O VAL A 30 -9.394 -1.292 -4.245 1.00 0.00 O ATOM 482 CB VAL A 30 -7.461 -2.497 -2.259 1.00 0.00 C ATOM 483 CG1 VAL A 30 -8.026 -2.177 -0.874 1.00 0.00 C ATOM 484 CG2 VAL A 30 -6.241 -3.408 -2.109 1.00 0.00 C ATOM 0 H VAL A 30 -6.824 -3.491 -4.349 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.002 -4.012 -2.535 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.166 -1.574 -2.757 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.265 -1.674 -0.278 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -8.895 -1.527 -0.977 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.321 -3.102 -0.379 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.480 -2.902 -1.514 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.536 -4.332 -1.612 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.836 -3.639 -3.094 1.00 0.00 H new ATOM 494 N PRO A 31 -10.815 -2.461 -2.996 1.00 0.00 N ATOM 495 CA PRO A 31 -11.971 -1.587 -3.317 1.00 0.00 C ATOM 496 C PRO A 31 -11.841 -0.243 -2.596 1.00 0.00 C ATOM 497 O PRO A 31 -11.062 -0.094 -1.675 1.00 0.00 O ATOM 498 CB PRO A 31 -13.169 -2.370 -2.789 1.00 0.00 C ATOM 499 CG PRO A 31 -12.612 -3.247 -1.715 1.00 0.00 C ATOM 500 CD PRO A 31 -11.185 -3.556 -2.093 1.00 0.00 C ATOM 0 HA PRO A 31 -12.052 -1.357 -4.379 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -13.935 -1.702 -2.396 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -13.635 -2.960 -3.579 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -12.655 -2.746 -0.748 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -13.194 -4.164 -1.625 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -10.537 -3.588 -1.217 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -11.103 -4.525 -2.585 1.00 0.00 H new ATOM 508 N SER A 32 -12.603 0.734 -3.005 1.00 0.00 N ATOM 509 CA SER A 32 -12.529 2.066 -2.342 1.00 0.00 C ATOM 510 C SER A 32 -13.209 2.009 -0.972 1.00 0.00 C ATOM 511 O SER A 32 -13.138 2.939 -0.192 1.00 0.00 O ATOM 512 CB SER A 32 -13.279 3.016 -3.275 1.00 0.00 C ATOM 513 OG SER A 32 -12.953 4.358 -2.939 1.00 0.00 O ATOM 0 H SER A 32 -13.274 0.667 -3.770 1.00 0.00 H new ATOM 0 HA SER A 32 -11.502 2.389 -2.175 1.00 0.00 H new ATOM 0 HB2 SER A 32 -13.011 2.813 -4.312 1.00 0.00 H new ATOM 0 HB3 SER A 32 -14.354 2.858 -3.187 1.00 0.00 H new ATOM 0 HG SER A 32 -12.138 4.625 -3.413 1.00 0.00 H new ATOM 519 N ASN A 33 -13.866 0.923 -0.672 1.00 0.00 N ATOM 520 CA ASN A 33 -14.549 0.807 0.649 1.00 0.00 C ATOM 521 C ASN A 33 -13.873 -0.275 1.496 1.00 0.00 C ATOM 522 O ASN A 33 -14.425 -0.746 2.471 1.00 0.00 O ATOM 523 CB ASN A 33 -15.985 0.407 0.314 1.00 0.00 C ATOM 524 CG ASN A 33 -15.980 -0.940 -0.410 1.00 0.00 C ATOM 525 OD1 ASN A 33 -15.429 -1.905 0.081 1.00 0.00 O ATOM 526 ND2 ASN A 33 -16.576 -1.047 -1.566 1.00 0.00 N ATOM 0 H ASN A 33 -13.960 0.111 -1.283 1.00 0.00 H new ATOM 0 HA ASN A 33 -14.507 1.733 1.223 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -16.578 0.340 1.226 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -16.450 1.168 -0.313 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -16.579 -1.941 -2.057 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -17.039 -0.237 -1.978 1.00 0.00 H new ATOM 533 N ALA A 34 -12.685 -0.673 1.131 1.00 0.00 N ATOM 534 CA ALA A 34 -11.979 -1.727 1.917 1.00 0.00 C ATOM 535 C ALA A 34 -11.511 -1.167 3.258 1.00 0.00 C ATOM 536 O ALA A 34 -11.142 -0.015 3.370 1.00 0.00 O ATOM 537 CB ALA A 34 -10.773 -2.130 1.067 1.00 0.00 C ATOM 0 H ALA A 34 -12.173 -0.316 0.325 1.00 0.00 H new ATOM 0 HA ALA A 34 -12.630 -2.575 2.131 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.206 -2.904 1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.117 -2.513 0.106 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -10.136 -1.261 0.904 1.00 0.00 H new ATOM 543 N SER A 35 -11.506 -1.981 4.276 1.00 0.00 N ATOM 544 CA SER A 35 -11.040 -1.504 5.606 1.00 0.00 C ATOM 545 C SER A 35 -9.522 -1.657 5.680 1.00 0.00 C ATOM 546 O SER A 35 -8.949 -2.505 5.025 1.00 0.00 O ATOM 547 CB SER A 35 -11.721 -2.421 6.619 1.00 0.00 C ATOM 548 OG SER A 35 -11.186 -3.733 6.497 1.00 0.00 O ATOM 0 H SER A 35 -11.805 -2.956 4.244 1.00 0.00 H new ATOM 0 HA SER A 35 -11.280 -0.457 5.792 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.565 -2.045 7.630 1.00 0.00 H new ATOM 0 HB3 SER A 35 -12.797 -2.437 6.447 1.00 0.00 H new ATOM 0 HG SER A 35 -11.620 -4.325 7.146 1.00 0.00 H new ATOM 554 N TRP A 36 -8.858 -0.856 6.461 1.00 0.00 N ATOM 555 CA TRP A 36 -7.379 -0.996 6.539 1.00 0.00 C ATOM 556 C TRP A 36 -7.022 -2.461 6.775 1.00 0.00 C ATOM 557 O TRP A 36 -6.011 -2.941 6.316 1.00 0.00 O ATOM 558 CB TRP A 36 -6.931 -0.141 7.722 1.00 0.00 C ATOM 559 CG TRP A 36 -5.489 -0.425 8.000 1.00 0.00 C ATOM 560 CD1 TRP A 36 -4.959 -0.638 9.225 1.00 0.00 C ATOM 561 CD2 TRP A 36 -4.388 -0.536 7.051 1.00 0.00 C ATOM 562 NE1 TRP A 36 -3.602 -0.877 9.090 1.00 0.00 N ATOM 563 CE2 TRP A 36 -3.202 -0.822 7.768 1.00 0.00 C ATOM 564 CE3 TRP A 36 -4.305 -0.417 5.653 1.00 0.00 C ATOM 565 CZ2 TRP A 36 -1.976 -0.983 7.117 1.00 0.00 C ATOM 566 CZ3 TRP A 36 -3.075 -0.579 4.997 1.00 0.00 C ATOM 567 CH2 TRP A 36 -1.913 -0.861 5.729 1.00 0.00 C ATOM 0 H TRP A 36 -9.266 -0.122 7.040 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.889 -0.675 5.619 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -7.072 0.917 7.499 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -7.536 -0.364 8.600 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -5.505 -0.624 10.157 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -2.974 -1.070 9.870 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.194 -0.199 5.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.083 -1.200 7.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -3.023 -0.486 3.922 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.969 -0.984 5.218 1.00 0.00 H new ATOM 578 N GLU A 37 -7.849 -3.178 7.484 1.00 0.00 N ATOM 579 CA GLU A 37 -7.555 -4.618 7.742 1.00 0.00 C ATOM 580 C GLU A 37 -7.604 -5.415 6.435 1.00 0.00 C ATOM 581 O GLU A 37 -6.716 -6.191 6.138 1.00 0.00 O ATOM 582 CB GLU A 37 -8.659 -5.084 8.693 1.00 0.00 C ATOM 583 CG GLU A 37 -8.140 -5.053 10.131 1.00 0.00 C ATOM 584 CD GLU A 37 -9.120 -4.276 11.011 1.00 0.00 C ATOM 585 OE1 GLU A 37 -10.290 -4.626 11.012 1.00 0.00 O ATOM 586 OE2 GLU A 37 -8.686 -3.346 11.670 1.00 0.00 O ATOM 0 H GLU A 37 -8.715 -2.831 7.896 1.00 0.00 H new ATOM 0 HA GLU A 37 -6.561 -4.764 8.165 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.533 -4.440 8.596 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.977 -6.093 8.431 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.023 -6.069 10.508 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -7.156 -4.585 10.164 1.00 0.00 H new ATOM 593 N GLN A 38 -8.636 -5.237 5.655 1.00 0.00 N ATOM 594 CA GLN A 38 -8.741 -5.994 4.372 1.00 0.00 C ATOM 595 C GLN A 38 -7.665 -5.534 3.387 1.00 0.00 C ATOM 596 O GLN A 38 -6.989 -6.334 2.766 1.00 0.00 O ATOM 597 CB GLN A 38 -10.132 -5.657 3.834 1.00 0.00 C ATOM 598 CG GLN A 38 -11.154 -6.625 4.428 1.00 0.00 C ATOM 599 CD GLN A 38 -12.558 -6.030 4.302 1.00 0.00 C ATOM 600 OE1 GLN A 38 -13.432 -6.628 3.706 1.00 0.00 O ATOM 601 NE2 GLN A 38 -12.814 -4.870 4.843 1.00 0.00 N ATOM 0 H GLN A 38 -9.410 -4.602 5.849 1.00 0.00 H new ATOM 0 HA GLN A 38 -8.599 -7.065 4.514 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -10.395 -4.631 4.091 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -10.140 -5.725 2.746 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -11.106 -7.583 3.910 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -10.922 -6.817 5.476 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -12.081 -4.368 5.343 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -13.747 -4.466 4.765 1.00 0.00 H new ATOM 610 N ALA A 39 -7.501 -4.250 3.241 1.00 0.00 N ATOM 611 CA ALA A 39 -6.472 -3.734 2.295 1.00 0.00 C ATOM 612 C ALA A 39 -5.069 -4.037 2.822 1.00 0.00 C ATOM 613 O ALA A 39 -4.211 -4.487 2.094 1.00 0.00 O ATOM 614 CB ALA A 39 -6.712 -2.225 2.240 1.00 0.00 C ATOM 0 H ALA A 39 -8.034 -3.535 3.735 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.545 -4.196 1.310 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.992 -1.767 1.562 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -7.723 -2.030 1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.592 -1.801 3.237 1.00 0.00 H new ATOM 620 N MET A 40 -4.832 -3.787 4.082 1.00 0.00 N ATOM 621 CA MET A 40 -3.480 -4.053 4.655 1.00 0.00 C ATOM 622 C MET A 40 -3.094 -5.520 4.482 1.00 0.00 C ATOM 623 O MET A 40 -2.003 -5.826 4.065 1.00 0.00 O ATOM 624 CB MET A 40 -3.590 -3.713 6.141 1.00 0.00 C ATOM 625 CG MET A 40 -2.294 -4.107 6.852 1.00 0.00 C ATOM 626 SD MET A 40 -2.417 -3.686 8.608 1.00 0.00 S ATOM 627 CE MET A 40 -2.654 -5.370 9.226 1.00 0.00 C ATOM 0 H MET A 40 -5.515 -3.410 4.739 1.00 0.00 H new ATOM 0 HA MET A 40 -2.714 -3.461 4.153 1.00 0.00 H new ATOM 0 HB2 MET A 40 -3.777 -2.647 6.268 1.00 0.00 H new ATOM 0 HB3 MET A 40 -4.435 -4.240 6.584 1.00 0.00 H new ATOM 0 HG2 MET A 40 -2.113 -5.175 6.735 1.00 0.00 H new ATOM 0 HG3 MET A 40 -1.447 -3.589 6.401 1.00 0.00 H new ATOM 0 HE1 MET A 40 -2.755 -5.348 10.311 1.00 0.00 H new ATOM 0 HE2 MET A 40 -3.556 -5.796 8.786 1.00 0.00 H new ATOM 0 HE3 MET A 40 -1.794 -5.982 8.954 1.00 0.00 H new ATOM 637 N LYS A 41 -3.966 -6.429 4.809 1.00 0.00 N ATOM 638 CA LYS A 41 -3.611 -7.871 4.665 1.00 0.00 C ATOM 639 C LYS A 41 -3.399 -8.222 3.190 1.00 0.00 C ATOM 640 O LYS A 41 -2.419 -8.851 2.821 1.00 0.00 O ATOM 641 CB LYS A 41 -4.811 -8.634 5.226 1.00 0.00 C ATOM 642 CG LYS A 41 -4.917 -8.383 6.731 1.00 0.00 C ATOM 643 CD LYS A 41 -6.228 -8.972 7.255 1.00 0.00 C ATOM 644 CE LYS A 41 -6.063 -10.479 7.458 1.00 0.00 C ATOM 645 NZ LYS A 41 -7.009 -11.104 6.491 1.00 0.00 N ATOM 0 H LYS A 41 -4.902 -6.241 5.167 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.687 -8.120 5.187 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.725 -8.312 4.728 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.700 -9.701 5.031 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -4.070 -8.836 7.247 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.879 -7.313 6.936 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -6.503 -8.495 8.196 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.035 -8.775 6.550 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -5.037 -10.793 7.266 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.298 -10.767 8.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.953 -12.139 6.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.978 -10.792 6.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.757 -10.817 5.524 1.00 0.00 H new ATOM 659 N MET A 42 -4.309 -7.819 2.345 1.00 0.00 N ATOM 660 CA MET A 42 -4.167 -8.131 0.896 1.00 0.00 C ATOM 661 C MET A 42 -2.868 -7.539 0.346 1.00 0.00 C ATOM 662 O MET A 42 -2.301 -8.038 -0.605 1.00 0.00 O ATOM 663 CB MET A 42 -5.377 -7.475 0.230 1.00 0.00 C ATOM 664 CG MET A 42 -6.648 -8.237 0.608 1.00 0.00 C ATOM 665 SD MET A 42 -7.316 -9.059 -0.861 1.00 0.00 S ATOM 666 CE MET A 42 -7.581 -7.570 -1.855 1.00 0.00 C ATOM 0 H MET A 42 -5.143 -7.288 2.596 1.00 0.00 H new ATOM 0 HA MET A 42 -4.128 -9.204 0.710 1.00 0.00 H new ATOM 0 HB2 MET A 42 -5.458 -6.434 0.544 1.00 0.00 H new ATOM 0 HB3 MET A 42 -5.251 -7.472 -0.853 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.428 -8.973 1.381 1.00 0.00 H new ATOM 0 HG3 MET A 42 -7.387 -7.551 1.022 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.434 -7.721 -2.516 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.777 -6.723 -1.197 1.00 0.00 H new ATOM 0 HE3 MET A 42 -6.691 -7.368 -2.451 1.00 0.00 H new ATOM 676 N ILE A 43 -2.398 -6.471 0.930 1.00 0.00 N ATOM 677 CA ILE A 43 -1.144 -5.842 0.428 1.00 0.00 C ATOM 678 C ILE A 43 0.068 -6.323 1.234 1.00 0.00 C ATOM 679 O ILE A 43 1.172 -6.376 0.733 1.00 0.00 O ATOM 680 CB ILE A 43 -1.355 -4.339 0.608 1.00 0.00 C ATOM 681 CG1 ILE A 43 -1.321 -3.986 2.097 1.00 0.00 C ATOM 682 CG2 ILE A 43 -2.710 -3.933 0.024 1.00 0.00 C ATOM 683 CD1 ILE A 43 -1.253 -2.465 2.252 1.00 0.00 C ATOM 0 H ILE A 43 -2.827 -6.008 1.731 1.00 0.00 H new ATOM 0 HA ILE A 43 -0.944 -6.104 -0.611 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.560 -3.804 0.089 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.209 -4.375 2.596 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.458 -4.451 2.574 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -2.856 -2.861 0.155 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -2.736 -4.176 -1.038 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -3.505 -4.473 0.539 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.229 -2.208 3.311 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -0.352 -2.090 1.767 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.130 -2.013 1.789 1.00 0.00 H new ATOM 695 N ILE A 44 -0.120 -6.683 2.472 1.00 0.00 N ATOM 696 CA ILE A 44 1.039 -7.160 3.274 1.00 0.00 C ATOM 697 C ILE A 44 1.550 -8.466 2.673 1.00 0.00 C ATOM 698 O ILE A 44 2.740 -8.690 2.569 1.00 0.00 O ATOM 699 CB ILE A 44 0.505 -7.361 4.701 1.00 0.00 C ATOM 700 CG1 ILE A 44 1.636 -7.109 5.700 1.00 0.00 C ATOM 701 CG2 ILE A 44 -0.020 -8.788 4.884 1.00 0.00 C ATOM 702 CD1 ILE A 44 1.074 -6.433 6.952 1.00 0.00 C ATOM 0 H ILE A 44 -1.016 -6.668 2.959 1.00 0.00 H new ATOM 0 HA ILE A 44 1.873 -6.458 3.279 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.313 -6.661 4.873 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.115 -8.051 5.967 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.401 -6.479 5.247 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.394 -8.911 5.901 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -0.828 -8.972 4.176 1.00 0.00 H new ATOM 0 HG23 ILE A 44 0.787 -9.498 4.706 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.881 -6.254 7.662 1.00 0.00 H new ATOM 0 HD12 ILE A 44 0.615 -5.483 6.678 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.325 -7.079 7.409 1.00 0.00 H new ATOM 714 N ASN A 45 0.659 -9.321 2.254 1.00 0.00 N ATOM 715 CA ASN A 45 1.111 -10.597 1.634 1.00 0.00 C ATOM 716 C ASN A 45 2.176 -10.288 0.575 1.00 0.00 C ATOM 717 O ASN A 45 2.996 -11.118 0.237 1.00 0.00 O ATOM 718 CB ASN A 45 -0.139 -11.198 0.991 1.00 0.00 C ATOM 719 CG ASN A 45 -0.892 -12.035 2.027 1.00 0.00 C ATOM 720 OD1 ASN A 45 -1.539 -13.005 1.688 1.00 0.00 O ATOM 721 ND2 ASN A 45 -0.834 -11.699 3.288 1.00 0.00 N ATOM 0 H ASN A 45 -0.351 -9.194 2.313 1.00 0.00 H new ATOM 0 HA ASN A 45 1.553 -11.286 2.354 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.783 -10.405 0.611 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.139 -11.818 0.139 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.332 -12.251 3.986 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -0.291 -10.884 3.574 1.00 0.00 H new ATOM 728 N ASP A 46 2.166 -9.086 0.060 1.00 0.00 N ATOM 729 CA ASP A 46 3.171 -8.690 -0.969 1.00 0.00 C ATOM 730 C ASP A 46 4.313 -7.909 -0.306 1.00 0.00 C ATOM 731 O ASP A 46 4.095 -7.170 0.634 1.00 0.00 O ATOM 732 CB ASP A 46 2.402 -7.797 -1.944 1.00 0.00 C ATOM 733 CG ASP A 46 3.237 -7.571 -3.206 1.00 0.00 C ATOM 734 OD1 ASP A 46 4.252 -6.902 -3.107 1.00 0.00 O ATOM 735 OD2 ASP A 46 2.847 -8.071 -4.248 1.00 0.00 O ATOM 0 H ASP A 46 1.499 -8.356 0.311 1.00 0.00 H new ATOM 0 HA ASP A 46 3.619 -9.548 -1.471 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.451 -8.261 -2.204 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.172 -6.841 -1.473 1.00 0.00 H new ATOM 740 N PRO A 47 5.499 -8.103 -0.819 1.00 0.00 N ATOM 741 CA PRO A 47 6.694 -7.414 -0.265 1.00 0.00 C ATOM 742 C PRO A 47 6.573 -5.899 -0.435 1.00 0.00 C ATOM 743 O PRO A 47 7.296 -5.136 0.176 1.00 0.00 O ATOM 744 CB PRO A 47 7.848 -7.982 -1.093 1.00 0.00 C ATOM 745 CG PRO A 47 7.205 -8.455 -2.355 1.00 0.00 C ATOM 746 CD PRO A 47 5.842 -8.956 -1.960 1.00 0.00 C ATOM 0 HA PRO A 47 6.828 -7.577 0.804 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.604 -7.223 -1.293 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.347 -8.799 -0.571 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.128 -7.646 -3.082 1.00 0.00 H new ATOM 0 HG3 PRO A 47 7.793 -9.247 -2.820 1.00 0.00 H new ATOM 0 HD2 PRO A 47 5.122 -8.853 -2.772 1.00 0.00 H new ATOM 0 HD3 PRO A 47 5.863 -10.010 -1.685 1.00 0.00 H new ATOM 754 N ARG A 48 5.657 -5.456 -1.249 1.00 0.00 N ATOM 755 CA ARG A 48 5.479 -3.994 -1.448 1.00 0.00 C ATOM 756 C ARG A 48 5.061 -3.335 -0.133 1.00 0.00 C ATOM 757 O ARG A 48 5.282 -2.160 0.079 1.00 0.00 O ATOM 758 CB ARG A 48 4.390 -3.873 -2.504 1.00 0.00 C ATOM 759 CG ARG A 48 4.968 -4.298 -3.851 1.00 0.00 C ATOM 760 CD ARG A 48 5.065 -3.085 -4.772 1.00 0.00 C ATOM 761 NE ARG A 48 3.705 -2.954 -5.357 1.00 0.00 N ATOM 762 CZ ARG A 48 3.561 -2.712 -6.632 1.00 0.00 C ATOM 763 NH1 ARG A 48 4.537 -2.169 -7.308 1.00 0.00 N ATOM 764 NH2 ARG A 48 2.443 -3.019 -7.230 1.00 0.00 N ATOM 0 H ARG A 48 5.022 -6.047 -1.786 1.00 0.00 H new ATOM 0 HA ARG A 48 6.395 -3.495 -1.764 1.00 0.00 H new ATOM 0 HB2 ARG A 48 3.538 -4.501 -2.243 1.00 0.00 H new ATOM 0 HB3 ARG A 48 4.025 -2.847 -2.556 1.00 0.00 H new ATOM 0 HG2 ARG A 48 5.954 -4.741 -3.711 1.00 0.00 H new ATOM 0 HG3 ARG A 48 4.336 -5.062 -4.304 1.00 0.00 H new ATOM 0 HD2 ARG A 48 5.348 -2.189 -4.220 1.00 0.00 H new ATOM 0 HD3 ARG A 48 5.818 -3.233 -5.546 1.00 0.00 H new ATOM 0 HE ARG A 48 2.883 -3.053 -4.762 1.00 0.00 H new ATOM 0 HH11 ARG A 48 5.412 -1.934 -6.840 1.00 0.00 H new ATOM 0 HH12 ARG A 48 4.424 -1.980 -8.304 1.00 0.00 H new ATOM 0 HH21 ARG A 48 1.683 -3.447 -6.702 1.00 0.00 H new ATOM 0 HH22 ARG A 48 2.329 -2.831 -8.226 1.00 0.00 H new ATOM 778 N TYR A 49 4.464 -4.083 0.757 1.00 0.00 N ATOM 779 CA TYR A 49 4.050 -3.490 2.060 1.00 0.00 C ATOM 780 C TYR A 49 5.288 -2.939 2.773 1.00 0.00 C ATOM 781 O TYR A 49 5.228 -1.966 3.507 1.00 0.00 O ATOM 782 CB TYR A 49 3.446 -4.653 2.848 1.00 0.00 C ATOM 783 CG TYR A 49 2.621 -4.118 3.992 1.00 0.00 C ATOM 784 CD1 TYR A 49 1.389 -3.516 3.733 1.00 0.00 C ATOM 785 CD2 TYR A 49 3.081 -4.236 5.310 1.00 0.00 C ATOM 786 CE1 TYR A 49 0.611 -3.030 4.786 1.00 0.00 C ATOM 787 CE2 TYR A 49 2.304 -3.745 6.366 1.00 0.00 C ATOM 788 CZ TYR A 49 1.068 -3.144 6.104 1.00 0.00 C ATOM 789 OH TYR A 49 0.302 -2.664 7.146 1.00 0.00 O ATOM 0 H TYR A 49 4.247 -5.073 0.638 1.00 0.00 H new ATOM 0 HA TYR A 49 3.340 -2.670 1.951 1.00 0.00 H new ATOM 0 HB2 TYR A 49 2.825 -5.264 2.194 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.238 -5.297 3.229 1.00 0.00 H new ATOM 0 HD1 TYR A 49 1.036 -3.426 2.716 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.033 -4.705 5.511 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -0.343 -2.566 4.583 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.659 -3.830 7.383 1.00 0.00 H new ATOM 0 HH TYR A 49 -0.409 -2.090 6.792 1.00 0.00 H new ATOM 799 N SER A 50 6.421 -3.539 2.535 1.00 0.00 N ATOM 800 CA SER A 50 7.666 -3.048 3.180 1.00 0.00 C ATOM 801 C SER A 50 8.055 -1.706 2.566 1.00 0.00 C ATOM 802 O SER A 50 8.960 -1.037 3.024 1.00 0.00 O ATOM 803 CB SER A 50 8.721 -4.107 2.870 1.00 0.00 C ATOM 804 OG SER A 50 10.015 -3.550 3.059 1.00 0.00 O ATOM 0 H SER A 50 6.537 -4.346 1.923 1.00 0.00 H new ATOM 0 HA SER A 50 7.555 -2.898 4.254 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.586 -4.972 3.519 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.610 -4.458 1.844 1.00 0.00 H new ATOM 0 HG SER A 50 10.695 -4.228 2.862 1.00 0.00 H new ATOM 810 N ALA A 51 7.355 -1.293 1.543 1.00 0.00 N ATOM 811 CA ALA A 51 7.660 0.018 0.919 1.00 0.00 C ATOM 812 C ALA A 51 7.435 1.117 1.957 1.00 0.00 C ATOM 813 O ALA A 51 7.956 2.208 1.847 1.00 0.00 O ATOM 814 CB ALA A 51 6.664 0.153 -0.233 1.00 0.00 C ATOM 0 H ALA A 51 6.586 -1.810 1.116 1.00 0.00 H new ATOM 0 HA ALA A 51 8.688 0.096 0.565 1.00 0.00 H new ATOM 0 HB1 ALA A 51 6.827 1.101 -0.745 1.00 0.00 H new ATOM 0 HB2 ALA A 51 6.807 -0.668 -0.935 1.00 0.00 H new ATOM 0 HB3 ALA A 51 5.648 0.122 0.159 1.00 0.00 H new ATOM 820 N LEU A 52 6.660 0.828 2.974 1.00 0.00 N ATOM 821 CA LEU A 52 6.407 1.852 4.027 1.00 0.00 C ATOM 822 C LEU A 52 6.792 1.295 5.396 1.00 0.00 C ATOM 823 O LEU A 52 6.284 0.283 5.834 1.00 0.00 O ATOM 824 CB LEU A 52 4.906 2.138 3.962 1.00 0.00 C ATOM 825 CG LEU A 52 4.592 2.960 2.712 1.00 0.00 C ATOM 826 CD1 LEU A 52 3.156 3.474 2.792 1.00 0.00 C ATOM 827 CD2 LEU A 52 5.550 4.151 2.625 1.00 0.00 C ATOM 0 H LEU A 52 6.195 -0.069 3.117 1.00 0.00 H new ATOM 0 HA LEU A 52 6.993 2.758 3.873 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.348 1.202 3.943 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.590 2.679 4.854 1.00 0.00 H new ATOM 0 HG LEU A 52 4.711 2.333 1.828 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.929 4.061 1.902 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.470 2.629 2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.042 4.100 3.677 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.324 4.735 1.733 1.00 0.00 H new ATOM 0 HD22 LEU A 52 5.432 4.778 3.509 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.577 3.789 2.571 1.00 0.00 H new ATOM 839 N ALA A 53 7.696 1.945 6.071 1.00 0.00 N ATOM 840 CA ALA A 53 8.129 1.454 7.409 1.00 0.00 C ATOM 841 C ALA A 53 7.086 1.802 8.473 1.00 0.00 C ATOM 842 O ALA A 53 6.920 1.093 9.446 1.00 0.00 O ATOM 843 CB ALA A 53 9.442 2.186 7.685 1.00 0.00 C ATOM 0 H ALA A 53 8.156 2.798 5.754 1.00 0.00 H new ATOM 0 HA ALA A 53 8.247 0.371 7.432 1.00 0.00 H new ATOM 0 HB1 ALA A 53 9.832 1.881 8.656 1.00 0.00 H new ATOM 0 HB2 ALA A 53 10.167 1.938 6.909 1.00 0.00 H new ATOM 0 HB3 ALA A 53 9.266 3.262 7.687 1.00 0.00 H new ATOM 849 N LYS A 54 6.387 2.890 8.302 1.00 0.00 N ATOM 850 CA LYS A 54 5.364 3.281 9.313 1.00 0.00 C ATOM 851 C LYS A 54 3.967 2.832 8.877 1.00 0.00 C ATOM 852 O LYS A 54 3.574 2.984 7.737 1.00 0.00 O ATOM 853 CB LYS A 54 5.434 4.808 9.375 1.00 0.00 C ATOM 854 CG LYS A 54 6.442 5.233 10.444 1.00 0.00 C ATOM 855 CD LYS A 54 5.743 6.111 11.485 1.00 0.00 C ATOM 856 CE LYS A 54 5.249 5.239 12.641 1.00 0.00 C ATOM 857 NZ LYS A 54 5.494 6.049 13.867 1.00 0.00 N ATOM 0 H LYS A 54 6.479 3.524 7.508 1.00 0.00 H new ATOM 0 HA LYS A 54 5.553 2.817 10.281 1.00 0.00 H new ATOM 0 HB2 LYS A 54 5.728 5.208 8.405 1.00 0.00 H new ATOM 0 HB3 LYS A 54 4.451 5.218 9.605 1.00 0.00 H new ATOM 0 HG2 LYS A 54 6.872 4.354 10.924 1.00 0.00 H new ATOM 0 HG3 LYS A 54 7.266 5.780 9.985 1.00 0.00 H new ATOM 0 HD2 LYS A 54 6.431 6.870 11.857 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.905 6.637 11.028 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.191 5.000 12.531 1.00 0.00 H new ATOM 0 HE3 LYS A 54 5.788 4.292 12.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.180 5.516 14.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 6.510 6.256 13.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.963 6.941 13.805 1.00 0.00 H new ATOM 871 N LEU A 55 3.200 2.294 9.779 1.00 0.00 N ATOM 872 CA LEU A 55 1.830 1.866 9.404 1.00 0.00 C ATOM 873 C LEU A 55 0.969 3.105 9.156 1.00 0.00 C ATOM 874 O LEU A 55 0.070 3.097 8.338 1.00 0.00 O ATOM 875 CB LEU A 55 1.309 1.065 10.595 1.00 0.00 C ATOM 876 CG LEU A 55 0.265 0.063 10.102 1.00 0.00 C ATOM 877 CD1 LEU A 55 -0.836 0.812 9.348 1.00 0.00 C ATOM 878 CD2 LEU A 55 0.930 -0.944 9.159 1.00 0.00 C ATOM 0 H LEU A 55 3.460 2.133 10.752 1.00 0.00 H new ATOM 0 HA LEU A 55 1.810 1.266 8.494 1.00 0.00 H new ATOM 0 HB2 LEU A 55 2.130 0.542 11.086 1.00 0.00 H new ATOM 0 HB3 LEU A 55 0.869 1.734 11.335 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.166 -0.465 10.953 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.583 0.101 8.994 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -1.308 1.533 10.015 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -0.402 1.336 8.496 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.186 -1.659 8.807 1.00 0.00 H new ATOM 0 HD22 LEU A 55 1.358 -0.416 8.307 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.720 -1.474 9.691 1.00 0.00 H new ATOM 890 N SER A 56 1.246 4.178 9.852 1.00 0.00 N ATOM 891 CA SER A 56 0.450 5.421 9.645 1.00 0.00 C ATOM 892 C SER A 56 0.557 5.855 8.183 1.00 0.00 C ATOM 893 O SER A 56 -0.428 6.187 7.552 1.00 0.00 O ATOM 894 CB SER A 56 1.087 6.462 10.564 1.00 0.00 C ATOM 895 OG SER A 56 2.489 6.240 10.627 1.00 0.00 O ATOM 0 H SER A 56 1.986 4.245 10.551 1.00 0.00 H new ATOM 0 HA SER A 56 -0.608 5.285 9.869 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.883 7.466 10.191 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.652 6.398 11.561 1.00 0.00 H new ATOM 0 HG SER A 56 2.801 6.379 11.546 1.00 0.00 H new ATOM 901 N GLU A 57 1.740 5.829 7.628 1.00 0.00 N ATOM 902 CA GLU A 57 1.883 6.212 6.198 1.00 0.00 C ATOM 903 C GLU A 57 1.238 5.125 5.343 1.00 0.00 C ATOM 904 O GLU A 57 0.621 5.399 4.332 1.00 0.00 O ATOM 905 CB GLU A 57 3.389 6.317 5.930 1.00 0.00 C ATOM 906 CG GLU A 57 4.087 5.027 6.350 1.00 0.00 C ATOM 907 CD GLU A 57 5.507 5.005 5.781 1.00 0.00 C ATOM 908 OE1 GLU A 57 5.823 5.883 4.996 1.00 0.00 O ATOM 909 OE2 GLU A 57 6.254 4.110 6.142 1.00 0.00 O ATOM 0 H GLU A 57 2.604 5.562 8.100 1.00 0.00 H new ATOM 0 HA GLU A 57 1.397 7.158 5.960 1.00 0.00 H new ATOM 0 HB2 GLU A 57 3.566 6.507 4.871 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.806 7.161 6.479 1.00 0.00 H new ATOM 0 HG2 GLU A 57 4.119 4.956 7.437 1.00 0.00 H new ATOM 0 HG3 GLU A 57 3.526 4.164 5.990 1.00 0.00 H new ATOM 916 N LYS A 58 1.349 3.889 5.758 1.00 0.00 N ATOM 917 CA LYS A 58 0.711 2.790 4.982 1.00 0.00 C ATOM 918 C LYS A 58 -0.796 3.050 4.890 1.00 0.00 C ATOM 919 O LYS A 58 -1.417 2.835 3.867 1.00 0.00 O ATOM 920 CB LYS A 58 0.984 1.517 5.789 1.00 0.00 C ATOM 921 CG LYS A 58 2.403 1.023 5.507 1.00 0.00 C ATOM 922 CD LYS A 58 2.524 -0.450 5.906 1.00 0.00 C ATOM 923 CE LYS A 58 3.645 -0.613 6.937 1.00 0.00 C ATOM 924 NZ LYS A 58 4.665 -1.469 6.268 1.00 0.00 N ATOM 0 H LYS A 58 1.851 3.597 6.596 1.00 0.00 H new ATOM 0 HA LYS A 58 1.099 2.711 3.966 1.00 0.00 H new ATOM 0 HB2 LYS A 58 0.863 1.717 6.854 1.00 0.00 H new ATOM 0 HB3 LYS A 58 0.261 0.745 5.525 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.637 1.144 4.449 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.124 1.621 6.064 1.00 0.00 H new ATOM 0 HD2 LYS A 58 1.580 -0.803 6.321 1.00 0.00 H new ATOM 0 HD3 LYS A 58 2.733 -1.059 5.027 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.064 0.353 7.220 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.276 -1.080 7.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.301 -1.875 6.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.190 -2.237 5.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.217 -0.894 5.600 1.00 0.00 H new ATOM 938 N LYS A 59 -1.385 3.524 5.957 1.00 0.00 N ATOM 939 CA LYS A 59 -2.847 3.814 5.943 1.00 0.00 C ATOM 940 C LYS A 59 -3.129 5.030 5.061 1.00 0.00 C ATOM 941 O LYS A 59 -4.078 5.052 4.304 1.00 0.00 O ATOM 942 CB LYS A 59 -3.205 4.119 7.396 1.00 0.00 C ATOM 943 CG LYS A 59 -3.106 2.842 8.229 1.00 0.00 C ATOM 944 CD LYS A 59 -4.330 2.734 9.141 1.00 0.00 C ATOM 945 CE LYS A 59 -3.918 2.126 10.483 1.00 0.00 C ATOM 946 NZ LYS A 59 -3.400 3.271 11.283 1.00 0.00 N ATOM 0 H LYS A 59 -0.914 3.723 6.839 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.430 2.983 5.545 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -2.532 4.878 7.795 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.215 4.526 7.454 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.048 1.972 7.575 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -2.194 2.854 8.826 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -4.769 3.720 9.296 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -5.094 2.116 8.669 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -4.765 1.650 10.977 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -3.154 1.359 10.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -3.097 2.932 12.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -2.590 3.700 10.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -4.151 3.982 11.398 1.00 0.00 H new ATOM 960 N GLN A 60 -2.307 6.041 5.147 1.00 0.00 N ATOM 961 CA GLN A 60 -2.530 7.247 4.303 1.00 0.00 C ATOM 962 C GLN A 60 -2.455 6.852 2.828 1.00 0.00 C ATOM 963 O GLN A 60 -3.251 7.282 2.018 1.00 0.00 O ATOM 964 CB GLN A 60 -1.396 8.207 4.664 1.00 0.00 C ATOM 965 CG GLN A 60 -1.643 8.784 6.059 1.00 0.00 C ATOM 966 CD GLN A 60 -0.722 9.984 6.289 1.00 0.00 C ATOM 967 OE1 GLN A 60 -1.102 10.941 6.935 1.00 0.00 O ATOM 968 NE2 GLN A 60 0.481 9.974 5.786 1.00 0.00 N ATOM 0 H GLN A 60 -1.495 6.083 5.763 1.00 0.00 H new ATOM 0 HA GLN A 60 -3.505 7.704 4.471 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -0.440 7.684 4.639 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -1.338 9.011 3.931 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -2.685 9.088 6.158 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -1.460 8.022 6.816 1.00 0.00 H new ATOM 0 HE21 GLN A 60 0.800 9.171 5.244 1.00 0.00 H new ATOM 0 HE22 GLN A 60 1.103 10.769 5.935 1.00 0.00 H new ATOM 977 N ALA A 61 -1.513 6.018 2.479 1.00 0.00 N ATOM 978 CA ALA A 61 -1.400 5.580 1.061 1.00 0.00 C ATOM 979 C ALA A 61 -2.620 4.734 0.694 1.00 0.00 C ATOM 980 O ALA A 61 -3.146 4.827 -0.397 1.00 0.00 O ATOM 981 CB ALA A 61 -0.122 4.742 1.000 1.00 0.00 C ATOM 0 H ALA A 61 -0.819 5.623 3.114 1.00 0.00 H new ATOM 0 HA ALA A 61 -1.361 6.417 0.363 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.029 4.383 -0.018 1.00 0.00 H new ATOM 0 HB2 ALA A 61 0.729 5.354 1.299 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.212 3.891 1.676 1.00 0.00 H new ATOM 987 N PHE A 62 -3.083 3.918 1.604 1.00 0.00 N ATOM 988 CA PHE A 62 -4.280 3.083 1.307 1.00 0.00 C ATOM 989 C PHE A 62 -5.508 3.985 1.176 1.00 0.00 C ATOM 990 O PHE A 62 -6.305 3.843 0.270 1.00 0.00 O ATOM 991 CB PHE A 62 -4.425 2.148 2.507 1.00 0.00 C ATOM 992 CG PHE A 62 -5.793 1.513 2.473 1.00 0.00 C ATOM 993 CD1 PHE A 62 -6.402 1.236 1.245 1.00 0.00 C ATOM 994 CD2 PHE A 62 -6.451 1.203 3.667 1.00 0.00 C ATOM 995 CE1 PHE A 62 -7.669 0.651 1.207 1.00 0.00 C ATOM 996 CE2 PHE A 62 -7.722 0.616 3.632 1.00 0.00 C ATOM 997 CZ PHE A 62 -8.331 0.339 2.401 1.00 0.00 C ATOM 0 H PHE A 62 -2.685 3.795 2.535 1.00 0.00 H new ATOM 0 HA PHE A 62 -4.182 2.525 0.376 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -3.653 1.379 2.481 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -4.291 2.703 3.435 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -5.891 1.475 0.324 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -5.980 1.416 4.615 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -8.138 0.439 0.258 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -8.232 0.377 4.553 1.00 0.00 H new ATOM 0 HZ PHE A 62 -9.311 -0.115 2.373 1.00 0.00 H new ATOM 1007 N ASN A 63 -5.657 4.926 2.069 1.00 0.00 N ATOM 1008 CA ASN A 63 -6.821 5.851 1.983 1.00 0.00 C ATOM 1009 C ASN A 63 -6.720 6.648 0.685 1.00 0.00 C ATOM 1010 O ASN A 63 -7.687 6.822 -0.030 1.00 0.00 O ATOM 1011 CB ASN A 63 -6.698 6.771 3.200 1.00 0.00 C ATOM 1012 CG ASN A 63 -6.643 5.927 4.476 1.00 0.00 C ATOM 1013 OD1 ASN A 63 -6.749 4.717 4.423 1.00 0.00 O ATOM 1014 ND2 ASN A 63 -6.484 6.518 5.628 1.00 0.00 N ATOM 0 H ASN A 63 -5.025 5.093 2.852 1.00 0.00 H new ATOM 0 HA ASN A 63 -7.780 5.332 1.980 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -5.800 7.383 3.117 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -7.546 7.454 3.240 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -6.449 5.965 6.484 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -6.395 7.533 5.672 1.00 0.00 H new ATOM 1021 N ALA A 64 -5.543 7.107 0.363 1.00 0.00 N ATOM 1022 CA ALA A 64 -5.364 7.865 -0.904 1.00 0.00 C ATOM 1023 C ALA A 64 -5.645 6.928 -2.076 1.00 0.00 C ATOM 1024 O ALA A 64 -6.174 7.324 -3.095 1.00 0.00 O ATOM 1025 CB ALA A 64 -3.901 8.309 -0.907 1.00 0.00 C ATOM 0 H ALA A 64 -4.698 6.990 0.923 1.00 0.00 H new ATOM 0 HA ALA A 64 -6.034 8.721 -0.988 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -3.695 8.876 -1.815 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -3.709 8.936 -0.036 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -3.255 7.432 -0.872 1.00 0.00 H new ATOM 1031 N TYR A 65 -5.302 5.676 -1.924 1.00 0.00 N ATOM 1032 CA TYR A 65 -5.555 4.695 -3.014 1.00 0.00 C ATOM 1033 C TYR A 65 -7.061 4.594 -3.274 1.00 0.00 C ATOM 1034 O TYR A 65 -7.506 4.572 -4.404 1.00 0.00 O ATOM 1035 CB TYR A 65 -5.002 3.369 -2.484 1.00 0.00 C ATOM 1036 CG TYR A 65 -5.616 2.222 -3.247 1.00 0.00 C ATOM 1037 CD1 TYR A 65 -6.819 1.654 -2.810 1.00 0.00 C ATOM 1038 CD2 TYR A 65 -4.983 1.731 -4.396 1.00 0.00 C ATOM 1039 CE1 TYR A 65 -7.389 0.594 -3.523 1.00 0.00 C ATOM 1040 CE2 TYR A 65 -5.555 0.671 -5.110 1.00 0.00 C ATOM 1041 CZ TYR A 65 -6.758 0.102 -4.672 1.00 0.00 C ATOM 1042 OH TYR A 65 -7.320 -0.944 -5.374 1.00 0.00 O ATOM 0 H TYR A 65 -4.857 5.292 -1.090 1.00 0.00 H new ATOM 0 HA TYR A 65 -5.086 4.978 -3.956 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.917 3.349 -2.588 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -5.222 3.271 -1.421 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -7.306 2.034 -1.924 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -4.055 2.170 -4.731 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.317 0.155 -3.187 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -5.069 0.292 -5.997 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.288 -0.956 -5.224 1.00 0.00 H new ATOM 1052 N LYS A 66 -7.853 4.544 -2.235 1.00 0.00 N ATOM 1053 CA LYS A 66 -9.325 4.457 -2.430 1.00 0.00 C ATOM 1054 C LYS A 66 -9.836 5.750 -3.066 1.00 0.00 C ATOM 1055 O LYS A 66 -10.672 5.735 -3.948 1.00 0.00 O ATOM 1056 CB LYS A 66 -9.912 4.285 -1.029 1.00 0.00 C ATOM 1057 CG LYS A 66 -9.238 3.110 -0.323 1.00 0.00 C ATOM 1058 CD LYS A 66 -10.239 2.452 0.627 1.00 0.00 C ATOM 1059 CE LYS A 66 -10.579 3.414 1.768 1.00 0.00 C ATOM 1060 NZ LYS A 66 -11.917 2.977 2.254 1.00 0.00 N ATOM 0 H LYS A 66 -7.543 4.560 -1.264 1.00 0.00 H new ATOM 0 HA LYS A 66 -9.607 3.634 -3.087 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -9.769 5.198 -0.451 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -10.986 4.114 -1.094 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -8.883 2.385 -1.056 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -8.366 3.456 0.231 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -11.145 2.181 0.085 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -9.820 1.529 1.029 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -9.834 3.363 2.562 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -10.603 4.447 1.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -12.234 3.611 3.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -12.599 3.010 1.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -11.854 2.004 2.617 1.00 0.00 H new ATOM 1074 N VAL A 67 -9.332 6.870 -2.626 1.00 0.00 N ATOM 1075 CA VAL A 67 -9.780 8.169 -3.205 1.00 0.00 C ATOM 1076 C VAL A 67 -9.328 8.274 -4.664 1.00 0.00 C ATOM 1077 O VAL A 67 -9.861 9.046 -5.436 1.00 0.00 O ATOM 1078 CB VAL A 67 -9.098 9.236 -2.349 1.00 0.00 C ATOM 1079 CG1 VAL A 67 -9.575 10.623 -2.783 1.00 0.00 C ATOM 1080 CG2 VAL A 67 -9.455 9.012 -0.876 1.00 0.00 C ATOM 0 H VAL A 67 -8.629 6.942 -1.890 1.00 0.00 H new ATOM 0 HA VAL A 67 -10.865 8.278 -3.200 1.00 0.00 H new ATOM 0 HB VAL A 67 -8.018 9.168 -2.477 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -9.088 11.383 -2.172 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -9.322 10.783 -3.831 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -10.655 10.693 -2.656 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -8.969 9.772 -0.264 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -10.535 9.080 -0.749 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -9.115 8.024 -0.565 1.00 0.00 H new