USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 357 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 30:sc= -1.17 USER MOD Single : A 13 LYS NZ :NH3+ 171:sc= 0.434 (180deg=0.354) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0831 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 170:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.666 K(o=-0.67,f=-1.4!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 170:sc= -0.0939 USER MOD Single : A 31 TYR OH : rot 17:sc= -4.34! USER MOD Single : A 33 ASN : amide:sc= -0.325 K(o=-0.33,f=-6.9!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.0602 X(o=-0.06,f=0) USER MOD Single : A 39 ASN : amide:sc= -1.6 X(o=-1.6,f=-1.6) USER MOD Single : A 44 SER OG : rot -150:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.0598 F(o=-1.1,f=-0.06) USER MOD Single : A 47 THR OG1 : rot -86:sc= 0.533 USER MOD Single : A 49 THR OG1 : rot 180:sc= -4.51! USER MOD Single : A 51 SER OG : rot 180:sc= -0.549 USER MOD Single : A 52 HIS : no HE2:sc= -3.27! C(o=-3.3!,f=-2.9!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N VAL A 6 5.089 6.323 -5.449 1.00 0.00 N ATOM 41 CA VAL A 6 6.028 5.670 -4.495 1.00 0.00 C ATOM 42 C VAL A 6 6.479 4.328 -5.077 1.00 0.00 C ATOM 43 O VAL A 6 5.907 3.833 -6.028 1.00 0.00 O ATOM 44 CB VAL A 6 5.319 5.434 -3.160 1.00 0.00 C ATOM 45 CG1 VAL A 6 5.119 6.769 -2.440 1.00 0.00 C ATOM 46 CG2 VAL A 6 3.956 4.788 -3.416 1.00 0.00 C ATOM 0 HA VAL A 6 6.894 6.312 -4.334 1.00 0.00 H new ATOM 0 HB VAL A 6 5.927 4.775 -2.540 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.614 6.598 -1.489 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.088 7.233 -2.257 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.512 7.429 -3.060 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.449 4.619 -2.466 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.351 5.449 -4.037 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.095 3.836 -3.927 1.00 0.00 H new ATOM 56 N ASP A 7 7.496 3.734 -4.516 1.00 0.00 N ATOM 57 CA ASP A 7 7.973 2.425 -5.044 1.00 0.00 C ATOM 58 C ASP A 7 7.968 1.385 -3.924 1.00 0.00 C ATOM 59 O ASP A 7 8.427 1.636 -2.827 1.00 0.00 O ATOM 60 CB ASP A 7 9.394 2.582 -5.591 1.00 0.00 C ATOM 61 CG ASP A 7 9.701 1.429 -6.549 1.00 0.00 C ATOM 62 OD1 ASP A 7 9.039 1.343 -7.571 1.00 0.00 O ATOM 63 OD2 ASP A 7 10.590 0.654 -6.244 1.00 0.00 O ATOM 0 H ASP A 7 8.016 4.097 -3.717 1.00 0.00 H new ATOM 0 HA ASP A 7 7.310 2.095 -5.844 1.00 0.00 H new ATOM 0 HB2 ASP A 7 9.493 3.536 -6.109 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.112 2.589 -4.771 1.00 0.00 H new ATOM 68 N CYS A 8 7.450 0.218 -4.191 1.00 0.00 N ATOM 69 CA CYS A 8 7.411 -0.840 -3.145 1.00 0.00 C ATOM 70 C CYS A 8 8.563 -1.821 -3.368 1.00 0.00 C ATOM 71 O CYS A 8 8.366 -3.017 -3.454 1.00 0.00 O ATOM 72 CB CYS A 8 6.077 -1.584 -3.228 1.00 0.00 C ATOM 73 SG CYS A 8 4.747 -0.474 -2.707 1.00 0.00 S ATOM 0 H CYS A 8 7.051 -0.048 -5.091 1.00 0.00 H new ATOM 0 HA CYS A 8 7.512 -0.385 -2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.902 -1.929 -4.247 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.100 -2.469 -2.592 1.00 0.00 H new ATOM 78 N SER A 9 9.764 -1.321 -3.462 1.00 0.00 N ATOM 79 CA SER A 9 10.931 -2.220 -3.676 1.00 0.00 C ATOM 80 C SER A 9 11.467 -2.682 -2.319 1.00 0.00 C ATOM 81 O SER A 9 12.135 -3.692 -2.215 1.00 0.00 O ATOM 82 CB SER A 9 12.025 -1.462 -4.426 1.00 0.00 C ATOM 83 OG SER A 9 13.286 -2.056 -4.147 1.00 0.00 O ATOM 0 H SER A 9 9.987 -0.328 -3.400 1.00 0.00 H new ATOM 0 HA SER A 9 10.624 -3.087 -4.262 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.829 -1.485 -5.498 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.029 -0.414 -4.125 1.00 0.00 H new ATOM 0 HG SER A 9 13.989 -1.572 -4.628 1.00 0.00 H new ATOM 89 N GLU A 10 11.174 -1.949 -1.276 1.00 0.00 N ATOM 90 CA GLU A 10 11.662 -2.347 0.074 1.00 0.00 C ATOM 91 C GLU A 10 10.633 -3.269 0.730 1.00 0.00 C ATOM 92 O GLU A 10 10.305 -3.126 1.890 1.00 0.00 O ATOM 93 CB GLU A 10 11.850 -1.094 0.935 1.00 0.00 C ATOM 94 CG GLU A 10 13.187 -0.434 0.595 1.00 0.00 C ATOM 95 CD GLU A 10 14.016 -0.275 1.870 1.00 0.00 C ATOM 96 OE1 GLU A 10 13.740 -0.985 2.824 1.00 0.00 O ATOM 97 OE2 GLU A 10 14.913 0.552 1.872 1.00 0.00 O ATOM 0 H GLU A 10 10.619 -1.094 -1.303 1.00 0.00 H new ATOM 0 HA GLU A 10 12.614 -2.870 -0.018 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.033 -0.394 0.760 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.822 -1.359 1.992 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.729 -1.040 -0.131 1.00 0.00 H new ATOM 0 HG3 GLU A 10 13.018 0.539 0.135 1.00 0.00 H new ATOM 104 N TYR A 11 10.119 -4.213 -0.009 1.00 0.00 N ATOM 105 CA TYR A 11 9.106 -5.144 0.565 1.00 0.00 C ATOM 106 C TYR A 11 9.405 -6.569 0.097 1.00 0.00 C ATOM 107 O TYR A 11 10.154 -6.766 -0.840 1.00 0.00 O ATOM 108 CB TYR A 11 7.715 -4.722 0.093 1.00 0.00 C ATOM 109 CG TYR A 11 7.196 -3.636 1.000 1.00 0.00 C ATOM 110 CD1 TYR A 11 7.650 -2.323 0.839 1.00 0.00 C ATOM 111 CD2 TYR A 11 6.272 -3.938 2.006 1.00 0.00 C ATOM 112 CE1 TYR A 11 7.181 -1.309 1.681 1.00 0.00 C ATOM 113 CE2 TYR A 11 5.801 -2.926 2.853 1.00 0.00 C ATOM 114 CZ TYR A 11 6.256 -1.610 2.692 1.00 0.00 C ATOM 115 OH TYR A 11 5.792 -0.613 3.524 1.00 0.00 O ATOM 0 H TYR A 11 10.357 -4.380 -0.987 1.00 0.00 H new ATOM 0 HA TYR A 11 9.144 -5.110 1.654 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.759 -4.364 -0.936 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.039 -5.577 0.104 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.364 -2.091 0.063 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.921 -4.952 2.130 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.531 -0.295 1.553 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.088 -3.160 3.630 1.00 0.00 H new ATOM 0 HH TYR A 11 5.789 0.240 3.042 1.00 0.00 H new ATOM 125 N PRO A 12 8.814 -7.526 0.767 1.00 0.00 N ATOM 126 CA PRO A 12 7.904 -7.281 1.905 1.00 0.00 C ATOM 127 C PRO A 12 8.695 -6.922 3.165 1.00 0.00 C ATOM 128 O PRO A 12 9.898 -7.087 3.226 1.00 0.00 O ATOM 129 CB PRO A 12 7.181 -8.619 2.078 1.00 0.00 C ATOM 130 CG PRO A 12 8.091 -9.693 1.436 1.00 0.00 C ATOM 131 CD PRO A 12 9.009 -8.954 0.447 1.00 0.00 C ATOM 0 HA PRO A 12 7.221 -6.449 1.733 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.010 -8.835 3.133 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.204 -8.598 1.595 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.676 -10.210 2.196 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.496 -10.449 0.923 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.050 -9.251 0.572 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.738 -9.171 -0.586 1.00 0.00 H new ATOM 139 N LYS A 13 8.024 -6.429 4.169 1.00 0.00 N ATOM 140 CA LYS A 13 8.729 -6.053 5.426 1.00 0.00 C ATOM 141 C LYS A 13 8.343 -7.025 6.542 1.00 0.00 C ATOM 142 O LYS A 13 7.310 -7.662 6.479 1.00 0.00 O ATOM 143 CB LYS A 13 8.324 -4.636 5.829 1.00 0.00 C ATOM 144 CG LYS A 13 8.450 -3.707 4.622 1.00 0.00 C ATOM 145 CD LYS A 13 9.824 -3.041 4.635 1.00 0.00 C ATOM 146 CE LYS A 13 10.914 -4.111 4.537 1.00 0.00 C ATOM 147 NZ LYS A 13 12.158 -3.503 3.989 1.00 0.00 N ATOM 0 H LYS A 13 7.016 -6.270 4.173 1.00 0.00 H new ATOM 0 HA LYS A 13 9.806 -6.096 5.263 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.299 -4.631 6.200 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.959 -4.282 6.641 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.316 -4.272 3.699 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.666 -2.950 4.649 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.909 -2.343 3.802 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.950 -2.462 5.550 1.00 0.00 H new ATOM 0 HE2 LYS A 13 11.108 -4.539 5.521 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.581 -4.926 3.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.940 -4.185 4.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 12.011 -3.253 2.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 12.393 -2.646 4.530 1.00 0.00 H new ATOM 161 N PRO A 14 9.189 -7.106 7.537 1.00 0.00 N ATOM 162 CA PRO A 14 8.970 -7.989 8.693 1.00 0.00 C ATOM 163 C PRO A 14 7.985 -7.347 9.678 1.00 0.00 C ATOM 164 O PRO A 14 7.590 -7.953 10.654 1.00 0.00 O ATOM 165 CB PRO A 14 10.362 -8.111 9.318 1.00 0.00 C ATOM 166 CG PRO A 14 11.163 -6.872 8.848 1.00 0.00 C ATOM 167 CD PRO A 14 10.445 -6.331 7.597 1.00 0.00 C ATOM 0 HA PRO A 14 8.542 -8.954 8.421 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.298 -8.142 10.406 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.851 -9.032 9.001 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.200 -6.115 9.631 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.193 -7.142 8.617 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.250 -5.262 7.681 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.046 -6.476 6.699 1.00 0.00 H new ATOM 175 N ALA A 15 7.588 -6.125 9.436 1.00 0.00 N ATOM 176 CA ALA A 15 6.633 -5.456 10.366 1.00 0.00 C ATOM 177 C ALA A 15 5.970 -4.269 9.664 1.00 0.00 C ATOM 178 O ALA A 15 6.361 -3.874 8.582 1.00 0.00 O ATOM 179 CB ALA A 15 7.389 -4.961 11.601 1.00 0.00 C ATOM 0 H ALA A 15 7.883 -5.564 8.637 1.00 0.00 H new ATOM 0 HA ALA A 15 5.865 -6.169 10.667 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.693 -4.472 12.282 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.856 -5.807 12.105 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.158 -4.251 11.297 1.00 0.00 H new ATOM 185 N CYS A 16 4.966 -3.695 10.272 1.00 0.00 N ATOM 186 CA CYS A 16 4.274 -2.534 9.644 1.00 0.00 C ATOM 187 C CYS A 16 4.184 -1.389 10.654 1.00 0.00 C ATOM 188 O CYS A 16 4.383 -1.575 11.837 1.00 0.00 O ATOM 189 CB CYS A 16 2.858 -2.946 9.229 1.00 0.00 C ATOM 190 SG CYS A 16 2.943 -4.236 7.967 1.00 0.00 S ATOM 0 H CYS A 16 4.595 -3.981 11.178 1.00 0.00 H new ATOM 0 HA CYS A 16 4.835 -2.210 8.767 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.306 -3.308 10.096 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.316 -2.082 8.844 1.00 0.00 H new ATOM 195 N THR A 17 3.875 -0.206 10.196 1.00 0.00 N ATOM 196 CA THR A 17 3.762 0.947 11.133 1.00 0.00 C ATOM 197 C THR A 17 2.317 1.056 11.621 1.00 0.00 C ATOM 198 O THR A 17 1.397 0.621 10.957 1.00 0.00 O ATOM 199 CB THR A 17 4.152 2.238 10.407 1.00 0.00 C ATOM 200 OG1 THR A 17 4.485 1.938 9.060 1.00 0.00 O ATOM 201 CG2 THR A 17 5.356 2.873 11.104 1.00 0.00 C ATOM 0 H THR A 17 3.696 0.011 9.216 1.00 0.00 H new ATOM 0 HA THR A 17 4.428 0.795 11.982 1.00 0.00 H new ATOM 0 HB THR A 17 3.315 2.935 10.428 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.733 2.763 8.593 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.633 3.792 10.587 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.099 3.102 12.138 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.196 2.178 11.085 1.00 0.00 H new ATOM 209 N MET A 18 2.105 1.630 12.774 1.00 0.00 N ATOM 210 CA MET A 18 0.713 1.759 13.290 1.00 0.00 C ATOM 211 C MET A 18 0.139 3.121 12.891 1.00 0.00 C ATOM 212 O MET A 18 -0.748 3.644 13.537 1.00 0.00 O ATOM 213 CB MET A 18 0.713 1.622 14.815 1.00 0.00 C ATOM 214 CG MET A 18 1.325 2.873 15.449 1.00 0.00 C ATOM 215 SD MET A 18 1.016 2.854 17.232 1.00 0.00 S ATOM 216 CE MET A 18 2.608 2.154 17.735 1.00 0.00 C ATOM 0 H MET A 18 2.832 2.013 13.378 1.00 0.00 H new ATOM 0 HA MET A 18 0.095 0.971 12.860 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.306 1.481 15.176 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.280 0.739 15.110 1.00 0.00 H new ATOM 0 HG2 MET A 18 2.397 2.906 15.255 1.00 0.00 H new ATOM 0 HG3 MET A 18 0.893 3.769 15.003 1.00 0.00 H new ATOM 0 HE1 MET A 18 2.635 2.054 18.820 1.00 0.00 H new ATOM 0 HE2 MET A 18 2.735 1.173 17.277 1.00 0.00 H new ATOM 0 HE3 MET A 18 3.414 2.813 17.412 1.00 0.00 H new ATOM 226 N GLU A 19 0.633 3.698 11.827 1.00 0.00 N ATOM 227 CA GLU A 19 0.108 5.021 11.385 1.00 0.00 C ATOM 228 C GLU A 19 -1.108 4.799 10.479 1.00 0.00 C ATOM 229 O GLU A 19 -1.185 3.820 9.764 1.00 0.00 O ATOM 230 CB GLU A 19 1.203 5.777 10.620 1.00 0.00 C ATOM 231 CG GLU A 19 1.302 5.246 9.186 1.00 0.00 C ATOM 232 CD GLU A 19 2.687 5.560 8.615 1.00 0.00 C ATOM 233 OE1 GLU A 19 3.560 5.913 9.391 1.00 0.00 O ATOM 234 OE2 GLU A 19 2.849 5.446 7.411 1.00 0.00 O ATOM 0 H GLU A 19 1.376 3.310 11.246 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.190 5.611 12.252 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.979 6.844 10.607 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.160 5.659 11.127 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.128 4.170 9.173 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.530 5.701 8.565 1.00 0.00 H new ATOM 241 N TYR A 20 -2.056 5.694 10.500 1.00 0.00 N ATOM 242 CA TYR A 20 -3.259 5.518 9.635 1.00 0.00 C ATOM 243 C TYR A 20 -2.975 6.089 8.246 1.00 0.00 C ATOM 244 O TYR A 20 -2.779 7.276 8.077 1.00 0.00 O ATOM 245 CB TYR A 20 -4.447 6.252 10.247 1.00 0.00 C ATOM 246 CG TYR A 20 -5.721 5.494 9.951 1.00 0.00 C ATOM 247 CD1 TYR A 20 -5.990 4.289 10.613 1.00 0.00 C ATOM 248 CD2 TYR A 20 -6.632 5.995 9.014 1.00 0.00 C ATOM 249 CE1 TYR A 20 -7.169 3.587 10.338 1.00 0.00 C ATOM 250 CE2 TYR A 20 -7.813 5.293 8.740 1.00 0.00 C ATOM 251 CZ TYR A 20 -8.081 4.089 9.401 1.00 0.00 C ATOM 252 OH TYR A 20 -9.245 3.398 9.132 1.00 0.00 O ATOM 0 H TYR A 20 -2.052 6.536 11.075 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.491 4.456 9.556 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.312 6.348 11.324 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.511 7.262 9.842 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.287 3.902 11.336 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.424 6.923 8.502 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.376 2.658 10.848 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.517 5.681 8.019 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.766 3.884 8.459 1.00 0.00 H new ATOM 262 N ARG A 21 -2.950 5.248 7.255 1.00 0.00 N ATOM 263 CA ARG A 21 -2.676 5.733 5.875 1.00 0.00 C ATOM 264 C ARG A 21 -3.540 4.950 4.876 1.00 0.00 C ATOM 265 O ARG A 21 -3.208 3.844 4.510 1.00 0.00 O ATOM 266 CB ARG A 21 -1.196 5.513 5.556 1.00 0.00 C ATOM 267 CG ARG A 21 -0.961 5.682 4.055 1.00 0.00 C ATOM 268 CD ARG A 21 -1.583 6.997 3.583 1.00 0.00 C ATOM 269 NE ARG A 21 -0.992 8.129 4.349 1.00 0.00 N ATOM 270 CZ ARG A 21 -1.064 9.345 3.879 1.00 0.00 C ATOM 271 NH1 ARG A 21 -2.090 9.703 3.157 1.00 0.00 N ATOM 272 NH2 ARG A 21 -0.113 10.200 4.133 1.00 0.00 N ATOM 0 H ARG A 21 -3.107 4.244 7.339 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.915 6.794 5.801 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.585 6.224 6.112 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.891 4.515 5.872 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.108 5.676 3.841 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.399 4.845 3.512 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.405 7.134 2.516 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.663 6.972 3.725 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.531 7.954 5.242 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.834 9.033 2.961 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.148 10.652 2.789 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.688 9.919 4.699 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.170 11.150 3.766 1.00 0.00 H new ATOM 286 N PRO A 22 -4.624 5.548 4.459 1.00 0.00 N ATOM 287 CA PRO A 22 -5.542 4.920 3.495 1.00 0.00 C ATOM 288 C PRO A 22 -4.953 5.000 2.085 1.00 0.00 C ATOM 289 O PRO A 22 -4.781 6.068 1.531 1.00 0.00 O ATOM 290 CB PRO A 22 -6.817 5.755 3.616 1.00 0.00 C ATOM 291 CG PRO A 22 -6.393 7.122 4.207 1.00 0.00 C ATOM 292 CD PRO A 22 -5.035 6.896 4.901 1.00 0.00 C ATOM 0 HA PRO A 22 -5.722 3.863 3.688 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.290 5.883 2.643 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.544 5.262 4.262 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.308 7.874 3.423 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.136 7.485 4.917 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.306 7.651 4.607 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.128 6.949 5.986 1.00 0.00 H new ATOM 300 N LEU A 23 -4.626 3.876 1.505 1.00 0.00 N ATOM 301 CA LEU A 23 -4.030 3.886 0.140 1.00 0.00 C ATOM 302 C LEU A 23 -4.962 3.181 -0.850 1.00 0.00 C ATOM 303 O LEU A 23 -5.373 2.057 -0.640 1.00 0.00 O ATOM 304 CB LEU A 23 -2.689 3.151 0.175 1.00 0.00 C ATOM 305 CG LEU A 23 -1.662 3.980 0.943 1.00 0.00 C ATOM 306 CD1 LEU A 23 -0.304 3.278 0.896 1.00 0.00 C ATOM 307 CD2 LEU A 23 -1.538 5.367 0.308 1.00 0.00 C ATOM 0 H LEU A 23 -4.746 2.952 1.919 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.886 4.918 -0.179 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.811 2.177 0.649 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.337 2.970 -0.841 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.986 4.084 1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.430 3.869 1.444 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.389 2.291 1.351 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.016 3.173 -0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.804 5.955 0.859 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.217 5.265 -0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.505 5.870 0.341 1.00 0.00 H new ATOM 319 N CYS A 24 -5.285 3.829 -1.939 1.00 0.00 N ATOM 320 CA CYS A 24 -6.175 3.193 -2.951 1.00 0.00 C ATOM 321 C CYS A 24 -5.314 2.607 -4.070 1.00 0.00 C ATOM 322 O CYS A 24 -5.143 3.210 -5.110 1.00 0.00 O ATOM 323 CB CYS A 24 -7.114 4.247 -3.539 1.00 0.00 C ATOM 324 SG CYS A 24 -8.045 3.531 -4.914 1.00 0.00 S ATOM 0 H CYS A 24 -4.970 4.771 -2.170 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.763 2.405 -2.480 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.799 4.607 -2.771 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.541 5.108 -3.884 1.00 0.00 H new ATOM 329 N GLY A 25 -4.768 1.440 -3.864 1.00 0.00 N ATOM 330 CA GLY A 25 -3.906 0.818 -4.910 1.00 0.00 C ATOM 331 C GLY A 25 -4.546 0.991 -6.288 1.00 0.00 C ATOM 332 O GLY A 25 -5.749 1.109 -6.413 1.00 0.00 O ATOM 0 H GLY A 25 -4.882 0.888 -3.014 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.918 1.278 -4.899 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.767 -0.242 -4.695 1.00 0.00 H new ATOM 336 N SER A 26 -3.747 0.996 -7.326 1.00 0.00 N ATOM 337 CA SER A 26 -4.293 1.153 -8.706 1.00 0.00 C ATOM 338 C SER A 26 -5.438 0.163 -8.936 1.00 0.00 C ATOM 339 O SER A 26 -6.237 0.325 -9.837 1.00 0.00 O ATOM 340 CB SER A 26 -3.181 0.878 -9.720 1.00 0.00 C ATOM 341 OG SER A 26 -3.731 0.224 -10.855 1.00 0.00 O ATOM 0 H SER A 26 -2.733 0.897 -7.274 1.00 0.00 H new ATOM 0 HA SER A 26 -4.669 2.169 -8.828 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.707 1.813 -10.019 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.407 0.258 -9.268 1.00 0.00 H new ATOM 0 HG SER A 26 -3.061 0.191 -11.570 1.00 0.00 H new ATOM 347 N ASP A 27 -5.528 -0.863 -8.131 1.00 0.00 N ATOM 348 CA ASP A 27 -6.623 -1.859 -8.309 1.00 0.00 C ATOM 349 C ASP A 27 -7.887 -1.373 -7.594 1.00 0.00 C ATOM 350 O ASP A 27 -8.752 -2.153 -7.246 1.00 0.00 O ATOM 351 CB ASP A 27 -6.190 -3.199 -7.713 1.00 0.00 C ATOM 352 CG ASP A 27 -6.059 -3.067 -6.195 1.00 0.00 C ATOM 353 OD1 ASP A 27 -6.226 -1.965 -5.701 1.00 0.00 O ATOM 354 OD2 ASP A 27 -5.796 -4.072 -5.553 1.00 0.00 O ATOM 0 H ASP A 27 -4.890 -1.053 -7.358 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.832 -1.978 -9.372 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.919 -3.971 -7.959 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.239 -3.510 -8.145 1.00 0.00 H new ATOM 359 N ASN A 28 -7.999 -0.094 -7.370 1.00 0.00 N ATOM 360 CA ASN A 28 -9.205 0.439 -6.679 1.00 0.00 C ATOM 361 C ASN A 28 -9.361 -0.259 -5.326 1.00 0.00 C ATOM 362 O ASN A 28 -10.452 -0.593 -4.913 1.00 0.00 O ATOM 363 CB ASN A 28 -10.445 0.178 -7.536 1.00 0.00 C ATOM 364 CG ASN A 28 -11.580 1.104 -7.097 1.00 0.00 C ATOM 365 OD1 ASN A 28 -11.739 1.373 -5.924 1.00 0.00 O ATOM 366 ND2 ASN A 28 -12.381 1.607 -7.996 1.00 0.00 N ATOM 0 H ASN A 28 -7.306 0.606 -7.636 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.093 1.512 -6.526 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.213 0.345 -8.588 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.754 -0.863 -7.438 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.141 2.226 -7.713 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.247 1.381 -8.982 1.00 0.00 H new ATOM 373 N LYS A 29 -8.277 -0.488 -4.635 1.00 0.00 N ATOM 374 CA LYS A 29 -8.373 -1.171 -3.314 1.00 0.00 C ATOM 375 C LYS A 29 -7.825 -0.264 -2.213 1.00 0.00 C ATOM 376 O LYS A 29 -6.770 0.319 -2.343 1.00 0.00 O ATOM 377 CB LYS A 29 -7.566 -2.471 -3.347 1.00 0.00 C ATOM 378 CG LYS A 29 -7.637 -3.152 -1.978 1.00 0.00 C ATOM 379 CD LYS A 29 -8.798 -4.147 -1.963 1.00 0.00 C ATOM 380 CE LYS A 29 -9.456 -4.147 -0.581 1.00 0.00 C ATOM 381 NZ LYS A 29 -10.573 -5.132 -0.563 1.00 0.00 N ATOM 0 H LYS A 29 -7.333 -0.233 -4.927 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.420 -1.394 -3.107 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.959 -3.136 -4.116 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.529 -2.261 -3.607 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.700 -3.667 -1.767 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.774 -2.406 -1.195 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.530 -3.879 -2.725 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.437 -5.147 -2.205 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.721 -4.400 0.183 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.831 -3.151 -0.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.020 -5.132 0.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.278 -4.871 -1.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.202 -6.081 -0.770 1.00 0.00 H new ATOM 395 N THR A 30 -8.534 -0.149 -1.121 1.00 0.00 N ATOM 396 CA THR A 30 -8.051 0.710 -0.004 1.00 0.00 C ATOM 397 C THR A 30 -7.093 -0.103 0.869 1.00 0.00 C ATOM 398 O THR A 30 -7.250 -1.297 1.025 1.00 0.00 O ATOM 399 CB THR A 30 -9.241 1.177 0.837 1.00 0.00 C ATOM 400 OG1 THR A 30 -10.123 1.938 0.024 1.00 0.00 O ATOM 401 CG2 THR A 30 -8.743 2.040 1.998 1.00 0.00 C ATOM 0 H THR A 30 -9.427 -0.614 -0.956 1.00 0.00 H new ATOM 0 HA THR A 30 -7.534 1.582 -0.406 1.00 0.00 H new ATOM 0 HB THR A 30 -9.768 0.309 1.234 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.958 2.101 0.511 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.592 2.371 2.595 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.067 1.456 2.622 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.215 2.909 1.605 1.00 0.00 H new ATOM 409 N TYR A 31 -6.096 0.525 1.429 1.00 0.00 N ATOM 410 CA TYR A 31 -5.129 -0.216 2.274 1.00 0.00 C ATOM 411 C TYR A 31 -4.959 0.496 3.613 1.00 0.00 C ATOM 412 O TYR A 31 -5.295 1.654 3.764 1.00 0.00 O ATOM 413 CB TYR A 31 -3.795 -0.284 1.543 1.00 0.00 C ATOM 414 CG TYR A 31 -3.805 -1.453 0.589 1.00 0.00 C ATOM 415 CD1 TYR A 31 -4.046 -2.747 1.068 1.00 0.00 C ATOM 416 CD2 TYR A 31 -3.582 -1.242 -0.775 1.00 0.00 C ATOM 417 CE1 TYR A 31 -4.063 -3.829 0.179 1.00 0.00 C ATOM 418 CE2 TYR A 31 -3.600 -2.323 -1.665 1.00 0.00 C ATOM 419 CZ TYR A 31 -3.839 -3.617 -1.188 1.00 0.00 C ATOM 420 OH TYR A 31 -3.858 -4.684 -2.063 1.00 0.00 O ATOM 0 H TYR A 31 -5.912 1.524 1.335 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.496 -1.225 2.463 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.619 0.643 0.998 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.980 -0.392 2.259 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.218 -2.910 2.122 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.396 -0.244 -1.143 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.249 -4.827 0.547 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.430 -2.158 -2.719 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.297 -5.449 -1.636 1.00 0.00 H new ATOM 430 N GLY A 32 -4.444 -0.196 4.587 1.00 0.00 N ATOM 431 CA GLY A 32 -4.253 0.424 5.925 1.00 0.00 C ATOM 432 C GLY A 32 -3.085 1.404 5.869 1.00 0.00 C ATOM 433 O GLY A 32 -3.042 2.367 6.607 1.00 0.00 O ATOM 0 H GLY A 32 -4.146 -1.169 4.514 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.162 0.942 6.231 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.059 -0.347 6.671 1.00 0.00 H new ATOM 437 N ASN A 33 -2.138 1.174 5.000 1.00 0.00 N ATOM 438 CA ASN A 33 -0.978 2.109 4.911 1.00 0.00 C ATOM 439 C ASN A 33 0.047 1.598 3.894 1.00 0.00 C ATOM 440 O ASN A 33 -0.236 0.741 3.082 1.00 0.00 O ATOM 441 CB ASN A 33 -0.321 2.251 6.289 1.00 0.00 C ATOM 442 CG ASN A 33 0.141 0.881 6.786 1.00 0.00 C ATOM 443 OD1 ASN A 33 -0.121 -0.123 6.159 1.00 0.00 O ATOM 444 ND2 ASN A 33 0.819 0.799 7.897 1.00 0.00 N ATOM 0 H ASN A 33 -2.116 0.386 4.353 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.338 3.083 4.580 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.528 2.932 6.229 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.028 2.685 6.996 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.129 -0.110 8.239 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.039 1.644 8.424 1.00 0.00 H new ATOM 451 N LYS A 34 1.230 2.146 3.926 1.00 0.00 N ATOM 452 CA LYS A 34 2.292 1.742 2.958 1.00 0.00 C ATOM 453 C LYS A 34 2.780 0.316 3.231 1.00 0.00 C ATOM 454 O LYS A 34 3.347 -0.318 2.367 1.00 0.00 O ATOM 455 CB LYS A 34 3.475 2.703 3.077 1.00 0.00 C ATOM 456 CG LYS A 34 2.986 4.143 2.904 1.00 0.00 C ATOM 457 CD LYS A 34 4.115 4.999 2.324 1.00 0.00 C ATOM 458 CE LYS A 34 3.921 6.455 2.748 1.00 0.00 C ATOM 459 NZ LYS A 34 4.197 7.349 1.589 1.00 0.00 N ATOM 0 H LYS A 34 1.511 2.867 4.591 1.00 0.00 H new ATOM 0 HA LYS A 34 1.869 1.777 1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.956 2.586 4.048 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.224 2.469 2.320 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.120 4.167 2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.665 4.547 3.864 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.080 4.633 2.674 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.121 4.924 1.237 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.903 6.609 3.105 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.589 6.697 3.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.065 8.340 1.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.176 7.209 1.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.542 7.123 0.813 1.00 0.00 H new ATOM 473 N CYS A 35 2.580 -0.202 4.411 1.00 0.00 N ATOM 474 CA CYS A 35 3.053 -1.586 4.680 1.00 0.00 C ATOM 475 C CYS A 35 2.033 -2.573 4.118 1.00 0.00 C ATOM 476 O CYS A 35 2.380 -3.596 3.563 1.00 0.00 O ATOM 477 CB CYS A 35 3.206 -1.798 6.183 1.00 0.00 C ATOM 478 SG CYS A 35 4.010 -3.393 6.477 1.00 0.00 S ATOM 0 H CYS A 35 2.116 0.266 5.190 1.00 0.00 H new ATOM 0 HA CYS A 35 4.021 -1.745 4.204 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.798 -0.993 6.618 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.230 -1.774 6.668 1.00 0.00 H new ATOM 483 N ASN A 36 0.774 -2.258 4.237 1.00 0.00 N ATOM 484 CA ASN A 36 -0.276 -3.153 3.697 1.00 0.00 C ATOM 485 C ASN A 36 -0.440 -2.860 2.204 1.00 0.00 C ATOM 486 O ASN A 36 -1.015 -3.631 1.464 1.00 0.00 O ATOM 487 CB ASN A 36 -1.588 -2.866 4.424 1.00 0.00 C ATOM 488 CG ASN A 36 -2.186 -4.176 4.938 1.00 0.00 C ATOM 489 OD1 ASN A 36 -3.288 -4.537 4.578 1.00 0.00 O ATOM 490 ND2 ASN A 36 -1.500 -4.910 5.774 1.00 0.00 N ATOM 0 H ASN A 36 0.429 -1.411 4.689 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.002 -4.198 3.841 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.413 -2.183 5.256 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.289 -2.374 3.750 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.890 -5.785 6.123 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.574 -4.608 6.077 1.00 0.00 H new ATOM 497 N PHE A 37 0.071 -1.740 1.765 1.00 0.00 N ATOM 498 CA PHE A 37 -0.038 -1.368 0.328 1.00 0.00 C ATOM 499 C PHE A 37 1.106 -2.016 -0.453 1.00 0.00 C ATOM 500 O PHE A 37 0.908 -2.575 -1.513 1.00 0.00 O ATOM 501 CB PHE A 37 0.058 0.154 0.203 1.00 0.00 C ATOM 502 CG PHE A 37 0.168 0.542 -1.251 1.00 0.00 C ATOM 503 CD1 PHE A 37 -0.601 -0.119 -2.216 1.00 0.00 C ATOM 504 CD2 PHE A 37 1.043 1.565 -1.635 1.00 0.00 C ATOM 505 CE1 PHE A 37 -0.495 0.244 -3.564 1.00 0.00 C ATOM 506 CE2 PHE A 37 1.149 1.928 -2.980 1.00 0.00 C ATOM 507 CZ PHE A 37 0.381 1.268 -3.946 1.00 0.00 C ATOM 0 H PHE A 37 0.563 -1.063 2.348 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.990 -1.714 -0.074 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.821 0.621 0.648 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.925 0.519 0.753 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.276 -0.909 -1.921 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.637 2.074 -0.891 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.088 -0.265 -4.309 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.824 2.718 -3.274 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.464 1.548 -4.986 1.00 0.00 H new ATOM 517 N CYS A 38 2.302 -1.940 0.060 1.00 0.00 N ATOM 518 CA CYS A 38 3.456 -2.550 -0.655 1.00 0.00 C ATOM 519 C CYS A 38 3.420 -4.064 -0.475 1.00 0.00 C ATOM 520 O CYS A 38 3.860 -4.809 -1.328 1.00 0.00 O ATOM 521 CB CYS A 38 4.760 -1.989 -0.092 1.00 0.00 C ATOM 522 SG CYS A 38 5.005 -0.306 -0.711 1.00 0.00 S ATOM 0 H CYS A 38 2.530 -1.482 0.943 1.00 0.00 H new ATOM 0 HA CYS A 38 3.396 -2.313 -1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.728 -1.987 0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.598 -2.622 -0.385 1.00 0.00 H new ATOM 527 N ASN A 39 2.886 -4.532 0.618 1.00 0.00 N ATOM 528 CA ASN A 39 2.813 -6.002 0.826 1.00 0.00 C ATOM 529 C ASN A 39 1.758 -6.559 -0.117 1.00 0.00 C ATOM 530 O ASN A 39 1.966 -7.550 -0.785 1.00 0.00 O ATOM 531 CB ASN A 39 2.428 -6.308 2.273 1.00 0.00 C ATOM 532 CG ASN A 39 3.686 -6.348 3.139 1.00 0.00 C ATOM 533 OD1 ASN A 39 4.160 -5.325 3.590 1.00 0.00 O ATOM 534 ND2 ASN A 39 4.253 -7.496 3.390 1.00 0.00 N ATOM 0 H ASN A 39 2.499 -3.963 1.371 1.00 0.00 H new ATOM 0 HA ASN A 39 3.782 -6.459 0.624 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.741 -5.548 2.646 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.906 -7.263 2.327 1.00 0.00 H new ATOM 0 HD21 ASN A 39 5.095 -7.534 3.965 1.00 0.00 H new ATOM 0 HD22 ASN A 39 3.855 -8.355 3.011 1.00 0.00 H new ATOM 541 N ALA A 40 0.635 -5.906 -0.202 1.00 0.00 N ATOM 542 CA ALA A 40 -0.411 -6.383 -1.139 1.00 0.00 C ATOM 543 C ALA A 40 0.210 -6.377 -2.529 1.00 0.00 C ATOM 544 O ALA A 40 -0.087 -7.205 -3.370 1.00 0.00 O ATOM 545 CB ALA A 40 -1.614 -5.437 -1.101 1.00 0.00 C ATOM 0 H ALA A 40 0.399 -5.070 0.333 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.757 -7.380 -0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.379 -5.793 -1.791 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.022 -5.408 -0.091 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.299 -4.436 -1.394 1.00 0.00 H new ATOM 551 N VAL A 41 1.102 -5.451 -2.757 1.00 0.00 N ATOM 552 CA VAL A 41 1.789 -5.375 -4.070 1.00 0.00 C ATOM 553 C VAL A 41 2.703 -6.590 -4.212 1.00 0.00 C ATOM 554 O VAL A 41 2.885 -7.122 -5.288 1.00 0.00 O ATOM 555 CB VAL A 41 2.624 -4.095 -4.136 1.00 0.00 C ATOM 556 CG1 VAL A 41 3.574 -4.163 -5.332 1.00 0.00 C ATOM 557 CG2 VAL A 41 1.694 -2.890 -4.294 1.00 0.00 C ATOM 0 H VAL A 41 1.384 -4.740 -2.082 1.00 0.00 H new ATOM 0 HA VAL A 41 1.055 -5.364 -4.876 1.00 0.00 H new ATOM 0 HB VAL A 41 3.204 -3.993 -3.219 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.168 -3.250 -5.377 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.236 -5.022 -5.222 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.996 -4.266 -6.250 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.287 -1.977 -4.341 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.115 -2.995 -5.212 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.016 -2.839 -3.442 1.00 0.00 H new ATOM 567 N VAL A 42 3.276 -7.041 -3.127 1.00 0.00 N ATOM 568 CA VAL A 42 4.170 -8.230 -3.203 1.00 0.00 C ATOM 569 C VAL A 42 3.317 -9.499 -3.231 1.00 0.00 C ATOM 570 O VAL A 42 3.787 -10.569 -3.560 1.00 0.00 O ATOM 571 CB VAL A 42 5.088 -8.262 -1.981 1.00 0.00 C ATOM 572 CG1 VAL A 42 5.917 -9.547 -2.001 1.00 0.00 C ATOM 573 CG2 VAL A 42 6.024 -7.054 -2.019 1.00 0.00 C ATOM 0 H VAL A 42 3.163 -6.639 -2.197 1.00 0.00 H new ATOM 0 HA VAL A 42 4.776 -8.173 -4.107 1.00 0.00 H new ATOM 0 HB VAL A 42 4.487 -8.230 -1.072 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.572 -9.571 -1.130 1.00 0.00 H new ATOM 0 HG12 VAL A 42 5.251 -10.410 -1.978 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.519 -9.577 -2.909 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.680 -7.074 -1.149 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.625 -7.088 -2.927 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.435 -6.137 -2.008 1.00 0.00 H new ATOM 583 N GLU A 43 2.062 -9.385 -2.889 1.00 0.00 N ATOM 584 CA GLU A 43 1.176 -10.580 -2.898 1.00 0.00 C ATOM 585 C GLU A 43 0.682 -10.826 -4.326 1.00 0.00 C ATOM 586 O GLU A 43 0.294 -11.921 -4.679 1.00 0.00 O ATOM 587 CB GLU A 43 -0.020 -10.335 -1.974 1.00 0.00 C ATOM 588 CG GLU A 43 0.449 -10.363 -0.517 1.00 0.00 C ATOM 589 CD GLU A 43 -0.758 -10.551 0.404 1.00 0.00 C ATOM 590 OE1 GLU A 43 -1.851 -10.718 -0.112 1.00 0.00 O ATOM 591 OE2 GLU A 43 -0.568 -10.525 1.609 1.00 0.00 O ATOM 0 H GLU A 43 1.613 -8.514 -2.604 1.00 0.00 H new ATOM 0 HA GLU A 43 1.728 -11.452 -2.547 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.478 -9.373 -2.202 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.782 -11.097 -2.137 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.163 -11.174 -0.369 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.966 -9.435 -0.272 1.00 0.00 H new ATOM 598 N SER A 44 0.700 -9.813 -5.150 1.00 0.00 N ATOM 599 CA SER A 44 0.238 -9.988 -6.554 1.00 0.00 C ATOM 600 C SER A 44 1.450 -10.153 -7.474 1.00 0.00 C ATOM 601 O SER A 44 1.393 -9.865 -8.653 1.00 0.00 O ATOM 602 CB SER A 44 -0.563 -8.758 -6.984 1.00 0.00 C ATOM 603 OG SER A 44 -1.804 -8.741 -6.293 1.00 0.00 O ATOM 0 H SER A 44 1.015 -8.873 -4.910 1.00 0.00 H new ATOM 0 HA SER A 44 -0.392 -10.875 -6.621 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.001 -7.850 -6.768 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.733 -8.779 -8.060 1.00 0.00 H new ATOM 0 HG SER A 44 -2.482 -8.302 -6.848 1.00 0.00 H new ATOM 609 N ASN A 45 2.550 -10.617 -6.944 1.00 0.00 N ATOM 610 CA ASN A 45 3.766 -10.804 -7.786 1.00 0.00 C ATOM 611 C ASN A 45 4.383 -9.440 -8.109 1.00 0.00 C ATOM 612 O ASN A 45 5.327 -9.340 -8.868 1.00 0.00 O ATOM 613 CB ASN A 45 3.381 -11.510 -9.089 1.00 0.00 C ATOM 614 CG ASN A 45 4.555 -12.364 -9.575 1.00 0.00 C ATOM 615 OD1 ASN A 45 5.762 -12.096 -9.156 1.00 0.00 O flip ATOM 616 ND2 ASN A 45 4.372 -13.287 -10.345 1.00 0.00 N flip ATOM 0 H ASN A 45 2.659 -10.875 -5.963 1.00 0.00 H new ATOM 0 HA ASN A 45 4.491 -11.410 -7.243 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.503 -12.137 -8.930 1.00 0.00 H new ATOM 0 HB3 ASN A 45 3.114 -10.775 -9.848 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.430 -13.498 -10.673 1.00 0.00 H new ATOM 0 HD22 ASN A 45 5.161 -13.850 -10.662 1.00 0.00 H new ATOM 623 N GLY A 46 3.857 -8.389 -7.541 1.00 0.00 N ATOM 624 CA GLY A 46 4.416 -7.035 -7.818 1.00 0.00 C ATOM 625 C GLY A 46 3.657 -6.403 -8.986 1.00 0.00 C ATOM 626 O GLY A 46 4.185 -5.586 -9.714 1.00 0.00 O ATOM 0 H GLY A 46 3.065 -8.409 -6.898 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.332 -6.406 -6.932 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.477 -7.109 -8.056 1.00 0.00 H new ATOM 630 N THR A 47 2.421 -6.778 -9.169 1.00 0.00 N ATOM 631 CA THR A 47 1.625 -6.202 -10.288 1.00 0.00 C ATOM 632 C THR A 47 0.621 -5.192 -9.729 1.00 0.00 C ATOM 633 O THR A 47 -0.425 -4.960 -10.300 1.00 0.00 O ATOM 634 CB THR A 47 0.873 -7.325 -11.004 1.00 0.00 C ATOM 635 OG1 THR A 47 0.186 -8.119 -10.045 1.00 0.00 O ATOM 636 CG2 THR A 47 1.867 -8.199 -11.773 1.00 0.00 C ATOM 0 H THR A 47 1.928 -7.459 -8.591 1.00 0.00 H new ATOM 0 HA THR A 47 2.290 -5.702 -10.992 1.00 0.00 H new ATOM 0 HB THR A 47 0.155 -6.894 -11.702 1.00 0.00 H new ATOM 0 HG1 THR A 47 0.791 -8.805 -9.694 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.330 -8.999 -12.283 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.394 -7.590 -12.508 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.586 -8.631 -11.077 1.00 0.00 H new ATOM 644 N LEU A 48 0.930 -4.592 -8.613 1.00 0.00 N ATOM 645 CA LEU A 48 -0.009 -3.600 -8.015 1.00 0.00 C ATOM 646 C LEU A 48 0.681 -2.238 -7.901 1.00 0.00 C ATOM 647 O LEU A 48 1.865 -2.150 -7.644 1.00 0.00 O ATOM 648 CB LEU A 48 -0.428 -4.074 -6.623 1.00 0.00 C ATOM 649 CG LEU A 48 -1.948 -3.979 -6.489 1.00 0.00 C ATOM 650 CD1 LEU A 48 -2.603 -5.141 -7.240 1.00 0.00 C ATOM 651 CD2 LEU A 48 -2.335 -4.047 -5.011 1.00 0.00 C ATOM 0 H LEU A 48 1.792 -4.745 -8.089 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.889 -3.507 -8.652 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.102 -5.102 -6.463 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.054 -3.464 -5.859 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.290 -3.035 -6.912 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.687 -5.072 -7.144 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.329 -5.094 -8.294 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.261 -6.086 -6.818 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.419 -3.979 -4.915 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.992 -4.991 -4.588 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.871 -3.219 -4.475 1.00 0.00 H new ATOM 663 N THR A 49 -0.056 -1.176 -8.087 1.00 0.00 N ATOM 664 CA THR A 49 0.550 0.181 -7.986 1.00 0.00 C ATOM 665 C THR A 49 -0.330 1.067 -7.107 1.00 0.00 C ATOM 666 O THR A 49 -0.992 0.604 -6.202 1.00 0.00 O ATOM 667 CB THR A 49 0.670 0.797 -9.384 1.00 0.00 C ATOM 668 OG1 THR A 49 -0.624 1.121 -9.873 1.00 0.00 O ATOM 669 CG2 THR A 49 1.340 -0.201 -10.329 1.00 0.00 C ATOM 0 H THR A 49 -1.052 -1.191 -8.305 1.00 0.00 H new ATOM 0 HA THR A 49 1.543 0.103 -7.542 1.00 0.00 H new ATOM 0 HB THR A 49 1.274 1.703 -9.329 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.547 1.516 -10.766 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.424 0.239 -11.323 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.334 -0.445 -9.955 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.740 -1.109 -10.384 1.00 0.00 H new ATOM 677 N LEU A 50 -0.331 2.340 -7.367 1.00 0.00 N ATOM 678 CA LEU A 50 -1.157 3.279 -6.555 1.00 0.00 C ATOM 679 C LEU A 50 -2.215 3.928 -7.449 1.00 0.00 C ATOM 680 O LEU A 50 -1.999 4.151 -8.623 1.00 0.00 O ATOM 681 CB LEU A 50 -0.259 4.372 -5.964 1.00 0.00 C ATOM 682 CG LEU A 50 -1.108 5.375 -5.181 1.00 0.00 C ATOM 683 CD1 LEU A 50 -0.723 5.329 -3.700 1.00 0.00 C ATOM 684 CD2 LEU A 50 -0.857 6.781 -5.729 1.00 0.00 C ATOM 0 H LEU A 50 0.209 2.778 -8.114 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.643 2.729 -5.749 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.489 3.926 -5.309 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.280 4.883 -6.762 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.163 5.121 -5.287 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.329 6.044 -3.144 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.896 4.326 -3.310 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.331 5.584 -3.590 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.460 7.500 -5.175 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.198 7.031 -5.620 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.131 6.815 -6.784 1.00 0.00 H new ATOM 696 N SER A 51 -3.351 4.245 -6.897 1.00 0.00 N ATOM 697 CA SER A 51 -4.416 4.891 -7.709 1.00 0.00 C ATOM 698 C SER A 51 -4.735 6.255 -7.100 1.00 0.00 C ATOM 699 O SER A 51 -5.095 7.187 -7.790 1.00 0.00 O ATOM 700 CB SER A 51 -5.670 4.018 -7.708 1.00 0.00 C ATOM 701 OG SER A 51 -6.134 3.862 -9.044 1.00 0.00 O ATOM 0 H SER A 51 -3.588 4.084 -5.918 1.00 0.00 H new ATOM 0 HA SER A 51 -4.075 5.014 -8.737 1.00 0.00 H new ATOM 0 HB2 SER A 51 -5.449 3.044 -7.271 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.445 4.475 -7.092 1.00 0.00 H new ATOM 0 HG SER A 51 -6.938 3.301 -9.048 1.00 0.00 H new ATOM 707 N HIS A 52 -4.596 6.380 -5.806 1.00 0.00 N ATOM 708 CA HIS A 52 -4.882 7.684 -5.154 1.00 0.00 C ATOM 709 C HIS A 52 -4.700 7.544 -3.634 1.00 0.00 C ATOM 710 O HIS A 52 -5.524 6.978 -2.944 1.00 0.00 O ATOM 711 CB HIS A 52 -6.319 8.127 -5.519 1.00 0.00 C ATOM 712 CG HIS A 52 -7.122 8.469 -4.287 1.00 0.00 C ATOM 713 ND1 HIS A 52 -8.293 7.804 -3.960 1.00 0.00 N ATOM 714 CD2 HIS A 52 -6.929 9.398 -3.296 1.00 0.00 C ATOM 715 CE1 HIS A 52 -8.756 8.337 -2.814 1.00 0.00 C ATOM 716 NE2 HIS A 52 -7.960 9.313 -2.366 1.00 0.00 N ATOM 0 H HIS A 52 -4.297 5.635 -5.177 1.00 0.00 H new ATOM 0 HA HIS A 52 -4.190 8.449 -5.506 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.277 8.993 -6.179 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.818 7.330 -6.070 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -8.725 7.048 -4.491 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -6.102 10.091 -3.246 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -9.660 8.016 -2.317 1.00 0.00 H new ATOM 724 N PHE A 53 -3.623 8.064 -3.114 1.00 0.00 N ATOM 725 CA PHE A 53 -3.373 7.980 -1.651 1.00 0.00 C ATOM 726 C PHE A 53 -4.656 8.324 -0.890 1.00 0.00 C ATOM 727 O PHE A 53 -4.945 9.473 -0.626 1.00 0.00 O ATOM 728 CB PHE A 53 -2.277 8.978 -1.280 1.00 0.00 C ATOM 729 CG PHE A 53 -0.950 8.502 -1.820 1.00 0.00 C ATOM 730 CD1 PHE A 53 -0.598 8.768 -3.148 1.00 0.00 C ATOM 731 CD2 PHE A 53 -0.070 7.798 -0.991 1.00 0.00 C ATOM 732 CE1 PHE A 53 0.633 8.330 -3.647 1.00 0.00 C ATOM 733 CE2 PHE A 53 1.163 7.358 -1.490 1.00 0.00 C ATOM 734 CZ PHE A 53 1.513 7.624 -2.818 1.00 0.00 C ATOM 0 H PHE A 53 -2.900 8.548 -3.646 1.00 0.00 H new ATOM 0 HA PHE A 53 -3.061 6.970 -1.387 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.514 9.961 -1.687 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.222 9.086 -0.197 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.277 9.312 -3.788 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.341 7.594 0.034 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.905 8.536 -4.672 1.00 0.00 H new ATOM 0 HE2 PHE A 53 1.842 6.814 -0.850 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.463 7.284 -3.204 1.00 0.00 H new ATOM 744 N GLY A 54 -5.427 7.332 -0.537 1.00 0.00 N ATOM 745 CA GLY A 54 -6.694 7.593 0.205 1.00 0.00 C ATOM 746 C GLY A 54 -7.728 6.543 -0.196 1.00 0.00 C ATOM 747 O GLY A 54 -7.731 6.061 -1.310 1.00 0.00 O ATOM 0 H GLY A 54 -5.234 6.349 -0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.516 7.555 1.280 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -7.065 8.593 -0.022 1.00 0.00 H new ATOM 751 N LYS A 55 -8.605 6.178 0.698 1.00 0.00 N ATOM 752 CA LYS A 55 -9.628 5.153 0.357 1.00 0.00 C ATOM 753 C LYS A 55 -10.381 5.583 -0.903 1.00 0.00 C ATOM 754 O LYS A 55 -10.755 6.730 -1.056 1.00 0.00 O ATOM 755 CB LYS A 55 -10.606 4.997 1.526 1.00 0.00 C ATOM 756 CG LYS A 55 -11.544 6.205 1.588 1.00 0.00 C ATOM 757 CD LYS A 55 -12.679 5.919 2.574 1.00 0.00 C ATOM 758 CE LYS A 55 -12.108 5.744 3.982 1.00 0.00 C ATOM 759 NZ LYS A 55 -12.789 4.600 4.652 1.00 0.00 N ATOM 0 H LYS A 55 -8.657 6.545 1.648 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.140 4.196 0.171 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -11.186 4.082 1.406 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -10.055 4.905 2.462 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.992 7.092 1.899 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.951 6.414 0.599 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -13.399 6.738 2.562 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -13.216 5.019 2.274 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -11.034 5.564 3.931 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.251 6.657 4.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -12.403 4.479 5.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.810 4.790 4.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.631 3.731 4.102 1.00 0.00 H new ATOM 773 N CYS A 56 -10.602 4.673 -1.812 1.00 0.00 N ATOM 774 CA CYS A 56 -11.327 5.033 -3.062 1.00 0.00 C ATOM 775 C CYS A 56 -12.835 4.945 -2.817 1.00 0.00 C ATOM 776 O CYS A 56 -13.455 4.058 -3.380 1.00 0.00 O ATOM 777 CB CYS A 56 -10.932 4.063 -4.178 1.00 0.00 C ATOM 778 SG CYS A 56 -9.603 4.792 -5.168 1.00 0.00 S ATOM 779 OXT CYS A 56 -13.342 5.765 -2.070 1.00 0.00 O ATOM 0 H CYS A 56 -10.312 3.698 -1.743 1.00 0.00 H new ATOM 0 HA CYS A 56 -11.065 6.049 -3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.604 3.115 -3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.794 3.847 -4.809 1.00 0.00 H new