USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=10 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 Single : A 2 ASN :FLIP amide:sc= -0.189 F(o=-0.77,f=-0.19) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.167 K(o=0.17,f=-0.56) USER MOD Single : A 13 MET CE :methyl 160:sc= -1.1 (180deg=-2.5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -68:sc= 1.26 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0559 USER MOD Single : A 31 LYS NZ :NH3+ 157:sc= -0.0888 (180deg=-0.531) USER MOD Single : A 33 MET CE :methyl -131:sc= 0 (180deg=-0.6) USER MOD Single : A 34 LYS NZ :NH3+ -172:sc= -0.0107 (180deg=-0.131) USER MOD Single : A 37 GLN : amide:sc= -1.71 K(o=-1.7,f=-4.3!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -2.837 -6.110 -3.171 1.00 0.00 N ATOM 32 CA ASN A 2 -2.226 -4.942 -3.793 1.00 0.00 C ATOM 33 C ASN A 2 -3.085 -3.698 -3.637 1.00 0.00 C ATOM 34 O ASN A 2 -4.302 -3.727 -3.852 1.00 0.00 O ATOM 35 CB ASN A 2 -1.919 -5.163 -5.282 1.00 0.00 C ATOM 36 CG ASN A 2 -0.726 -6.065 -5.528 1.00 0.00 C ATOM 37 OD1 ASN A 2 0.463 -5.510 -5.473 1.00 0.00 O flip ATOM 38 ND2 ASN A 2 -0.879 -7.258 -5.780 1.00 0.00 N flip ATOM 0 HA ASN A 2 -1.284 -4.790 -3.265 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.796 -5.594 -5.765 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.737 -4.198 -5.754 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.818 -7.656 -5.815 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.067 -7.851 -5.955 1.00 0.00 H new ATOM 45 N ARG A 3 -2.442 -2.630 -3.271 1.00 0.00 N ATOM 46 CA ARG A 3 -3.055 -1.336 -3.087 1.00 0.00 C ATOM 47 C ARG A 3 -2.334 -0.355 -4.024 1.00 0.00 C ATOM 48 O ARG A 3 -1.175 -0.611 -4.412 1.00 0.00 O ATOM 49 CB ARG A 3 -2.861 -0.898 -1.631 1.00 0.00 C ATOM 50 CG ARG A 3 -3.826 0.169 -1.135 1.00 0.00 C ATOM 51 CD ARG A 3 -5.074 -0.455 -0.537 1.00 0.00 C ATOM 52 NE ARG A 3 -6.067 0.567 -0.125 1.00 0.00 N ATOM 53 CZ ARG A 3 -6.159 1.146 1.100 1.00 0.00 C ATOM 54 NH1 ARG A 3 -5.367 0.767 2.103 1.00 0.00 N ATOM 55 NH2 ARG A 3 -7.084 2.065 1.319 1.00 0.00 N ATOM 0 H ARG A 3 -1.439 -2.629 -3.084 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.122 -1.365 -3.309 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.955 -1.775 -0.990 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.843 -0.526 -1.514 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.333 0.790 -0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.104 0.824 -1.961 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.527 -1.127 -1.266 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.798 -1.060 0.326 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.744 0.863 -0.828 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.677 0.030 1.957 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.451 1.214 3.016 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.722 2.335 0.571 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.159 2.504 2.236 1.00 0.00 H new ATOM 69 N LEU A 4 -2.985 0.731 -4.391 1.00 0.00 N ATOM 70 CA LEU A 4 -2.392 1.713 -5.294 1.00 0.00 C ATOM 71 C LEU A 4 -2.137 3.005 -4.554 1.00 0.00 C ATOM 72 O LEU A 4 -3.023 3.515 -3.850 1.00 0.00 O ATOM 73 CB LEU A 4 -3.321 1.997 -6.485 1.00 0.00 C ATOM 74 CG LEU A 4 -3.681 0.810 -7.384 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.631 1.257 -8.483 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.431 0.185 -7.984 1.00 0.00 C ATOM 0 H LEU A 4 -3.929 0.961 -4.080 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.453 1.303 -5.666 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.247 2.422 -6.098 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.853 2.762 -7.105 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.177 0.054 -6.775 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.881 0.406 -9.117 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.542 1.657 -8.037 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.153 2.030 -9.085 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.713 -0.656 -8.618 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.903 0.929 -8.581 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.780 -0.167 -7.184 1.00 0.00 H new ATOM 88 N GLY A 5 -0.948 3.532 -4.688 1.00 0.00 N ATOM 89 CA GLY A 5 -0.638 4.768 -4.048 1.00 0.00 C ATOM 90 C GLY A 5 0.421 5.511 -4.763 1.00 0.00 C ATOM 91 O GLY A 5 1.212 4.926 -5.485 1.00 0.00 O ATOM 0 H GLY A 5 -0.188 3.123 -5.232 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.537 5.382 -3.991 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.318 4.576 -3.024 1.00 0.00 H new ATOM 95 N ILE A 6 0.433 6.781 -4.564 1.00 0.00 N ATOM 96 CA ILE A 6 1.366 7.668 -5.191 1.00 0.00 C ATOM 97 C ILE A 6 2.449 7.991 -4.209 1.00 0.00 C ATOM 98 O ILE A 6 2.157 8.298 -3.053 1.00 0.00 O ATOM 99 CB ILE A 6 0.650 8.973 -5.632 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.560 8.617 -6.499 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.607 9.882 -6.400 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.550 9.734 -6.655 1.00 0.00 C ATOM 0 H ILE A 6 -0.224 7.253 -3.942 1.00 0.00 H new ATOM 0 HA ILE A 6 1.791 7.191 -6.074 1.00 0.00 H new ATOM 0 HB ILE A 6 0.315 9.512 -4.746 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.210 8.315 -7.486 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.066 7.756 -6.063 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.084 10.790 -6.699 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.452 10.143 -5.762 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.969 9.363 -7.287 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.377 9.402 -7.283 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.931 10.022 -5.675 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.062 10.590 -7.121 1.00 0.00 H new ATOM 114 N ILE A 7 3.682 7.870 -4.634 1.00 0.00 N ATOM 115 CA ILE A 7 4.795 8.179 -3.776 1.00 0.00 C ATOM 116 C ILE A 7 4.795 9.652 -3.443 1.00 0.00 C ATOM 117 O ILE A 7 5.070 10.510 -4.297 1.00 0.00 O ATOM 118 CB ILE A 7 6.151 7.771 -4.386 1.00 0.00 C ATOM 119 CG1 ILE A 7 6.176 6.265 -4.665 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.299 8.164 -3.452 1.00 0.00 C ATOM 121 CD1 ILE A 7 6.158 5.413 -3.415 1.00 0.00 C ATOM 0 H ILE A 7 3.939 7.559 -5.571 1.00 0.00 H new ATOM 0 HA ILE A 7 4.670 7.593 -2.865 1.00 0.00 H new ATOM 0 HB ILE A 7 6.281 8.300 -5.330 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.317 6.005 -5.283 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.069 6.027 -5.243 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.249 7.869 -3.898 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.290 9.243 -3.299 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.177 7.660 -2.493 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.177 4.359 -3.693 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.031 5.644 -2.805 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.252 5.622 -2.846 1.00 0.00 H new ATOM 133 N TYR A 8 4.457 9.922 -2.227 1.00 0.00 N ATOM 134 CA TYR A 8 4.380 11.241 -1.713 1.00 0.00 C ATOM 135 C TYR A 8 5.755 11.658 -1.237 1.00 0.00 C ATOM 136 O TYR A 8 6.191 12.778 -1.470 1.00 0.00 O ATOM 137 CB TYR A 8 3.382 11.255 -0.554 1.00 0.00 C ATOM 138 CG TYR A 8 2.921 12.620 -0.130 1.00 0.00 C ATOM 139 CD1 TYR A 8 3.450 13.235 0.993 1.00 0.00 C ATOM 140 CD2 TYR A 8 1.944 13.289 -0.847 1.00 0.00 C ATOM 141 CE1 TYR A 8 3.020 14.480 1.388 1.00 0.00 C ATOM 142 CE2 TYR A 8 1.505 14.535 -0.463 1.00 0.00 C ATOM 143 CZ TYR A 8 2.048 15.131 0.660 1.00 0.00 C ATOM 144 OH TYR A 8 1.619 16.384 1.059 1.00 0.00 O ATOM 0 H TYR A 8 4.219 9.203 -1.543 1.00 0.00 H new ATOM 0 HA TYR A 8 4.045 11.939 -2.480 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.510 10.665 -0.838 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.837 10.759 0.303 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.212 12.729 1.567 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.518 12.824 -1.724 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.443 14.946 2.266 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.742 15.043 -1.034 1.00 0.00 H new ATOM 0 HH TYR A 8 0.932 16.707 0.440 1.00 0.00 H new ATOM 154 N GLU A 9 6.450 10.723 -0.609 1.00 0.00 N ATOM 155 CA GLU A 9 7.761 10.971 -0.047 1.00 0.00 C ATOM 156 C GLU A 9 8.447 9.637 0.208 1.00 0.00 C ATOM 157 O GLU A 9 7.785 8.598 0.263 1.00 0.00 O ATOM 158 CB GLU A 9 7.620 11.765 1.266 1.00 0.00 C ATOM 159 CG GLU A 9 8.907 12.388 1.780 1.00 0.00 C ATOM 160 CD GLU A 9 8.692 13.180 3.031 1.00 0.00 C ATOM 161 OE1 GLU A 9 8.727 14.429 2.980 1.00 0.00 O ATOM 162 OE2 GLU A 9 8.481 12.583 4.089 1.00 0.00 O ATOM 0 H GLU A 9 6.116 9.768 -0.476 1.00 0.00 H new ATOM 0 HA GLU A 9 8.362 11.557 -0.742 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.885 12.556 1.118 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.223 11.101 2.034 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.638 11.602 1.971 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.328 13.035 1.010 1.00 0.00 H new ATOM 169 N ILE A 10 9.749 9.664 0.348 1.00 0.00 N ATOM 170 CA ILE A 10 10.531 8.477 0.617 1.00 0.00 C ATOM 171 C ILE A 10 11.265 8.672 1.940 1.00 0.00 C ATOM 172 O ILE A 10 11.631 9.799 2.290 1.00 0.00 O ATOM 173 CB ILE A 10 11.567 8.219 -0.532 1.00 0.00 C ATOM 174 CG1 ILE A 10 10.854 7.948 -1.870 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.516 7.068 -0.195 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.119 6.627 -1.935 1.00 0.00 C ATOM 0 H ILE A 10 10.304 10.517 0.278 1.00 0.00 H new ATOM 0 HA ILE A 10 9.869 7.613 0.673 1.00 0.00 H new ATOM 0 HB ILE A 10 12.164 9.126 -0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.144 8.754 -2.058 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.591 7.979 -2.672 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.217 6.922 -1.017 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.067 7.305 0.715 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.941 6.155 -0.043 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.647 6.521 -2.912 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.824 5.810 -1.782 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.355 6.597 -1.158 1.00 0.00 H new ATOM 188 N GLN A 11 11.405 7.617 2.697 1.00 0.00 N ATOM 189 CA GLN A 11 12.160 7.630 3.927 1.00 0.00 C ATOM 190 C GLN A 11 13.148 6.490 3.885 1.00 0.00 C ATOM 191 O GLN A 11 12.941 5.461 4.529 1.00 0.00 O ATOM 192 CB GLN A 11 11.250 7.476 5.163 1.00 0.00 C ATOM 193 CG GLN A 11 10.796 8.783 5.780 1.00 0.00 C ATOM 194 CD GLN A 11 9.453 9.247 5.269 1.00 0.00 C ATOM 195 OE1 GLN A 11 8.410 8.962 5.854 1.00 0.00 O ATOM 196 NE2 GLN A 11 9.455 9.946 4.186 1.00 0.00 N ATOM 0 H GLN A 11 10.993 6.710 2.476 1.00 0.00 H new ATOM 0 HA GLN A 11 12.669 8.590 4.015 1.00 0.00 H new ATOM 0 HB2 GLN A 11 10.370 6.898 4.880 1.00 0.00 H new ATOM 0 HB3 GLN A 11 11.781 6.898 5.919 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.746 8.668 6.863 1.00 0.00 H new ATOM 0 HG3 GLN A 11 11.541 9.552 5.575 1.00 0.00 H new ATOM 0 HE21 GLN A 11 10.337 10.167 3.723 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.575 10.279 3.792 1.00 0.00 H new ATOM 205 N GLY A 12 14.196 6.657 3.098 1.00 0.00 N ATOM 206 CA GLY A 12 15.200 5.624 2.955 1.00 0.00 C ATOM 207 C GLY A 12 14.634 4.363 2.344 1.00 0.00 C ATOM 208 O GLY A 12 14.397 4.290 1.136 1.00 0.00 O ATOM 0 H GLY A 12 14.372 7.499 2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.014 5.994 2.332 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.625 5.394 3.932 1.00 0.00 H new ATOM 212 N MET A 13 14.371 3.389 3.185 1.00 0.00 N ATOM 213 CA MET A 13 13.831 2.122 2.743 1.00 0.00 C ATOM 214 C MET A 13 12.330 2.064 2.949 1.00 0.00 C ATOM 215 O MET A 13 11.694 1.034 2.720 1.00 0.00 O ATOM 216 CB MET A 13 14.517 0.953 3.445 1.00 0.00 C ATOM 217 CG MET A 13 15.842 0.528 2.824 1.00 0.00 C ATOM 218 SD MET A 13 15.658 -0.697 1.491 1.00 0.00 S ATOM 219 CE MET A 13 15.028 0.292 0.123 1.00 0.00 C ATOM 0 H MET A 13 14.524 3.451 4.191 1.00 0.00 H new ATOM 0 HA MET A 13 14.029 2.037 1.675 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.689 1.223 4.487 1.00 0.00 H new ATOM 0 HB3 MET A 13 13.840 0.099 3.445 1.00 0.00 H new ATOM 0 HG2 MET A 13 16.349 1.409 2.430 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.483 0.113 3.602 1.00 0.00 H new ATOM 0 HE1 MET A 13 15.207 -0.231 -0.817 1.00 0.00 H new ATOM 0 HE2 MET A 13 13.957 0.451 0.252 1.00 0.00 H new ATOM 0 HE3 MET A 13 15.538 1.255 0.105 1.00 0.00 H new ATOM 229 N LYS A 14 11.766 3.159 3.382 1.00 0.00 N ATOM 230 CA LYS A 14 10.338 3.272 3.572 1.00 0.00 C ATOM 231 C LYS A 14 9.802 4.280 2.574 1.00 0.00 C ATOM 232 O LYS A 14 10.546 5.138 2.098 1.00 0.00 O ATOM 233 CB LYS A 14 10.015 3.736 5.001 1.00 0.00 C ATOM 234 CG LYS A 14 10.749 2.966 6.086 1.00 0.00 C ATOM 235 CD LYS A 14 10.350 3.429 7.475 1.00 0.00 C ATOM 236 CE LYS A 14 11.147 2.683 8.527 1.00 0.00 C ATOM 237 NZ LYS A 14 10.699 2.968 9.910 1.00 0.00 N ATOM 0 H LYS A 14 12.285 4.006 3.616 1.00 0.00 H new ATOM 0 HA LYS A 14 9.873 2.298 3.418 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.261 4.794 5.092 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.942 3.643 5.168 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.537 1.902 5.983 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.824 3.091 5.956 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.521 4.501 7.572 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.284 3.261 7.630 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.069 1.612 8.340 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.200 2.948 8.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.282 2.429 10.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.798 3.985 10.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.702 2.690 10.016 1.00 0.00 H new ATOM 251 N ALA A 15 8.561 4.181 2.246 1.00 0.00 N ATOM 252 CA ALA A 15 7.941 5.093 1.321 1.00 0.00 C ATOM 253 C ALA A 15 6.586 5.517 1.833 1.00 0.00 C ATOM 254 O ALA A 15 5.878 4.724 2.453 1.00 0.00 O ATOM 255 CB ALA A 15 7.804 4.448 -0.051 1.00 0.00 C ATOM 0 H ALA A 15 7.934 3.463 2.609 1.00 0.00 H new ATOM 0 HA ALA A 15 8.574 5.976 1.229 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.333 5.151 -0.738 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.791 4.179 -0.427 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.189 3.551 0.028 1.00 0.00 H new ATOM 261 N VAL A 16 6.245 6.753 1.590 1.00 0.00 N ATOM 262 CA VAL A 16 4.949 7.286 1.950 1.00 0.00 C ATOM 263 C VAL A 16 4.104 7.278 0.709 1.00 0.00 C ATOM 264 O VAL A 16 4.400 7.998 -0.259 1.00 0.00 O ATOM 265 CB VAL A 16 5.019 8.754 2.487 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.620 9.308 2.757 1.00 0.00 C ATOM 267 CG2 VAL A 16 5.843 8.835 3.749 1.00 0.00 C ATOM 0 H VAL A 16 6.859 7.428 1.134 1.00 0.00 H new ATOM 0 HA VAL A 16 4.537 6.670 2.749 1.00 0.00 H new ATOM 0 HB VAL A 16 5.497 9.357 1.714 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.699 10.329 3.129 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.042 9.302 1.833 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.121 8.688 3.502 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.873 9.867 4.098 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.395 8.205 4.517 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.857 8.491 3.544 1.00 0.00 H new ATOM 277 N VAL A 17 3.102 6.466 0.705 1.00 0.00 N ATOM 278 CA VAL A 17 2.229 6.377 -0.425 1.00 0.00 C ATOM 279 C VAL A 17 0.886 6.977 -0.125 1.00 0.00 C ATOM 280 O VAL A 17 0.221 6.603 0.844 1.00 0.00 O ATOM 281 CB VAL A 17 2.045 4.931 -0.953 1.00 0.00 C ATOM 282 CG1 VAL A 17 3.192 4.551 -1.855 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.920 3.932 0.185 1.00 0.00 C ATOM 0 H VAL A 17 2.862 5.846 1.479 1.00 0.00 H new ATOM 0 HA VAL A 17 2.719 6.949 -1.213 1.00 0.00 H new ATOM 0 HB VAL A 17 1.117 4.904 -1.525 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.048 3.533 -2.217 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.231 5.236 -2.702 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.127 4.609 -1.298 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.792 2.929 -0.223 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.822 3.963 0.797 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.056 4.186 0.799 1.00 0.00 H new ATOM 293 N LEU A 18 0.511 7.916 -0.930 1.00 0.00 N ATOM 294 CA LEU A 18 -0.776 8.509 -0.859 1.00 0.00 C ATOM 295 C LEU A 18 -1.655 7.684 -1.760 1.00 0.00 C ATOM 296 O LEU A 18 -1.544 7.757 -2.984 1.00 0.00 O ATOM 297 CB LEU A 18 -0.723 9.966 -1.332 1.00 0.00 C ATOM 298 CG LEU A 18 -2.072 10.680 -1.487 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.799 10.786 -0.157 1.00 0.00 C ATOM 300 CD2 LEU A 18 -1.873 12.052 -2.098 1.00 0.00 C ATOM 0 H LEU A 18 1.104 8.297 -1.667 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.157 8.526 0.162 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.115 10.533 -0.627 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.208 9.995 -2.292 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.693 10.085 -2.156 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.751 11.297 -0.302 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.980 9.787 0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.188 11.350 0.548 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.838 12.547 -2.202 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.227 12.648 -1.453 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.410 11.950 -3.079 1.00 0.00 H new ATOM 312 N THR A 19 -2.449 6.851 -1.164 1.00 0.00 N ATOM 313 CA THR A 19 -3.280 5.938 -1.896 1.00 0.00 C ATOM 314 C THR A 19 -4.318 6.673 -2.725 1.00 0.00 C ATOM 315 O THR A 19 -4.631 7.851 -2.460 1.00 0.00 O ATOM 316 CB THR A 19 -3.979 4.950 -0.949 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.578 5.669 0.125 1.00 0.00 O ATOM 318 CG2 THR A 19 -2.986 3.942 -0.391 1.00 0.00 C ATOM 0 H THR A 19 -2.542 6.782 -0.151 1.00 0.00 H new ATOM 0 HA THR A 19 -2.629 5.383 -2.571 1.00 0.00 H new ATOM 0 HB THR A 19 -4.743 4.411 -1.510 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.877 6.059 0.688 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.503 3.253 0.277 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.535 3.383 -1.211 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.207 4.467 0.162 1.00 0.00 H new ATOM 326 N SER A 20 -4.880 5.978 -3.687 1.00 0.00 N ATOM 327 CA SER A 20 -5.913 6.515 -4.552 1.00 0.00 C ATOM 328 C SER A 20 -7.200 6.801 -3.753 1.00 0.00 C ATOM 329 O SER A 20 -8.133 7.439 -4.234 1.00 0.00 O ATOM 330 CB SER A 20 -6.168 5.489 -5.645 1.00 0.00 C ATOM 331 OG SER A 20 -6.182 4.169 -5.085 1.00 0.00 O ATOM 0 H SER A 20 -4.632 5.011 -3.896 1.00 0.00 H new ATOM 0 HA SER A 20 -5.593 7.461 -4.988 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.120 5.696 -6.134 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.395 5.560 -6.410 1.00 0.00 H new ATOM 0 HG SER A 20 -6.348 3.514 -5.795 1.00 0.00 H new ATOM 337 N GLU A 21 -7.212 6.324 -2.526 1.00 0.00 N ATOM 338 CA GLU A 21 -8.325 6.461 -1.640 1.00 0.00 C ATOM 339 C GLU A 21 -8.088 7.598 -0.632 1.00 0.00 C ATOM 340 O GLU A 21 -8.930 7.857 0.228 1.00 0.00 O ATOM 341 CB GLU A 21 -8.561 5.131 -0.949 1.00 0.00 C ATOM 342 CG GLU A 21 -8.770 3.986 -1.935 1.00 0.00 C ATOM 343 CD GLU A 21 -8.701 2.647 -1.282 1.00 0.00 C ATOM 344 OE1 GLU A 21 -9.367 2.439 -0.247 1.00 0.00 O ATOM 345 OE2 GLU A 21 -7.956 1.770 -1.763 1.00 0.00 O ATOM 0 H GLU A 21 -6.425 5.820 -2.117 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.218 6.729 -2.204 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.709 4.903 -0.308 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.434 5.212 -0.302 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.740 4.101 -2.419 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.014 4.043 -2.718 1.00 0.00 H new ATOM 352 N GLY A 22 -6.936 8.258 -0.740 1.00 0.00 N ATOM 353 CA GLY A 22 -6.649 9.429 0.084 1.00 0.00 C ATOM 354 C GLY A 22 -5.995 9.129 1.422 1.00 0.00 C ATOM 355 O GLY A 22 -5.998 9.977 2.320 1.00 0.00 O ATOM 0 H GLY A 22 -6.190 8.003 -1.387 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.999 10.100 -0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.581 9.965 0.264 1.00 0.00 H new ATOM 359 N GLU A 23 -5.426 7.959 1.563 1.00 0.00 N ATOM 360 CA GLU A 23 -4.759 7.595 2.807 1.00 0.00 C ATOM 361 C GLU A 23 -3.246 7.595 2.616 1.00 0.00 C ATOM 362 O GLU A 23 -2.763 7.152 1.568 1.00 0.00 O ATOM 363 CB GLU A 23 -5.185 6.202 3.264 1.00 0.00 C ATOM 364 CG GLU A 23 -6.669 6.006 3.458 1.00 0.00 C ATOM 365 CD GLU A 23 -6.969 4.679 4.100 1.00 0.00 C ATOM 366 OE1 GLU A 23 -7.014 4.602 5.336 1.00 0.00 O ATOM 367 OE2 GLU A 23 -7.168 3.681 3.391 1.00 0.00 O ATOM 0 H GLU A 23 -5.406 7.239 0.841 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.042 8.330 3.560 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.833 5.475 2.532 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.681 5.977 4.204 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.065 6.810 4.078 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.175 6.068 2.494 1.00 0.00 H new ATOM 374 N PHE A 24 -2.508 8.065 3.604 1.00 0.00 N ATOM 375 CA PHE A 24 -1.046 8.041 3.543 1.00 0.00 C ATOM 376 C PHE A 24 -0.552 6.810 4.273 1.00 0.00 C ATOM 377 O PHE A 24 -0.719 6.690 5.487 1.00 0.00 O ATOM 378 CB PHE A 24 -0.397 9.290 4.179 1.00 0.00 C ATOM 379 CG PHE A 24 -0.726 10.601 3.523 1.00 0.00 C ATOM 380 CD1 PHE A 24 -1.902 11.268 3.820 1.00 0.00 C ATOM 381 CD2 PHE A 24 0.153 11.177 2.623 1.00 0.00 C ATOM 382 CE1 PHE A 24 -2.199 12.483 3.233 1.00 0.00 C ATOM 383 CE2 PHE A 24 -0.137 12.389 2.031 1.00 0.00 C ATOM 384 CZ PHE A 24 -1.315 13.044 2.337 1.00 0.00 C ATOM 0 H PHE A 24 -2.889 8.469 4.460 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.762 8.028 2.491 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.700 9.342 5.225 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.685 9.160 4.167 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.598 10.832 4.521 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.077 10.672 2.381 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.121 12.991 3.475 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.557 12.826 1.328 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.542 13.993 1.875 1.00 0.00 H new ATOM 394 N LEU A 25 0.022 5.907 3.552 1.00 0.00 N ATOM 395 CA LEU A 25 0.513 4.673 4.127 1.00 0.00 C ATOM 396 C LEU A 25 2.024 4.656 4.085 1.00 0.00 C ATOM 397 O LEU A 25 2.630 5.255 3.189 1.00 0.00 O ATOM 398 CB LEU A 25 -0.047 3.456 3.361 1.00 0.00 C ATOM 399 CG LEU A 25 -1.396 2.884 3.830 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.514 3.894 3.680 1.00 0.00 C ATOM 401 CD2 LEU A 25 -1.730 1.638 3.047 1.00 0.00 C ATOM 0 H LEU A 25 0.170 5.991 2.546 1.00 0.00 H new ATOM 0 HA LEU A 25 0.179 4.614 5.163 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.146 3.735 2.312 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.693 2.657 3.410 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.301 2.640 4.888 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.451 3.453 4.021 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.289 4.777 4.278 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.608 4.180 2.632 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.687 1.241 3.386 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.794 1.881 1.986 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.951 0.891 3.202 1.00 0.00 H new ATOM 413 N ILE A 26 2.626 4.005 5.053 1.00 0.00 N ATOM 414 CA ILE A 26 4.061 3.858 5.103 1.00 0.00 C ATOM 415 C ILE A 26 4.380 2.448 4.676 1.00 0.00 C ATOM 416 O ILE A 26 3.976 1.490 5.334 1.00 0.00 O ATOM 417 CB ILE A 26 4.635 4.096 6.534 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.103 5.416 7.137 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.174 4.085 6.517 1.00 0.00 C ATOM 420 CD1 ILE A 26 4.469 6.661 6.352 1.00 0.00 C ATOM 0 H ILE A 26 2.134 3.562 5.829 1.00 0.00 H new ATOM 0 HA ILE A 26 4.514 4.602 4.448 1.00 0.00 H new ATOM 0 HB ILE A 26 4.296 3.277 7.169 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.017 5.355 7.211 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.486 5.517 8.152 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.550 4.253 7.526 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.527 3.120 6.154 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.536 4.875 5.859 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.054 7.539 6.848 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.554 6.752 6.300 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.062 6.588 5.343 1.00 0.00 H new ATOM 432 N ILE A 27 5.050 2.307 3.580 1.00 0.00 N ATOM 433 CA ILE A 27 5.340 1.000 3.038 1.00 0.00 C ATOM 434 C ILE A 27 6.825 0.807 2.841 1.00 0.00 C ATOM 435 O ILE A 27 7.611 1.741 3.008 1.00 0.00 O ATOM 436 CB ILE A 27 4.630 0.772 1.672 1.00 0.00 C ATOM 437 CG1 ILE A 27 5.114 1.796 0.632 1.00 0.00 C ATOM 438 CG2 ILE A 27 3.124 0.848 1.837 1.00 0.00 C ATOM 439 CD1 ILE A 27 4.818 1.415 -0.796 1.00 0.00 C ATOM 0 H ILE A 27 5.415 3.084 3.029 1.00 0.00 H new ATOM 0 HA ILE A 27 4.966 0.277 3.763 1.00 0.00 H new ATOM 0 HB ILE A 27 4.886 -0.225 1.314 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.649 2.759 0.843 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.190 1.930 0.745 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.644 0.686 0.872 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.796 0.081 2.539 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.849 1.831 2.219 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.192 2.190 -1.464 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.306 0.469 -1.029 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.741 1.310 -0.929 1.00 0.00 H new ATOM 451 N ARG A 28 7.194 -0.410 2.544 1.00 0.00 N ATOM 452 CA ARG A 28 8.547 -0.759 2.168 1.00 0.00 C ATOM 453 C ARG A 28 8.816 -0.168 0.806 1.00 0.00 C ATOM 454 O ARG A 28 8.010 -0.335 -0.119 1.00 0.00 O ATOM 455 CB ARG A 28 8.712 -2.284 2.067 1.00 0.00 C ATOM 456 CG ARG A 28 8.308 -3.056 3.304 1.00 0.00 C ATOM 457 CD ARG A 28 8.335 -4.551 3.062 1.00 0.00 C ATOM 458 NE ARG A 28 7.784 -5.290 4.208 1.00 0.00 N ATOM 459 CZ ARG A 28 8.044 -6.569 4.503 1.00 0.00 C ATOM 460 NH1 ARG A 28 8.735 -7.328 3.659 1.00 0.00 N ATOM 461 NH2 ARG A 28 7.563 -7.089 5.621 1.00 0.00 N ATOM 0 H ARG A 28 6.555 -1.205 2.555 1.00 0.00 H new ATOM 0 HA ARG A 28 9.237 -0.377 2.921 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.121 -2.643 1.224 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.755 -2.507 1.843 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.981 -2.807 4.125 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.306 -2.755 3.611 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.761 -4.786 2.166 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.360 -4.873 2.878 1.00 0.00 H new ATOM 0 HE ARG A 28 7.151 -4.786 4.829 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.071 -6.936 2.779 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.929 -8.302 3.891 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.000 -6.516 6.249 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.756 -8.063 5.855 1.00 0.00 H new ATOM 475 N ARG A 29 9.890 0.537 0.675 1.00 0.00 N ATOM 476 CA ARG A 29 10.221 1.101 -0.586 1.00 0.00 C ATOM 477 C ARG A 29 10.929 0.069 -1.438 1.00 0.00 C ATOM 478 O ARG A 29 11.972 -0.452 -1.053 1.00 0.00 O ATOM 479 CB ARG A 29 11.096 2.343 -0.446 1.00 0.00 C ATOM 480 CG ARG A 29 11.286 3.052 -1.766 1.00 0.00 C ATOM 481 CD ARG A 29 12.659 3.659 -1.914 1.00 0.00 C ATOM 482 NE ARG A 29 12.798 4.296 -3.233 1.00 0.00 N ATOM 483 CZ ARG A 29 13.551 5.372 -3.507 1.00 0.00 C ATOM 484 NH1 ARG A 29 14.428 5.831 -2.613 1.00 0.00 N ATOM 485 NH2 ARG A 29 13.459 5.959 -4.704 1.00 0.00 N ATOM 0 H ARG A 29 10.551 0.735 1.426 1.00 0.00 H new ATOM 0 HA ARG A 29 9.291 1.406 -1.066 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.643 3.027 0.271 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.068 2.058 -0.044 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.117 2.346 -2.579 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.535 3.836 -1.863 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.825 4.396 -1.128 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.420 2.888 -1.793 1.00 0.00 H new ATOM 0 HE ARG A 29 12.276 3.884 -4.006 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.530 5.363 -1.712 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.996 6.650 -2.830 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.818 5.589 -5.406 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.030 6.777 -4.916 1.00 0.00 H new ATOM 499 N ARG A 30 10.352 -0.230 -2.568 1.00 0.00 N ATOM 500 CA ARG A 30 10.954 -1.131 -3.511 1.00 0.00 C ATOM 501 C ARG A 30 11.794 -0.282 -4.466 1.00 0.00 C ATOM 502 O ARG A 30 11.718 0.960 -4.426 1.00 0.00 O ATOM 503 CB ARG A 30 9.876 -1.914 -4.298 1.00 0.00 C ATOM 504 CG ARG A 30 8.890 -2.716 -3.434 1.00 0.00 C ATOM 505 CD ARG A 30 7.810 -3.364 -4.301 1.00 0.00 C ATOM 506 NE ARG A 30 6.753 -4.054 -3.520 1.00 0.00 N ATOM 507 CZ ARG A 30 5.696 -4.694 -4.075 1.00 0.00 C ATOM 508 NH1 ARG A 30 5.517 -4.660 -5.400 1.00 0.00 N ATOM 509 NH2 ARG A 30 4.830 -5.356 -3.309 1.00 0.00 N ATOM 0 H ARG A 30 9.450 0.144 -2.862 1.00 0.00 H new ATOM 0 HA ARG A 30 11.570 -1.866 -2.993 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.310 -1.209 -4.908 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.375 -2.599 -4.983 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.428 -3.485 -2.880 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.426 -2.059 -2.698 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.348 -2.598 -4.923 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.279 -4.082 -4.974 1.00 0.00 H new ATOM 0 HE ARG A 30 6.827 -4.046 -2.503 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.176 -4.153 -5.991 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.722 -5.141 -5.820 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.961 -5.383 -2.298 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.036 -5.836 -3.734 1.00 0.00 H new ATOM 523 N LYS A 31 12.539 -0.921 -5.343 1.00 0.00 N ATOM 524 CA LYS A 31 13.435 -0.219 -6.279 1.00 0.00 C ATOM 525 C LYS A 31 12.655 0.479 -7.396 1.00 0.00 C ATOM 526 O LYS A 31 13.223 1.236 -8.189 1.00 0.00 O ATOM 527 CB LYS A 31 14.432 -1.197 -6.891 1.00 0.00 C ATOM 528 CG LYS A 31 15.268 -1.944 -5.869 1.00 0.00 C ATOM 529 CD LYS A 31 16.056 -3.057 -6.526 1.00 0.00 C ATOM 530 CE LYS A 31 16.613 -4.027 -5.494 1.00 0.00 C ATOM 531 NZ LYS A 31 15.539 -4.722 -4.740 1.00 0.00 N ATOM 0 H LYS A 31 12.551 -1.936 -5.439 1.00 0.00 H new ATOM 0 HA LYS A 31 13.968 0.542 -5.709 1.00 0.00 H new ATOM 0 HB2 LYS A 31 13.889 -1.920 -7.500 1.00 0.00 H new ATOM 0 HB3 LYS A 31 15.097 -0.651 -7.561 1.00 0.00 H new ATOM 0 HG2 LYS A 31 15.950 -1.252 -5.376 1.00 0.00 H new ATOM 0 HG3 LYS A 31 14.620 -2.358 -5.096 1.00 0.00 H new ATOM 0 HD2 LYS A 31 15.415 -3.595 -7.225 1.00 0.00 H new ATOM 0 HD3 LYS A 31 16.874 -2.632 -7.107 1.00 0.00 H new ATOM 0 HE2 LYS A 31 17.240 -4.765 -5.993 1.00 0.00 H new ATOM 0 HE3 LYS A 31 17.252 -3.485 -4.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 15.908 -5.613 -4.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 15.212 -4.114 -3.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.743 -4.926 -5.378 1.00 0.00 H new ATOM 545 N ASP A 32 11.373 0.207 -7.451 1.00 0.00 N ATOM 546 CA ASP A 32 10.473 0.768 -8.463 1.00 0.00 C ATOM 547 C ASP A 32 10.091 2.192 -8.097 1.00 0.00 C ATOM 548 O ASP A 32 10.138 3.097 -8.927 1.00 0.00 O ATOM 549 CB ASP A 32 9.198 -0.083 -8.521 1.00 0.00 C ATOM 550 CG ASP A 32 8.251 0.304 -9.641 1.00 0.00 C ATOM 551 OD1 ASP A 32 7.386 1.187 -9.443 1.00 0.00 O ATOM 552 OD2 ASP A 32 8.335 -0.300 -10.734 1.00 0.00 O ATOM 0 H ASP A 32 10.908 -0.417 -6.791 1.00 0.00 H new ATOM 0 HA ASP A 32 10.979 0.768 -9.428 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.477 -1.130 -8.640 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.673 0.001 -7.569 1.00 0.00 H new ATOM 557 N MET A 33 9.788 2.364 -6.823 1.00 0.00 N ATOM 558 CA MET A 33 9.271 3.593 -6.231 1.00 0.00 C ATOM 559 C MET A 33 10.074 4.848 -6.571 1.00 0.00 C ATOM 560 O MET A 33 11.235 5.001 -6.151 1.00 0.00 O ATOM 561 CB MET A 33 9.183 3.443 -4.707 1.00 0.00 C ATOM 562 CG MET A 33 7.997 2.626 -4.205 1.00 0.00 C ATOM 563 SD MET A 33 8.083 0.885 -4.637 1.00 0.00 S ATOM 564 CE MET A 33 6.522 0.299 -3.973 1.00 0.00 C ATOM 0 H MET A 33 9.900 1.617 -6.137 1.00 0.00 H new ATOM 0 HA MET A 33 8.283 3.736 -6.670 1.00 0.00 H new ATOM 0 HB2 MET A 33 10.102 2.978 -4.350 1.00 0.00 H new ATOM 0 HB3 MET A 33 9.134 4.437 -4.262 1.00 0.00 H new ATOM 0 HG2 MET A 33 7.936 2.719 -3.121 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.078 3.047 -4.613 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.694 -0.594 -3.373 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.078 1.075 -3.350 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.845 0.060 -4.793 1.00 0.00 H new ATOM 574 N LYS A 34 9.447 5.723 -7.329 1.00 0.00 N ATOM 575 CA LYS A 34 9.964 7.012 -7.673 1.00 0.00 C ATOM 576 C LYS A 34 8.982 8.033 -7.133 1.00 0.00 C ATOM 577 O LYS A 34 7.768 7.806 -7.211 1.00 0.00 O ATOM 578 CB LYS A 34 10.038 7.146 -9.191 1.00 0.00 C ATOM 579 CG LYS A 34 10.964 6.156 -9.862 1.00 0.00 C ATOM 580 CD LYS A 34 10.958 6.298 -11.369 1.00 0.00 C ATOM 581 CE LYS A 34 11.782 5.197 -12.036 1.00 0.00 C ATOM 582 NZ LYS A 34 13.195 5.199 -11.586 1.00 0.00 N ATOM 0 H LYS A 34 8.529 5.540 -7.733 1.00 0.00 H new ATOM 0 HA LYS A 34 10.962 7.157 -7.259 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.036 7.025 -9.603 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.365 8.156 -9.439 1.00 0.00 H new ATOM 0 HG2 LYS A 34 11.978 6.300 -9.489 1.00 0.00 H new ATOM 0 HG3 LYS A 34 10.666 5.143 -9.593 1.00 0.00 H new ATOM 0 HD2 LYS A 34 9.932 6.260 -11.736 1.00 0.00 H new ATOM 0 HD3 LYS A 34 11.359 7.273 -11.646 1.00 0.00 H new ATOM 0 HE2 LYS A 34 11.335 4.228 -11.816 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.748 5.326 -13.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 13.743 4.528 -12.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 13.592 6.154 -11.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 13.241 4.916 -10.586 1.00 0.00 H new ATOM 596 N VAL A 35 9.474 9.129 -6.605 1.00 0.00 N ATOM 597 CA VAL A 35 8.613 10.147 -6.007 1.00 0.00 C ATOM 598 C VAL A 35 7.702 10.786 -7.057 1.00 0.00 C ATOM 599 O VAL A 35 8.178 11.324 -8.065 1.00 0.00 O ATOM 600 CB VAL A 35 9.422 11.259 -5.272 1.00 0.00 C ATOM 601 CG1 VAL A 35 8.490 12.162 -4.465 1.00 0.00 C ATOM 602 CG2 VAL A 35 10.478 10.653 -4.362 1.00 0.00 C ATOM 0 H VAL A 35 10.470 9.348 -6.573 1.00 0.00 H new ATOM 0 HA VAL A 35 8.004 9.631 -5.265 1.00 0.00 H new ATOM 0 HB VAL A 35 9.924 11.861 -6.030 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.075 12.931 -3.960 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.771 12.634 -5.135 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.958 11.566 -3.724 1.00 0.00 H new ATOM 0 HG21 VAL A 35 11.028 11.450 -3.862 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.996 10.021 -3.616 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.168 10.053 -4.955 1.00 0.00 H new ATOM 612 N GLY A 36 6.408 10.700 -6.830 1.00 0.00 N ATOM 613 CA GLY A 36 5.458 11.297 -7.729 1.00 0.00 C ATOM 614 C GLY A 36 4.658 10.295 -8.521 1.00 0.00 C ATOM 615 O GLY A 36 3.564 10.608 -8.980 1.00 0.00 O ATOM 0 H GLY A 36 5.995 10.221 -6.029 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.774 11.923 -7.156 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.988 11.953 -8.420 1.00 0.00 H new ATOM 619 N GLN A 37 5.174 9.098 -8.682 1.00 0.00 N ATOM 620 CA GLN A 37 4.474 8.115 -9.481 1.00 0.00 C ATOM 621 C GLN A 37 3.580 7.235 -8.620 1.00 0.00 C ATOM 622 O GLN A 37 3.813 7.083 -7.402 1.00 0.00 O ATOM 623 CB GLN A 37 5.448 7.278 -10.346 1.00 0.00 C ATOM 624 CG GLN A 37 6.109 6.085 -9.653 1.00 0.00 C ATOM 625 CD GLN A 37 7.126 5.392 -10.547 1.00 0.00 C ATOM 626 OE1 GLN A 37 7.740 6.028 -11.407 1.00 0.00 O ATOM 627 NE2 GLN A 37 7.313 4.103 -10.363 1.00 0.00 N ATOM 0 H GLN A 37 6.057 8.784 -8.280 1.00 0.00 H new ATOM 0 HA GLN A 37 3.827 8.657 -10.170 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.905 6.911 -11.217 1.00 0.00 H new ATOM 0 HB3 GLN A 37 6.233 7.938 -10.715 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.601 6.424 -8.741 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.342 5.370 -9.355 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.787 3.609 -9.642 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.984 3.597 -10.941 1.00 0.00 H new ATOM 636 N GLN A 38 2.546 6.700 -9.234 1.00 0.00 N ATOM 637 CA GLN A 38 1.658 5.774 -8.585 1.00 0.00 C ATOM 638 C GLN A 38 2.251 4.392 -8.705 1.00 0.00 C ATOM 639 O GLN A 38 2.637 3.967 -9.798 1.00 0.00 O ATOM 640 CB GLN A 38 0.262 5.801 -9.219 1.00 0.00 C ATOM 641 CG GLN A 38 -0.780 5.014 -8.432 1.00 0.00 C ATOM 642 CD GLN A 38 -2.036 4.731 -9.225 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.137 3.709 -9.895 1.00 0.00 O ATOM 644 NE2 GLN A 38 -2.989 5.624 -9.160 1.00 0.00 N ATOM 0 H GLN A 38 2.301 6.900 -10.204 1.00 0.00 H new ATOM 0 HA GLN A 38 1.547 6.056 -7.538 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.068 6.836 -9.308 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.323 5.398 -10.230 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.343 4.070 -8.106 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.043 5.571 -7.533 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.865 6.461 -8.591 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.856 5.483 -9.679 1.00 0.00 H new ATOM 653 N VAL A 39 2.349 3.717 -7.613 1.00 0.00 N ATOM 654 CA VAL A 39 2.929 2.413 -7.578 1.00 0.00 C ATOM 655 C VAL A 39 1.916 1.423 -7.066 1.00 0.00 C ATOM 656 O VAL A 39 0.942 1.804 -6.381 1.00 0.00 O ATOM 657 CB VAL A 39 4.204 2.360 -6.680 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.333 3.182 -7.282 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.898 2.835 -5.263 1.00 0.00 C ATOM 0 H VAL A 39 2.026 4.056 -6.707 1.00 0.00 H new ATOM 0 HA VAL A 39 3.228 2.159 -8.595 1.00 0.00 H new ATOM 0 HB VAL A 39 4.527 1.320 -6.630 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.208 3.127 -6.635 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.584 2.789 -8.267 1.00 0.00 H new ATOM 0 HG13 VAL A 39 5.017 4.221 -7.376 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.804 2.787 -4.660 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.536 3.863 -5.294 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.134 2.195 -4.822 1.00 0.00 H new ATOM 669 N SER A 40 2.112 0.186 -7.403 1.00 0.00 N ATOM 670 CA SER A 40 1.283 -0.853 -6.910 1.00 0.00 C ATOM 671 C SER A 40 2.082 -1.570 -5.852 1.00 0.00 C ATOM 672 O SER A 40 3.152 -2.127 -6.128 1.00 0.00 O ATOM 673 CB SER A 40 0.862 -1.810 -8.045 1.00 0.00 C ATOM 674 OG SER A 40 -0.281 -2.590 -7.681 1.00 0.00 O ATOM 0 H SER A 40 2.855 -0.125 -8.029 1.00 0.00 H new ATOM 0 HA SER A 40 0.359 -0.455 -6.491 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.639 -1.234 -8.943 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.692 -2.473 -8.289 1.00 0.00 H new ATOM 0 HG SER A 40 -0.522 -3.184 -8.423 1.00 0.00 H new ATOM 680 N PHE A 41 1.612 -1.515 -4.652 1.00 0.00 N ATOM 681 CA PHE A 41 2.297 -2.128 -3.557 1.00 0.00 C ATOM 682 C PHE A 41 1.395 -3.132 -2.927 1.00 0.00 C ATOM 683 O PHE A 41 0.254 -3.278 -3.345 1.00 0.00 O ATOM 684 CB PHE A 41 2.771 -1.085 -2.530 1.00 0.00 C ATOM 685 CG PHE A 41 1.682 -0.225 -1.938 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.239 0.912 -2.593 1.00 0.00 C ATOM 687 CD2 PHE A 41 1.112 -0.550 -0.719 1.00 0.00 C ATOM 688 CE1 PHE A 41 0.253 1.699 -2.046 1.00 0.00 C ATOM 689 CE2 PHE A 41 0.125 0.234 -0.167 1.00 0.00 C ATOM 690 CZ PHE A 41 -0.304 1.361 -0.831 1.00 0.00 C ATOM 0 H PHE A 41 0.743 -1.045 -4.399 1.00 0.00 H new ATOM 0 HA PHE A 41 3.191 -2.626 -3.931 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.283 -1.603 -1.720 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.505 -0.436 -3.008 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.673 1.184 -3.544 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.447 -1.432 -0.193 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.085 2.582 -2.568 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.312 -0.034 0.784 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.077 1.980 -0.400 1.00 0.00 H new ATOM 700 N GLU A 42 1.869 -3.798 -1.941 1.00 0.00 N ATOM 701 CA GLU A 42 1.099 -4.806 -1.293 1.00 0.00 C ATOM 702 C GLU A 42 0.819 -4.458 0.129 1.00 0.00 C ATOM 703 O GLU A 42 1.433 -3.559 0.697 1.00 0.00 O ATOM 704 CB GLU A 42 1.818 -6.113 -1.323 1.00 0.00 C ATOM 705 CG GLU A 42 1.440 -6.982 -2.459 1.00 0.00 C ATOM 706 CD GLU A 42 0.315 -7.848 -2.055 1.00 0.00 C ATOM 707 OE1 GLU A 42 -0.210 -7.690 -0.909 1.00 0.00 O ATOM 708 OE2 GLU A 42 -0.073 -8.724 -2.807 1.00 0.00 O ATOM 0 H GLU A 42 2.804 -3.664 -1.555 1.00 0.00 H new ATOM 0 HA GLU A 42 0.156 -4.880 -1.834 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.891 -5.925 -1.364 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.623 -6.645 -0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.156 -6.374 -3.318 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.291 -7.590 -2.766 1.00 0.00 H new ATOM 715 N ASN A 43 -0.049 -5.232 0.717 1.00 0.00 N ATOM 716 CA ASN A 43 -0.413 -5.073 2.125 1.00 0.00 C ATOM 717 C ASN A 43 0.658 -5.656 2.984 1.00 0.00 C ATOM 718 O ASN A 43 0.850 -5.270 4.130 1.00 0.00 O ATOM 719 CB ASN A 43 -1.771 -5.703 2.453 1.00 0.00 C ATOM 720 CG ASN A 43 -2.912 -4.693 2.471 1.00 0.00 C ATOM 721 OD1 ASN A 43 -3.287 -4.198 3.534 1.00 0.00 O ATOM 722 ND2 ASN A 43 -3.441 -4.343 1.327 1.00 0.00 N ATOM 0 H ASN A 43 -0.533 -5.996 0.246 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.508 -4.006 2.327 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.992 -6.478 1.719 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.712 -6.192 3.425 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -4.183 -3.644 1.301 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.111 -4.769 0.461 1.00 0.00 H new ATOM 729 N GLU A 44 1.398 -6.556 2.383 1.00 0.00 N ATOM 730 CA GLU A 44 2.510 -7.199 3.019 1.00 0.00 C ATOM 731 C GLU A 44 3.748 -6.301 2.926 1.00 0.00 C ATOM 732 O GLU A 44 4.813 -6.642 3.422 1.00 0.00 O ATOM 733 CB GLU A 44 2.767 -8.557 2.357 1.00 0.00 C ATOM 734 CG GLU A 44 1.524 -9.438 2.286 1.00 0.00 C ATOM 735 CD GLU A 44 1.782 -10.784 1.661 1.00 0.00 C ATOM 736 OE1 GLU A 44 1.625 -10.923 0.431 1.00 0.00 O ATOM 737 OE2 GLU A 44 2.117 -11.736 2.389 1.00 0.00 O ATOM 0 H GLU A 44 1.238 -6.863 1.424 1.00 0.00 H new ATOM 0 HA GLU A 44 2.285 -7.366 4.072 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.148 -8.396 1.348 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.545 -9.082 2.911 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.131 -9.582 3.293 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.753 -8.921 1.714 1.00 0.00 H new ATOM 744 N ASP A 45 3.606 -5.166 2.244 1.00 0.00 N ATOM 745 CA ASP A 45 4.687 -4.186 2.129 1.00 0.00 C ATOM 746 C ASP A 45 4.437 -3.035 3.066 1.00 0.00 C ATOM 747 O ASP A 45 5.297 -2.201 3.267 1.00 0.00 O ATOM 748 CB ASP A 45 4.829 -3.621 0.697 1.00 0.00 C ATOM 749 CG ASP A 45 5.575 -4.530 -0.256 1.00 0.00 C ATOM 750 OD1 ASP A 45 5.034 -5.572 -0.642 1.00 0.00 O ATOM 751 OD2 ASP A 45 6.699 -4.204 -0.677 1.00 0.00 O ATOM 0 H ASP A 45 2.748 -4.900 1.760 1.00 0.00 H new ATOM 0 HA ASP A 45 5.609 -4.708 2.384 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.835 -3.428 0.294 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.345 -2.662 0.746 1.00 0.00 H new ATOM 756 N ILE A 46 3.260 -2.989 3.636 1.00 0.00 N ATOM 757 CA ILE A 46 2.891 -1.904 4.508 1.00 0.00 C ATOM 758 C ILE A 46 3.584 -2.055 5.861 1.00 0.00 C ATOM 759 O ILE A 46 3.507 -3.110 6.503 1.00 0.00 O ATOM 760 CB ILE A 46 1.347 -1.811 4.664 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.701 -1.656 3.283 1.00 0.00 C ATOM 762 CG2 ILE A 46 0.962 -0.638 5.555 1.00 0.00 C ATOM 763 CD1 ILE A 46 -0.801 -1.763 3.283 1.00 0.00 C ATOM 0 H ILE A 46 2.536 -3.696 3.510 1.00 0.00 H new ATOM 0 HA ILE A 46 3.225 -0.969 4.059 1.00 0.00 H new ATOM 0 HB ILE A 46 0.987 -2.727 5.134 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.984 -0.688 2.870 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.107 -2.418 2.618 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.123 -0.593 5.649 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.407 -0.769 6.541 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.326 0.289 5.113 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.174 -1.642 2.266 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.096 -2.741 3.664 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.221 -0.984 3.919 1.00 0.00 H new ATOM 775 N TYR A 47 4.282 -1.012 6.265 1.00 0.00 N ATOM 776 CA TYR A 47 5.024 -0.996 7.510 1.00 0.00 C ATOM 777 C TYR A 47 4.111 -0.678 8.669 1.00 0.00 C ATOM 778 O TYR A 47 4.463 -0.893 9.836 1.00 0.00 O ATOM 779 CB TYR A 47 6.191 -0.006 7.444 1.00 0.00 C ATOM 780 CG TYR A 47 7.492 -0.625 6.991 1.00 0.00 C ATOM 781 CD1 TYR A 47 7.918 -1.846 7.497 1.00 0.00 C ATOM 782 CD2 TYR A 47 8.297 0.010 6.058 1.00 0.00 C ATOM 783 CE1 TYR A 47 9.098 -2.414 7.084 1.00 0.00 C ATOM 784 CE2 TYR A 47 9.485 -0.554 5.641 1.00 0.00 C ATOM 785 CZ TYR A 47 9.879 -1.767 6.158 1.00 0.00 C ATOM 786 OH TYR A 47 11.054 -2.344 5.736 1.00 0.00 O ATOM 0 H TYR A 47 4.351 -0.144 5.734 1.00 0.00 H new ATOM 0 HA TYR A 47 5.441 -1.991 7.668 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.929 0.805 6.764 1.00 0.00 H new ATOM 0 HB3 TYR A 47 6.334 0.438 8.429 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.310 -2.358 8.228 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.989 0.962 5.651 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.411 -3.366 7.486 1.00 0.00 H new ATOM 0 HE2 TYR A 47 10.102 -0.047 4.914 1.00 0.00 H new ATOM 0 HH TYR A 47 11.488 -1.760 5.079 1.00 0.00 H new