USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 468 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 53 MET CE :methyl 167:sc= -0.437 (180deg=-0.812) USER MOD Set 1.2: A 56 GLN : amide:sc= -3.01! C(o=-3.4!,f=-7.2!) USER MOD Set 2.1: A 22 TYR OH : rot -173:sc= 0.0667 USER MOD Set 2.2: A 55 HIS : no HD1:sc= -0.976 X(o=-0.91,f=-0.67) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -102:sc= -0.273 (180deg=-1.89!) USER MOD Single : A 25 HIS : no HE2:sc= -4.14! C(o=-4.1!,f=-5.2!) USER MOD Single : A 31 TYR OH : rot 180:sc= -0.013 USER MOD Single : A 32 SER OG : rot -25:sc= 0.276! USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 149:sc= -0.663! (180deg=-2.9!) USER MOD Single : A 40 MET CE :methyl -120:sc= -3.7! (180deg=-5.27) USER MOD Single : A 41 ASN :FLIP amide:sc= -0.921 F(o=-1.8,f=-0.92) USER MOD Single : A 43 GLN : amide:sc=-0.00981 X(o=-0.0098,f=-0.0039) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -147:sc= 0.0138 (180deg=-0.727) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 GLN : amide:sc= -1.42! C(o=-1.4!,f=-3.5!) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 164:sc= -2.51 (180deg=-3.94) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 7.625 4.492 -4.497 1.00 0.00 N ATOM 67 CA LEU A 8 8.527 3.427 -4.073 1.00 0.00 C ATOM 68 C LEU A 8 8.013 2.065 -4.530 1.00 0.00 C ATOM 69 O LEU A 8 6.968 1.967 -5.173 1.00 0.00 O ATOM 70 CB LEU A 8 8.685 3.442 -2.551 1.00 0.00 C ATOM 71 CG LEU A 8 7.400 3.184 -1.764 1.00 0.00 C ATOM 72 CD1 LEU A 8 7.072 1.700 -1.747 1.00 0.00 C ATOM 73 CD2 LEU A 8 7.529 3.719 -0.346 1.00 0.00 C ATOM 0 HA LEU A 8 9.499 3.601 -4.534 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.422 2.690 -2.270 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.088 4.410 -2.252 1.00 0.00 H new ATOM 0 HG LEU A 8 6.582 3.709 -2.258 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.154 1.537 -1.182 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.937 1.345 -2.769 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.889 1.152 -1.278 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.606 3.527 0.201 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.358 3.221 0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.716 4.792 -0.378 1.00 0.00 H new ATOM 85 N THR A 9 8.756 1.016 -4.193 1.00 0.00 N ATOM 86 CA THR A 9 8.378 -0.341 -4.569 1.00 0.00 C ATOM 87 C THR A 9 7.857 -1.120 -3.366 1.00 0.00 C ATOM 88 O THR A 9 8.297 -0.904 -2.236 1.00 0.00 O ATOM 89 CB THR A 9 9.565 -1.104 -5.186 1.00 0.00 C ATOM 90 OG1 THR A 9 9.145 -2.408 -5.602 1.00 0.00 O ATOM 91 CG2 THR A 9 10.706 -1.228 -4.189 1.00 0.00 C ATOM 0 H THR A 9 9.623 1.080 -3.660 1.00 0.00 H new ATOM 0 HA THR A 9 7.586 -0.254 -5.313 1.00 0.00 H new ATOM 0 HB THR A 9 9.919 -0.543 -6.051 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.905 -2.887 -5.995 1.00 0.00 H new ATOM 0 HG21 THR A 9 11.533 -1.771 -4.648 1.00 0.00 H new ATOM 0 HG22 THR A 9 11.043 -0.234 -3.896 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.362 -1.769 -3.308 1.00 0.00 H new ATOM 99 N VAL A 10 6.919 -2.027 -3.616 1.00 0.00 N ATOM 100 CA VAL A 10 6.340 -2.840 -2.553 1.00 0.00 C ATOM 101 C VAL A 10 7.397 -3.243 -1.531 1.00 0.00 C ATOM 102 O VAL A 10 7.089 -3.476 -0.363 1.00 0.00 O ATOM 103 CB VAL A 10 5.676 -4.111 -3.117 1.00 0.00 C ATOM 104 CG1 VAL A 10 5.330 -5.076 -1.993 1.00 0.00 C ATOM 105 CG2 VAL A 10 4.437 -3.752 -3.923 1.00 0.00 C ATOM 0 H VAL A 10 6.544 -2.218 -4.545 1.00 0.00 H new ATOM 0 HA VAL A 10 5.581 -2.228 -2.065 1.00 0.00 H new ATOM 0 HB VAL A 10 6.384 -4.605 -3.783 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.862 -5.968 -2.410 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.240 -5.358 -1.463 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.640 -4.595 -1.300 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.981 -4.662 -4.314 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.723 -3.235 -3.282 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.718 -3.102 -4.752 1.00 0.00 H new ATOM 115 N GLY A 11 8.646 -3.322 -1.979 1.00 0.00 N ATOM 116 CA GLY A 11 9.731 -3.696 -1.091 1.00 0.00 C ATOM 117 C GLY A 11 10.109 -2.582 -0.136 1.00 0.00 C ATOM 118 O GLY A 11 10.237 -2.804 1.069 1.00 0.00 O ATOM 0 H GLY A 11 8.926 -3.134 -2.942 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.441 -4.578 -0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.603 -3.973 -1.684 1.00 0.00 H new ATOM 122 N ASP A 12 10.288 -1.380 -0.672 1.00 0.00 N ATOM 123 CA ASP A 12 10.654 -0.226 0.141 1.00 0.00 C ATOM 124 C ASP A 12 9.701 -0.069 1.321 1.00 0.00 C ATOM 125 O ASP A 12 10.106 -0.179 2.478 1.00 0.00 O ATOM 126 CB ASP A 12 10.649 1.046 -0.709 1.00 0.00 C ATOM 127 CG ASP A 12 12.010 1.351 -1.303 1.00 0.00 C ATOM 128 OD1 ASP A 12 12.597 0.448 -1.935 1.00 0.00 O ATOM 129 OD2 ASP A 12 12.488 2.492 -1.135 1.00 0.00 O ATOM 0 H ASP A 12 10.186 -1.179 -1.667 1.00 0.00 H new ATOM 0 HA ASP A 12 11.659 -0.390 0.529 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.921 0.939 -1.513 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.326 1.888 -0.096 1.00 0.00 H new ATOM 134 N TRP A 13 8.433 0.190 1.020 1.00 0.00 N ATOM 135 CA TRP A 13 7.422 0.364 2.057 1.00 0.00 C ATOM 136 C TRP A 13 7.448 -0.798 3.043 1.00 0.00 C ATOM 137 O TRP A 13 7.702 -0.609 4.233 1.00 0.00 O ATOM 138 CB TRP A 13 6.033 0.484 1.428 1.00 0.00 C ATOM 139 CG TRP A 13 4.974 -0.262 2.181 1.00 0.00 C ATOM 140 CD1 TRP A 13 4.541 -0.011 3.452 1.00 0.00 C ATOM 141 CD2 TRP A 13 4.215 -1.381 1.711 1.00 0.00 C ATOM 142 NE1 TRP A 13 3.559 -0.907 3.800 1.00 0.00 N ATOM 143 CE2 TRP A 13 3.340 -1.758 2.749 1.00 0.00 C ATOM 144 CE3 TRP A 13 4.188 -2.101 0.513 1.00 0.00 C ATOM 145 CZ2 TRP A 13 2.451 -2.822 2.623 1.00 0.00 C ATOM 146 CZ3 TRP A 13 3.305 -3.157 0.390 1.00 0.00 C ATOM 147 CH2 TRP A 13 2.446 -3.509 1.440 1.00 0.00 C ATOM 0 H TRP A 13 8.081 0.284 0.067 1.00 0.00 H new ATOM 0 HA TRP A 13 7.648 1.282 2.600 1.00 0.00 H new ATOM 0 HB2 TRP A 13 5.756 1.537 1.373 1.00 0.00 H new ATOM 0 HB3 TRP A 13 6.072 0.111 0.405 1.00 0.00 H new ATOM 0 HD1 TRP A 13 4.915 0.776 4.090 1.00 0.00 H new ATOM 0 HE1 TRP A 13 3.072 -0.934 4.696 1.00 0.00 H new ATOM 0 HE3 TRP A 13 4.846 -1.837 -0.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.789 -3.095 3.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.276 -3.721 -0.531 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.767 -4.339 1.313 1.00 0.00 H new ATOM 158 N LEU A 14 7.185 -2.000 2.542 1.00 0.00 N ATOM 159 CA LEU A 14 7.179 -3.194 3.380 1.00 0.00 C ATOM 160 C LEU A 14 8.409 -3.232 4.282 1.00 0.00 C ATOM 161 O LEU A 14 8.303 -3.479 5.484 1.00 0.00 O ATOM 162 CB LEU A 14 7.131 -4.452 2.511 1.00 0.00 C ATOM 163 CG LEU A 14 5.759 -4.777 1.919 1.00 0.00 C ATOM 164 CD1 LEU A 14 5.858 -5.945 0.950 1.00 0.00 C ATOM 165 CD2 LEU A 14 4.760 -5.083 3.024 1.00 0.00 C ATOM 0 H LEU A 14 6.973 -2.174 1.559 1.00 0.00 H new ATOM 0 HA LEU A 14 6.290 -3.161 4.009 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.845 -4.339 1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.462 -5.301 3.109 1.00 0.00 H new ATOM 0 HG LEU A 14 5.407 -3.904 1.369 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.872 -6.161 0.539 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.540 -5.689 0.140 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.233 -6.823 1.476 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.789 -5.312 2.584 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.108 -5.939 3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.666 -4.217 3.679 1.00 0.00 H new ATOM 177 N ASP A 15 9.574 -2.985 3.694 1.00 0.00 N ATOM 178 CA ASP A 15 10.825 -2.989 4.444 1.00 0.00 C ATOM 179 C ASP A 15 10.722 -2.100 5.679 1.00 0.00 C ATOM 180 O ASP A 15 11.243 -2.434 6.743 1.00 0.00 O ATOM 181 CB ASP A 15 11.978 -2.519 3.556 1.00 0.00 C ATOM 182 CG ASP A 15 13.330 -2.959 4.082 1.00 0.00 C ATOM 183 OD1 ASP A 15 13.383 -3.972 4.812 1.00 0.00 O ATOM 184 OD2 ASP A 15 14.336 -2.291 3.764 1.00 0.00 O ATOM 0 H ASP A 15 9.679 -2.779 2.700 1.00 0.00 H new ATOM 0 HA ASP A 15 11.021 -4.010 4.770 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.839 -2.910 2.548 1.00 0.00 H new ATOM 0 HB3 ASP A 15 11.956 -1.432 3.482 1.00 0.00 H new ATOM 189 N SER A 16 10.046 -0.964 5.529 1.00 0.00 N ATOM 190 CA SER A 16 9.879 -0.024 6.631 1.00 0.00 C ATOM 191 C SER A 16 9.309 -0.723 7.861 1.00 0.00 C ATOM 192 O SER A 16 9.781 -0.519 8.979 1.00 0.00 O ATOM 193 CB SER A 16 8.960 1.126 6.212 1.00 0.00 C ATOM 194 OG SER A 16 9.103 2.235 7.083 1.00 0.00 O ATOM 0 H SER A 16 9.606 -0.673 4.656 1.00 0.00 H new ATOM 0 HA SER A 16 10.860 0.377 6.886 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.193 1.429 5.191 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.924 0.788 6.216 1.00 0.00 H new ATOM 0 HG SER A 16 8.507 2.957 6.794 1.00 0.00 H new ATOM 200 N ILE A 17 8.291 -1.550 7.645 1.00 0.00 N ATOM 201 CA ILE A 17 7.657 -2.281 8.735 1.00 0.00 C ATOM 202 C ILE A 17 8.299 -3.651 8.925 1.00 0.00 C ATOM 203 O ILE A 17 7.743 -4.521 9.596 1.00 0.00 O ATOM 204 CB ILE A 17 6.148 -2.464 8.487 1.00 0.00 C ATOM 205 CG1 ILE A 17 5.913 -3.273 7.210 1.00 0.00 C ATOM 206 CG2 ILE A 17 5.458 -1.111 8.397 1.00 0.00 C ATOM 207 CD1 ILE A 17 4.450 -3.490 6.893 1.00 0.00 C ATOM 0 H ILE A 17 7.888 -1.730 6.725 1.00 0.00 H new ATOM 0 HA ILE A 17 7.799 -1.687 9.638 1.00 0.00 H new ATOM 0 HB ILE A 17 5.721 -3.013 9.326 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.386 -2.760 6.372 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.403 -4.242 7.308 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.392 -1.257 8.222 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.601 -0.567 9.331 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.886 -0.538 7.574 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.359 -4.071 5.975 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.976 -4.030 7.713 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.959 -2.526 6.763 1.00 0.00 H new ATOM 219 N ARG A 18 9.474 -3.835 8.331 1.00 0.00 N ATOM 220 CA ARG A 18 10.192 -5.099 8.435 1.00 0.00 C ATOM 221 C ARG A 18 9.403 -6.229 7.780 1.00 0.00 C ATOM 222 O ARG A 18 9.485 -7.382 8.202 1.00 0.00 O ATOM 223 CB ARG A 18 10.464 -5.437 9.902 1.00 0.00 C ATOM 224 CG ARG A 18 11.330 -4.409 10.613 1.00 0.00 C ATOM 225 CD ARG A 18 11.477 -4.733 12.092 1.00 0.00 C ATOM 226 NE ARG A 18 12.603 -5.626 12.348 1.00 0.00 N ATOM 227 CZ ARG A 18 12.838 -6.194 13.526 1.00 0.00 C ATOM 228 NH1 ARG A 18 12.030 -5.961 14.550 1.00 0.00 N ATOM 229 NH2 ARG A 18 13.884 -6.995 13.680 1.00 0.00 N ATOM 0 H ARG A 18 9.948 -3.125 7.773 1.00 0.00 H new ATOM 0 HA ARG A 18 11.142 -4.991 7.912 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.513 -5.525 10.428 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.951 -6.411 9.958 1.00 0.00 H new ATOM 0 HG2 ARG A 18 12.315 -4.376 10.147 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.890 -3.419 10.498 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.613 -3.809 12.654 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.559 -5.195 12.455 1.00 0.00 H new ATOM 0 HE ARG A 18 13.245 -5.825 11.580 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.226 -5.345 14.435 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.212 -6.398 15.453 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.508 -7.175 12.894 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.064 -7.431 14.585 1.00 0.00 H new ATOM 243 N MET A 19 8.640 -5.889 6.746 1.00 0.00 N ATOM 244 CA MET A 19 7.837 -6.875 6.033 1.00 0.00 C ATOM 245 C MET A 19 8.303 -7.011 4.587 1.00 0.00 C ATOM 246 O MET A 19 7.744 -7.791 3.816 1.00 0.00 O ATOM 247 CB MET A 19 6.358 -6.483 6.070 1.00 0.00 C ATOM 248 CG MET A 19 5.743 -6.566 7.457 1.00 0.00 C ATOM 249 SD MET A 19 5.461 -8.264 7.992 1.00 0.00 S ATOM 250 CE MET A 19 6.692 -8.421 9.284 1.00 0.00 C ATOM 0 H MET A 19 8.561 -4.939 6.384 1.00 0.00 H new ATOM 0 HA MET A 19 7.963 -7.837 6.529 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.251 -5.466 5.694 1.00 0.00 H new ATOM 0 HB3 MET A 19 5.801 -7.133 5.395 1.00 0.00 H new ATOM 0 HG2 MET A 19 6.399 -6.068 8.171 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.797 -6.025 7.463 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.548 -8.978 8.905 1.00 0.00 H new ATOM 0 HE2 MET A 19 7.016 -7.429 9.601 1.00 0.00 H new ATOM 0 HE3 MET A 19 6.262 -8.951 10.134 1.00 0.00 H new ATOM 260 N GLY A 20 9.329 -6.247 4.225 1.00 0.00 N ATOM 261 CA GLY A 20 9.852 -6.298 2.872 1.00 0.00 C ATOM 262 C GLY A 20 10.186 -7.710 2.433 1.00 0.00 C ATOM 263 O GLY A 20 10.389 -7.966 1.246 1.00 0.00 O ATOM 0 H GLY A 20 9.808 -5.593 4.845 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.120 -5.871 2.186 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.747 -5.679 2.808 1.00 0.00 H new ATOM 267 N ARG A 21 10.245 -8.628 3.392 1.00 0.00 N ATOM 268 CA ARG A 21 10.560 -10.021 3.097 1.00 0.00 C ATOM 269 C ARG A 21 9.434 -10.677 2.304 1.00 0.00 C ATOM 270 O ARG A 21 9.662 -11.623 1.550 1.00 0.00 O ATOM 271 CB ARG A 21 10.805 -10.796 4.394 1.00 0.00 C ATOM 272 CG ARG A 21 9.529 -11.151 5.140 1.00 0.00 C ATOM 273 CD ARG A 21 9.757 -12.292 6.119 1.00 0.00 C ATOM 274 NE ARG A 21 9.547 -13.597 5.498 1.00 0.00 N ATOM 275 CZ ARG A 21 10.050 -14.729 5.978 1.00 0.00 C ATOM 276 NH1 ARG A 21 10.787 -14.716 7.080 1.00 0.00 N ATOM 277 NH2 ARG A 21 9.815 -15.877 5.356 1.00 0.00 N ATOM 0 H ARG A 21 10.079 -8.433 4.379 1.00 0.00 H new ATOM 0 HA ARG A 21 11.467 -10.043 2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.348 -11.712 4.163 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.445 -10.202 5.047 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.165 -10.276 5.678 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.755 -11.432 4.426 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.773 -12.236 6.510 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.082 -12.182 6.968 1.00 0.00 H new ATOM 0 HE ARG A 21 8.983 -13.642 4.649 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.969 -13.835 7.561 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.172 -15.587 7.446 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.248 -15.891 4.508 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.202 -16.746 5.725 1.00 0.00 H new ATOM 291 N TYR A 22 8.220 -10.170 2.481 1.00 0.00 N ATOM 292 CA TYR A 22 7.057 -10.708 1.784 1.00 0.00 C ATOM 293 C TYR A 22 6.836 -9.989 0.457 1.00 0.00 C ATOM 294 O TYR A 22 5.998 -10.394 -0.349 1.00 0.00 O ATOM 295 CB TYR A 22 5.809 -10.583 2.659 1.00 0.00 C ATOM 296 CG TYR A 22 5.725 -11.630 3.747 1.00 0.00 C ATOM 297 CD1 TYR A 22 5.620 -12.979 3.433 1.00 0.00 C ATOM 298 CD2 TYR A 22 5.748 -11.269 5.089 1.00 0.00 C ATOM 299 CE1 TYR A 22 5.542 -13.939 4.424 1.00 0.00 C ATOM 300 CE2 TYR A 22 5.672 -12.222 6.086 1.00 0.00 C ATOM 301 CZ TYR A 22 5.569 -13.555 5.749 1.00 0.00 C ATOM 302 OH TYR A 22 5.492 -14.508 6.739 1.00 0.00 O ATOM 0 H TYR A 22 8.015 -9.387 3.101 1.00 0.00 H new ATOM 0 HA TYR A 22 7.244 -11.762 1.578 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.794 -9.594 3.116 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.924 -10.656 2.027 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.599 -13.283 2.397 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.827 -10.226 5.357 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.460 -14.984 4.163 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.693 -11.925 7.124 1.00 0.00 H new ATOM 0 HH TYR A 22 5.417 -14.068 7.611 1.00 0.00 H new ATOM 312 N ARG A 23 7.595 -8.920 0.237 1.00 0.00 N ATOM 313 CA ARG A 23 7.482 -8.143 -0.992 1.00 0.00 C ATOM 314 C ARG A 23 7.365 -9.060 -2.206 1.00 0.00 C ATOM 315 O ARG A 23 6.491 -8.877 -3.053 1.00 0.00 O ATOM 316 CB ARG A 23 8.693 -7.221 -1.150 1.00 0.00 C ATOM 317 CG ARG A 23 9.900 -7.903 -1.773 1.00 0.00 C ATOM 318 CD ARG A 23 11.053 -6.930 -1.961 1.00 0.00 C ATOM 319 NE ARG A 23 11.440 -6.290 -0.706 1.00 0.00 N ATOM 320 CZ ARG A 23 12.604 -5.677 -0.522 1.00 0.00 C ATOM 321 NH1 ARG A 23 13.491 -5.622 -1.506 1.00 0.00 N ATOM 322 NH2 ARG A 23 12.882 -5.118 0.649 1.00 0.00 N ATOM 0 H ARG A 23 8.294 -8.572 0.893 1.00 0.00 H new ATOM 0 HA ARG A 23 6.578 -7.537 -0.928 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.411 -6.367 -1.766 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.972 -6.830 -0.171 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.220 -8.730 -1.139 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.621 -8.330 -2.737 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.910 -7.460 -2.377 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.768 -6.166 -2.685 1.00 0.00 H new ATOM 0 HE ARG A 23 10.780 -6.315 0.072 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.280 -6.051 -2.407 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.384 -5.151 -1.362 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.202 -5.159 1.408 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.776 -4.647 0.790 1.00 0.00 H new ATOM 336 N ASP A 24 8.252 -10.046 -2.284 1.00 0.00 N ATOM 337 CA ASP A 24 8.249 -10.992 -3.393 1.00 0.00 C ATOM 338 C ASP A 24 6.862 -11.599 -3.586 1.00 0.00 C ATOM 339 O ASP A 24 6.449 -11.885 -4.710 1.00 0.00 O ATOM 340 CB ASP A 24 9.275 -12.100 -3.151 1.00 0.00 C ATOM 341 CG ASP A 24 10.640 -11.554 -2.784 1.00 0.00 C ATOM 342 OD1 ASP A 24 10.730 -10.789 -1.800 1.00 0.00 O ATOM 343 OD2 ASP A 24 11.621 -11.892 -3.480 1.00 0.00 O ATOM 0 H ASP A 24 8.983 -10.211 -1.592 1.00 0.00 H new ATOM 0 HA ASP A 24 8.519 -10.451 -4.300 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.921 -12.751 -2.352 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.361 -12.714 -4.048 1.00 0.00 H new ATOM 348 N HIS A 25 6.148 -11.793 -2.481 1.00 0.00 N ATOM 349 CA HIS A 25 4.808 -12.367 -2.529 1.00 0.00 C ATOM 350 C HIS A 25 3.853 -11.453 -3.290 1.00 0.00 C ATOM 351 O HIS A 25 3.190 -11.881 -4.236 1.00 0.00 O ATOM 352 CB HIS A 25 4.283 -12.606 -1.113 1.00 0.00 C ATOM 353 CG HIS A 25 5.167 -13.489 -0.287 1.00 0.00 C ATOM 354 ND1 HIS A 25 4.730 -14.663 0.291 1.00 0.00 N ATOM 355 CD2 HIS A 25 6.471 -13.366 0.054 1.00 0.00 C ATOM 356 CE1 HIS A 25 5.727 -15.222 0.954 1.00 0.00 C ATOM 357 NE2 HIS A 25 6.795 -14.455 0.826 1.00 0.00 N ATOM 0 H HIS A 25 6.475 -11.561 -1.543 1.00 0.00 H new ATOM 0 HA HIS A 25 4.866 -13.321 -3.054 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.170 -11.646 -0.609 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.291 -13.053 -1.173 1.00 0.00 H new ATOM 0 HD1 HIS A 25 3.785 -15.040 0.218 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.134 -12.561 -0.228 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.677 -16.149 1.507 1.00 0.00 H new ATOM 366 N PHE A 26 3.786 -10.194 -2.872 1.00 0.00 N ATOM 367 CA PHE A 26 2.911 -9.220 -3.514 1.00 0.00 C ATOM 368 C PHE A 26 3.071 -9.261 -5.031 1.00 0.00 C ATOM 369 O PHE A 26 2.088 -9.334 -5.768 1.00 0.00 O ATOM 370 CB PHE A 26 3.212 -7.812 -2.996 1.00 0.00 C ATOM 371 CG PHE A 26 2.541 -7.498 -1.689 1.00 0.00 C ATOM 372 CD1 PHE A 26 3.070 -7.960 -0.495 1.00 0.00 C ATOM 373 CD2 PHE A 26 1.381 -6.741 -1.655 1.00 0.00 C ATOM 374 CE1 PHE A 26 2.456 -7.673 0.709 1.00 0.00 C ATOM 375 CE2 PHE A 26 0.762 -6.450 -0.454 1.00 0.00 C ATOM 376 CZ PHE A 26 1.299 -6.918 0.729 1.00 0.00 C ATOM 0 H PHE A 26 4.327 -9.824 -2.091 1.00 0.00 H new ATOM 0 HA PHE A 26 1.881 -9.478 -3.268 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.290 -7.700 -2.878 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.895 -7.083 -3.742 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.973 -8.552 -0.505 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.956 -6.374 -2.577 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.880 -8.038 1.633 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.141 -5.857 -0.441 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.815 -6.694 1.668 1.00 0.00 H new ATOM 386 N ALA A 27 4.318 -9.213 -5.490 1.00 0.00 N ATOM 387 CA ALA A 27 4.608 -9.246 -6.918 1.00 0.00 C ATOM 388 C ALA A 27 3.990 -10.475 -7.575 1.00 0.00 C ATOM 389 O ALA A 27 3.687 -10.466 -8.768 1.00 0.00 O ATOM 390 CB ALA A 27 6.111 -9.219 -7.151 1.00 0.00 C ATOM 0 H ALA A 27 5.143 -9.151 -4.893 1.00 0.00 H new ATOM 0 HA ALA A 27 4.165 -8.361 -7.375 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.314 -9.244 -8.222 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.529 -8.308 -6.724 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.569 -10.086 -6.675 1.00 0.00 H new ATOM 396 N ALA A 28 3.808 -11.532 -6.790 1.00 0.00 N ATOM 397 CA ALA A 28 3.225 -12.768 -7.296 1.00 0.00 C ATOM 398 C ALA A 28 1.705 -12.674 -7.358 1.00 0.00 C ATOM 399 O ALA A 28 1.073 -13.249 -8.243 1.00 0.00 O ATOM 400 CB ALA A 28 3.648 -13.945 -6.428 1.00 0.00 C ATOM 0 H ALA A 28 4.056 -11.557 -5.801 1.00 0.00 H new ATOM 0 HA ALA A 28 3.594 -12.926 -8.309 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.205 -14.862 -6.817 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.734 -14.033 -6.439 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.308 -13.784 -5.405 1.00 0.00 H new ATOM 406 N GLY A 29 1.123 -11.944 -6.411 1.00 0.00 N ATOM 407 CA GLY A 29 -0.320 -11.788 -6.376 1.00 0.00 C ATOM 408 C GLY A 29 -0.807 -10.688 -7.298 1.00 0.00 C ATOM 409 O GLY A 29 -1.966 -10.282 -7.234 1.00 0.00 O ATOM 0 H GLY A 29 1.625 -11.458 -5.668 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.791 -12.730 -6.658 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.634 -11.568 -5.356 1.00 0.00 H new ATOM 413 N GLY A 30 0.083 -10.202 -8.159 1.00 0.00 N ATOM 414 CA GLY A 30 -0.281 -9.145 -9.084 1.00 0.00 C ATOM 415 C GLY A 30 -0.033 -7.763 -8.513 1.00 0.00 C ATOM 416 O GLY A 30 -0.532 -6.768 -9.039 1.00 0.00 O ATOM 0 H GLY A 30 1.049 -10.522 -8.232 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.289 -9.261 -10.006 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.335 -9.243 -9.346 1.00 0.00 H new ATOM 420 N TYR A 31 0.738 -7.701 -7.433 1.00 0.00 N ATOM 421 CA TYR A 31 1.048 -6.431 -6.787 1.00 0.00 C ATOM 422 C TYR A 31 2.555 -6.204 -6.727 1.00 0.00 C ATOM 423 O TYR A 31 3.242 -6.751 -5.864 1.00 0.00 O ATOM 424 CB TYR A 31 0.458 -6.395 -5.377 1.00 0.00 C ATOM 425 CG TYR A 31 -1.034 -6.637 -5.338 1.00 0.00 C ATOM 426 CD1 TYR A 31 -1.548 -7.928 -5.300 1.00 0.00 C ATOM 427 CD2 TYR A 31 -1.930 -5.575 -5.338 1.00 0.00 C ATOM 428 CE1 TYR A 31 -2.910 -8.153 -5.265 1.00 0.00 C ATOM 429 CE2 TYR A 31 -3.294 -5.791 -5.301 1.00 0.00 C ATOM 430 CZ TYR A 31 -3.779 -7.082 -5.266 1.00 0.00 C ATOM 431 OH TYR A 31 -5.137 -7.303 -5.230 1.00 0.00 O ATOM 0 H TYR A 31 1.160 -8.515 -6.986 1.00 0.00 H new ATOM 0 HA TYR A 31 0.603 -5.632 -7.380 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.956 -7.147 -4.765 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.672 -5.425 -4.927 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.871 -8.769 -5.298 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.554 -4.563 -5.367 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.293 -9.162 -5.237 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.977 -4.954 -5.299 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.608 -6.444 -5.235 1.00 0.00 H new ATOM 441 N SER A 32 3.063 -5.393 -7.649 1.00 0.00 N ATOM 442 CA SER A 32 4.489 -5.095 -7.704 1.00 0.00 C ATOM 443 C SER A 32 4.753 -3.636 -7.345 1.00 0.00 C ATOM 444 O SER A 32 5.895 -3.239 -7.113 1.00 0.00 O ATOM 445 CB SER A 32 5.042 -5.398 -9.098 1.00 0.00 C ATOM 446 OG SER A 32 6.392 -4.984 -9.212 1.00 0.00 O ATOM 0 H SER A 32 2.508 -4.930 -8.369 1.00 0.00 H new ATOM 0 HA SER A 32 4.996 -5.728 -6.975 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.968 -6.467 -9.297 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.438 -4.891 -9.850 1.00 0.00 H new ATOM 0 HG SER A 32 6.567 -4.259 -8.576 1.00 0.00 H new ATOM 452 N SER A 33 3.689 -2.842 -7.302 1.00 0.00 N ATOM 453 CA SER A 33 3.804 -1.425 -6.976 1.00 0.00 C ATOM 454 C SER A 33 2.949 -1.076 -5.762 1.00 0.00 C ATOM 455 O SER A 33 2.176 -1.900 -5.275 1.00 0.00 O ATOM 456 CB SER A 33 3.385 -0.569 -8.172 1.00 0.00 C ATOM 457 OG SER A 33 4.056 -0.977 -9.352 1.00 0.00 O ATOM 0 H SER A 33 2.737 -3.155 -7.489 1.00 0.00 H new ATOM 0 HA SER A 33 4.847 -1.216 -6.737 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.308 -0.645 -8.318 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.606 0.479 -7.968 1.00 0.00 H new ATOM 0 HG SER A 33 3.769 -0.415 -10.102 1.00 0.00 H new ATOM 463 N LEU A 34 3.096 0.153 -5.277 1.00 0.00 N ATOM 464 CA LEU A 34 2.337 0.613 -4.119 1.00 0.00 C ATOM 465 C LEU A 34 0.917 1.001 -4.518 1.00 0.00 C ATOM 466 O LEU A 34 -0.043 0.695 -3.812 1.00 0.00 O ATOM 467 CB LEU A 34 3.040 1.805 -3.465 1.00 0.00 C ATOM 468 CG LEU A 34 4.032 1.445 -2.360 1.00 0.00 C ATOM 469 CD1 LEU A 34 3.349 1.466 -1.001 1.00 0.00 C ATOM 470 CD2 LEU A 34 4.652 0.081 -2.625 1.00 0.00 C ATOM 0 H LEU A 34 3.733 0.848 -5.667 1.00 0.00 H new ATOM 0 HA LEU A 34 2.282 -0.206 -3.402 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.568 2.365 -4.237 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.283 2.471 -3.050 1.00 0.00 H new ATOM 0 HG LEU A 34 4.828 2.190 -2.355 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.071 1.207 -0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.952 2.463 -0.809 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.533 0.743 -0.993 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.356 -0.160 -1.828 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.868 -0.675 -2.657 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.177 0.099 -3.580 1.00 0.00 H new ATOM 482 N GLY A 35 0.792 1.678 -5.655 1.00 0.00 N ATOM 483 CA GLY A 35 -0.514 2.097 -6.129 1.00 0.00 C ATOM 484 C GLY A 35 -1.552 0.998 -6.017 1.00 0.00 C ATOM 485 O GLY A 35 -2.680 1.241 -5.591 1.00 0.00 O ATOM 0 H GLY A 35 1.572 1.944 -6.256 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.844 2.964 -5.556 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.435 2.413 -7.169 1.00 0.00 H new ATOM 489 N MET A 36 -1.170 -0.215 -6.404 1.00 0.00 N ATOM 490 CA MET A 36 -2.077 -1.356 -6.345 1.00 0.00 C ATOM 491 C MET A 36 -2.126 -1.940 -4.937 1.00 0.00 C ATOM 492 O MET A 36 -3.018 -2.722 -4.609 1.00 0.00 O ATOM 493 CB MET A 36 -1.641 -2.432 -7.341 1.00 0.00 C ATOM 494 CG MET A 36 -0.199 -2.878 -7.163 1.00 0.00 C ATOM 495 SD MET A 36 0.556 -3.423 -8.707 1.00 0.00 S ATOM 496 CE MET A 36 0.111 -2.072 -9.796 1.00 0.00 C ATOM 0 H MET A 36 -0.240 -0.433 -6.761 1.00 0.00 H new ATOM 0 HA MET A 36 -3.076 -1.009 -6.610 1.00 0.00 H new ATOM 0 HB2 MET A 36 -2.296 -3.297 -7.238 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.773 -2.052 -8.354 1.00 0.00 H new ATOM 0 HG2 MET A 36 0.383 -2.055 -6.749 1.00 0.00 H new ATOM 0 HG3 MET A 36 -0.161 -3.691 -6.438 1.00 0.00 H new ATOM 0 HE1 MET A 36 0.885 -1.944 -10.553 1.00 0.00 H new ATOM 0 HE2 MET A 36 -0.839 -2.294 -10.282 1.00 0.00 H new ATOM 0 HE3 MET A 36 0.015 -1.154 -9.216 1.00 0.00 H new ATOM 506 N VAL A 37 -1.161 -1.555 -4.107 1.00 0.00 N ATOM 507 CA VAL A 37 -1.095 -2.040 -2.734 1.00 0.00 C ATOM 508 C VAL A 37 -1.996 -1.220 -1.818 1.00 0.00 C ATOM 509 O VAL A 37 -2.601 -1.751 -0.888 1.00 0.00 O ATOM 510 CB VAL A 37 0.347 -1.996 -2.192 1.00 0.00 C ATOM 511 CG1 VAL A 37 0.351 -2.119 -0.676 1.00 0.00 C ATOM 512 CG2 VAL A 37 1.187 -3.094 -2.827 1.00 0.00 C ATOM 0 H VAL A 37 -0.414 -0.909 -4.362 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.439 -3.074 -2.746 1.00 0.00 H new ATOM 0 HB VAL A 37 0.788 -1.034 -2.455 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.378 -2.086 -0.311 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.215 -1.294 -0.243 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.107 -3.065 -0.386 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.202 -3.049 -2.433 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.751 -4.066 -2.595 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.210 -2.955 -3.908 1.00 0.00 H new ATOM 522 N LEU A 38 -2.079 0.079 -2.087 1.00 0.00 N ATOM 523 CA LEU A 38 -2.907 0.974 -1.287 1.00 0.00 C ATOM 524 C LEU A 38 -4.385 0.632 -1.441 1.00 0.00 C ATOM 525 O LEU A 38 -5.215 1.033 -0.625 1.00 0.00 O ATOM 526 CB LEU A 38 -2.663 2.429 -1.695 1.00 0.00 C ATOM 527 CG LEU A 38 -1.374 3.045 -1.153 1.00 0.00 C ATOM 528 CD1 LEU A 38 -1.257 2.808 0.345 1.00 0.00 C ATOM 529 CD2 LEU A 38 -0.164 2.477 -1.880 1.00 0.00 C ATOM 0 H LEU A 38 -1.583 0.535 -2.853 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.630 0.845 -0.241 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.646 2.487 -2.783 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.506 3.032 -1.357 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.407 4.120 -1.329 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.333 3.254 0.713 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.107 3.264 0.853 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -1.247 1.736 0.544 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.745 2.927 -1.481 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.127 1.397 -1.737 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.242 2.699 -2.944 1.00 0.00 H new ATOM 541 N ARG A 39 -4.707 -0.112 -2.494 1.00 0.00 N ATOM 542 CA ARG A 39 -6.086 -0.508 -2.757 1.00 0.00 C ATOM 543 C ARG A 39 -6.311 -1.972 -2.389 1.00 0.00 C ATOM 544 O ARG A 39 -7.393 -2.516 -2.603 1.00 0.00 O ATOM 545 CB ARG A 39 -6.431 -0.283 -4.231 1.00 0.00 C ATOM 546 CG ARG A 39 -5.529 -1.042 -5.190 1.00 0.00 C ATOM 547 CD ARG A 39 -6.111 -2.402 -5.544 1.00 0.00 C ATOM 548 NE ARG A 39 -7.420 -2.289 -6.181 1.00 0.00 N ATOM 549 CZ ARG A 39 -7.589 -2.023 -7.471 1.00 0.00 C ATOM 550 NH1 ARG A 39 -6.536 -1.843 -8.258 1.00 0.00 N ATOM 551 NH2 ARG A 39 -8.812 -1.936 -7.977 1.00 0.00 N ATOM 0 H ARG A 39 -4.032 -0.453 -3.179 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.739 0.109 -2.139 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.465 -0.583 -4.403 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.367 0.782 -4.452 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.389 -0.457 -6.099 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.545 -1.172 -4.740 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.427 -2.926 -6.212 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.199 -3.005 -4.640 1.00 0.00 H new ATOM 0 HE ARG A 39 -8.250 -2.422 -5.603 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.594 -1.909 -7.872 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -6.669 -1.639 -9.249 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.624 -2.073 -7.375 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.941 -1.732 -8.968 1.00 0.00 H new ATOM 565 N MET A 40 -5.281 -2.602 -1.834 1.00 0.00 N ATOM 566 CA MET A 40 -5.367 -4.002 -1.435 1.00 0.00 C ATOM 567 C MET A 40 -6.115 -4.146 -0.114 1.00 0.00 C ATOM 568 O MET A 40 -6.576 -3.160 0.459 1.00 0.00 O ATOM 569 CB MET A 40 -3.967 -4.606 -1.310 1.00 0.00 C ATOM 570 CG MET A 40 -3.459 -5.237 -2.596 1.00 0.00 C ATOM 571 SD MET A 40 -1.809 -5.941 -2.421 1.00 0.00 S ATOM 572 CE MET A 40 -2.149 -7.338 -1.354 1.00 0.00 C ATOM 0 H MET A 40 -4.378 -2.166 -1.650 1.00 0.00 H new ATOM 0 HA MET A 40 -5.919 -4.540 -2.205 1.00 0.00 H new ATOM 0 HB2 MET A 40 -3.271 -3.827 -0.998 1.00 0.00 H new ATOM 0 HB3 MET A 40 -3.975 -5.361 -0.523 1.00 0.00 H new ATOM 0 HG2 MET A 40 -4.151 -6.018 -2.911 1.00 0.00 H new ATOM 0 HG3 MET A 40 -3.447 -4.485 -3.385 1.00 0.00 H new ATOM 0 HE1 MET A 40 -1.578 -7.238 -0.431 1.00 0.00 H new ATOM 0 HE2 MET A 40 -3.213 -7.367 -1.121 1.00 0.00 H new ATOM 0 HE3 MET A 40 -1.863 -8.260 -1.860 1.00 0.00 H new ATOM 582 N ASN A 41 -6.233 -5.381 0.363 1.00 0.00 N ATOM 583 CA ASN A 41 -6.927 -5.653 1.617 1.00 0.00 C ATOM 584 C ASN A 41 -6.643 -7.073 2.098 1.00 0.00 C ATOM 585 O ASN A 41 -6.177 -7.917 1.333 1.00 0.00 O ATOM 586 CB ASN A 41 -8.434 -5.453 1.444 1.00 0.00 C ATOM 587 CG ASN A 41 -8.915 -5.853 0.062 1.00 0.00 C ATOM 588 OD1 ASN A 41 -8.803 -4.936 -0.892 1.00 0.00 O flip ATOM 589 ND2 ASN A 41 -9.382 -6.973 -0.144 1.00 0.00 N flip ATOM 0 H ASN A 41 -5.857 -6.209 -0.099 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.558 -4.953 2.367 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.964 -6.040 2.194 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.682 -4.407 1.624 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.449 -7.646 0.620 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -9.702 -7.228 -1.078 1.00 0.00 H new ATOM 596 N ALA A 42 -6.929 -7.329 3.371 1.00 0.00 N ATOM 597 CA ALA A 42 -6.707 -8.646 3.954 1.00 0.00 C ATOM 598 C ALA A 42 -6.988 -9.749 2.939 1.00 0.00 C ATOM 599 O ALA A 42 -6.205 -10.688 2.798 1.00 0.00 O ATOM 600 CB ALA A 42 -7.575 -8.829 5.190 1.00 0.00 C ATOM 0 H ALA A 42 -7.315 -6.641 4.018 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.659 -8.716 4.246 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.399 -9.817 5.615 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.324 -8.067 5.927 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -8.625 -8.735 4.914 1.00 0.00 H new ATOM 606 N GLN A 43 -8.110 -9.630 2.237 1.00 0.00 N ATOM 607 CA GLN A 43 -8.494 -10.619 1.237 1.00 0.00 C ATOM 608 C GLN A 43 -7.379 -10.823 0.217 1.00 0.00 C ATOM 609 O GLN A 43 -7.060 -11.954 -0.150 1.00 0.00 O ATOM 610 CB GLN A 43 -9.777 -10.185 0.526 1.00 0.00 C ATOM 611 CG GLN A 43 -10.576 -11.344 -0.048 1.00 0.00 C ATOM 612 CD GLN A 43 -11.377 -12.081 1.007 1.00 0.00 C ATOM 613 OE1 GLN A 43 -12.481 -11.670 1.364 1.00 0.00 O ATOM 614 NE2 GLN A 43 -10.823 -13.177 1.512 1.00 0.00 N ATOM 0 H GLN A 43 -8.769 -8.859 2.342 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.672 -11.565 1.748 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -10.404 -9.635 1.228 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.521 -9.497 -0.279 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -11.253 -10.969 -0.816 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -9.896 -12.042 -0.536 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.905 -13.481 1.186 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.315 -13.715 2.225 1.00 0.00 H new ATOM 623 N ASP A 44 -6.789 -9.723 -0.236 1.00 0.00 N ATOM 624 CA ASP A 44 -5.708 -9.781 -1.213 1.00 0.00 C ATOM 625 C ASP A 44 -4.394 -10.178 -0.547 1.00 0.00 C ATOM 626 O ASP A 44 -3.712 -11.099 -0.996 1.00 0.00 O ATOM 627 CB ASP A 44 -5.551 -8.431 -1.913 1.00 0.00 C ATOM 628 CG ASP A 44 -6.764 -8.066 -2.746 1.00 0.00 C ATOM 629 OD1 ASP A 44 -7.330 -8.969 -3.397 1.00 0.00 O ATOM 630 OD2 ASP A 44 -7.148 -6.878 -2.746 1.00 0.00 O ATOM 0 H ASP A 44 -7.041 -8.779 0.058 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.962 -10.538 -1.954 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -5.380 -7.656 -1.166 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.669 -8.457 -2.553 1.00 0.00 H new ATOM 635 N VAL A 45 -4.045 -9.476 0.527 1.00 0.00 N ATOM 636 CA VAL A 45 -2.813 -9.755 1.256 1.00 0.00 C ATOM 637 C VAL A 45 -2.712 -11.232 1.619 1.00 0.00 C ATOM 638 O VAL A 45 -1.724 -11.894 1.301 1.00 0.00 O ATOM 639 CB VAL A 45 -2.719 -8.914 2.542 1.00 0.00 C ATOM 640 CG1 VAL A 45 -1.484 -9.298 3.343 1.00 0.00 C ATOM 641 CG2 VAL A 45 -2.708 -7.430 2.208 1.00 0.00 C ATOM 0 H VAL A 45 -4.598 -8.710 0.911 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.987 -9.489 0.596 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.597 -9.119 3.154 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.435 -8.693 4.248 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.539 -10.352 3.614 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.592 -9.124 2.742 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.641 -6.850 3.129 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.849 -7.206 1.575 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.626 -7.169 1.681 1.00 0.00 H new ATOM 651 N ARG A 46 -3.741 -11.744 2.286 1.00 0.00 N ATOM 652 CA ARG A 46 -3.768 -13.143 2.694 1.00 0.00 C ATOM 653 C ARG A 46 -3.343 -14.052 1.544 1.00 0.00 C ATOM 654 O ARG A 46 -2.568 -14.989 1.735 1.00 0.00 O ATOM 655 CB ARG A 46 -5.168 -13.530 3.173 1.00 0.00 C ATOM 656 CG ARG A 46 -5.170 -14.616 4.237 1.00 0.00 C ATOM 657 CD ARG A 46 -4.809 -15.971 3.651 1.00 0.00 C ATOM 658 NE ARG A 46 -5.687 -16.339 2.543 1.00 0.00 N ATOM 659 CZ ARG A 46 -6.881 -16.899 2.705 1.00 0.00 C ATOM 660 NH1 ARG A 46 -7.337 -17.154 3.924 1.00 0.00 N ATOM 661 NH2 ARG A 46 -7.621 -17.205 1.647 1.00 0.00 N ATOM 0 H ARG A 46 -4.567 -11.210 2.555 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.063 -13.270 3.515 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.665 -12.644 3.569 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.754 -13.869 2.319 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.461 -14.358 5.023 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.155 -14.670 4.701 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.776 -15.952 3.304 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.870 -16.731 4.430 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.366 -16.156 1.592 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.771 -16.920 4.740 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.254 -17.584 4.046 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.273 -17.010 0.708 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.537 -17.635 1.773 1.00 0.00 H new ATOM 675 N ALA A 47 -3.856 -13.769 0.352 1.00 0.00 N ATOM 676 CA ALA A 47 -3.528 -14.560 -0.828 1.00 0.00 C ATOM 677 C ALA A 47 -2.021 -14.617 -1.050 1.00 0.00 C ATOM 678 O ALA A 47 -1.493 -15.615 -1.539 1.00 0.00 O ATOM 679 CB ALA A 47 -4.222 -13.988 -2.056 1.00 0.00 C ATOM 0 H ALA A 47 -4.500 -12.998 0.177 1.00 0.00 H new ATOM 0 HA ALA A 47 -3.883 -15.577 -0.663 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -3.968 -14.588 -2.930 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.301 -14.005 -1.905 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.894 -12.961 -2.214 1.00 0.00 H new ATOM 685 N LEU A 48 -1.333 -13.540 -0.686 1.00 0.00 N ATOM 686 CA LEU A 48 0.115 -13.467 -0.846 1.00 0.00 C ATOM 687 C LEU A 48 0.812 -14.497 0.038 1.00 0.00 C ATOM 688 O LEU A 48 1.933 -14.917 -0.246 1.00 0.00 O ATOM 689 CB LEU A 48 0.617 -12.062 -0.506 1.00 0.00 C ATOM 690 CG LEU A 48 0.014 -10.938 -1.349 1.00 0.00 C ATOM 691 CD1 LEU A 48 0.782 -9.643 -1.140 1.00 0.00 C ATOM 692 CD2 LEU A 48 0.004 -11.323 -2.820 1.00 0.00 C ATOM 0 H LEU A 48 -1.755 -12.706 -0.278 1.00 0.00 H new ATOM 0 HA LEU A 48 0.352 -13.688 -1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.405 -11.861 0.544 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.701 -12.042 -0.622 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.016 -10.781 -1.028 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.338 -8.855 -1.748 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.737 -9.359 -0.089 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.822 -9.785 -1.433 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.428 -10.512 -3.406 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.025 -11.508 -3.155 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.591 -12.226 -2.956 1.00 0.00 H new ATOM 704 N GLY A 49 0.139 -14.899 1.112 1.00 0.00 N ATOM 705 CA GLY A 49 0.709 -15.875 2.022 1.00 0.00 C ATOM 706 C GLY A 49 0.836 -15.345 3.436 1.00 0.00 C ATOM 707 O GLY A 49 0.791 -16.111 4.399 1.00 0.00 O ATOM 0 H GLY A 49 -0.791 -14.566 1.368 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.086 -16.769 2.027 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.693 -16.174 1.660 1.00 0.00 H new ATOM 711 N ILE A 50 0.995 -14.032 3.562 1.00 0.00 N ATOM 712 CA ILE A 50 1.129 -13.401 4.870 1.00 0.00 C ATOM 713 C ILE A 50 -0.171 -13.496 5.661 1.00 0.00 C ATOM 714 O ILE A 50 -1.102 -12.718 5.444 1.00 0.00 O ATOM 715 CB ILE A 50 1.533 -11.921 4.742 1.00 0.00 C ATOM 716 CG1 ILE A 50 2.592 -11.751 3.651 1.00 0.00 C ATOM 717 CG2 ILE A 50 2.046 -11.395 6.073 1.00 0.00 C ATOM 718 CD1 ILE A 50 2.012 -11.462 2.284 1.00 0.00 C ATOM 0 H ILE A 50 1.034 -13.384 2.775 1.00 0.00 H new ATOM 0 HA ILE A 50 1.915 -13.938 5.401 1.00 0.00 H new ATOM 0 HB ILE A 50 0.653 -11.343 4.460 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.263 -10.939 3.931 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.194 -12.658 3.597 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.328 -10.347 5.966 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.263 -11.485 6.826 1.00 0.00 H new ATOM 0 HG23 ILE A 50 2.916 -11.975 6.383 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.821 -11.354 1.561 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.364 -12.285 1.983 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.433 -10.539 2.322 1.00 0.00 H new ATOM 730 N THR A 51 -0.229 -14.452 6.582 1.00 0.00 N ATOM 731 CA THR A 51 -1.414 -14.648 7.407 1.00 0.00 C ATOM 732 C THR A 51 -1.093 -14.458 8.885 1.00 0.00 C ATOM 733 O THR A 51 -1.973 -14.148 9.687 1.00 0.00 O ATOM 734 CB THR A 51 -2.017 -16.051 7.201 1.00 0.00 C ATOM 735 OG1 THR A 51 -1.061 -17.053 7.566 1.00 0.00 O ATOM 736 CG2 THR A 51 -2.441 -16.250 5.754 1.00 0.00 C ATOM 0 H THR A 51 0.532 -15.103 6.776 1.00 0.00 H new ATOM 0 HA THR A 51 -2.142 -13.898 7.097 1.00 0.00 H new ATOM 0 HB THR A 51 -2.898 -16.141 7.837 1.00 0.00 H new ATOM 0 HG1 THR A 51 -1.452 -17.942 7.434 1.00 0.00 H new ATOM 0 HG21 THR A 51 -2.864 -17.247 5.633 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.190 -15.504 5.488 1.00 0.00 H new ATOM 0 HG23 THR A 51 -1.574 -16.142 5.103 1.00 0.00 H new ATOM 744 N LEU A 52 0.174 -14.646 9.240 1.00 0.00 N ATOM 745 CA LEU A 52 0.612 -14.494 10.622 1.00 0.00 C ATOM 746 C LEU A 52 0.127 -13.171 11.205 1.00 0.00 C ATOM 747 O LEU A 52 0.621 -12.103 10.843 1.00 0.00 O ATOM 748 CB LEU A 52 2.138 -14.574 10.707 1.00 0.00 C ATOM 749 CG LEU A 52 2.701 -15.976 10.938 1.00 0.00 C ATOM 750 CD1 LEU A 52 4.068 -16.117 10.288 1.00 0.00 C ATOM 751 CD2 LEU A 52 2.783 -16.278 12.427 1.00 0.00 C ATOM 0 H LEU A 52 0.916 -14.904 8.589 1.00 0.00 H new ATOM 0 HA LEU A 52 0.179 -15.307 11.205 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.559 -14.178 9.783 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.476 -13.926 11.515 1.00 0.00 H new ATOM 0 HG LEU A 52 2.027 -16.698 10.477 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.452 -17.122 10.463 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.980 -15.944 9.215 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.753 -15.386 10.719 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.186 -17.280 12.573 1.00 0.00 H new ATOM 0 HD22 LEU A 52 3.435 -15.551 12.910 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.787 -16.220 12.865 1.00 0.00 H new ATOM 763 N MET A 53 -0.844 -13.249 12.109 1.00 0.00 N ATOM 764 CA MET A 53 -1.396 -12.058 12.742 1.00 0.00 C ATOM 765 C MET A 53 -0.294 -11.056 13.069 1.00 0.00 C ATOM 766 O MET A 53 -0.421 -9.864 12.790 1.00 0.00 O ATOM 767 CB MET A 53 -2.153 -12.436 14.017 1.00 0.00 C ATOM 768 CG MET A 53 -3.440 -13.202 13.756 1.00 0.00 C ATOM 769 SD MET A 53 -4.647 -12.235 12.829 1.00 0.00 S ATOM 770 CE MET A 53 -4.492 -12.969 11.203 1.00 0.00 C ATOM 0 H MET A 53 -1.265 -14.125 12.419 1.00 0.00 H new ATOM 0 HA MET A 53 -2.089 -11.593 12.041 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.503 -13.040 14.650 1.00 0.00 H new ATOM 0 HB3 MET A 53 -2.387 -11.528 14.573 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.210 -14.114 13.205 1.00 0.00 H new ATOM 0 HG3 MET A 53 -3.877 -13.506 14.707 1.00 0.00 H new ATOM 0 HE1 MET A 53 -5.324 -12.646 10.577 1.00 0.00 H new ATOM 0 HE2 MET A 53 -3.553 -12.653 10.749 1.00 0.00 H new ATOM 0 HE3 MET A 53 -4.505 -14.055 11.291 1.00 0.00 H new ATOM 780 N GLY A 54 0.789 -11.547 13.664 1.00 0.00 N ATOM 781 CA GLY A 54 1.898 -10.681 14.019 1.00 0.00 C ATOM 782 C GLY A 54 2.406 -9.875 12.840 1.00 0.00 C ATOM 783 O GLY A 54 2.797 -8.717 12.992 1.00 0.00 O ATOM 0 H GLY A 54 0.918 -12.529 13.906 1.00 0.00 H new ATOM 0 HA2 GLY A 54 1.585 -10.001 14.812 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.712 -11.285 14.420 1.00 0.00 H new ATOM 787 N HIS A 55 2.402 -10.489 11.661 1.00 0.00 N ATOM 788 CA HIS A 55 2.867 -9.821 10.450 1.00 0.00 C ATOM 789 C HIS A 55 1.709 -9.142 9.725 1.00 0.00 C ATOM 790 O HIS A 55 1.722 -7.929 9.517 1.00 0.00 O ATOM 791 CB HIS A 55 3.549 -10.824 9.519 1.00 0.00 C ATOM 792 CG HIS A 55 4.620 -11.630 10.188 1.00 0.00 C ATOM 793 ND1 HIS A 55 5.301 -12.649 9.556 1.00 0.00 N ATOM 794 CD2 HIS A 55 5.127 -11.562 11.441 1.00 0.00 C ATOM 795 CE1 HIS A 55 6.179 -13.174 10.391 1.00 0.00 C ATOM 796 NE2 HIS A 55 6.094 -12.531 11.543 1.00 0.00 N ATOM 0 H HIS A 55 2.082 -11.447 11.518 1.00 0.00 H new ATOM 0 HA HIS A 55 3.588 -9.057 10.740 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.797 -11.500 9.113 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.983 -10.287 8.675 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.827 -10.873 12.217 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.852 -13.990 10.170 1.00 0.00 H new ATOM 0 HE2 HIS A 55 6.655 -12.724 12.372 1.00 0.00 H new ATOM 805 N GLN A 56 0.711 -9.933 9.344 1.00 0.00 N ATOM 806 CA GLN A 56 -0.453 -9.407 8.641 1.00 0.00 C ATOM 807 C GLN A 56 -0.820 -8.019 9.156 1.00 0.00 C ATOM 808 O GLN A 56 -1.154 -7.124 8.380 1.00 0.00 O ATOM 809 CB GLN A 56 -1.643 -10.355 8.802 1.00 0.00 C ATOM 810 CG GLN A 56 -1.774 -11.364 7.673 1.00 0.00 C ATOM 811 CD GLN A 56 -3.193 -11.871 7.505 1.00 0.00 C ATOM 812 OE1 GLN A 56 -3.989 -11.844 8.444 1.00 0.00 O ATOM 813 NE2 GLN A 56 -3.516 -12.339 6.305 1.00 0.00 N ATOM 0 H GLN A 56 0.685 -10.939 9.510 1.00 0.00 H new ATOM 0 HA GLN A 56 -0.201 -9.327 7.583 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.545 -10.890 9.747 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -2.559 -9.768 8.861 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -1.443 -10.906 6.741 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -1.111 -12.208 7.866 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.824 -12.342 5.556 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -4.456 -12.695 6.133 1.00 0.00 H new ATOM 822 N LYS A 57 -0.756 -7.847 10.472 1.00 0.00 N ATOM 823 CA LYS A 57 -1.080 -6.568 11.093 1.00 0.00 C ATOM 824 C LYS A 57 -0.178 -5.460 10.559 1.00 0.00 C ATOM 825 O LYS A 57 -0.644 -4.367 10.236 1.00 0.00 O ATOM 826 CB LYS A 57 -0.939 -6.666 12.614 1.00 0.00 C ATOM 827 CG LYS A 57 -2.124 -7.331 13.293 1.00 0.00 C ATOM 828 CD LYS A 57 -2.240 -6.911 14.749 1.00 0.00 C ATOM 829 CE LYS A 57 -3.208 -7.804 15.511 1.00 0.00 C ATOM 830 NZ LYS A 57 -3.724 -7.141 16.740 1.00 0.00 N ATOM 0 H LYS A 57 -0.483 -8.577 11.129 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.113 -6.323 10.845 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.034 -7.225 12.851 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -0.811 -5.664 13.024 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.041 -7.071 12.764 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.018 -8.414 13.233 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.258 -6.952 15.220 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -2.577 -5.876 14.805 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.044 -8.069 14.863 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -2.708 -8.733 15.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.380 -7.782 17.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.929 -6.910 17.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -4.224 -6.267 16.479 1.00 0.00 H new ATOM 844 N LYS A 58 1.116 -5.748 10.468 1.00 0.00 N ATOM 845 CA LYS A 58 2.083 -4.778 9.970 1.00 0.00 C ATOM 846 C LYS A 58 1.732 -4.336 8.553 1.00 0.00 C ATOM 847 O LYS A 58 1.425 -3.167 8.315 1.00 0.00 O ATOM 848 CB LYS A 58 3.493 -5.373 9.995 1.00 0.00 C ATOM 849 CG LYS A 58 4.244 -5.105 11.287 1.00 0.00 C ATOM 850 CD LYS A 58 3.631 -5.859 12.455 1.00 0.00 C ATOM 851 CE LYS A 58 2.577 -5.024 13.166 1.00 0.00 C ATOM 852 NZ LYS A 58 1.894 -5.792 14.244 1.00 0.00 N ATOM 0 H LYS A 58 1.519 -6.647 10.733 1.00 0.00 H new ATOM 0 HA LYS A 58 2.052 -3.905 10.622 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.426 -6.450 9.840 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.065 -4.966 9.161 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.287 -5.399 11.170 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.236 -4.036 11.499 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.182 -6.785 12.096 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.414 -6.137 13.161 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.044 -4.136 13.593 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.838 -4.679 12.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.905 -5.479 14.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.920 -6.807 14.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.379 -5.627 15.149 1.00 0.00 H new ATOM 866 N ILE A 59 1.776 -5.278 7.616 1.00 0.00 N ATOM 867 CA ILE A 59 1.459 -4.985 6.224 1.00 0.00 C ATOM 868 C ILE A 59 0.111 -4.282 6.103 1.00 0.00 C ATOM 869 O ILE A 59 0.038 -3.124 5.694 1.00 0.00 O ATOM 870 CB ILE A 59 1.436 -6.267 5.371 1.00 0.00 C ATOM 871 CG1 ILE A 59 2.767 -7.011 5.493 1.00 0.00 C ATOM 872 CG2 ILE A 59 1.143 -5.929 3.916 1.00 0.00 C ATOM 873 CD1 ILE A 59 2.751 -8.386 4.862 1.00 0.00 C ATOM 0 H ILE A 59 2.028 -6.250 7.796 1.00 0.00 H new ATOM 0 HA ILE A 59 2.244 -4.326 5.853 1.00 0.00 H new ATOM 0 HB ILE A 59 0.643 -6.918 5.740 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.551 -6.415 5.026 1.00 0.00 H new ATOM 0 HG13 ILE A 59 3.025 -7.107 6.548 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.130 -6.845 3.325 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.173 -5.437 3.845 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.916 -5.262 3.535 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.727 -8.855 4.986 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.990 -8.999 5.345 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.524 -8.296 3.800 1.00 0.00 H new ATOM 885 N LEU A 60 -0.954 -4.991 6.463 1.00 0.00 N ATOM 886 CA LEU A 60 -2.300 -4.435 6.396 1.00 0.00 C ATOM 887 C LEU A 60 -2.393 -3.137 7.191 1.00 0.00 C ATOM 888 O LEU A 60 -2.769 -2.094 6.657 1.00 0.00 O ATOM 889 CB LEU A 60 -3.318 -5.447 6.928 1.00 0.00 C ATOM 890 CG LEU A 60 -3.733 -6.531 5.934 1.00 0.00 C ATOM 891 CD1 LEU A 60 -4.523 -7.625 6.635 1.00 0.00 C ATOM 892 CD2 LEU A 60 -4.546 -5.930 4.798 1.00 0.00 C ATOM 0 H LEU A 60 -0.911 -5.951 6.804 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.525 -4.217 5.352 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.901 -5.928 7.813 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.210 -4.908 7.248 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.831 -6.975 5.514 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -4.810 -8.388 5.911 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.908 -8.076 7.413 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -5.419 -7.196 7.084 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.833 -6.717 4.100 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.442 -5.459 5.202 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.947 -5.183 4.277 1.00 0.00 H new ATOM 904 N GLY A 61 -2.047 -3.208 8.473 1.00 0.00 N ATOM 905 CA GLY A 61 -2.098 -2.032 9.322 1.00 0.00 C ATOM 906 C GLY A 61 -1.444 -0.825 8.679 1.00 0.00 C ATOM 907 O GLY A 61 -2.000 0.273 8.697 1.00 0.00 O ATOM 0 H GLY A 61 -1.732 -4.059 8.939 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.137 -1.799 9.552 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.603 -2.249 10.268 1.00 0.00 H new ATOM 911 N SER A 62 -0.259 -1.027 8.112 1.00 0.00 N ATOM 912 CA SER A 62 0.474 0.056 7.466 1.00 0.00 C ATOM 913 C SER A 62 -0.298 0.593 6.264 1.00 0.00 C ATOM 914 O SER A 62 -0.486 1.801 6.124 1.00 0.00 O ATOM 915 CB SER A 62 1.856 -0.429 7.024 1.00 0.00 C ATOM 916 OG SER A 62 2.758 0.656 6.892 1.00 0.00 O ATOM 0 H SER A 62 0.214 -1.930 8.087 1.00 0.00 H new ATOM 0 HA SER A 62 0.594 0.863 8.189 1.00 0.00 H new ATOM 0 HB2 SER A 62 2.244 -1.143 7.751 1.00 0.00 H new ATOM 0 HB3 SER A 62 1.773 -0.955 6.073 1.00 0.00 H new ATOM 0 HG SER A 62 3.635 0.320 6.610 1.00 0.00 H new ATOM 922 N ILE A 63 -0.742 -0.314 5.401 1.00 0.00 N ATOM 923 CA ILE A 63 -1.494 0.067 4.212 1.00 0.00 C ATOM 924 C ILE A 63 -2.752 0.845 4.583 1.00 0.00 C ATOM 925 O ILE A 63 -2.923 1.995 4.181 1.00 0.00 O ATOM 926 CB ILE A 63 -1.893 -1.165 3.379 1.00 0.00 C ATOM 927 CG1 ILE A 63 -0.648 -1.839 2.797 1.00 0.00 C ATOM 928 CG2 ILE A 63 -2.852 -0.765 2.268 1.00 0.00 C ATOM 929 CD1 ILE A 63 -0.928 -3.188 2.172 1.00 0.00 C ATOM 0 H ILE A 63 -0.594 -1.318 5.503 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.839 0.702 3.615 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.399 -1.877 4.031 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -0.208 -1.184 2.045 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.093 -1.960 3.587 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.125 -1.647 1.688 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.749 -0.325 2.703 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -2.370 -0.037 1.616 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.001 -3.607 1.780 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.340 -3.860 2.925 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.645 -3.071 1.359 1.00 0.00 H new ATOM 941 N GLN A 64 -3.628 0.209 5.355 1.00 0.00 N ATOM 942 CA GLN A 64 -4.870 0.842 5.781 1.00 0.00 C ATOM 943 C GLN A 64 -4.683 2.345 5.956 1.00 0.00 C ATOM 944 O GLN A 64 -5.576 3.134 5.644 1.00 0.00 O ATOM 945 CB GLN A 64 -5.360 0.221 7.091 1.00 0.00 C ATOM 946 CG GLN A 64 -4.844 0.932 8.331 1.00 0.00 C ATOM 947 CD GLN A 64 -5.715 2.105 8.736 1.00 0.00 C ATOM 948 OE1 GLN A 64 -6.757 2.358 8.130 1.00 0.00 O ATOM 949 NE2 GLN A 64 -5.293 2.828 9.767 1.00 0.00 N ATOM 0 H GLN A 64 -3.500 -0.743 5.698 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.618 0.675 5.006 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -6.450 0.232 7.103 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.051 -0.824 7.126 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -4.790 0.222 9.156 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -3.829 1.284 8.147 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -4.423 2.583 10.240 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -5.839 3.629 10.086 1.00 0.00 H new ATOM 958 N THR A 65 -3.516 2.737 6.457 1.00 0.00 N ATOM 959 CA THR A 65 -3.212 4.145 6.675 1.00 0.00 C ATOM 960 C THR A 65 -2.377 4.711 5.532 1.00 0.00 C ATOM 961 O THR A 65 -2.464 5.897 5.215 1.00 0.00 O ATOM 962 CB THR A 65 -2.458 4.359 8.001 1.00 0.00 C ATOM 963 OG1 THR A 65 -2.434 5.752 8.333 1.00 0.00 O ATOM 964 CG2 THR A 65 -1.034 3.831 7.905 1.00 0.00 C ATOM 0 H THR A 65 -2.765 2.098 6.720 1.00 0.00 H new ATOM 0 HA THR A 65 -4.166 4.670 6.719 1.00 0.00 H new ATOM 0 HB THR A 65 -2.981 3.809 8.783 1.00 0.00 H new ATOM 0 HG1 THR A 65 -1.954 5.879 9.178 1.00 0.00 H new ATOM 0 HG21 THR A 65 -0.521 3.993 8.853 1.00 0.00 H new ATOM 0 HG22 THR A 65 -1.056 2.764 7.682 1.00 0.00 H new ATOM 0 HG23 THR A 65 -0.504 4.357 7.111 1.00 0.00 H new ATOM 972 N MET A 66 -1.568 3.855 4.917 1.00 0.00 N ATOM 973 CA MET A 66 -0.718 4.270 3.806 1.00 0.00 C ATOM 974 C MET A 66 -1.560 4.729 2.620 1.00 0.00 C ATOM 975 O MET A 66 -1.077 5.450 1.747 1.00 0.00 O ATOM 976 CB MET A 66 0.200 3.122 3.382 1.00 0.00 C ATOM 977 CG MET A 66 1.610 3.569 3.032 1.00 0.00 C ATOM 978 SD MET A 66 2.723 2.184 2.728 1.00 0.00 S ATOM 979 CE MET A 66 1.672 1.114 1.748 1.00 0.00 C ATOM 0 H MET A 66 -1.483 2.870 5.169 1.00 0.00 H new ATOM 0 HA MET A 66 -0.107 5.108 4.141 1.00 0.00 H new ATOM 0 HB2 MET A 66 0.249 2.390 4.188 1.00 0.00 H new ATOM 0 HB3 MET A 66 -0.237 2.618 2.520 1.00 0.00 H new ATOM 0 HG2 MET A 66 1.576 4.204 2.147 1.00 0.00 H new ATOM 0 HG3 MET A 66 2.007 4.177 3.845 1.00 0.00 H new ATOM 0 HE1 MET A 66 2.283 0.363 1.247 1.00 0.00 H new ATOM 0 HE2 MET A 66 0.950 0.619 2.397 1.00 0.00 H new ATOM 0 HE3 MET A 66 1.143 1.707 1.002 1.00 0.00 H new