USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 61 GLN :FLIP amide:sc= -0.13 F(o=-13,f=-11) USER MOD Set 1.2: A 64 HIS : no HD1:sc= -10.8! C(o=-11!,f=-14!) USER MOD Set 2.1: A 31 LYS NZ :NH3+ -174:sc= 0 (180deg=0) USER MOD Set 2.2: A 33 THR OG1 : rot -151:sc= -4.7! USER MOD Set 3.1: A 27 ASN :FLIP amide:sc= -2.09 F(o=-3.3!,f=-2.2) USER MOD Set 3.2: A 38 LYS NZ :NH3+ -126:sc= -0.07 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.065 USER MOD Single : A 10 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 13 MET CE :methyl 173:sc= -1.85 (180deg=-1.87!) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.0925 F(o=-1.6!,f=-0.092) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 150:sc= -4.67! (180deg=-7.07!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0132) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -149:sc= -0.324 (180deg=-1.55!) USER MOD Single : A 58 LYS NZ :NH3+ -127:sc= -0.492 (180deg=-1.75!) USER MOD Single : A 60 LYS NZ :NH3+ -156:sc= -0.0291 (180deg=-0.228) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 -4.834 -6.336 14.657 1.00 0.00 N ATOM 108 CA ALA A 8 -5.383 -5.285 13.826 1.00 0.00 C ATOM 109 C ALA A 8 -4.338 -4.718 12.876 1.00 0.00 C ATOM 110 O ALA A 8 -3.143 -4.980 13.013 1.00 0.00 O ATOM 111 CB ALA A 8 -5.993 -4.209 14.702 1.00 0.00 C ATOM 0 HA ALA A 8 -6.169 -5.708 13.201 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.405 -3.419 14.074 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.788 -4.642 15.310 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.225 -3.791 15.353 1.00 0.00 H new ATOM 117 N THR A 9 -4.813 -3.977 11.887 1.00 0.00 N ATOM 118 CA THR A 9 -3.952 -3.399 10.864 1.00 0.00 C ATOM 119 C THR A 9 -3.318 -2.079 11.295 1.00 0.00 C ATOM 120 O THR A 9 -4.016 -1.105 11.559 1.00 0.00 O ATOM 121 CB THR A 9 -4.771 -3.182 9.596 1.00 0.00 C ATOM 122 OG1 THR A 9 -5.963 -3.947 9.629 1.00 0.00 O ATOM 123 CG2 THR A 9 -4.027 -3.556 8.346 1.00 0.00 C ATOM 0 H THR A 9 -5.803 -3.759 11.770 1.00 0.00 H new ATOM 0 HA THR A 9 -3.135 -4.099 10.688 1.00 0.00 H new ATOM 0 HB THR A 9 -4.990 -2.115 9.570 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.474 -3.792 8.807 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.662 -3.379 7.478 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.125 -2.950 8.265 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.754 -4.610 8.387 1.00 0.00 H new ATOM 131 N THR A 10 -1.986 -2.050 11.347 1.00 0.00 N ATOM 132 CA THR A 10 -1.255 -0.848 11.727 1.00 0.00 C ATOM 133 C THR A 10 -1.462 0.244 10.705 1.00 0.00 C ATOM 134 O THR A 10 -1.749 -0.027 9.538 1.00 0.00 O ATOM 135 CB THR A 10 0.240 -1.152 11.869 1.00 0.00 C ATOM 136 OG1 THR A 10 0.498 -2.529 11.658 1.00 0.00 O ATOM 137 CG2 THR A 10 0.796 -0.785 13.229 1.00 0.00 C ATOM 0 H THR A 10 -1.392 -2.850 11.129 1.00 0.00 H new ATOM 0 HA THR A 10 -1.638 -0.507 12.688 1.00 0.00 H new ATOM 0 HB THR A 10 0.731 -0.540 11.113 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.458 -2.700 11.752 1.00 0.00 H new ATOM 0 HG21 THR A 10 1.859 -1.025 13.265 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.659 0.282 13.402 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.271 -1.348 14.001 1.00 0.00 H new ATOM 145 N ALA A 11 -1.285 1.480 11.146 1.00 0.00 N ATOM 146 CA ALA A 11 -1.414 2.620 10.271 1.00 0.00 C ATOM 147 C ALA A 11 -0.674 2.340 8.980 1.00 0.00 C ATOM 148 O ALA A 11 -1.147 2.644 7.890 1.00 0.00 O ATOM 149 CB ALA A 11 -0.854 3.850 10.959 1.00 0.00 C ATOM 0 H ALA A 11 -1.051 1.713 12.111 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.464 2.802 10.041 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.951 4.712 10.299 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.406 4.035 11.880 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.198 3.689 11.193 1.00 0.00 H new ATOM 155 N PHE A 12 0.515 1.774 9.112 1.00 0.00 N ATOM 156 CA PHE A 12 1.341 1.462 7.955 1.00 0.00 C ATOM 157 C PHE A 12 0.739 0.329 7.138 1.00 0.00 C ATOM 158 O PHE A 12 0.872 0.290 5.917 1.00 0.00 O ATOM 159 CB PHE A 12 2.735 1.059 8.421 1.00 0.00 C ATOM 160 CG PHE A 12 3.793 1.205 7.365 1.00 0.00 C ATOM 161 CD1 PHE A 12 3.915 0.261 6.359 1.00 0.00 C ATOM 162 CD2 PHE A 12 4.670 2.278 7.382 1.00 0.00 C ATOM 163 CE1 PHE A 12 4.893 0.382 5.391 1.00 0.00 C ATOM 164 CE2 PHE A 12 5.648 2.405 6.415 1.00 0.00 C ATOM 165 CZ PHE A 12 5.760 1.455 5.419 1.00 0.00 C ATOM 0 H PHE A 12 0.930 1.521 10.009 1.00 0.00 H new ATOM 0 HA PHE A 12 1.395 2.350 7.325 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.009 1.667 9.283 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.710 0.022 8.756 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.238 -0.580 6.331 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.588 3.023 8.160 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.979 -0.362 4.613 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.325 3.247 6.438 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.525 1.552 4.663 1.00 0.00 H new ATOM 175 N MET A 13 0.097 -0.605 7.820 1.00 0.00 N ATOM 176 CA MET A 13 -0.495 -1.738 7.152 1.00 0.00 C ATOM 177 C MET A 13 -1.776 -1.327 6.462 1.00 0.00 C ATOM 178 O MET A 13 -1.907 -1.467 5.252 1.00 0.00 O ATOM 179 CB MET A 13 -0.767 -2.868 8.146 1.00 0.00 C ATOM 180 CG MET A 13 0.495 -3.516 8.692 1.00 0.00 C ATOM 181 SD MET A 13 0.848 -5.112 7.928 1.00 0.00 S ATOM 182 CE MET A 13 0.485 -4.755 6.211 1.00 0.00 C ATOM 0 H MET A 13 -0.024 -0.596 8.833 1.00 0.00 H new ATOM 0 HA MET A 13 0.207 -2.102 6.402 1.00 0.00 H new ATOM 0 HB2 MET A 13 -1.353 -2.476 8.977 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.375 -3.630 7.659 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.340 -2.847 8.532 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.393 -3.648 9.769 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.773 -5.606 5.594 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.583 -4.569 6.096 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.043 -3.873 5.897 1.00 0.00 H new ATOM 192 N LEU A 14 -2.735 -0.857 7.247 1.00 0.00 N ATOM 193 CA LEU A 14 -4.030 -0.468 6.719 1.00 0.00 C ATOM 194 C LEU A 14 -3.948 0.502 5.538 1.00 0.00 C ATOM 195 O LEU A 14 -4.892 0.610 4.755 1.00 0.00 O ATOM 196 CB LEU A 14 -4.913 0.077 7.855 1.00 0.00 C ATOM 197 CG LEU A 14 -4.793 1.565 8.230 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.644 1.690 9.715 1.00 0.00 C ATOM 199 CD2 LEU A 14 -3.622 2.251 7.585 1.00 0.00 C ATOM 0 H LEU A 14 -2.638 -0.736 8.255 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.493 -1.365 6.307 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.952 -0.115 7.588 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.701 -0.508 8.750 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.701 2.049 7.869 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.559 2.743 9.985 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.517 1.259 10.206 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.748 1.159 10.037 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.598 3.296 7.893 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.698 1.761 7.893 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.719 2.194 6.501 1.00 0.00 H new ATOM 211 N TRP A 15 -2.822 1.194 5.399 1.00 0.00 N ATOM 212 CA TRP A 15 -2.644 2.126 4.298 1.00 0.00 C ATOM 213 C TRP A 15 -1.880 1.416 3.213 1.00 0.00 C ATOM 214 O TRP A 15 -2.251 1.451 2.044 1.00 0.00 O ATOM 215 CB TRP A 15 -1.891 3.383 4.742 1.00 0.00 C ATOM 216 CG TRP A 15 -0.984 3.929 3.678 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.268 4.915 2.778 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.354 3.506 3.400 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.185 5.130 1.958 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.823 4.276 2.320 1.00 0.00 C ATOM 221 CE3 TRP A 15 1.203 2.551 3.959 1.00 0.00 C ATOM 222 CZ2 TRP A 15 2.108 4.107 1.797 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.466 2.398 3.431 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.896 3.169 2.372 1.00 0.00 C ATOM 0 H TRP A 15 -2.025 1.126 6.032 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.619 2.451 3.935 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.611 4.150 5.027 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.303 3.153 5.630 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.205 5.448 2.719 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.140 5.814 1.203 1.00 0.00 H new ATOM 0 HE3 TRP A 15 0.876 1.943 4.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.458 4.702 0.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 3.132 1.660 3.854 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.895 3.019 1.989 1.00 0.00 H new ATOM 235 N LEU A 16 -0.838 0.718 3.632 1.00 0.00 N ATOM 236 CA LEU A 16 -0.052 -0.064 2.710 1.00 0.00 C ATOM 237 C LEU A 16 -0.937 -1.153 2.142 1.00 0.00 C ATOM 238 O LEU A 16 -0.633 -1.765 1.140 1.00 0.00 O ATOM 239 CB LEU A 16 1.156 -0.688 3.403 1.00 0.00 C ATOM 240 CG LEU A 16 2.065 -1.489 2.478 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.760 -0.563 1.499 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.086 -2.284 3.274 1.00 0.00 C ATOM 0 H LEU A 16 -0.523 0.681 4.601 1.00 0.00 H new ATOM 0 HA LEU A 16 0.321 0.583 1.917 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.741 0.104 3.871 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.805 -1.340 4.202 1.00 0.00 H new ATOM 0 HG LEU A 16 1.450 -2.195 1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.407 -1.146 0.843 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.014 -0.039 0.901 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.360 0.163 2.048 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.722 -2.847 2.591 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.700 -1.602 3.863 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.570 -2.975 3.941 1.00 0.00 H new ATOM 254 N ASN A 17 -2.055 -1.381 2.786 1.00 0.00 N ATOM 255 CA ASN A 17 -2.994 -2.374 2.355 1.00 0.00 C ATOM 256 C ASN A 17 -3.740 -1.884 1.114 1.00 0.00 C ATOM 257 O ASN A 17 -3.703 -2.493 0.018 1.00 0.00 O ATOM 258 CB ASN A 17 -3.982 -2.603 3.522 1.00 0.00 C ATOM 259 CG ASN A 17 -4.096 -4.055 3.927 1.00 0.00 C ATOM 260 OD1 ASN A 17 -4.060 -4.298 5.232 1.00 0.00 O flip ATOM 261 ND2 ASN A 17 -4.214 -4.945 3.085 1.00 0.00 N flip ATOM 0 H ASN A 17 -2.336 -0.878 3.628 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.488 -3.303 2.093 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.661 -2.016 4.383 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.966 -2.234 3.234 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.237 -4.709 2.093 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.289 -5.919 3.379 1.00 0.00 H new ATOM 268 N ASP A 18 -4.316 -0.707 1.284 1.00 0.00 N ATOM 269 CA ASP A 18 -5.043 -0.046 0.228 1.00 0.00 C ATOM 270 C ASP A 18 -4.115 0.597 -0.778 1.00 0.00 C ATOM 271 O ASP A 18 -4.484 0.777 -1.939 1.00 0.00 O ATOM 272 CB ASP A 18 -5.986 1.006 0.812 1.00 0.00 C ATOM 273 CG ASP A 18 -7.327 0.421 1.212 1.00 0.00 C ATOM 274 OD1 ASP A 18 -7.354 -0.431 2.127 1.00 0.00 O ATOM 275 OD2 ASP A 18 -8.349 0.813 0.612 1.00 0.00 O ATOM 0 H ASP A 18 -4.290 -0.187 2.161 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.624 -0.807 -0.293 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.519 1.466 1.683 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.142 1.797 0.079 1.00 0.00 H new ATOM 280 N THR A 19 -2.919 0.963 -0.345 1.00 0.00 N ATOM 281 CA THR A 19 -1.969 1.602 -1.227 1.00 0.00 C ATOM 282 C THR A 19 -0.888 0.648 -1.705 1.00 0.00 C ATOM 283 O THR A 19 -0.381 0.822 -2.802 1.00 0.00 O ATOM 284 CB THR A 19 -1.355 2.787 -0.507 1.00 0.00 C ATOM 285 OG1 THR A 19 -1.716 4.005 -1.134 1.00 0.00 O ATOM 286 CG2 THR A 19 0.154 2.750 -0.402 1.00 0.00 C ATOM 0 H THR A 19 -2.588 0.827 0.610 1.00 0.00 H new ATOM 0 HA THR A 19 -2.500 1.936 -2.118 1.00 0.00 H new ATOM 0 HB THR A 19 -1.757 2.723 0.504 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.310 4.755 -0.651 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.504 3.636 0.127 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.459 1.857 0.144 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.588 2.730 -1.402 1.00 0.00 H new ATOM 294 N ARG A 20 -0.545 -0.377 -0.912 1.00 0.00 N ATOM 295 CA ARG A 20 0.470 -1.325 -1.366 1.00 0.00 C ATOM 296 C ARG A 20 -0.033 -1.948 -2.623 1.00 0.00 C ATOM 297 O ARG A 20 0.734 -2.230 -3.543 1.00 0.00 O ATOM 298 CB ARG A 20 0.832 -2.398 -0.334 1.00 0.00 C ATOM 299 CG ARG A 20 0.149 -3.745 -0.535 1.00 0.00 C ATOM 300 CD ARG A 20 0.813 -4.824 0.302 1.00 0.00 C ATOM 301 NE ARG A 20 -0.150 -5.795 0.808 1.00 0.00 N ATOM 302 CZ ARG A 20 0.182 -6.999 1.268 1.00 0.00 C ATOM 303 NH1 ARG A 20 1.453 -7.383 1.287 1.00 0.00 N ATOM 304 NH2 ARG A 20 -0.759 -7.822 1.712 1.00 0.00 N ATOM 0 H ARG A 20 -0.939 -0.564 0.010 1.00 0.00 H new ATOM 0 HA ARG A 20 1.398 -0.777 -1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.911 -2.549 -0.353 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.580 -2.025 0.659 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.904 -3.667 -0.264 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.187 -4.022 -1.588 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.564 -5.338 -0.299 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.336 -4.362 1.139 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.137 -5.536 0.810 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.181 -6.754 0.948 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.701 -8.307 1.641 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.737 -7.532 1.701 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.505 -8.745 2.065 1.00 0.00 H new ATOM 318 N GLU A 21 -1.353 -2.082 -2.704 1.00 0.00 N ATOM 319 CA GLU A 21 -1.912 -2.583 -3.939 1.00 0.00 C ATOM 320 C GLU A 21 -1.545 -1.561 -5.022 1.00 0.00 C ATOM 321 O GLU A 21 -1.158 -1.914 -6.136 1.00 0.00 O ATOM 322 CB GLU A 21 -3.431 -2.776 -3.817 1.00 0.00 C ATOM 323 CG GLU A 21 -4.227 -2.269 -5.010 1.00 0.00 C ATOM 324 CD GLU A 21 -5.596 -2.913 -5.115 1.00 0.00 C ATOM 325 OE1 GLU A 21 -6.455 -2.624 -4.256 1.00 0.00 O ATOM 326 OE2 GLU A 21 -5.808 -3.706 -6.056 1.00 0.00 O ATOM 0 H GLU A 21 -2.021 -1.861 -1.966 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.511 -3.565 -4.191 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.640 -3.837 -3.681 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.779 -2.264 -2.920 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.343 -1.188 -4.931 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.667 -2.464 -5.925 1.00 0.00 H new ATOM 333 N SER A 22 -1.685 -0.283 -4.655 1.00 0.00 N ATOM 334 CA SER A 22 -1.384 0.822 -5.564 1.00 0.00 C ATOM 335 C SER A 22 0.118 0.909 -5.875 1.00 0.00 C ATOM 336 O SER A 22 0.537 1.600 -6.804 1.00 0.00 O ATOM 337 CB SER A 22 -1.872 2.148 -4.975 1.00 0.00 C ATOM 338 OG SER A 22 -3.222 2.396 -5.328 1.00 0.00 O ATOM 0 H SER A 22 -2.006 0.010 -3.732 1.00 0.00 H new ATOM 0 HA SER A 22 -1.910 0.628 -6.498 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.775 2.125 -3.890 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.243 2.963 -5.334 1.00 0.00 H new ATOM 0 HG SER A 22 -3.511 3.248 -4.939 1.00 0.00 H new ATOM 344 N ILE A 23 0.911 0.210 -5.076 1.00 0.00 N ATOM 345 CA ILE A 23 2.360 0.201 -5.238 1.00 0.00 C ATOM 346 C ILE A 23 2.786 -0.835 -6.245 1.00 0.00 C ATOM 347 O ILE A 23 3.685 -0.601 -7.053 1.00 0.00 O ATOM 348 CB ILE A 23 3.084 -0.076 -3.915 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.570 0.880 -2.861 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.592 0.059 -4.084 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.260 0.758 -1.523 1.00 0.00 C ATOM 0 H ILE A 23 0.573 -0.363 -4.303 1.00 0.00 H new ATOM 0 HA ILE A 23 2.635 1.195 -5.590 1.00 0.00 H new ATOM 0 HB ILE A 23 2.882 -1.100 -3.600 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.686 1.901 -3.225 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.502 0.711 -2.723 1.00 0.00 H new ATOM 0 HG21 ILE A 23 5.084 -0.142 -3.132 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.940 -0.655 -4.830 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.832 1.071 -4.410 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.832 1.478 -0.826 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.122 -0.251 -1.133 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.325 0.958 -1.643 1.00 0.00 H new ATOM 363 N LYS A 24 2.142 -1.987 -6.196 1.00 0.00 N ATOM 364 CA LYS A 24 2.480 -3.041 -7.114 1.00 0.00 C ATOM 365 C LYS A 24 2.048 -2.661 -8.526 1.00 0.00 C ATOM 366 O LYS A 24 2.694 -3.029 -9.505 1.00 0.00 O ATOM 367 CB LYS A 24 1.858 -4.368 -6.687 1.00 0.00 C ATOM 368 CG LYS A 24 2.480 -4.950 -5.426 1.00 0.00 C ATOM 369 CD LYS A 24 3.951 -5.231 -5.618 1.00 0.00 C ATOM 370 CE LYS A 24 4.248 -6.723 -5.591 1.00 0.00 C ATOM 371 NZ LYS A 24 3.985 -7.366 -6.908 1.00 0.00 N ATOM 0 H LYS A 24 1.394 -2.208 -5.538 1.00 0.00 H new ATOM 0 HA LYS A 24 3.562 -3.173 -7.105 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.790 -4.224 -6.523 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.962 -5.087 -7.499 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.346 -4.254 -4.598 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.964 -5.871 -5.155 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.280 -4.812 -6.569 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.522 -4.732 -4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.290 -6.881 -5.312 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.637 -7.201 -4.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.200 -8.382 -6.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.985 -7.238 -7.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.586 -6.928 -7.635 1.00 0.00 H new ATOM 385 N ARG A 25 0.963 -1.894 -8.619 1.00 0.00 N ATOM 386 CA ARG A 25 0.466 -1.429 -9.908 1.00 0.00 C ATOM 387 C ARG A 25 1.363 -0.296 -10.398 1.00 0.00 C ATOM 388 O ARG A 25 1.800 -0.274 -11.548 1.00 0.00 O ATOM 389 CB ARG A 25 -0.990 -0.962 -9.784 1.00 0.00 C ATOM 390 CG ARG A 25 -1.154 0.388 -9.106 1.00 0.00 C ATOM 391 CD ARG A 25 -2.619 0.728 -8.885 1.00 0.00 C ATOM 392 NE ARG A 25 -3.368 0.768 -10.139 1.00 0.00 N ATOM 393 CZ ARG A 25 -4.543 1.377 -10.282 1.00 0.00 C ATOM 394 NH1 ARG A 25 -5.109 1.995 -9.252 1.00 0.00 N ATOM 395 NH2 ARG A 25 -5.157 1.366 -11.458 1.00 0.00 N ATOM 0 H ARG A 25 0.414 -1.583 -7.818 1.00 0.00 H new ATOM 0 HA ARG A 25 0.489 -2.245 -10.630 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.430 -0.912 -10.780 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.553 -1.708 -9.224 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.633 0.381 -8.149 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.688 1.162 -9.717 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.066 -0.011 -8.219 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.695 1.694 -8.386 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.967 0.302 -10.953 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.643 2.005 -8.345 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.009 2.460 -9.368 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.729 0.891 -12.253 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.057 1.833 -11.568 1.00 0.00 H new ATOM 409 N GLU A 26 1.653 0.623 -9.482 1.00 0.00 N ATOM 410 CA GLU A 26 2.526 1.751 -9.763 1.00 0.00 C ATOM 411 C GLU A 26 3.936 1.236 -10.022 1.00 0.00 C ATOM 412 O GLU A 26 4.798 1.954 -10.527 1.00 0.00 O ATOM 413 CB GLU A 26 2.529 2.737 -8.593 1.00 0.00 C ATOM 414 CG GLU A 26 1.335 3.678 -8.588 1.00 0.00 C ATOM 415 CD GLU A 26 1.579 4.933 -9.401 1.00 0.00 C ATOM 416 OE1 GLU A 26 1.857 4.812 -10.613 1.00 0.00 O ATOM 417 OE2 GLU A 26 1.493 6.039 -8.826 1.00 0.00 O ATOM 0 H GLU A 26 1.290 0.605 -8.529 1.00 0.00 H new ATOM 0 HA GLU A 26 2.160 2.277 -10.645 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.544 2.178 -7.657 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.445 3.326 -8.627 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.464 3.156 -8.985 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.100 3.955 -7.560 1.00 0.00 H new ATOM 424 N ASN A 27 4.144 -0.038 -9.688 1.00 0.00 N ATOM 425 CA ASN A 27 5.415 -0.696 -9.891 1.00 0.00 C ATOM 426 C ASN A 27 5.177 -2.187 -10.116 1.00 0.00 C ATOM 427 O ASN A 27 5.428 -3.007 -9.232 1.00 0.00 O ATOM 428 CB ASN A 27 6.339 -0.470 -8.694 1.00 0.00 C ATOM 429 CG ASN A 27 6.370 0.980 -8.253 1.00 0.00 C ATOM 430 OD1 ASN A 27 5.322 1.411 -7.561 1.00 0.00 O flip ATOM 431 ND2 ASN A 27 7.326 1.705 -8.531 1.00 0.00 N flip ATOM 0 H ASN A 27 3.430 -0.634 -9.270 1.00 0.00 H new ATOM 0 HA ASN A 27 5.903 -0.273 -10.769 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.010 -1.093 -7.862 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.348 -0.790 -8.952 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.111 1.332 -9.065 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.333 2.679 -8.227 1.00 0.00 H new ATOM 438 N PRO A 28 4.658 -2.552 -11.304 1.00 0.00 N ATOM 439 CA PRO A 28 4.344 -3.947 -11.655 1.00 0.00 C ATOM 440 C PRO A 28 5.577 -4.837 -11.787 1.00 0.00 C ATOM 441 O PRO A 28 5.656 -5.666 -12.694 1.00 0.00 O ATOM 442 CB PRO A 28 3.630 -3.834 -13.011 1.00 0.00 C ATOM 443 CG PRO A 28 3.257 -2.396 -13.143 1.00 0.00 C ATOM 444 CD PRO A 28 4.307 -1.631 -12.394 1.00 0.00 C ATOM 0 HA PRO A 28 3.748 -4.416 -10.872 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.283 -4.147 -13.826 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.748 -4.474 -13.045 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.226 -2.095 -14.190 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.267 -2.209 -12.728 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.167 -1.401 -13.023 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.925 -0.682 -12.016 1.00 0.00 H new ATOM 452 N GLY A 29 6.532 -4.672 -10.881 1.00 0.00 N ATOM 453 CA GLY A 29 7.733 -5.477 -10.922 1.00 0.00 C ATOM 454 C GLY A 29 8.501 -5.444 -9.616 1.00 0.00 C ATOM 455 O GLY A 29 9.675 -5.813 -9.575 1.00 0.00 O ATOM 0 H GLY A 29 6.495 -3.995 -10.119 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.467 -6.508 -11.157 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.377 -5.122 -11.727 1.00 0.00 H new ATOM 459 N ILE A 30 7.850 -4.998 -8.540 1.00 0.00 N ATOM 460 CA ILE A 30 8.504 -4.926 -7.255 1.00 0.00 C ATOM 461 C ILE A 30 8.323 -6.217 -6.478 1.00 0.00 C ATOM 462 O ILE A 30 8.298 -7.304 -7.055 1.00 0.00 O ATOM 463 CB ILE A 30 8.018 -3.714 -6.427 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.625 -3.941 -5.820 1.00 0.00 C ATOM 465 CG2 ILE A 30 8.013 -2.485 -7.301 1.00 0.00 C ATOM 466 CD1 ILE A 30 6.015 -2.691 -5.216 1.00 0.00 C ATOM 0 H ILE A 30 6.879 -4.686 -8.543 1.00 0.00 H new ATOM 0 HA ILE A 30 9.568 -4.786 -7.444 1.00 0.00 H new ATOM 0 HB ILE A 30 8.707 -3.579 -5.594 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.959 -4.323 -6.593 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.694 -4.710 -5.050 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.671 -1.628 -6.721 1.00 0.00 H new ATOM 0 HG22 ILE A 30 9.022 -2.296 -7.668 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.343 -2.642 -8.146 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.033 -2.927 -4.807 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.660 -2.320 -4.420 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.913 -1.927 -5.987 1.00 0.00 H new ATOM 478 N LYS A 31 8.235 -6.097 -5.171 1.00 0.00 N ATOM 479 CA LYS A 31 8.103 -7.224 -4.312 1.00 0.00 C ATOM 480 C LYS A 31 7.621 -6.769 -2.956 1.00 0.00 C ATOM 481 O LYS A 31 7.832 -5.629 -2.554 1.00 0.00 O ATOM 482 CB LYS A 31 9.452 -7.918 -4.214 1.00 0.00 C ATOM 483 CG LYS A 31 10.504 -7.103 -3.484 1.00 0.00 C ATOM 484 CD LYS A 31 11.801 -7.879 -3.330 1.00 0.00 C ATOM 485 CE LYS A 31 12.963 -6.955 -3.003 1.00 0.00 C ATOM 486 NZ LYS A 31 14.059 -7.671 -2.294 1.00 0.00 N ATOM 0 H LYS A 31 8.255 -5.201 -4.683 1.00 0.00 H new ATOM 0 HA LYS A 31 7.372 -7.928 -4.709 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.324 -8.872 -3.702 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.810 -8.141 -5.219 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.694 -6.179 -4.030 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.129 -6.820 -2.500 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.691 -8.622 -2.540 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.014 -8.422 -4.251 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.350 -6.519 -3.924 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.608 -6.131 -2.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.786 -6.988 -1.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.674 -8.151 -1.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.483 -8.375 -2.932 1.00 0.00 H new ATOM 500 N VAL A 32 6.991 -7.686 -2.268 1.00 0.00 N ATOM 501 CA VAL A 32 6.460 -7.472 -0.936 1.00 0.00 C ATOM 502 C VAL A 32 7.334 -6.544 -0.090 1.00 0.00 C ATOM 503 O VAL A 32 6.840 -5.808 0.764 1.00 0.00 O ATOM 504 CB VAL A 32 6.342 -8.839 -0.235 1.00 0.00 C ATOM 505 CG1 VAL A 32 6.793 -9.963 -1.159 1.00 0.00 C ATOM 506 CG2 VAL A 32 7.144 -8.877 1.051 1.00 0.00 C ATOM 0 H VAL A 32 6.826 -8.628 -2.623 1.00 0.00 H new ATOM 0 HA VAL A 32 5.488 -6.989 -1.037 1.00 0.00 H new ATOM 0 HB VAL A 32 5.291 -8.984 0.014 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.701 -10.918 -0.642 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.169 -9.972 -2.052 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.833 -9.804 -1.445 1.00 0.00 H new ATOM 0 HG21 VAL A 32 7.037 -9.856 1.518 1.00 0.00 H new ATOM 0 HG22 VAL A 32 8.195 -8.693 0.830 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.777 -8.109 1.731 1.00 0.00 H new ATOM 516 N THR A 33 8.633 -6.625 -0.314 1.00 0.00 N ATOM 517 CA THR A 33 9.599 -5.833 0.451 1.00 0.00 C ATOM 518 C THR A 33 9.774 -4.421 -0.103 1.00 0.00 C ATOM 519 O THR A 33 10.072 -3.488 0.646 1.00 0.00 O ATOM 520 CB THR A 33 10.953 -6.545 0.507 1.00 0.00 C ATOM 521 OG1 THR A 33 11.319 -7.041 -0.767 1.00 0.00 O ATOM 522 CG2 THR A 33 10.973 -7.707 1.477 1.00 0.00 C ATOM 0 H THR A 33 9.051 -7.231 -1.020 1.00 0.00 H new ATOM 0 HA THR A 33 9.196 -5.737 1.459 1.00 0.00 H new ATOM 0 HB THR A 33 11.661 -5.790 0.849 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.883 -7.835 -0.659 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.960 -8.170 1.470 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.748 -7.347 2.481 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.226 -8.442 1.179 1.00 0.00 H new ATOM 530 N GLU A 34 9.546 -4.244 -1.398 1.00 0.00 N ATOM 531 CA GLU A 34 9.651 -2.923 -2.008 1.00 0.00 C ATOM 532 C GLU A 34 8.332 -2.178 -1.831 1.00 0.00 C ATOM 533 O GLU A 34 8.266 -0.956 -1.954 1.00 0.00 O ATOM 534 CB GLU A 34 10.000 -3.054 -3.495 1.00 0.00 C ATOM 535 CG GLU A 34 9.678 -1.815 -4.317 1.00 0.00 C ATOM 536 CD GLU A 34 10.684 -1.571 -5.425 1.00 0.00 C ATOM 537 OE1 GLU A 34 10.824 -2.447 -6.303 1.00 0.00 O ATOM 538 OE2 GLU A 34 11.332 -0.503 -5.413 1.00 0.00 O ATOM 0 H GLU A 34 9.289 -4.991 -2.043 1.00 0.00 H new ATOM 0 HA GLU A 34 10.446 -2.360 -1.519 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.063 -3.275 -3.590 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.460 -3.904 -3.911 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.684 -1.920 -4.751 1.00 0.00 H new ATOM 0 HG3 GLU A 34 9.649 -0.946 -3.660 1.00 0.00 H new ATOM 545 N ILE A 35 7.291 -2.940 -1.526 1.00 0.00 N ATOM 546 CA ILE A 35 5.973 -2.381 -1.313 1.00 0.00 C ATOM 547 C ILE A 35 5.913 -1.736 0.054 1.00 0.00 C ATOM 548 O ILE A 35 5.513 -0.580 0.203 1.00 0.00 O ATOM 549 CB ILE A 35 4.857 -3.441 -1.401 1.00 0.00 C ATOM 550 CG1 ILE A 35 5.283 -4.640 -2.253 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.607 -2.806 -1.964 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.153 -5.605 -2.552 1.00 0.00 C ATOM 0 H ILE A 35 7.340 -3.953 -1.421 1.00 0.00 H new ATOM 0 HA ILE A 35 5.807 -1.649 -2.104 1.00 0.00 H new ATOM 0 HB ILE A 35 4.656 -3.815 -0.397 1.00 0.00 H new ATOM 0 HG12 ILE A 35 5.698 -4.277 -3.193 1.00 0.00 H new ATOM 0 HG13 ILE A 35 6.080 -5.176 -1.738 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.816 -3.553 -2.027 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.287 -1.993 -1.312 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.815 -2.413 -2.959 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.529 -6.429 -3.159 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.752 -5.997 -1.617 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.364 -5.085 -3.095 1.00 0.00 H new ATOM 564 N ALA A 36 6.324 -2.503 1.051 1.00 0.00 N ATOM 565 CA ALA A 36 6.324 -2.030 2.416 1.00 0.00 C ATOM 566 C ALA A 36 7.411 -0.991 2.644 1.00 0.00 C ATOM 567 O ALA A 36 7.336 -0.208 3.591 1.00 0.00 O ATOM 568 CB ALA A 36 6.496 -3.195 3.377 1.00 0.00 C ATOM 0 H ALA A 36 6.662 -3.458 0.935 1.00 0.00 H new ATOM 0 HA ALA A 36 5.362 -1.553 2.605 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.494 -2.824 4.402 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.675 -3.900 3.245 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.442 -3.697 3.174 1.00 0.00 H new ATOM 574 N LYS A 37 8.433 -0.986 1.790 1.00 0.00 N ATOM 575 CA LYS A 37 9.530 -0.034 1.940 1.00 0.00 C ATOM 576 C LYS A 37 9.300 1.226 1.115 1.00 0.00 C ATOM 577 O LYS A 37 9.360 2.348 1.637 1.00 0.00 O ATOM 578 CB LYS A 37 10.857 -0.681 1.537 1.00 0.00 C ATOM 579 CG LYS A 37 11.574 -1.371 2.686 1.00 0.00 C ATOM 580 CD LYS A 37 10.842 -2.628 3.128 1.00 0.00 C ATOM 581 CE LYS A 37 11.031 -2.890 4.612 1.00 0.00 C ATOM 582 NZ LYS A 37 10.156 -3.992 5.099 1.00 0.00 N ATOM 0 H LYS A 37 8.524 -1.622 0.997 1.00 0.00 H new ATOM 0 HA LYS A 37 9.571 0.253 2.991 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.671 -1.409 0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.512 0.084 1.119 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.588 -1.628 2.381 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.659 -0.684 3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.779 -2.528 2.908 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.207 -3.482 2.557 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.074 -3.142 4.806 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.814 -1.980 5.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.316 -4.139 6.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.160 -3.741 4.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.380 -4.867 4.584 1.00 0.00 H new ATOM 596 N LYS A 38 9.025 1.046 -0.176 1.00 0.00 N ATOM 597 CA LYS A 38 8.786 2.177 -1.057 1.00 0.00 C ATOM 598 C LYS A 38 7.474 2.870 -0.712 1.00 0.00 C ATOM 599 O LYS A 38 7.203 3.975 -1.182 1.00 0.00 O ATOM 600 CB LYS A 38 8.790 1.722 -2.520 1.00 0.00 C ATOM 601 CG LYS A 38 7.414 1.374 -3.073 1.00 0.00 C ATOM 602 CD LYS A 38 6.701 2.607 -3.606 1.00 0.00 C ATOM 603 CE LYS A 38 6.528 2.545 -5.114 1.00 0.00 C ATOM 604 NZ LYS A 38 7.537 3.377 -5.824 1.00 0.00 N ATOM 0 H LYS A 38 8.964 0.134 -0.628 1.00 0.00 H new ATOM 0 HA LYS A 38 9.592 2.897 -0.915 1.00 0.00 H new ATOM 0 HB2 LYS A 38 9.226 2.512 -3.132 1.00 0.00 H new ATOM 0 HB3 LYS A 38 9.438 0.851 -2.615 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.516 0.638 -3.871 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.811 0.914 -2.290 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.724 2.697 -3.131 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.268 3.499 -3.341 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.612 1.510 -5.447 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.527 2.885 -5.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.053 4.038 -6.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.095 3.914 -5.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.169 2.761 -6.375 1.00 0.00 H new ATOM 618 N GLY A 39 6.674 2.225 0.129 1.00 0.00 N ATOM 619 CA GLY A 39 5.430 2.813 0.532 1.00 0.00 C ATOM 620 C GLY A 39 5.608 3.667 1.769 1.00 0.00 C ATOM 621 O GLY A 39 5.067 4.763 1.866 1.00 0.00 O ATOM 0 H GLY A 39 6.872 1.309 0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.032 3.422 -0.280 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.700 2.028 0.730 1.00 0.00 H new ATOM 625 N GLY A 40 6.372 3.159 2.719 1.00 0.00 N ATOM 626 CA GLY A 40 6.616 3.888 3.949 1.00 0.00 C ATOM 627 C GLY A 40 7.170 5.267 3.687 1.00 0.00 C ATOM 628 O GLY A 40 6.767 6.239 4.321 1.00 0.00 O ATOM 0 H GLY A 40 6.831 2.250 2.663 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.686 3.971 4.512 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.315 3.328 4.570 1.00 0.00 H new ATOM 632 N GLU A 41 8.095 5.354 2.740 1.00 0.00 N ATOM 633 CA GLU A 41 8.700 6.633 2.385 1.00 0.00 C ATOM 634 C GLU A 41 7.630 7.643 1.984 1.00 0.00 C ATOM 635 O GLU A 41 7.635 8.789 2.433 1.00 0.00 O ATOM 636 CB GLU A 41 9.675 6.438 1.226 1.00 0.00 C ATOM 637 CG GLU A 41 9.034 5.775 0.016 1.00 0.00 C ATOM 638 CD GLU A 41 10.044 5.409 -1.054 1.00 0.00 C ATOM 639 OE1 GLU A 41 11.095 4.832 -0.706 1.00 0.00 O ATOM 640 OE2 GLU A 41 9.783 5.701 -2.240 1.00 0.00 O ATOM 0 H GLU A 41 8.442 4.558 2.205 1.00 0.00 H new ATOM 0 HA GLU A 41 9.234 7.015 3.255 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.079 7.407 0.931 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.515 5.831 1.563 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.508 4.876 0.336 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.288 6.447 -0.409 1.00 0.00 H new ATOM 647 N MET A 42 6.716 7.196 1.136 1.00 0.00 N ATOM 648 CA MET A 42 5.623 8.029 0.654 1.00 0.00 C ATOM 649 C MET A 42 4.544 8.164 1.715 1.00 0.00 C ATOM 650 O MET A 42 3.890 9.200 1.833 1.00 0.00 O ATOM 651 CB MET A 42 5.026 7.406 -0.598 1.00 0.00 C ATOM 652 CG MET A 42 4.627 5.958 -0.397 1.00 0.00 C ATOM 653 SD MET A 42 3.949 5.216 -1.890 1.00 0.00 S ATOM 654 CE MET A 42 2.293 4.849 -1.336 1.00 0.00 C ATOM 0 H MET A 42 6.710 6.247 0.763 1.00 0.00 H new ATOM 0 HA MET A 42 6.014 9.020 0.425 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.152 7.981 -0.903 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.749 7.470 -1.411 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.497 5.386 -0.074 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.889 5.895 0.403 1.00 0.00 H new ATOM 0 HE1 MET A 42 1.607 4.897 -2.182 1.00 0.00 H new ATOM 0 HE2 MET A 42 2.267 3.848 -0.904 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.992 5.577 -0.583 1.00 0.00 H new ATOM 664 N TRP A 43 4.369 7.099 2.485 1.00 0.00 N ATOM 665 CA TRP A 43 3.387 7.057 3.540 1.00 0.00 C ATOM 666 C TRP A 43 3.671 8.109 4.613 1.00 0.00 C ATOM 667 O TRP A 43 2.804 8.922 4.936 1.00 0.00 O ATOM 668 CB TRP A 43 3.395 5.640 4.093 1.00 0.00 C ATOM 669 CG TRP A 43 3.123 5.497 5.535 1.00 0.00 C ATOM 670 CD1 TRP A 43 4.034 5.368 6.522 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.845 5.414 6.132 1.00 0.00 C ATOM 672 NE1 TRP A 43 3.389 5.208 7.732 1.00 0.00 N ATOM 673 CE2 TRP A 43 2.031 5.232 7.508 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.560 5.482 5.617 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.956 5.108 8.384 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.508 5.362 6.475 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.308 5.175 7.848 1.00 0.00 C ATOM 0 H TRP A 43 4.911 6.240 2.389 1.00 0.00 H new ATOM 0 HA TRP A 43 2.395 7.301 3.160 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.655 5.056 3.546 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.369 5.197 3.884 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.105 5.387 6.386 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.842 5.092 8.638 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.400 5.627 4.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 1.109 4.965 9.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.514 5.413 6.085 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.164 5.081 8.499 1.00 0.00 H new ATOM 688 N LYS A 44 4.878 8.089 5.171 1.00 0.00 N ATOM 689 CA LYS A 44 5.257 9.039 6.215 1.00 0.00 C ATOM 690 C LYS A 44 4.876 10.477 5.851 1.00 0.00 C ATOM 691 O LYS A 44 4.669 11.310 6.733 1.00 0.00 O ATOM 692 CB LYS A 44 6.762 8.951 6.482 1.00 0.00 C ATOM 693 CG LYS A 44 7.106 8.346 7.833 1.00 0.00 C ATOM 694 CD LYS A 44 8.506 8.734 8.278 1.00 0.00 C ATOM 695 CE LYS A 44 9.101 7.695 9.214 1.00 0.00 C ATOM 696 NZ LYS A 44 8.449 7.715 10.553 1.00 0.00 N ATOM 0 H LYS A 44 5.611 7.426 4.919 1.00 0.00 H new ATOM 0 HA LYS A 44 4.706 8.771 7.117 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.227 8.355 5.697 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.192 9.951 6.421 1.00 0.00 H new ATOM 0 HG2 LYS A 44 6.382 8.679 8.577 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.029 7.260 7.777 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.148 8.848 7.405 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.475 9.701 8.779 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.993 6.704 8.772 1.00 0.00 H new ATOM 0 HE3 LYS A 44 10.169 7.878 9.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.883 6.992 11.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.574 8.652 10.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.434 7.515 10.448 1.00 0.00 H new ATOM 710 N GLU A 45 4.797 10.768 4.555 1.00 0.00 N ATOM 711 CA GLU A 45 4.454 12.115 4.099 1.00 0.00 C ATOM 712 C GLU A 45 3.111 12.140 3.371 1.00 0.00 C ATOM 713 O GLU A 45 2.967 12.799 2.341 1.00 0.00 O ATOM 714 CB GLU A 45 5.553 12.656 3.183 1.00 0.00 C ATOM 715 CG GLU A 45 6.834 13.018 3.917 1.00 0.00 C ATOM 716 CD GLU A 45 6.604 14.018 5.033 1.00 0.00 C ATOM 717 OE1 GLU A 45 6.220 13.593 6.142 1.00 0.00 O ATOM 718 OE2 GLU A 45 6.809 15.227 4.796 1.00 0.00 O ATOM 0 H GLU A 45 4.964 10.096 3.806 1.00 0.00 H new ATOM 0 HA GLU A 45 4.369 12.751 4.980 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.779 11.910 2.421 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.180 13.539 2.664 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.279 12.113 4.331 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.551 13.430 3.207 1.00 0.00 H new ATOM 725 N LEU A 46 2.132 11.418 3.906 1.00 0.00 N ATOM 726 CA LEU A 46 0.811 11.375 3.285 1.00 0.00 C ATOM 727 C LEU A 46 -0.277 11.816 4.272 1.00 0.00 C ATOM 728 O LEU A 46 -0.202 11.521 5.465 1.00 0.00 O ATOM 729 CB LEU A 46 0.568 9.975 2.689 1.00 0.00 C ATOM 730 CG LEU A 46 -0.606 9.176 3.246 1.00 0.00 C ATOM 731 CD1 LEU A 46 -1.006 8.078 2.281 1.00 0.00 C ATOM 732 CD2 LEU A 46 -0.255 8.579 4.590 1.00 0.00 C ATOM 0 H LEU A 46 2.224 10.862 4.756 1.00 0.00 H new ATOM 0 HA LEU A 46 0.766 12.089 2.462 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.422 10.086 1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.474 9.386 2.829 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.448 9.856 3.375 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.845 7.518 2.694 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.299 8.520 1.328 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.162 7.405 2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.106 8.013 4.970 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.603 7.915 4.480 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.009 9.378 5.290 1.00 0.00 H new ATOM 744 N LYS A 47 -1.279 12.546 3.766 1.00 0.00 N ATOM 745 CA LYS A 47 -2.374 13.053 4.603 1.00 0.00 C ATOM 746 C LYS A 47 -3.538 12.074 4.661 1.00 0.00 C ATOM 747 O LYS A 47 -4.655 12.436 5.028 1.00 0.00 O ATOM 748 CB LYS A 47 -2.857 14.408 4.082 1.00 0.00 C ATOM 749 CG LYS A 47 -3.144 14.419 2.590 1.00 0.00 C ATOM 750 CD LYS A 47 -4.262 15.389 2.245 1.00 0.00 C ATOM 751 CE LYS A 47 -5.152 14.844 1.139 1.00 0.00 C ATOM 752 NZ LYS A 47 -4.393 14.612 -0.120 1.00 0.00 N ATOM 0 H LYS A 47 -1.354 12.799 2.781 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.986 13.172 5.615 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.761 14.693 4.620 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.103 15.163 4.304 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.240 14.695 2.047 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.418 13.416 2.264 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.862 15.584 3.133 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.835 16.342 1.933 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.607 13.909 1.466 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.965 15.545 0.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.044 14.289 -0.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.938 15.498 -0.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.666 13.887 0.042 1.00 0.00 H new ATOM 766 N ASP A 48 -3.251 10.830 4.337 1.00 0.00 N ATOM 767 CA ASP A 48 -4.237 9.770 4.385 1.00 0.00 C ATOM 768 C ASP A 48 -3.943 8.881 5.587 1.00 0.00 C ATOM 769 O ASP A 48 -4.791 8.109 6.023 1.00 0.00 O ATOM 770 CB ASP A 48 -4.209 8.950 3.093 1.00 0.00 C ATOM 771 CG ASP A 48 -5.583 8.437 2.708 1.00 0.00 C ATOM 772 OD1 ASP A 48 -6.401 8.186 3.619 1.00 0.00 O ATOM 773 OD2 ASP A 48 -5.841 8.286 1.495 1.00 0.00 O ATOM 0 H ASP A 48 -2.326 10.525 4.033 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.233 10.202 4.484 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.813 9.564 2.284 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.530 8.106 3.215 1.00 0.00 H new ATOM 778 N LYS A 49 -2.729 9.025 6.128 1.00 0.00 N ATOM 779 CA LYS A 49 -2.299 8.269 7.294 1.00 0.00 C ATOM 780 C LYS A 49 -2.983 8.808 8.537 1.00 0.00 C ATOM 781 O LYS A 49 -3.180 8.086 9.513 1.00 0.00 O ATOM 782 CB LYS A 49 -0.780 8.362 7.447 1.00 0.00 C ATOM 783 CG LYS A 49 -0.265 7.951 8.811 1.00 0.00 C ATOM 784 CD LYS A 49 0.269 9.143 9.583 1.00 0.00 C ATOM 785 CE LYS A 49 1.473 9.750 8.878 1.00 0.00 C ATOM 786 NZ LYS A 49 2.199 10.716 9.748 1.00 0.00 N ATOM 0 H LYS A 49 -2.024 9.668 5.767 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.575 7.223 7.163 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.311 7.733 6.690 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.468 9.387 7.248 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.068 7.479 9.377 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.524 7.208 8.695 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.514 9.894 9.687 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.550 8.833 10.590 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.153 8.955 8.572 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.145 10.255 7.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.012 11.106 9.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.558 11.489 10.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.535 10.229 10.603 1.00 0.00 H new ATOM 800 N SER A 50 -3.390 10.071 8.478 1.00 0.00 N ATOM 801 CA SER A 50 -4.101 10.678 9.582 1.00 0.00 C ATOM 802 C SER A 50 -5.524 10.151 9.568 1.00 0.00 C ATOM 803 O SER A 50 -6.171 10.020 10.607 1.00 0.00 O ATOM 804 CB SER A 50 -4.092 12.204 9.461 1.00 0.00 C ATOM 805 OG SER A 50 -2.787 12.688 9.198 1.00 0.00 O ATOM 0 H SER A 50 -3.238 10.687 7.679 1.00 0.00 H new ATOM 0 HA SER A 50 -3.614 10.424 10.523 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.765 12.512 8.661 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.468 12.647 10.383 1.00 0.00 H new ATOM 0 HG SER A 50 -2.809 13.665 9.124 1.00 0.00 H new ATOM 811 N LYS A 51 -5.990 9.830 8.363 1.00 0.00 N ATOM 812 CA LYS A 51 -7.329 9.288 8.175 1.00 0.00 C ATOM 813 C LYS A 51 -7.300 7.760 8.208 1.00 0.00 C ATOM 814 O LYS A 51 -8.316 7.119 8.477 1.00 0.00 O ATOM 815 CB LYS A 51 -7.916 9.772 6.847 1.00 0.00 C ATOM 816 CG LYS A 51 -9.343 9.306 6.609 1.00 0.00 C ATOM 817 CD LYS A 51 -9.384 8.049 5.755 1.00 0.00 C ATOM 818 CE LYS A 51 -9.574 8.381 4.284 1.00 0.00 C ATOM 819 NZ LYS A 51 -10.734 9.290 4.064 1.00 0.00 N ATOM 0 H LYS A 51 -5.456 9.937 7.501 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.960 9.642 8.990 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.889 10.861 6.823 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.286 9.419 6.030 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.828 9.113 7.566 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.909 10.099 6.119 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.458 7.489 5.886 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.197 7.405 6.092 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.668 8.848 3.898 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.723 7.460 3.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.158 9.093 3.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.443 9.134 4.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.411 10.278 4.095 1.00 0.00 H new ATOM 833 N TRP A 52 -6.131 7.180 7.935 1.00 0.00 N ATOM 834 CA TRP A 52 -5.976 5.729 7.936 1.00 0.00 C ATOM 835 C TRP A 52 -5.531 5.228 9.304 1.00 0.00 C ATOM 836 O TRP A 52 -6.011 4.199 9.780 1.00 0.00 O ATOM 837 CB TRP A 52 -4.973 5.282 6.869 1.00 0.00 C ATOM 838 CG TRP A 52 -5.615 4.563 5.722 1.00 0.00 C ATOM 839 CD1 TRP A 52 -6.529 3.551 5.799 1.00 0.00 C ATOM 840 CD2 TRP A 52 -5.396 4.800 4.326 1.00 0.00 C ATOM 841 NE1 TRP A 52 -6.891 3.146 4.538 1.00 0.00 N ATOM 842 CE2 TRP A 52 -6.210 3.896 3.617 1.00 0.00 C ATOM 843 CE3 TRP A 52 -4.592 5.688 3.607 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -6.242 3.857 2.225 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -4.624 5.648 2.227 1.00 0.00 C ATOM 846 CH2 TRP A 52 -5.444 4.738 1.547 1.00 0.00 C ATOM 0 H TRP A 52 -5.279 7.694 7.711 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.949 5.297 7.704 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.441 6.155 6.491 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.230 4.630 7.328 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -6.911 3.131 6.718 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -7.559 2.406 4.322 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -3.956 6.394 4.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -6.874 3.156 1.700 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.006 6.330 1.662 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.446 4.732 0.467 1.00 0.00 H new ATOM 857 N GLU A 53 -4.621 5.962 9.943 1.00 0.00 N ATOM 858 CA GLU A 53 -4.133 5.577 11.265 1.00 0.00 C ATOM 859 C GLU A 53 -5.296 5.222 12.158 1.00 0.00 C ATOM 860 O GLU A 53 -5.205 4.321 12.990 1.00 0.00 O ATOM 861 CB GLU A 53 -3.348 6.707 11.924 1.00 0.00 C ATOM 862 CG GLU A 53 -1.874 6.689 11.604 1.00 0.00 C ATOM 863 CD GLU A 53 -1.017 6.304 12.795 1.00 0.00 C ATOM 864 OE1 GLU A 53 -1.496 5.521 13.644 1.00 0.00 O ATOM 865 OE2 GLU A 53 0.133 6.785 12.880 1.00 0.00 O ATOM 0 H GLU A 53 -4.211 6.818 9.571 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.474 4.719 11.132 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.768 7.662 11.607 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.477 6.645 13.005 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.692 5.987 10.790 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.572 7.674 11.249 1.00 0.00 H new ATOM 872 N ASP A 54 -6.392 5.944 11.984 1.00 0.00 N ATOM 873 CA ASP A 54 -7.566 5.700 12.785 1.00 0.00 C ATOM 874 C ASP A 54 -8.044 4.292 12.583 1.00 0.00 C ATOM 875 O ASP A 54 -8.451 3.633 13.530 1.00 0.00 O ATOM 876 CB ASP A 54 -8.673 6.711 12.483 1.00 0.00 C ATOM 877 CG ASP A 54 -9.430 7.128 13.730 1.00 0.00 C ATOM 878 OD1 ASP A 54 -8.797 7.694 14.647 1.00 0.00 O ATOM 879 OD2 ASP A 54 -10.654 6.889 13.790 1.00 0.00 O ATOM 0 H ASP A 54 -6.487 6.695 11.300 1.00 0.00 H new ATOM 0 HA ASP A 54 -7.296 5.828 13.833 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -8.238 7.593 12.013 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -9.370 6.279 11.765 1.00 0.00 H new ATOM 884 N ALA A 55 -7.936 3.802 11.364 1.00 0.00 N ATOM 885 CA ALA A 55 -8.305 2.434 11.109 1.00 0.00 C ATOM 886 C ALA A 55 -7.514 1.564 12.075 1.00 0.00 C ATOM 887 O ALA A 55 -8.049 0.654 12.709 1.00 0.00 O ATOM 888 CB ALA A 55 -8.012 2.060 9.663 1.00 0.00 C ATOM 0 H ALA A 55 -7.602 4.322 10.553 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.374 2.287 11.261 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -8.298 1.022 9.490 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.581 2.709 8.997 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -6.947 2.181 9.465 1.00 0.00 H new ATOM 894 N ALA A 56 -6.210 1.834 12.134 1.00 0.00 N ATOM 895 CA ALA A 56 -5.277 1.074 12.965 1.00 0.00 C ATOM 896 C ALA A 56 -5.569 1.190 14.458 1.00 0.00 C ATOM 897 O ALA A 56 -5.806 0.186 15.130 1.00 0.00 O ATOM 898 CB ALA A 56 -3.858 1.543 12.693 1.00 0.00 C ATOM 0 H ALA A 56 -5.770 2.588 11.606 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.399 0.025 12.697 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.163 0.977 13.312 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.618 1.386 11.641 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.774 2.604 12.930 1.00 0.00 H new ATOM 904 N ALA A 57 -5.550 2.418 14.981 1.00 0.00 N ATOM 905 CA ALA A 57 -5.814 2.640 16.406 1.00 0.00 C ATOM 906 C ALA A 57 -7.236 2.220 16.787 1.00 0.00 C ATOM 907 O ALA A 57 -7.547 2.029 17.958 1.00 0.00 O ATOM 908 CB ALA A 57 -5.584 4.101 16.761 1.00 0.00 C ATOM 0 H ALA A 57 -5.357 3.265 14.447 1.00 0.00 H new ATOM 0 HA ALA A 57 -5.121 2.020 16.974 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.783 4.253 17.822 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -4.550 4.370 16.544 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -6.253 4.728 16.172 1.00 0.00 H new ATOM 914 N LYS A 58 -8.089 2.098 15.781 1.00 0.00 N ATOM 915 CA LYS A 58 -9.482 1.718 16.002 1.00 0.00 C ATOM 916 C LYS A 58 -9.671 0.204 15.955 1.00 0.00 C ATOM 917 O LYS A 58 -10.488 -0.347 16.692 1.00 0.00 O ATOM 918 CB LYS A 58 -10.407 2.406 14.992 1.00 0.00 C ATOM 919 CG LYS A 58 -10.580 1.655 13.682 1.00 0.00 C ATOM 920 CD LYS A 58 -11.887 2.021 13.002 1.00 0.00 C ATOM 921 CE LYS A 58 -13.085 1.489 13.772 1.00 0.00 C ATOM 922 NZ LYS A 58 -13.713 2.540 14.620 1.00 0.00 N ATOM 0 H LYS A 58 -7.844 2.256 14.803 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.751 2.055 17.003 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -11.387 2.542 15.450 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -10.014 3.400 14.777 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.746 1.882 13.018 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.554 0.582 13.870 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.962 3.105 12.915 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -11.896 1.618 11.989 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -13.823 1.100 13.071 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -12.771 0.655 14.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -13.790 2.196 15.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -13.126 3.399 14.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -14.661 2.760 14.254 1.00 0.00 H new ATOM 936 N ASP A 59 -8.929 -0.465 15.079 1.00 0.00 N ATOM 937 CA ASP A 59 -9.049 -1.909 14.939 1.00 0.00 C ATOM 938 C ASP A 59 -8.220 -2.638 15.985 1.00 0.00 C ATOM 939 O ASP A 59 -8.641 -3.671 16.489 1.00 0.00 O ATOM 940 CB ASP A 59 -8.638 -2.341 13.529 1.00 0.00 C ATOM 941 CG ASP A 59 -8.882 -3.817 13.275 1.00 0.00 C ATOM 942 OD1 ASP A 59 -8.651 -4.627 14.197 1.00 0.00 O ATOM 943 OD2 ASP A 59 -9.303 -4.163 12.152 1.00 0.00 O ATOM 0 H ASP A 59 -8.243 -0.033 14.460 1.00 0.00 H new ATOM 0 HA ASP A 59 -10.093 -2.178 15.099 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -9.193 -1.754 12.797 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -7.581 -2.120 13.379 1.00 0.00 H new ATOM 948 N LYS A 60 -7.050 -2.108 16.312 1.00 0.00 N ATOM 949 CA LYS A 60 -6.201 -2.741 17.314 1.00 0.00 C ATOM 950 C LYS A 60 -6.876 -2.649 18.675 1.00 0.00 C ATOM 951 O LYS A 60 -6.972 -3.629 19.414 1.00 0.00 O ATOM 952 CB LYS A 60 -4.806 -2.085 17.330 1.00 0.00 C ATOM 953 CG LYS A 60 -4.403 -1.447 18.659 1.00 0.00 C ATOM 954 CD LYS A 60 -4.910 -0.015 18.769 1.00 0.00 C ATOM 955 CE LYS A 60 -3.762 0.981 18.817 1.00 0.00 C ATOM 956 NZ LYS A 60 -2.916 0.799 20.029 1.00 0.00 N ATOM 0 H LYS A 60 -6.670 -1.253 15.905 1.00 0.00 H new ATOM 0 HA LYS A 60 -6.063 -3.793 17.065 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -4.064 -2.839 17.068 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.772 -1.321 16.553 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.801 -2.039 19.483 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -3.317 -1.458 18.754 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -5.553 0.211 17.918 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -5.520 0.088 19.666 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -3.146 0.868 17.925 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -4.161 1.995 18.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -2.426 1.690 20.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -3.516 0.528 20.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -2.214 0.052 19.853 1.00 0.00 H new ATOM 970 N GLN A 61 -7.342 -1.455 18.983 1.00 0.00 N ATOM 971 CA GLN A 61 -8.015 -1.186 20.229 1.00 0.00 C ATOM 972 C GLN A 61 -9.374 -1.869 20.242 1.00 0.00 C ATOM 973 O GLN A 61 -9.924 -2.158 21.298 1.00 0.00 O ATOM 974 CB GLN A 61 -8.145 0.329 20.441 1.00 0.00 C ATOM 975 CG GLN A 61 -9.532 0.802 20.857 1.00 0.00 C ATOM 976 CD GLN A 61 -9.507 1.636 22.122 1.00 0.00 C ATOM 977 OE1 GLN A 61 -8.725 1.197 23.101 1.00 0.00 O flip ATOM 978 NE2 GLN A 61 -10.181 2.662 22.219 1.00 0.00 N flip ATOM 0 H GLN A 61 -7.262 -0.643 18.370 1.00 0.00 H new ATOM 0 HA GLN A 61 -7.428 -1.589 21.054 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -7.428 0.637 21.202 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -7.866 0.836 19.517 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -9.970 1.387 20.049 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -10.177 -0.064 21.009 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -10.768 2.962 21.441 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -10.152 3.212 23.078 1.00 0.00 H new ATOM 987 N ARG A 62 -9.920 -2.141 19.071 1.00 0.00 N ATOM 988 CA ARG A 62 -11.203 -2.804 19.006 1.00 0.00 C ATOM 989 C ARG A 62 -11.031 -4.315 18.967 1.00 0.00 C ATOM 990 O ARG A 62 -11.978 -5.065 19.203 1.00 0.00 O ATOM 991 CB ARG A 62 -11.999 -2.359 17.789 1.00 0.00 C ATOM 992 CG ARG A 62 -13.153 -3.292 17.488 1.00 0.00 C ATOM 993 CD ARG A 62 -13.901 -2.873 16.236 1.00 0.00 C ATOM 994 NE ARG A 62 -13.013 -2.777 15.079 1.00 0.00 N ATOM 995 CZ ARG A 62 -13.411 -2.392 13.869 1.00 0.00 C ATOM 996 NH1 ARG A 62 -14.680 -2.068 13.652 1.00 0.00 N ATOM 997 NH2 ARG A 62 -12.539 -2.331 12.872 1.00 0.00 N ATOM 0 H ARG A 62 -9.502 -1.917 18.168 1.00 0.00 H new ATOM 0 HA ARG A 62 -11.752 -2.525 19.905 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -12.382 -1.352 17.956 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.339 -2.310 16.923 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -12.777 -4.308 17.365 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.840 -3.307 18.334 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -14.693 -3.593 16.028 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -14.382 -1.910 16.406 1.00 0.00 H new ATOM 0 HE ARG A 62 -12.030 -3.019 15.207 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -15.356 -2.113 14.415 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -14.979 -1.774 12.722 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -11.563 -2.579 13.032 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -12.844 -2.036 11.945 1.00 0.00 H new ATOM 1011 N TYR A 63 -9.824 -4.754 18.669 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.541 -6.176 18.597 1.00 0.00 C ATOM 1013 C TYR A 63 -9.222 -6.672 19.978 1.00 0.00 C ATOM 1014 O TYR A 63 -9.720 -7.699 20.419 1.00 0.00 O ATOM 1015 CB TYR A 63 -8.369 -6.463 17.649 1.00 0.00 C ATOM 1016 CG TYR A 63 -7.248 -7.264 18.284 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -7.283 -8.653 18.302 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -6.161 -6.627 18.872 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -6.264 -9.386 18.886 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -5.139 -7.352 19.457 1.00 0.00 C ATOM 1021 CZ TYR A 63 -5.194 -8.730 19.462 1.00 0.00 C ATOM 1022 OH TYR A 63 -4.177 -9.454 20.042 1.00 0.00 O ATOM 0 H TYR A 63 -9.026 -4.150 18.473 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.416 -6.694 18.203 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -8.742 -7.004 16.779 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -7.967 -5.517 17.287 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -8.119 -9.169 17.853 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -6.114 -5.548 18.872 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -6.306 -10.465 18.891 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -4.301 -6.841 19.908 1.00 0.00 H new ATOM 0 HH TYR A 63 -3.501 -8.841 20.399 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.403 -5.902 20.660 1.00 0.00 N ATOM 1033 CA HIS A 64 -8.016 -6.201 21.994 1.00 0.00 C ATOM 1034 C HIS A 64 -9.192 -5.917 22.917 1.00 0.00 C ATOM 1035 O HIS A 64 -9.345 -6.508 23.973 1.00 0.00 O ATOM 1036 CB HIS A 64 -6.787 -5.344 22.341 1.00 0.00 C ATOM 1037 CG HIS A 64 -7.129 -4.035 22.940 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -8.035 -3.201 22.367 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -6.688 -3.417 24.050 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -8.149 -2.112 23.087 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -7.341 -2.211 24.127 1.00 0.00 N ATOM 0 H HIS A 64 -7.991 -5.046 20.288 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.745 -7.250 22.111 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.153 -5.897 23.034 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.202 -5.179 21.436 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.958 -3.797 24.749 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -8.795 -1.275 22.867 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -7.222 -1.512 24.861 1.00 0.00 H new