USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 489 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 Single : A 12 GLN : amide:sc= -1.71! K(o=-1.7!,f=-0.038) USER MOD Single : A 13 LYS NZ :NH3+ -138:sc= 0.96 (180deg=-1.42!) USER MOD Single : A 14 LYS NZ :NH3+ -178:sc= 1.18 (180deg=1.14) USER MOD Single : A 15 HIS : no HD1:sc= -0.0372 X(o=-0.037,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.751 USER MOD Single : A 25 TYR OH : rot 170:sc= -1.61! USER MOD Single : A 26 THR OG1 : rot -170:sc= 0.165 USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00214) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0872) USER MOD Single : A 32 LYS NZ :NH3+ 153:sc= -3.19! (180deg=-4.43!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 40 SER OG : rot -81:sc= 0.934 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot -59:sc= 0.988 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -7.12! K(o=-7.1!,f=-0.97) USER MOD Single : A 61 GLN : amide:sc= -3.67! C(o=-3.7!,f=-2.2!) USER MOD Single : A 67 LYS NZ :NH3+ -169:sc= 1.28 (180deg=1.17) USER MOD ----------------------------------------------------------------- ATOM 116 N GLU A 11 9.466 -4.249 -1.435 1.00 0.00 N ATOM 117 CA GLU A 11 8.763 -5.475 -1.833 1.00 0.00 C ATOM 118 C GLU A 11 8.061 -6.119 -0.642 1.00 0.00 C ATOM 119 O GLU A 11 6.915 -6.574 -0.746 1.00 0.00 O ATOM 120 CB GLU A 11 9.751 -6.460 -2.445 1.00 0.00 C ATOM 121 CG GLU A 11 10.320 -5.988 -3.771 1.00 0.00 C ATOM 122 CD GLU A 11 9.320 -6.074 -4.905 1.00 0.00 C ATOM 123 OE1 GLU A 11 9.170 -7.173 -5.483 1.00 0.00 O ATOM 124 OE2 GLU A 11 8.694 -5.050 -5.241 1.00 0.00 O ATOM 0 HA GLU A 11 8.006 -5.210 -2.571 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.569 -6.627 -1.744 1.00 0.00 H new ATOM 0 HB3 GLU A 11 9.255 -7.420 -2.590 1.00 0.00 H new ATOM 0 HG2 GLU A 11 10.658 -4.957 -3.669 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.196 -6.588 -4.019 1.00 0.00 H new ATOM 131 N GLN A 12 8.759 -6.145 0.484 1.00 0.00 N ATOM 132 CA GLN A 12 8.194 -6.641 1.728 1.00 0.00 C ATOM 133 C GLN A 12 6.909 -5.889 2.069 1.00 0.00 C ATOM 134 O GLN A 12 5.871 -6.493 2.370 1.00 0.00 O ATOM 135 CB GLN A 12 9.208 -6.464 2.854 1.00 0.00 C ATOM 136 CG GLN A 12 8.695 -6.900 4.215 1.00 0.00 C ATOM 137 CD GLN A 12 9.624 -6.492 5.340 1.00 0.00 C ATOM 138 OE1 GLN A 12 9.716 -7.165 6.366 1.00 0.00 O ATOM 139 NE2 GLN A 12 10.310 -5.375 5.162 1.00 0.00 N ATOM 0 H GLN A 12 9.725 -5.826 0.560 1.00 0.00 H new ATOM 0 HA GLN A 12 7.958 -7.699 1.611 1.00 0.00 H new ATOM 0 HB2 GLN A 12 10.106 -7.034 2.615 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.501 -5.415 2.905 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.710 -6.466 4.385 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.572 -7.983 4.224 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.206 -4.845 4.297 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.943 -5.044 5.890 1.00 0.00 H new ATOM 148 N LYS A 13 6.979 -4.566 2.009 1.00 0.00 N ATOM 149 CA LYS A 13 5.831 -3.747 2.350 1.00 0.00 C ATOM 150 C LYS A 13 4.811 -3.745 1.220 1.00 0.00 C ATOM 151 O LYS A 13 3.637 -3.528 1.458 1.00 0.00 O ATOM 152 CB LYS A 13 6.250 -2.320 2.731 1.00 0.00 C ATOM 153 CG LYS A 13 7.085 -2.262 4.009 1.00 0.00 C ATOM 154 CD LYS A 13 6.599 -3.279 5.043 1.00 0.00 C ATOM 155 CE LYS A 13 7.030 -2.921 6.459 1.00 0.00 C ATOM 156 NZ LYS A 13 6.268 -1.763 6.991 1.00 0.00 N ATOM 0 H LYS A 13 7.810 -4.044 1.730 1.00 0.00 H new ATOM 0 HA LYS A 13 5.357 -4.188 3.227 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.821 -1.884 1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.357 -1.708 2.859 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.131 -2.455 3.771 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.035 -1.259 4.432 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.512 -3.342 5.003 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.986 -4.266 4.787 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.885 -3.782 7.112 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.095 -2.690 6.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.914 -1.126 7.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.823 -1.249 6.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.532 -2.102 7.643 1.00 0.00 H new ATOM 170 N LYS A 14 5.259 -4.002 -0.005 1.00 0.00 N ATOM 171 CA LYS A 14 4.356 -4.161 -1.131 1.00 0.00 C ATOM 172 C LYS A 14 3.298 -5.213 -0.811 1.00 0.00 C ATOM 173 O LYS A 14 2.094 -4.961 -0.943 1.00 0.00 O ATOM 174 CB LYS A 14 5.136 -4.568 -2.381 1.00 0.00 C ATOM 175 CG LYS A 14 4.361 -4.324 -3.666 1.00 0.00 C ATOM 176 CD LYS A 14 5.184 -4.655 -4.900 1.00 0.00 C ATOM 177 CE LYS A 14 5.910 -3.436 -5.458 1.00 0.00 C ATOM 178 NZ LYS A 14 6.821 -3.810 -6.567 1.00 0.00 N ATOM 0 H LYS A 14 6.246 -4.104 -0.240 1.00 0.00 H new ATOM 0 HA LYS A 14 3.862 -3.208 -1.320 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.073 -4.012 -2.416 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.395 -5.625 -2.314 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.454 -4.929 -3.662 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.048 -3.281 -3.708 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.913 -5.426 -4.651 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.531 -5.069 -5.668 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.181 -2.708 -5.814 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.480 -2.955 -4.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.325 -2.964 -6.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.510 -4.512 -6.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.268 -4.216 -7.349 1.00 0.00 H new ATOM 192 N HIS A 15 3.747 -6.382 -0.349 1.00 0.00 N ATOM 193 CA HIS A 15 2.818 -7.438 0.029 1.00 0.00 C ATOM 194 C HIS A 15 2.011 -7.014 1.248 1.00 0.00 C ATOM 195 O HIS A 15 0.796 -7.196 1.289 1.00 0.00 O ATOM 196 CB HIS A 15 3.542 -8.763 0.322 1.00 0.00 C ATOM 197 CG HIS A 15 2.598 -9.874 0.704 1.00 0.00 C ATOM 198 ND1 HIS A 15 2.924 -10.882 1.586 1.00 0.00 N ATOM 199 CD2 HIS A 15 1.324 -10.123 0.313 1.00 0.00 C ATOM 200 CE1 HIS A 15 1.895 -11.701 1.715 1.00 0.00 C ATOM 201 NE2 HIS A 15 0.913 -11.262 0.957 1.00 0.00 N ATOM 0 H HIS A 15 4.733 -6.615 -0.230 1.00 0.00 H new ATOM 0 HA HIS A 15 2.150 -7.602 -0.816 1.00 0.00 H new ATOM 0 HB2 HIS A 15 4.111 -9.063 -0.558 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.259 -8.609 1.128 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.740 -9.533 -0.378 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.865 -12.583 2.338 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.004 -11.698 0.864 1.00 0.00 H new ATOM 210 N TYR A 16 2.680 -6.438 2.231 1.00 0.00 N ATOM 211 CA TYR A 16 2.021 -6.091 3.479 1.00 0.00 C ATOM 212 C TYR A 16 1.083 -4.897 3.346 1.00 0.00 C ATOM 213 O TYR A 16 0.161 -4.746 4.142 1.00 0.00 O ATOM 214 CB TYR A 16 3.046 -5.864 4.580 1.00 0.00 C ATOM 215 CG TYR A 16 3.316 -7.129 5.347 1.00 0.00 C ATOM 216 CD1 TYR A 16 2.288 -8.031 5.566 1.00 0.00 C ATOM 217 CD2 TYR A 16 4.574 -7.425 5.853 1.00 0.00 C ATOM 218 CE1 TYR A 16 2.496 -9.197 6.263 1.00 0.00 C ATOM 219 CE2 TYR A 16 4.796 -8.595 6.555 1.00 0.00 C ATOM 220 CZ TYR A 16 3.754 -9.478 6.757 1.00 0.00 C ATOM 221 OH TYR A 16 3.970 -10.644 7.454 1.00 0.00 O ATOM 0 H TYR A 16 3.671 -6.202 2.191 1.00 0.00 H new ATOM 0 HA TYR A 16 1.394 -6.940 3.751 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.975 -5.496 4.144 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.686 -5.093 5.261 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.303 -7.814 5.181 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.389 -6.733 5.697 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.682 -9.888 6.423 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.779 -8.817 6.943 1.00 0.00 H new ATOM 0 HH TYR A 16 4.909 -10.690 7.732 1.00 0.00 H new ATOM 231 N PHE A 17 1.292 -4.073 2.337 1.00 0.00 N ATOM 232 CA PHE A 17 0.409 -2.954 2.085 1.00 0.00 C ATOM 233 C PHE A 17 -0.824 -3.438 1.348 1.00 0.00 C ATOM 234 O PHE A 17 -1.897 -2.871 1.487 1.00 0.00 O ATOM 235 CB PHE A 17 1.107 -1.874 1.276 1.00 0.00 C ATOM 236 CG PHE A 17 0.317 -0.610 1.213 1.00 0.00 C ATOM 237 CD1 PHE A 17 0.022 0.075 2.375 1.00 0.00 C ATOM 238 CD2 PHE A 17 -0.147 -0.121 0.004 1.00 0.00 C ATOM 239 CE1 PHE A 17 -0.724 1.234 2.339 1.00 0.00 C ATOM 240 CE2 PHE A 17 -0.897 1.033 -0.041 1.00 0.00 C ATOM 241 CZ PHE A 17 -1.183 1.718 1.128 1.00 0.00 C ATOM 0 H PHE A 17 2.067 -4.159 1.679 1.00 0.00 H new ATOM 0 HA PHE A 17 0.119 -2.522 3.043 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.083 -1.668 1.716 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.284 -2.239 0.264 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.379 -0.301 3.322 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.081 -0.648 -0.911 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.949 1.762 3.254 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.262 1.404 -0.987 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.763 2.628 1.094 1.00 0.00 H new ATOM 251 N TRP A 18 -0.660 -4.495 0.567 1.00 0.00 N ATOM 252 CA TRP A 18 -1.808 -5.163 -0.050 1.00 0.00 C ATOM 253 C TRP A 18 -2.523 -5.936 1.040 1.00 0.00 C ATOM 254 O TRP A 18 -3.740 -6.077 1.038 1.00 0.00 O ATOM 255 CB TRP A 18 -1.349 -6.109 -1.169 1.00 0.00 C ATOM 256 CG TRP A 18 -2.420 -6.643 -2.113 1.00 0.00 C ATOM 257 CD1 TRP A 18 -2.207 -7.622 -3.043 1.00 0.00 C ATOM 258 CD2 TRP A 18 -3.819 -6.258 -2.274 1.00 0.00 C ATOM 259 NE1 TRP A 18 -3.348 -7.864 -3.762 1.00 0.00 N ATOM 260 CE2 TRP A 18 -4.343 -7.061 -3.312 1.00 0.00 C ATOM 261 CE3 TRP A 18 -4.689 -5.334 -1.662 1.00 0.00 C ATOM 262 CZ2 TRP A 18 -5.658 -6.971 -3.751 1.00 0.00 C ATOM 263 CZ3 TRP A 18 -6.007 -5.251 -2.117 1.00 0.00 C ATOM 264 CH2 TRP A 18 -6.471 -6.070 -3.144 1.00 0.00 C ATOM 0 H TRP A 18 0.245 -4.909 0.344 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.477 -4.430 -0.501 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.601 -5.587 -1.767 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.850 -6.961 -0.707 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -1.268 -8.135 -3.191 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.435 -8.543 -4.518 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.344 -4.702 -0.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -6.022 -7.599 -4.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.680 -4.538 -1.664 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.499 -5.986 -3.464 1.00 0.00 H new ATOM 275 N LEU A 19 -1.741 -6.383 2.011 1.00 0.00 N ATOM 276 CA LEU A 19 -2.265 -7.119 3.141 1.00 0.00 C ATOM 277 C LEU A 19 -3.044 -6.145 4.019 1.00 0.00 C ATOM 278 O LEU A 19 -4.051 -6.482 4.627 1.00 0.00 O ATOM 279 CB LEU A 19 -1.094 -7.760 3.909 1.00 0.00 C ATOM 280 CG LEU A 19 -1.450 -8.911 4.847 1.00 0.00 C ATOM 281 CD1 LEU A 19 -0.608 -10.133 4.527 1.00 0.00 C ATOM 282 CD2 LEU A 19 -1.228 -8.503 6.289 1.00 0.00 C ATOM 0 H LEU A 19 -0.731 -6.244 2.034 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.934 -7.918 2.821 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.366 -8.123 3.183 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.601 -6.983 4.493 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.502 -9.157 4.704 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.873 -10.945 5.204 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.793 -10.443 3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.447 -9.890 4.648 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.486 -9.334 6.946 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.181 -8.237 6.435 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.857 -7.645 6.525 1.00 0.00 H new ATOM 294 N LEU A 20 -2.561 -4.915 4.014 1.00 0.00 N ATOM 295 CA LEU A 20 -3.150 -3.788 4.738 1.00 0.00 C ATOM 296 C LEU A 20 -4.372 -3.245 3.977 1.00 0.00 C ATOM 297 O LEU A 20 -5.431 -3.016 4.566 1.00 0.00 O ATOM 298 CB LEU A 20 -2.042 -2.715 4.851 1.00 0.00 C ATOM 299 CG LEU A 20 -2.164 -1.654 5.944 1.00 0.00 C ATOM 300 CD1 LEU A 20 -3.441 -0.837 5.810 1.00 0.00 C ATOM 301 CD2 LEU A 20 -2.066 -2.302 7.313 1.00 0.00 C ATOM 0 H LEU A 20 -1.723 -4.659 3.492 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.500 -4.086 5.726 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.093 -3.232 4.995 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.981 -2.199 3.893 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.335 -0.956 5.826 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.484 -0.096 6.608 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.450 -0.331 4.844 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.305 -1.498 5.881 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.154 -1.537 8.085 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.869 -3.029 7.430 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.104 -2.805 7.409 1.00 0.00 H new ATOM 313 N LEU A 21 -4.221 -3.057 2.665 1.00 0.00 N ATOM 314 CA LEU A 21 -5.233 -2.444 1.834 1.00 0.00 C ATOM 315 C LEU A 21 -6.394 -3.428 1.626 1.00 0.00 C ATOM 316 O LEU A 21 -7.547 -3.020 1.608 1.00 0.00 O ATOM 317 CB LEU A 21 -4.557 -2.039 0.516 1.00 0.00 C ATOM 318 CG LEU A 21 -5.211 -0.943 -0.359 1.00 0.00 C ATOM 319 CD1 LEU A 21 -6.732 -0.917 -0.272 1.00 0.00 C ATOM 320 CD2 LEU A 21 -4.624 0.403 0.001 1.00 0.00 C ATOM 0 H LEU A 21 -3.382 -3.332 2.154 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.660 -1.555 2.299 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.545 -1.710 0.753 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.465 -2.937 -0.096 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.985 -1.183 -1.398 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.120 -0.124 -0.911 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.132 -1.876 -0.601 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.034 -0.732 0.759 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.083 1.177 -0.614 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.816 0.614 1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.548 0.390 -0.176 1.00 0.00 H new ATOM 332 N GLN A 22 -6.093 -4.724 1.498 1.00 0.00 N ATOM 333 CA GLN A 22 -7.148 -5.738 1.374 1.00 0.00 C ATOM 334 C GLN A 22 -7.775 -6.029 2.734 1.00 0.00 C ATOM 335 O GLN A 22 -8.962 -6.353 2.821 1.00 0.00 O ATOM 336 CB GLN A 22 -6.613 -7.038 0.755 1.00 0.00 C ATOM 337 CG GLN A 22 -7.692 -8.092 0.520 1.00 0.00 C ATOM 338 CD GLN A 22 -7.191 -9.314 -0.231 1.00 0.00 C ATOM 339 OE1 GLN A 22 -6.021 -9.685 -0.135 1.00 0.00 O ATOM 340 NE2 GLN A 22 -8.085 -9.956 -0.969 1.00 0.00 N ATOM 0 H GLN A 22 -5.142 -5.093 1.478 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.911 -5.335 0.708 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.130 -6.807 -0.194 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.847 -7.454 1.409 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.097 -8.407 1.482 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.512 -7.642 -0.039 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.044 -9.614 -1.020 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.814 -10.793 -1.486 1.00 0.00 H new ATOM 349 N ARG A 23 -6.970 -5.928 3.789 1.00 0.00 N ATOM 350 CA ARG A 23 -7.480 -6.023 5.151 1.00 0.00 C ATOM 351 C ARG A 23 -8.556 -4.974 5.373 1.00 0.00 C ATOM 352 O ARG A 23 -9.633 -5.260 5.903 1.00 0.00 O ATOM 353 CB ARG A 23 -6.339 -5.816 6.149 1.00 0.00 C ATOM 354 CG ARG A 23 -6.739 -6.009 7.589 1.00 0.00 C ATOM 355 CD ARG A 23 -6.963 -4.696 8.259 1.00 0.00 C ATOM 356 NE ARG A 23 -5.780 -3.874 8.185 1.00 0.00 N ATOM 357 CZ ARG A 23 -5.703 -2.714 8.752 1.00 0.00 C ATOM 358 NH1 ARG A 23 -6.770 -2.151 9.287 1.00 0.00 N ATOM 359 NH2 ARG A 23 -4.568 -2.106 8.761 1.00 0.00 N ATOM 0 H ARG A 23 -5.963 -5.780 3.725 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.910 -7.013 5.302 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.532 -6.509 5.911 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.941 -4.809 6.025 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.648 -6.608 7.641 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.962 -6.563 8.116 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.800 -4.180 7.788 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.235 -4.857 9.302 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.973 -4.221 7.666 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.669 -2.631 9.256 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.695 -1.236 9.731 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.753 -2.540 8.327 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.483 -1.190 9.202 1.00 0.00 H new ATOM 373 N THR A 24 -8.251 -3.756 4.963 1.00 0.00 N ATOM 374 CA THR A 24 -9.178 -2.653 5.110 1.00 0.00 C ATOM 375 C THR A 24 -10.254 -2.704 4.029 1.00 0.00 C ATOM 376 O THR A 24 -11.422 -2.964 4.315 1.00 0.00 O ATOM 377 CB THR A 24 -8.446 -1.297 5.050 1.00 0.00 C ATOM 378 OG1 THR A 24 -7.319 -1.311 5.940 1.00 0.00 O ATOM 379 CG2 THR A 24 -9.383 -0.164 5.433 1.00 0.00 C ATOM 0 H THR A 24 -7.364 -3.507 4.524 1.00 0.00 H new ATOM 0 HA THR A 24 -9.650 -2.750 6.088 1.00 0.00 H new ATOM 0 HB THR A 24 -8.102 -1.136 4.028 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.610 -1.872 5.562 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.847 0.784 5.384 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.226 -0.140 4.743 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.749 -0.322 6.447 1.00 0.00 H new ATOM 387 N TYR A 25 -9.851 -2.482 2.784 1.00 0.00 N ATOM 388 CA TYR A 25 -10.789 -2.466 1.676 1.00 0.00 C ATOM 389 C TYR A 25 -10.791 -3.827 0.997 1.00 0.00 C ATOM 390 O TYR A 25 -9.962 -4.113 0.125 1.00 0.00 O ATOM 391 CB TYR A 25 -10.446 -1.363 0.669 1.00 0.00 C ATOM 392 CG TYR A 25 -10.251 0.004 1.294 1.00 0.00 C ATOM 393 CD1 TYR A 25 -10.941 0.386 2.439 1.00 0.00 C ATOM 394 CD2 TYR A 25 -9.359 0.910 0.740 1.00 0.00 C ATOM 395 CE1 TYR A 25 -10.746 1.630 3.008 1.00 0.00 C ATOM 396 CE2 TYR A 25 -9.160 2.154 1.305 1.00 0.00 C ATOM 397 CZ TYR A 25 -9.852 2.508 2.436 1.00 0.00 C ATOM 398 OH TYR A 25 -9.645 3.745 2.990 1.00 0.00 O ATOM 0 H TYR A 25 -8.881 -2.311 2.520 1.00 0.00 H new ATOM 0 HA TYR A 25 -11.784 -2.253 2.066 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.536 -1.641 0.137 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.243 -1.302 -0.073 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.641 -0.301 2.891 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.810 0.638 -0.149 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.292 1.912 3.896 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.462 2.846 0.858 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.878 4.173 2.556 1.00 0.00 H new ATOM 408 N THR A 26 -11.715 -4.661 1.434 1.00 0.00 N ATOM 409 CA THR A 26 -11.834 -6.030 0.971 1.00 0.00 C ATOM 410 C THR A 26 -12.423 -6.112 -0.439 1.00 0.00 C ATOM 411 O THR A 26 -12.365 -5.157 -1.215 1.00 0.00 O ATOM 412 CB THR A 26 -12.729 -6.809 1.947 1.00 0.00 C ATOM 413 OG1 THR A 26 -13.110 -5.946 3.030 1.00 0.00 O ATOM 414 CG2 THR A 26 -12.004 -8.029 2.495 1.00 0.00 C ATOM 0 H THR A 26 -12.414 -4.403 2.131 1.00 0.00 H new ATOM 0 HA THR A 26 -10.834 -6.463 0.934 1.00 0.00 H new ATOM 0 HB THR A 26 -13.615 -7.151 1.412 1.00 0.00 H new ATOM 0 HG1 THR A 26 -13.546 -6.474 3.731 1.00 0.00 H new ATOM 0 HG21 THR A 26 -12.659 -8.563 3.183 1.00 0.00 H new ATOM 0 HG22 THR A 26 -11.728 -8.688 1.672 1.00 0.00 H new ATOM 0 HG23 THR A 26 -11.105 -7.711 3.023 1.00 0.00 H new ATOM 422 N LYS A 27 -12.965 -7.275 -0.777 1.00 0.00 N ATOM 423 CA LYS A 27 -13.629 -7.463 -2.052 1.00 0.00 C ATOM 424 C LYS A 27 -15.072 -6.974 -1.983 1.00 0.00 C ATOM 425 O LYS A 27 -15.621 -6.492 -2.971 1.00 0.00 O ATOM 426 CB LYS A 27 -13.597 -8.937 -2.456 1.00 0.00 C ATOM 427 CG LYS A 27 -13.882 -9.891 -1.304 1.00 0.00 C ATOM 428 CD LYS A 27 -14.354 -11.252 -1.800 1.00 0.00 C ATOM 429 CE LYS A 27 -13.344 -11.891 -2.742 1.00 0.00 C ATOM 430 NZ LYS A 27 -12.079 -12.260 -2.054 1.00 0.00 N ATOM 0 H LYS A 27 -12.955 -8.103 -0.181 1.00 0.00 H new ATOM 0 HA LYS A 27 -13.098 -6.879 -2.803 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -14.330 -9.105 -3.245 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.618 -9.169 -2.875 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -12.981 -10.015 -0.704 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -14.641 -9.458 -0.653 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -14.524 -11.910 -0.948 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -15.310 -11.141 -2.313 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -13.783 -12.782 -3.190 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.123 -11.200 -3.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.431 -12.706 -2.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.635 -11.405 -1.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.285 -12.927 -1.283 1.00 0.00 H new ATOM 444 N THR A 28 -15.674 -7.094 -0.808 1.00 0.00 N ATOM 445 CA THR A 28 -17.063 -6.704 -0.625 1.00 0.00 C ATOM 446 C THR A 28 -17.247 -5.872 0.646 1.00 0.00 C ATOM 447 O THR A 28 -18.100 -4.983 0.687 1.00 0.00 O ATOM 448 CB THR A 28 -17.988 -7.943 -0.594 1.00 0.00 C ATOM 449 OG1 THR A 28 -19.348 -7.555 -0.369 1.00 0.00 O ATOM 450 CG2 THR A 28 -17.554 -8.933 0.479 1.00 0.00 C ATOM 0 H THR A 28 -15.222 -7.458 0.031 1.00 0.00 H new ATOM 0 HA THR A 28 -17.342 -6.085 -1.478 1.00 0.00 H new ATOM 0 HB THR A 28 -17.911 -8.430 -1.566 1.00 0.00 H new ATOM 0 HG1 THR A 28 -19.918 -8.352 -0.354 1.00 0.00 H new ATOM 0 HG21 THR A 28 -18.225 -9.792 0.474 1.00 0.00 H new ATOM 0 HG22 THR A 28 -16.536 -9.266 0.276 1.00 0.00 H new ATOM 0 HG23 THR A 28 -17.590 -8.450 1.456 1.00 0.00 H new ATOM 458 N GLY A 29 -16.451 -6.165 1.682 1.00 0.00 N ATOM 459 CA GLY A 29 -16.513 -5.418 2.907 1.00 0.00 C ATOM 460 C GLY A 29 -16.354 -3.924 2.695 1.00 0.00 C ATOM 461 O GLY A 29 -17.244 -3.135 3.021 1.00 0.00 O ATOM 0 H GLY A 29 -15.762 -6.917 1.679 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -17.467 -5.611 3.397 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -15.732 -5.770 3.581 1.00 0.00 H new ATOM 465 N LYS A 30 -15.210 -3.541 2.157 1.00 0.00 N ATOM 466 CA LYS A 30 -14.956 -2.159 1.789 1.00 0.00 C ATOM 467 C LYS A 30 -14.503 -2.105 0.342 1.00 0.00 C ATOM 468 O LYS A 30 -13.481 -2.688 -0.010 1.00 0.00 O ATOM 469 CB LYS A 30 -13.888 -1.540 2.695 1.00 0.00 C ATOM 470 CG LYS A 30 -14.244 -1.581 4.168 1.00 0.00 C ATOM 471 CD LYS A 30 -15.386 -0.639 4.491 1.00 0.00 C ATOM 472 CE LYS A 30 -16.113 -1.068 5.750 1.00 0.00 C ATOM 473 NZ LYS A 30 -15.200 -1.210 6.916 1.00 0.00 N ATOM 0 H LYS A 30 -14.435 -4.175 1.964 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.875 -1.586 1.911 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -12.945 -2.066 2.543 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -13.727 -0.504 2.397 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -14.520 -2.598 4.448 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -13.370 -1.312 4.762 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -15.001 0.373 4.617 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -16.086 -0.612 3.656 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -16.887 -0.337 5.986 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -16.616 -2.018 5.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.761 -1.321 7.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.597 -2.047 6.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.603 -0.362 6.995 1.00 0.00 H new ATOM 487 N PRO A 31 -15.268 -1.431 -0.518 1.00 0.00 N ATOM 488 CA PRO A 31 -14.939 -1.320 -1.937 1.00 0.00 C ATOM 489 C PRO A 31 -13.562 -0.712 -2.153 1.00 0.00 C ATOM 490 O PRO A 31 -13.264 0.360 -1.618 1.00 0.00 O ATOM 491 CB PRO A 31 -16.020 -0.390 -2.498 1.00 0.00 C ATOM 492 CG PRO A 31 -17.140 -0.459 -1.517 1.00 0.00 C ATOM 493 CD PRO A 31 -16.508 -0.718 -0.178 1.00 0.00 C ATOM 0 HA PRO A 31 -14.913 -2.296 -2.423 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.648 0.630 -2.601 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -16.343 -0.713 -3.488 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -17.707 0.472 -1.507 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -17.838 -1.254 -1.778 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -16.304 0.210 0.356 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -17.154 -1.319 0.462 1.00 0.00 H new ATOM 501 N LYS A 32 -12.710 -1.417 -2.897 1.00 0.00 N ATOM 502 CA LYS A 32 -11.434 -0.853 -3.299 1.00 0.00 C ATOM 503 C LYS A 32 -11.702 0.464 -4.011 1.00 0.00 C ATOM 504 O LYS A 32 -12.470 0.517 -4.970 1.00 0.00 O ATOM 505 CB LYS A 32 -10.641 -1.837 -4.181 1.00 0.00 C ATOM 506 CG LYS A 32 -9.319 -1.290 -4.716 1.00 0.00 C ATOM 507 CD LYS A 32 -8.138 -2.190 -4.362 1.00 0.00 C ATOM 508 CE LYS A 32 -7.973 -2.372 -2.854 1.00 0.00 C ATOM 509 NZ LYS A 32 -8.890 -3.406 -2.283 1.00 0.00 N ATOM 0 H LYS A 32 -12.882 -2.367 -3.227 1.00 0.00 H new ATOM 0 HA LYS A 32 -10.813 -0.668 -2.422 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.438 -2.739 -3.604 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -11.265 -2.132 -5.025 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.382 -1.186 -5.799 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.149 -0.293 -4.309 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.275 -3.165 -4.830 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.224 -1.764 -4.776 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.942 -2.651 -2.639 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.156 -1.419 -2.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.463 -3.814 -1.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.801 -2.966 -2.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.045 -4.158 -2.985 1.00 0.00 H new ATOM 523 N PRO A 33 -11.084 1.536 -3.516 1.00 0.00 N ATOM 524 CA PRO A 33 -11.394 2.931 -3.889 1.00 0.00 C ATOM 525 C PRO A 33 -11.368 3.194 -5.386 1.00 0.00 C ATOM 526 O PRO A 33 -10.585 2.600 -6.121 1.00 0.00 O ATOM 527 CB PRO A 33 -10.269 3.683 -3.168 1.00 0.00 C ATOM 528 CG PRO A 33 -10.079 2.856 -1.984 1.00 0.00 C ATOM 529 CD PRO A 33 -9.978 1.510 -2.556 1.00 0.00 C ATOM 0 HA PRO A 33 -12.406 3.227 -3.613 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -9.365 3.747 -3.773 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.555 4.704 -2.914 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.179 3.133 -1.435 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.915 2.941 -1.290 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.016 1.337 -3.038 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.102 0.731 -1.804 1.00 0.00 H new ATOM 537 N SER A 34 -12.218 4.112 -5.819 1.00 0.00 N ATOM 538 CA SER A 34 -12.305 4.476 -7.220 1.00 0.00 C ATOM 539 C SER A 34 -11.122 5.357 -7.578 1.00 0.00 C ATOM 540 O SER A 34 -10.778 5.532 -8.746 1.00 0.00 O ATOM 541 CB SER A 34 -13.617 5.210 -7.475 1.00 0.00 C ATOM 542 OG SER A 34 -14.702 4.507 -6.891 1.00 0.00 O ATOM 0 H SER A 34 -12.861 4.621 -5.213 1.00 0.00 H new ATOM 0 HA SER A 34 -12.282 3.581 -7.842 1.00 0.00 H new ATOM 0 HB2 SER A 34 -13.564 6.217 -7.061 1.00 0.00 H new ATOM 0 HB3 SER A 34 -13.779 5.315 -8.548 1.00 0.00 H new ATOM 0 HG SER A 34 -15.536 4.992 -7.062 1.00 0.00 H new ATOM 548 N THR A 35 -10.522 5.920 -6.541 1.00 0.00 N ATOM 549 CA THR A 35 -9.316 6.718 -6.671 1.00 0.00 C ATOM 550 C THR A 35 -8.524 6.661 -5.363 1.00 0.00 C ATOM 551 O THR A 35 -9.108 6.609 -4.277 1.00 0.00 O ATOM 552 CB THR A 35 -9.642 8.185 -7.026 1.00 0.00 C ATOM 553 OG1 THR A 35 -10.581 8.233 -8.111 1.00 0.00 O ATOM 554 CG2 THR A 35 -8.378 8.926 -7.430 1.00 0.00 C ATOM 0 H THR A 35 -10.860 5.835 -5.582 1.00 0.00 H new ATOM 0 HA THR A 35 -8.719 6.305 -7.484 1.00 0.00 H new ATOM 0 HB THR A 35 -10.074 8.662 -6.146 1.00 0.00 H new ATOM 0 HG1 THR A 35 -10.783 9.167 -8.328 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.625 9.959 -7.677 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.667 8.911 -6.604 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.934 8.441 -8.299 1.00 0.00 H new ATOM 562 N TRP A 36 -7.200 6.660 -5.471 1.00 0.00 N ATOM 563 CA TRP A 36 -6.326 6.558 -4.307 1.00 0.00 C ATOM 564 C TRP A 36 -6.497 7.755 -3.349 1.00 0.00 C ATOM 565 O TRP A 36 -6.106 7.685 -2.185 1.00 0.00 O ATOM 566 CB TRP A 36 -4.863 6.365 -4.754 1.00 0.00 C ATOM 567 CG TRP A 36 -3.842 6.630 -3.687 1.00 0.00 C ATOM 568 CD1 TRP A 36 -2.955 7.671 -3.636 1.00 0.00 C ATOM 569 CD2 TRP A 36 -3.619 5.853 -2.505 1.00 0.00 C ATOM 570 NE1 TRP A 36 -2.187 7.580 -2.501 1.00 0.00 N ATOM 571 CE2 TRP A 36 -2.578 6.471 -1.792 1.00 0.00 C ATOM 572 CE3 TRP A 36 -4.195 4.687 -1.984 1.00 0.00 C ATOM 573 CZ2 TRP A 36 -2.112 5.971 -0.582 1.00 0.00 C ATOM 574 CZ3 TRP A 36 -3.726 4.193 -0.785 1.00 0.00 C ATOM 575 CH2 TRP A 36 -2.694 4.835 -0.097 1.00 0.00 C ATOM 0 H TRP A 36 -6.705 6.729 -6.360 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.618 5.677 -3.736 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.738 5.343 -5.111 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.665 7.025 -5.599 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -2.871 8.450 -4.379 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -1.448 8.229 -2.230 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.992 4.184 -2.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.316 6.464 -0.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.163 3.296 -0.372 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.348 4.424 0.840 1.00 0.00 H new ATOM 586 N ASP A 37 -7.115 8.833 -3.826 1.00 0.00 N ATOM 587 CA ASP A 37 -7.353 10.023 -2.994 1.00 0.00 C ATOM 588 C ASP A 37 -8.214 9.695 -1.772 1.00 0.00 C ATOM 589 O ASP A 37 -7.811 9.940 -0.634 1.00 0.00 O ATOM 590 CB ASP A 37 -8.050 11.103 -3.829 1.00 0.00 C ATOM 591 CG ASP A 37 -8.354 12.369 -3.048 1.00 0.00 C ATOM 592 OD1 ASP A 37 -9.320 12.375 -2.260 1.00 0.00 O ATOM 593 OD2 ASP A 37 -7.648 13.376 -3.258 1.00 0.00 O ATOM 0 H ASP A 37 -7.462 8.913 -4.782 1.00 0.00 H new ATOM 0 HA ASP A 37 -6.386 10.383 -2.642 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.420 11.354 -4.682 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -8.981 10.699 -4.228 1.00 0.00 H new ATOM 598 N LEU A 38 -9.378 9.096 -2.007 1.00 0.00 N ATOM 599 CA LEU A 38 -10.268 8.715 -0.916 1.00 0.00 C ATOM 600 C LEU A 38 -9.669 7.555 -0.141 1.00 0.00 C ATOM 601 O LEU A 38 -9.866 7.418 1.072 1.00 0.00 O ATOM 602 CB LEU A 38 -11.660 8.339 -1.449 1.00 0.00 C ATOM 603 CG LEU A 38 -11.679 7.299 -2.579 1.00 0.00 C ATOM 604 CD1 LEU A 38 -12.558 6.103 -2.219 1.00 0.00 C ATOM 605 CD2 LEU A 38 -12.171 7.928 -3.872 1.00 0.00 C ATOM 0 H LEU A 38 -9.725 8.865 -2.938 1.00 0.00 H new ATOM 0 HA LEU A 38 -10.381 9.569 -0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -12.256 7.959 -0.620 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -12.150 9.245 -1.805 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.658 6.944 -2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.550 5.386 -3.040 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.173 5.627 -1.317 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -13.579 6.442 -2.043 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -12.178 7.177 -4.662 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -13.181 8.313 -3.728 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -11.508 8.746 -4.154 1.00 0.00 H new ATOM 617 N ALA A 39 -8.891 6.752 -0.852 1.00 0.00 N ATOM 618 CA ALA A 39 -8.275 5.578 -0.275 1.00 0.00 C ATOM 619 C ALA A 39 -7.291 5.979 0.791 1.00 0.00 C ATOM 620 O ALA A 39 -7.360 5.514 1.921 1.00 0.00 O ATOM 621 CB ALA A 39 -7.563 4.785 -1.349 1.00 0.00 C ATOM 0 H ALA A 39 -8.673 6.899 -1.838 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.054 4.960 0.172 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.102 3.903 -0.905 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.281 4.476 -2.109 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.793 5.404 -1.808 1.00 0.00 H new ATOM 627 N SER A 40 -6.409 6.883 0.426 1.00 0.00 N ATOM 628 CA SER A 40 -5.343 7.307 1.307 1.00 0.00 C ATOM 629 C SER A 40 -5.889 8.104 2.481 1.00 0.00 C ATOM 630 O SER A 40 -5.413 7.965 3.611 1.00 0.00 O ATOM 631 CB SER A 40 -4.335 8.143 0.531 1.00 0.00 C ATOM 632 OG SER A 40 -4.965 9.216 -0.149 1.00 0.00 O ATOM 0 H SER A 40 -6.410 7.343 -0.484 1.00 0.00 H new ATOM 0 HA SER A 40 -4.849 6.419 1.702 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.583 8.536 1.215 1.00 0.00 H new ATOM 0 HB3 SER A 40 -3.813 7.511 -0.188 1.00 0.00 H new ATOM 0 HG SER A 40 -5.360 8.887 -0.983 1.00 0.00 H new ATOM 638 N LYS A 41 -6.886 8.939 2.201 1.00 0.00 N ATOM 639 CA LYS A 41 -7.494 9.785 3.220 1.00 0.00 C ATOM 640 C LYS A 41 -8.058 8.952 4.371 1.00 0.00 C ATOM 641 O LYS A 41 -7.863 9.298 5.538 1.00 0.00 O ATOM 642 CB LYS A 41 -8.600 10.653 2.605 1.00 0.00 C ATOM 643 CG LYS A 41 -9.293 11.576 3.603 1.00 0.00 C ATOM 644 CD LYS A 41 -10.625 12.099 3.065 1.00 0.00 C ATOM 645 CE LYS A 41 -10.545 12.510 1.596 1.00 0.00 C ATOM 646 NZ LYS A 41 -10.270 13.966 1.428 1.00 0.00 N ATOM 0 H LYS A 41 -7.291 9.047 1.271 1.00 0.00 H new ATOM 0 HA LYS A 41 -6.715 10.433 3.622 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.171 11.257 1.805 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.346 10.003 2.149 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -9.464 11.039 4.536 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -8.639 12.417 3.834 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -11.387 11.329 3.182 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -10.942 12.955 3.661 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -9.761 11.936 1.103 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -11.483 12.260 1.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -10.225 14.196 0.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -11.031 14.517 1.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.362 14.202 1.877 1.00 0.00 H new ATOM 660 N GLU A 42 -8.762 7.865 4.058 1.00 0.00 N ATOM 661 CA GLU A 42 -9.308 7.019 5.112 1.00 0.00 C ATOM 662 C GLU A 42 -8.241 6.048 5.625 1.00 0.00 C ATOM 663 O GLU A 42 -8.246 5.650 6.794 1.00 0.00 O ATOM 664 CB GLU A 42 -10.551 6.265 4.632 1.00 0.00 C ATOM 665 CG GLU A 42 -11.257 5.516 5.757 1.00 0.00 C ATOM 666 CD GLU A 42 -12.664 5.071 5.406 1.00 0.00 C ATOM 667 OE1 GLU A 42 -12.824 4.022 4.752 1.00 0.00 O ATOM 668 OE2 GLU A 42 -13.626 5.769 5.800 1.00 0.00 O ATOM 0 H GLU A 42 -8.963 7.557 3.107 1.00 0.00 H new ATOM 0 HA GLU A 42 -9.613 7.662 5.938 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -11.247 6.971 4.179 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -10.264 5.557 3.854 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -10.665 4.641 6.026 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -11.297 6.156 6.638 1.00 0.00 H new ATOM 675 N LEU A 43 -7.320 5.689 4.735 1.00 0.00 N ATOM 676 CA LEU A 43 -6.233 4.766 5.054 1.00 0.00 C ATOM 677 C LEU A 43 -5.339 5.327 6.162 1.00 0.00 C ATOM 678 O LEU A 43 -4.866 4.577 7.018 1.00 0.00 O ATOM 679 CB LEU A 43 -5.386 4.495 3.805 1.00 0.00 C ATOM 680 CG LEU A 43 -4.927 3.047 3.604 1.00 0.00 C ATOM 681 CD1 LEU A 43 -4.267 2.492 4.852 1.00 0.00 C ATOM 682 CD2 LEU A 43 -6.098 2.176 3.185 1.00 0.00 C ATOM 0 H LEU A 43 -7.305 6.029 3.773 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.678 3.835 5.404 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.959 4.798 2.929 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.503 5.133 3.844 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.181 3.041 2.809 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -3.955 1.463 4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.396 3.097 5.103 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.976 2.516 5.680 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.757 1.150 3.046 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.866 2.201 3.959 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.513 2.550 2.249 1.00 0.00 H new ATOM 694 N GLY A 44 -5.120 6.645 6.136 1.00 0.00 N ATOM 695 CA GLY A 44 -4.192 7.275 7.063 1.00 0.00 C ATOM 696 C GLY A 44 -4.505 6.984 8.517 1.00 0.00 C ATOM 697 O GLY A 44 -5.315 7.671 9.145 1.00 0.00 O ATOM 0 H GLY A 44 -5.572 7.288 5.486 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.181 6.934 6.841 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.207 8.353 6.904 1.00 0.00 H new ATOM 701 N GLU A 45 -3.814 5.980 9.036 1.00 0.00 N ATOM 702 CA GLU A 45 -4.004 5.469 10.364 1.00 0.00 C ATOM 703 C GLU A 45 -3.161 4.213 10.493 1.00 0.00 C ATOM 704 O GLU A 45 -2.272 4.133 11.341 1.00 0.00 O ATOM 705 CB GLU A 45 -5.483 5.162 10.648 1.00 0.00 C ATOM 706 CG GLU A 45 -5.835 5.016 12.129 1.00 0.00 C ATOM 707 CD GLU A 45 -5.183 3.820 12.795 1.00 0.00 C ATOM 708 OE1 GLU A 45 -5.599 2.676 12.514 1.00 0.00 O ATOM 709 OE2 GLU A 45 -4.249 4.020 13.597 1.00 0.00 O ATOM 0 H GLU A 45 -3.084 5.490 8.518 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.698 6.217 11.095 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.093 5.958 10.221 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.754 4.241 10.132 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.535 5.922 12.656 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.917 4.932 12.230 1.00 0.00 H new ATOM 716 N SER A 46 -3.408 3.246 9.610 1.00 0.00 N ATOM 717 CA SER A 46 -2.629 2.021 9.617 1.00 0.00 C ATOM 718 C SER A 46 -1.248 2.300 9.048 1.00 0.00 C ATOM 719 O SER A 46 -1.112 2.793 7.926 1.00 0.00 O ATOM 720 CB SER A 46 -3.337 0.921 8.835 1.00 0.00 C ATOM 721 OG SER A 46 -4.555 0.558 9.464 1.00 0.00 O ATOM 0 H SER A 46 -4.132 3.290 8.893 1.00 0.00 H new ATOM 0 HA SER A 46 -2.523 1.669 10.643 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.535 1.261 7.819 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.688 0.048 8.758 1.00 0.00 H new ATOM 0 HG SER A 46 -4.372 0.246 10.375 1.00 0.00 H new ATOM 727 N LEU A 47 -0.230 1.969 9.825 1.00 0.00 N ATOM 728 CA LEU A 47 1.112 2.457 9.577 1.00 0.00 C ATOM 729 C LEU A 47 1.763 1.880 8.328 1.00 0.00 C ATOM 730 O LEU A 47 2.847 2.316 7.960 1.00 0.00 O ATOM 731 CB LEU A 47 2.047 2.274 10.796 1.00 0.00 C ATOM 732 CG LEU A 47 1.861 1.036 11.705 1.00 0.00 C ATOM 733 CD1 LEU A 47 0.566 1.097 12.508 1.00 0.00 C ATOM 734 CD2 LEU A 47 1.935 -0.243 10.894 1.00 0.00 C ATOM 0 H LEU A 47 -0.311 1.359 10.639 1.00 0.00 H new ATOM 0 HA LEU A 47 0.976 3.524 9.400 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.072 2.259 10.425 1.00 0.00 H new ATOM 0 HB3 LEU A 47 1.948 3.160 11.423 1.00 0.00 H new ATOM 0 HG LEU A 47 2.681 1.040 12.423 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.481 0.206 13.130 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.573 1.983 13.142 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.283 1.145 11.826 1.00 0.00 H new ATOM 0 HD21 LEU A 47 1.802 -1.100 11.554 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.149 -0.241 10.139 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.907 -0.309 10.406 1.00 0.00 H new ATOM 746 N GLU A 48 1.118 0.951 7.638 1.00 0.00 N ATOM 747 CA GLU A 48 1.769 0.373 6.483 1.00 0.00 C ATOM 748 C GLU A 48 1.647 1.326 5.308 1.00 0.00 C ATOM 749 O GLU A 48 2.461 1.314 4.393 1.00 0.00 O ATOM 750 CB GLU A 48 1.099 -0.957 6.137 1.00 0.00 C ATOM 751 CG GLU A 48 1.989 -1.913 5.386 1.00 0.00 C ATOM 752 CD GLU A 48 3.401 -1.934 5.922 1.00 0.00 C ATOM 753 OE1 GLU A 48 3.636 -2.502 7.012 1.00 0.00 O ATOM 754 OE2 GLU A 48 4.293 -1.384 5.255 1.00 0.00 O ATOM 0 H GLU A 48 0.185 0.596 7.848 1.00 0.00 H new ATOM 0 HA GLU A 48 2.823 0.202 6.703 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.765 -1.435 7.058 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.209 -0.759 5.540 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.568 -2.917 5.443 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.008 -1.634 4.332 1.00 0.00 H new ATOM 761 N TYR A 49 0.709 2.256 5.408 1.00 0.00 N ATOM 762 CA TYR A 49 0.628 3.326 4.425 1.00 0.00 C ATOM 763 C TYR A 49 1.536 4.470 4.843 1.00 0.00 C ATOM 764 O TYR A 49 1.902 5.329 4.038 1.00 0.00 O ATOM 765 CB TYR A 49 -0.846 3.755 4.248 1.00 0.00 C ATOM 766 CG TYR A 49 -1.122 5.241 4.142 1.00 0.00 C ATOM 767 CD1 TYR A 49 -1.024 5.896 2.921 1.00 0.00 C ATOM 768 CD2 TYR A 49 -1.513 5.978 5.255 1.00 0.00 C ATOM 769 CE1 TYR A 49 -1.302 7.245 2.814 1.00 0.00 C ATOM 770 CE2 TYR A 49 -1.796 7.324 5.154 1.00 0.00 C ATOM 771 CZ TYR A 49 -1.689 7.956 3.936 1.00 0.00 C ATOM 772 OH TYR A 49 -1.983 9.295 3.838 1.00 0.00 O ATOM 0 H TYR A 49 0.005 2.293 6.145 1.00 0.00 H new ATOM 0 HA TYR A 49 0.978 2.982 3.452 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.233 3.274 3.350 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -1.416 3.364 5.091 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.726 5.343 2.043 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -1.596 5.488 6.214 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.218 7.742 1.859 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.101 7.880 6.028 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.238 9.639 4.719 1.00 0.00 H new ATOM 782 N LYS A 50 1.963 4.422 6.096 1.00 0.00 N ATOM 783 CA LYS A 50 2.965 5.345 6.583 1.00 0.00 C ATOM 784 C LYS A 50 4.333 4.784 6.275 1.00 0.00 C ATOM 785 O LYS A 50 5.351 5.458 6.426 1.00 0.00 O ATOM 786 CB LYS A 50 2.809 5.557 8.082 1.00 0.00 C ATOM 787 CG LYS A 50 2.707 7.016 8.476 1.00 0.00 C ATOM 788 CD LYS A 50 2.499 7.175 9.972 1.00 0.00 C ATOM 789 CE LYS A 50 1.292 6.378 10.446 1.00 0.00 C ATOM 790 NZ LYS A 50 0.884 6.756 11.825 1.00 0.00 N ATOM 0 H LYS A 50 1.629 3.753 6.790 1.00 0.00 H new ATOM 0 HA LYS A 50 2.842 6.310 6.090 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.917 5.033 8.425 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.659 5.108 8.595 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.615 7.539 8.176 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.879 7.482 7.941 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.390 6.841 10.504 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.360 8.229 10.213 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.458 6.541 9.763 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.525 5.314 10.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.059 6.191 12.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.671 6.576 12.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.637 7.766 11.849 1.00 0.00 H new ATOM 804 N ALA A 51 4.341 3.531 5.831 1.00 0.00 N ATOM 805 CA ALA A 51 5.568 2.872 5.439 1.00 0.00 C ATOM 806 C ALA A 51 5.939 3.272 4.025 1.00 0.00 C ATOM 807 O ALA A 51 7.008 2.933 3.524 1.00 0.00 O ATOM 808 CB ALA A 51 5.408 1.367 5.559 1.00 0.00 C ATOM 0 H ALA A 51 3.504 2.955 5.736 1.00 0.00 H new ATOM 0 HA ALA A 51 6.375 3.182 6.103 1.00 0.00 H new ATOM 0 HB1 ALA A 51 6.336 0.878 5.262 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.175 1.107 6.592 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.598 1.034 4.909 1.00 0.00 H new ATOM 814 N LEU A 52 5.049 4.021 3.394 1.00 0.00 N ATOM 815 CA LEU A 52 5.247 4.445 2.023 1.00 0.00 C ATOM 816 C LEU A 52 5.061 5.946 1.912 1.00 0.00 C ATOM 817 O LEU A 52 4.727 6.463 0.844 1.00 0.00 O ATOM 818 CB LEU A 52 4.257 3.752 1.099 1.00 0.00 C ATOM 819 CG LEU A 52 4.217 2.233 1.176 1.00 0.00 C ATOM 820 CD1 LEU A 52 3.147 1.734 0.235 1.00 0.00 C ATOM 821 CD2 LEU A 52 5.571 1.622 0.837 1.00 0.00 C ATOM 0 H LEU A 52 4.179 4.348 3.815 1.00 0.00 H new ATOM 0 HA LEU A 52 6.261 4.176 1.727 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.259 4.133 1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.489 4.037 0.073 1.00 0.00 H new ATOM 0 HG LEU A 52 3.982 1.929 2.196 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.104 0.646 0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.182 2.147 0.529 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.381 2.049 -0.782 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.507 0.536 0.902 1.00 0.00 H new ATOM 0 HD22 LEU A 52 5.856 1.909 -0.175 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.320 1.984 1.541 1.00 0.00 H new ATOM 833 N GLY A 53 5.276 6.643 3.021 1.00 0.00 N ATOM 834 CA GLY A 53 5.207 8.093 3.010 1.00 0.00 C ATOM 835 C GLY A 53 6.278 8.696 2.154 1.00 0.00 C ATOM 836 O GLY A 53 6.199 9.856 1.750 1.00 0.00 O ATOM 0 H GLY A 53 5.497 6.231 3.928 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.230 8.407 2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.302 8.469 4.029 1.00 0.00 H new ATOM 840 N ASP A 54 7.263 7.891 1.859 1.00 0.00 N ATOM 841 CA ASP A 54 8.342 8.283 1.014 1.00 0.00 C ATOM 842 C ASP A 54 8.065 7.809 -0.404 1.00 0.00 C ATOM 843 O ASP A 54 8.052 8.605 -1.348 1.00 0.00 O ATOM 844 CB ASP A 54 9.644 7.703 1.550 1.00 0.00 C ATOM 845 CG ASP A 54 9.507 6.289 2.094 1.00 0.00 C ATOM 846 OD1 ASP A 54 8.845 6.108 3.141 1.00 0.00 O ATOM 847 OD2 ASP A 54 10.073 5.355 1.491 1.00 0.00 O ATOM 0 H ASP A 54 7.333 6.935 2.206 1.00 0.00 H new ATOM 0 HA ASP A 54 8.436 9.369 1.000 1.00 0.00 H new ATOM 0 HB2 ASP A 54 10.387 7.705 0.753 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.022 8.352 2.340 1.00 0.00 H new ATOM 852 N GLU A 55 7.793 6.515 -0.537 1.00 0.00 N ATOM 853 CA GLU A 55 7.418 5.920 -1.823 1.00 0.00 C ATOM 854 C GLU A 55 5.932 6.136 -2.097 1.00 0.00 C ATOM 855 O GLU A 55 5.144 5.189 -2.125 1.00 0.00 O ATOM 856 CB GLU A 55 7.762 4.425 -1.846 1.00 0.00 C ATOM 857 CG GLU A 55 9.255 4.145 -1.983 1.00 0.00 C ATOM 858 CD GLU A 55 9.856 4.788 -3.222 1.00 0.00 C ATOM 859 OE1 GLU A 55 9.306 4.586 -4.318 1.00 0.00 O ATOM 860 OE2 GLU A 55 10.854 5.539 -3.099 1.00 0.00 O ATOM 0 H GLU A 55 7.825 5.850 0.236 1.00 0.00 H new ATOM 0 HA GLU A 55 7.987 6.413 -2.611 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.397 3.962 -0.929 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.234 3.952 -2.674 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.773 4.514 -1.098 1.00 0.00 H new ATOM 0 HG3 GLU A 55 9.417 3.068 -2.021 1.00 0.00 H new ATOM 867 N ASP A 56 5.561 7.401 -2.279 1.00 0.00 N ATOM 868 CA ASP A 56 4.165 7.783 -2.499 1.00 0.00 C ATOM 869 C ASP A 56 3.624 7.175 -3.778 1.00 0.00 C ATOM 870 O ASP A 56 2.584 6.520 -3.757 1.00 0.00 O ATOM 871 CB ASP A 56 4.033 9.314 -2.568 1.00 0.00 C ATOM 872 CG ASP A 56 2.604 9.807 -2.731 1.00 0.00 C ATOM 873 OD1 ASP A 56 2.040 9.686 -3.837 1.00 0.00 O ATOM 874 OD2 ASP A 56 2.055 10.346 -1.750 1.00 0.00 O ATOM 0 H ASP A 56 6.212 8.186 -2.279 1.00 0.00 H new ATOM 0 HA ASP A 56 3.583 7.404 -1.659 1.00 0.00 H new ATOM 0 HB2 ASP A 56 4.453 9.746 -1.660 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.630 9.682 -3.402 1.00 0.00 H new ATOM 879 N ASN A 57 4.379 7.327 -4.866 1.00 0.00 N ATOM 880 CA ASN A 57 3.897 6.981 -6.201 1.00 0.00 C ATOM 881 C ASN A 57 3.811 5.476 -6.330 1.00 0.00 C ATOM 882 O ASN A 57 2.992 4.946 -7.080 1.00 0.00 O ATOM 883 CB ASN A 57 4.825 7.583 -7.272 1.00 0.00 C ATOM 884 CG ASN A 57 6.249 7.786 -6.775 1.00 0.00 C ATOM 885 OD1 ASN A 57 6.899 8.771 -7.108 1.00 0.00 O ATOM 886 ND2 ASN A 57 6.755 6.834 -6.008 1.00 0.00 N ATOM 0 H ASN A 57 5.332 7.690 -4.847 1.00 0.00 H new ATOM 0 HA ASN A 57 2.901 7.398 -6.352 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.839 6.928 -8.143 1.00 0.00 H new ATOM 0 HB3 ASN A 57 4.420 8.540 -7.600 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.716 6.905 -5.673 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.184 6.029 -5.751 1.00 0.00 H new ATOM 893 N ILE A 58 4.637 4.797 -5.551 1.00 0.00 N ATOM 894 CA ILE A 58 4.598 3.358 -5.473 1.00 0.00 C ATOM 895 C ILE A 58 3.302 2.929 -4.806 1.00 0.00 C ATOM 896 O ILE A 58 2.534 2.151 -5.357 1.00 0.00 O ATOM 897 CB ILE A 58 5.824 2.819 -4.692 1.00 0.00 C ATOM 898 CG1 ILE A 58 7.007 2.607 -5.635 1.00 0.00 C ATOM 899 CG2 ILE A 58 5.499 1.522 -3.963 1.00 0.00 C ATOM 900 CD1 ILE A 58 7.338 3.795 -6.504 1.00 0.00 C ATOM 0 H ILE A 58 5.347 5.231 -4.961 1.00 0.00 H new ATOM 0 HA ILE A 58 4.638 2.941 -6.479 1.00 0.00 H new ATOM 0 HB ILE A 58 6.091 3.566 -3.945 1.00 0.00 H new ATOM 0 HG12 ILE A 58 7.885 2.351 -5.043 1.00 0.00 H new ATOM 0 HG13 ILE A 58 6.795 1.752 -6.277 1.00 0.00 H new ATOM 0 HG21 ILE A 58 6.382 1.175 -3.427 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.689 1.696 -3.254 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.192 0.766 -4.685 1.00 0.00 H new ATOM 0 HD11 ILE A 58 8.190 3.554 -7.140 1.00 0.00 H new ATOM 0 HD12 ILE A 58 6.478 4.041 -7.127 1.00 0.00 H new ATOM 0 HD13 ILE A 58 7.586 4.649 -5.874 1.00 0.00 H new ATOM 912 N ARG A 59 3.049 3.520 -3.650 1.00 0.00 N ATOM 913 CA ARG A 59 1.890 3.216 -2.825 1.00 0.00 C ATOM 914 C ARG A 59 0.567 3.390 -3.584 1.00 0.00 C ATOM 915 O ARG A 59 -0.276 2.494 -3.572 1.00 0.00 O ATOM 916 CB ARG A 59 1.977 4.102 -1.588 1.00 0.00 C ATOM 917 CG ARG A 59 0.684 4.316 -0.842 1.00 0.00 C ATOM 918 CD ARG A 59 0.902 5.166 0.388 1.00 0.00 C ATOM 919 NE ARG A 59 1.874 6.246 0.171 1.00 0.00 N ATOM 920 CZ ARG A 59 1.569 7.540 0.194 1.00 0.00 C ATOM 921 NH1 ARG A 59 0.307 7.931 0.263 1.00 0.00 N ATOM 922 NH2 ARG A 59 2.530 8.442 0.135 1.00 0.00 N ATOM 0 H ARG A 59 3.654 4.238 -3.251 1.00 0.00 H new ATOM 0 HA ARG A 59 1.899 2.165 -2.535 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.703 3.665 -0.902 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.367 5.075 -1.888 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.042 4.797 -1.497 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.263 3.353 -0.553 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.050 5.597 0.699 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.247 4.532 1.205 1.00 0.00 H new ATOM 0 HE ARG A 59 2.844 5.987 -0.009 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.440 7.238 0.299 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.081 8.926 0.280 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.504 8.146 0.072 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.299 9.435 0.152 1.00 0.00 H new ATOM 936 N ARG A 60 0.389 4.535 -4.239 1.00 0.00 N ATOM 937 CA ARG A 60 -0.775 4.755 -5.107 1.00 0.00 C ATOM 938 C ARG A 60 -0.835 3.719 -6.230 1.00 0.00 C ATOM 939 O ARG A 60 -1.909 3.207 -6.551 1.00 0.00 O ATOM 940 CB ARG A 60 -0.741 6.165 -5.710 1.00 0.00 C ATOM 941 CG ARG A 60 0.657 6.742 -5.787 1.00 0.00 C ATOM 942 CD ARG A 60 0.749 8.007 -6.621 1.00 0.00 C ATOM 943 NE ARG A 60 -0.397 8.887 -6.434 1.00 0.00 N ATOM 944 CZ ARG A 60 -1.345 9.086 -7.338 1.00 0.00 C ATOM 945 NH1 ARG A 60 -1.307 8.470 -8.514 1.00 0.00 N ATOM 946 NH2 ARG A 60 -2.330 9.912 -7.061 1.00 0.00 N ATOM 0 H ARG A 60 1.032 5.325 -4.188 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.667 4.649 -4.490 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -1.172 6.137 -6.711 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -1.368 6.825 -5.111 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.008 6.956 -4.778 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.328 5.992 -6.205 1.00 0.00 H new ATOM 0 HD2 ARG A 60 1.661 8.544 -6.360 1.00 0.00 H new ATOM 0 HD3 ARG A 60 0.828 7.738 -7.674 1.00 0.00 H new ATOM 0 HE ARG A 60 -0.475 9.384 -5.547 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -0.540 7.833 -8.732 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.044 8.634 -9.199 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.357 10.390 -6.160 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -3.067 10.075 -7.747 1.00 0.00 H new ATOM 960 N GLN A 61 0.318 3.412 -6.821 1.00 0.00 N ATOM 961 CA GLN A 61 0.372 2.493 -7.954 1.00 0.00 C ATOM 962 C GLN A 61 -0.038 1.073 -7.570 1.00 0.00 C ATOM 963 O GLN A 61 -0.889 0.483 -8.234 1.00 0.00 O ATOM 964 CB GLN A 61 1.771 2.481 -8.578 1.00 0.00 C ATOM 965 CG GLN A 61 1.870 3.403 -9.773 1.00 0.00 C ATOM 966 CD GLN A 61 0.748 3.133 -10.741 1.00 0.00 C ATOM 967 OE1 GLN A 61 0.891 2.356 -11.685 1.00 0.00 O ATOM 968 NE2 GLN A 61 -0.397 3.739 -10.476 1.00 0.00 N ATOM 0 H GLN A 61 1.223 3.785 -6.535 1.00 0.00 H new ATOM 0 HA GLN A 61 -0.347 2.858 -8.688 1.00 0.00 H new ATOM 0 HB2 GLN A 61 2.504 2.780 -7.829 1.00 0.00 H new ATOM 0 HB3 GLN A 61 2.023 1.465 -8.883 1.00 0.00 H new ATOM 0 HG2 GLN A 61 1.832 4.441 -9.443 1.00 0.00 H new ATOM 0 HG3 GLN A 61 2.830 3.262 -10.270 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -0.466 4.375 -9.681 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -1.212 3.571 -11.066 1.00 0.00 H new ATOM 977 N ILE A 62 0.556 0.519 -6.507 1.00 0.00 N ATOM 978 CA ILE A 62 0.209 -0.839 -6.095 1.00 0.00 C ATOM 979 C ILE A 62 -1.263 -0.903 -5.755 1.00 0.00 C ATOM 980 O ILE A 62 -1.980 -1.771 -6.244 1.00 0.00 O ATOM 981 CB ILE A 62 0.999 -1.373 -4.875 1.00 0.00 C ATOM 982 CG1 ILE A 62 2.196 -0.507 -4.530 1.00 0.00 C ATOM 983 CG2 ILE A 62 1.476 -2.781 -5.166 1.00 0.00 C ATOM 984 CD1 ILE A 62 2.598 -0.602 -3.075 1.00 0.00 C ATOM 0 H ILE A 62 1.261 0.979 -5.931 1.00 0.00 H new ATOM 0 HA ILE A 62 0.471 -1.470 -6.945 1.00 0.00 H new ATOM 0 HB ILE A 62 0.324 -1.357 -4.019 1.00 0.00 H new ATOM 0 HG12 ILE A 62 3.040 -0.800 -5.154 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.967 0.531 -4.770 1.00 0.00 H new ATOM 0 HG21 ILE A 62 2.033 -3.161 -4.309 1.00 0.00 H new ATOM 0 HG22 ILE A 62 0.617 -3.425 -5.355 1.00 0.00 H new ATOM 0 HG23 ILE A 62 2.122 -2.772 -6.044 1.00 0.00 H new ATOM 0 HD11 ILE A 62 3.460 0.040 -2.893 1.00 0.00 H new ATOM 0 HD12 ILE A 62 1.767 -0.282 -2.446 1.00 0.00 H new ATOM 0 HD13 ILE A 62 2.857 -1.633 -2.836 1.00 0.00 H new ATOM 996 N PHE A 63 -1.712 0.042 -4.934 1.00 0.00 N ATOM 997 CA PHE A 63 -3.103 0.095 -4.511 1.00 0.00 C ATOM 998 C PHE A 63 -4.052 0.030 -5.699 1.00 0.00 C ATOM 999 O PHE A 63 -4.990 -0.777 -5.729 1.00 0.00 O ATOM 1000 CB PHE A 63 -3.364 1.366 -3.712 1.00 0.00 C ATOM 1001 CG PHE A 63 -4.781 1.832 -3.823 1.00 0.00 C ATOM 1002 CD1 PHE A 63 -5.780 1.170 -3.133 1.00 0.00 C ATOM 1003 CD2 PHE A 63 -5.125 2.896 -4.652 1.00 0.00 C ATOM 1004 CE1 PHE A 63 -7.086 1.560 -3.254 1.00 0.00 C ATOM 1005 CE2 PHE A 63 -6.439 3.284 -4.780 1.00 0.00 C ATOM 1006 CZ PHE A 63 -7.419 2.617 -4.079 1.00 0.00 C ATOM 0 H PHE A 63 -1.128 0.784 -4.548 1.00 0.00 H new ATOM 0 HA PHE A 63 -3.289 -0.775 -3.881 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -3.125 1.188 -2.664 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -2.697 2.154 -4.062 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -5.527 0.338 -2.493 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.355 3.421 -5.199 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.857 1.041 -2.704 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -6.701 4.108 -5.427 1.00 0.00 H new ATOM 0 HZ PHE A 63 -8.451 2.921 -4.174 1.00 0.00 H new ATOM 1016 N GLU A 64 -3.792 0.885 -6.664 1.00 0.00 N ATOM 1017 CA GLU A 64 -4.591 0.961 -7.867 1.00 0.00 C ATOM 1018 C GLU A 64 -4.614 -0.391 -8.578 1.00 0.00 C ATOM 1019 O GLU A 64 -5.662 -0.850 -9.029 1.00 0.00 O ATOM 1020 CB GLU A 64 -4.016 2.046 -8.779 1.00 0.00 C ATOM 1021 CG GLU A 64 -4.679 2.133 -10.139 1.00 0.00 C ATOM 1022 CD GLU A 64 -6.118 2.592 -10.071 1.00 0.00 C ATOM 1023 OE1 GLU A 64 -6.354 3.769 -9.727 1.00 0.00 O ATOM 1024 OE2 GLU A 64 -7.013 1.780 -10.395 1.00 0.00 O ATOM 0 H GLU A 64 -3.018 1.549 -6.636 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.618 1.218 -7.609 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -4.109 3.011 -8.280 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -2.951 1.861 -8.918 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.114 2.821 -10.768 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -4.638 1.155 -10.619 1.00 0.00 H new ATOM 1031 N ASP A 65 -3.455 -1.025 -8.654 1.00 0.00 N ATOM 1032 CA ASP A 65 -3.297 -2.275 -9.387 1.00 0.00 C ATOM 1033 C ASP A 65 -3.728 -3.497 -8.560 1.00 0.00 C ATOM 1034 O ASP A 65 -3.818 -4.603 -9.094 1.00 0.00 O ATOM 1035 CB ASP A 65 -1.841 -2.428 -9.837 1.00 0.00 C ATOM 1036 CG ASP A 65 -1.666 -3.478 -10.917 1.00 0.00 C ATOM 1037 OD1 ASP A 65 -1.894 -3.159 -12.104 1.00 0.00 O ATOM 1038 OD2 ASP A 65 -1.296 -4.622 -10.591 1.00 0.00 O ATOM 0 H ASP A 65 -2.599 -0.691 -8.212 1.00 0.00 H new ATOM 0 HA ASP A 65 -3.952 -2.232 -10.257 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -1.477 -1.469 -10.207 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -1.226 -2.692 -8.977 1.00 0.00 H new ATOM 1043 N PHE A 66 -4.000 -3.298 -7.264 1.00 0.00 N ATOM 1044 CA PHE A 66 -4.266 -4.408 -6.354 1.00 0.00 C ATOM 1045 C PHE A 66 -5.423 -5.264 -6.837 1.00 0.00 C ATOM 1046 O PHE A 66 -5.281 -6.469 -7.034 1.00 0.00 O ATOM 1047 CB PHE A 66 -4.620 -3.867 -4.968 1.00 0.00 C ATOM 1048 CG PHE A 66 -3.468 -3.478 -4.084 1.00 0.00 C ATOM 1049 CD1 PHE A 66 -2.189 -3.961 -4.300 1.00 0.00 C ATOM 1050 CD2 PHE A 66 -3.690 -2.640 -3.005 1.00 0.00 C ATOM 1051 CE1 PHE A 66 -1.157 -3.612 -3.450 1.00 0.00 C ATOM 1052 CE2 PHE A 66 -2.667 -2.285 -2.155 1.00 0.00 C ATOM 1053 CZ PHE A 66 -1.392 -2.769 -2.381 1.00 0.00 C ATOM 0 H PHE A 66 -4.041 -2.377 -6.827 1.00 0.00 H new ATOM 0 HA PHE A 66 -3.364 -5.019 -6.315 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -5.261 -2.995 -5.096 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -5.209 -4.622 -4.448 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -1.996 -4.615 -5.138 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -4.684 -2.258 -2.827 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -0.164 -3.999 -3.622 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -2.859 -1.632 -1.316 1.00 0.00 H new ATOM 0 HZ PHE A 66 -0.582 -2.489 -1.724 1.00 0.00 H new ATOM 1063 N LYS A 67 -6.544 -4.597 -7.051 1.00 0.00 N ATOM 1064 CA LYS A 67 -7.770 -5.201 -7.564 1.00 0.00 C ATOM 1065 C LYS A 67 -8.350 -6.246 -6.601 1.00 0.00 C ATOM 1066 O LYS A 67 -7.702 -7.230 -6.269 1.00 0.00 O ATOM 1067 CB LYS A 67 -7.554 -5.816 -8.958 1.00 0.00 C ATOM 1068 CG LYS A 67 -6.894 -4.885 -9.972 1.00 0.00 C ATOM 1069 CD LYS A 67 -7.391 -3.454 -9.842 1.00 0.00 C ATOM 1070 CE LYS A 67 -7.203 -2.667 -11.140 1.00 0.00 C ATOM 1071 NZ LYS A 67 -7.466 -1.207 -10.956 1.00 0.00 N ATOM 0 H LYS A 67 -6.633 -3.597 -6.870 1.00 0.00 H new ATOM 0 HA LYS A 67 -8.498 -4.395 -7.652 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -6.940 -6.711 -8.854 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -8.519 -6.135 -9.353 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -5.813 -4.907 -9.834 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -7.094 -5.248 -10.980 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -8.446 -3.459 -9.570 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -6.856 -2.955 -9.034 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -6.186 -2.808 -11.505 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -7.873 -3.062 -11.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -7.511 -0.743 -11.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -8.371 -1.077 -10.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -6.700 -0.784 -10.394 1.00 0.00 H new ATOM 1085 N PRO A 68 -9.577 -5.998 -6.106 1.00 0.00 N ATOM 1086 CA PRO A 68 -10.313 -6.923 -5.224 1.00 0.00 C ATOM 1087 C PRO A 68 -10.507 -8.336 -5.760 1.00 0.00 C ATOM 1088 O PRO A 68 -9.843 -8.790 -6.690 1.00 0.00 O ATOM 1089 CB PRO A 68 -11.701 -6.292 -5.093 1.00 0.00 C ATOM 1090 CG PRO A 68 -11.732 -5.145 -6.047 1.00 0.00 C ATOM 1091 CD PRO A 68 -10.327 -4.753 -6.303 1.00 0.00 C ATOM 0 HA PRO A 68 -9.742 -7.043 -4.303 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -12.481 -7.016 -5.330 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -11.879 -5.954 -4.072 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -12.228 -5.429 -6.975 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -12.294 -4.311 -5.628 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -10.198 -4.363 -7.313 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -9.997 -3.974 -5.616 1.00 0.00 H new