USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 484 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ -151:sc= 0.635 (180deg=-0.621!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 30:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.67! C(o=-1.7!,f=-8.7!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.607 K(o=-0.61,f=-2.1!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.802 K(o=-0.8,f=-5.2!) USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= -0.483 (180deg=-1.04) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.174 USER MOD Single : A 41 THR OG1 : rot -103:sc= 1.05 USER MOD Single : A 43 SER OG : rot -161:sc= -1.99! USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.601 K(o=-0.6,f=-4.4!) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.505 13.883 -2.040 1.00 0.00 N ATOM 2 CA LYS A 1 -4.033 13.486 -3.380 1.00 0.00 C ATOM 3 C LYS A 1 -2.927 12.826 -4.204 1.00 0.00 C ATOM 4 O LYS A 1 -2.571 13.294 -5.269 1.00 0.00 O ATOM 5 CB LYS A 1 -4.487 14.789 -4.040 1.00 0.00 C ATOM 6 CG LYS A 1 -5.455 15.525 -3.112 1.00 0.00 C ATOM 7 CD LYS A 1 -6.780 15.759 -3.838 1.00 0.00 C ATOM 8 CE LYS A 1 -7.923 15.788 -2.822 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.109 16.253 -3.591 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.276 13.861 -1.343 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.758 13.220 -1.751 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.113 14.845 -2.093 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.849 12.768 -3.303 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.624 15.419 -4.255 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.972 14.576 -4.993 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.622 14.941 -2.207 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.025 16.477 -2.802 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.744 16.700 -4.387 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.950 14.969 -4.570 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.094 14.801 -2.391 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.699 16.462 -1.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.935 16.299 -2.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.920 17.197 -3.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.302 15.588 -4.367 1.00 0.00 H new ATOM 25 N ILE A 2 -2.376 11.745 -3.724 1.00 0.00 N ATOM 26 CA ILE A 2 -1.292 11.062 -4.485 1.00 0.00 C ATOM 27 C ILE A 2 -1.715 9.636 -4.850 1.00 0.00 C ATOM 28 O ILE A 2 -2.628 9.081 -4.273 1.00 0.00 O ATOM 29 CB ILE A 2 -0.091 11.043 -3.536 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.104 10.399 -4.240 1.00 0.00 C ATOM 31 CG2 ILE A 2 -0.436 10.234 -2.283 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.396 10.817 -3.534 1.00 0.00 C ATOM 0 H ILE A 2 -2.629 11.306 -2.839 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.062 11.571 -5.421 1.00 0.00 H new ATOM 0 HB ILE A 2 0.158 12.065 -3.250 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.005 9.314 -4.228 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.132 10.705 -5.286 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.421 10.223 -1.610 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.288 10.690 -1.778 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.688 9.212 -2.567 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.249 10.359 -4.035 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.495 11.902 -3.569 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.366 10.488 -2.495 1.00 0.00 H new ATOM 44 N ASP A 3 -1.056 9.040 -5.805 1.00 0.00 N ATOM 45 CA ASP A 3 -1.418 7.652 -6.209 1.00 0.00 C ATOM 46 C ASP A 3 -0.161 6.782 -6.280 1.00 0.00 C ATOM 47 O ASP A 3 0.832 7.159 -6.868 1.00 0.00 O ATOM 48 CB ASP A 3 -2.049 7.794 -7.595 1.00 0.00 C ATOM 49 CG ASP A 3 -3.048 8.951 -7.586 1.00 0.00 C ATOM 50 OD1 ASP A 3 -4.113 8.785 -7.014 1.00 0.00 O ATOM 51 OD2 ASP A 3 -2.733 9.985 -8.152 1.00 0.00 O ATOM 0 H ASP A 3 -0.282 9.455 -6.324 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.096 7.178 -5.500 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.275 7.974 -8.341 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.552 6.868 -7.874 1.00 0.00 H new ATOM 56 N GLY A 4 -0.191 5.620 -5.683 1.00 0.00 N ATOM 57 CA GLY A 4 1.010 4.737 -5.724 1.00 0.00 C ATOM 58 C GLY A 4 0.659 3.351 -5.183 1.00 0.00 C ATOM 59 O GLY A 4 -0.478 3.067 -4.861 1.00 0.00 O ATOM 0 H GLY A 4 -0.990 5.246 -5.172 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.376 4.655 -6.747 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.814 5.175 -5.132 1.00 0.00 H new ATOM 63 N TYR A 5 1.631 2.484 -5.083 1.00 0.00 N ATOM 64 CA TYR A 5 1.364 1.111 -4.564 1.00 0.00 C ATOM 65 C TYR A 5 1.915 0.968 -3.143 1.00 0.00 C ATOM 66 O TYR A 5 3.100 0.778 -2.953 1.00 0.00 O ATOM 67 CB TYR A 5 2.107 0.176 -5.521 1.00 0.00 C ATOM 68 CG TYR A 5 1.442 0.202 -6.875 1.00 0.00 C ATOM 69 CD1 TYR A 5 1.683 1.264 -7.755 1.00 0.00 C ATOM 70 CD2 TYR A 5 0.586 -0.840 -7.255 1.00 0.00 C ATOM 71 CE1 TYR A 5 1.069 1.285 -9.013 1.00 0.00 C ATOM 72 CE2 TYR A 5 -0.030 -0.819 -8.512 1.00 0.00 C ATOM 73 CZ TYR A 5 0.212 0.243 -9.391 1.00 0.00 C ATOM 74 OH TYR A 5 -0.394 0.264 -10.630 1.00 0.00 O ATOM 0 H TYR A 5 2.601 2.668 -5.339 1.00 0.00 H new ATOM 0 HA TYR A 5 0.298 0.886 -4.517 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.149 0.484 -5.611 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.108 -0.840 -5.125 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.343 2.068 -7.463 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.401 -1.660 -6.577 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.256 2.104 -9.692 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.691 -1.622 -8.803 1.00 0.00 H new ATOM 0 HH TYR A 5 0.183 0.734 -11.268 1.00 0.00 H new ATOM 84 N PRO A 6 1.032 1.065 -2.187 1.00 0.00 N ATOM 85 CA PRO A 6 1.435 0.948 -0.763 1.00 0.00 C ATOM 86 C PRO A 6 1.830 -0.494 -0.435 1.00 0.00 C ATOM 87 O PRO A 6 1.217 -1.435 -0.894 1.00 0.00 O ATOM 88 CB PRO A 6 0.177 1.357 0.000 1.00 0.00 C ATOM 89 CG PRO A 6 -0.951 1.085 -0.944 1.00 0.00 C ATOM 90 CD PRO A 6 -0.411 1.287 -2.337 1.00 0.00 C ATOM 0 HA PRO A 6 2.299 1.562 -0.510 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.069 0.783 0.920 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.211 2.409 0.283 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.324 0.069 -0.818 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.787 1.758 -0.752 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.853 0.584 -3.043 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.625 2.289 -2.708 1.00 0.00 H new ATOM 98 N VAL A 7 2.848 -0.674 0.359 1.00 0.00 N ATOM 99 CA VAL A 7 3.277 -2.057 0.715 1.00 0.00 C ATOM 100 C VAL A 7 2.965 -2.344 2.184 1.00 0.00 C ATOM 101 O VAL A 7 2.292 -1.580 2.846 1.00 0.00 O ATOM 102 CB VAL A 7 4.786 -2.092 0.463 1.00 0.00 C ATOM 103 CG1 VAL A 7 5.046 -2.157 -1.043 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.432 -0.830 1.037 1.00 0.00 C ATOM 0 H VAL A 7 3.401 0.074 0.777 1.00 0.00 H new ATOM 0 HA VAL A 7 2.756 -2.813 0.127 1.00 0.00 H new ATOM 0 HB VAL A 7 5.215 -2.969 0.947 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.120 -2.182 -1.226 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.587 -3.057 -1.453 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.616 -1.279 -1.525 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.507 -0.857 0.856 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.005 0.049 0.554 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.245 -0.781 2.110 1.00 0.00 H new ATOM 114 N ASP A 8 3.441 -3.444 2.697 1.00 0.00 N ATOM 115 CA ASP A 8 3.165 -3.786 4.121 1.00 0.00 C ATOM 116 C ASP A 8 3.798 -2.753 5.058 1.00 0.00 C ATOM 117 O ASP A 8 3.854 -1.577 4.756 1.00 0.00 O ATOM 118 CB ASP A 8 3.801 -5.160 4.328 1.00 0.00 C ATOM 119 CG ASP A 8 2.946 -5.979 5.297 1.00 0.00 C ATOM 120 OD1 ASP A 8 1.780 -5.654 5.445 1.00 0.00 O ATOM 121 OD2 ASP A 8 3.472 -6.915 5.874 1.00 0.00 O ATOM 0 H ASP A 8 4.010 -4.122 2.191 1.00 0.00 H new ATOM 0 HA ASP A 8 2.097 -3.791 4.340 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.887 -5.680 3.374 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.811 -5.049 4.723 1.00 0.00 H new ATOM 126 N TYR A 9 4.266 -3.186 6.196 1.00 0.00 N ATOM 127 CA TYR A 9 4.887 -2.235 7.162 1.00 0.00 C ATOM 128 C TYR A 9 6.371 -2.031 6.841 1.00 0.00 C ATOM 129 O TYR A 9 6.858 -0.918 6.795 1.00 0.00 O ATOM 130 CB TYR A 9 4.725 -2.902 8.529 1.00 0.00 C ATOM 131 CG TYR A 9 3.465 -2.398 9.191 1.00 0.00 C ATOM 132 CD1 TYR A 9 2.227 -2.552 8.554 1.00 0.00 C ATOM 133 CD2 TYR A 9 3.535 -1.778 10.443 1.00 0.00 C ATOM 134 CE1 TYR A 9 1.060 -2.084 9.170 1.00 0.00 C ATOM 135 CE2 TYR A 9 2.369 -1.310 11.059 1.00 0.00 C ATOM 136 CZ TYR A 9 1.132 -1.463 10.423 1.00 0.00 C ATOM 137 OH TYR A 9 -0.018 -1.003 11.031 1.00 0.00 O ATOM 0 H TYR A 9 4.245 -4.160 6.500 1.00 0.00 H new ATOM 0 HA TYR A 9 4.420 -1.251 7.124 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.679 -3.985 8.414 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.590 -2.684 9.156 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.173 -3.032 7.588 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.489 -1.660 10.934 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.105 -2.202 8.679 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.424 -0.831 12.025 1.00 0.00 H new ATOM 0 HH TYR A 9 0.208 -0.600 11.895 1.00 0.00 H new ATOM 147 N TRP A 10 7.097 -3.094 6.625 1.00 0.00 N ATOM 148 CA TRP A 10 8.550 -2.953 6.316 1.00 0.00 C ATOM 149 C TRP A 10 8.869 -3.557 4.946 1.00 0.00 C ATOM 150 O TRP A 10 9.997 -3.901 4.658 1.00 0.00 O ATOM 151 CB TRP A 10 9.271 -3.728 7.423 1.00 0.00 C ATOM 152 CG TRP A 10 8.657 -3.405 8.748 1.00 0.00 C ATOM 153 CD1 TRP A 10 8.831 -2.245 9.424 1.00 0.00 C ATOM 154 CD2 TRP A 10 7.776 -4.228 9.566 1.00 0.00 C ATOM 155 NE1 TRP A 10 8.113 -2.305 10.606 1.00 0.00 N ATOM 156 CE2 TRP A 10 7.445 -3.508 10.737 1.00 0.00 C ATOM 157 CE3 TRP A 10 7.238 -5.517 9.404 1.00 0.00 C ATOM 158 CZ2 TRP A 10 6.609 -4.049 11.716 1.00 0.00 C ATOM 159 CZ3 TRP A 10 6.397 -6.065 10.386 1.00 0.00 C ATOM 160 CH2 TRP A 10 6.083 -5.332 11.540 1.00 0.00 C ATOM 0 H TRP A 10 6.749 -4.052 6.649 1.00 0.00 H new ATOM 0 HA TRP A 10 8.859 -1.908 6.279 1.00 0.00 H new ATOM 0 HB2 TRP A 10 9.205 -4.799 7.232 1.00 0.00 H new ATOM 0 HB3 TRP A 10 10.330 -3.470 7.430 1.00 0.00 H new ATOM 0 HD1 TRP A 10 9.432 -1.410 9.095 1.00 0.00 H new ATOM 0 HE1 TRP A 10 8.081 -1.554 11.295 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.473 -6.089 8.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 6.371 -3.480 12.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.990 -7.056 10.252 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.435 -5.759 12.292 1.00 0.00 H new ATOM 171 N ASN A 11 7.886 -3.692 4.099 1.00 0.00 N ATOM 172 CA ASN A 11 8.139 -4.274 2.751 1.00 0.00 C ATOM 173 C ASN A 11 8.748 -5.673 2.886 1.00 0.00 C ATOM 174 O ASN A 11 9.285 -6.220 1.943 1.00 0.00 O ATOM 175 CB ASN A 11 9.137 -3.322 2.093 1.00 0.00 C ATOM 176 CG ASN A 11 8.564 -1.903 2.092 1.00 0.00 C ATOM 177 OD1 ASN A 11 7.732 -1.572 2.912 1.00 0.00 O ATOM 178 ND2 ASN A 11 8.980 -1.046 1.200 1.00 0.00 N ATOM 0 H ASN A 11 6.919 -3.425 4.282 1.00 0.00 H new ATOM 0 HA ASN A 11 7.224 -4.378 2.167 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.085 -3.343 2.631 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.343 -3.643 1.072 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.606 -0.097 1.191 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.679 -1.325 0.512 1.00 0.00 H new ATOM 185 N CYS A 12 8.672 -6.254 4.052 1.00 0.00 N ATOM 186 CA CYS A 12 9.252 -7.615 4.246 1.00 0.00 C ATOM 187 C CYS A 12 8.249 -8.689 3.822 1.00 0.00 C ATOM 188 O CYS A 12 8.555 -9.561 3.033 1.00 0.00 O ATOM 189 CB CYS A 12 9.543 -7.711 5.744 1.00 0.00 C ATOM 190 SG CYS A 12 10.963 -8.799 6.015 1.00 0.00 S ATOM 0 H CYS A 12 8.234 -5.847 4.878 1.00 0.00 H new ATOM 0 HA CYS A 12 10.148 -7.769 3.645 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.748 -6.720 6.150 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.670 -8.097 6.271 1.00 0.00 H new ATOM 195 N LYS A 13 7.058 -8.635 4.342 1.00 0.00 N ATOM 196 CA LYS A 13 6.037 -9.656 3.971 1.00 0.00 C ATOM 197 C LYS A 13 5.743 -9.593 2.470 1.00 0.00 C ATOM 198 O LYS A 13 5.794 -10.590 1.777 1.00 0.00 O ATOM 199 CB LYS A 13 4.791 -9.289 4.778 1.00 0.00 C ATOM 200 CG LYS A 13 4.340 -10.498 5.602 1.00 0.00 C ATOM 201 CD LYS A 13 5.359 -10.772 6.710 1.00 0.00 C ATOM 202 CE LYS A 13 4.980 -12.062 7.440 1.00 0.00 C ATOM 203 NZ LYS A 13 6.278 -12.664 7.857 1.00 0.00 N ATOM 0 H LYS A 13 6.745 -7.929 5.008 1.00 0.00 H new ATOM 0 HA LYS A 13 6.375 -10.670 4.185 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.006 -8.447 5.436 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.991 -8.974 4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.358 -10.310 6.036 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.242 -11.373 4.959 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.359 -10.861 6.286 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.384 -9.938 7.411 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.345 -11.856 8.302 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.424 -12.736 6.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.101 -13.554 8.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.858 -12.855 7.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.782 -12.003 8.482 1.00 0.00 H new ATOM 217 N ARG A 14 5.435 -8.430 1.961 1.00 0.00 N ATOM 218 CA ARG A 14 5.138 -8.311 0.503 1.00 0.00 C ATOM 219 C ARG A 14 4.725 -6.879 0.155 1.00 0.00 C ATOM 220 O ARG A 14 5.014 -5.944 0.875 1.00 0.00 O ATOM 221 CB ARG A 14 3.976 -9.275 0.258 1.00 0.00 C ATOM 222 CG ARG A 14 4.471 -10.481 -0.542 1.00 0.00 C ATOM 223 CD ARG A 14 3.492 -10.772 -1.681 1.00 0.00 C ATOM 224 NE ARG A 14 4.207 -11.732 -2.567 1.00 0.00 N ATOM 225 CZ ARG A 14 5.037 -11.290 -3.471 1.00 0.00 C ATOM 226 NH1 ARG A 14 4.653 -10.375 -4.319 1.00 0.00 N ATOM 227 NH2 ARG A 14 6.250 -11.765 -3.532 1.00 0.00 N ATOM 0 H ARG A 14 5.376 -7.560 2.489 1.00 0.00 H new ATOM 0 HA ARG A 14 6.006 -8.547 -0.113 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.556 -9.604 1.209 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.178 -8.768 -0.285 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.465 -10.282 -0.944 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.559 -11.351 0.108 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.563 -11.200 -1.304 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.228 -9.861 -2.218 1.00 0.00 H new ATOM 0 HE ARG A 14 4.048 -12.735 -2.467 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.703 -10.005 -4.275 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.303 -10.030 -5.026 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.550 -12.483 -2.872 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.898 -11.419 -4.239 1.00 0.00 H new ATOM 241 N ILE A 15 4.040 -6.705 -0.943 1.00 0.00 N ATOM 242 CA ILE A 15 3.593 -5.340 -1.344 1.00 0.00 C ATOM 243 C ILE A 15 2.064 -5.304 -1.417 1.00 0.00 C ATOM 244 O ILE A 15 1.451 -4.254 -1.402 1.00 0.00 O ATOM 245 CB ILE A 15 4.207 -5.092 -2.727 1.00 0.00 C ATOM 246 CG1 ILE A 15 4.128 -6.375 -3.573 1.00 0.00 C ATOM 247 CG2 ILE A 15 5.668 -4.654 -2.569 1.00 0.00 C ATOM 248 CD1 ILE A 15 5.308 -7.302 -3.253 1.00 0.00 C ATOM 0 H ILE A 15 3.770 -7.453 -1.582 1.00 0.00 H new ATOM 0 HA ILE A 15 3.905 -4.576 -0.632 1.00 0.00 H new ATOM 0 HB ILE A 15 3.650 -4.303 -3.233 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.188 -6.891 -3.375 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.135 -6.120 -4.633 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.103 -4.478 -3.553 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.711 -3.736 -1.983 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.229 -5.437 -2.058 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.237 -8.205 -3.860 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.244 -6.789 -3.474 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.283 -7.572 -2.197 1.00 0.00 H new ATOM 260 N CYS A 16 1.448 -6.451 -1.495 1.00 0.00 N ATOM 261 CA CYS A 16 -0.040 -6.509 -1.562 1.00 0.00 C ATOM 262 C CYS A 16 -0.574 -7.548 -0.573 1.00 0.00 C ATOM 263 O CYS A 16 -0.373 -8.735 -0.739 1.00 0.00 O ATOM 264 CB CYS A 16 -0.352 -6.934 -2.993 1.00 0.00 C ATOM 265 SG CYS A 16 -1.935 -6.225 -3.510 1.00 0.00 S ATOM 0 H CYS A 16 1.915 -7.358 -1.515 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.502 -5.556 -1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.442 -6.602 -3.662 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.391 -8.021 -3.059 1.00 0.00 H new ATOM 270 N TRP A 17 -1.253 -7.114 0.452 1.00 0.00 N ATOM 271 CA TRP A 17 -1.799 -8.081 1.445 1.00 0.00 C ATOM 272 C TRP A 17 -2.568 -9.195 0.729 1.00 0.00 C ATOM 273 O TRP A 17 -2.930 -9.069 -0.425 1.00 0.00 O ATOM 274 CB TRP A 17 -2.745 -7.259 2.320 1.00 0.00 C ATOM 275 CG TRP A 17 -2.334 -7.382 3.751 1.00 0.00 C ATOM 276 CD1 TRP A 17 -1.962 -8.533 4.357 1.00 0.00 C ATOM 277 CD2 TRP A 17 -2.249 -6.340 4.764 1.00 0.00 C ATOM 278 NE1 TRP A 17 -1.654 -8.262 5.679 1.00 0.00 N ATOM 279 CE2 TRP A 17 -1.817 -6.924 5.977 1.00 0.00 C ATOM 280 CE3 TRP A 17 -2.505 -4.957 4.747 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -1.642 -6.163 7.133 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -2.331 -4.187 5.909 1.00 0.00 C ATOM 283 CH2 TRP A 17 -1.900 -4.789 7.099 1.00 0.00 C ATOM 0 H TRP A 17 -1.453 -6.133 0.645 1.00 0.00 H new ATOM 0 HA TRP A 17 -1.013 -8.559 2.030 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -2.724 -6.213 2.013 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.770 -7.608 2.194 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -1.913 -9.504 3.886 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -1.345 -8.965 6.351 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -2.837 -4.484 3.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -1.310 -6.632 8.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.530 -3.126 5.885 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.767 -4.192 7.989 1.00 0.00 H new ATOM 294 N TYR A 18 -2.824 -10.281 1.405 1.00 0.00 N ATOM 295 CA TYR A 18 -3.573 -11.399 0.763 1.00 0.00 C ATOM 296 C TYR A 18 -5.073 -11.094 0.767 1.00 0.00 C ATOM 297 O TYR A 18 -5.821 -11.589 -0.052 1.00 0.00 O ATOM 298 CB TYR A 18 -3.271 -12.624 1.627 1.00 0.00 C ATOM 299 CG TYR A 18 -3.111 -13.838 0.742 1.00 0.00 C ATOM 300 CD1 TYR A 18 -4.220 -14.365 0.071 1.00 0.00 C ATOM 301 CD2 TYR A 18 -1.855 -14.438 0.596 1.00 0.00 C ATOM 302 CE1 TYR A 18 -4.072 -15.491 -0.748 1.00 0.00 C ATOM 303 CE2 TYR A 18 -1.707 -15.563 -0.223 1.00 0.00 C ATOM 304 CZ TYR A 18 -2.815 -16.090 -0.894 1.00 0.00 C ATOM 305 OH TYR A 18 -2.670 -17.201 -1.701 1.00 0.00 O ATOM 0 H TYR A 18 -2.547 -10.443 2.373 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.281 -11.553 -0.276 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.361 -12.459 2.205 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.078 -12.786 2.342 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -5.190 -13.903 0.185 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.000 -14.033 1.116 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.927 -15.897 -1.267 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.737 -16.024 -0.337 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.734 -17.491 -1.693 1.00 0.00 H new ATOM 315 N ASN A 19 -5.517 -10.276 1.684 1.00 0.00 N ATOM 316 CA ASN A 19 -6.967 -9.934 1.741 1.00 0.00 C ATOM 317 C ASN A 19 -7.277 -8.798 0.763 1.00 0.00 C ATOM 318 O ASN A 19 -6.470 -7.918 0.544 1.00 0.00 O ATOM 319 CB ASN A 19 -7.213 -9.485 3.183 1.00 0.00 C ATOM 320 CG ASN A 19 -8.196 -10.445 3.855 1.00 0.00 C ATOM 321 OD1 ASN A 19 -7.812 -11.245 4.685 1.00 0.00 O ATOM 322 ND2 ASN A 19 -9.459 -10.399 3.530 1.00 0.00 N ATOM 0 H ASN A 19 -4.938 -9.830 2.396 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.603 -10.775 1.464 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.273 -9.465 3.734 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.612 -8.471 3.196 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.123 -11.034 3.973 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.782 -9.728 2.833 1.00 0.00 H new ATOM 329 N ASN A 20 -8.439 -8.812 0.171 1.00 0.00 N ATOM 330 CA ASN A 20 -8.795 -7.734 -0.795 1.00 0.00 C ATOM 331 C ASN A 20 -9.258 -6.480 -0.049 1.00 0.00 C ATOM 332 O ASN A 20 -9.729 -5.531 -0.644 1.00 0.00 O ATOM 333 CB ASN A 20 -9.936 -8.313 -1.634 1.00 0.00 C ATOM 334 CG ASN A 20 -11.038 -8.831 -0.709 1.00 0.00 C ATOM 335 OD1 ASN A 20 -11.672 -8.064 -0.011 1.00 0.00 O ATOM 336 ND2 ASN A 20 -11.295 -10.110 -0.672 1.00 0.00 N ATOM 0 H ASN A 20 -9.157 -9.522 0.314 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.946 -7.438 -1.411 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.336 -7.549 -2.300 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.565 -9.122 -2.263 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.028 -10.465 -0.058 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.763 -10.754 -1.257 1.00 0.00 H new ATOM 343 N LYS A 21 -9.134 -6.468 1.250 1.00 0.00 N ATOM 344 CA LYS A 21 -9.573 -5.272 2.026 1.00 0.00 C ATOM 345 C LYS A 21 -8.487 -4.831 3.015 1.00 0.00 C ATOM 346 O LYS A 21 -8.495 -3.716 3.498 1.00 0.00 O ATOM 347 CB LYS A 21 -10.824 -5.725 2.777 1.00 0.00 C ATOM 348 CG LYS A 21 -11.337 -4.578 3.650 1.00 0.00 C ATOM 349 CD LYS A 21 -12.403 -5.106 4.612 1.00 0.00 C ATOM 350 CE LYS A 21 -13.709 -5.338 3.851 1.00 0.00 C ATOM 351 NZ LYS A 21 -14.583 -6.078 4.803 1.00 0.00 N ATOM 0 H LYS A 21 -8.749 -7.231 1.807 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.766 -4.418 1.377 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.595 -6.031 2.070 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.596 -6.593 3.395 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.513 -4.137 4.210 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.755 -3.790 3.024 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.066 -6.036 5.069 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.563 -4.393 5.421 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.163 -4.394 3.550 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.539 -5.914 2.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.499 -6.274 4.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.128 -6.975 5.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.733 -5.502 5.656 1.00 0.00 H new ATOM 365 N TYR A 22 -7.555 -5.690 3.326 1.00 0.00 N ATOM 366 CA TYR A 22 -6.482 -5.306 4.288 1.00 0.00 C ATOM 367 C TYR A 22 -5.692 -4.109 3.752 1.00 0.00 C ATOM 368 O TYR A 22 -4.947 -3.473 4.471 1.00 0.00 O ATOM 369 CB TYR A 22 -5.583 -6.538 4.397 1.00 0.00 C ATOM 370 CG TYR A 22 -5.513 -6.988 5.838 1.00 0.00 C ATOM 371 CD1 TYR A 22 -5.542 -6.042 6.870 1.00 0.00 C ATOM 372 CD2 TYR A 22 -5.421 -8.352 6.142 1.00 0.00 C ATOM 373 CE1 TYR A 22 -5.481 -6.459 8.204 1.00 0.00 C ATOM 374 CE2 TYR A 22 -5.359 -8.768 7.478 1.00 0.00 C ATOM 375 CZ TYR A 22 -5.389 -7.822 8.508 1.00 0.00 C ATOM 376 OH TYR A 22 -5.328 -8.232 9.824 1.00 0.00 O ATOM 0 H TYR A 22 -7.490 -6.639 2.957 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.885 -5.011 5.257 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.973 -7.342 3.773 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.584 -6.305 4.029 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.611 -4.990 6.636 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.398 -9.083 5.347 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.505 -5.729 8.999 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.288 -9.820 7.713 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.268 -9.210 9.860 1.00 0.00 H new ATOM 386 N CYS A 23 -5.848 -3.795 2.495 1.00 0.00 N ATOM 387 CA CYS A 23 -5.104 -2.637 1.921 1.00 0.00 C ATOM 388 C CYS A 23 -6.039 -1.435 1.760 1.00 0.00 C ATOM 389 O CYS A 23 -5.622 -0.298 1.844 1.00 0.00 O ATOM 390 CB CYS A 23 -4.605 -3.121 0.559 1.00 0.00 C ATOM 391 SG CYS A 23 -2.840 -2.750 0.397 1.00 0.00 S ATOM 0 H CYS A 23 -6.457 -4.288 1.842 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.283 -2.314 2.561 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.773 -4.193 0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.165 -2.634 -0.240 1.00 0.00 H new ATOM 396 N ASN A 24 -7.302 -1.677 1.538 1.00 0.00 N ATOM 397 CA ASN A 24 -8.264 -0.548 1.385 1.00 0.00 C ATOM 398 C ASN A 24 -8.513 0.102 2.748 1.00 0.00 C ATOM 399 O ASN A 24 -8.377 1.297 2.910 1.00 0.00 O ATOM 400 CB ASN A 24 -9.547 -1.193 0.858 1.00 0.00 C ATOM 401 CG ASN A 24 -10.554 -0.103 0.488 1.00 0.00 C ATOM 402 OD1 ASN A 24 -10.526 0.980 1.042 1.00 0.00 O ATOM 403 ND2 ASN A 24 -11.449 -0.342 -0.430 1.00 0.00 N ATOM 0 H ASN A 24 -7.710 -2.608 1.456 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.896 0.230 0.716 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.325 -1.808 -0.014 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.972 -1.853 1.614 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.125 0.379 -0.683 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.473 -1.250 -0.895 1.00 0.00 H new ATOM 410 N ASP A 25 -8.871 -0.679 3.732 1.00 0.00 N ATOM 411 CA ASP A 25 -9.120 -0.105 5.086 1.00 0.00 C ATOM 412 C ASP A 25 -7.895 0.686 5.550 1.00 0.00 C ATOM 413 O ASP A 25 -8.009 1.761 6.102 1.00 0.00 O ATOM 414 CB ASP A 25 -9.354 -1.312 5.995 1.00 0.00 C ATOM 415 CG ASP A 25 -10.062 -0.859 7.274 1.00 0.00 C ATOM 416 OD1 ASP A 25 -11.207 -0.453 7.180 1.00 0.00 O ATOM 417 OD2 ASP A 25 -9.443 -0.924 8.324 1.00 0.00 O ATOM 0 H ASP A 25 -9.002 -1.688 3.657 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.968 0.580 5.096 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.957 -2.058 5.478 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.403 -1.785 6.241 1.00 0.00 H new ATOM 422 N LEU A 26 -6.721 0.160 5.326 1.00 0.00 N ATOM 423 CA LEU A 26 -5.488 0.880 5.747 1.00 0.00 C ATOM 424 C LEU A 26 -5.254 2.077 4.818 1.00 0.00 C ATOM 425 O LEU A 26 -4.896 3.154 5.253 1.00 0.00 O ATOM 426 CB LEU A 26 -4.370 -0.177 5.640 1.00 0.00 C ATOM 427 CG LEU A 26 -3.195 0.342 4.803 1.00 0.00 C ATOM 428 CD1 LEU A 26 -2.534 1.521 5.520 1.00 0.00 C ATOM 429 CD2 LEU A 26 -2.170 -0.778 4.613 1.00 0.00 C ATOM 0 H LEU A 26 -6.564 -0.738 4.869 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.540 1.289 6.756 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.020 -0.442 6.638 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.767 -1.086 5.189 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.562 0.670 3.830 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.699 1.888 4.923 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.263 2.320 5.654 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.168 1.196 6.494 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.334 -0.409 4.018 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.805 -1.106 5.586 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.639 -1.617 4.099 1.00 0.00 H new ATOM 441 N CYS A 27 -5.457 1.893 3.545 1.00 0.00 N ATOM 442 CA CYS A 27 -5.253 3.017 2.592 1.00 0.00 C ATOM 443 C CYS A 27 -6.200 4.166 2.942 1.00 0.00 C ATOM 444 O CYS A 27 -5.834 5.322 2.891 1.00 0.00 O ATOM 445 CB CYS A 27 -5.582 2.432 1.218 1.00 0.00 C ATOM 446 SG CYS A 27 -4.062 1.791 0.466 1.00 0.00 S ATOM 0 H CYS A 27 -5.755 1.013 3.123 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.241 3.420 2.622 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.318 1.634 1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.024 3.197 0.580 1.00 0.00 H new ATOM 451 N LYS A 28 -7.413 3.853 3.309 1.00 0.00 N ATOM 452 CA LYS A 28 -8.380 4.925 3.676 1.00 0.00 C ATOM 453 C LYS A 28 -7.854 5.698 4.885 1.00 0.00 C ATOM 454 O LYS A 28 -8.108 6.874 5.042 1.00 0.00 O ATOM 455 CB LYS A 28 -9.676 4.195 4.031 1.00 0.00 C ATOM 456 CG LYS A 28 -10.092 3.291 2.869 1.00 0.00 C ATOM 457 CD LYS A 28 -11.184 3.983 2.051 1.00 0.00 C ATOM 458 CE LYS A 28 -12.543 3.366 2.388 1.00 0.00 C ATOM 459 NZ LYS A 28 -12.700 3.559 3.856 1.00 0.00 N ATOM 0 H LYS A 28 -7.775 2.902 3.370 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.531 5.643 2.870 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.535 3.601 4.934 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.465 4.916 4.244 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.231 3.074 2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.457 2.337 3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.194 5.051 2.268 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.978 3.876 0.986 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.346 3.856 1.837 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.573 2.309 2.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.677 3.334 4.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.043 2.930 4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.490 4.548 4.101 1.00 0.00 H new ATOM 473 N GLY A 29 -7.110 5.045 5.734 1.00 0.00 N ATOM 474 CA GLY A 29 -6.553 5.747 6.923 1.00 0.00 C ATOM 475 C GLY A 29 -5.677 6.895 6.430 1.00 0.00 C ATOM 476 O GLY A 29 -5.602 7.945 7.037 1.00 0.00 O ATOM 0 H GLY A 29 -6.864 4.058 5.656 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.358 6.126 7.553 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.969 5.058 7.533 1.00 0.00 H new ATOM 480 N LEU A 30 -5.021 6.699 5.318 1.00 0.00 N ATOM 481 CA LEU A 30 -4.153 7.772 4.758 1.00 0.00 C ATOM 482 C LEU A 30 -4.949 8.612 3.755 1.00 0.00 C ATOM 483 O LEU A 30 -4.392 9.315 2.939 1.00 0.00 O ATOM 484 CB LEU A 30 -3.009 7.035 4.063 1.00 0.00 C ATOM 485 CG LEU A 30 -2.068 6.450 5.116 1.00 0.00 C ATOM 486 CD1 LEU A 30 -1.130 5.436 4.458 1.00 0.00 C ATOM 487 CD2 LEU A 30 -1.242 7.577 5.743 1.00 0.00 C ATOM 0 H LEU A 30 -5.050 5.838 4.772 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.784 8.454 5.524 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.405 6.240 3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.464 7.718 3.412 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.653 5.953 5.890 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.459 5.020 5.210 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.717 4.634 4.011 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.544 5.931 3.684 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.570 7.161 6.494 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.657 8.074 4.969 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.910 8.299 6.213 1.00 0.00 H new ATOM 499 N LYS A 31 -6.254 8.538 3.820 1.00 0.00 N ATOM 500 CA LYS A 31 -7.122 9.325 2.888 1.00 0.00 C ATOM 501 C LYS A 31 -7.148 8.694 1.492 1.00 0.00 C ATOM 502 O LYS A 31 -7.611 9.297 0.545 1.00 0.00 O ATOM 503 CB LYS A 31 -6.508 10.729 2.830 1.00 0.00 C ATOM 504 CG LYS A 31 -7.565 11.730 2.358 1.00 0.00 C ATOM 505 CD LYS A 31 -7.797 12.784 3.444 1.00 0.00 C ATOM 506 CE LYS A 31 -6.571 13.695 3.541 1.00 0.00 C ATOM 507 NZ LYS A 31 -7.025 15.011 3.013 1.00 0.00 N ATOM 0 H LYS A 31 -6.763 7.958 4.488 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.154 9.349 3.238 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.135 11.015 3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.656 10.737 2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.239 12.210 1.435 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.498 11.211 2.135 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.684 13.373 3.210 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.980 12.299 4.403 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.224 13.781 4.571 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.739 13.301 2.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.237 15.689 3.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.343 14.899 2.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.812 15.365 3.593 1.00 0.00 H new ATOM 521 N ALA A 32 -6.668 7.485 1.348 1.00 0.00 N ATOM 522 CA ALA A 32 -6.687 6.843 0.006 1.00 0.00 C ATOM 523 C ALA A 32 -8.011 6.100 -0.193 1.00 0.00 C ATOM 524 O ALA A 32 -8.104 4.905 0.005 1.00 0.00 O ATOM 525 CB ALA A 32 -5.505 5.874 0.019 1.00 0.00 C ATOM 0 H ALA A 32 -6.267 6.921 2.097 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.605 7.562 -0.810 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.448 5.357 -0.939 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.582 6.428 0.188 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.641 5.144 0.817 1.00 0.00 H new ATOM 531 N ASP A 33 -9.036 6.811 -0.573 1.00 0.00 N ATOM 532 CA ASP A 33 -10.368 6.171 -0.777 1.00 0.00 C ATOM 533 C ASP A 33 -10.241 4.876 -1.585 1.00 0.00 C ATOM 534 O ASP A 33 -10.353 3.788 -1.056 1.00 0.00 O ATOM 535 CB ASP A 33 -11.182 7.206 -1.554 1.00 0.00 C ATOM 536 CG ASP A 33 -11.395 8.447 -0.686 1.00 0.00 C ATOM 537 OD1 ASP A 33 -11.770 8.282 0.464 1.00 0.00 O ATOM 538 OD2 ASP A 33 -11.180 9.539 -1.183 1.00 0.00 O ATOM 0 H ASP A 33 -9.009 7.815 -0.752 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.835 5.897 0.169 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.662 7.477 -2.473 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -12.144 6.784 -1.845 1.00 0.00 H new ATOM 543 N SER A 34 -10.026 4.990 -2.864 1.00 0.00 N ATOM 544 CA SER A 34 -9.910 3.770 -3.718 1.00 0.00 C ATOM 545 C SER A 34 -8.617 3.009 -3.414 1.00 0.00 C ATOM 546 O SER A 34 -7.590 3.245 -4.019 1.00 0.00 O ATOM 547 CB SER A 34 -9.893 4.299 -5.151 1.00 0.00 C ATOM 548 OG SER A 34 -10.056 3.214 -6.055 1.00 0.00 O ATOM 0 H SER A 34 -9.925 5.876 -3.359 1.00 0.00 H new ATOM 0 HA SER A 34 -10.727 3.071 -3.542 1.00 0.00 H new ATOM 0 HB2 SER A 34 -10.692 5.027 -5.291 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.953 4.814 -5.349 1.00 0.00 H new ATOM 0 HG SER A 34 -10.047 3.551 -6.975 1.00 0.00 H new ATOM 554 N GLY A 35 -8.660 2.084 -2.491 1.00 0.00 N ATOM 555 CA GLY A 35 -7.437 1.301 -2.167 1.00 0.00 C ATOM 556 C GLY A 35 -7.728 -0.185 -2.377 1.00 0.00 C ATOM 557 O GLY A 35 -8.532 -0.773 -1.682 1.00 0.00 O ATOM 0 H GLY A 35 -9.489 1.839 -1.950 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.609 1.616 -2.802 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.135 1.484 -1.136 1.00 0.00 H new ATOM 561 N TYR A 36 -7.088 -0.799 -3.336 1.00 0.00 N ATOM 562 CA TYR A 36 -7.344 -2.245 -3.588 1.00 0.00 C ATOM 563 C TYR A 36 -6.024 -3.003 -3.746 1.00 0.00 C ATOM 564 O TYR A 36 -5.013 -2.442 -4.120 1.00 0.00 O ATOM 565 CB TYR A 36 -8.142 -2.284 -4.891 1.00 0.00 C ATOM 566 CG TYR A 36 -7.230 -1.961 -6.052 1.00 0.00 C ATOM 567 CD1 TYR A 36 -6.898 -0.631 -6.334 1.00 0.00 C ATOM 568 CD2 TYR A 36 -6.714 -2.993 -6.844 1.00 0.00 C ATOM 569 CE1 TYR A 36 -6.051 -0.332 -7.407 1.00 0.00 C ATOM 570 CE2 TYR A 36 -5.867 -2.696 -7.917 1.00 0.00 C ATOM 571 CZ TYR A 36 -5.535 -1.365 -8.199 1.00 0.00 C ATOM 572 OH TYR A 36 -4.699 -1.072 -9.256 1.00 0.00 O ATOM 0 H TYR A 36 -6.402 -0.363 -3.953 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.880 -2.716 -2.764 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.587 -3.270 -5.028 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -8.962 -1.567 -4.849 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -7.296 0.166 -5.723 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.970 -4.019 -6.627 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.796 0.695 -7.624 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.469 -3.493 -8.528 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.430 -1.903 -9.700 1.00 0.00 H new ATOM 582 N CYS A 37 -6.029 -4.277 -3.467 1.00 0.00 N ATOM 583 CA CYS A 37 -4.780 -5.076 -3.604 1.00 0.00 C ATOM 584 C CYS A 37 -4.876 -6.000 -4.820 1.00 0.00 C ATOM 585 O CYS A 37 -5.729 -6.863 -4.887 1.00 0.00 O ATOM 586 CB CYS A 37 -4.690 -5.892 -2.315 1.00 0.00 C ATOM 587 SG CYS A 37 -2.965 -5.998 -1.786 1.00 0.00 S ATOM 0 H CYS A 37 -6.845 -4.800 -3.150 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.901 -4.449 -3.751 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.292 -5.427 -1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.094 -6.892 -2.476 1.00 0.00 H new ATOM 592 N TRP A 38 -4.012 -5.827 -5.785 1.00 0.00 N ATOM 593 CA TRP A 38 -4.067 -6.702 -6.993 1.00 0.00 C ATOM 594 C TRP A 38 -3.280 -7.992 -6.749 1.00 0.00 C ATOM 595 O TRP A 38 -2.070 -8.024 -6.856 1.00 0.00 O ATOM 596 CB TRP A 38 -3.428 -5.882 -8.114 1.00 0.00 C ATOM 597 CG TRP A 38 -3.928 -6.374 -9.434 1.00 0.00 C ATOM 598 CD1 TRP A 38 -3.194 -7.067 -10.333 1.00 0.00 C ATOM 599 CD2 TRP A 38 -5.257 -6.228 -10.016 1.00 0.00 C ATOM 600 NE1 TRP A 38 -3.984 -7.353 -11.431 1.00 0.00 N ATOM 601 CE2 TRP A 38 -5.263 -6.857 -11.284 1.00 0.00 C ATOM 602 CE3 TRP A 38 -6.443 -5.615 -9.574 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -6.406 -6.880 -12.083 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -7.596 -5.637 -10.377 1.00 0.00 C ATOM 605 CH2 TRP A 38 -7.577 -6.267 -11.628 1.00 0.00 C ATOM 0 H TRP A 38 -3.275 -5.122 -5.790 1.00 0.00 H new ATOM 0 HA TRP A 38 -5.087 -6.996 -7.241 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -3.670 -4.826 -7.991 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -2.342 -5.967 -8.069 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -2.159 -7.351 -10.213 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -3.661 -7.868 -12.250 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -6.468 -5.125 -8.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -6.386 -7.368 -13.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -8.502 -5.165 -10.027 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -8.466 -6.279 -12.241 1.00 0.00 H new ATOM 616 N GLY A 39 -3.960 -9.057 -6.422 1.00 0.00 N ATOM 617 CA GLY A 39 -3.255 -10.345 -6.171 1.00 0.00 C ATOM 618 C GLY A 39 -2.741 -10.915 -7.494 1.00 0.00 C ATOM 619 O GLY A 39 -3.208 -11.932 -7.966 1.00 0.00 O ATOM 0 H GLY A 39 -4.974 -9.090 -6.318 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.424 -10.188 -5.484 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.932 -11.055 -5.696 1.00 0.00 H new ATOM 623 N TRP A 40 -1.780 -10.268 -8.096 1.00 0.00 N ATOM 624 CA TRP A 40 -1.236 -10.777 -9.388 1.00 0.00 C ATOM 625 C TRP A 40 0.175 -10.227 -9.623 1.00 0.00 C ATOM 626 O TRP A 40 1.158 -10.834 -9.248 1.00 0.00 O ATOM 627 CB TRP A 40 -2.202 -10.262 -10.456 1.00 0.00 C ATOM 628 CG TRP A 40 -1.724 -10.677 -11.803 1.00 0.00 C ATOM 629 CD1 TRP A 40 -1.413 -9.836 -12.812 1.00 0.00 C ATOM 630 CD2 TRP A 40 -1.507 -12.023 -12.308 1.00 0.00 C ATOM 631 NE1 TRP A 40 -1.018 -10.581 -13.905 1.00 0.00 N ATOM 632 CE2 TRP A 40 -1.058 -11.936 -13.644 1.00 0.00 C ATOM 633 CE3 TRP A 40 -1.654 -13.297 -11.736 1.00 0.00 C ATOM 634 CZ2 TRP A 40 -0.765 -13.078 -14.392 1.00 0.00 C ATOM 635 CZ3 TRP A 40 -1.361 -14.449 -12.483 1.00 0.00 C ATOM 636 CH2 TRP A 40 -0.917 -14.340 -13.809 1.00 0.00 C ATOM 0 H TRP A 40 -1.349 -9.411 -7.750 1.00 0.00 H new ATOM 0 HA TRP A 40 -1.157 -11.864 -9.403 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -3.202 -10.656 -10.277 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -2.273 -9.176 -10.403 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.465 -8.758 -12.771 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.731 -10.179 -14.797 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -1.994 -13.391 -10.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.424 -12.987 -15.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.478 -15.424 -12.034 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.693 -15.230 -14.379 1.00 0.00 H new ATOM 647 N THR A 41 0.284 -9.082 -10.240 1.00 0.00 N ATOM 648 CA THR A 41 1.630 -8.498 -10.498 1.00 0.00 C ATOM 649 C THR A 41 1.577 -6.973 -10.385 1.00 0.00 C ATOM 650 O THR A 41 2.398 -6.270 -10.940 1.00 0.00 O ATOM 651 CB THR A 41 1.973 -8.916 -11.928 1.00 0.00 C ATOM 652 OG1 THR A 41 0.961 -8.450 -12.809 1.00 0.00 O ATOM 653 CG2 THR A 41 2.063 -10.440 -12.008 1.00 0.00 C ATOM 0 H THR A 41 -0.502 -8.526 -10.577 1.00 0.00 H new ATOM 0 HA THR A 41 2.374 -8.843 -9.780 1.00 0.00 H new ATOM 0 HB THR A 41 2.932 -8.484 -12.215 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.371 -9.194 -13.052 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.308 -10.737 -13.028 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.840 -10.795 -11.331 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.106 -10.876 -11.723 1.00 0.00 H new ATOM 661 N LEU A 42 0.615 -6.454 -9.672 1.00 0.00 N ATOM 662 CA LEU A 42 0.510 -4.973 -9.529 1.00 0.00 C ATOM 663 C LEU A 42 0.589 -4.569 -8.055 1.00 0.00 C ATOM 664 O LEU A 42 0.325 -3.438 -7.700 1.00 0.00 O ATOM 665 CB LEU A 42 -0.859 -4.616 -10.109 1.00 0.00 C ATOM 666 CG LEU A 42 -0.706 -4.205 -11.573 1.00 0.00 C ATOM 667 CD1 LEU A 42 -1.891 -4.740 -12.381 1.00 0.00 C ATOM 668 CD2 LEU A 42 -0.671 -2.679 -11.672 1.00 0.00 C ATOM 0 H LEU A 42 -0.102 -6.990 -9.183 1.00 0.00 H new ATOM 0 HA LEU A 42 1.320 -4.454 -10.040 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.532 -5.469 -10.029 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.306 -3.803 -9.538 1.00 0.00 H new ATOM 0 HG LEU A 42 0.221 -4.618 -11.971 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.782 -4.447 -13.425 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.918 -5.827 -12.311 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.818 -4.327 -11.984 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.562 -2.385 -12.716 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.598 -2.267 -11.274 1.00 0.00 H new ATOM 0 HD23 LEU A 42 0.172 -2.296 -11.097 1.00 0.00 H new ATOM 680 N SER A 43 0.950 -5.478 -7.188 1.00 0.00 N ATOM 681 CA SER A 43 1.039 -5.126 -5.746 1.00 0.00 C ATOM 682 C SER A 43 -0.214 -4.356 -5.317 1.00 0.00 C ATOM 683 O SER A 43 -1.175 -4.252 -6.056 1.00 0.00 O ATOM 684 CB SER A 43 2.276 -4.239 -5.636 1.00 0.00 C ATOM 685 OG SER A 43 3.398 -4.929 -6.170 1.00 0.00 O ATOM 0 H SER A 43 1.185 -6.444 -7.417 1.00 0.00 H new ATOM 0 HA SER A 43 1.109 -6.005 -5.105 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.118 -3.306 -6.176 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.458 -3.977 -4.594 1.00 0.00 H new ATOM 0 HG SER A 43 4.223 -4.515 -5.841 1.00 0.00 H new ATOM 691 N CYS A 44 -0.210 -3.803 -4.133 1.00 0.00 N ATOM 692 CA CYS A 44 -1.400 -3.028 -3.677 1.00 0.00 C ATOM 693 C CYS A 44 -1.387 -1.651 -4.343 1.00 0.00 C ATOM 694 O CYS A 44 -0.343 -1.131 -4.682 1.00 0.00 O ATOM 695 CB CYS A 44 -1.238 -2.898 -2.163 1.00 0.00 C ATOM 696 SG CYS A 44 -2.659 -2.014 -1.476 1.00 0.00 S ATOM 0 H CYS A 44 0.560 -3.854 -3.466 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.343 -3.509 -3.935 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.157 -3.886 -1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.317 -2.364 -1.930 1.00 0.00 H new ATOM 701 N TYR A 45 -2.530 -1.054 -4.549 1.00 0.00 N ATOM 702 CA TYR A 45 -2.545 0.282 -5.208 1.00 0.00 C ATOM 703 C TYR A 45 -3.703 1.143 -4.694 1.00 0.00 C ATOM 704 O TYR A 45 -4.855 0.767 -4.773 1.00 0.00 O ATOM 705 CB TYR A 45 -2.727 -0.020 -6.695 1.00 0.00 C ATOM 706 CG TYR A 45 -2.357 1.197 -7.508 1.00 0.00 C ATOM 707 CD1 TYR A 45 -1.198 1.920 -7.198 1.00 0.00 C ATOM 708 CD2 TYR A 45 -3.171 1.603 -8.571 1.00 0.00 C ATOM 709 CE1 TYR A 45 -0.855 3.048 -7.953 1.00 0.00 C ATOM 710 CE2 TYR A 45 -2.829 2.731 -9.325 1.00 0.00 C ATOM 711 CZ TYR A 45 -1.670 3.453 -9.016 1.00 0.00 C ATOM 712 OH TYR A 45 -1.332 4.565 -9.759 1.00 0.00 O ATOM 0 H TYR A 45 -3.443 -1.429 -4.293 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.633 0.843 -5.002 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.103 -0.866 -6.984 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.760 -0.303 -6.895 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -0.569 1.608 -6.377 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -4.064 1.045 -8.810 1.00 0.00 H new ATOM 0 HE1 TYR A 45 0.039 3.606 -7.715 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -3.459 3.044 -10.145 1.00 0.00 H new ATOM 0 HH TYR A 45 -2.003 4.707 -10.459 1.00 0.00 H new ATOM 722 N CYS A 46 -3.400 2.309 -4.190 1.00 0.00 N ATOM 723 CA CYS A 46 -4.474 3.215 -3.690 1.00 0.00 C ATOM 724 C CYS A 46 -4.275 4.615 -4.278 1.00 0.00 C ATOM 725 O CYS A 46 -3.162 5.078 -4.434 1.00 0.00 O ATOM 726 CB CYS A 46 -4.314 3.249 -2.169 1.00 0.00 C ATOM 727 SG CYS A 46 -4.514 1.583 -1.492 1.00 0.00 S ATOM 0 H CYS A 46 -2.452 2.674 -4.103 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.468 2.872 -3.976 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.332 3.642 -1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.053 3.920 -1.732 1.00 0.00 H new ATOM 732 N GLN A 47 -5.339 5.294 -4.607 1.00 0.00 N ATOM 733 CA GLN A 47 -5.194 6.662 -5.183 1.00 0.00 C ATOM 734 C GLN A 47 -5.836 7.698 -4.255 1.00 0.00 C ATOM 735 O GLN A 47 -6.958 7.540 -3.817 1.00 0.00 O ATOM 736 CB GLN A 47 -5.935 6.610 -6.520 1.00 0.00 C ATOM 737 CG GLN A 47 -5.132 5.776 -7.521 1.00 0.00 C ATOM 738 CD GLN A 47 -5.806 4.416 -7.710 1.00 0.00 C ATOM 739 OE1 GLN A 47 -6.401 3.887 -6.792 1.00 0.00 O ATOM 740 NE2 GLN A 47 -5.739 3.824 -8.872 1.00 0.00 N ATOM 0 H GLN A 47 -6.298 4.964 -4.503 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.150 6.949 -5.306 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.925 6.176 -6.382 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.080 7.619 -6.906 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -5.068 6.298 -8.476 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.112 5.641 -7.162 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -5.240 4.268 -9.643 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.186 2.918 -9.009 1.00 0.00 H new ATOM 749 N GLY A 48 -5.135 8.756 -3.955 1.00 0.00 N ATOM 750 CA GLY A 48 -5.708 9.801 -3.058 1.00 0.00 C ATOM 751 C GLY A 48 -5.061 9.705 -1.676 1.00 0.00 C ATOM 752 O GLY A 48 -5.721 9.819 -0.665 1.00 0.00 O ATOM 0 H GLY A 48 -4.190 8.943 -4.292 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.538 10.791 -3.482 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -6.787 9.671 -2.975 1.00 0.00 H new ATOM 756 N LEU A 49 -3.775 9.504 -1.621 1.00 0.00 N ATOM 757 CA LEU A 49 -3.098 9.409 -0.291 1.00 0.00 C ATOM 758 C LEU A 49 -2.354 10.715 -0.003 1.00 0.00 C ATOM 759 O LEU A 49 -2.450 11.664 -0.756 1.00 0.00 O ATOM 760 CB LEU A 49 -2.094 8.236 -0.361 1.00 0.00 C ATOM 761 CG LEU A 49 -2.169 7.485 -1.700 1.00 0.00 C ATOM 762 CD1 LEU A 49 -1.131 6.363 -1.704 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.564 6.882 -1.880 1.00 0.00 C ATOM 0 H LEU A 49 -3.164 9.402 -2.431 1.00 0.00 H new ATOM 0 HA LEU A 49 -3.825 9.241 0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.083 8.617 -0.216 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.293 7.541 0.455 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.969 8.180 -2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -1.179 5.826 -2.651 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.135 6.788 -1.578 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.337 5.673 -0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.611 6.351 -2.831 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.768 6.187 -1.066 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.308 7.678 -1.872 1.00 0.00 H new ATOM 775 N PRO A 50 -1.634 10.718 1.083 1.00 0.00 N ATOM 776 CA PRO A 50 -0.863 11.908 1.482 1.00 0.00 C ATOM 777 C PRO A 50 0.504 11.891 0.799 1.00 0.00 C ATOM 778 O PRO A 50 0.968 10.860 0.355 1.00 0.00 O ATOM 779 CB PRO A 50 -0.718 11.741 2.989 1.00 0.00 C ATOM 780 CG PRO A 50 -0.834 10.266 3.247 1.00 0.00 C ATOM 781 CD PRO A 50 -1.469 9.621 2.035 1.00 0.00 C ATOM 0 HA PRO A 50 -1.336 12.850 1.206 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.242 12.125 3.335 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.493 12.294 3.521 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.149 9.835 3.435 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.438 10.082 4.135 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -0.836 8.833 1.627 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.427 9.164 2.284 1.00 0.00 H new ATOM 789 N ASP A 51 1.157 13.013 0.712 1.00 0.00 N ATOM 790 CA ASP A 51 2.493 13.034 0.058 1.00 0.00 C ATOM 791 C ASP A 51 3.448 12.103 0.804 1.00 0.00 C ATOM 792 O ASP A 51 4.454 11.673 0.277 1.00 0.00 O ATOM 793 CB ASP A 51 2.960 14.486 0.153 1.00 0.00 C ATOM 794 CG ASP A 51 4.334 14.628 -0.503 1.00 0.00 C ATOM 795 OD1 ASP A 51 4.480 14.179 -1.628 1.00 0.00 O ATOM 796 OD2 ASP A 51 5.217 15.184 0.130 1.00 0.00 O ATOM 0 H ASP A 51 0.827 13.912 1.063 1.00 0.00 H new ATOM 0 HA ASP A 51 2.459 12.692 -0.977 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.242 15.142 -0.339 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.011 14.794 1.197 1.00 0.00 H new ATOM 801 N ASN A 52 3.131 11.778 2.026 1.00 0.00 N ATOM 802 CA ASN A 52 4.010 10.863 2.806 1.00 0.00 C ATOM 803 C ASN A 52 3.434 9.446 2.775 1.00 0.00 C ATOM 804 O ASN A 52 3.722 8.628 3.626 1.00 0.00 O ATOM 805 CB ASN A 52 3.998 11.418 4.230 1.00 0.00 C ATOM 806 CG ASN A 52 5.405 11.338 4.825 1.00 0.00 C ATOM 807 OD1 ASN A 52 6.257 12.145 4.509 1.00 0.00 O ATOM 808 ND2 ASN A 52 5.688 10.393 5.679 1.00 0.00 N ATOM 0 H ASN A 52 2.301 12.107 2.519 1.00 0.00 H new ATOM 0 HA ASN A 52 5.022 10.810 2.404 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.653 12.452 4.225 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.299 10.852 4.846 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.624 10.332 6.081 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.974 9.715 5.945 1.00 0.00 H new ATOM 815 N ALA A 53 2.619 9.152 1.797 1.00 0.00 N ATOM 816 CA ALA A 53 2.019 7.788 1.711 1.00 0.00 C ATOM 817 C ALA A 53 3.120 6.732 1.586 1.00 0.00 C ATOM 818 O ALA A 53 4.081 6.907 0.863 1.00 0.00 O ATOM 819 CB ALA A 53 1.149 7.809 0.452 1.00 0.00 C ATOM 0 H ALA A 53 2.343 9.796 1.055 1.00 0.00 H new ATOM 0 HA ALA A 53 1.439 7.539 2.599 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.674 6.837 0.322 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.382 8.577 0.552 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.771 8.028 -0.416 1.00 0.00 H new ATOM 825 N ARG A 54 2.987 5.636 2.283 1.00 0.00 N ATOM 826 CA ARG A 54 4.025 4.570 2.201 1.00 0.00 C ATOM 827 C ARG A 54 3.855 3.771 0.906 1.00 0.00 C ATOM 828 O ARG A 54 2.775 3.320 0.583 1.00 0.00 O ATOM 829 CB ARG A 54 3.776 3.680 3.420 1.00 0.00 C ATOM 830 CG ARG A 54 5.106 3.118 3.925 1.00 0.00 C ATOM 831 CD ARG A 54 4.852 2.209 5.130 1.00 0.00 C ATOM 832 NE ARG A 54 4.133 1.028 4.576 1.00 0.00 N ATOM 833 CZ ARG A 54 2.828 0.979 4.617 1.00 0.00 C ATOM 834 NH1 ARG A 54 2.209 1.024 5.764 1.00 0.00 N ATOM 835 NH2 ARG A 54 2.145 0.882 3.509 1.00 0.00 N ATOM 0 H ARG A 54 2.205 5.433 2.905 1.00 0.00 H new ATOM 0 HA ARG A 54 5.037 4.975 2.195 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.289 4.254 4.209 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.102 2.865 3.156 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.601 2.558 3.132 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.774 3.932 4.205 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.787 1.914 5.606 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.254 2.716 5.888 1.00 0.00 H new ATOM 0 HE ARG A 54 4.660 0.257 4.165 1.00 0.00 H new ATOM 0 HH11 ARG A 54 2.744 1.097 6.630 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.190 0.986 5.796 1.00 0.00 H new ATOM 0 HH21 ARG A 54 2.630 0.845 2.613 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.126 0.844 3.540 1.00 0.00 H new ATOM 849 N ILE A 55 4.912 3.598 0.157 1.00 0.00 N ATOM 850 CA ILE A 55 4.804 2.833 -1.120 1.00 0.00 C ATOM 851 C ILE A 55 5.967 1.843 -1.226 1.00 0.00 C ATOM 852 O ILE A 55 6.835 1.807 -0.378 1.00 0.00 O ATOM 853 CB ILE A 55 4.899 3.896 -2.218 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.015 5.093 -1.853 1.00 0.00 C ATOM 855 CG2 ILE A 55 4.424 3.312 -3.551 1.00 0.00 C ATOM 856 CD1 ILE A 55 2.544 4.674 -1.891 1.00 0.00 C ATOM 0 H ILE A 55 5.844 3.952 0.374 1.00 0.00 H new ATOM 0 HA ILE A 55 3.882 2.256 -1.191 1.00 0.00 H new ATOM 0 HB ILE A 55 5.936 4.218 -2.310 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.274 5.460 -0.860 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.189 5.912 -2.551 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.494 4.074 -4.328 1.00 0.00 H new ATOM 0 HG22 ILE A 55 5.050 2.461 -3.819 1.00 0.00 H new ATOM 0 HG23 ILE A 55 3.389 2.985 -3.456 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.916 5.526 -1.631 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.290 4.328 -2.893 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.377 3.869 -1.176 1.00 0.00 H new ATOM 868 N LYS A 56 6.000 1.045 -2.261 1.00 0.00 N ATOM 869 CA LYS A 56 7.122 0.072 -2.412 1.00 0.00 C ATOM 870 C LYS A 56 8.423 0.839 -2.662 1.00 0.00 C ATOM 871 O LYS A 56 9.049 0.710 -3.695 1.00 0.00 O ATOM 872 CB LYS A 56 6.752 -0.782 -3.626 1.00 0.00 C ATOM 873 CG LYS A 56 6.451 0.128 -4.818 1.00 0.00 C ATOM 874 CD LYS A 56 6.687 -0.640 -6.120 1.00 0.00 C ATOM 875 CE LYS A 56 8.101 -0.353 -6.633 1.00 0.00 C ATOM 876 NZ LYS A 56 8.438 -1.516 -7.500 1.00 0.00 N ATOM 0 H LYS A 56 5.302 1.025 -3.005 1.00 0.00 H new ATOM 0 HA LYS A 56 7.271 -0.544 -1.525 1.00 0.00 H new ATOM 0 HB2 LYS A 56 7.570 -1.460 -3.870 1.00 0.00 H new ATOM 0 HB3 LYS A 56 5.883 -1.400 -3.398 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.419 0.477 -4.771 1.00 0.00 H new ATOM 0 HG3 LYS A 56 7.088 1.012 -4.784 1.00 0.00 H new ATOM 0 HD2 LYS A 56 6.560 -1.709 -5.952 1.00 0.00 H new ATOM 0 HD3 LYS A 56 5.951 -0.345 -6.867 1.00 0.00 H new ATOM 0 HE2 LYS A 56 8.136 0.581 -7.194 1.00 0.00 H new ATOM 0 HE3 LYS A 56 8.808 -0.256 -5.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 9.394 -1.393 -7.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 8.403 -2.390 -6.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 7.752 -1.578 -8.279 1.00 0.00 H new ATOM 890 N ARG A 57 8.818 1.649 -1.721 1.00 0.00 N ATOM 891 CA ARG A 57 10.061 2.451 -1.880 1.00 0.00 C ATOM 892 C ARG A 57 11.283 1.652 -1.416 1.00 0.00 C ATOM 893 O ARG A 57 12.392 1.889 -1.849 1.00 0.00 O ATOM 894 CB ARG A 57 9.834 3.669 -0.983 1.00 0.00 C ATOM 895 CG ARG A 57 11.110 4.502 -0.907 1.00 0.00 C ATOM 896 CD ARG A 57 10.745 5.979 -0.746 1.00 0.00 C ATOM 897 NE ARG A 57 9.842 6.276 -1.892 1.00 0.00 N ATOM 898 CZ ARG A 57 10.343 6.635 -3.041 1.00 0.00 C ATOM 899 NH1 ARG A 57 11.619 6.482 -3.271 1.00 0.00 N ATOM 900 NH2 ARG A 57 9.569 7.143 -3.961 1.00 0.00 N ATOM 0 H ARG A 57 8.327 1.791 -0.839 1.00 0.00 H new ATOM 0 HA ARG A 57 10.255 2.726 -2.917 1.00 0.00 H new ATOM 0 HB2 ARG A 57 9.017 4.274 -1.376 1.00 0.00 H new ATOM 0 HB3 ARG A 57 9.540 3.346 0.016 1.00 0.00 H new ATOM 0 HG2 ARG A 57 11.722 4.174 -0.067 1.00 0.00 H new ATOM 0 HG3 ARG A 57 11.705 4.359 -1.809 1.00 0.00 H new ATOM 0 HD2 ARG A 57 10.248 6.162 0.207 1.00 0.00 H new ATOM 0 HD3 ARG A 57 11.633 6.610 -0.768 1.00 0.00 H new ATOM 0 HE ARG A 57 8.831 6.199 -1.778 1.00 0.00 H new ATOM 0 HH11 ARG A 57 12.222 6.082 -2.552 1.00 0.00 H new ATOM 0 HH12 ARG A 57 12.012 6.762 -4.169 1.00 0.00 H new ATOM 0 HH21 ARG A 57 8.572 7.259 -3.781 1.00 0.00 H new ATOM 0 HH22 ARG A 57 9.961 7.424 -4.860 1.00 0.00 H new ATOM 914 N SER A 58 11.089 0.705 -0.538 1.00 0.00 N ATOM 915 CA SER A 58 12.242 -0.108 -0.051 1.00 0.00 C ATOM 916 C SER A 58 11.983 -1.596 -0.307 1.00 0.00 C ATOM 917 O SER A 58 10.863 -2.012 -0.527 1.00 0.00 O ATOM 918 CB SER A 58 12.321 0.174 1.448 1.00 0.00 C ATOM 919 OG SER A 58 13.039 1.382 1.662 1.00 0.00 O ATOM 0 H SER A 58 10.184 0.459 -0.137 1.00 0.00 H new ATOM 0 HA SER A 58 13.172 0.145 -0.561 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.318 0.254 1.868 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.816 -0.652 1.959 1.00 0.00 H new ATOM 0 HG SER A 58 13.090 1.566 2.623 1.00 0.00 H new ATOM 925 N GLY A 59 13.010 -2.402 -0.279 1.00 0.00 N ATOM 926 CA GLY A 59 12.817 -3.861 -0.521 1.00 0.00 C ATOM 927 C GLY A 59 13.796 -4.660 0.341 1.00 0.00 C ATOM 928 O GLY A 59 13.999 -5.840 0.133 1.00 0.00 O ATOM 0 H GLY A 59 13.972 -2.114 -0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 59 11.792 -4.146 -0.284 1.00 0.00 H new ATOM 0 HA3 GLY A 59 12.976 -4.089 -1.575 1.00 0.00 H new ATOM 932 N ARG A 60 14.407 -4.031 1.308 1.00 0.00 N ATOM 933 CA ARG A 60 15.370 -4.765 2.178 1.00 0.00 C ATOM 934 C ARG A 60 14.757 -5.008 3.556 1.00 0.00 C ATOM 935 O ARG A 60 15.410 -4.879 4.569 1.00 0.00 O ATOM 936 CB ARG A 60 16.595 -3.855 2.282 1.00 0.00 C ATOM 937 CG ARG A 60 17.285 -3.771 0.920 1.00 0.00 C ATOM 938 CD ARG A 60 17.299 -2.316 0.444 1.00 0.00 C ATOM 939 NE ARG A 60 18.283 -1.632 1.327 1.00 0.00 N ATOM 940 CZ ARG A 60 18.951 -0.602 0.886 1.00 0.00 C ATOM 941 NH1 ARG A 60 18.317 0.410 0.360 1.00 0.00 N ATOM 942 NH2 ARG A 60 20.253 -0.585 0.971 1.00 0.00 N ATOM 0 H ARG A 60 14.282 -3.044 1.533 1.00 0.00 H new ATOM 0 HA ARG A 60 15.629 -5.742 1.771 1.00 0.00 H new ATOM 0 HB2 ARG A 60 16.295 -2.860 2.612 1.00 0.00 H new ATOM 0 HB3 ARG A 60 17.287 -4.243 3.029 1.00 0.00 H new ATOM 0 HG2 ARG A 60 18.304 -4.151 0.993 1.00 0.00 H new ATOM 0 HG3 ARG A 60 16.762 -4.397 0.196 1.00 0.00 H new ATOM 0 HD2 ARG A 60 17.593 -2.246 -0.603 1.00 0.00 H new ATOM 0 HD3 ARG A 60 16.311 -1.863 0.529 1.00 0.00 H new ATOM 0 HE ARG A 60 18.435 -1.969 2.278 1.00 0.00 H new ATOM 0 HH11 ARG A 60 17.299 0.396 0.294 1.00 0.00 H new ATOM 0 HH12 ARG A 60 18.839 1.215 0.015 1.00 0.00 H new ATOM 0 HH21 ARG A 60 20.748 -1.377 1.382 1.00 0.00 H new ATOM 0 HH22 ARG A 60 20.776 0.220 0.626 1.00 0.00 H new ATOM 956 N CYS A 61 13.507 -5.373 3.583 1.00 0.00 N ATOM 957 CA CYS A 61 12.813 -5.648 4.881 1.00 0.00 C ATOM 958 C CYS A 61 13.174 -4.596 5.940 1.00 0.00 C ATOM 959 O CYS A 61 14.245 -4.615 6.515 1.00 0.00 O ATOM 960 CB CYS A 61 13.311 -7.028 5.308 1.00 0.00 C ATOM 961 SG CYS A 61 12.388 -7.578 6.763 1.00 0.00 S ATOM 0 H CYS A 61 12.926 -5.495 2.754 1.00 0.00 H new ATOM 0 HA CYS A 61 11.729 -5.612 4.773 1.00 0.00 H new ATOM 0 HB2 CYS A 61 13.184 -7.740 4.493 1.00 0.00 H new ATOM 0 HB3 CYS A 61 14.377 -6.988 5.534 1.00 0.00 H new ATOM 966 N ARG A 62 12.280 -3.687 6.212 1.00 0.00 N ATOM 967 CA ARG A 62 12.564 -2.641 7.238 1.00 0.00 C ATOM 968 C ARG A 62 12.310 -3.190 8.645 1.00 0.00 C ATOM 969 O ARG A 62 11.698 -2.542 9.471 1.00 0.00 O ATOM 970 CB ARG A 62 11.587 -1.507 6.926 1.00 0.00 C ATOM 971 CG ARG A 62 12.367 -0.256 6.519 1.00 0.00 C ATOM 972 CD ARG A 62 11.641 0.443 5.367 1.00 0.00 C ATOM 973 NE ARG A 62 10.851 1.529 6.013 1.00 0.00 N ATOM 974 CZ ARG A 62 9.880 1.232 6.832 1.00 0.00 C ATOM 975 NH1 ARG A 62 8.670 1.060 6.375 1.00 0.00 N ATOM 976 NH2 ARG A 62 10.118 1.108 8.110 1.00 0.00 N ATOM 0 H ARG A 62 11.364 -3.622 5.769 1.00 0.00 H new ATOM 0 HA ARG A 62 13.602 -2.310 7.210 1.00 0.00 H new ATOM 0 HB2 ARG A 62 10.913 -1.805 6.123 1.00 0.00 H new ATOM 0 HB3 ARG A 62 10.969 -1.295 7.799 1.00 0.00 H new ATOM 0 HG2 ARG A 62 12.460 0.420 7.369 1.00 0.00 H new ATOM 0 HG3 ARG A 62 13.378 -0.527 6.215 1.00 0.00 H new ATOM 0 HD2 ARG A 62 12.348 0.847 4.642 1.00 0.00 H new ATOM 0 HD3 ARG A 62 10.994 -0.250 4.830 1.00 0.00 H new ATOM 0 HE ARG A 62 11.070 2.505 5.815 1.00 0.00 H new ATOM 0 HH11 ARG A 62 8.483 1.158 5.377 1.00 0.00 H new ATOM 0 HH12 ARG A 62 7.911 0.828 7.016 1.00 0.00 H new ATOM 0 HH21 ARG A 62 11.063 1.243 8.468 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.358 0.876 8.750 1.00 0.00 H new ATOM 990 N ALA A 63 12.775 -4.376 8.929 1.00 0.00 N ATOM 991 CA ALA A 63 12.558 -4.956 10.285 1.00 0.00 C ATOM 992 C ALA A 63 13.452 -6.183 10.484 1.00 0.00 C ATOM 993 CB ALA A 63 11.083 -5.358 10.315 1.00 0.00 C ATOM 0 H ALA A 63 13.295 -4.968 8.281 1.00 0.00 H new ATOM 0 HA ALA A 63 12.804 -4.251 11.079 1.00 0.00 H new ATOM 0 HB1 ALA A 63 10.845 -5.795 11.285 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.462 -4.477 10.151 1.00 0.00 H new ATOM 0 HB3 ALA A 63 10.889 -6.089 9.530 1.00 0.00 H new TER 999 ALA A 63