USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 469 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 34 CYS SG : rot 171:sc= -3.55! USER MOD Set 1.2: A 37 CYS SG : rot -64:sc= -1.61 USER MOD Set 1.3: A 39 LYS NZ :NH3+ 172:sc= -4.66! (180deg=-3.71!) USER MOD Set 1.4: A 55 CYS SG : rot 116:sc= -4.14! USER MOD Set 1.5: A 58 HIS : no HD1:sc= -1.58 K(o=-16,f=-18) USER MOD Set 2.1: A 8 CYS SG : rot -164:sc= -4.71! USER MOD Set 2.2: A 11 CYS SG : rot -99:sc= -0.967 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -4.98! C(o=-11!,f=-15!) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -0.602 K(o=-11,f=-13) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.391 F(o=-4.4!,f=-0.39) USER MOD Single : A 23 MET CE :methyl -159:sc= -3.02! (180deg=-4.77!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN :FLIP amide:sc= -1.63 F(o=-7.6!,f=-1.6) USER MOD Single : A 36 LYS NZ :NH3+ -148:sc= -1.3 (180deg=-3.17!) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -1.82 F(o=-2.4,f=-1.8) USER MOD Single : A 46 HIS : no HD1:sc= -0.373 X(o=-0.37,f=-0.85) USER MOD Single : A 47 TYR OH : rot 157:sc= -0.629 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 130:sc=-0.00105 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.733 K(o=-0.73,f=-6.4!) USER MOD Single : A 61 GLN :FLIP amide:sc= -0.508 F(o=-2.9!,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 45 N VAL A 5 3.264 18.560 2.769 1.00 0.00 N ATOM 46 CA VAL A 5 2.065 17.748 3.119 1.00 0.00 C ATOM 47 C VAL A 5 1.800 16.708 2.018 1.00 0.00 C ATOM 48 O VAL A 5 1.533 17.064 0.887 1.00 0.00 O ATOM 49 CB VAL A 5 0.848 18.674 3.264 1.00 0.00 C ATOM 50 CG1 VAL A 5 -0.415 17.945 2.822 1.00 0.00 C ATOM 51 CG2 VAL A 5 0.674 19.080 4.728 1.00 0.00 C ATOM 0 HA VAL A 5 2.241 17.229 4.061 1.00 0.00 H new ATOM 0 HB VAL A 5 1.011 19.556 2.645 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.274 18.608 2.928 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.315 17.644 1.779 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.561 17.061 3.443 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.191 19.737 4.823 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.522 18.189 5.337 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.567 19.604 5.069 1.00 0.00 H new ATOM 61 N PRO A 6 1.874 15.452 2.386 1.00 0.00 N ATOM 62 CA PRO A 6 1.638 14.339 1.461 1.00 0.00 C ATOM 63 C PRO A 6 0.149 14.133 1.287 1.00 0.00 C ATOM 64 O PRO A 6 -0.651 14.622 2.057 1.00 0.00 O ATOM 65 CB PRO A 6 2.258 13.120 2.153 1.00 0.00 C ATOM 66 CG PRO A 6 2.615 13.551 3.596 1.00 0.00 C ATOM 67 CD PRO A 6 2.216 15.023 3.749 1.00 0.00 C ATOM 0 HA PRO A 6 2.065 14.515 0.474 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.558 12.284 2.162 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.147 12.785 1.620 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.087 12.933 4.322 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.681 13.421 3.782 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.369 15.137 4.426 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.034 15.616 4.159 1.00 0.00 H new ATOM 75 N ILE A 7 -0.223 13.408 0.282 1.00 0.00 N ATOM 76 CA ILE A 7 -1.661 13.158 0.048 1.00 0.00 C ATOM 77 C ILE A 7 -1.874 11.683 -0.241 1.00 0.00 C ATOM 78 O ILE A 7 -1.331 11.122 -1.172 1.00 0.00 O ATOM 79 CB ILE A 7 -2.133 14.022 -1.109 1.00 0.00 C ATOM 80 CG1 ILE A 7 -2.306 15.443 -0.580 1.00 0.00 C ATOM 81 CG2 ILE A 7 -3.466 13.490 -1.622 1.00 0.00 C ATOM 82 CD1 ILE A 7 -2.618 16.410 -1.717 1.00 0.00 C ATOM 0 H ILE A 7 0.410 12.975 -0.391 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.242 13.419 0.932 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.414 14.008 -1.928 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.111 15.467 0.155 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.397 15.758 -0.068 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.809 14.107 -2.453 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.341 12.462 -1.961 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.203 13.520 -0.819 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.737 17.417 -1.316 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.800 16.401 -2.437 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.540 16.105 -2.211 1.00 0.00 H new ATOM 94 N CYS A 8 -2.649 11.050 0.586 1.00 0.00 N ATOM 95 CA CYS A 8 -2.900 9.602 0.419 1.00 0.00 C ATOM 96 C CYS A 8 -3.569 9.344 -0.922 1.00 0.00 C ATOM 97 O CYS A 8 -4.673 9.780 -1.181 1.00 0.00 O ATOM 98 CB CYS A 8 -3.782 9.104 1.562 1.00 0.00 C ATOM 99 SG CYS A 8 -4.235 7.376 1.274 1.00 0.00 S ATOM 0 H CYS A 8 -3.124 11.481 1.379 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.953 9.062 0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.253 9.198 2.510 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.680 9.718 1.636 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.237 7.057 2.038 1.00 0.00 H new ATOM 104 N GLY A 9 -2.897 8.631 -1.775 1.00 0.00 N ATOM 105 CA GLY A 9 -3.468 8.328 -3.111 1.00 0.00 C ATOM 106 C GLY A 9 -4.774 7.565 -2.934 1.00 0.00 C ATOM 107 O GLY A 9 -5.471 7.272 -3.885 1.00 0.00 O ATOM 0 H GLY A 9 -1.970 8.242 -1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.644 9.251 -3.663 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.763 7.737 -3.696 1.00 0.00 H new ATOM 111 N ALA A 10 -5.111 7.237 -1.718 1.00 0.00 N ATOM 112 CA ALA A 10 -6.370 6.486 -1.470 1.00 0.00 C ATOM 113 C ALA A 10 -7.536 7.469 -1.388 1.00 0.00 C ATOM 114 O ALA A 10 -8.540 7.319 -2.056 1.00 0.00 O ATOM 115 CB ALA A 10 -6.250 5.715 -0.154 1.00 0.00 C ATOM 0 H ALA A 10 -4.567 7.458 -0.884 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.546 5.783 -2.284 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.172 5.164 0.030 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.416 5.016 -0.216 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.077 6.415 0.663 1.00 0.00 H new ATOM 121 N CYS A 11 -7.404 8.478 -0.573 1.00 0.00 N ATOM 122 CA CYS A 11 -8.494 9.486 -0.436 1.00 0.00 C ATOM 123 C CYS A 11 -8.064 10.788 -1.109 1.00 0.00 C ATOM 124 O CYS A 11 -8.762 11.780 -1.048 1.00 0.00 O ATOM 125 CB CYS A 11 -8.756 9.762 1.053 1.00 0.00 C ATOM 126 SG CYS A 11 -7.271 9.373 2.011 1.00 0.00 S ATOM 0 H CYS A 11 -6.583 8.649 0.008 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.400 9.103 -0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.031 10.807 1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.595 9.161 1.403 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.399 8.197 2.551 1.00 0.00 H new ATOM 131 N ARG A 12 -6.908 10.815 -1.723 1.00 0.00 N ATOM 132 CA ARG A 12 -6.453 12.084 -2.347 1.00 0.00 C ATOM 133 C ARG A 12 -6.607 13.167 -1.287 1.00 0.00 C ATOM 134 O ARG A 12 -6.950 14.299 -1.563 1.00 0.00 O ATOM 135 CB ARG A 12 -7.328 12.413 -3.563 1.00 0.00 C ATOM 136 CG ARG A 12 -7.254 11.268 -4.582 1.00 0.00 C ATOM 137 CD ARG A 12 -6.054 11.476 -5.510 1.00 0.00 C ATOM 138 NE ARG A 12 -6.362 12.559 -6.486 1.00 0.00 N ATOM 139 CZ ARG A 12 -5.400 13.111 -7.174 1.00 0.00 C ATOM 140 NH1 ARG A 12 -4.167 12.715 -7.006 1.00 0.00 N ATOM 141 NH2 ARG A 12 -5.669 14.059 -8.029 1.00 0.00 N ATOM 0 H ARG A 12 -6.271 10.024 -1.816 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.421 12.009 -2.688 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.360 12.566 -3.249 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.993 13.343 -4.022 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.163 10.313 -4.064 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.174 11.228 -5.165 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.171 11.738 -4.927 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.824 10.550 -6.038 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.325 12.869 -6.616 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.956 11.974 -6.337 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.415 13.146 -7.544 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.632 14.369 -8.160 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.917 14.490 -8.566 1.00 0.00 H new ATOM 155 N ARG A 13 -6.375 12.789 -0.059 1.00 0.00 N ATOM 156 CA ARG A 13 -6.517 13.729 1.083 1.00 0.00 C ATOM 157 C ARG A 13 -5.129 13.961 1.695 1.00 0.00 C ATOM 158 O ARG A 13 -4.360 13.028 1.815 1.00 0.00 O ATOM 159 CB ARG A 13 -7.453 13.072 2.107 1.00 0.00 C ATOM 160 CG ARG A 13 -7.637 13.967 3.328 1.00 0.00 C ATOM 161 CD ARG A 13 -8.374 13.195 4.426 1.00 0.00 C ATOM 162 NE ARG A 13 -9.420 14.064 5.050 1.00 0.00 N ATOM 163 CZ ARG A 13 -9.162 15.306 5.369 1.00 0.00 C ATOM 164 NH1 ARG A 13 -7.958 15.789 5.230 1.00 0.00 N ATOM 165 NH2 ARG A 13 -10.111 16.061 5.853 1.00 0.00 N ATOM 0 H ARG A 13 -6.087 11.846 0.203 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.929 14.688 0.769 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.421 12.874 1.647 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.044 12.110 2.415 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.667 14.303 3.694 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -8.201 14.859 3.056 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.835 12.301 4.006 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.666 12.862 5.185 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.349 13.682 5.229 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.209 15.197 4.870 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.765 16.759 5.481 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.049 15.682 5.981 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.914 17.030 6.103 1.00 0.00 H new ATOM 179 N PRO A 14 -4.824 15.189 2.052 1.00 0.00 N ATOM 180 CA PRO A 14 -3.511 15.512 2.630 1.00 0.00 C ATOM 181 C PRO A 14 -3.208 14.618 3.829 1.00 0.00 C ATOM 182 O PRO A 14 -3.865 14.678 4.849 1.00 0.00 O ATOM 183 CB PRO A 14 -3.606 16.989 3.029 1.00 0.00 C ATOM 184 CG PRO A 14 -4.954 17.532 2.502 1.00 0.00 C ATOM 185 CD PRO A 14 -5.740 16.342 1.922 1.00 0.00 C ATOM 0 HA PRO A 14 -2.696 15.342 1.926 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.547 17.097 4.112 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.775 17.554 2.607 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.516 18.007 3.306 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.789 18.291 1.737 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.667 16.175 2.470 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.012 16.516 0.881 1.00 0.00 H new ATOM 193 N ILE A 15 -2.204 13.790 3.711 1.00 0.00 N ATOM 194 CA ILE A 15 -1.848 12.896 4.851 1.00 0.00 C ATOM 195 C ILE A 15 -1.283 13.757 5.983 1.00 0.00 C ATOM 196 O ILE A 15 -0.848 14.869 5.763 1.00 0.00 O ATOM 197 CB ILE A 15 -0.821 11.847 4.401 1.00 0.00 C ATOM 198 CG1 ILE A 15 -1.479 10.884 3.407 1.00 0.00 C ATOM 199 CG2 ILE A 15 -0.333 11.050 5.616 1.00 0.00 C ATOM 200 CD1 ILE A 15 -0.444 10.417 2.379 1.00 0.00 C ATOM 0 H ILE A 15 -1.619 13.694 2.881 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.733 12.366 5.203 1.00 0.00 H new ATOM 0 HB ILE A 15 0.022 12.350 3.928 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.893 10.026 3.937 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.310 11.378 2.903 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.396 10.306 5.294 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.132 11.727 6.333 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.179 10.549 6.086 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.915 9.732 1.674 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.051 11.279 1.840 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.372 9.906 2.890 1.00 0.00 H new ATOM 212 N GLU A 16 -1.304 13.272 7.197 1.00 0.00 N ATOM 213 CA GLU A 16 -0.783 14.104 8.324 1.00 0.00 C ATOM 214 C GLU A 16 -0.427 13.220 9.521 1.00 0.00 C ATOM 215 O GLU A 16 -0.979 13.347 10.596 1.00 0.00 O ATOM 216 CB GLU A 16 -1.844 15.133 8.730 1.00 0.00 C ATOM 217 CG GLU A 16 -3.237 14.507 8.629 1.00 0.00 C ATOM 218 CD GLU A 16 -3.284 13.214 9.445 1.00 0.00 C ATOM 219 OE1 GLU A 16 -3.497 13.301 10.643 1.00 0.00 O ATOM 220 OE2 GLU A 16 -3.108 12.159 8.858 1.00 0.00 O ATOM 0 H GLU A 16 -1.654 12.349 7.456 1.00 0.00 H new ATOM 0 HA GLU A 16 0.119 14.621 7.997 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.662 15.475 9.749 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.781 16.009 8.084 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.988 15.207 8.996 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.478 14.299 7.586 1.00 0.00 H new ATOM 227 N GLY A 17 0.505 12.338 9.334 1.00 0.00 N ATOM 228 CA GLY A 17 0.937 11.433 10.435 1.00 0.00 C ATOM 229 C GLY A 17 2.038 10.544 9.890 1.00 0.00 C ATOM 230 O GLY A 17 3.186 10.931 9.812 1.00 0.00 O ATOM 0 H GLY A 17 0.997 12.200 8.451 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.297 12.010 11.287 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.099 10.832 10.788 1.00 0.00 H new ATOM 234 N ARG A 18 1.681 9.373 9.471 1.00 0.00 N ATOM 235 CA ARG A 18 2.680 8.454 8.875 1.00 0.00 C ATOM 236 C ARG A 18 2.331 8.310 7.399 1.00 0.00 C ATOM 237 O ARG A 18 1.172 8.301 7.033 1.00 0.00 O ATOM 238 CB ARG A 18 2.613 7.099 9.565 1.00 0.00 C ATOM 239 CG ARG A 18 2.857 7.274 11.063 1.00 0.00 C ATOM 240 CD ARG A 18 2.696 5.922 11.765 1.00 0.00 C ATOM 241 NE ARG A 18 3.530 5.901 12.998 1.00 0.00 N ATOM 242 CZ ARG A 18 3.324 4.991 13.909 1.00 0.00 C ATOM 243 NH1 ARG A 18 2.382 4.103 13.743 1.00 0.00 N ATOM 244 NH2 ARG A 18 4.057 4.970 14.988 1.00 0.00 N ATOM 0 H ARG A 18 0.730 9.007 9.515 1.00 0.00 H new ATOM 0 HA ARG A 18 3.691 8.843 8.996 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.638 6.641 9.396 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.359 6.426 9.141 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.858 7.669 11.236 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.153 7.997 11.476 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.649 5.754 12.018 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.996 5.115 11.096 1.00 0.00 H new ATOM 0 HE ARG A 18 4.263 6.598 13.130 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.807 4.121 12.901 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.221 3.391 14.456 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.791 5.666 15.119 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.896 4.258 15.700 1.00 0.00 H new ATOM 258 N VAL A 19 3.308 8.233 6.544 1.00 0.00 N ATOM 259 CA VAL A 19 3.003 8.131 5.086 1.00 0.00 C ATOM 260 C VAL A 19 3.627 6.876 4.491 1.00 0.00 C ATOM 261 O VAL A 19 4.601 6.348 4.991 1.00 0.00 O ATOM 262 CB VAL A 19 3.573 9.358 4.366 1.00 0.00 C ATOM 263 CG1 VAL A 19 3.184 9.323 2.882 1.00 0.00 C ATOM 264 CG2 VAL A 19 3.011 10.632 5.002 1.00 0.00 C ATOM 0 H VAL A 19 4.299 8.236 6.785 1.00 0.00 H new ATOM 0 HA VAL A 19 1.922 8.082 4.959 1.00 0.00 H new ATOM 0 HB VAL A 19 4.659 9.348 4.456 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.593 10.199 2.378 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.584 8.419 2.422 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.098 9.326 2.790 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.417 11.504 4.489 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.924 10.633 4.915 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.291 10.667 6.055 1.00 0.00 H new ATOM 274 N VAL A 20 3.081 6.418 3.400 1.00 0.00 N ATOM 275 CA VAL A 20 3.630 5.218 2.718 1.00 0.00 C ATOM 276 C VAL A 20 3.916 5.608 1.277 1.00 0.00 C ATOM 277 O VAL A 20 3.025 5.964 0.538 1.00 0.00 O ATOM 278 CB VAL A 20 2.611 4.078 2.756 1.00 0.00 C ATOM 279 CG1 VAL A 20 2.928 3.063 1.652 1.00 0.00 C ATOM 280 CG2 VAL A 20 2.683 3.387 4.118 1.00 0.00 C ATOM 0 H VAL A 20 2.266 6.832 2.947 1.00 0.00 H new ATOM 0 HA VAL A 20 4.538 4.876 3.215 1.00 0.00 H new ATOM 0 HB VAL A 20 1.610 4.479 2.597 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.200 2.253 1.683 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.882 3.556 0.681 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.928 2.658 1.806 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.959 2.573 4.152 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.686 2.987 4.271 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.456 4.107 4.904 1.00 0.00 H new ATOM 290 N ASN A 21 5.148 5.567 0.870 1.00 0.00 N ATOM 291 CA ASN A 21 5.467 5.960 -0.526 1.00 0.00 C ATOM 292 C ASN A 21 5.353 4.741 -1.437 1.00 0.00 C ATOM 293 O ASN A 21 6.193 3.863 -1.430 1.00 0.00 O ATOM 294 CB ASN A 21 6.884 6.521 -0.583 1.00 0.00 C ATOM 295 CG ASN A 21 6.959 7.806 0.242 1.00 0.00 C ATOM 296 OD1 ASN A 21 5.993 8.093 1.071 1.00 0.00 O flip ATOM 297 ND2 ASN A 21 7.907 8.558 0.131 1.00 0.00 N flip ATOM 0 H ASN A 21 5.945 5.280 1.439 1.00 0.00 H new ATOM 0 HA ASN A 21 4.765 6.723 -0.862 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.592 5.787 -0.198 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.165 6.723 -1.617 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.662 8.334 -0.517 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.947 9.413 0.686 1.00 0.00 H new ATOM 304 N ALA A 22 4.313 4.682 -2.219 1.00 0.00 N ATOM 305 CA ALA A 22 4.128 3.525 -3.137 1.00 0.00 C ATOM 306 C ALA A 22 3.492 4.018 -4.434 1.00 0.00 C ATOM 307 O ALA A 22 2.902 5.080 -4.478 1.00 0.00 O ATOM 308 CB ALA A 22 3.205 2.500 -2.480 1.00 0.00 C ATOM 0 H ALA A 22 3.579 5.389 -2.262 1.00 0.00 H new ATOM 0 HA ALA A 22 5.092 3.063 -3.349 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.068 1.652 -3.150 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.649 2.156 -1.546 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.238 2.960 -2.274 1.00 0.00 H new ATOM 314 N MET A 23 3.609 3.268 -5.494 1.00 0.00 N ATOM 315 CA MET A 23 3.011 3.714 -6.778 1.00 0.00 C ATOM 316 C MET A 23 3.602 5.067 -7.128 1.00 0.00 C ATOM 317 O MET A 23 3.078 5.811 -7.933 1.00 0.00 O ATOM 318 CB MET A 23 1.495 3.857 -6.622 1.00 0.00 C ATOM 319 CG MET A 23 0.922 2.647 -5.876 1.00 0.00 C ATOM 320 SD MET A 23 0.855 1.231 -6.999 1.00 0.00 S ATOM 321 CE MET A 23 1.257 -0.052 -5.790 1.00 0.00 C ATOM 0 H MET A 23 4.091 2.370 -5.525 1.00 0.00 H new ATOM 0 HA MET A 23 3.222 2.986 -7.561 1.00 0.00 H new ATOM 0 HB2 MET A 23 1.263 4.772 -6.077 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.028 3.943 -7.603 1.00 0.00 H new ATOM 0 HG2 MET A 23 1.542 2.411 -5.011 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.075 2.876 -5.500 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.632 -0.935 -6.308 1.00 0.00 H new ATOM 0 HE2 MET A 23 2.020 0.319 -5.106 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.362 -0.314 -5.227 1.00 0.00 H new ATOM 331 N GLY A 24 4.685 5.391 -6.501 1.00 0.00 N ATOM 332 CA GLY A 24 5.330 6.705 -6.751 1.00 0.00 C ATOM 333 C GLY A 24 4.459 7.788 -6.123 1.00 0.00 C ATOM 334 O GLY A 24 4.523 8.948 -6.479 1.00 0.00 O ATOM 0 H GLY A 24 5.159 4.800 -5.819 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.331 6.725 -6.321 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.439 6.878 -7.822 1.00 0.00 H new ATOM 338 N LYS A 25 3.632 7.395 -5.194 1.00 0.00 N ATOM 339 CA LYS A 25 2.718 8.360 -4.519 1.00 0.00 C ATOM 340 C LYS A 25 2.910 8.282 -3.006 1.00 0.00 C ATOM 341 O LYS A 25 3.944 7.884 -2.514 1.00 0.00 O ATOM 342 CB LYS A 25 1.269 7.984 -4.855 1.00 0.00 C ATOM 343 CG LYS A 25 1.029 8.096 -6.371 1.00 0.00 C ATOM 344 CD LYS A 25 -0.207 8.963 -6.641 1.00 0.00 C ATOM 345 CE LYS A 25 -0.674 8.761 -8.084 1.00 0.00 C ATOM 346 NZ LYS A 25 -1.489 9.932 -8.511 1.00 0.00 N ATOM 0 H LYS A 25 3.550 6.432 -4.869 1.00 0.00 H new ATOM 0 HA LYS A 25 2.938 9.371 -4.861 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.063 6.967 -4.521 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.582 8.641 -4.321 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.903 8.532 -6.855 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.889 7.104 -6.800 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.007 8.698 -5.949 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.029 10.013 -6.469 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.186 8.644 -8.743 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.263 7.847 -8.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.807 9.795 -9.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.317 10.024 -7.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.913 10.796 -8.451 1.00 0.00 H new ATOM 360 N GLN A 26 1.901 8.658 -2.278 1.00 0.00 N ATOM 361 CA GLN A 26 1.950 8.620 -0.793 1.00 0.00 C ATOM 362 C GLN A 26 0.632 7.999 -0.328 1.00 0.00 C ATOM 363 O GLN A 26 -0.392 8.204 -0.949 1.00 0.00 O ATOM 364 CB GLN A 26 2.077 10.054 -0.275 1.00 0.00 C ATOM 365 CG GLN A 26 3.542 10.512 -0.412 1.00 0.00 C ATOM 366 CD GLN A 26 3.613 12.004 -0.759 1.00 0.00 C ATOM 367 OE1 GLN A 26 2.514 12.690 -0.902 1.00 0.00 O flip ATOM 368 NE2 GLN A 26 4.689 12.552 -0.903 1.00 0.00 N flip ATOM 0 H GLN A 26 1.020 9.000 -2.661 1.00 0.00 H new ATOM 0 HA GLN A 26 2.795 8.040 -0.422 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.421 10.717 -0.839 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.763 10.106 0.767 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.076 10.324 0.520 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.040 9.929 -1.187 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.552 12.019 -0.792 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.729 13.545 -1.135 1.00 0.00 H new ATOM 377 N TRP A 27 0.630 7.218 0.719 1.00 0.00 N ATOM 378 CA TRP A 27 -0.652 6.585 1.145 1.00 0.00 C ATOM 379 C TRP A 27 -0.741 6.545 2.666 1.00 0.00 C ATOM 380 O TRP A 27 0.224 6.240 3.339 1.00 0.00 O ATOM 381 CB TRP A 27 -0.696 5.158 0.593 1.00 0.00 C ATOM 382 CG TRP A 27 -0.483 5.190 -0.886 1.00 0.00 C ATOM 383 CD1 TRP A 27 0.719 5.271 -1.503 1.00 0.00 C ATOM 384 CD2 TRP A 27 -1.480 5.139 -1.939 1.00 0.00 C ATOM 385 NE1 TRP A 27 0.517 5.282 -2.873 1.00 0.00 N ATOM 386 CE2 TRP A 27 -0.824 5.203 -3.190 1.00 0.00 C ATOM 387 CE3 TRP A 27 -2.876 5.049 -1.925 1.00 0.00 C ATOM 388 CZ2 TRP A 27 -1.537 5.178 -4.388 1.00 0.00 C ATOM 389 CZ3 TRP A 27 -3.600 5.022 -3.124 1.00 0.00 C ATOM 390 CH2 TRP A 27 -2.933 5.089 -4.356 1.00 0.00 C ATOM 0 H TRP A 27 1.445 6.993 1.289 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.491 7.166 0.763 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.072 4.549 1.069 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.656 4.697 0.823 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.678 5.319 -1.008 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.266 5.341 -3.562 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -3.400 5.000 -0.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.016 5.227 -5.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -4.677 4.949 -3.100 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -3.496 5.072 -5.278 1.00 0.00 H new ATOM 401 N HIS A 28 -1.895 6.813 3.226 1.00 0.00 N ATOM 402 CA HIS A 28 -1.999 6.737 4.708 1.00 0.00 C ATOM 403 C HIS A 28 -1.520 5.343 5.106 1.00 0.00 C ATOM 404 O HIS A 28 -1.835 4.368 4.454 1.00 0.00 O ATOM 405 CB HIS A 28 -3.450 6.907 5.169 1.00 0.00 C ATOM 406 CG HIS A 28 -3.821 8.361 5.200 1.00 0.00 C ATOM 407 ND1 HIS A 28 -4.758 8.898 4.334 1.00 0.00 N ATOM 408 CD2 HIS A 28 -3.412 9.397 6.000 1.00 0.00 C ATOM 409 CE1 HIS A 28 -4.882 10.204 4.629 1.00 0.00 C ATOM 410 NE2 HIS A 28 -4.084 10.560 5.639 1.00 0.00 N ATOM 0 H HIS A 28 -2.748 7.075 2.732 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.405 7.528 5.166 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.118 6.369 4.496 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -3.577 6.471 6.160 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -5.263 8.394 3.605 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.680 9.321 6.790 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.545 10.882 4.113 1.00 0.00 H new ATOM 418 N VAL A 29 -0.767 5.226 6.149 1.00 0.00 N ATOM 419 CA VAL A 29 -0.286 3.882 6.549 1.00 0.00 C ATOM 420 C VAL A 29 -1.490 2.971 6.777 1.00 0.00 C ATOM 421 O VAL A 29 -1.367 1.763 6.835 1.00 0.00 O ATOM 422 CB VAL A 29 0.532 4.004 7.833 1.00 0.00 C ATOM 423 CG1 VAL A 29 0.585 2.652 8.546 1.00 0.00 C ATOM 424 CG2 VAL A 29 1.950 4.448 7.475 1.00 0.00 C ATOM 0 H VAL A 29 -0.462 5.997 6.743 1.00 0.00 H new ATOM 0 HA VAL A 29 0.342 3.458 5.766 1.00 0.00 H new ATOM 0 HB VAL A 29 0.068 4.736 8.494 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.170 2.746 9.461 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.427 2.331 8.793 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.050 1.914 7.892 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.544 4.539 8.385 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.407 3.710 6.816 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.912 5.413 6.969 1.00 0.00 H new ATOM 434 N GLU A 30 -2.652 3.544 6.917 1.00 0.00 N ATOM 435 CA GLU A 30 -3.866 2.717 7.154 1.00 0.00 C ATOM 436 C GLU A 30 -4.611 2.463 5.835 1.00 0.00 C ATOM 437 O GLU A 30 -5.324 1.488 5.702 1.00 0.00 O ATOM 438 CB GLU A 30 -4.790 3.442 8.145 1.00 0.00 C ATOM 439 CG GLU A 30 -5.704 4.419 7.397 1.00 0.00 C ATOM 440 CD GLU A 30 -6.227 5.479 8.369 1.00 0.00 C ATOM 441 OE1 GLU A 30 -7.114 5.160 9.143 1.00 0.00 O ATOM 442 OE2 GLU A 30 -5.733 6.594 8.321 1.00 0.00 O ATOM 0 H GLU A 30 -2.813 4.550 6.877 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.565 1.756 7.570 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.391 2.715 8.691 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.194 3.981 8.882 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.156 4.895 6.584 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.538 3.881 6.947 1.00 0.00 H new ATOM 449 N HIS A 31 -4.467 3.329 4.863 1.00 0.00 N ATOM 450 CA HIS A 31 -5.190 3.118 3.570 1.00 0.00 C ATOM 451 C HIS A 31 -4.305 2.365 2.581 1.00 0.00 C ATOM 452 O HIS A 31 -4.768 1.913 1.552 1.00 0.00 O ATOM 453 CB HIS A 31 -5.598 4.467 2.964 1.00 0.00 C ATOM 454 CG HIS A 31 -6.632 5.123 3.841 1.00 0.00 C ATOM 455 ND1 HIS A 31 -6.800 6.505 3.906 1.00 0.00 N ATOM 456 CD2 HIS A 31 -7.573 4.596 4.695 1.00 0.00 C ATOM 457 CE1 HIS A 31 -7.805 6.747 4.769 1.00 0.00 C ATOM 458 NE2 HIS A 31 -8.308 5.620 5.277 1.00 0.00 N ATOM 0 H HIS A 31 -3.886 4.166 4.907 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.084 2.527 3.771 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.725 5.113 2.868 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.998 4.320 1.961 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.718 3.543 4.884 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.161 7.735 5.020 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.070 5.530 5.949 1.00 0.00 H new ATOM 466 N PHE A 32 -3.048 2.191 2.876 1.00 0.00 N ATOM 467 CA PHE A 32 -2.195 1.429 1.928 1.00 0.00 C ATOM 468 C PHE A 32 -2.472 -0.043 2.165 1.00 0.00 C ATOM 469 O PHE A 32 -2.084 -0.608 3.169 1.00 0.00 O ATOM 470 CB PHE A 32 -0.710 1.720 2.146 1.00 0.00 C ATOM 471 CG PHE A 32 0.051 1.224 0.936 1.00 0.00 C ATOM 472 CD1 PHE A 32 -0.217 1.767 -0.328 1.00 0.00 C ATOM 473 CD2 PHE A 32 1.004 0.207 1.070 1.00 0.00 C ATOM 474 CE1 PHE A 32 0.467 1.297 -1.452 1.00 0.00 C ATOM 475 CE2 PHE A 32 1.685 -0.265 -0.059 1.00 0.00 C ATOM 476 CZ PHE A 32 1.416 0.280 -1.318 1.00 0.00 C ATOM 0 H PHE A 32 -2.583 2.536 3.715 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.429 1.721 0.904 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.548 2.789 2.285 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.354 1.224 3.049 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.953 2.550 -0.433 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.214 -0.213 2.043 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.262 1.720 -2.425 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.419 -1.051 0.043 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.942 -0.085 -2.188 1.00 0.00 H new ATOM 486 N VAL A 33 -3.187 -0.656 1.272 1.00 0.00 N ATOM 487 CA VAL A 33 -3.552 -2.082 1.459 1.00 0.00 C ATOM 488 C VAL A 33 -3.321 -2.874 0.183 1.00 0.00 C ATOM 489 O VAL A 33 -3.000 -2.342 -0.861 1.00 0.00 O ATOM 490 CB VAL A 33 -5.041 -2.165 1.795 1.00 0.00 C ATOM 491 CG1 VAL A 33 -5.358 -1.334 3.047 1.00 0.00 C ATOM 492 CG2 VAL A 33 -5.849 -1.631 0.606 1.00 0.00 C ATOM 0 H VAL A 33 -3.537 -0.228 0.415 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.935 -2.495 2.258 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.306 -3.204 1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.422 -1.405 3.271 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.783 -1.715 3.891 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.094 -0.292 2.868 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.913 -1.686 0.835 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.572 -0.594 0.414 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.637 -2.233 -0.278 1.00 0.00 H new ATOM 502 N CYS A 34 -3.521 -4.153 0.275 1.00 0.00 N ATOM 503 CA CYS A 34 -3.363 -5.034 -0.905 1.00 0.00 C ATOM 504 C CYS A 34 -4.407 -4.661 -1.956 1.00 0.00 C ATOM 505 O CYS A 34 -5.496 -4.226 -1.637 1.00 0.00 O ATOM 506 CB CYS A 34 -3.579 -6.473 -0.455 1.00 0.00 C ATOM 507 SG CYS A 34 -4.017 -7.516 -1.868 1.00 0.00 S ATOM 0 H CYS A 34 -3.792 -4.633 1.133 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.368 -4.921 -1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.674 -6.853 0.019 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.371 -6.512 0.293 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.011 -8.764 -1.504 1.00 0.00 H new ATOM 512 N ALA A 35 -4.084 -4.825 -3.206 1.00 0.00 N ATOM 513 CA ALA A 35 -5.053 -4.480 -4.278 1.00 0.00 C ATOM 514 C ALA A 35 -5.896 -5.714 -4.625 1.00 0.00 C ATOM 515 O ALA A 35 -6.369 -5.862 -5.734 1.00 0.00 O ATOM 516 CB ALA A 35 -4.273 -4.017 -5.507 1.00 0.00 C ATOM 0 H ALA A 35 -3.187 -5.185 -3.532 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.718 -3.684 -3.943 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.970 -3.760 -6.305 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.676 -3.142 -5.251 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.616 -4.819 -5.844 1.00 0.00 H new ATOM 522 N LYS A 36 -6.086 -6.600 -3.680 1.00 0.00 N ATOM 523 CA LYS A 36 -6.897 -7.831 -3.944 1.00 0.00 C ATOM 524 C LYS A 36 -7.806 -8.133 -2.748 1.00 0.00 C ATOM 525 O LYS A 36 -8.882 -8.675 -2.901 1.00 0.00 O ATOM 526 CB LYS A 36 -5.964 -9.028 -4.164 1.00 0.00 C ATOM 527 CG LYS A 36 -6.779 -10.272 -4.532 1.00 0.00 C ATOM 528 CD LYS A 36 -7.558 -10.022 -5.832 1.00 0.00 C ATOM 529 CE LYS A 36 -7.717 -11.336 -6.603 1.00 0.00 C ATOM 530 NZ LYS A 36 -6.477 -11.606 -7.385 1.00 0.00 N ATOM 0 H LYS A 36 -5.714 -6.525 -2.733 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.505 -7.661 -4.832 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.252 -8.803 -4.958 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.384 -9.218 -3.261 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.116 -11.129 -4.654 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.470 -10.516 -3.725 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.538 -9.602 -5.604 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.033 -9.291 -6.446 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.909 -12.156 -5.910 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.576 -11.276 -7.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.722 -12.111 -8.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -6.014 -10.706 -7.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.829 -12.190 -6.818 1.00 0.00 H new ATOM 544 N CYS A 37 -7.371 -7.809 -1.559 1.00 0.00 N ATOM 545 CA CYS A 37 -8.201 -8.105 -0.349 1.00 0.00 C ATOM 546 C CYS A 37 -8.340 -6.851 0.516 1.00 0.00 C ATOM 547 O CYS A 37 -9.133 -6.810 1.434 1.00 0.00 O ATOM 548 CB CYS A 37 -7.510 -9.198 0.461 1.00 0.00 C ATOM 549 SG CYS A 37 -5.908 -8.585 1.019 1.00 0.00 S ATOM 0 H CYS A 37 -6.478 -7.353 -1.371 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.193 -8.431 -0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.125 -9.480 1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.380 -10.093 -0.147 1.00 0.00 H new ATOM 0 HG CYS A 37 -5.149 -8.355 -0.011 1.00 0.00 H new ATOM 554 N GLU A 38 -7.576 -5.833 0.230 1.00 0.00 N ATOM 555 CA GLU A 38 -7.658 -4.582 1.024 1.00 0.00 C ATOM 556 C GLU A 38 -7.211 -4.832 2.464 1.00 0.00 C ATOM 557 O GLU A 38 -7.845 -4.396 3.402 1.00 0.00 O ATOM 558 CB GLU A 38 -9.091 -4.033 1.012 1.00 0.00 C ATOM 559 CG GLU A 38 -9.556 -3.835 -0.435 1.00 0.00 C ATOM 560 CD GLU A 38 -10.053 -5.165 -1.005 1.00 0.00 C ATOM 561 OE1 GLU A 38 -11.058 -5.656 -0.520 1.00 0.00 O ATOM 562 OE2 GLU A 38 -9.420 -5.668 -1.919 1.00 0.00 O ATOM 0 H GLU A 38 -6.893 -5.818 -0.528 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.993 -3.846 0.571 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.759 -4.723 1.528 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.133 -3.086 1.550 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.353 -3.092 -0.472 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.735 -3.453 -1.042 1.00 0.00 H new ATOM 569 N LYS A 39 -6.100 -5.498 2.642 1.00 0.00 N ATOM 570 CA LYS A 39 -5.579 -5.736 4.020 1.00 0.00 C ATOM 571 C LYS A 39 -4.435 -4.733 4.253 1.00 0.00 C ATOM 572 O LYS A 39 -3.387 -4.865 3.654 1.00 0.00 O ATOM 573 CB LYS A 39 -5.047 -7.173 4.137 1.00 0.00 C ATOM 574 CG LYS A 39 -5.168 -7.663 5.596 1.00 0.00 C ATOM 575 CD LYS A 39 -3.808 -8.147 6.114 1.00 0.00 C ATOM 576 CE LYS A 39 -3.524 -9.554 5.582 1.00 0.00 C ATOM 577 NZ LYS A 39 -3.590 -9.546 4.095 1.00 0.00 N ATOM 0 H LYS A 39 -5.530 -5.888 1.891 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.367 -5.604 4.761 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.609 -7.833 3.475 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.006 -7.211 3.817 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.538 -6.855 6.228 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -5.895 -8.473 5.655 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.022 -7.462 5.796 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.804 -8.152 7.204 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.540 -9.887 5.911 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.250 -10.260 5.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.266 -10.464 3.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.571 -9.379 3.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -2.980 -8.790 3.724 1.00 0.00 H new ATOM 591 N PRO A 40 -4.672 -3.732 5.071 1.00 0.00 N ATOM 592 CA PRO A 40 -3.667 -2.681 5.321 1.00 0.00 C ATOM 593 C PRO A 40 -2.435 -3.218 6.039 1.00 0.00 C ATOM 594 O PRO A 40 -2.517 -4.004 6.962 1.00 0.00 O ATOM 595 CB PRO A 40 -4.376 -1.655 6.208 1.00 0.00 C ATOM 596 CG PRO A 40 -5.756 -2.235 6.585 1.00 0.00 C ATOM 597 CD PRO A 40 -5.937 -3.554 5.813 1.00 0.00 C ATOM 0 HA PRO A 40 -3.309 -2.261 4.381 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.789 -1.453 7.104 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.490 -0.708 5.681 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.817 -2.409 7.659 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -6.549 -1.531 6.331 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -6.119 -4.388 6.491 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.789 -3.502 5.136 1.00 0.00 H new ATOM 605 N PHE A 41 -1.292 -2.756 5.627 1.00 0.00 N ATOM 606 CA PHE A 41 -0.021 -3.183 6.287 1.00 0.00 C ATOM 607 C PHE A 41 0.368 -2.144 7.339 1.00 0.00 C ATOM 608 O PHE A 41 1.450 -1.592 7.303 1.00 0.00 O ATOM 609 CB PHE A 41 1.108 -3.290 5.261 1.00 0.00 C ATOM 610 CG PHE A 41 0.551 -3.729 3.935 1.00 0.00 C ATOM 611 CD1 PHE A 41 -0.011 -2.790 3.066 1.00 0.00 C ATOM 612 CD2 PHE A 41 0.610 -5.076 3.571 1.00 0.00 C ATOM 613 CE1 PHE A 41 -0.515 -3.202 1.826 1.00 0.00 C ATOM 614 CE2 PHE A 41 0.106 -5.488 2.337 1.00 0.00 C ATOM 615 CZ PHE A 41 -0.456 -4.553 1.462 1.00 0.00 C ATOM 0 H PHE A 41 -1.178 -2.097 4.857 1.00 0.00 H new ATOM 0 HA PHE A 41 -0.176 -4.158 6.749 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.608 -2.327 5.155 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.858 -4.002 5.605 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.057 -1.749 3.350 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.046 -5.799 4.245 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.949 -2.479 1.151 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.150 -6.530 2.057 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.844 -4.873 0.506 1.00 0.00 H new ATOM 625 N LEU A 42 -0.499 -1.869 8.272 1.00 0.00 N ATOM 626 CA LEU A 42 -0.169 -0.858 9.322 1.00 0.00 C ATOM 627 C LEU A 42 1.298 -1.015 9.723 1.00 0.00 C ATOM 628 O LEU A 42 2.077 -0.086 9.659 1.00 0.00 O ATOM 629 CB LEU A 42 -1.056 -1.096 10.547 1.00 0.00 C ATOM 630 CG LEU A 42 -2.373 -0.331 10.380 1.00 0.00 C ATOM 631 CD1 LEU A 42 -3.055 -0.800 9.109 1.00 0.00 C ATOM 632 CD2 LEU A 42 -3.292 -0.601 11.573 1.00 0.00 C ATOM 0 H LEU A 42 -1.421 -2.298 8.356 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.340 0.147 8.935 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.254 -2.161 10.664 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.543 -0.766 11.450 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.166 0.738 10.325 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.994 -0.262 8.980 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.406 -0.607 8.255 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.256 -1.869 9.177 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.225 -0.053 11.445 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.504 -1.668 11.635 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.803 -0.274 12.491 1.00 0.00 H new ATOM 644 N GLY A 43 1.672 -2.195 10.124 1.00 0.00 N ATOM 645 CA GLY A 43 3.087 -2.448 10.521 1.00 0.00 C ATOM 646 C GLY A 43 3.557 -3.751 9.876 1.00 0.00 C ATOM 647 O GLY A 43 4.382 -4.460 10.417 1.00 0.00 O ATOM 0 H GLY A 43 1.054 -3.004 10.195 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.721 -1.620 10.204 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.168 -2.514 11.606 1.00 0.00 H new ATOM 651 N HIS A 44 3.029 -4.072 8.724 1.00 0.00 N ATOM 652 CA HIS A 44 3.432 -5.336 8.034 1.00 0.00 C ATOM 653 C HIS A 44 4.086 -5.010 6.690 1.00 0.00 C ATOM 654 O HIS A 44 4.165 -3.867 6.284 1.00 0.00 O ATOM 655 CB HIS A 44 2.191 -6.208 7.798 1.00 0.00 C ATOM 656 CG HIS A 44 1.180 -5.949 8.880 1.00 0.00 C ATOM 657 ND1 HIS A 44 1.311 -5.772 10.234 1.00 0.00 N flip ATOM 658 CD2 HIS A 44 -0.177 -5.844 8.615 1.00 0.00 C flip ATOM 659 CE1 HIS A 44 0.060 -5.559 10.804 1.00 0.00 C flip ATOM 660 NE2 HIS A 44 -0.802 -5.613 9.783 1.00 0.00 N flip ATOM 0 H HIS A 44 2.334 -3.513 8.229 1.00 0.00 H new ATOM 0 HA HIS A 44 4.145 -5.873 8.660 1.00 0.00 H new ATOM 0 HB2 HIS A 44 1.759 -5.987 6.822 1.00 0.00 H new ATOM 0 HB3 HIS A 44 2.470 -7.262 7.792 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.647 -5.932 7.646 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -0.166 -5.387 11.846 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -1.810 -5.494 9.879 1.00 0.00 H new ATOM 668 N ARG A 45 4.555 -6.012 5.997 1.00 0.00 N ATOM 669 CA ARG A 45 5.207 -5.777 4.676 1.00 0.00 C ATOM 670 C ARG A 45 4.156 -5.855 3.569 1.00 0.00 C ATOM 671 O ARG A 45 3.183 -6.574 3.674 1.00 0.00 O ATOM 672 CB ARG A 45 6.275 -6.853 4.424 1.00 0.00 C ATOM 673 CG ARG A 45 5.961 -8.091 5.264 1.00 0.00 C ATOM 674 CD ARG A 45 6.937 -9.217 4.908 1.00 0.00 C ATOM 675 NE ARG A 45 8.231 -8.994 5.612 1.00 0.00 N ATOM 676 CZ ARG A 45 9.101 -9.963 5.703 1.00 0.00 C ATOM 677 NH1 ARG A 45 8.836 -11.128 5.177 1.00 0.00 N ATOM 678 NH2 ARG A 45 10.233 -9.768 6.319 1.00 0.00 N ATOM 0 H ARG A 45 4.515 -6.988 6.290 1.00 0.00 H new ATOM 0 HA ARG A 45 5.673 -4.792 4.679 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.300 -7.115 3.366 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.262 -6.468 4.680 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.038 -7.852 6.325 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.936 -8.414 5.084 1.00 0.00 H new ATOM 0 HD2 ARG A 45 6.517 -10.181 5.194 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.097 -9.246 3.830 1.00 0.00 H new ATOM 0 HE ARG A 45 8.437 -8.084 6.023 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.950 -11.280 4.695 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.515 -11.886 5.248 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.440 -8.858 6.730 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.912 -10.526 6.390 1.00 0.00 H new ATOM 692 N HIS A 46 4.361 -5.137 2.499 1.00 0.00 N ATOM 693 CA HIS A 46 3.392 -5.184 1.365 1.00 0.00 C ATOM 694 C HIS A 46 4.110 -5.682 0.122 1.00 0.00 C ATOM 695 O HIS A 46 5.315 -5.831 0.099 1.00 0.00 O ATOM 696 CB HIS A 46 2.826 -3.797 1.079 1.00 0.00 C ATOM 697 CG HIS A 46 3.942 -2.788 1.085 1.00 0.00 C ATOM 698 ND1 HIS A 46 4.352 -2.143 2.241 1.00 0.00 N ATOM 699 CD2 HIS A 46 4.744 -2.306 0.079 1.00 0.00 C ATOM 700 CE1 HIS A 46 5.359 -1.315 1.906 1.00 0.00 C ATOM 701 NE2 HIS A 46 5.638 -1.374 0.601 1.00 0.00 N ATOM 0 H HIS A 46 5.160 -4.518 2.360 1.00 0.00 H new ATOM 0 HA HIS A 46 2.574 -5.852 1.633 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.321 -3.791 0.113 1.00 0.00 H new ATOM 0 HB3 HIS A 46 2.081 -3.535 1.830 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.690 -2.604 -0.958 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.879 -0.680 2.608 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.352 -0.849 0.096 1.00 0.00 H new ATOM 709 N TYR A 47 3.369 -5.959 -0.906 1.00 0.00 N ATOM 710 CA TYR A 47 3.981 -6.472 -2.155 1.00 0.00 C ATOM 711 C TYR A 47 3.314 -5.785 -3.352 1.00 0.00 C ATOM 712 O TYR A 47 2.105 -5.710 -3.440 1.00 0.00 O ATOM 713 CB TYR A 47 3.764 -7.981 -2.168 1.00 0.00 C ATOM 714 CG TYR A 47 4.057 -8.498 -0.774 1.00 0.00 C ATOM 715 CD1 TYR A 47 3.134 -8.282 0.262 1.00 0.00 C ATOM 716 CD2 TYR A 47 5.260 -9.159 -0.504 1.00 0.00 C ATOM 717 CE1 TYR A 47 3.415 -8.728 1.556 1.00 0.00 C ATOM 718 CE2 TYR A 47 5.538 -9.598 0.797 1.00 0.00 C ATOM 719 CZ TYR A 47 4.618 -9.382 1.823 1.00 0.00 C ATOM 720 OH TYR A 47 4.900 -9.812 3.102 1.00 0.00 O ATOM 0 H TYR A 47 2.355 -5.851 -0.935 1.00 0.00 H new ATOM 0 HA TYR A 47 5.049 -6.261 -2.212 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.740 -8.218 -2.457 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.419 -8.456 -2.898 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.205 -7.770 0.058 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.973 -9.331 -1.297 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.701 -8.566 2.350 1.00 0.00 H new ATOM 0 HE2 TYR A 47 6.468 -10.106 1.006 1.00 0.00 H new ATOM 0 HH TYR A 47 5.560 -10.535 3.066 1.00 0.00 H new ATOM 730 N GLU A 48 4.095 -5.243 -4.252 1.00 0.00 N ATOM 731 CA GLU A 48 3.505 -4.511 -5.419 1.00 0.00 C ATOM 732 C GLU A 48 3.489 -5.373 -6.675 1.00 0.00 C ATOM 733 O GLU A 48 4.299 -6.260 -6.858 1.00 0.00 O ATOM 734 CB GLU A 48 4.337 -3.259 -5.716 1.00 0.00 C ATOM 735 CG GLU A 48 4.373 -2.306 -4.511 1.00 0.00 C ATOM 736 CD GLU A 48 3.092 -2.418 -3.681 1.00 0.00 C ATOM 737 OE1 GLU A 48 3.051 -3.263 -2.802 1.00 0.00 O ATOM 738 OE2 GLU A 48 2.177 -1.655 -3.935 1.00 0.00 O ATOM 0 H GLU A 48 5.114 -5.274 -4.231 1.00 0.00 H new ATOM 0 HA GLU A 48 2.481 -4.249 -5.154 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.353 -3.551 -5.980 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.920 -2.740 -6.579 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.236 -2.537 -3.886 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.496 -1.280 -4.858 1.00 0.00 H new ATOM 745 N ARG A 49 2.568 -5.086 -7.556 1.00 0.00 N ATOM 746 CA ARG A 49 2.477 -5.843 -8.834 1.00 0.00 C ATOM 747 C ARG A 49 1.837 -4.968 -9.912 1.00 0.00 C ATOM 748 O ARG A 49 0.769 -4.418 -9.733 1.00 0.00 O ATOM 749 CB ARG A 49 1.625 -7.093 -8.646 1.00 0.00 C ATOM 750 CG ARG A 49 1.591 -7.900 -9.957 1.00 0.00 C ATOM 751 CD ARG A 49 0.142 -8.069 -10.418 1.00 0.00 C ATOM 752 NE ARG A 49 -0.554 -6.752 -10.369 1.00 0.00 N ATOM 753 CZ ARG A 49 -1.723 -6.608 -10.930 1.00 0.00 C ATOM 754 NH1 ARG A 49 -2.296 -7.624 -11.514 1.00 0.00 N ATOM 755 NH2 ARG A 49 -2.323 -5.449 -10.900 1.00 0.00 N ATOM 0 H ARG A 49 1.869 -4.352 -7.442 1.00 0.00 H new ATOM 0 HA ARG A 49 3.484 -6.130 -9.138 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.033 -7.705 -7.841 1.00 0.00 H new ATOM 0 HB3 ARG A 49 0.613 -6.814 -8.353 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.171 -7.389 -10.726 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.052 -8.876 -9.807 1.00 0.00 H new ATOM 0 HD2 ARG A 49 0.116 -8.468 -11.432 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.372 -8.788 -9.780 1.00 0.00 H new ATOM 0 HE ARG A 49 -0.116 -5.962 -9.896 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -1.830 -8.531 -11.532 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.210 -7.511 -11.953 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -1.878 -4.656 -10.438 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -3.237 -5.336 -11.339 1.00 0.00 H new ATOM 769 N LYS A 50 2.489 -4.844 -11.029 1.00 0.00 N ATOM 770 CA LYS A 50 1.946 -4.019 -12.137 1.00 0.00 C ATOM 771 C LYS A 50 1.601 -2.635 -11.619 1.00 0.00 C ATOM 772 O LYS A 50 0.781 -1.937 -12.181 1.00 0.00 O ATOM 773 CB LYS A 50 0.687 -4.676 -12.715 1.00 0.00 C ATOM 774 CG LYS A 50 1.068 -5.918 -13.539 1.00 0.00 C ATOM 775 CD LYS A 50 0.044 -6.140 -14.659 1.00 0.00 C ATOM 776 CE LYS A 50 -1.238 -6.736 -14.076 1.00 0.00 C ATOM 777 NZ LYS A 50 -2.163 -7.105 -15.184 1.00 0.00 N ATOM 0 H LYS A 50 3.388 -5.285 -11.224 1.00 0.00 H new ATOM 0 HA LYS A 50 2.699 -3.939 -12.921 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.012 -4.959 -11.907 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.152 -3.964 -13.343 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.063 -5.790 -13.965 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.108 -6.795 -12.893 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.176 -5.195 -15.156 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.456 -6.809 -15.414 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.003 -7.615 -13.476 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.717 -6.016 -13.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.035 -7.510 -14.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.396 -6.257 -15.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.704 -7.806 -15.800 1.00 0.00 H new ATOM 791 N GLY A 51 2.219 -2.222 -10.552 1.00 0.00 N ATOM 792 CA GLY A 51 1.914 -0.874 -10.020 1.00 0.00 C ATOM 793 C GLY A 51 0.695 -0.954 -9.111 1.00 0.00 C ATOM 794 O GLY A 51 -0.077 -0.024 -8.998 1.00 0.00 O ATOM 0 H GLY A 51 2.915 -2.755 -10.031 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.770 -0.487 -9.466 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.725 -0.181 -10.840 1.00 0.00 H new ATOM 798 N LEU A 52 0.521 -2.066 -8.462 1.00 0.00 N ATOM 799 CA LEU A 52 -0.637 -2.231 -7.543 1.00 0.00 C ATOM 800 C LEU A 52 -0.188 -3.038 -6.334 1.00 0.00 C ATOM 801 O LEU A 52 0.579 -3.973 -6.448 1.00 0.00 O ATOM 802 CB LEU A 52 -1.776 -2.959 -8.256 1.00 0.00 C ATOM 803 CG LEU A 52 -2.584 -1.973 -9.095 1.00 0.00 C ATOM 804 CD1 LEU A 52 -3.674 -2.741 -9.846 1.00 0.00 C ATOM 805 CD2 LEU A 52 -3.223 -0.916 -8.177 1.00 0.00 C ATOM 0 H LEU A 52 1.137 -2.877 -8.528 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.996 -1.252 -7.226 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.373 -3.746 -8.893 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.424 -3.442 -7.524 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.932 -1.470 -9.810 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.258 -2.046 -10.449 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.213 -3.486 -10.494 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.328 -3.238 -9.130 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.800 -0.213 -8.778 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.882 -1.407 -7.461 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.441 -0.379 -7.641 1.00 0.00 H new ATOM 817 N ALA A 53 -0.640 -2.669 -5.174 1.00 0.00 N ATOM 818 CA ALA A 53 -0.213 -3.402 -3.954 1.00 0.00 C ATOM 819 C ALA A 53 -0.897 -4.757 -3.860 1.00 0.00 C ATOM 820 O ALA A 53 -1.998 -4.954 -4.333 1.00 0.00 O ATOM 821 CB ALA A 53 -0.574 -2.592 -2.712 1.00 0.00 C ATOM 0 H ALA A 53 -1.285 -1.894 -5.016 1.00 0.00 H new ATOM 0 HA ALA A 53 0.865 -3.549 -4.014 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.259 -3.134 -1.820 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.069 -1.627 -2.748 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -1.652 -2.436 -2.680 1.00 0.00 H new ATOM 827 N TYR A 54 -0.246 -5.687 -3.224 1.00 0.00 N ATOM 828 CA TYR A 54 -0.833 -7.033 -3.050 1.00 0.00 C ATOM 829 C TYR A 54 -0.226 -7.664 -1.814 1.00 0.00 C ATOM 830 O TYR A 54 0.951 -7.536 -1.573 1.00 0.00 O ATOM 831 CB TYR A 54 -0.510 -7.899 -4.258 1.00 0.00 C ATOM 832 CG TYR A 54 -1.401 -7.499 -5.393 1.00 0.00 C ATOM 833 CD1 TYR A 54 -2.709 -7.981 -5.462 1.00 0.00 C ATOM 834 CD2 TYR A 54 -0.915 -6.640 -6.372 1.00 0.00 C ATOM 835 CE1 TYR A 54 -3.536 -7.593 -6.527 1.00 0.00 C ATOM 836 CE2 TYR A 54 -1.731 -6.255 -7.428 1.00 0.00 C ATOM 837 CZ TYR A 54 -3.044 -6.728 -7.510 1.00 0.00 C ATOM 838 OH TYR A 54 -3.852 -6.343 -8.561 1.00 0.00 O ATOM 0 H TYR A 54 0.680 -5.566 -2.813 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.915 -6.952 -2.947 1.00 0.00 H new ATOM 0 HB2 TYR A 54 0.536 -7.779 -4.539 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -0.656 -8.952 -4.017 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -3.082 -8.649 -4.700 1.00 0.00 H new ATOM 0 HD2 TYR A 54 0.098 -6.272 -6.311 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.550 -7.961 -6.588 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.350 -5.589 -8.188 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.826 -5.368 -8.653 1.00 0.00 H new ATOM 848 N CYS A 55 -0.998 -8.342 -1.024 1.00 0.00 N ATOM 849 CA CYS A 55 -0.402 -8.963 0.182 1.00 0.00 C ATOM 850 C CYS A 55 0.724 -9.903 -0.253 1.00 0.00 C ATOM 851 O CYS A 55 0.974 -10.089 -1.429 1.00 0.00 O ATOM 852 CB CYS A 55 -1.451 -9.786 0.931 1.00 0.00 C ATOM 853 SG CYS A 55 -2.693 -8.692 1.643 1.00 0.00 S ATOM 0 H CYS A 55 -1.998 -8.492 -1.156 1.00 0.00 H new ATOM 0 HA CYS A 55 -0.024 -8.176 0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -1.924 -10.494 0.251 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.974 -10.370 1.718 1.00 0.00 H new ATOM 0 HG CYS A 55 -3.848 -8.935 1.099 1.00 0.00 H new ATOM 858 N GLU A 56 1.390 -10.512 0.683 1.00 0.00 N ATOM 859 CA GLU A 56 2.487 -11.462 0.334 1.00 0.00 C ATOM 860 C GLU A 56 1.915 -12.637 -0.465 1.00 0.00 C ATOM 861 O GLU A 56 2.540 -13.159 -1.366 1.00 0.00 O ATOM 862 CB GLU A 56 3.111 -12.018 1.618 1.00 0.00 C ATOM 863 CG GLU A 56 4.425 -12.732 1.287 1.00 0.00 C ATOM 864 CD GLU A 56 5.210 -12.978 2.578 1.00 0.00 C ATOM 865 OE1 GLU A 56 4.943 -13.975 3.228 1.00 0.00 O ATOM 866 OE2 GLU A 56 6.065 -12.167 2.892 1.00 0.00 O ATOM 0 H GLU A 56 1.223 -10.394 1.682 1.00 0.00 H new ATOM 0 HA GLU A 56 3.237 -10.934 -0.255 1.00 0.00 H new ATOM 0 HB2 GLU A 56 3.294 -11.209 2.325 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.421 -12.711 2.099 1.00 0.00 H new ATOM 0 HG2 GLU A 56 4.221 -13.679 0.787 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.016 -12.128 0.598 1.00 0.00 H new ATOM 873 N THR A 57 0.738 -13.076 -0.107 1.00 0.00 N ATOM 874 CA THR A 57 0.119 -14.243 -0.799 1.00 0.00 C ATOM 875 C THR A 57 -0.663 -13.814 -2.036 1.00 0.00 C ATOM 876 O THR A 57 -0.585 -14.448 -3.066 1.00 0.00 O ATOM 877 CB THR A 57 -0.824 -14.960 0.171 1.00 0.00 C ATOM 878 OG1 THR A 57 -0.071 -15.498 1.249 1.00 0.00 O ATOM 879 CG2 THR A 57 -1.551 -16.090 -0.560 1.00 0.00 C ATOM 0 H THR A 57 0.175 -12.672 0.641 1.00 0.00 H new ATOM 0 HA THR A 57 0.919 -14.910 -1.120 1.00 0.00 H new ATOM 0 HB THR A 57 -1.557 -14.251 0.556 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.673 -15.956 1.872 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.222 -16.599 0.132 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.129 -15.676 -1.387 1.00 0.00 H new ATOM 0 HG23 THR A 57 -0.822 -16.801 -0.947 1.00 0.00 H new ATOM 887 N HIS A 58 -1.422 -12.761 -1.960 1.00 0.00 N ATOM 888 CA HIS A 58 -2.193 -12.349 -3.152 1.00 0.00 C ATOM 889 C HIS A 58 -1.212 -11.921 -4.223 1.00 0.00 C ATOM 890 O HIS A 58 -1.326 -12.301 -5.368 1.00 0.00 O ATOM 891 CB HIS A 58 -3.141 -11.209 -2.788 1.00 0.00 C ATOM 892 CG HIS A 58 -4.129 -11.713 -1.761 1.00 0.00 C ATOM 893 ND1 HIS A 58 -4.555 -10.959 -0.665 1.00 0.00 N ATOM 894 CD2 HIS A 58 -4.782 -12.918 -1.653 1.00 0.00 C ATOM 895 CE1 HIS A 58 -5.421 -11.718 0.033 1.00 0.00 C ATOM 896 NE2 HIS A 58 -5.594 -12.917 -0.525 1.00 0.00 N ATOM 0 H HIS A 58 -1.539 -12.176 -1.133 1.00 0.00 H new ATOM 0 HA HIS A 58 -2.798 -13.176 -3.524 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.580 -10.363 -2.390 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -3.665 -10.855 -3.676 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -4.679 -13.743 -2.342 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.916 -11.395 0.937 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -6.194 -13.672 -0.194 1.00 0.00 H new ATOM 904 N TYR A 59 -0.217 -11.175 -3.857 1.00 0.00 N ATOM 905 CA TYR A 59 0.784 -10.771 -4.849 1.00 0.00 C ATOM 906 C TYR A 59 1.258 -12.023 -5.543 1.00 0.00 C ATOM 907 O TYR A 59 1.197 -12.165 -6.748 1.00 0.00 O ATOM 908 CB TYR A 59 1.968 -10.152 -4.124 1.00 0.00 C ATOM 909 CG TYR A 59 3.116 -9.970 -5.083 1.00 0.00 C ATOM 910 CD1 TYR A 59 2.868 -9.614 -6.410 1.00 0.00 C ATOM 911 CD2 TYR A 59 4.432 -10.155 -4.644 1.00 0.00 C ATOM 912 CE1 TYR A 59 3.926 -9.440 -7.293 1.00 0.00 C ATOM 913 CE2 TYR A 59 5.497 -9.979 -5.533 1.00 0.00 C ATOM 914 CZ TYR A 59 5.243 -9.619 -6.859 1.00 0.00 C ATOM 915 OH TYR A 59 6.292 -9.445 -7.740 1.00 0.00 O ATOM 0 H TYR A 59 -0.060 -10.831 -2.910 1.00 0.00 H new ATOM 0 HA TYR A 59 0.364 -10.057 -5.558 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.683 -9.190 -3.698 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.273 -10.791 -3.295 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.853 -9.474 -6.750 1.00 0.00 H new ATOM 0 HD2 TYR A 59 4.625 -10.434 -3.619 1.00 0.00 H new ATOM 0 HE1 TYR A 59 3.731 -9.165 -8.319 1.00 0.00 H new ATOM 0 HE2 TYR A 59 6.513 -10.121 -5.196 1.00 0.00 H new ATOM 0 HH TYR A 59 7.140 -9.607 -7.275 1.00 0.00 H new ATOM 925 N ASN A 60 1.735 -12.934 -4.760 1.00 0.00 N ATOM 926 CA ASN A 60 2.228 -14.199 -5.326 1.00 0.00 C ATOM 927 C ASN A 60 1.066 -14.942 -5.971 1.00 0.00 C ATOM 928 O ASN A 60 1.174 -15.438 -7.075 1.00 0.00 O ATOM 929 CB ASN A 60 2.849 -15.056 -4.223 1.00 0.00 C ATOM 930 CG ASN A 60 4.243 -14.525 -3.882 1.00 0.00 C ATOM 931 OD1 ASN A 60 5.195 -14.788 -4.588 1.00 0.00 O ATOM 932 ND2 ASN A 60 4.403 -13.783 -2.821 1.00 0.00 N ATOM 0 H ASN A 60 1.804 -12.854 -3.745 1.00 0.00 H new ATOM 0 HA ASN A 60 2.990 -13.991 -6.077 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.216 -15.039 -3.336 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.914 -16.094 -4.549 1.00 0.00 H new ATOM 0 HD21 ASN A 60 5.328 -13.424 -2.585 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.603 -13.562 -2.228 1.00 0.00 H new ATOM 939 N GLN A 61 -0.059 -15.010 -5.310 1.00 0.00 N ATOM 940 CA GLN A 61 -1.217 -15.708 -5.935 1.00 0.00 C ATOM 941 C GLN A 61 -1.438 -15.064 -7.294 1.00 0.00 C ATOM 942 O GLN A 61 -1.799 -15.704 -8.262 1.00 0.00 O ATOM 943 CB GLN A 61 -2.475 -15.543 -5.078 1.00 0.00 C ATOM 944 CG GLN A 61 -3.496 -16.619 -5.456 1.00 0.00 C ATOM 945 CD GLN A 61 -3.037 -17.973 -4.912 1.00 0.00 C ATOM 946 OE1 GLN A 61 -1.916 -18.050 -4.248 1.00 0.00 O flip ATOM 947 NE2 GLN A 61 -3.705 -18.972 -5.092 1.00 0.00 N flip ATOM 0 H GLN A 61 -0.224 -14.620 -4.382 1.00 0.00 H new ATOM 0 HA GLN A 61 -1.015 -16.775 -6.026 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -2.221 -15.623 -4.021 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -2.903 -14.552 -5.229 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -4.475 -16.365 -5.050 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -3.604 -16.668 -6.540 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -4.581 -18.913 -5.611 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -3.389 -19.870 -4.724 1.00 0.00 H new ATOM 956 N LEU A 62 -1.198 -13.789 -7.356 1.00 0.00 N ATOM 957 CA LEU A 62 -1.356 -13.048 -8.633 1.00 0.00 C ATOM 958 C LEU A 62 -0.147 -13.313 -9.530 1.00 0.00 C ATOM 959 O LEU A 62 -0.254 -13.342 -10.740 1.00 0.00 O ATOM 960 CB LEU A 62 -1.437 -11.545 -8.332 1.00 0.00 C ATOM 961 CG LEU A 62 -2.899 -11.102 -8.167 1.00 0.00 C ATOM 962 CD1 LEU A 62 -3.329 -11.209 -6.703 1.00 0.00 C ATOM 963 CD2 LEU A 62 -3.033 -9.651 -8.617 1.00 0.00 C ATOM 0 H LEU A 62 -0.895 -13.220 -6.565 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.264 -13.378 -9.138 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.879 -11.321 -7.423 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.970 -10.982 -9.140 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.534 -11.749 -8.772 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.367 -10.891 -6.605 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.233 -12.242 -6.370 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.694 -10.570 -6.090 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -4.068 -9.329 -8.503 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.387 -9.020 -8.007 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.740 -9.566 -9.663 1.00 0.00 H new ATOM 975 N PHE A 63 1.003 -13.488 -8.948 1.00 0.00 N ATOM 976 CA PHE A 63 2.222 -13.730 -9.771 1.00 0.00 C ATOM 977 C PHE A 63 3.311 -14.379 -8.919 1.00 0.00 C ATOM 978 O PHE A 63 3.507 -15.578 -8.943 1.00 0.00 O ATOM 979 CB PHE A 63 2.732 -12.386 -10.305 1.00 0.00 C ATOM 980 CG PHE A 63 2.008 -12.042 -11.584 1.00 0.00 C ATOM 981 CD1 PHE A 63 2.415 -12.612 -12.796 1.00 0.00 C ATOM 982 CD2 PHE A 63 0.926 -11.158 -11.554 1.00 0.00 C ATOM 983 CE1 PHE A 63 1.739 -12.293 -13.980 1.00 0.00 C ATOM 984 CE2 PHE A 63 0.249 -10.840 -12.738 1.00 0.00 C ATOM 985 CZ PHE A 63 0.656 -11.408 -13.951 1.00 0.00 C ATOM 0 H PHE A 63 1.154 -13.474 -7.939 1.00 0.00 H new ATOM 0 HA PHE A 63 1.975 -14.396 -10.598 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.572 -11.604 -9.563 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.806 -12.439 -10.486 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.250 -13.297 -12.818 1.00 0.00 H new ATOM 0 HD2 PHE A 63 0.612 -10.720 -10.618 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.054 -12.730 -14.916 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -0.587 -10.157 -12.715 1.00 0.00 H new ATOM 0 HZ PHE A 63 0.134 -11.163 -14.864 1.00 0.00 H new ATOM 995 N GLY A 64 4.027 -13.587 -8.180 1.00 0.00 N ATOM 996 CA GLY A 64 5.121 -14.138 -7.329 1.00 0.00 C ATOM 997 C GLY A 64 6.361 -14.382 -8.187 1.00 0.00 C ATOM 998 O GLY A 64 7.187 -15.218 -7.882 1.00 0.00 O ATOM 0 H GLY A 64 3.904 -12.576 -8.125 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.355 -13.442 -6.523 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.799 -15.069 -6.863 1.00 0.00 H new