USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 331 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 48 SER OG : rot 180:sc= 0.0279 USER MOD Set 1.2: A 49 GLN : amide:sc= 0.0433 K(o=0.071,f=-0.46) USER MOD Set 2.1: A 32 TYR OH : rot 30:sc= -0.0151 USER MOD Set 2.2: A 38 ASN : amide:sc= -1.42 K(o=-1.7,f=-5.5!) USER MOD Set 2.3: A 40 MET CE :methyl 135:sc= -0.286 (180deg=-0.293) USER MOD Single : A 7 MET CE :methyl 140:sc= -0.314 (180deg=-1.01) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.181 USER MOD Single : A 10 LYS NZ :NH3+ -156:sc= 1.23 (180deg=1.09) USER MOD Single : A 14 MET CE :methyl 159:sc= -0.757 (180deg=-1.37) USER MOD Single : A 17 THR OG1 : rot 180:sc=0.000357 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc=-0.00702 (180deg=-0.139) USER MOD Single : A 27 THR OG1 : rot -14:sc= 0.4 USER MOD Single : A 31 SER OG : rot 180:sc= -1.07 USER MOD Single : A 33 HIS : no HE2:sc= 1.12 K(o=1.1,f=-4.7!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 34 N VAL A 6 1.712 1.842 10.130 1.00 0.00 N ATOM 35 CA VAL A 6 1.259 2.910 9.255 1.00 0.00 C ATOM 36 C VAL A 6 2.097 2.982 7.993 1.00 0.00 C ATOM 37 O VAL A 6 3.299 2.716 8.014 1.00 0.00 O ATOM 38 CB VAL A 6 1.284 4.282 9.961 1.00 0.00 C ATOM 39 CG1 VAL A 6 0.190 4.360 11.008 1.00 0.00 C ATOM 40 CG2 VAL A 6 2.643 4.549 10.589 1.00 0.00 C ATOM 0 HA VAL A 6 0.229 2.674 8.989 1.00 0.00 H new ATOM 0 HB VAL A 6 1.103 5.051 9.210 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.222 5.334 11.496 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.781 4.225 10.531 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.341 3.577 11.751 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.632 5.522 11.080 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.863 3.775 11.324 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.410 4.542 9.814 1.00 0.00 H new ATOM 50 N MET A 7 1.448 3.327 6.894 1.00 0.00 N ATOM 51 CA MET A 7 2.126 3.491 5.622 1.00 0.00 C ATOM 52 C MET A 7 1.647 4.765 4.941 1.00 0.00 C ATOM 53 O MET A 7 0.502 4.850 4.495 1.00 0.00 O ATOM 54 CB MET A 7 1.871 2.282 4.718 1.00 0.00 C ATOM 55 CG MET A 7 2.548 2.378 3.360 1.00 0.00 C ATOM 56 SD MET A 7 2.192 0.957 2.306 1.00 0.00 S ATOM 57 CE MET A 7 0.408 1.070 2.179 1.00 0.00 C ATOM 0 H MET A 7 0.443 3.500 6.859 1.00 0.00 H new ATOM 0 HA MET A 7 3.198 3.565 5.804 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.219 1.382 5.224 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.797 2.170 4.571 1.00 0.00 H new ATOM 0 HG2 MET A 7 2.221 3.289 2.859 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.626 2.461 3.500 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.100 0.834 1.160 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.051 0.363 2.870 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.089 2.082 2.429 1.00 0.00 H new ATOM 67 N ALA A 8 2.511 5.761 4.889 1.00 0.00 N ATOM 68 CA ALA A 8 2.183 7.011 4.230 1.00 0.00 C ATOM 69 C ALA A 8 2.573 6.942 2.764 1.00 0.00 C ATOM 70 O ALA A 8 3.735 6.700 2.430 1.00 0.00 O ATOM 71 CB ALA A 8 2.880 8.175 4.912 1.00 0.00 C ATOM 0 H ALA A 8 3.446 5.729 5.295 1.00 0.00 H new ATOM 0 HA ALA A 8 1.107 7.172 4.301 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.621 9.103 4.403 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.561 8.231 5.953 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.959 8.028 4.871 1.00 0.00 H new ATOM 77 N THR A 9 1.603 7.134 1.888 1.00 0.00 N ATOM 78 CA THR A 9 1.849 7.051 0.463 1.00 0.00 C ATOM 79 C THR A 9 2.341 8.385 -0.084 1.00 0.00 C ATOM 80 O THR A 9 2.452 9.367 0.652 1.00 0.00 O ATOM 81 CB THR A 9 0.583 6.607 -0.290 1.00 0.00 C ATOM 82 OG1 THR A 9 -0.519 7.452 0.065 1.00 0.00 O ATOM 83 CG2 THR A 9 0.246 5.158 0.032 1.00 0.00 C ATOM 0 H THR A 9 0.638 7.348 2.140 1.00 0.00 H new ATOM 0 HA THR A 9 2.626 6.303 0.306 1.00 0.00 H new ATOM 0 HB THR A 9 0.772 6.690 -1.360 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.321 7.165 -0.419 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.652 4.864 -0.511 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.076 4.517 -0.265 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.073 5.054 1.103 1.00 0.00 H new ATOM 91 N LYS A 10 2.635 8.406 -1.378 1.00 0.00 N ATOM 92 CA LYS A 10 3.144 9.595 -2.052 1.00 0.00 C ATOM 93 C LYS A 10 2.114 10.724 -2.009 1.00 0.00 C ATOM 94 O LYS A 10 2.454 11.902 -2.133 1.00 0.00 O ATOM 95 CB LYS A 10 3.506 9.232 -3.493 1.00 0.00 C ATOM 96 CG LYS A 10 4.078 10.372 -4.316 1.00 0.00 C ATOM 97 CD LYS A 10 4.616 9.858 -5.640 1.00 0.00 C ATOM 98 CE LYS A 10 3.543 9.120 -6.428 1.00 0.00 C ATOM 99 NZ LYS A 10 4.107 8.421 -7.610 1.00 0.00 N ATOM 0 H LYS A 10 2.527 7.598 -1.991 1.00 0.00 H new ATOM 0 HA LYS A 10 4.037 9.952 -1.539 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.230 8.417 -3.476 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.613 8.855 -3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.306 11.120 -4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.876 10.865 -3.760 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.993 10.693 -6.230 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.459 9.191 -5.458 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.049 8.396 -5.779 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.781 9.828 -6.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.361 8.285 -8.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.874 8.993 -8.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.482 7.495 -7.320 1.00 0.00 H new ATOM 113 N ASP A 11 0.854 10.346 -1.821 1.00 0.00 N ATOM 114 CA ASP A 11 -0.228 11.307 -1.644 1.00 0.00 C ATOM 115 C ASP A 11 -0.046 12.095 -0.347 1.00 0.00 C ATOM 116 O ASP A 11 -0.366 13.283 -0.275 1.00 0.00 O ATOM 117 CB ASP A 11 -1.580 10.581 -1.640 1.00 0.00 C ATOM 118 CG ASP A 11 -2.707 11.432 -1.091 1.00 0.00 C ATOM 119 OD1 ASP A 11 -3.170 12.352 -1.792 1.00 0.00 O ATOM 120 OD2 ASP A 11 -3.147 11.172 0.046 1.00 0.00 O ATOM 0 H ASP A 11 0.556 9.371 -1.787 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.205 12.010 -2.476 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.825 10.275 -2.657 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.496 9.671 -1.045 1.00 0.00 H new ATOM 125 N GLY A 12 0.496 11.436 0.667 1.00 0.00 N ATOM 126 CA GLY A 12 0.704 12.082 1.947 1.00 0.00 C ATOM 127 C GLY A 12 -0.249 11.574 3.007 1.00 0.00 C ATOM 128 O GLY A 12 -0.162 11.968 4.172 1.00 0.00 O ATOM 0 H GLY A 12 0.796 10.462 0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.730 11.915 2.274 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.577 13.159 1.833 1.00 0.00 H new ATOM 132 N ARG A 13 -1.167 10.705 2.602 1.00 0.00 N ATOM 133 CA ARG A 13 -2.113 10.108 3.533 1.00 0.00 C ATOM 134 C ARG A 13 -1.432 9.013 4.343 1.00 0.00 C ATOM 135 O ARG A 13 -0.707 8.178 3.794 1.00 0.00 O ATOM 136 CB ARG A 13 -3.328 9.539 2.789 1.00 0.00 C ATOM 137 CG ARG A 13 -2.977 8.460 1.777 1.00 0.00 C ATOM 138 CD ARG A 13 -4.201 7.986 1.011 1.00 0.00 C ATOM 139 NE ARG A 13 -4.834 9.073 0.264 1.00 0.00 N ATOM 140 CZ ARG A 13 -5.952 8.937 -0.451 1.00 0.00 C ATOM 141 NH1 ARG A 13 -6.517 7.743 -0.588 1.00 0.00 N ATOM 142 NH2 ARG A 13 -6.495 9.994 -1.047 1.00 0.00 N ATOM 0 H ARG A 13 -1.275 10.399 1.635 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.462 10.886 4.212 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.028 9.128 3.516 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.842 10.352 2.276 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.236 8.846 1.076 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.520 7.614 2.291 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.913 7.192 0.322 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.921 7.557 1.708 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.393 9.992 0.292 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.096 6.926 -0.146 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.372 7.643 -1.135 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.057 10.911 -0.958 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.350 9.888 -1.593 1.00 0.00 H new ATOM 156 N MET A 14 -1.650 9.037 5.644 1.00 0.00 N ATOM 157 CA MET A 14 -1.106 8.020 6.526 1.00 0.00 C ATOM 158 C MET A 14 -2.092 6.865 6.632 1.00 0.00 C ATOM 159 O MET A 14 -3.086 6.950 7.352 1.00 0.00 O ATOM 160 CB MET A 14 -0.823 8.600 7.916 1.00 0.00 C ATOM 161 CG MET A 14 -0.109 7.633 8.846 1.00 0.00 C ATOM 162 SD MET A 14 1.587 7.305 8.328 1.00 0.00 S ATOM 163 CE MET A 14 2.306 8.940 8.491 1.00 0.00 C ATOM 0 H MET A 14 -2.202 9.753 6.116 1.00 0.00 H new ATOM 0 HA MET A 14 -0.164 7.660 6.111 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.218 9.501 7.808 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.765 8.902 8.373 1.00 0.00 H new ATOM 0 HG2 MET A 14 -0.105 8.042 9.857 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.662 6.695 8.884 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.389 8.854 8.576 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.057 9.536 7.613 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.909 9.425 9.383 1.00 0.00 H new ATOM 173 N ILE A 15 -1.832 5.803 5.890 1.00 0.00 N ATOM 174 CA ILE A 15 -2.722 4.655 5.873 1.00 0.00 C ATOM 175 C ILE A 15 -2.468 3.753 7.075 1.00 0.00 C ATOM 176 O ILE A 15 -1.350 3.283 7.289 1.00 0.00 O ATOM 177 CB ILE A 15 -2.568 3.838 4.570 1.00 0.00 C ATOM 178 CG1 ILE A 15 -2.859 4.719 3.349 1.00 0.00 C ATOM 179 CG2 ILE A 15 -3.497 2.632 4.588 1.00 0.00 C ATOM 180 CD1 ILE A 15 -2.686 4.003 2.026 1.00 0.00 C ATOM 0 H ILE A 15 -1.012 5.711 5.291 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.741 5.038 5.922 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.540 3.483 4.503 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.880 5.094 3.418 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.199 5.586 3.372 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.377 2.067 3.664 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.250 1.995 5.438 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.530 2.970 4.675 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.909 4.689 1.209 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.658 3.651 1.934 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.366 3.152 1.981 1.00 0.00 H new ATOM 192 N LEU A 16 -3.509 3.539 7.866 1.00 0.00 N ATOM 193 CA LEU A 16 -3.431 2.637 9.002 1.00 0.00 C ATOM 194 C LEU A 16 -3.457 1.203 8.495 1.00 0.00 C ATOM 195 O LEU A 16 -4.491 0.713 8.040 1.00 0.00 O ATOM 196 CB LEU A 16 -4.587 2.875 9.982 1.00 0.00 C ATOM 197 CG LEU A 16 -4.697 4.287 10.579 1.00 0.00 C ATOM 198 CD1 LEU A 16 -3.337 4.802 11.020 1.00 0.00 C ATOM 199 CD2 LEU A 16 -5.349 5.251 9.597 1.00 0.00 C ATOM 0 H LEU A 16 -4.420 3.980 7.740 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.501 2.825 9.539 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.522 2.647 9.470 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.491 2.164 10.802 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.335 4.224 11.460 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.445 5.803 11.438 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.923 4.135 11.777 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.666 4.838 10.162 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.413 6.241 10.048 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.751 5.304 8.688 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.351 4.898 9.352 1.00 0.00 H new ATOM 211 N THR A 17 -2.319 0.543 8.568 1.00 0.00 N ATOM 212 CA THR A 17 -2.145 -0.746 7.926 1.00 0.00 C ATOM 213 C THR A 17 -2.021 -1.884 8.924 1.00 0.00 C ATOM 214 O THR A 17 -1.427 -1.734 9.993 1.00 0.00 O ATOM 215 CB THR A 17 -0.883 -0.755 7.034 1.00 0.00 C ATOM 216 OG1 THR A 17 0.206 -0.093 7.702 1.00 0.00 O ATOM 217 CG2 THR A 17 -1.152 -0.079 5.699 1.00 0.00 C ATOM 0 H THR A 17 -1.496 0.880 9.068 1.00 0.00 H new ATOM 0 HA THR A 17 -3.041 -0.900 7.324 1.00 0.00 H new ATOM 0 HB THR A 17 -0.613 -1.794 6.848 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.999 -0.107 7.127 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.247 -0.100 5.092 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.951 -0.607 5.178 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.451 0.955 5.869 1.00 0.00 H new ATOM 225 N ASP A 18 -2.600 -3.020 8.578 1.00 0.00 N ATOM 226 CA ASP A 18 -2.199 -4.262 9.195 1.00 0.00 C ATOM 227 C ASP A 18 -0.829 -4.584 8.639 1.00 0.00 C ATOM 228 O ASP A 18 -0.646 -4.584 7.419 1.00 0.00 O ATOM 229 CB ASP A 18 -3.192 -5.389 8.899 1.00 0.00 C ATOM 230 CG ASP A 18 -2.698 -6.738 9.387 1.00 0.00 C ATOM 231 OD1 ASP A 18 -2.344 -6.852 10.581 1.00 0.00 O ATOM 232 OD2 ASP A 18 -2.660 -7.687 8.577 1.00 0.00 O ATOM 0 H ASP A 18 -3.340 -3.104 7.881 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.176 -4.165 10.280 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.147 -5.162 9.373 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.372 -5.438 7.825 1.00 0.00 H new ATOM 237 N GLY A 19 0.130 -4.817 9.522 1.00 0.00 N ATOM 238 CA GLY A 19 1.531 -4.837 9.109 1.00 0.00 C ATOM 239 C GLY A 19 1.789 -5.882 8.062 1.00 0.00 C ATOM 240 O GLY A 19 0.974 -6.802 7.944 1.00 0.00 O ATOM 0 H GLY A 19 -0.028 -4.993 10.514 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.810 -3.857 8.721 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.163 -5.028 9.976 1.00 0.00 H new ATOM 244 N LYS A 20 2.892 -5.747 7.288 1.00 0.00 N ATOM 245 CA LYS A 20 3.229 -6.774 6.298 1.00 0.00 C ATOM 246 C LYS A 20 2.631 -6.475 4.930 1.00 0.00 C ATOM 247 O LYS A 20 1.602 -7.037 4.550 1.00 0.00 O ATOM 248 CB LYS A 20 2.904 -8.208 6.748 1.00 0.00 C ATOM 249 CG LYS A 20 3.732 -8.673 7.933 1.00 0.00 C ATOM 250 CD LYS A 20 3.252 -10.018 8.449 1.00 0.00 C ATOM 251 CE LYS A 20 4.141 -10.528 9.565 1.00 0.00 C ATOM 252 NZ LYS A 20 4.169 -9.608 10.733 1.00 0.00 N ATOM 0 H LYS A 20 3.540 -4.960 7.333 1.00 0.00 H new ATOM 0 HA LYS A 20 4.314 -6.728 6.207 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.847 -8.268 7.007 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.066 -8.888 5.912 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.780 -8.746 7.641 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.675 -7.933 8.732 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.228 -9.927 8.810 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.239 -10.740 7.632 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.789 -11.508 9.887 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.154 -10.661 9.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.648 -10.073 11.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.683 -8.740 10.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.196 -9.366 11.008 1.00 0.00 H new ATOM 266 N PRO A 21 3.243 -5.536 4.194 1.00 0.00 N ATOM 267 CA PRO A 21 2.825 -5.202 2.844 1.00 0.00 C ATOM 268 C PRO A 21 3.507 -6.082 1.802 1.00 0.00 C ATOM 269 O PRO A 21 4.737 -6.208 1.776 1.00 0.00 O ATOM 270 CB PRO A 21 3.262 -3.748 2.705 1.00 0.00 C ATOM 271 CG PRO A 21 4.464 -3.615 3.580 1.00 0.00 C ATOM 272 CD PRO A 21 4.380 -4.707 4.627 1.00 0.00 C ATOM 0 HA PRO A 21 1.758 -5.355 2.682 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.500 -3.506 1.669 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.470 -3.067 3.018 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.378 -3.713 2.995 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.490 -2.632 4.051 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.302 -5.287 4.672 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.215 -4.293 5.622 1.00 0.00 H new ATOM 280 N GLU A 22 2.702 -6.700 0.959 1.00 0.00 N ATOM 281 CA GLU A 22 3.210 -7.576 -0.083 1.00 0.00 C ATOM 282 C GLU A 22 3.586 -6.771 -1.316 1.00 0.00 C ATOM 283 O GLU A 22 2.715 -6.298 -2.047 1.00 0.00 O ATOM 284 CB GLU A 22 2.169 -8.639 -0.445 1.00 0.00 C ATOM 285 CG GLU A 22 1.869 -9.605 0.688 1.00 0.00 C ATOM 286 CD GLU A 22 3.068 -10.453 1.048 1.00 0.00 C ATOM 287 OE1 GLU A 22 3.917 -9.995 1.841 1.00 0.00 O ATOM 288 OE2 GLU A 22 3.176 -11.583 0.530 1.00 0.00 O ATOM 0 H GLU A 22 1.686 -6.611 0.975 1.00 0.00 H new ATOM 0 HA GLU A 22 4.102 -8.076 0.294 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.245 -8.144 -0.744 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.522 -9.203 -1.308 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.546 -9.044 1.565 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.041 -10.253 0.401 1.00 0.00 H new ATOM 295 N ILE A 23 4.881 -6.603 -1.531 1.00 0.00 N ATOM 296 CA ILE A 23 5.371 -5.849 -2.674 1.00 0.00 C ATOM 297 C ILE A 23 5.500 -6.754 -3.891 1.00 0.00 C ATOM 298 O ILE A 23 6.419 -7.567 -3.981 1.00 0.00 O ATOM 299 CB ILE A 23 6.734 -5.188 -2.379 1.00 0.00 C ATOM 300 CG1 ILE A 23 6.654 -4.376 -1.084 1.00 0.00 C ATOM 301 CG2 ILE A 23 7.154 -4.298 -3.544 1.00 0.00 C ATOM 302 CD1 ILE A 23 7.953 -3.692 -0.712 1.00 0.00 C ATOM 0 H ILE A 23 5.613 -6.979 -0.928 1.00 0.00 H new ATOM 0 HA ILE A 23 4.645 -5.062 -2.878 1.00 0.00 H new ATOM 0 HB ILE A 23 7.485 -5.968 -2.255 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.873 -3.622 -1.186 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.355 -5.036 -0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.117 -3.838 -3.322 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.239 -4.899 -4.449 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.406 -3.519 -3.695 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.819 -3.136 0.216 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.733 -4.441 -0.577 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.243 -3.005 -1.507 1.00 0.00 H new ATOM 314 N ASP A 24 4.559 -6.618 -4.811 1.00 0.00 N ATOM 315 CA ASP A 24 4.545 -7.412 -6.032 1.00 0.00 C ATOM 316 C ASP A 24 5.425 -6.773 -7.101 1.00 0.00 C ATOM 317 O ASP A 24 5.437 -5.552 -7.259 1.00 0.00 O ATOM 318 CB ASP A 24 3.105 -7.556 -6.536 1.00 0.00 C ATOM 319 CG ASP A 24 3.030 -8.049 -7.964 1.00 0.00 C ATOM 320 OD1 ASP A 24 3.008 -9.278 -8.179 1.00 0.00 O ATOM 321 OD2 ASP A 24 2.994 -7.206 -8.882 1.00 0.00 O ATOM 0 H ASP A 24 3.786 -5.957 -4.735 1.00 0.00 H new ATOM 0 HA ASP A 24 4.946 -8.402 -5.814 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.566 -8.248 -5.889 1.00 0.00 H new ATOM 0 HB3 ASP A 24 2.601 -6.592 -6.462 1.00 0.00 H new ATOM 326 N ASP A 25 6.166 -7.601 -7.826 1.00 0.00 N ATOM 327 CA ASP A 25 7.048 -7.117 -8.881 1.00 0.00 C ATOM 328 C ASP A 25 6.525 -7.504 -10.265 1.00 0.00 C ATOM 329 O ASP A 25 7.209 -7.321 -11.275 1.00 0.00 O ATOM 330 CB ASP A 25 8.472 -7.652 -8.684 1.00 0.00 C ATOM 331 CG ASP A 25 8.549 -9.167 -8.660 1.00 0.00 C ATOM 332 OD1 ASP A 25 8.376 -9.756 -7.575 1.00 0.00 O ATOM 333 OD2 ASP A 25 8.803 -9.773 -9.723 1.00 0.00 O ATOM 0 H ASP A 25 6.174 -8.613 -7.703 1.00 0.00 H new ATOM 0 HA ASP A 25 7.070 -6.029 -8.819 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.107 -7.276 -9.486 1.00 0.00 H new ATOM 0 HB3 ASP A 25 8.873 -7.260 -7.749 1.00 0.00 H new ATOM 338 N ASP A 26 5.302 -8.016 -10.307 1.00 0.00 N ATOM 339 CA ASP A 26 4.661 -8.400 -11.566 1.00 0.00 C ATOM 340 C ASP A 26 3.963 -7.198 -12.192 1.00 0.00 C ATOM 341 O ASP A 26 4.221 -6.835 -13.344 1.00 0.00 O ATOM 342 CB ASP A 26 3.653 -9.529 -11.320 1.00 0.00 C ATOM 343 CG ASP A 26 2.794 -9.834 -12.535 1.00 0.00 C ATOM 344 OD1 ASP A 26 1.717 -9.223 -12.678 1.00 0.00 O ATOM 345 OD2 ASP A 26 3.191 -10.696 -13.347 1.00 0.00 O ATOM 0 H ASP A 26 4.728 -8.177 -9.480 1.00 0.00 H new ATOM 0 HA ASP A 26 5.427 -8.756 -12.255 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.190 -10.431 -11.027 1.00 0.00 H new ATOM 0 HB3 ASP A 26 3.008 -9.257 -10.485 1.00 0.00 H new ATOM 350 N THR A 27 3.084 -6.584 -11.419 1.00 0.00 N ATOM 351 CA THR A 27 2.372 -5.394 -11.847 1.00 0.00 C ATOM 352 C THR A 27 2.826 -4.192 -11.030 1.00 0.00 C ATOM 353 O THR A 27 2.525 -3.044 -11.365 1.00 0.00 O ATOM 354 CB THR A 27 0.839 -5.572 -11.723 1.00 0.00 C ATOM 355 OG1 THR A 27 0.166 -4.352 -12.059 1.00 0.00 O ATOM 356 CG2 THR A 27 0.445 -6.010 -10.321 1.00 0.00 C ATOM 0 H THR A 27 2.844 -6.897 -10.478 1.00 0.00 H new ATOM 0 HA THR A 27 2.604 -5.226 -12.899 1.00 0.00 H new ATOM 0 HB THR A 27 0.538 -6.352 -12.422 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.812 -3.615 -12.070 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.637 -6.126 -10.267 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.924 -6.961 -10.089 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.766 -5.257 -9.601 1.00 0.00 H new ATOM 364 N GLY A 28 3.552 -4.466 -9.953 1.00 0.00 N ATOM 365 CA GLY A 28 4.089 -3.406 -9.132 1.00 0.00 C ATOM 366 C GLY A 28 3.086 -2.912 -8.116 1.00 0.00 C ATOM 367 O GLY A 28 3.046 -1.725 -7.802 1.00 0.00 O ATOM 0 H GLY A 28 3.777 -5.409 -9.635 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.981 -3.763 -8.617 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.399 -2.577 -9.768 1.00 0.00 H new ATOM 371 N LEU A 29 2.256 -3.816 -7.619 1.00 0.00 N ATOM 372 CA LEU A 29 1.272 -3.455 -6.610 1.00 0.00 C ATOM 373 C LEU A 29 1.737 -3.881 -5.224 1.00 0.00 C ATOM 374 O LEU A 29 2.339 -4.940 -5.056 1.00 0.00 O ATOM 375 CB LEU A 29 -0.087 -4.090 -6.920 1.00 0.00 C ATOM 376 CG LEU A 29 -0.712 -3.686 -8.257 1.00 0.00 C ATOM 377 CD1 LEU A 29 -2.115 -4.257 -8.383 1.00 0.00 C ATOM 378 CD2 LEU A 29 -0.734 -2.174 -8.413 1.00 0.00 C ATOM 0 H LEU A 29 2.243 -4.798 -7.895 1.00 0.00 H new ATOM 0 HA LEU A 29 1.163 -2.371 -6.626 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.026 -5.174 -6.904 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.781 -3.830 -6.121 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.097 -4.099 -9.057 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.544 -3.960 -9.340 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.072 -5.345 -8.327 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.737 -3.877 -7.573 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.183 -1.914 -9.371 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.320 -1.733 -7.606 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.285 -1.789 -8.373 1.00 0.00 H new ATOM 390 N VAL A 30 1.472 -3.042 -4.239 1.00 0.00 N ATOM 391 CA VAL A 30 1.795 -3.356 -2.859 1.00 0.00 C ATOM 392 C VAL A 30 0.520 -3.686 -2.095 1.00 0.00 C ATOM 393 O VAL A 30 -0.293 -2.806 -1.806 1.00 0.00 O ATOM 394 CB VAL A 30 2.533 -2.192 -2.164 1.00 0.00 C ATOM 395 CG1 VAL A 30 2.920 -2.576 -0.741 1.00 0.00 C ATOM 396 CG2 VAL A 30 3.765 -1.786 -2.966 1.00 0.00 C ATOM 0 H VAL A 30 1.031 -2.132 -4.371 1.00 0.00 H new ATOM 0 HA VAL A 30 2.461 -4.219 -2.861 1.00 0.00 H new ATOM 0 HB VAL A 30 1.859 -1.337 -2.115 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.439 -1.743 -0.268 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.022 -2.815 -0.171 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.576 -3.446 -0.765 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.273 -0.964 -2.461 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.442 -2.636 -3.048 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.461 -1.467 -3.963 1.00 0.00 H new ATOM 406 N SER A 31 0.341 -4.962 -1.796 1.00 0.00 N ATOM 407 CA SER A 31 -0.857 -5.433 -1.121 1.00 0.00 C ATOM 408 C SER A 31 -0.752 -5.208 0.386 1.00 0.00 C ATOM 409 O SER A 31 0.246 -5.564 1.009 1.00 0.00 O ATOM 410 CB SER A 31 -1.070 -6.916 -1.415 1.00 0.00 C ATOM 411 OG SER A 31 -0.901 -7.198 -2.797 1.00 0.00 O ATOM 0 H SER A 31 1.016 -5.695 -2.012 1.00 0.00 H new ATOM 0 HA SER A 31 -1.710 -4.867 -1.494 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.366 -7.509 -0.832 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.071 -7.211 -1.101 1.00 0.00 H new ATOM 0 HG SER A 31 -1.042 -8.155 -2.955 1.00 0.00 H new ATOM 417 N TYR A 32 -1.786 -4.618 0.960 1.00 0.00 N ATOM 418 CA TYR A 32 -1.824 -4.341 2.384 1.00 0.00 C ATOM 419 C TYR A 32 -3.225 -4.601 2.920 1.00 0.00 C ATOM 420 O TYR A 32 -4.175 -4.734 2.147 1.00 0.00 O ATOM 421 CB TYR A 32 -1.422 -2.885 2.652 1.00 0.00 C ATOM 422 CG TYR A 32 -2.440 -1.871 2.162 1.00 0.00 C ATOM 423 CD1 TYR A 32 -2.518 -1.518 0.819 1.00 0.00 C ATOM 424 CD2 TYR A 32 -3.335 -1.280 3.044 1.00 0.00 C ATOM 425 CE1 TYR A 32 -3.453 -0.600 0.376 1.00 0.00 C ATOM 426 CE2 TYR A 32 -4.270 -0.363 2.607 1.00 0.00 C ATOM 427 CZ TYR A 32 -4.328 -0.029 1.272 1.00 0.00 C ATOM 428 OH TYR A 32 -5.256 0.891 0.835 1.00 0.00 O ATOM 0 H TYR A 32 -2.619 -4.319 0.454 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.118 -4.998 2.892 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.274 -2.750 3.723 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.464 -2.687 2.170 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.838 -1.968 0.111 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.299 -1.542 4.091 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.496 -0.332 -0.669 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.953 0.091 3.309 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.501 0.693 -0.093 1.00 0.00 H new ATOM 438 N HIS A 33 -3.357 -4.689 4.231 1.00 0.00 N ATOM 439 CA HIS A 33 -4.665 -4.860 4.849 1.00 0.00 C ATOM 440 C HIS A 33 -5.057 -3.591 5.592 1.00 0.00 C ATOM 441 O HIS A 33 -4.247 -3.021 6.325 1.00 0.00 O ATOM 442 CB HIS A 33 -4.673 -6.037 5.837 1.00 0.00 C ATOM 443 CG HIS A 33 -4.109 -7.318 5.304 1.00 0.00 C ATOM 444 ND1 HIS A 33 -3.182 -8.068 5.994 1.00 0.00 N ATOM 445 CD2 HIS A 33 -4.351 -7.990 4.153 1.00 0.00 C ATOM 446 CE1 HIS A 33 -2.875 -9.141 5.295 1.00 0.00 C ATOM 447 NE2 HIS A 33 -3.571 -9.123 4.173 1.00 0.00 N ATOM 0 H HIS A 33 -2.579 -4.645 4.889 1.00 0.00 H new ATOM 0 HA HIS A 33 -5.380 -5.069 4.053 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.108 -5.750 6.724 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.700 -6.215 6.157 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -2.793 -7.829 6.906 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.029 -7.692 3.367 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -2.173 -9.907 5.590 1.00 0.00 H new ATOM 456 N ASP A 34 -6.290 -3.152 5.398 1.00 0.00 N ATOM 457 CA ASP A 34 -6.819 -2.015 6.143 1.00 0.00 C ATOM 458 C ASP A 34 -7.174 -2.446 7.558 1.00 0.00 C ATOM 459 O ASP A 34 -7.180 -3.641 7.860 1.00 0.00 O ATOM 460 CB ASP A 34 -8.067 -1.449 5.463 1.00 0.00 C ATOM 461 CG ASP A 34 -7.841 -0.083 4.849 1.00 0.00 C ATOM 462 OD1 ASP A 34 -6.673 0.313 4.669 1.00 0.00 O ATOM 463 OD2 ASP A 34 -8.840 0.598 4.538 1.00 0.00 O ATOM 0 H ASP A 34 -6.945 -3.563 4.733 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.052 -1.241 6.171 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.395 -2.140 4.687 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.873 -1.384 6.193 1.00 0.00 H new ATOM 468 N GLN A 35 -7.490 -1.480 8.417 1.00 0.00 N ATOM 469 CA GLN A 35 -7.918 -1.782 9.783 1.00 0.00 C ATOM 470 C GLN A 35 -9.183 -2.631 9.774 1.00 0.00 C ATOM 471 O GLN A 35 -9.428 -3.410 10.692 1.00 0.00 O ATOM 472 CB GLN A 35 -8.178 -0.502 10.578 1.00 0.00 C ATOM 473 CG GLN A 35 -6.958 0.379 10.750 1.00 0.00 C ATOM 474 CD GLN A 35 -7.209 1.520 11.718 1.00 0.00 C ATOM 475 OE1 GLN A 35 -7.665 2.592 11.328 1.00 0.00 O ATOM 476 NE2 GLN A 35 -6.909 1.298 12.989 1.00 0.00 N ATOM 0 H GLN A 35 -7.458 -0.485 8.194 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.111 -2.337 10.262 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.959 0.071 10.078 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.561 -0.770 11.563 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -6.124 -0.224 11.109 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -6.664 0.784 9.782 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -6.532 0.394 13.274 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -7.055 2.031 13.683 1.00 0.00 H new ATOM 485 N GLN A 36 -9.984 -2.462 8.729 1.00 0.00 N ATOM 486 CA GLN A 36 -11.209 -3.233 8.562 1.00 0.00 C ATOM 487 C GLN A 36 -10.888 -4.708 8.342 1.00 0.00 C ATOM 488 O GLN A 36 -11.641 -5.590 8.757 1.00 0.00 O ATOM 489 CB GLN A 36 -12.006 -2.696 7.375 1.00 0.00 C ATOM 490 CG GLN A 36 -12.385 -1.232 7.503 1.00 0.00 C ATOM 491 CD GLN A 36 -13.063 -0.697 6.257 1.00 0.00 C ATOM 492 OE1 GLN A 36 -12.404 -0.206 5.343 1.00 0.00 O ATOM 493 NE2 GLN A 36 -14.380 -0.792 6.208 1.00 0.00 N ATOM 0 H GLN A 36 -9.805 -1.793 7.980 1.00 0.00 H new ATOM 0 HA GLN A 36 -11.805 -3.136 9.470 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.421 -2.832 6.465 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -12.914 -3.288 7.261 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -13.050 -1.105 8.357 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -11.490 -0.645 7.706 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -14.891 -1.206 6.988 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -14.886 -0.451 5.390 1.00 0.00 H new ATOM 502 N GLY A 37 -9.758 -4.969 7.700 1.00 0.00 N ATOM 503 CA GLY A 37 -9.362 -6.335 7.426 1.00 0.00 C ATOM 504 C GLY A 37 -9.323 -6.655 5.944 1.00 0.00 C ATOM 505 O GLY A 37 -8.899 -7.741 5.552 1.00 0.00 O ATOM 0 H GLY A 37 -9.108 -4.258 7.364 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.377 -6.515 7.857 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.056 -7.015 7.921 1.00 0.00 H new ATOM 509 N ASN A 38 -9.761 -5.716 5.117 1.00 0.00 N ATOM 510 CA ASN A 38 -9.769 -5.927 3.674 1.00 0.00 C ATOM 511 C ASN A 38 -8.368 -5.778 3.100 1.00 0.00 C ATOM 512 O ASN A 38 -7.535 -5.047 3.641 1.00 0.00 O ATOM 513 CB ASN A 38 -10.732 -4.964 2.967 1.00 0.00 C ATOM 514 CG ASN A 38 -10.383 -3.502 3.168 1.00 0.00 C ATOM 515 OD1 ASN A 38 -9.559 -2.942 2.451 1.00 0.00 O ATOM 516 ND2 ASN A 38 -11.045 -2.862 4.120 1.00 0.00 N ATOM 0 H ASN A 38 -10.113 -4.807 5.416 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.118 -6.944 3.497 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -10.735 -5.185 1.900 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -11.744 -5.141 3.332 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -10.878 -1.868 4.278 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -11.722 -3.363 4.695 1.00 0.00 H new ATOM 523 N ALA A 39 -8.112 -6.489 2.015 1.00 0.00 N ATOM 524 CA ALA A 39 -6.815 -6.459 1.363 1.00 0.00 C ATOM 525 C ALA A 39 -6.855 -5.588 0.115 1.00 0.00 C ATOM 526 O ALA A 39 -7.610 -5.855 -0.822 1.00 0.00 O ATOM 527 CB ALA A 39 -6.364 -7.870 1.014 1.00 0.00 C ATOM 0 H ALA A 39 -8.793 -7.100 1.564 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.095 -6.025 2.056 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.390 -7.830 0.526 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -6.289 -8.464 1.925 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.089 -8.328 0.341 1.00 0.00 H new ATOM 533 N MET A 40 -6.048 -4.542 0.114 1.00 0.00 N ATOM 534 CA MET A 40 -5.968 -3.636 -1.020 1.00 0.00 C ATOM 535 C MET A 40 -4.543 -3.564 -1.546 1.00 0.00 C ATOM 536 O MET A 40 -3.626 -4.097 -0.928 1.00 0.00 O ATOM 537 CB MET A 40 -6.475 -2.245 -0.639 1.00 0.00 C ATOM 538 CG MET A 40 -7.984 -2.180 -0.526 1.00 0.00 C ATOM 539 SD MET A 40 -8.603 -0.517 -0.211 1.00 0.00 S ATOM 540 CE MET A 40 -8.098 -0.286 1.488 1.00 0.00 C ATOM 0 H MET A 40 -5.434 -4.297 0.891 1.00 0.00 H new ATOM 0 HA MET A 40 -6.607 -4.024 -1.813 1.00 0.00 H new ATOM 0 HB2 MET A 40 -6.031 -1.949 0.312 1.00 0.00 H new ATOM 0 HB3 MET A 40 -6.140 -1.524 -1.385 1.00 0.00 H new ATOM 0 HG2 MET A 40 -8.427 -2.557 -1.448 1.00 0.00 H new ATOM 0 HG3 MET A 40 -8.310 -2.840 0.278 1.00 0.00 H new ATOM 0 HE1 MET A 40 -7.657 0.704 1.605 1.00 0.00 H new ATOM 0 HE2 MET A 40 -8.966 -0.376 2.141 1.00 0.00 H new ATOM 0 HE3 MET A 40 -7.363 -1.045 1.756 1.00 0.00 H new ATOM 550 N GLN A 41 -4.357 -2.914 -2.686 1.00 0.00 N ATOM 551 CA GLN A 41 -3.049 -2.860 -3.329 1.00 0.00 C ATOM 552 C GLN A 41 -2.755 -1.457 -3.846 1.00 0.00 C ATOM 553 O GLN A 41 -3.465 -0.955 -4.721 1.00 0.00 O ATOM 554 CB GLN A 41 -2.988 -3.849 -4.499 1.00 0.00 C ATOM 555 CG GLN A 41 -3.095 -5.305 -4.081 1.00 0.00 C ATOM 556 CD GLN A 41 -3.147 -6.248 -5.264 1.00 0.00 C ATOM 557 OE1 GLN A 41 -2.117 -6.707 -5.755 1.00 0.00 O ATOM 558 NE2 GLN A 41 -4.350 -6.553 -5.720 1.00 0.00 N ATOM 0 H GLN A 41 -5.094 -2.416 -3.186 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.301 -3.129 -2.584 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.794 -3.621 -5.197 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.051 -3.703 -5.036 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.242 -5.562 -3.453 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.990 -5.440 -3.474 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.179 -6.149 -5.283 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.450 -7.192 -6.509 1.00 0.00 H new ATOM 567 N ILE A 42 -1.718 -0.824 -3.308 1.00 0.00 N ATOM 568 CA ILE A 42 -1.276 0.468 -3.819 1.00 0.00 C ATOM 569 C ILE A 42 -0.211 0.254 -4.887 1.00 0.00 C ATOM 570 O ILE A 42 0.139 -0.884 -5.197 1.00 0.00 O ATOM 571 CB ILE A 42 -0.702 1.395 -2.722 1.00 0.00 C ATOM 572 CG1 ILE A 42 0.584 0.812 -2.131 1.00 0.00 C ATOM 573 CG2 ILE A 42 -1.735 1.636 -1.629 1.00 0.00 C ATOM 574 CD1 ILE A 42 1.439 1.844 -1.435 1.00 0.00 C ATOM 0 H ILE A 42 -1.172 -1.181 -2.524 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.158 0.959 -4.231 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.458 2.353 -3.182 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.326 0.025 -1.422 1.00 0.00 H new ATOM 0 HG13 ILE A 42 1.164 0.346 -2.928 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -1.312 2.290 -0.867 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.619 2.106 -2.061 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.014 0.685 -1.176 1.00 0.00 H new ATOM 0 HD11 ILE A 42 2.335 1.367 -1.038 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.725 2.619 -2.146 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.875 2.292 -0.617 1.00 0.00 H new ATOM 586 N ASN A 43 0.301 1.332 -5.450 1.00 0.00 N ATOM 587 CA ASN A 43 1.321 1.216 -6.482 1.00 0.00 C ATOM 588 C ASN A 43 2.718 1.305 -5.883 1.00 0.00 C ATOM 589 O ASN A 43 2.933 1.984 -4.878 1.00 0.00 O ATOM 590 CB ASN A 43 1.142 2.301 -7.540 1.00 0.00 C ATOM 591 CG ASN A 43 1.076 1.721 -8.940 1.00 0.00 C ATOM 592 OD1 ASN A 43 -0.002 1.400 -9.437 1.00 0.00 O ATOM 593 ND2 ASN A 43 2.223 1.583 -9.588 1.00 0.00 N ATOM 0 H ASN A 43 0.034 2.288 -5.216 1.00 0.00 H new ATOM 0 HA ASN A 43 1.207 0.239 -6.952 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.229 2.860 -7.335 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.969 3.008 -7.479 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.232 1.199 -10.533 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.097 1.861 -9.142 1.00 0.00 H new ATOM 600 N ARG A 44 3.661 0.609 -6.506 1.00 0.00 N ATOM 601 CA ARG A 44 5.058 0.627 -6.086 1.00 0.00 C ATOM 602 C ARG A 44 5.605 2.053 -6.054 1.00 0.00 C ATOM 603 O ARG A 44 6.332 2.429 -5.136 1.00 0.00 O ATOM 604 CB ARG A 44 5.894 -0.240 -7.036 1.00 0.00 C ATOM 605 CG ARG A 44 7.381 -0.271 -6.717 1.00 0.00 C ATOM 606 CD ARG A 44 7.644 -0.758 -5.301 1.00 0.00 C ATOM 607 NE ARG A 44 9.069 -0.951 -5.042 1.00 0.00 N ATOM 608 CZ ARG A 44 9.739 -0.341 -4.069 1.00 0.00 C ATOM 609 NH1 ARG A 44 9.134 0.570 -3.315 1.00 0.00 N ATOM 610 NH2 ARG A 44 11.021 -0.623 -3.864 1.00 0.00 N ATOM 0 H ARG A 44 3.480 0.016 -7.316 1.00 0.00 H new ATOM 0 HA ARG A 44 5.120 0.221 -5.076 1.00 0.00 H new ATOM 0 HB2 ARG A 44 5.509 -1.259 -7.011 1.00 0.00 H new ATOM 0 HB3 ARG A 44 5.761 0.127 -8.054 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.892 -0.922 -7.426 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.801 0.727 -6.842 1.00 0.00 H new ATOM 0 HD2 ARG A 44 7.241 -0.037 -4.590 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.116 -1.697 -5.137 1.00 0.00 H new ATOM 0 HE ARG A 44 9.582 -1.594 -5.645 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.155 0.802 -3.482 1.00 0.00 H new ATOM 0 HH12 ARG A 44 9.649 1.038 -2.569 1.00 0.00 H new ATOM 0 HH21 ARG A 44 11.493 -1.309 -4.454 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.533 -0.154 -3.117 1.00 0.00 H new ATOM 624 N ASP A 45 5.218 2.842 -7.052 1.00 0.00 N ATOM 625 CA ASP A 45 5.686 4.223 -7.196 1.00 0.00 C ATOM 626 C ASP A 45 5.003 5.152 -6.199 1.00 0.00 C ATOM 627 O ASP A 45 5.257 6.356 -6.188 1.00 0.00 O ATOM 628 CB ASP A 45 5.393 4.739 -8.609 1.00 0.00 C ATOM 629 CG ASP A 45 5.878 3.807 -9.694 1.00 0.00 C ATOM 630 OD1 ASP A 45 5.157 2.835 -10.001 1.00 0.00 O ATOM 631 OD2 ASP A 45 6.962 4.061 -10.260 1.00 0.00 O ATOM 0 H ASP A 45 4.572 2.546 -7.784 1.00 0.00 H new ATOM 0 HA ASP A 45 6.759 4.219 -7.006 1.00 0.00 H new ATOM 0 HB2 ASP A 45 4.319 4.887 -8.719 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.864 5.713 -8.738 1.00 0.00 H new ATOM 636 N ASP A 46 4.122 4.604 -5.378 1.00 0.00 N ATOM 637 CA ASP A 46 3.325 5.421 -4.475 1.00 0.00 C ATOM 638 C ASP A 46 3.720 5.171 -3.021 1.00 0.00 C ATOM 639 O ASP A 46 3.182 5.786 -2.102 1.00 0.00 O ATOM 640 CB ASP A 46 1.838 5.132 -4.693 1.00 0.00 C ATOM 641 CG ASP A 46 0.938 6.184 -4.081 1.00 0.00 C ATOM 642 OD1 ASP A 46 1.151 7.384 -4.354 1.00 0.00 O ATOM 643 OD2 ASP A 46 0.008 5.813 -3.337 1.00 0.00 O ATOM 0 H ASP A 46 3.940 3.602 -5.317 1.00 0.00 H new ATOM 0 HA ASP A 46 3.515 6.472 -4.692 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.638 5.068 -5.763 1.00 0.00 H new ATOM 0 HB3 ASP A 46 1.595 4.160 -4.265 1.00 0.00 H new ATOM 648 N VAL A 47 4.679 4.277 -2.817 1.00 0.00 N ATOM 649 CA VAL A 47 5.153 3.960 -1.474 1.00 0.00 C ATOM 650 C VAL A 47 6.163 5.010 -1.019 1.00 0.00 C ATOM 651 O VAL A 47 7.279 5.071 -1.533 1.00 0.00 O ATOM 652 CB VAL A 47 5.819 2.571 -1.417 1.00 0.00 C ATOM 653 CG1 VAL A 47 5.997 2.119 0.024 1.00 0.00 C ATOM 654 CG2 VAL A 47 5.013 1.550 -2.204 1.00 0.00 C ATOM 0 H VAL A 47 5.144 3.759 -3.562 1.00 0.00 H new ATOM 0 HA VAL A 47 4.286 3.955 -0.814 1.00 0.00 H new ATOM 0 HB VAL A 47 6.805 2.650 -1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 47 6.469 1.136 0.042 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.627 2.833 0.554 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.023 2.063 0.511 1.00 0.00 H new ATOM 0 HG21 VAL A 47 5.504 0.578 -2.148 1.00 0.00 H new ATOM 0 HG22 VAL A 47 4.010 1.475 -1.783 1.00 0.00 H new ATOM 0 HG23 VAL A 47 4.946 1.864 -3.246 1.00 0.00 H new ATOM 664 N SER A 48 5.773 5.839 -0.062 1.00 0.00 N ATOM 665 CA SER A 48 6.613 6.955 0.350 1.00 0.00 C ATOM 666 C SER A 48 7.216 6.739 1.742 1.00 0.00 C ATOM 667 O SER A 48 8.382 6.365 1.869 1.00 0.00 O ATOM 668 CB SER A 48 5.804 8.258 0.302 1.00 0.00 C ATOM 669 OG SER A 48 6.598 9.381 0.647 1.00 0.00 O ATOM 0 H SER A 48 4.889 5.762 0.440 1.00 0.00 H new ATOM 0 HA SER A 48 7.447 7.023 -0.348 1.00 0.00 H new ATOM 0 HB2 SER A 48 5.394 8.395 -0.699 1.00 0.00 H new ATOM 0 HB3 SER A 48 4.958 8.187 0.986 1.00 0.00 H new ATOM 0 HG SER A 48 6.052 10.193 0.605 1.00 0.00 H new ATOM 675 N GLN A 49 6.421 6.954 2.783 1.00 0.00 N ATOM 676 CA GLN A 49 6.942 6.957 4.143 1.00 0.00 C ATOM 677 C GLN A 49 6.477 5.731 4.914 1.00 0.00 C ATOM 678 O GLN A 49 5.290 5.588 5.211 1.00 0.00 O ATOM 679 CB GLN A 49 6.491 8.224 4.878 1.00 0.00 C ATOM 680 CG GLN A 49 6.766 9.505 4.109 1.00 0.00 C ATOM 681 CD GLN A 49 8.242 9.748 3.864 1.00 0.00 C ATOM 682 OE1 GLN A 49 9.092 9.373 4.670 1.00 0.00 O ATOM 683 NE2 GLN A 49 8.555 10.356 2.733 1.00 0.00 N ATOM 0 H GLN A 49 5.418 7.128 2.712 1.00 0.00 H new ATOM 0 HA GLN A 49 8.030 6.936 4.083 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.422 8.155 5.081 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.997 8.274 5.842 1.00 0.00 H new ATOM 0 HG2 GLN A 49 6.247 9.465 3.151 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.352 10.349 4.661 1.00 0.00 H new ATOM 0 HE21 GLN A 49 7.819 10.651 2.092 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.533 10.530 2.501 1.00 0.00 H new ATOM 692 N ILE A 50 7.406 4.844 5.227 1.00 0.00 N ATOM 693 CA ILE A 50 7.095 3.682 6.042 1.00 0.00 C ATOM 694 C ILE A 50 7.779 3.797 7.399 1.00 0.00 C ATOM 695 O ILE A 50 7.127 4.016 8.419 1.00 0.00 O ATOM 696 CB ILE A 50 7.529 2.364 5.364 1.00 0.00 C ATOM 697 CG1 ILE A 50 6.902 2.241 3.973 1.00 0.00 C ATOM 698 CG2 ILE A 50 7.137 1.168 6.227 1.00 0.00 C ATOM 699 CD1 ILE A 50 7.349 1.007 3.218 1.00 0.00 C ATOM 0 H ILE A 50 8.380 4.906 4.930 1.00 0.00 H new ATOM 0 HA ILE A 50 6.013 3.657 6.168 1.00 0.00 H new ATOM 0 HB ILE A 50 8.613 2.376 5.254 1.00 0.00 H new ATOM 0 HG12 ILE A 50 5.817 2.224 4.072 1.00 0.00 H new ATOM 0 HG13 ILE A 50 7.155 3.126 3.389 1.00 0.00 H new ATOM 0 HG21 ILE A 50 7.450 0.247 5.736 1.00 0.00 H new ATOM 0 HG22 ILE A 50 7.625 1.245 7.199 1.00 0.00 H new ATOM 0 HG23 ILE A 50 6.056 1.157 6.364 1.00 0.00 H new ATOM 0 HD11 ILE A 50 6.866 0.983 2.241 1.00 0.00 H new ATOM 0 HD12 ILE A 50 8.431 1.032 3.088 1.00 0.00 H new ATOM 0 HD13 ILE A 50 7.072 0.116 3.781 1.00 0.00 H new