USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=7 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 2 ASN : amide:sc= 0.383 X(o=1.2,f=0.85) USER MOD Set 1.2: A 40 SER OG : rot 21:sc= 0.832 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 159:sc= -0.0961 (180deg=-0.546) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.208 USER MOD Single : A 20 SER OG : rot 65:sc= 1.38 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 147:sc= 0 (180deg=-0.33) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.278 K(o=-0.28,f=-0.81) USER MOD Single : A 38 GLN : amide:sc= -0.0732 K(o=-0.073,f=-1.1!) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.095) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -3.158 -6.258 -3.168 1.00 0.00 N ATOM 32 CA ASN A 2 -2.518 -5.121 -3.831 1.00 0.00 C ATOM 33 C ASN A 2 -3.236 -3.826 -3.526 1.00 0.00 C ATOM 34 O ASN A 2 -4.460 -3.778 -3.446 1.00 0.00 O ATOM 35 CB ASN A 2 -2.439 -5.304 -5.355 1.00 0.00 C ATOM 36 CG ASN A 2 -1.194 -6.030 -5.814 1.00 0.00 C ATOM 37 OD1 ASN A 2 -1.166 -7.260 -5.887 1.00 0.00 O ATOM 38 ND2 ASN A 2 -0.175 -5.288 -6.165 1.00 0.00 N ATOM 0 HA ASN A 2 -1.504 -5.075 -3.434 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.316 -5.856 -5.692 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.475 -4.325 -5.832 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.678 -5.725 -6.513 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.234 -4.272 -6.091 1.00 0.00 H new ATOM 45 N ARG A 3 -2.465 -2.795 -3.362 1.00 0.00 N ATOM 46 CA ARG A 3 -2.956 -1.470 -3.092 1.00 0.00 C ATOM 47 C ARG A 3 -2.257 -0.523 -4.069 1.00 0.00 C ATOM 48 O ARG A 3 -1.196 -0.875 -4.623 1.00 0.00 O ATOM 49 CB ARG A 3 -2.611 -1.090 -1.642 1.00 0.00 C ATOM 50 CG ARG A 3 -3.437 0.052 -1.044 1.00 0.00 C ATOM 51 CD ARG A 3 -4.833 -0.409 -0.670 1.00 0.00 C ATOM 52 NE ARG A 3 -5.869 0.235 -1.480 1.00 0.00 N ATOM 53 CZ ARG A 3 -6.602 -0.376 -2.434 1.00 0.00 C ATOM 54 NH1 ARG A 3 -6.438 -1.676 -2.690 1.00 0.00 N ATOM 55 NH2 ARG A 3 -7.501 0.315 -3.111 1.00 0.00 N ATOM 0 H ARG A 3 -1.448 -2.849 -3.413 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.037 -1.412 -3.215 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.736 -1.972 -1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.557 -0.814 -1.598 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -2.933 0.443 -0.160 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -3.503 0.870 -1.762 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.900 -1.490 -0.791 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.014 -0.195 0.383 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.051 1.224 -1.310 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.753 -2.217 -2.162 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.997 -2.128 -3.413 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.639 1.306 -2.912 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.058 -0.142 -3.833 1.00 0.00 H new ATOM 69 N LEU A 4 -2.834 0.628 -4.308 1.00 0.00 N ATOM 70 CA LEU A 4 -2.252 1.620 -5.199 1.00 0.00 C ATOM 71 C LEU A 4 -1.991 2.875 -4.417 1.00 0.00 C ATOM 72 O LEU A 4 -2.762 3.205 -3.508 1.00 0.00 O ATOM 73 CB LEU A 4 -3.210 1.965 -6.347 1.00 0.00 C ATOM 74 CG LEU A 4 -3.606 0.837 -7.299 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.632 1.342 -8.293 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.392 0.298 -8.032 1.00 0.00 C ATOM 0 H LEU A 4 -3.722 0.911 -3.893 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.332 1.210 -5.616 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.122 2.374 -5.912 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.754 2.759 -6.938 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.039 0.026 -6.714 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.911 0.534 -8.970 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.516 1.690 -7.758 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.208 2.166 -8.867 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.699 -0.504 -8.704 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.931 1.099 -8.610 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.673 -0.089 -7.310 1.00 0.00 H new ATOM 88 N GLY A 5 -0.917 3.548 -4.725 1.00 0.00 N ATOM 89 CA GLY A 5 -0.645 4.796 -4.090 1.00 0.00 C ATOM 90 C GLY A 5 0.422 5.560 -4.796 1.00 0.00 C ATOM 91 O GLY A 5 1.252 4.982 -5.487 1.00 0.00 O ATOM 0 H GLY A 5 -0.222 3.250 -5.410 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.557 5.392 -4.057 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.342 4.619 -3.058 1.00 0.00 H new ATOM 95 N ILE A 6 0.406 6.841 -4.612 1.00 0.00 N ATOM 96 CA ILE A 6 1.361 7.735 -5.215 1.00 0.00 C ATOM 97 C ILE A 6 2.460 7.990 -4.226 1.00 0.00 C ATOM 98 O ILE A 6 2.180 8.292 -3.062 1.00 0.00 O ATOM 99 CB ILE A 6 0.697 9.092 -5.604 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.519 8.851 -6.507 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.703 10.012 -6.301 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.450 10.042 -6.618 1.00 0.00 C ATOM 0 H ILE A 6 -0.284 7.312 -4.027 1.00 0.00 H new ATOM 0 HA ILE A 6 1.751 7.276 -6.123 1.00 0.00 H new ATOM 0 HB ILE A 6 0.363 9.582 -4.689 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.171 8.581 -7.504 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.080 7.999 -6.124 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.216 10.952 -6.562 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.539 10.211 -5.631 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.070 9.530 -7.207 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.284 9.792 -7.273 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.830 10.300 -5.630 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.906 10.892 -7.031 1.00 0.00 H new ATOM 114 N ILE A 7 3.691 7.835 -4.659 1.00 0.00 N ATOM 115 CA ILE A 7 4.823 8.084 -3.804 1.00 0.00 C ATOM 116 C ILE A 7 4.900 9.561 -3.488 1.00 0.00 C ATOM 117 O ILE A 7 5.263 10.390 -4.339 1.00 0.00 O ATOM 118 CB ILE A 7 6.150 7.596 -4.424 1.00 0.00 C ATOM 119 CG1 ILE A 7 6.074 6.095 -4.725 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.322 7.892 -3.484 1.00 0.00 C ATOM 121 CD1 ILE A 7 5.989 5.223 -3.493 1.00 0.00 C ATOM 0 H ILE A 7 3.931 7.536 -5.604 1.00 0.00 H new ATOM 0 HA ILE A 7 4.678 7.515 -2.886 1.00 0.00 H new ATOM 0 HB ILE A 7 6.314 8.132 -5.359 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.203 5.905 -5.353 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.952 5.806 -5.302 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.249 7.541 -3.937 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.387 8.966 -3.310 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.165 7.380 -2.535 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.939 4.176 -3.791 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.872 5.382 -2.873 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.096 5.482 -2.925 1.00 0.00 H new ATOM 133 N TYR A 8 4.520 9.871 -2.293 1.00 0.00 N ATOM 134 CA TYR A 8 4.453 11.205 -1.810 1.00 0.00 C ATOM 135 C TYR A 8 5.797 11.612 -1.233 1.00 0.00 C ATOM 136 O TYR A 8 6.226 12.752 -1.381 1.00 0.00 O ATOM 137 CB TYR A 8 3.368 11.270 -0.735 1.00 0.00 C ATOM 138 CG TYR A 8 2.893 12.653 -0.394 1.00 0.00 C ATOM 139 CD1 TYR A 8 3.372 13.318 0.725 1.00 0.00 C ATOM 140 CD2 TYR A 8 1.948 13.288 -1.183 1.00 0.00 C ATOM 141 CE1 TYR A 8 2.922 14.577 1.048 1.00 0.00 C ATOM 142 CE2 TYR A 8 1.494 14.549 -0.871 1.00 0.00 C ATOM 143 CZ TYR A 8 1.982 15.190 0.246 1.00 0.00 C ATOM 144 OH TYR A 8 1.523 16.450 0.569 1.00 0.00 O ATOM 0 H TYR A 8 4.238 9.175 -1.603 1.00 0.00 H new ATOM 0 HA TYR A 8 4.210 11.891 -2.621 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.513 10.680 -1.067 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.748 10.799 0.172 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.110 12.840 1.352 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.561 12.785 -2.057 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.302 15.082 1.924 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.760 15.033 -1.498 1.00 0.00 H new ATOM 0 HH TYR A 8 0.866 16.739 -0.098 1.00 0.00 H new ATOM 154 N GLU A 9 6.474 10.665 -0.611 1.00 0.00 N ATOM 155 CA GLU A 9 7.733 10.940 0.043 1.00 0.00 C ATOM 156 C GLU A 9 8.484 9.627 0.287 1.00 0.00 C ATOM 157 O GLU A 9 7.891 8.544 0.193 1.00 0.00 O ATOM 158 CB GLU A 9 7.469 11.685 1.371 1.00 0.00 C ATOM 159 CG GLU A 9 8.705 12.242 2.046 1.00 0.00 C ATOM 160 CD GLU A 9 9.559 13.045 1.110 1.00 0.00 C ATOM 161 OE1 GLU A 9 10.534 12.483 0.579 1.00 0.00 O ATOM 162 OE2 GLU A 9 9.283 14.252 0.903 1.00 0.00 O ATOM 0 H GLU A 9 6.168 9.694 -0.547 1.00 0.00 H new ATOM 0 HA GLU A 9 8.352 11.574 -0.592 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.777 12.505 1.179 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.972 11.003 2.061 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.405 12.868 2.886 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.293 11.420 2.455 1.00 0.00 H new ATOM 169 N ILE A 10 9.762 9.733 0.592 1.00 0.00 N ATOM 170 CA ILE A 10 10.634 8.595 0.829 1.00 0.00 C ATOM 171 C ILE A 10 11.402 8.814 2.130 1.00 0.00 C ATOM 172 O ILE A 10 11.830 9.933 2.420 1.00 0.00 O ATOM 173 CB ILE A 10 11.651 8.412 -0.352 1.00 0.00 C ATOM 174 CG1 ILE A 10 10.914 8.101 -1.658 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.703 7.337 -0.057 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.198 6.766 -1.675 1.00 0.00 C ATOM 0 H ILE A 10 10.236 10.632 0.684 1.00 0.00 H new ATOM 0 HA ILE A 10 10.022 7.696 0.899 1.00 0.00 H new ATOM 0 HB ILE A 10 12.182 9.357 -0.463 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.187 8.891 -1.847 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.631 8.125 -2.479 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.382 7.250 -0.905 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.268 7.615 0.833 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.208 6.380 0.112 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.704 6.630 -2.637 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.920 5.964 -1.521 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.454 6.742 -0.879 1.00 0.00 H new ATOM 188 N GLN A 11 11.549 7.766 2.906 1.00 0.00 N ATOM 189 CA GLN A 11 12.283 7.801 4.150 1.00 0.00 C ATOM 190 C GLN A 11 13.139 6.567 4.245 1.00 0.00 C ATOM 191 O GLN A 11 12.747 5.548 4.840 1.00 0.00 O ATOM 192 CB GLN A 11 11.338 7.900 5.332 1.00 0.00 C ATOM 193 CG GLN A 11 10.895 9.313 5.617 1.00 0.00 C ATOM 194 CD GLN A 11 9.561 9.365 6.298 1.00 0.00 C ATOM 195 OE1 GLN A 11 9.466 9.296 7.525 1.00 0.00 O ATOM 196 NE2 GLN A 11 8.525 9.484 5.525 1.00 0.00 N ATOM 0 H GLN A 11 11.156 6.850 2.688 1.00 0.00 H new ATOM 0 HA GLN A 11 12.921 8.685 4.171 1.00 0.00 H new ATOM 0 HB2 GLN A 11 10.461 7.282 5.141 1.00 0.00 H new ATOM 0 HB3 GLN A 11 11.828 7.494 6.217 1.00 0.00 H new ATOM 0 HG2 GLN A 11 11.639 9.805 6.243 1.00 0.00 H new ATOM 0 HG3 GLN A 11 10.845 9.871 4.682 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.647 9.538 4.514 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.589 9.524 5.929 1.00 0.00 H new ATOM 205 N GLY A 12 14.277 6.636 3.618 1.00 0.00 N ATOM 206 CA GLY A 12 15.160 5.521 3.552 1.00 0.00 C ATOM 207 C GLY A 12 14.575 4.493 2.649 1.00 0.00 C ATOM 208 O GLY A 12 14.258 4.787 1.499 1.00 0.00 O ATOM 0 H GLY A 12 14.615 7.471 3.139 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.136 5.835 3.183 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.315 5.104 4.547 1.00 0.00 H new ATOM 212 N MET A 13 14.356 3.326 3.159 1.00 0.00 N ATOM 213 CA MET A 13 13.737 2.283 2.381 1.00 0.00 C ATOM 214 C MET A 13 12.263 2.174 2.724 1.00 0.00 C ATOM 215 O MET A 13 11.649 1.123 2.583 1.00 0.00 O ATOM 216 CB MET A 13 14.454 0.942 2.537 1.00 0.00 C ATOM 217 CG MET A 13 15.822 0.911 1.877 1.00 0.00 C ATOM 218 SD MET A 13 16.554 -0.737 1.818 1.00 0.00 S ATOM 219 CE MET A 13 15.462 -1.534 0.639 1.00 0.00 C ATOM 0 H MET A 13 14.595 3.062 4.115 1.00 0.00 H new ATOM 0 HA MET A 13 13.825 2.556 1.329 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.565 0.719 3.598 1.00 0.00 H new ATOM 0 HB3 MET A 13 13.834 0.154 2.109 1.00 0.00 H new ATOM 0 HG2 MET A 13 15.736 1.298 0.862 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.493 1.579 2.417 1.00 0.00 H new ATOM 0 HE1 MET A 13 15.963 -2.401 0.208 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.552 -1.855 1.146 1.00 0.00 H new ATOM 0 HE3 MET A 13 15.207 -0.831 -0.154 1.00 0.00 H new ATOM 229 N LYS A 14 11.699 3.269 3.180 1.00 0.00 N ATOM 230 CA LYS A 14 10.285 3.345 3.427 1.00 0.00 C ATOM 231 C LYS A 14 9.734 4.413 2.538 1.00 0.00 C ATOM 232 O LYS A 14 10.430 5.385 2.225 1.00 0.00 O ATOM 233 CB LYS A 14 9.984 3.679 4.882 1.00 0.00 C ATOM 234 CG LYS A 14 10.680 2.773 5.869 1.00 0.00 C ATOM 235 CD LYS A 14 10.424 3.191 7.294 1.00 0.00 C ATOM 236 CE LYS A 14 11.298 2.401 8.233 1.00 0.00 C ATOM 237 NZ LYS A 14 11.105 2.787 9.637 1.00 0.00 N ATOM 0 H LYS A 14 12.209 4.127 3.388 1.00 0.00 H new ATOM 0 HA LYS A 14 9.827 2.378 3.220 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.279 4.710 5.078 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.908 3.620 5.044 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.338 1.748 5.724 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.753 2.781 5.675 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.623 4.256 7.410 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.375 3.034 7.544 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.082 1.339 8.118 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.343 2.545 7.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.728 2.216 10.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.336 3.794 9.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.114 2.625 9.909 1.00 0.00 H new ATOM 251 N ALA A 15 8.539 4.246 2.121 1.00 0.00 N ATOM 252 CA ALA A 15 7.912 5.182 1.244 1.00 0.00 C ATOM 253 C ALA A 15 6.576 5.586 1.784 1.00 0.00 C ATOM 254 O ALA A 15 5.900 4.797 2.449 1.00 0.00 O ATOM 255 CB ALA A 15 7.755 4.589 -0.146 1.00 0.00 C ATOM 0 H ALA A 15 7.954 3.451 2.376 1.00 0.00 H new ATOM 0 HA ALA A 15 8.546 6.066 1.175 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.275 5.317 -0.800 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.736 4.333 -0.546 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.141 3.690 -0.091 1.00 0.00 H new ATOM 261 N VAL A 16 6.222 6.811 1.534 1.00 0.00 N ATOM 262 CA VAL A 16 4.937 7.333 1.898 1.00 0.00 C ATOM 263 C VAL A 16 4.079 7.303 0.668 1.00 0.00 C ATOM 264 O VAL A 16 4.374 7.999 -0.315 1.00 0.00 O ATOM 265 CB VAL A 16 5.023 8.801 2.395 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.638 9.352 2.733 1.00 0.00 C ATOM 267 CG2 VAL A 16 5.925 8.915 3.594 1.00 0.00 C ATOM 0 H VAL A 16 6.826 7.486 1.065 1.00 0.00 H new ATOM 0 HA VAL A 16 4.529 6.729 2.708 1.00 0.00 H new ATOM 0 HB VAL A 16 5.444 9.394 1.583 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.730 10.382 3.078 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.008 9.322 1.844 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.187 8.745 3.518 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.966 9.954 3.921 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.536 8.296 4.402 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.927 8.578 3.329 1.00 0.00 H new ATOM 277 N VAL A 17 3.080 6.496 0.682 1.00 0.00 N ATOM 278 CA VAL A 17 2.183 6.421 -0.427 1.00 0.00 C ATOM 279 C VAL A 17 0.881 7.068 -0.094 1.00 0.00 C ATOM 280 O VAL A 17 0.297 6.809 0.962 1.00 0.00 O ATOM 281 CB VAL A 17 1.906 4.979 -0.913 1.00 0.00 C ATOM 282 CG1 VAL A 17 2.922 4.541 -1.947 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.860 4.006 0.249 1.00 0.00 C ATOM 0 H VAL A 17 2.857 5.870 1.455 1.00 0.00 H new ATOM 0 HA VAL A 17 2.685 6.949 -1.238 1.00 0.00 H new ATOM 0 HB VAL A 17 0.925 4.977 -1.389 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.699 3.523 -2.268 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.878 5.210 -2.806 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.921 4.574 -1.512 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.664 3.001 -0.125 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.816 4.018 0.772 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.067 4.298 0.937 1.00 0.00 H new ATOM 293 N LEU A 18 0.467 7.937 -0.948 1.00 0.00 N ATOM 294 CA LEU A 18 -0.824 8.516 -0.880 1.00 0.00 C ATOM 295 C LEU A 18 -1.688 7.628 -1.740 1.00 0.00 C ATOM 296 O LEU A 18 -1.595 7.670 -2.974 1.00 0.00 O ATOM 297 CB LEU A 18 -0.773 9.942 -1.427 1.00 0.00 C ATOM 298 CG LEU A 18 -2.107 10.645 -1.640 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.747 11.004 -0.313 1.00 0.00 C ATOM 300 CD2 LEU A 18 -1.915 11.875 -2.497 1.00 0.00 C ATOM 0 H LEU A 18 1.031 8.271 -1.730 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.211 8.583 0.137 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.176 10.546 -0.744 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.244 9.921 -2.380 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.780 9.963 -2.159 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.698 11.505 -0.492 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.918 10.096 0.266 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.085 11.669 0.242 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.875 12.370 -2.643 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.225 12.559 -2.002 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.506 11.584 -3.465 1.00 0.00 H new ATOM 312 N THR A 19 -2.454 6.786 -1.105 1.00 0.00 N ATOM 313 CA THR A 19 -3.208 5.767 -1.794 1.00 0.00 C ATOM 314 C THR A 19 -4.318 6.325 -2.662 1.00 0.00 C ATOM 315 O THR A 19 -4.605 7.528 -2.650 1.00 0.00 O ATOM 316 CB THR A 19 -3.796 4.747 -0.802 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.661 5.408 0.146 1.00 0.00 O ATOM 318 CG2 THR A 19 -2.682 4.031 -0.066 1.00 0.00 C ATOM 0 H THR A 19 -2.576 6.784 -0.092 1.00 0.00 H new ATOM 0 HA THR A 19 -2.496 5.272 -2.454 1.00 0.00 H new ATOM 0 HB THR A 19 -4.380 4.017 -1.363 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.029 4.747 0.769 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.111 3.312 0.633 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.050 3.507 -0.783 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.083 4.758 0.483 1.00 0.00 H new ATOM 326 N SER A 20 -4.962 5.441 -3.389 1.00 0.00 N ATOM 327 CA SER A 20 -6.104 5.761 -4.209 1.00 0.00 C ATOM 328 C SER A 20 -7.332 6.109 -3.337 1.00 0.00 C ATOM 329 O SER A 20 -8.387 6.518 -3.823 1.00 0.00 O ATOM 330 CB SER A 20 -6.346 4.567 -5.127 1.00 0.00 C ATOM 331 OG SER A 20 -6.152 3.347 -4.401 1.00 0.00 O ATOM 0 H SER A 20 -4.699 4.456 -3.426 1.00 0.00 H new ATOM 0 HA SER A 20 -5.921 6.649 -4.814 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.359 4.605 -5.528 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.665 4.607 -5.977 1.00 0.00 H new ATOM 0 HG SER A 20 -6.834 3.271 -3.701 1.00 0.00 H new ATOM 337 N GLU A 21 -7.170 5.922 -2.042 1.00 0.00 N ATOM 338 CA GLU A 21 -8.154 6.256 -1.061 1.00 0.00 C ATOM 339 C GLU A 21 -7.833 7.625 -0.476 1.00 0.00 C ATOM 340 O GLU A 21 -8.609 8.186 0.301 1.00 0.00 O ATOM 341 CB GLU A 21 -8.161 5.207 0.041 1.00 0.00 C ATOM 342 CG GLU A 21 -8.637 3.855 -0.436 1.00 0.00 C ATOM 343 CD GLU A 21 -7.599 3.107 -1.247 1.00 0.00 C ATOM 344 OE1 GLU A 21 -7.843 2.862 -2.451 1.00 0.00 O ATOM 345 OE2 GLU A 21 -6.517 2.793 -0.721 1.00 0.00 O ATOM 0 H GLU A 21 -6.321 5.521 -1.643 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.140 6.283 -1.526 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.155 5.109 0.449 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.803 5.546 0.854 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.918 3.251 0.427 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.535 3.986 -1.040 1.00 0.00 H new ATOM 352 N GLY A 22 -6.680 8.152 -0.862 1.00 0.00 N ATOM 353 CA GLY A 22 -6.244 9.441 -0.395 1.00 0.00 C ATOM 354 C GLY A 22 -5.631 9.380 0.983 1.00 0.00 C ATOM 355 O GLY A 22 -5.594 10.382 1.693 1.00 0.00 O ATOM 0 H GLY A 22 -6.031 7.695 -1.503 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.516 9.850 -1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.093 10.125 -0.382 1.00 0.00 H new ATOM 359 N GLU A 23 -5.136 8.231 1.358 1.00 0.00 N ATOM 360 CA GLU A 23 -4.574 8.046 2.673 1.00 0.00 C ATOM 361 C GLU A 23 -3.073 7.857 2.577 1.00 0.00 C ATOM 362 O GLU A 23 -2.589 7.273 1.616 1.00 0.00 O ATOM 363 CB GLU A 23 -5.227 6.841 3.339 1.00 0.00 C ATOM 364 CG GLU A 23 -6.723 7.005 3.553 1.00 0.00 C ATOM 365 CD GLU A 23 -7.035 8.104 4.537 1.00 0.00 C ATOM 366 OE1 GLU A 23 -7.405 9.216 4.122 1.00 0.00 O ATOM 367 OE2 GLU A 23 -6.895 7.877 5.750 1.00 0.00 O ATOM 0 H GLU A 23 -5.110 7.400 0.766 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.767 8.932 3.278 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.050 5.957 2.727 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.747 6.663 4.302 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.204 7.224 2.600 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.143 6.066 3.913 1.00 0.00 H new ATOM 374 N PHE A 24 -2.346 8.359 3.551 1.00 0.00 N ATOM 375 CA PHE A 24 -0.898 8.234 3.557 1.00 0.00 C ATOM 376 C PHE A 24 -0.494 7.012 4.356 1.00 0.00 C ATOM 377 O PHE A 24 -0.806 6.902 5.549 1.00 0.00 O ATOM 378 CB PHE A 24 -0.216 9.476 4.145 1.00 0.00 C ATOM 379 CG PHE A 24 -0.550 10.773 3.465 1.00 0.00 C ATOM 380 CD1 PHE A 24 -1.691 11.482 3.809 1.00 0.00 C ATOM 381 CD2 PHE A 24 0.284 11.288 2.492 1.00 0.00 C ATOM 382 CE1 PHE A 24 -1.990 12.677 3.193 1.00 0.00 C ATOM 383 CE2 PHE A 24 -0.013 12.484 1.874 1.00 0.00 C ATOM 384 CZ PHE A 24 -1.151 13.177 2.223 1.00 0.00 C ATOM 0 H PHE A 24 -2.731 8.859 4.352 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.572 8.132 2.522 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.488 9.556 5.197 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.864 9.331 4.105 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.353 11.093 4.569 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.177 10.749 2.213 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.881 13.221 3.470 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.647 12.878 1.116 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.385 14.112 1.736 1.00 0.00 H new ATOM 394 N LEU A 25 0.151 6.091 3.709 1.00 0.00 N ATOM 395 CA LEU A 25 0.617 4.884 4.359 1.00 0.00 C ATOM 396 C LEU A 25 2.118 4.754 4.202 1.00 0.00 C ATOM 397 O LEU A 25 2.676 5.170 3.183 1.00 0.00 O ATOM 398 CB LEU A 25 -0.080 3.627 3.788 1.00 0.00 C ATOM 399 CG LEU A 25 -1.507 3.319 4.293 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.533 4.259 3.688 1.00 0.00 C ATOM 401 CD2 LEU A 25 -1.875 1.883 3.990 1.00 0.00 C ATOM 0 H LEU A 25 0.374 6.146 2.715 1.00 0.00 H new ATOM 0 HA LEU A 25 0.366 4.959 5.417 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.120 3.727 2.703 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.549 2.764 4.006 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.512 3.471 5.372 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.524 4.010 4.068 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.289 5.286 3.958 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.525 4.157 2.603 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.883 1.682 4.352 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.836 1.717 2.913 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.171 1.215 4.486 1.00 0.00 H new ATOM 413 N ILE A 26 2.766 4.213 5.212 1.00 0.00 N ATOM 414 CA ILE A 26 4.190 3.962 5.172 1.00 0.00 C ATOM 415 C ILE A 26 4.390 2.538 4.704 1.00 0.00 C ATOM 416 O ILE A 26 3.875 1.591 5.326 1.00 0.00 O ATOM 417 CB ILE A 26 4.852 4.137 6.575 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.524 5.518 7.184 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.366 3.928 6.500 1.00 0.00 C ATOM 420 CD1 ILE A 26 4.982 6.700 6.353 1.00 0.00 C ATOM 0 H ILE A 26 2.319 3.935 6.085 1.00 0.00 H new ATOM 0 HA ILE A 26 4.658 4.679 4.498 1.00 0.00 H new ATOM 0 HB ILE A 26 4.434 3.373 7.230 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.446 5.589 7.330 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.984 5.584 8.170 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.801 4.056 7.491 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.577 2.922 6.139 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.801 4.657 5.817 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.709 7.627 6.858 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.064 6.659 6.228 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.502 6.665 5.375 1.00 0.00 H new ATOM 432 N ILE A 27 5.073 2.376 3.611 1.00 0.00 N ATOM 433 CA ILE A 27 5.297 1.068 3.042 1.00 0.00 C ATOM 434 C ILE A 27 6.770 0.838 2.801 1.00 0.00 C ATOM 435 O ILE A 27 7.574 1.772 2.892 1.00 0.00 O ATOM 436 CB ILE A 27 4.547 0.883 1.690 1.00 0.00 C ATOM 437 CG1 ILE A 27 5.097 1.855 0.626 1.00 0.00 C ATOM 438 CG2 ILE A 27 3.050 1.082 1.875 1.00 0.00 C ATOM 439 CD1 ILE A 27 4.676 1.531 -0.785 1.00 0.00 C ATOM 0 H ILE A 27 5.493 3.142 3.084 1.00 0.00 H new ATOM 0 HA ILE A 27 4.912 0.346 3.763 1.00 0.00 H new ATOM 0 HB ILE A 27 4.716 -0.136 1.342 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.767 2.865 0.868 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.186 1.854 0.677 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.544 0.948 0.919 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.672 0.352 2.591 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.860 2.088 2.248 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.105 2.262 -1.470 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.029 0.534 -1.050 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.589 1.562 -0.856 1.00 0.00 H new ATOM 451 N ARG A 28 7.115 -0.401 2.557 1.00 0.00 N ATOM 452 CA ARG A 28 8.450 -0.777 2.141 1.00 0.00 C ATOM 453 C ARG A 28 8.713 -0.167 0.783 1.00 0.00 C ATOM 454 O ARG A 28 7.899 -0.309 -0.140 1.00 0.00 O ATOM 455 CB ARG A 28 8.579 -2.300 2.001 1.00 0.00 C ATOM 456 CG ARG A 28 8.335 -3.108 3.261 1.00 0.00 C ATOM 457 CD ARG A 28 8.700 -4.574 3.046 1.00 0.00 C ATOM 458 NE ARG A 28 8.192 -5.090 1.766 1.00 0.00 N ATOM 459 CZ ARG A 28 8.331 -6.341 1.315 1.00 0.00 C ATOM 460 NH1 ARG A 28 8.908 -7.283 2.063 1.00 0.00 N ATOM 461 NH2 ARG A 28 7.863 -6.646 0.119 1.00 0.00 N ATOM 0 H ARG A 28 6.472 -1.189 2.641 1.00 0.00 H new ATOM 0 HA ARG A 28 9.159 -0.426 2.891 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.877 -2.635 1.237 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.580 -2.528 1.636 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.925 -2.698 4.081 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.288 -3.029 3.552 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.784 -4.685 3.076 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.295 -5.171 3.863 1.00 0.00 H new ATOM 0 HE ARG A 28 7.688 -4.435 1.168 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.252 -7.054 2.996 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.005 -8.232 1.702 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.404 -5.932 -0.446 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.961 -7.596 -0.240 1.00 0.00 H new ATOM 475 N ARG A 29 9.799 0.513 0.651 1.00 0.00 N ATOM 476 CA ARG A 29 10.140 1.082 -0.607 1.00 0.00 C ATOM 477 C ARG A 29 10.935 0.078 -1.399 1.00 0.00 C ATOM 478 O ARG A 29 12.007 -0.356 -0.968 1.00 0.00 O ATOM 479 CB ARG A 29 10.948 2.370 -0.460 1.00 0.00 C ATOM 480 CG ARG A 29 11.173 3.069 -1.785 1.00 0.00 C ATOM 481 CD ARG A 29 12.522 3.733 -1.866 1.00 0.00 C ATOM 482 NE ARG A 29 12.714 4.406 -3.169 1.00 0.00 N ATOM 483 CZ ARG A 29 13.677 5.298 -3.464 1.00 0.00 C ATOM 484 NH1 ARG A 29 14.624 5.593 -2.577 1.00 0.00 N ATOM 485 NH2 ARG A 29 13.702 5.858 -4.670 1.00 0.00 N ATOM 0 H ARG A 29 10.468 0.689 1.401 1.00 0.00 H new ATOM 0 HA ARG A 29 9.214 1.336 -1.123 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.428 3.045 0.220 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.912 2.140 -0.006 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.079 2.345 -2.594 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.394 3.817 -1.934 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.620 4.461 -1.061 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.305 2.989 -1.720 1.00 0.00 H new ATOM 0 HE ARG A 29 12.056 4.172 -3.912 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.625 5.141 -1.662 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.349 6.271 -2.812 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.995 5.610 -5.362 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.428 6.535 -4.903 1.00 0.00 H new ATOM 499 N ARG A 30 10.403 -0.306 -2.516 1.00 0.00 N ATOM 500 CA ARG A 30 11.084 -1.194 -3.412 1.00 0.00 C ATOM 501 C ARG A 30 11.842 -0.307 -4.400 1.00 0.00 C ATOM 502 O ARG A 30 11.743 0.933 -4.323 1.00 0.00 O ATOM 503 CB ARG A 30 10.092 -2.107 -4.175 1.00 0.00 C ATOM 504 CG ARG A 30 9.090 -2.900 -3.317 1.00 0.00 C ATOM 505 CD ARG A 30 8.262 -3.828 -4.208 1.00 0.00 C ATOM 506 NE ARG A 30 7.191 -4.562 -3.497 1.00 0.00 N ATOM 507 CZ ARG A 30 6.371 -5.481 -4.073 1.00 0.00 C ATOM 508 NH1 ARG A 30 6.531 -5.832 -5.351 1.00 0.00 N ATOM 509 NH2 ARG A 30 5.412 -6.038 -3.365 1.00 0.00 N ATOM 0 H ARG A 30 9.480 -0.013 -2.836 1.00 0.00 H new ATOM 0 HA ARG A 30 11.753 -1.853 -2.858 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.528 -1.489 -4.874 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.669 -2.816 -4.769 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.623 -3.483 -2.566 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.433 -2.214 -2.782 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.813 -3.239 -5.008 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.929 -4.550 -4.680 1.00 0.00 H new ATOM 0 HE ARG A 30 7.059 -4.364 -2.505 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.275 -5.410 -5.907 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.909 -6.523 -5.772 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.285 -5.780 -2.386 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.796 -6.728 -3.795 1.00 0.00 H new ATOM 523 N LYS A 31 12.536 -0.894 -5.343 1.00 0.00 N ATOM 524 CA LYS A 31 13.316 -0.109 -6.302 1.00 0.00 C ATOM 525 C LYS A 31 12.399 0.476 -7.380 1.00 0.00 C ATOM 526 O LYS A 31 12.790 1.349 -8.149 1.00 0.00 O ATOM 527 CB LYS A 31 14.423 -0.962 -6.935 1.00 0.00 C ATOM 528 CG LYS A 31 15.331 -1.669 -5.930 1.00 0.00 C ATOM 529 CD LYS A 31 16.134 -0.694 -5.078 1.00 0.00 C ATOM 530 CE LYS A 31 17.043 -1.447 -4.115 1.00 0.00 C ATOM 531 NZ LYS A 31 17.982 -0.555 -3.404 1.00 0.00 N ATOM 0 H LYS A 31 12.585 -1.904 -5.477 1.00 0.00 H new ATOM 0 HA LYS A 31 13.791 0.714 -5.767 1.00 0.00 H new ATOM 0 HB2 LYS A 31 13.963 -1.711 -7.580 1.00 0.00 H new ATOM 0 HB3 LYS A 31 15.035 -0.325 -7.573 1.00 0.00 H new ATOM 0 HG2 LYS A 31 14.725 -2.300 -5.280 1.00 0.00 H new ATOM 0 HG3 LYS A 31 16.016 -2.327 -6.465 1.00 0.00 H new ATOM 0 HD2 LYS A 31 16.732 -0.048 -5.721 1.00 0.00 H new ATOM 0 HD3 LYS A 31 15.457 -0.049 -4.518 1.00 0.00 H new ATOM 0 HE2 LYS A 31 16.432 -1.980 -3.386 1.00 0.00 H new ATOM 0 HE3 LYS A 31 17.608 -2.198 -4.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 18.577 -1.117 -2.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 18.586 -0.065 -4.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 17.446 0.146 -2.854 1.00 0.00 H new ATOM 545 N ASP A 32 11.165 0.004 -7.395 1.00 0.00 N ATOM 546 CA ASP A 32 10.145 0.471 -8.340 1.00 0.00 C ATOM 547 C ASP A 32 9.518 1.761 -7.852 1.00 0.00 C ATOM 548 O ASP A 32 8.755 2.411 -8.569 1.00 0.00 O ATOM 549 CB ASP A 32 9.027 -0.569 -8.504 1.00 0.00 C ATOM 550 CG ASP A 32 9.435 -1.781 -9.289 1.00 0.00 C ATOM 551 OD1 ASP A 32 9.871 -2.782 -8.677 1.00 0.00 O ATOM 552 OD2 ASP A 32 9.308 -1.776 -10.527 1.00 0.00 O ATOM 0 H ASP A 32 10.833 -0.716 -6.754 1.00 0.00 H new ATOM 0 HA ASP A 32 10.642 0.631 -9.297 1.00 0.00 H new ATOM 0 HB2 ASP A 32 8.690 -0.884 -7.517 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.176 -0.099 -8.996 1.00 0.00 H new ATOM 557 N MET A 33 9.828 2.135 -6.635 1.00 0.00 N ATOM 558 CA MET A 33 9.228 3.292 -6.047 1.00 0.00 C ATOM 559 C MET A 33 10.029 4.535 -6.336 1.00 0.00 C ATOM 560 O MET A 33 11.117 4.747 -5.771 1.00 0.00 O ATOM 561 CB MET A 33 9.063 3.125 -4.542 1.00 0.00 C ATOM 562 CG MET A 33 7.849 2.326 -4.096 1.00 0.00 C ATOM 563 SD MET A 33 7.985 0.564 -4.416 1.00 0.00 S ATOM 564 CE MET A 33 6.479 -0.023 -3.643 1.00 0.00 C ATOM 0 H MET A 33 10.495 1.649 -6.036 1.00 0.00 H new ATOM 0 HA MET A 33 8.242 3.402 -6.498 1.00 0.00 H new ATOM 0 HB2 MET A 33 9.957 2.642 -4.148 1.00 0.00 H new ATOM 0 HB3 MET A 33 9.010 4.115 -4.089 1.00 0.00 H new ATOM 0 HG2 MET A 33 7.696 2.481 -3.028 1.00 0.00 H new ATOM 0 HG3 MET A 33 6.965 2.711 -4.604 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.099 -0.883 -4.194 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.688 -0.315 -2.614 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.733 0.771 -3.650 1.00 0.00 H new ATOM 574 N LYS A 34 9.494 5.338 -7.210 1.00 0.00 N ATOM 575 CA LYS A 34 10.037 6.607 -7.550 1.00 0.00 C ATOM 576 C LYS A 34 9.052 7.649 -7.090 1.00 0.00 C ATOM 577 O LYS A 34 7.840 7.420 -7.170 1.00 0.00 O ATOM 578 CB LYS A 34 10.213 6.703 -9.051 1.00 0.00 C ATOM 579 CG LYS A 34 11.236 5.745 -9.623 1.00 0.00 C ATOM 580 CD LYS A 34 11.330 5.895 -11.121 1.00 0.00 C ATOM 581 CE LYS A 34 12.339 4.934 -11.709 1.00 0.00 C ATOM 582 NZ LYS A 34 12.488 5.135 -13.159 1.00 0.00 N ATOM 0 H LYS A 34 8.639 5.113 -7.719 1.00 0.00 H new ATOM 0 HA LYS A 34 11.009 6.752 -7.078 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.252 6.517 -9.530 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.505 7.722 -9.306 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.210 5.934 -9.172 1.00 0.00 H new ATOM 0 HG3 LYS A 34 10.962 4.720 -9.372 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.352 5.717 -11.568 1.00 0.00 H new ATOM 0 HD3 LYS A 34 11.612 6.918 -11.369 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.303 5.072 -11.220 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.025 3.909 -11.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 13.187 4.461 -13.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 11.572 4.980 -13.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 12.811 6.106 -13.343 1.00 0.00 H new ATOM 596 N VAL A 35 9.534 8.763 -6.615 1.00 0.00 N ATOM 597 CA VAL A 35 8.661 9.790 -6.067 1.00 0.00 C ATOM 598 C VAL A 35 7.809 10.432 -7.155 1.00 0.00 C ATOM 599 O VAL A 35 8.293 10.737 -8.255 1.00 0.00 O ATOM 600 CB VAL A 35 9.436 10.888 -5.289 1.00 0.00 C ATOM 601 CG1 VAL A 35 8.503 11.682 -4.381 1.00 0.00 C ATOM 602 CG2 VAL A 35 10.559 10.289 -4.474 1.00 0.00 C ATOM 0 H VAL A 35 10.527 8.993 -6.592 1.00 0.00 H new ATOM 0 HA VAL A 35 8.010 9.281 -5.356 1.00 0.00 H new ATOM 0 HB VAL A 35 9.864 11.566 -6.027 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.074 12.443 -3.849 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.731 12.162 -4.983 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.037 11.009 -3.661 1.00 0.00 H new ATOM 0 HG21 VAL A 35 11.084 11.081 -3.940 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.149 9.578 -3.757 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.255 9.775 -5.137 1.00 0.00 H new ATOM 612 N GLY A 36 6.536 10.574 -6.868 1.00 0.00 N ATOM 613 CA GLY A 36 5.644 11.228 -7.773 1.00 0.00 C ATOM 614 C GLY A 36 4.777 10.290 -8.566 1.00 0.00 C ATOM 615 O GLY A 36 3.702 10.684 -9.020 1.00 0.00 O ATOM 0 H GLY A 36 6.101 10.240 -6.008 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.005 11.907 -7.209 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.227 11.838 -8.463 1.00 0.00 H new ATOM 619 N GLN A 37 5.222 9.070 -8.758 1.00 0.00 N ATOM 620 CA GLN A 37 4.447 8.130 -9.540 1.00 0.00 C ATOM 621 C GLN A 37 3.553 7.274 -8.663 1.00 0.00 C ATOM 622 O GLN A 37 3.790 7.144 -7.445 1.00 0.00 O ATOM 623 CB GLN A 37 5.332 7.266 -10.448 1.00 0.00 C ATOM 624 CG GLN A 37 6.197 6.234 -9.742 1.00 0.00 C ATOM 625 CD GLN A 37 7.037 5.433 -10.717 1.00 0.00 C ATOM 626 OE1 GLN A 37 7.436 5.934 -11.775 1.00 0.00 O ATOM 627 NE2 GLN A 37 7.309 4.200 -10.388 1.00 0.00 N ATOM 0 H GLN A 37 6.102 8.707 -8.391 1.00 0.00 H new ATOM 0 HA GLN A 37 3.801 8.720 -10.190 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.691 6.748 -11.162 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.982 7.925 -11.023 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.850 6.736 -9.028 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.561 5.558 -9.171 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.963 3.819 -9.507 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.867 3.617 -11.012 1.00 0.00 H new ATOM 636 N GLN A 38 2.533 6.718 -9.267 1.00 0.00 N ATOM 637 CA GLN A 38 1.637 5.825 -8.594 1.00 0.00 C ATOM 638 C GLN A 38 2.179 4.423 -8.740 1.00 0.00 C ATOM 639 O GLN A 38 2.507 3.986 -9.844 1.00 0.00 O ATOM 640 CB GLN A 38 0.245 5.915 -9.197 1.00 0.00 C ATOM 641 CG GLN A 38 -0.856 5.366 -8.310 1.00 0.00 C ATOM 642 CD GLN A 38 -2.121 5.089 -9.078 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.080 4.677 -10.249 1.00 0.00 O ATOM 644 NE2 GLN A 38 -3.247 5.333 -8.462 1.00 0.00 N ATOM 0 H GLN A 38 2.303 6.877 -10.248 1.00 0.00 H new ATOM 0 HA GLN A 38 1.562 6.094 -7.540 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.027 6.959 -9.423 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.236 5.375 -10.144 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.513 4.447 -7.835 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.066 6.078 -7.512 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.239 5.671 -7.500 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.134 5.186 -8.944 1.00 0.00 H new ATOM 653 N VAL A 39 2.296 3.739 -7.656 1.00 0.00 N ATOM 654 CA VAL A 39 2.844 2.415 -7.646 1.00 0.00 C ATOM 655 C VAL A 39 1.834 1.462 -7.052 1.00 0.00 C ATOM 656 O VAL A 39 0.875 1.891 -6.376 1.00 0.00 O ATOM 657 CB VAL A 39 4.163 2.337 -6.801 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.233 3.262 -7.353 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.901 2.657 -5.333 1.00 0.00 C ATOM 0 H VAL A 39 2.013 4.081 -6.738 1.00 0.00 H new ATOM 0 HA VAL A 39 3.078 2.144 -8.676 1.00 0.00 H new ATOM 0 HB VAL A 39 4.526 1.312 -6.872 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.133 3.182 -6.743 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.464 2.979 -8.380 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.871 4.290 -7.333 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.835 2.594 -4.775 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.494 3.664 -5.247 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.187 1.941 -4.926 1.00 0.00 H new ATOM 669 N SER A 40 2.018 0.208 -7.307 1.00 0.00 N ATOM 670 CA SER A 40 1.236 -0.777 -6.690 1.00 0.00 C ATOM 671 C SER A 40 2.124 -1.544 -5.759 1.00 0.00 C ATOM 672 O SER A 40 3.247 -1.934 -6.110 1.00 0.00 O ATOM 673 CB SER A 40 0.569 -1.717 -7.692 1.00 0.00 C ATOM 674 OG SER A 40 -0.480 -2.466 -7.051 1.00 0.00 O ATOM 0 H SER A 40 2.721 -0.149 -7.954 1.00 0.00 H new ATOM 0 HA SER A 40 0.422 -0.294 -6.149 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.160 -1.143 -8.523 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.309 -2.399 -8.110 1.00 0.00 H new ATOM 0 HG SER A 40 -0.766 -1.999 -6.238 1.00 0.00 H new ATOM 680 N PHE A 41 1.652 -1.717 -4.596 1.00 0.00 N ATOM 681 CA PHE A 41 2.343 -2.418 -3.586 1.00 0.00 C ATOM 682 C PHE A 41 1.383 -3.366 -2.988 1.00 0.00 C ATOM 683 O PHE A 41 0.191 -3.335 -3.325 1.00 0.00 O ATOM 684 CB PHE A 41 2.889 -1.453 -2.517 1.00 0.00 C ATOM 685 CG PHE A 41 1.866 -0.477 -1.970 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.539 0.679 -2.667 1.00 0.00 C ATOM 687 CD2 PHE A 41 1.237 -0.717 -0.763 1.00 0.00 C ATOM 688 CE1 PHE A 41 0.611 1.562 -2.172 1.00 0.00 C ATOM 689 CE2 PHE A 41 0.308 0.169 -0.265 1.00 0.00 C ATOM 690 CZ PHE A 41 -0.006 1.307 -0.970 1.00 0.00 C ATOM 0 H PHE A 41 0.741 -1.364 -4.303 1.00 0.00 H new ATOM 0 HA PHE A 41 3.201 -2.944 -4.004 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.293 -2.037 -1.690 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.718 -0.889 -2.944 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.021 0.886 -3.611 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.477 -1.609 -0.204 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.366 2.456 -2.726 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.175 -0.030 0.680 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.737 2.000 -0.580 1.00 0.00 H new ATOM 700 N GLU A 42 1.849 -4.185 -2.142 1.00 0.00 N ATOM 701 CA GLU A 42 1.005 -5.110 -1.495 1.00 0.00 C ATOM 702 C GLU A 42 0.840 -4.714 -0.061 1.00 0.00 C ATOM 703 O GLU A 42 1.578 -3.869 0.447 1.00 0.00 O ATOM 704 CB GLU A 42 1.535 -6.521 -1.658 1.00 0.00 C ATOM 705 CG GLU A 42 1.383 -7.011 -3.080 1.00 0.00 C ATOM 706 CD GLU A 42 2.325 -8.117 -3.461 1.00 0.00 C ATOM 707 OE1 GLU A 42 1.924 -9.296 -3.434 1.00 0.00 O ATOM 708 OE2 GLU A 42 3.491 -7.826 -3.827 1.00 0.00 O ATOM 0 H GLU A 42 2.831 -4.239 -1.872 1.00 0.00 H new ATOM 0 HA GLU A 42 0.017 -5.098 -1.956 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.587 -6.551 -1.373 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.002 -7.191 -0.983 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.359 -7.357 -3.224 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.535 -6.172 -3.759 1.00 0.00 H new ATOM 715 N ASN A 43 -0.109 -5.309 0.589 1.00 0.00 N ATOM 716 CA ASN A 43 -0.426 -4.997 1.982 1.00 0.00 C ATOM 717 C ASN A 43 0.652 -5.544 2.865 1.00 0.00 C ATOM 718 O ASN A 43 0.899 -5.069 3.968 1.00 0.00 O ATOM 719 CB ASN A 43 -1.800 -5.552 2.358 1.00 0.00 C ATOM 720 CG ASN A 43 -2.929 -4.593 2.006 1.00 0.00 C ATOM 721 OD1 ASN A 43 -3.491 -3.916 2.869 1.00 0.00 O ATOM 722 ND2 ASN A 43 -3.249 -4.497 0.742 1.00 0.00 N ATOM 0 H ASN A 43 -0.701 -6.033 0.182 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.470 -3.916 2.116 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.959 -6.500 1.844 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.824 -5.761 3.428 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.980 -3.849 0.449 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.767 -5.070 0.049 1.00 0.00 H new ATOM 729 N GLU A 44 1.305 -6.527 2.331 1.00 0.00 N ATOM 730 CA GLU A 44 2.433 -7.160 2.889 1.00 0.00 C ATOM 731 C GLU A 44 3.629 -6.197 2.917 1.00 0.00 C ATOM 732 O GLU A 44 4.529 -6.317 3.752 1.00 0.00 O ATOM 733 CB GLU A 44 2.736 -8.360 2.030 1.00 0.00 C ATOM 734 CG GLU A 44 1.696 -9.474 2.161 1.00 0.00 C ATOM 735 CD GLU A 44 0.293 -9.152 1.614 1.00 0.00 C ATOM 736 OE1 GLU A 44 -0.691 -9.708 2.130 1.00 0.00 O ATOM 737 OE2 GLU A 44 0.154 -8.342 0.665 1.00 0.00 O ATOM 0 H GLU A 44 1.037 -6.928 1.432 1.00 0.00 H new ATOM 0 HA GLU A 44 2.239 -7.464 3.918 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.794 -8.047 0.988 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.716 -8.753 2.300 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.072 -10.358 1.645 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.603 -9.735 3.215 1.00 0.00 H new ATOM 744 N ASP A 45 3.618 -5.221 2.008 1.00 0.00 N ATOM 745 CA ASP A 45 4.674 -4.202 1.937 1.00 0.00 C ATOM 746 C ASP A 45 4.372 -3.072 2.876 1.00 0.00 C ATOM 747 O ASP A 45 5.232 -2.252 3.163 1.00 0.00 O ATOM 748 CB ASP A 45 4.824 -3.610 0.528 1.00 0.00 C ATOM 749 CG ASP A 45 5.413 -4.555 -0.463 1.00 0.00 C ATOM 750 OD1 ASP A 45 6.621 -4.445 -0.787 1.00 0.00 O ATOM 751 OD2 ASP A 45 4.693 -5.427 -0.952 1.00 0.00 O ATOM 0 H ASP A 45 2.886 -5.112 1.306 1.00 0.00 H new ATOM 0 HA ASP A 45 5.602 -4.704 2.211 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.845 -3.290 0.173 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.450 -2.719 0.583 1.00 0.00 H new ATOM 756 N ILE A 46 3.159 -3.016 3.351 1.00 0.00 N ATOM 757 CA ILE A 46 2.751 -1.945 4.212 1.00 0.00 C ATOM 758 C ILE A 46 3.346 -2.136 5.596 1.00 0.00 C ATOM 759 O ILE A 46 3.297 -3.228 6.171 1.00 0.00 O ATOM 760 CB ILE A 46 1.201 -1.805 4.286 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.613 -1.664 2.878 1.00 0.00 C ATOM 762 CG2 ILE A 46 0.810 -0.597 5.123 1.00 0.00 C ATOM 763 CD1 ILE A 46 -0.903 -1.605 2.840 1.00 0.00 C ATOM 0 H ILE A 46 2.433 -3.705 3.154 1.00 0.00 H new ATOM 0 HA ILE A 46 3.129 -1.015 3.787 1.00 0.00 H new ATOM 0 HB ILE A 46 0.801 -2.704 4.755 1.00 0.00 H new ATOM 0 HG12 ILE A 46 1.012 -0.760 2.419 1.00 0.00 H new ATOM 0 HG13 ILE A 46 0.948 -2.505 2.271 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.276 -0.518 5.162 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.202 -0.712 6.134 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.224 0.306 4.674 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.237 -1.505 1.807 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.314 -2.520 3.268 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.248 -0.748 3.418 1.00 0.00 H new ATOM 775 N TYR A 47 3.972 -1.100 6.081 1.00 0.00 N ATOM 776 CA TYR A 47 4.557 -1.090 7.408 1.00 0.00 C ATOM 777 C TYR A 47 3.480 -0.758 8.430 1.00 0.00 C ATOM 778 O TYR A 47 3.559 -1.127 9.590 1.00 0.00 O ATOM 779 CB TYR A 47 5.691 -0.064 7.476 1.00 0.00 C ATOM 780 CG TYR A 47 7.040 -0.586 7.056 1.00 0.00 C ATOM 781 CD1 TYR A 47 7.744 0.022 6.031 1.00 0.00 C ATOM 782 CD2 TYR A 47 7.612 -1.682 7.680 1.00 0.00 C ATOM 783 CE1 TYR A 47 8.977 -0.446 5.637 1.00 0.00 C ATOM 784 CE2 TYR A 47 8.848 -2.154 7.293 1.00 0.00 C ATOM 785 CZ TYR A 47 9.524 -1.534 6.271 1.00 0.00 C ATOM 786 OH TYR A 47 10.751 -2.006 5.875 1.00 0.00 O ATOM 0 H TYR A 47 4.096 -0.227 5.568 1.00 0.00 H new ATOM 0 HA TYR A 47 4.970 -2.074 7.630 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.432 0.785 6.843 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.763 0.310 8.497 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.318 0.879 5.531 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.082 -2.174 8.482 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.511 0.040 4.834 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.283 -3.008 7.791 1.00 0.00 H new ATOM 0 HH TYR A 47 10.997 -2.779 6.424 1.00 0.00 H new