USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 388 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 LYS NZ :NH3+ 164:sc= 0.556 (180deg=0.411) USER MOD Set 1.2: A 37 GLN : amide:sc= -1.63 K(o=-1.1,f=-3.2!) USER MOD Single : A 2 ASN :FLIP amide:sc= -0.203 F(o=-1.2!,f=-0.2) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 1.24 K(o=1.2,f=-0.11) USER MOD Single : A 13 MET CE :methyl 146:sc= -0.813 (180deg=-2.58!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 172:sc= 0.553 USER MOD Single : A 20 SER OG : rot 77:sc= 2.27 USER MOD Single : A 31 LYS NZ :NH3+ 164:sc= -0.0278 (180deg=-0.291) USER MOD Single : A 33 MET CE :methyl -166:sc= 0 (180deg=-0.244) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.0074) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN :FLIP amide:sc= -0.0183 F(o=-1.7,f=-0.018) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -2.782 -6.098 -4.008 1.00 0.00 N ATOM 32 CA ASN A 2 -2.268 -4.819 -4.445 1.00 0.00 C ATOM 33 C ASN A 2 -3.178 -3.657 -4.153 1.00 0.00 C ATOM 34 O ASN A 2 -4.372 -3.665 -4.483 1.00 0.00 O ATOM 35 CB ASN A 2 -1.855 -4.819 -5.930 1.00 0.00 C ATOM 36 CG ASN A 2 -0.440 -5.330 -6.175 1.00 0.00 C ATOM 37 OD1 ASN A 2 0.469 -5.030 -5.288 1.00 0.00 O flip ATOM 38 ND2 ASN A 2 -0.168 -5.956 -7.188 1.00 0.00 N flip ATOM 0 HA ASN A 2 -1.372 -4.674 -3.841 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.556 -5.435 -6.493 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.938 -3.805 -6.320 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.900 -6.176 -7.864 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.791 -6.259 -7.358 1.00 0.00 H new ATOM 45 N ARG A 3 -2.590 -2.679 -3.515 1.00 0.00 N ATOM 46 CA ARG A 3 -3.187 -1.401 -3.249 1.00 0.00 C ATOM 47 C ARG A 3 -2.391 -0.390 -4.067 1.00 0.00 C ATOM 48 O ARG A 3 -1.222 -0.647 -4.400 1.00 0.00 O ATOM 49 CB ARG A 3 -3.102 -1.070 -1.749 1.00 0.00 C ATOM 50 CG ARG A 3 -3.894 0.167 -1.289 1.00 0.00 C ATOM 51 CD ARG A 3 -5.399 -0.020 -1.435 1.00 0.00 C ATOM 52 NE ARG A 3 -5.958 0.772 -2.548 1.00 0.00 N ATOM 53 CZ ARG A 3 -6.301 0.275 -3.762 1.00 0.00 C ATOM 54 NH1 ARG A 3 -6.288 -1.037 -3.977 1.00 0.00 N ATOM 55 NH2 ARG A 3 -6.688 1.087 -4.741 1.00 0.00 N ATOM 0 H ARG A 3 -1.640 -2.757 -3.152 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.243 -1.388 -3.518 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.455 -1.934 -1.185 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.054 -0.925 -1.487 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.656 0.380 -0.247 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -3.580 1.033 -1.871 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.617 -1.075 -1.598 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.890 0.267 -0.505 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.097 1.770 -2.392 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.019 -1.674 -3.227 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.547 -1.406 -4.892 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.729 2.094 -4.582 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.944 0.703 -5.651 1.00 0.00 H new ATOM 69 N LEU A 4 -2.985 0.723 -4.383 1.00 0.00 N ATOM 70 CA LEU A 4 -2.351 1.711 -5.234 1.00 0.00 C ATOM 71 C LEU A 4 -2.149 3.000 -4.485 1.00 0.00 C ATOM 72 O LEU A 4 -3.076 3.490 -3.817 1.00 0.00 O ATOM 73 CB LEU A 4 -3.212 1.987 -6.475 1.00 0.00 C ATOM 74 CG LEU A 4 -3.501 0.801 -7.397 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.365 1.238 -8.564 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.213 0.177 -7.899 1.00 0.00 C ATOM 0 H LEU A 4 -3.919 0.980 -4.064 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.384 1.314 -5.543 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.165 2.397 -6.142 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.720 2.762 -7.063 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.041 0.049 -6.823 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.562 0.383 -9.211 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.309 1.635 -8.190 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.846 2.011 -9.131 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.446 -0.664 -8.552 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.641 0.920 -8.454 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.625 -0.175 -7.052 1.00 0.00 H new ATOM 88 N GLY A 5 -0.963 3.538 -4.571 1.00 0.00 N ATOM 89 CA GLY A 5 -0.700 4.800 -3.958 1.00 0.00 C ATOM 90 C GLY A 5 0.394 5.537 -4.656 1.00 0.00 C ATOM 91 O GLY A 5 1.229 4.930 -5.313 1.00 0.00 O ATOM 0 H GLY A 5 -0.170 3.120 -5.058 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.607 5.404 -3.965 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.427 4.647 -2.914 1.00 0.00 H new ATOM 95 N ILE A 6 0.393 6.826 -4.510 1.00 0.00 N ATOM 96 CA ILE A 6 1.364 7.688 -5.134 1.00 0.00 C ATOM 97 C ILE A 6 2.471 7.961 -4.160 1.00 0.00 C ATOM 98 O ILE A 6 2.199 8.296 -3.009 1.00 0.00 O ATOM 99 CB ILE A 6 0.727 9.040 -5.538 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.549 8.819 -6.354 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.719 9.895 -6.324 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.349 10.082 -6.572 1.00 0.00 C ATOM 0 H ILE A 6 -0.294 7.324 -3.944 1.00 0.00 H new ATOM 0 HA ILE A 6 1.742 7.191 -6.028 1.00 0.00 H new ATOM 0 HB ILE A 6 0.463 9.572 -4.624 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.283 8.395 -7.322 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.174 8.085 -5.845 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.249 10.840 -6.597 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.597 10.091 -5.709 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.020 9.365 -7.228 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.239 9.852 -7.157 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.645 10.496 -5.608 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.740 10.810 -7.108 1.00 0.00 H new ATOM 114 N ILE A 7 3.700 7.801 -4.596 1.00 0.00 N ATOM 115 CA ILE A 7 4.834 8.093 -3.757 1.00 0.00 C ATOM 116 C ILE A 7 4.853 9.584 -3.455 1.00 0.00 C ATOM 117 O ILE A 7 5.131 10.419 -4.327 1.00 0.00 O ATOM 118 CB ILE A 7 6.176 7.658 -4.396 1.00 0.00 C ATOM 119 CG1 ILE A 7 6.153 6.154 -4.723 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.340 7.979 -3.454 1.00 0.00 C ATOM 121 CD1 ILE A 7 6.135 5.257 -3.504 1.00 0.00 C ATOM 0 H ILE A 7 3.937 7.469 -5.531 1.00 0.00 H new ATOM 0 HA ILE A 7 4.728 7.519 -2.836 1.00 0.00 H new ATOM 0 HB ILE A 7 6.314 8.212 -5.324 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.275 5.939 -5.332 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.027 5.911 -5.327 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.278 7.668 -3.915 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.368 9.052 -3.262 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.204 7.446 -2.513 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.119 4.214 -3.820 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.026 5.441 -2.904 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.247 5.469 -2.909 1.00 0.00 H new ATOM 133 N TYR A 8 4.513 9.888 -2.248 1.00 0.00 N ATOM 134 CA TYR A 8 4.398 11.226 -1.760 1.00 0.00 C ATOM 135 C TYR A 8 5.729 11.677 -1.189 1.00 0.00 C ATOM 136 O TYR A 8 6.105 12.852 -1.306 1.00 0.00 O ATOM 137 CB TYR A 8 3.322 11.238 -0.672 1.00 0.00 C ATOM 138 CG TYR A 8 2.849 12.600 -0.232 1.00 0.00 C ATOM 139 CD1 TYR A 8 3.354 13.196 0.917 1.00 0.00 C ATOM 140 CD2 TYR A 8 1.871 13.273 -0.948 1.00 0.00 C ATOM 141 CE1 TYR A 8 2.894 14.426 1.338 1.00 0.00 C ATOM 142 CE2 TYR A 8 1.413 14.507 -0.538 1.00 0.00 C ATOM 143 CZ TYR A 8 1.926 15.076 0.605 1.00 0.00 C ATOM 144 OH TYR A 8 1.451 16.287 1.030 1.00 0.00 O ATOM 0 H TYR A 8 4.298 9.183 -1.543 1.00 0.00 H new ATOM 0 HA TYR A 8 4.123 11.907 -2.565 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.461 10.674 -1.032 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.707 10.709 0.200 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.117 12.689 1.488 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.462 12.824 -1.841 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.290 14.876 2.236 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.657 15.024 -1.110 1.00 0.00 H new ATOM 0 HH TYR A 8 0.774 16.612 0.401 1.00 0.00 H new ATOM 154 N GLU A 9 6.450 10.736 -0.601 1.00 0.00 N ATOM 155 CA GLU A 9 7.706 11.021 0.047 1.00 0.00 C ATOM 156 C GLU A 9 8.469 9.714 0.267 1.00 0.00 C ATOM 157 O GLU A 9 7.890 8.625 0.132 1.00 0.00 O ATOM 158 CB GLU A 9 7.431 11.704 1.387 1.00 0.00 C ATOM 159 CG GLU A 9 8.597 12.481 1.929 1.00 0.00 C ATOM 160 CD GLU A 9 8.268 13.209 3.183 1.00 0.00 C ATOM 161 OE1 GLU A 9 7.806 14.363 3.101 1.00 0.00 O ATOM 162 OE2 GLU A 9 8.507 12.673 4.269 1.00 0.00 O ATOM 0 H GLU A 9 6.175 9.755 -0.563 1.00 0.00 H new ATOM 0 HA GLU A 9 8.309 11.682 -0.576 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.581 12.377 1.272 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.142 10.947 2.116 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.427 11.800 2.116 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.934 13.195 1.177 1.00 0.00 H new ATOM 169 N ILE A 10 9.740 9.821 0.589 1.00 0.00 N ATOM 170 CA ILE A 10 10.594 8.681 0.841 1.00 0.00 C ATOM 171 C ILE A 10 11.240 8.828 2.217 1.00 0.00 C ATOM 172 O ILE A 10 11.702 9.918 2.585 1.00 0.00 O ATOM 173 CB ILE A 10 11.717 8.576 -0.241 1.00 0.00 C ATOM 174 CG1 ILE A 10 11.123 8.347 -1.637 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.745 7.492 0.097 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.425 7.012 -1.823 1.00 0.00 C ATOM 0 H ILE A 10 10.217 10.718 0.685 1.00 0.00 H new ATOM 0 HA ILE A 10 9.985 7.778 0.803 1.00 0.00 H new ATOM 0 HB ILE A 10 12.242 9.531 -0.245 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.412 9.145 -1.849 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.922 8.429 -2.374 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.506 7.456 -0.683 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.216 7.722 1.053 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.246 6.525 0.162 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.038 6.942 -2.840 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.134 6.203 -1.648 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.600 6.931 -1.115 1.00 0.00 H new ATOM 188 N GLN A 11 11.251 7.763 2.973 1.00 0.00 N ATOM 189 CA GLN A 11 11.906 7.732 4.252 1.00 0.00 C ATOM 190 C GLN A 11 12.945 6.631 4.217 1.00 0.00 C ATOM 191 O GLN A 11 12.737 5.553 4.776 1.00 0.00 O ATOM 192 CB GLN A 11 10.910 7.471 5.393 1.00 0.00 C ATOM 193 CG GLN A 11 10.692 8.662 6.305 1.00 0.00 C ATOM 194 CD GLN A 11 9.592 9.579 5.827 1.00 0.00 C ATOM 195 OE1 GLN A 11 8.439 9.452 6.242 1.00 0.00 O ATOM 196 NE2 GLN A 11 9.915 10.461 4.921 1.00 0.00 N ATOM 0 H GLN A 11 10.801 6.885 2.715 1.00 0.00 H new ATOM 0 HA GLN A 11 12.368 8.701 4.441 1.00 0.00 H new ATOM 0 HB2 GLN A 11 9.953 7.174 4.965 1.00 0.00 H new ATOM 0 HB3 GLN A 11 11.267 6.631 5.988 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.451 8.306 7.307 1.00 0.00 H new ATOM 0 HG3 GLN A 11 11.621 9.228 6.383 1.00 0.00 H new ATOM 0 HE21 GLN A 11 10.881 10.535 4.603 1.00 0.00 H new ATOM 0 HE22 GLN A 11 9.201 11.076 4.531 1.00 0.00 H new ATOM 205 N GLY A 12 14.036 6.890 3.516 1.00 0.00 N ATOM 206 CA GLY A 12 15.099 5.917 3.374 1.00 0.00 C ATOM 207 C GLY A 12 14.648 4.676 2.625 1.00 0.00 C ATOM 208 O GLY A 12 14.516 4.688 1.388 1.00 0.00 O ATOM 0 H GLY A 12 14.207 7.773 3.034 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.937 6.372 2.847 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.461 5.631 4.362 1.00 0.00 H new ATOM 212 N MET A 13 14.374 3.624 3.373 1.00 0.00 N ATOM 213 CA MET A 13 13.941 2.352 2.813 1.00 0.00 C ATOM 214 C MET A 13 12.434 2.220 2.883 1.00 0.00 C ATOM 215 O MET A 13 11.864 1.184 2.533 1.00 0.00 O ATOM 216 CB MET A 13 14.607 1.179 3.535 1.00 0.00 C ATOM 217 CG MET A 13 16.061 0.938 3.147 1.00 0.00 C ATOM 218 SD MET A 13 16.254 -0.165 1.713 1.00 0.00 S ATOM 219 CE MET A 13 15.898 0.947 0.344 1.00 0.00 C ATOM 0 H MET A 13 14.445 3.625 4.391 1.00 0.00 H new ATOM 0 HA MET A 13 14.245 2.329 1.767 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.556 1.355 4.610 1.00 0.00 H new ATOM 0 HB3 MET A 13 14.036 0.273 3.332 1.00 0.00 H new ATOM 0 HG2 MET A 13 16.534 1.895 2.926 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.590 0.510 3.999 1.00 0.00 H new ATOM 0 HE1 MET A 13 16.510 0.674 -0.515 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.844 0.871 0.078 1.00 0.00 H new ATOM 0 HE3 MET A 13 16.124 1.972 0.639 1.00 0.00 H new ATOM 229 N LYS A 14 11.794 3.258 3.335 1.00 0.00 N ATOM 230 CA LYS A 14 10.360 3.298 3.426 1.00 0.00 C ATOM 231 C LYS A 14 9.847 4.351 2.480 1.00 0.00 C ATOM 232 O LYS A 14 10.574 5.280 2.129 1.00 0.00 O ATOM 233 CB LYS A 14 9.933 3.634 4.849 1.00 0.00 C ATOM 234 CG LYS A 14 10.598 2.768 5.893 1.00 0.00 C ATOM 235 CD LYS A 14 10.336 3.269 7.288 1.00 0.00 C ATOM 236 CE LYS A 14 11.136 2.470 8.287 1.00 0.00 C ATOM 237 NZ LYS A 14 10.941 2.945 9.664 1.00 0.00 N ATOM 0 H LYS A 14 12.255 4.110 3.654 1.00 0.00 H new ATOM 0 HA LYS A 14 9.949 2.324 3.161 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.165 4.679 5.053 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.852 3.525 4.932 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.235 1.745 5.801 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.673 2.742 5.712 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.601 4.324 7.359 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.273 3.191 7.517 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.849 1.420 8.223 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.194 2.527 8.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.510 2.366 10.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.239 3.939 9.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.936 2.866 9.919 1.00 0.00 H new ATOM 251 N ALA A 15 8.642 4.215 2.055 1.00 0.00 N ATOM 252 CA ALA A 15 8.046 5.169 1.170 1.00 0.00 C ATOM 253 C ALA A 15 6.679 5.545 1.672 1.00 0.00 C ATOM 254 O ALA A 15 5.975 4.715 2.246 1.00 0.00 O ATOM 255 CB ALA A 15 7.958 4.610 -0.241 1.00 0.00 C ATOM 0 H ALA A 15 8.033 3.437 2.309 1.00 0.00 H new ATOM 0 HA ALA A 15 8.672 6.061 1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.502 5.351 -0.898 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.959 4.372 -0.601 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.350 3.705 -0.237 1.00 0.00 H new ATOM 261 N VAL A 16 6.324 6.781 1.479 1.00 0.00 N ATOM 262 CA VAL A 16 5.025 7.279 1.855 1.00 0.00 C ATOM 263 C VAL A 16 4.163 7.277 0.624 1.00 0.00 C ATOM 264 O VAL A 16 4.478 7.961 -0.355 1.00 0.00 O ATOM 265 CB VAL A 16 5.075 8.735 2.408 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.684 9.214 2.819 1.00 0.00 C ATOM 267 CG2 VAL A 16 6.022 8.848 3.579 1.00 0.00 C ATOM 0 H VAL A 16 6.930 7.482 1.053 1.00 0.00 H new ATOM 0 HA VAL A 16 4.633 6.639 2.645 1.00 0.00 H new ATOM 0 HB VAL A 16 5.443 9.372 1.604 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.748 10.233 3.201 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.021 9.192 1.954 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.289 8.559 3.596 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.033 9.876 3.940 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.692 8.186 4.379 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.026 8.564 3.264 1.00 0.00 H new ATOM 277 N VAL A 17 3.129 6.514 0.644 1.00 0.00 N ATOM 278 CA VAL A 17 2.226 6.464 -0.464 1.00 0.00 C ATOM 279 C VAL A 17 0.915 7.100 -0.111 1.00 0.00 C ATOM 280 O VAL A 17 0.347 6.829 0.938 1.00 0.00 O ATOM 281 CB VAL A 17 1.954 5.031 -0.977 1.00 0.00 C ATOM 282 CG1 VAL A 17 3.044 4.578 -1.918 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.803 4.054 0.176 1.00 0.00 C ATOM 0 H VAL A 17 2.880 5.906 1.424 1.00 0.00 H new ATOM 0 HA VAL A 17 2.720 7.015 -1.264 1.00 0.00 H new ATOM 0 HB VAL A 17 1.014 5.050 -1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.829 3.567 -2.264 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.090 5.252 -2.773 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.001 4.587 -1.397 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.613 3.055 -0.216 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.719 4.044 0.766 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.969 4.361 0.806 1.00 0.00 H new ATOM 293 N LEU A 18 0.476 7.966 -0.954 1.00 0.00 N ATOM 294 CA LEU A 18 -0.816 8.546 -0.852 1.00 0.00 C ATOM 295 C LEU A 18 -1.712 7.707 -1.721 1.00 0.00 C ATOM 296 O LEU A 18 -1.629 7.766 -2.954 1.00 0.00 O ATOM 297 CB LEU A 18 -0.783 9.995 -1.329 1.00 0.00 C ATOM 298 CG LEU A 18 -2.125 10.720 -1.413 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.763 10.840 -0.043 1.00 0.00 C ATOM 300 CD2 LEU A 18 -1.940 12.088 -2.037 1.00 0.00 C ATOM 0 H LEU A 18 1.017 8.299 -1.752 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.175 8.564 0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.133 10.559 -0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.321 10.018 -2.316 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.794 10.134 -2.044 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.717 11.360 -0.130 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.928 9.845 0.370 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.103 11.402 0.618 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.903 12.596 -2.092 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.254 12.676 -1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.530 11.978 -3.041 1.00 0.00 H new ATOM 312 N THR A 19 -2.497 6.891 -1.096 1.00 0.00 N ATOM 313 CA THR A 19 -3.315 5.932 -1.783 1.00 0.00 C ATOM 314 C THR A 19 -4.422 6.585 -2.605 1.00 0.00 C ATOM 315 O THR A 19 -4.664 7.805 -2.516 1.00 0.00 O ATOM 316 CB THR A 19 -3.924 4.944 -0.780 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.633 5.668 0.244 1.00 0.00 O ATOM 318 CG2 THR A 19 -2.829 4.104 -0.139 1.00 0.00 C ATOM 0 H THR A 19 -2.593 6.868 -0.081 1.00 0.00 H new ATOM 0 HA THR A 19 -2.666 5.401 -2.480 1.00 0.00 H new ATOM 0 HB THR A 19 -4.614 4.287 -1.309 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.127 5.037 0.808 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.274 3.407 0.571 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.299 3.547 -0.911 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.129 4.756 0.383 1.00 0.00 H new ATOM 326 N SER A 20 -5.105 5.775 -3.391 1.00 0.00 N ATOM 327 CA SER A 20 -6.245 6.213 -4.167 1.00 0.00 C ATOM 328 C SER A 20 -7.404 6.601 -3.240 1.00 0.00 C ATOM 329 O SER A 20 -8.365 7.251 -3.647 1.00 0.00 O ATOM 330 CB SER A 20 -6.643 5.087 -5.123 1.00 0.00 C ATOM 331 OG SER A 20 -6.563 3.820 -4.459 1.00 0.00 O ATOM 0 H SER A 20 -4.881 4.787 -3.509 1.00 0.00 H new ATOM 0 HA SER A 20 -5.988 7.099 -4.748 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.657 5.251 -5.487 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.987 5.091 -5.994 1.00 0.00 H new ATOM 0 HG SER A 20 -7.337 3.711 -3.868 1.00 0.00 H new ATOM 337 N GLU A 21 -7.275 6.193 -1.992 1.00 0.00 N ATOM 338 CA GLU A 21 -8.222 6.469 -0.962 1.00 0.00 C ATOM 339 C GLU A 21 -7.891 7.781 -0.257 1.00 0.00 C ATOM 340 O GLU A 21 -8.687 8.287 0.528 1.00 0.00 O ATOM 341 CB GLU A 21 -8.224 5.331 0.046 1.00 0.00 C ATOM 342 CG GLU A 21 -8.752 4.025 -0.518 1.00 0.00 C ATOM 343 CD GLU A 21 -7.775 3.311 -1.437 1.00 0.00 C ATOM 344 OE1 GLU A 21 -8.182 2.889 -2.532 1.00 0.00 O ATOM 345 OE2 GLU A 21 -6.584 3.188 -1.105 1.00 0.00 O ATOM 0 H GLU A 21 -6.478 5.644 -1.671 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.209 6.561 -1.414 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.208 5.176 0.410 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.830 5.618 0.905 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.010 3.362 0.308 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.673 4.223 -1.067 1.00 0.00 H new ATOM 352 N GLY A 22 -6.711 8.335 -0.545 1.00 0.00 N ATOM 353 CA GLY A 22 -6.307 9.571 0.083 1.00 0.00 C ATOM 354 C GLY A 22 -5.687 9.343 1.448 1.00 0.00 C ATOM 355 O GLY A 22 -5.722 10.220 2.312 1.00 0.00 O ATOM 0 H GLY A 22 -6.035 7.945 -1.201 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.591 10.085 -0.558 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.173 10.226 0.184 1.00 0.00 H new ATOM 359 N GLU A 23 -5.123 8.178 1.649 1.00 0.00 N ATOM 360 CA GLU A 23 -4.499 7.849 2.908 1.00 0.00 C ATOM 361 C GLU A 23 -3.004 7.738 2.717 1.00 0.00 C ATOM 362 O GLU A 23 -2.546 7.248 1.689 1.00 0.00 O ATOM 363 CB GLU A 23 -5.071 6.545 3.465 1.00 0.00 C ATOM 364 CG GLU A 23 -6.574 6.579 3.654 1.00 0.00 C ATOM 365 CD GLU A 23 -7.144 5.308 4.235 1.00 0.00 C ATOM 366 OE1 GLU A 23 -6.576 4.758 5.197 1.00 0.00 O ATOM 367 OE2 GLU A 23 -8.219 4.861 3.783 1.00 0.00 O ATOM 0 H GLU A 23 -5.083 7.435 0.951 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.706 8.641 3.628 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.816 5.728 2.791 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.597 6.329 4.422 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.830 7.413 4.308 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.048 6.772 2.691 1.00 0.00 H new ATOM 374 N PHE A 24 -2.243 8.214 3.673 1.00 0.00 N ATOM 375 CA PHE A 24 -0.803 8.135 3.575 1.00 0.00 C ATOM 376 C PHE A 24 -0.334 6.907 4.302 1.00 0.00 C ATOM 377 O PHE A 24 -0.451 6.811 5.538 1.00 0.00 O ATOM 378 CB PHE A 24 -0.119 9.367 4.169 1.00 0.00 C ATOM 379 CG PHE A 24 -0.492 10.675 3.543 1.00 0.00 C ATOM 380 CD1 PHE A 24 0.325 11.248 2.593 1.00 0.00 C ATOM 381 CD2 PHE A 24 -1.653 11.336 3.914 1.00 0.00 C ATOM 382 CE1 PHE A 24 -0.008 12.457 2.025 1.00 0.00 C ATOM 383 CE2 PHE A 24 -1.989 12.544 3.347 1.00 0.00 C ATOM 384 CZ PHE A 24 -1.165 13.106 2.399 1.00 0.00 C ATOM 0 H PHE A 24 -2.592 8.657 4.523 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.537 8.087 2.519 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.352 9.413 5.233 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.960 9.238 4.085 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.232 10.746 2.292 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.302 10.897 4.657 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.640 12.899 1.283 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.896 13.049 3.645 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.424 14.053 1.949 1.00 0.00 H new ATOM 394 N LEU A 25 0.174 5.983 3.564 1.00 0.00 N ATOM 395 CA LEU A 25 0.651 4.746 4.107 1.00 0.00 C ATOM 396 C LEU A 25 2.154 4.693 3.982 1.00 0.00 C ATOM 397 O LEU A 25 2.724 5.275 3.062 1.00 0.00 O ATOM 398 CB LEU A 25 0.013 3.545 3.381 1.00 0.00 C ATOM 399 CG LEU A 25 -1.335 3.020 3.920 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.423 4.075 3.847 1.00 0.00 C ATOM 401 CD2 LEU A 25 -1.760 1.797 3.141 1.00 0.00 C ATOM 0 H LEU A 25 0.274 6.060 2.552 1.00 0.00 H new ATOM 0 HA LEU A 25 0.370 4.690 5.159 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.127 3.820 2.335 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.727 2.722 3.401 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.191 2.760 4.969 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.355 3.664 4.236 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.131 4.940 4.442 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.566 4.379 2.810 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.712 1.432 3.527 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.871 2.057 2.088 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.004 1.019 3.245 1.00 0.00 H new ATOM 413 N ILE A 26 2.776 4.038 4.903 1.00 0.00 N ATOM 414 CA ILE A 26 4.199 3.856 4.908 1.00 0.00 C ATOM 415 C ILE A 26 4.454 2.451 4.439 1.00 0.00 C ATOM 416 O ILE A 26 3.989 1.494 5.060 1.00 0.00 O ATOM 417 CB ILE A 26 4.797 4.034 6.334 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.354 5.372 6.963 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.323 3.928 6.305 1.00 0.00 C ATOM 420 CD1 ILE A 26 4.775 6.601 6.185 1.00 0.00 C ATOM 0 H ILE A 26 2.303 3.602 5.695 1.00 0.00 H new ATOM 0 HA ILE A 26 4.669 4.600 4.264 1.00 0.00 H new ATOM 0 HB ILE A 26 4.412 3.227 6.957 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.268 5.372 7.059 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.763 5.438 7.971 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.716 4.056 7.314 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.613 2.949 5.924 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.729 4.704 5.656 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.422 7.495 6.699 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.862 6.630 6.111 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.344 6.563 5.184 1.00 0.00 H new ATOM 432 N ILE A 27 5.125 2.312 3.351 1.00 0.00 N ATOM 433 CA ILE A 27 5.365 1.012 2.786 1.00 0.00 C ATOM 434 C ILE A 27 6.839 0.771 2.581 1.00 0.00 C ATOM 435 O ILE A 27 7.655 1.697 2.695 1.00 0.00 O ATOM 436 CB ILE A 27 4.650 0.829 1.421 1.00 0.00 C ATOM 437 CG1 ILE A 27 5.165 1.859 0.400 1.00 0.00 C ATOM 438 CG2 ILE A 27 3.139 0.922 1.586 1.00 0.00 C ATOM 439 CD1 ILE A 27 4.857 1.518 -1.036 1.00 0.00 C ATOM 0 H ILE A 27 5.526 3.086 2.822 1.00 0.00 H new ATOM 0 HA ILE A 27 4.963 0.293 3.500 1.00 0.00 H new ATOM 0 HB ILE A 27 4.881 -0.166 1.040 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.730 2.831 0.631 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.245 1.958 0.514 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.658 0.791 0.617 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.799 0.143 2.268 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.877 1.899 1.992 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.255 2.296 -1.688 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.316 0.562 -1.289 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.777 1.449 -1.170 1.00 0.00 H new ATOM 451 N ARG A 28 7.169 -0.473 2.323 1.00 0.00 N ATOM 452 CA ARG A 28 8.510 -0.881 1.966 1.00 0.00 C ATOM 453 C ARG A 28 8.864 -0.255 0.647 1.00 0.00 C ATOM 454 O ARG A 28 8.131 -0.405 -0.337 1.00 0.00 O ATOM 455 CB ARG A 28 8.606 -2.405 1.814 1.00 0.00 C ATOM 456 CG ARG A 28 8.126 -3.199 3.009 1.00 0.00 C ATOM 457 CD ARG A 28 8.312 -4.687 2.799 1.00 0.00 C ATOM 458 NE ARG A 28 7.623 -5.192 1.602 1.00 0.00 N ATOM 459 CZ ARG A 28 7.401 -6.482 1.332 1.00 0.00 C ATOM 460 NH1 ARG A 28 7.803 -7.421 2.175 1.00 0.00 N ATOM 461 NH2 ARG A 28 6.759 -6.817 0.220 1.00 0.00 N ATOM 0 H ARG A 28 6.502 -1.244 2.356 1.00 0.00 H new ATOM 0 HA ARG A 28 9.190 -0.563 2.756 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.026 -2.705 0.941 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.644 -2.670 1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.672 -2.885 3.899 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.073 -2.985 3.190 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.377 -4.906 2.717 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.943 -5.220 3.675 1.00 0.00 H new ATOM 0 HE ARG A 28 7.289 -4.505 0.926 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.285 -7.161 3.036 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.631 -8.404 1.964 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.439 -6.092 -0.422 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.586 -7.799 0.007 1.00 0.00 H new ATOM 475 N ARG A 29 9.939 0.455 0.611 1.00 0.00 N ATOM 476 CA ARG A 29 10.346 1.053 -0.603 1.00 0.00 C ATOM 477 C ARG A 29 11.166 0.068 -1.397 1.00 0.00 C ATOM 478 O ARG A 29 12.081 -0.578 -0.872 1.00 0.00 O ATOM 479 CB ARG A 29 11.143 2.327 -0.370 1.00 0.00 C ATOM 480 CG ARG A 29 11.464 3.055 -1.649 1.00 0.00 C ATOM 481 CD ARG A 29 12.670 3.933 -1.509 1.00 0.00 C ATOM 482 NE ARG A 29 12.915 4.679 -2.744 1.00 0.00 N ATOM 483 CZ ARG A 29 13.934 5.502 -2.952 1.00 0.00 C ATOM 484 NH1 ARG A 29 14.849 5.686 -2.002 1.00 0.00 N ATOM 485 NH2 ARG A 29 14.036 6.135 -4.117 1.00 0.00 N ATOM 0 H ARG A 29 10.548 0.633 1.410 1.00 0.00 H new ATOM 0 HA ARG A 29 9.450 1.327 -1.161 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.579 2.988 0.288 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.071 2.081 0.146 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.634 2.330 -2.445 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.608 3.660 -1.946 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.526 4.628 -0.682 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.542 3.325 -1.267 1.00 0.00 H new ATOM 0 HE ARG A 29 12.248 4.556 -3.506 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.767 5.194 -1.113 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.632 6.319 -2.164 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.334 5.986 -4.842 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.816 6.770 -4.286 1.00 0.00 H new ATOM 499 N ARG A 30 10.816 -0.078 -2.626 1.00 0.00 N ATOM 500 CA ARG A 30 11.554 -0.897 -3.527 1.00 0.00 C ATOM 501 C ARG A 30 12.360 0.060 -4.411 1.00 0.00 C ATOM 502 O ARG A 30 12.043 1.260 -4.450 1.00 0.00 O ATOM 503 CB ARG A 30 10.595 -1.778 -4.344 1.00 0.00 C ATOM 504 CG ARG A 30 9.520 -2.489 -3.506 1.00 0.00 C ATOM 505 CD ARG A 30 8.559 -3.257 -4.398 1.00 0.00 C ATOM 506 NE ARG A 30 7.348 -3.738 -3.695 1.00 0.00 N ATOM 507 CZ ARG A 30 6.283 -4.268 -4.322 1.00 0.00 C ATOM 508 NH1 ARG A 30 6.269 -4.340 -5.656 1.00 0.00 N ATOM 509 NH2 ARG A 30 5.239 -4.702 -3.629 1.00 0.00 N ATOM 0 H ARG A 30 10.000 0.372 -3.041 1.00 0.00 H new ATOM 0 HA ARG A 30 12.226 -1.581 -3.008 1.00 0.00 H new ATOM 0 HB2 ARG A 30 10.103 -1.160 -5.095 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.177 -2.528 -4.879 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.995 -3.173 -2.802 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.969 -1.756 -2.916 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.257 -2.617 -5.227 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.081 -4.111 -4.829 1.00 0.00 H new ATOM 0 HE ARG A 30 7.320 -3.663 -2.678 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.064 -3.994 -6.194 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.464 -4.741 -6.137 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.239 -4.635 -2.611 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.436 -5.102 -4.114 1.00 0.00 H new ATOM 523 N LYS A 31 13.372 -0.428 -5.101 1.00 0.00 N ATOM 524 CA LYS A 31 14.276 0.447 -5.877 1.00 0.00 C ATOM 525 C LYS A 31 13.587 1.185 -7.039 1.00 0.00 C ATOM 526 O LYS A 31 14.095 2.201 -7.529 1.00 0.00 O ATOM 527 CB LYS A 31 15.509 -0.320 -6.372 1.00 0.00 C ATOM 528 CG LYS A 31 16.501 -0.664 -5.264 1.00 0.00 C ATOM 529 CD LYS A 31 17.750 -1.366 -5.800 1.00 0.00 C ATOM 530 CE LYS A 31 18.663 -0.413 -6.572 1.00 0.00 C ATOM 531 NZ LYS A 31 19.211 0.655 -5.704 1.00 0.00 N ATOM 0 H LYS A 31 13.602 -1.421 -5.150 1.00 0.00 H new ATOM 0 HA LYS A 31 14.598 1.220 -5.180 1.00 0.00 H new ATOM 0 HB2 LYS A 31 15.183 -1.241 -6.855 1.00 0.00 H new ATOM 0 HB3 LYS A 31 16.017 0.276 -7.130 1.00 0.00 H new ATOM 0 HG2 LYS A 31 16.794 0.249 -4.746 1.00 0.00 H new ATOM 0 HG3 LYS A 31 16.014 -1.305 -4.529 1.00 0.00 H new ATOM 0 HD2 LYS A 31 18.304 -1.803 -4.969 1.00 0.00 H new ATOM 0 HD3 LYS A 31 17.451 -2.187 -6.451 1.00 0.00 H new ATOM 0 HE2 LYS A 31 19.484 -0.977 -7.015 1.00 0.00 H new ATOM 0 HE3 LYS A 31 18.106 0.038 -7.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 20.018 1.108 -6.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 18.474 1.365 -5.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 19.526 0.242 -4.803 1.00 0.00 H new ATOM 545 N ASP A 32 12.435 0.701 -7.453 1.00 0.00 N ATOM 546 CA ASP A 32 11.692 1.324 -8.546 1.00 0.00 C ATOM 547 C ASP A 32 10.905 2.538 -8.062 1.00 0.00 C ATOM 548 O ASP A 32 10.471 3.369 -8.865 1.00 0.00 O ATOM 549 CB ASP A 32 10.733 0.328 -9.208 1.00 0.00 C ATOM 550 CG ASP A 32 10.180 0.850 -10.514 1.00 0.00 C ATOM 551 OD1 ASP A 32 9.084 1.451 -10.531 1.00 0.00 O ATOM 552 OD2 ASP A 32 10.851 0.686 -11.546 1.00 0.00 O ATOM 0 H ASP A 32 11.986 -0.123 -7.053 1.00 0.00 H new ATOM 0 HA ASP A 32 12.427 1.650 -9.282 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.255 -0.612 -9.386 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.910 0.112 -8.527 1.00 0.00 H new ATOM 557 N MET A 33 10.742 2.651 -6.756 1.00 0.00 N ATOM 558 CA MET A 33 9.954 3.721 -6.161 1.00 0.00 C ATOM 559 C MET A 33 10.593 5.088 -6.342 1.00 0.00 C ATOM 560 O MET A 33 11.611 5.412 -5.698 1.00 0.00 O ATOM 561 CB MET A 33 9.710 3.481 -4.667 1.00 0.00 C ATOM 562 CG MET A 33 8.455 2.692 -4.322 1.00 0.00 C ATOM 563 SD MET A 33 8.535 0.964 -4.806 1.00 0.00 S ATOM 564 CE MET A 33 7.007 0.351 -4.091 1.00 0.00 C ATOM 0 H MET A 33 11.150 2.007 -6.078 1.00 0.00 H new ATOM 0 HA MET A 33 9.002 3.712 -6.691 1.00 0.00 H new ATOM 0 HB2 MET A 33 10.572 2.955 -4.257 1.00 0.00 H new ATOM 0 HB3 MET A 33 9.658 4.448 -4.166 1.00 0.00 H new ATOM 0 HG2 MET A 33 8.282 2.752 -3.247 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.598 3.158 -4.809 1.00 0.00 H new ATOM 0 HE1 MET A 33 7.021 -0.739 -4.082 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.909 0.721 -3.070 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.162 0.698 -4.686 1.00 0.00 H new ATOM 574 N LYS A 34 9.994 5.873 -7.201 1.00 0.00 N ATOM 575 CA LYS A 34 10.373 7.242 -7.409 1.00 0.00 C ATOM 576 C LYS A 34 9.231 8.092 -6.930 1.00 0.00 C ATOM 577 O LYS A 34 8.070 7.672 -7.014 1.00 0.00 O ATOM 578 CB LYS A 34 10.628 7.547 -8.891 1.00 0.00 C ATOM 579 CG LYS A 34 12.026 7.193 -9.405 1.00 0.00 C ATOM 580 CD LYS A 34 12.099 5.774 -9.935 1.00 0.00 C ATOM 581 CE LYS A 34 11.322 5.620 -11.237 1.00 0.00 C ATOM 582 NZ LYS A 34 11.171 4.207 -11.623 1.00 0.00 N ATOM 0 H LYS A 34 9.215 5.570 -7.785 1.00 0.00 H new ATOM 0 HA LYS A 34 11.297 7.445 -6.868 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.893 7.006 -9.487 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.456 8.610 -9.060 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.308 7.889 -10.195 1.00 0.00 H new ATOM 0 HG3 LYS A 34 12.749 7.316 -8.599 1.00 0.00 H new ATOM 0 HD2 LYS A 34 13.141 5.499 -10.098 1.00 0.00 H new ATOM 0 HD3 LYS A 34 11.701 5.086 -9.189 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.337 6.074 -11.128 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.835 6.161 -12.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.425 4.122 -12.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 12.069 3.855 -12.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 10.912 3.645 -10.787 1.00 0.00 H new ATOM 596 N VAL A 35 9.531 9.258 -6.447 1.00 0.00 N ATOM 597 CA VAL A 35 8.529 10.143 -5.916 1.00 0.00 C ATOM 598 C VAL A 35 7.675 10.700 -7.051 1.00 0.00 C ATOM 599 O VAL A 35 8.193 11.067 -8.117 1.00 0.00 O ATOM 600 CB VAL A 35 9.160 11.310 -5.099 1.00 0.00 C ATOM 601 CG1 VAL A 35 8.115 12.014 -4.255 1.00 0.00 C ATOM 602 CG2 VAL A 35 10.292 10.812 -4.214 1.00 0.00 C ATOM 0 H VAL A 35 10.481 9.628 -6.408 1.00 0.00 H new ATOM 0 HA VAL A 35 7.903 9.566 -5.235 1.00 0.00 H new ATOM 0 HB VAL A 35 9.568 12.024 -5.815 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.584 12.824 -3.696 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.339 12.422 -4.903 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.670 11.303 -3.559 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.713 11.649 -3.656 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.908 10.067 -3.517 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.068 10.363 -4.834 1.00 0.00 H new ATOM 612 N GLY A 36 6.376 10.694 -6.849 1.00 0.00 N ATOM 613 CA GLY A 36 5.475 11.239 -7.830 1.00 0.00 C ATOM 614 C GLY A 36 4.709 10.179 -8.577 1.00 0.00 C ATOM 615 O GLY A 36 3.630 10.452 -9.105 1.00 0.00 O ATOM 0 H GLY A 36 5.924 10.318 -6.015 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.771 11.909 -7.336 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.041 11.840 -8.542 1.00 0.00 H new ATOM 619 N GLN A 37 5.235 8.974 -8.615 1.00 0.00 N ATOM 620 CA GLN A 37 4.590 7.911 -9.372 1.00 0.00 C ATOM 621 C GLN A 37 3.649 7.087 -8.493 1.00 0.00 C ATOM 622 O GLN A 37 3.839 6.997 -7.268 1.00 0.00 O ATOM 623 CB GLN A 37 5.632 7.011 -10.088 1.00 0.00 C ATOM 624 CG GLN A 37 6.292 5.943 -9.205 1.00 0.00 C ATOM 625 CD GLN A 37 7.417 5.192 -9.908 1.00 0.00 C ATOM 626 OE1 GLN A 37 8.135 5.747 -10.731 1.00 0.00 O ATOM 627 NE2 GLN A 37 7.563 3.923 -9.603 1.00 0.00 N ATOM 0 H GLN A 37 6.096 8.703 -8.139 1.00 0.00 H new ATOM 0 HA GLN A 37 3.983 8.384 -10.143 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.144 6.515 -10.927 1.00 0.00 H new ATOM 0 HB3 GLN A 37 6.412 7.648 -10.505 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.687 6.417 -8.307 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.534 5.229 -8.882 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.949 3.490 -8.913 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.291 3.370 -10.056 1.00 0.00 H new ATOM 636 N GLN A 38 2.638 6.516 -9.113 1.00 0.00 N ATOM 637 CA GLN A 38 1.699 5.651 -8.441 1.00 0.00 C ATOM 638 C GLN A 38 2.229 4.230 -8.508 1.00 0.00 C ATOM 639 O GLN A 38 2.524 3.719 -9.589 1.00 0.00 O ATOM 640 CB GLN A 38 0.319 5.742 -9.097 1.00 0.00 C ATOM 641 CG GLN A 38 -0.756 4.927 -8.395 1.00 0.00 C ATOM 642 CD GLN A 38 -1.993 4.760 -9.239 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.085 3.829 -10.041 1.00 0.00 O ATOM 644 NE2 GLN A 38 -2.958 5.627 -9.064 1.00 0.00 N ATOM 0 H GLN A 38 2.445 6.642 -10.107 1.00 0.00 H new ATOM 0 HA GLN A 38 1.590 5.958 -7.401 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.009 6.787 -9.123 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.397 5.407 -10.131 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.357 3.945 -8.142 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.023 5.414 -7.457 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.847 6.385 -8.391 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.821 5.544 -9.601 1.00 0.00 H new ATOM 653 N VAL A 39 2.371 3.609 -7.378 1.00 0.00 N ATOM 654 CA VAL A 39 2.927 2.283 -7.313 1.00 0.00 C ATOM 655 C VAL A 39 1.908 1.284 -6.789 1.00 0.00 C ATOM 656 O VAL A 39 1.009 1.638 -6.005 1.00 0.00 O ATOM 657 CB VAL A 39 4.209 2.227 -6.427 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.310 3.100 -7.005 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.905 2.640 -4.991 1.00 0.00 C ATOM 0 H VAL A 39 2.107 4.001 -6.474 1.00 0.00 H new ATOM 0 HA VAL A 39 3.203 2.015 -8.333 1.00 0.00 H new ATOM 0 HB VAL A 39 4.557 1.194 -6.419 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.192 3.042 -6.368 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.563 2.752 -8.007 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.966 4.133 -7.056 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.818 2.591 -4.397 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.519 3.659 -4.980 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.161 1.965 -4.568 1.00 0.00 H new ATOM 669 N SER A 40 2.019 0.070 -7.254 1.00 0.00 N ATOM 670 CA SER A 40 1.227 -1.012 -6.761 1.00 0.00 C ATOM 671 C SER A 40 2.027 -1.721 -5.680 1.00 0.00 C ATOM 672 O SER A 40 3.133 -2.212 -5.946 1.00 0.00 O ATOM 673 CB SER A 40 0.918 -1.980 -7.902 1.00 0.00 C ATOM 674 OG SER A 40 0.722 -1.277 -9.128 1.00 0.00 O ATOM 0 H SER A 40 2.670 -0.194 -7.994 1.00 0.00 H new ATOM 0 HA SER A 40 0.285 -0.645 -6.353 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.737 -2.691 -8.013 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.025 -2.557 -7.663 1.00 0.00 H new ATOM 0 HG SER A 40 0.527 -1.917 -9.844 1.00 0.00 H new ATOM 680 N PHE A 41 1.516 -1.730 -4.487 1.00 0.00 N ATOM 681 CA PHE A 41 2.176 -2.386 -3.380 1.00 0.00 C ATOM 682 C PHE A 41 1.224 -3.341 -2.767 1.00 0.00 C ATOM 683 O PHE A 41 0.028 -3.291 -3.059 1.00 0.00 O ATOM 684 CB PHE A 41 2.661 -1.383 -2.324 1.00 0.00 C ATOM 685 CG PHE A 41 1.591 -0.452 -1.796 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.271 0.718 -2.466 1.00 0.00 C ATOM 687 CD2 PHE A 41 0.903 -0.756 -0.630 1.00 0.00 C ATOM 688 CE1 PHE A 41 0.290 1.558 -1.987 1.00 0.00 C ATOM 689 CE2 PHE A 41 -0.076 0.084 -0.147 1.00 0.00 C ATOM 690 CZ PHE A 41 -0.383 1.241 -0.826 1.00 0.00 C ATOM 0 H PHE A 41 0.631 -1.285 -4.245 1.00 0.00 H new ATOM 0 HA PHE A 41 3.056 -2.906 -3.758 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.088 -1.936 -1.487 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.464 -0.784 -2.753 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.797 0.974 -3.374 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.138 -1.664 -0.094 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.048 2.465 -2.521 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.602 -0.165 0.763 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.151 1.901 -0.450 1.00 0.00 H new ATOM 700 N GLU A 42 1.710 -4.195 -1.959 1.00 0.00 N ATOM 701 CA GLU A 42 0.866 -5.150 -1.314 1.00 0.00 C ATOM 702 C GLU A 42 0.677 -4.751 0.140 1.00 0.00 C ATOM 703 O GLU A 42 1.364 -3.852 0.630 1.00 0.00 O ATOM 704 CB GLU A 42 1.436 -6.571 -1.427 1.00 0.00 C ATOM 705 CG GLU A 42 1.511 -7.128 -2.852 1.00 0.00 C ATOM 706 CD GLU A 42 2.816 -6.837 -3.581 1.00 0.00 C ATOM 707 OE1 GLU A 42 3.773 -7.613 -3.426 1.00 0.00 O ATOM 708 OE2 GLU A 42 2.896 -5.855 -4.358 1.00 0.00 O ATOM 0 H GLU A 42 2.699 -4.263 -1.717 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.103 -5.156 -1.813 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.437 -6.580 -0.997 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.824 -7.241 -0.823 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.365 -8.207 -2.814 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.686 -6.715 -3.433 1.00 0.00 H new ATOM 715 N ASN A 43 -0.231 -5.409 0.844 1.00 0.00 N ATOM 716 CA ASN A 43 -0.451 -5.110 2.268 1.00 0.00 C ATOM 717 C ASN A 43 0.768 -5.538 3.057 1.00 0.00 C ATOM 718 O ASN A 43 1.095 -4.962 4.094 1.00 0.00 O ATOM 719 CB ASN A 43 -1.702 -5.798 2.845 1.00 0.00 C ATOM 720 CG ASN A 43 -3.035 -5.252 2.350 1.00 0.00 C ATOM 721 OD1 ASN A 43 -3.117 -3.974 2.063 1.00 0.00 O flip ATOM 722 ND2 ASN A 43 -3.997 -5.997 2.238 1.00 0.00 N flip ATOM 0 H ASN A 43 -0.826 -6.147 0.467 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.615 -4.036 2.351 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.653 -6.861 2.608 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.674 -5.712 3.931 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.905 -6.986 2.468 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.892 -5.629 1.914 1.00 0.00 H new ATOM 729 N GLU A 44 1.463 -6.529 2.529 1.00 0.00 N ATOM 730 CA GLU A 44 2.698 -7.024 3.103 1.00 0.00 C ATOM 731 C GLU A 44 3.791 -5.944 3.068 1.00 0.00 C ATOM 732 O GLU A 44 4.723 -5.962 3.875 1.00 0.00 O ATOM 733 CB GLU A 44 3.149 -8.282 2.366 1.00 0.00 C ATOM 734 CG GLU A 44 2.202 -9.456 2.558 1.00 0.00 C ATOM 735 CD GLU A 44 2.592 -10.667 1.762 1.00 0.00 C ATOM 736 OE1 GLU A 44 3.551 -11.356 2.148 1.00 0.00 O ATOM 737 OE2 GLU A 44 1.922 -10.972 0.724 1.00 0.00 O ATOM 0 H GLU A 44 1.181 -7.018 1.679 1.00 0.00 H new ATOM 0 HA GLU A 44 2.519 -7.279 4.148 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.234 -8.062 1.302 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.143 -8.564 2.714 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.170 -9.719 3.615 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.194 -9.152 2.274 1.00 0.00 H new ATOM 744 N ASP A 45 3.651 -4.992 2.149 1.00 0.00 N ATOM 745 CA ASP A 45 4.600 -3.882 2.038 1.00 0.00 C ATOM 746 C ASP A 45 4.326 -2.827 3.067 1.00 0.00 C ATOM 747 O ASP A 45 5.202 -2.051 3.403 1.00 0.00 O ATOM 748 CB ASP A 45 4.547 -3.203 0.674 1.00 0.00 C ATOM 749 CG ASP A 45 5.128 -4.018 -0.422 1.00 0.00 C ATOM 750 OD1 ASP A 45 6.367 -4.081 -0.558 1.00 0.00 O ATOM 751 OD2 ASP A 45 4.368 -4.609 -1.169 1.00 0.00 O ATOM 0 H ASP A 45 2.891 -4.965 1.470 1.00 0.00 H new ATOM 0 HA ASP A 45 5.584 -4.327 2.188 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.509 -2.973 0.433 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.079 -2.253 0.730 1.00 0.00 H new ATOM 756 N ILE A 46 3.119 -2.790 3.558 1.00 0.00 N ATOM 757 CA ILE A 46 2.713 -1.757 4.481 1.00 0.00 C ATOM 758 C ILE A 46 3.405 -1.919 5.830 1.00 0.00 C ATOM 759 O ILE A 46 3.187 -2.895 6.554 1.00 0.00 O ATOM 760 CB ILE A 46 1.179 -1.701 4.649 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.513 -1.561 3.275 1.00 0.00 C ATOM 762 CG2 ILE A 46 0.788 -0.534 5.546 1.00 0.00 C ATOM 763 CD1 ILE A 46 -0.994 -1.662 3.307 1.00 0.00 C ATOM 0 H ILE A 46 2.390 -3.468 3.334 1.00 0.00 H new ATOM 0 HA ILE A 46 3.026 -0.805 4.052 1.00 0.00 H new ATOM 0 HB ILE A 46 0.839 -2.625 5.117 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.793 -0.600 2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 46 0.904 -2.334 2.613 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.296 -0.507 5.656 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.249 -0.658 6.526 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.131 0.399 5.099 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.388 -1.553 2.296 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.285 -2.633 3.707 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.398 -0.873 3.941 1.00 0.00 H new ATOM 775 N TYR A 47 4.213 -0.943 6.157 1.00 0.00 N ATOM 776 CA TYR A 47 5.000 -0.923 7.378 1.00 0.00 C ATOM 777 C TYR A 47 4.182 -0.409 8.539 1.00 0.00 C ATOM 778 O TYR A 47 4.620 -0.481 9.688 1.00 0.00 O ATOM 779 CB TYR A 47 6.222 -0.025 7.213 1.00 0.00 C ATOM 780 CG TYR A 47 7.476 -0.704 6.719 1.00 0.00 C ATOM 781 CD1 TYR A 47 8.269 -0.092 5.770 1.00 0.00 C ATOM 782 CD2 TYR A 47 7.886 -1.941 7.218 1.00 0.00 C ATOM 783 CE1 TYR A 47 9.428 -0.677 5.325 1.00 0.00 C ATOM 784 CE2 TYR A 47 9.050 -2.537 6.770 1.00 0.00 C ATOM 785 CZ TYR A 47 9.814 -1.894 5.822 1.00 0.00 C ATOM 786 OH TYR A 47 10.984 -2.459 5.375 1.00 0.00 O ATOM 0 H TYR A 47 4.350 -0.118 5.573 1.00 0.00 H new ATOM 0 HA TYR A 47 5.316 -1.947 7.579 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.969 0.777 6.520 1.00 0.00 H new ATOM 0 HB3 TYR A 47 6.439 0.441 8.174 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.972 0.866 5.370 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.286 -2.440 7.965 1.00 0.00 H new ATOM 0 HE1 TYR A 47 10.035 -0.179 4.584 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.357 -3.497 7.159 1.00 0.00 H new ATOM 0 HH TYR A 47 11.122 -3.321 5.821 1.00 0.00 H new