USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=9 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 X(o=0,f=0.17) USER MOD Set 1.2: A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 1.11 K(o=1.1,f=-0.005) USER MOD Single : A 13 MET CE :methyl 138:sc= -0.871 (180deg=-3.05!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -70:sc= 1.36 USER MOD Single : A 20 SER OG : rot 180:sc= 0.104 USER MOD Single : A 31 LYS NZ :NH3+ 157:sc= -0.0841 (180deg=-0.563) USER MOD Single : A 33 MET CE :methyl -101:sc= -0.0266 (180deg=-0.87) USER MOD Single : A 34 LYS NZ :NH3+ -155:sc= 1.23 (180deg=0.779) USER MOD Single : A 37 GLN : amide:sc= -2.94! C(o=-2.9!,f=-7.8!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 ASN : amide:sc= -0.0962 X(o=-0.096,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -3.089 -6.090 -3.299 1.00 0.00 N ATOM 32 CA ASN A 2 -2.508 -4.903 -3.894 1.00 0.00 C ATOM 33 C ASN A 2 -3.326 -3.660 -3.607 1.00 0.00 C ATOM 34 O ASN A 2 -4.564 -3.699 -3.525 1.00 0.00 O ATOM 35 CB ASN A 2 -2.272 -5.059 -5.408 1.00 0.00 C ATOM 36 CG ASN A 2 -1.071 -5.944 -5.738 1.00 0.00 C ATOM 37 OD1 ASN A 2 -1.206 -7.160 -5.898 1.00 0.00 O ATOM 38 ND2 ASN A 2 0.096 -5.351 -5.856 1.00 0.00 N ATOM 0 HA ASN A 2 -1.534 -4.779 -3.420 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.165 -5.482 -5.867 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.123 -4.074 -5.850 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.925 -5.898 -6.086 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.172 -4.343 -5.717 1.00 0.00 H new ATOM 45 N ARG A 3 -2.627 -2.588 -3.420 1.00 0.00 N ATOM 46 CA ARG A 3 -3.165 -1.288 -3.160 1.00 0.00 C ATOM 47 C ARG A 3 -2.450 -0.324 -4.109 1.00 0.00 C ATOM 48 O ARG A 3 -1.335 -0.625 -4.566 1.00 0.00 O ATOM 49 CB ARG A 3 -2.842 -0.908 -1.713 1.00 0.00 C ATOM 50 CG ARG A 3 -3.662 0.232 -1.145 1.00 0.00 C ATOM 51 CD ARG A 3 -4.981 -0.256 -0.600 1.00 0.00 C ATOM 52 NE ARG A 3 -5.871 0.868 -0.279 1.00 0.00 N ATOM 53 CZ ARG A 3 -6.173 1.309 0.952 1.00 0.00 C ATOM 54 NH1 ARG A 3 -5.790 0.642 2.038 1.00 0.00 N ATOM 55 NH2 ARG A 3 -6.910 2.393 1.069 1.00 0.00 N ATOM 0 H ARG A 3 -1.607 -2.594 -3.446 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.245 -1.257 -3.307 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.986 -1.786 -1.083 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.787 -0.641 -1.652 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.100 0.727 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -3.840 0.976 -1.922 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.461 -0.907 -1.331 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.809 -0.854 0.295 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.299 1.358 -1.064 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.256 -0.222 1.944 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.030 0.995 2.964 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.239 2.879 0.234 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.153 2.747 1.994 1.00 0.00 H new ATOM 69 N LEU A 4 -3.057 0.800 -4.409 1.00 0.00 N ATOM 70 CA LEU A 4 -2.453 1.771 -5.302 1.00 0.00 C ATOM 71 C LEU A 4 -2.188 3.054 -4.554 1.00 0.00 C ATOM 72 O LEU A 4 -3.071 3.563 -3.846 1.00 0.00 O ATOM 73 CB LEU A 4 -3.366 2.060 -6.502 1.00 0.00 C ATOM 74 CG LEU A 4 -3.639 0.893 -7.460 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.665 1.297 -8.498 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.358 0.444 -8.142 1.00 0.00 C ATOM 0 H LEU A 4 -3.972 1.069 -4.048 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.515 1.356 -5.672 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.323 2.419 -6.122 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.925 2.875 -7.076 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.031 0.059 -6.878 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.850 0.460 -9.172 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.595 1.576 -8.002 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.290 2.146 -9.069 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.576 -0.384 -8.816 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.938 1.274 -8.710 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.639 0.120 -7.389 1.00 0.00 H new ATOM 88 N GLY A 5 -0.992 3.558 -4.674 1.00 0.00 N ATOM 89 CA GLY A 5 -0.674 4.799 -4.048 1.00 0.00 C ATOM 90 C GLY A 5 0.438 5.489 -4.737 1.00 0.00 C ATOM 91 O GLY A 5 1.248 4.860 -5.400 1.00 0.00 O ATOM 0 H GLY A 5 -0.229 3.128 -5.197 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.555 5.441 -4.045 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.404 4.623 -3.007 1.00 0.00 H new ATOM 95 N ILE A 6 0.482 6.763 -4.578 1.00 0.00 N ATOM 96 CA ILE A 6 1.480 7.594 -5.185 1.00 0.00 C ATOM 97 C ILE A 6 2.584 7.813 -4.194 1.00 0.00 C ATOM 98 O ILE A 6 2.310 8.103 -3.029 1.00 0.00 O ATOM 99 CB ILE A 6 0.877 8.969 -5.579 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.375 8.775 -6.440 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.903 9.830 -6.313 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.176 10.036 -6.639 1.00 0.00 C ATOM 0 H ILE A 6 -0.189 7.278 -4.008 1.00 0.00 H new ATOM 0 HA ILE A 6 1.857 7.105 -6.083 1.00 0.00 H new ATOM 0 HB ILE A 6 0.595 9.490 -4.664 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.078 8.386 -7.414 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.011 8.021 -5.976 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.453 10.787 -6.577 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.764 10.000 -5.667 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.225 9.318 -7.220 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.047 9.820 -7.258 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.504 10.415 -5.671 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.557 10.786 -7.132 1.00 0.00 H new ATOM 114 N ILE A 7 3.815 7.626 -4.626 1.00 0.00 N ATOM 115 CA ILE A 7 4.953 7.889 -3.781 1.00 0.00 C ATOM 116 C ILE A 7 4.997 9.377 -3.492 1.00 0.00 C ATOM 117 O ILE A 7 5.383 10.177 -4.341 1.00 0.00 O ATOM 118 CB ILE A 7 6.286 7.451 -4.432 1.00 0.00 C ATOM 119 CG1 ILE A 7 6.236 5.974 -4.865 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.454 7.684 -3.472 1.00 0.00 C ATOM 121 CD1 ILE A 7 5.980 5.003 -3.736 1.00 0.00 C ATOM 0 H ILE A 7 4.049 7.292 -5.561 1.00 0.00 H new ATOM 0 HA ILE A 7 4.839 7.310 -2.864 1.00 0.00 H new ATOM 0 HB ILE A 7 6.438 8.059 -5.324 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.455 5.854 -5.616 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.181 5.716 -5.344 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.384 7.370 -3.947 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.514 8.743 -3.222 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.298 7.105 -2.562 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.960 3.986 -4.128 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.774 5.091 -2.994 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.021 5.231 -3.270 1.00 0.00 H new ATOM 133 N TYR A 8 4.554 9.715 -2.329 1.00 0.00 N ATOM 134 CA TYR A 8 4.435 11.068 -1.885 1.00 0.00 C ATOM 135 C TYR A 8 5.768 11.545 -1.352 1.00 0.00 C ATOM 136 O TYR A 8 6.161 12.693 -1.567 1.00 0.00 O ATOM 137 CB TYR A 8 3.364 11.108 -0.787 1.00 0.00 C ATOM 138 CG TYR A 8 2.932 12.479 -0.329 1.00 0.00 C ATOM 139 CD1 TYR A 8 3.442 13.035 0.835 1.00 0.00 C ATOM 140 CD2 TYR A 8 1.991 13.200 -1.043 1.00 0.00 C ATOM 141 CE1 TYR A 8 3.024 14.273 1.274 1.00 0.00 C ATOM 142 CE2 TYR A 8 1.571 14.442 -0.615 1.00 0.00 C ATOM 143 CZ TYR A 8 2.090 14.974 0.544 1.00 0.00 C ATOM 144 OH TYR A 8 1.661 16.213 0.983 1.00 0.00 O ATOM 0 H TYR A 8 4.253 9.033 -1.633 1.00 0.00 H new ATOM 0 HA TYR A 8 4.146 11.724 -2.706 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.485 10.574 -1.146 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.739 10.560 0.078 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.178 12.489 1.406 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.579 12.783 -1.950 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.427 14.691 2.185 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.839 14.994 -1.186 1.00 0.00 H new ATOM 0 HH TYR A 8 1.002 16.573 0.353 1.00 0.00 H new ATOM 154 N GLU A 9 6.475 10.647 -0.694 1.00 0.00 N ATOM 155 CA GLU A 9 7.731 10.974 -0.061 1.00 0.00 C ATOM 156 C GLU A 9 8.503 9.685 0.217 1.00 0.00 C ATOM 157 O GLU A 9 7.923 8.589 0.172 1.00 0.00 O ATOM 158 CB GLU A 9 7.444 11.724 1.251 1.00 0.00 C ATOM 159 CG GLU A 9 8.619 12.467 1.846 1.00 0.00 C ATOM 160 CD GLU A 9 8.223 13.260 3.056 1.00 0.00 C ATOM 161 OE1 GLU A 9 7.854 12.660 4.087 1.00 0.00 O ATOM 162 OE2 GLU A 9 8.273 14.498 3.013 1.00 0.00 O ATOM 0 H GLU A 9 6.193 9.673 -0.585 1.00 0.00 H new ATOM 0 HA GLU A 9 8.332 11.609 -0.712 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.638 12.436 1.073 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.079 11.007 1.987 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.399 11.756 2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.043 13.135 1.097 1.00 0.00 H new ATOM 169 N ILE A 10 9.781 9.810 0.491 1.00 0.00 N ATOM 170 CA ILE A 10 10.645 8.686 0.787 1.00 0.00 C ATOM 171 C ILE A 10 11.299 8.917 2.154 1.00 0.00 C ATOM 172 O ILE A 10 11.692 10.039 2.475 1.00 0.00 O ATOM 173 CB ILE A 10 11.761 8.538 -0.304 1.00 0.00 C ATOM 174 CG1 ILE A 10 11.165 8.182 -1.681 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.811 7.509 0.104 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.547 6.798 -1.764 1.00 0.00 C ATOM 0 H ILE A 10 10.260 10.710 0.515 1.00 0.00 H new ATOM 0 HA ILE A 10 10.050 7.773 0.796 1.00 0.00 H new ATOM 0 HB ILE A 10 12.252 9.508 -0.388 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.405 8.921 -1.935 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.950 8.261 -2.433 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.568 7.433 -0.676 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.281 7.819 1.037 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.335 6.538 0.243 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.154 6.635 -2.767 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.306 6.047 -1.545 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.737 6.717 -1.039 1.00 0.00 H new ATOM 188 N GLN A 11 11.364 7.888 2.958 1.00 0.00 N ATOM 189 CA GLN A 11 12.025 7.943 4.241 1.00 0.00 C ATOM 190 C GLN A 11 13.037 6.824 4.323 1.00 0.00 C ATOM 191 O GLN A 11 12.780 5.784 4.934 1.00 0.00 O ATOM 192 CB GLN A 11 11.034 7.841 5.406 1.00 0.00 C ATOM 193 CG GLN A 11 10.756 9.162 6.086 1.00 0.00 C ATOM 194 CD GLN A 11 9.528 9.857 5.555 1.00 0.00 C ATOM 195 OE1 GLN A 11 8.430 9.684 6.087 1.00 0.00 O ATOM 196 NE2 GLN A 11 9.683 10.616 4.507 1.00 0.00 N ATOM 0 H GLN A 11 10.957 6.978 2.741 1.00 0.00 H new ATOM 0 HA GLN A 11 12.522 8.910 4.326 1.00 0.00 H new ATOM 0 HB2 GLN A 11 10.095 7.428 5.037 1.00 0.00 H new ATOM 0 HB3 GLN A 11 11.424 7.139 6.143 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.636 8.994 7.156 1.00 0.00 H new ATOM 0 HG3 GLN A 11 11.619 9.816 5.961 1.00 0.00 H new ATOM 0 HE21 GLN A 11 10.609 10.734 4.095 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.879 11.092 4.099 1.00 0.00 H new ATOM 205 N GLY A 12 14.158 7.016 3.665 1.00 0.00 N ATOM 206 CA GLY A 12 15.197 6.004 3.635 1.00 0.00 C ATOM 207 C GLY A 12 14.743 4.745 2.917 1.00 0.00 C ATOM 208 O GLY A 12 14.619 4.726 1.686 1.00 0.00 O ATOM 0 H GLY A 12 14.376 7.864 3.142 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.081 6.406 3.139 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.490 5.754 4.655 1.00 0.00 H new ATOM 212 N MET A 13 14.456 3.711 3.681 1.00 0.00 N ATOM 213 CA MET A 13 14.000 2.445 3.132 1.00 0.00 C ATOM 214 C MET A 13 12.490 2.336 3.233 1.00 0.00 C ATOM 215 O MET A 13 11.898 1.297 2.907 1.00 0.00 O ATOM 216 CB MET A 13 14.674 1.250 3.820 1.00 0.00 C ATOM 217 CG MET A 13 16.154 1.047 3.474 1.00 0.00 C ATOM 218 SD MET A 13 16.435 0.157 1.909 1.00 0.00 S ATOM 219 CE MET A 13 16.255 1.461 0.688 1.00 0.00 C ATOM 0 H MET A 13 14.531 3.722 4.698 1.00 0.00 H new ATOM 0 HA MET A 13 14.285 2.421 2.080 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.583 1.374 4.899 1.00 0.00 H new ATOM 0 HB3 MET A 13 14.128 0.344 3.556 1.00 0.00 H new ATOM 0 HG2 MET A 13 16.640 2.021 3.418 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.634 0.497 4.284 1.00 0.00 H new ATOM 0 HE1 MET A 13 17.029 1.356 -0.073 1.00 0.00 H new ATOM 0 HE2 MET A 13 15.273 1.388 0.220 1.00 0.00 H new ATOM 0 HE3 MET A 13 16.354 2.431 1.175 1.00 0.00 H new ATOM 229 N LYS A 14 11.870 3.401 3.680 1.00 0.00 N ATOM 230 CA LYS A 14 10.429 3.479 3.779 1.00 0.00 C ATOM 231 C LYS A 14 9.926 4.463 2.732 1.00 0.00 C ATOM 232 O LYS A 14 10.679 5.330 2.273 1.00 0.00 O ATOM 233 CB LYS A 14 10.005 3.968 5.169 1.00 0.00 C ATOM 234 CG LYS A 14 10.638 3.218 6.326 1.00 0.00 C ATOM 235 CD LYS A 14 10.178 3.780 7.655 1.00 0.00 C ATOM 236 CE LYS A 14 10.883 3.107 8.821 1.00 0.00 C ATOM 237 NZ LYS A 14 10.458 3.670 10.116 1.00 0.00 N ATOM 0 H LYS A 14 12.353 4.245 3.988 1.00 0.00 H new ATOM 0 HA LYS A 14 10.006 2.488 3.616 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.255 5.025 5.259 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.921 3.889 5.252 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.378 2.161 6.265 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.724 3.284 6.256 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.370 4.853 7.683 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.101 3.646 7.754 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.674 2.037 8.804 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.961 3.223 8.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.961 3.185 10.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.680 4.686 10.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.433 3.536 10.233 1.00 0.00 H new ATOM 251 N ALA A 15 8.697 4.330 2.349 1.00 0.00 N ATOM 252 CA ALA A 15 8.095 5.216 1.396 1.00 0.00 C ATOM 253 C ALA A 15 6.715 5.591 1.867 1.00 0.00 C ATOM 254 O ALA A 15 6.017 4.773 2.465 1.00 0.00 O ATOM 255 CB ALA A 15 8.024 4.560 0.022 1.00 0.00 C ATOM 0 H ALA A 15 8.074 3.598 2.690 1.00 0.00 H new ATOM 0 HA ALA A 15 8.706 6.115 1.310 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.564 5.249 -0.687 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.030 4.311 -0.315 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.427 3.650 0.084 1.00 0.00 H new ATOM 261 N VAL A 16 6.338 6.811 1.625 1.00 0.00 N ATOM 262 CA VAL A 16 5.029 7.291 1.983 1.00 0.00 C ATOM 263 C VAL A 16 4.183 7.272 0.742 1.00 0.00 C ATOM 264 O VAL A 16 4.487 7.972 -0.230 1.00 0.00 O ATOM 265 CB VAL A 16 5.058 8.749 2.542 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.649 9.240 2.863 1.00 0.00 C ATOM 267 CG2 VAL A 16 5.922 8.845 3.779 1.00 0.00 C ATOM 0 H VAL A 16 6.930 7.507 1.172 1.00 0.00 H new ATOM 0 HA VAL A 16 4.630 6.648 2.768 1.00 0.00 H new ATOM 0 HB VAL A 16 5.486 9.383 1.766 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.698 10.258 3.251 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.043 9.225 1.957 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.198 8.588 3.611 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.922 9.872 4.144 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.526 8.185 4.551 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.942 8.547 3.535 1.00 0.00 H new ATOM 277 N VAL A 17 3.176 6.463 0.736 1.00 0.00 N ATOM 278 CA VAL A 17 2.290 6.412 -0.385 1.00 0.00 C ATOM 279 C VAL A 17 0.985 7.061 -0.064 1.00 0.00 C ATOM 280 O VAL A 17 0.370 6.788 0.971 1.00 0.00 O ATOM 281 CB VAL A 17 2.022 4.990 -0.928 1.00 0.00 C ATOM 282 CG1 VAL A 17 3.132 4.526 -1.835 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.757 3.992 0.188 1.00 0.00 C ATOM 0 H VAL A 17 2.943 5.825 1.497 1.00 0.00 H new ATOM 0 HA VAL A 17 2.810 6.958 -1.172 1.00 0.00 H new ATOM 0 HB VAL A 17 1.112 5.045 -1.526 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.910 3.523 -2.198 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.219 5.207 -2.682 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.072 4.512 -1.283 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.574 3.007 -0.241 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.623 3.945 0.848 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.883 4.307 0.758 1.00 0.00 H new ATOM 293 N LEU A 18 0.589 7.930 -0.917 1.00 0.00 N ATOM 294 CA LEU A 18 -0.679 8.541 -0.835 1.00 0.00 C ATOM 295 C LEU A 18 -1.568 7.738 -1.732 1.00 0.00 C ATOM 296 O LEU A 18 -1.423 7.787 -2.951 1.00 0.00 O ATOM 297 CB LEU A 18 -0.594 9.993 -1.302 1.00 0.00 C ATOM 298 CG LEU A 18 -1.919 10.755 -1.423 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.653 10.801 -0.092 1.00 0.00 C ATOM 300 CD2 LEU A 18 -1.670 12.155 -1.951 1.00 0.00 C ATOM 0 H LEU A 18 1.152 8.242 -1.709 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.061 8.562 0.186 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.049 10.536 -0.610 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.102 10.010 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.555 10.223 -2.130 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.588 11.348 -0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.866 9.785 0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.031 11.303 0.649 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.618 12.687 -2.033 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.012 12.690 -1.267 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.201 12.095 -2.933 1.00 0.00 H new ATOM 312 N THR A 19 -2.405 6.937 -1.142 1.00 0.00 N ATOM 313 CA THR A 19 -3.268 6.079 -1.898 1.00 0.00 C ATOM 314 C THR A 19 -4.262 6.887 -2.703 1.00 0.00 C ATOM 315 O THR A 19 -4.527 8.060 -2.388 1.00 0.00 O ATOM 316 CB THR A 19 -4.010 5.080 -0.990 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.607 5.779 0.103 1.00 0.00 O ATOM 318 CG2 THR A 19 -3.050 4.034 -0.455 1.00 0.00 C ATOM 0 H THR A 19 -2.509 6.860 -0.130 1.00 0.00 H new ATOM 0 HA THR A 19 -2.639 5.511 -2.584 1.00 0.00 H new ATOM 0 HB THR A 19 -4.783 4.582 -1.576 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.906 6.096 0.711 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.591 3.337 0.184 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.603 3.491 -1.288 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.265 4.522 0.123 1.00 0.00 H new ATOM 326 N SER A 20 -4.836 6.266 -3.695 1.00 0.00 N ATOM 327 CA SER A 20 -5.809 6.880 -4.566 1.00 0.00 C ATOM 328 C SER A 20 -7.081 7.298 -3.788 1.00 0.00 C ATOM 329 O SER A 20 -7.899 8.094 -4.272 1.00 0.00 O ATOM 330 CB SER A 20 -6.123 5.864 -5.644 1.00 0.00 C ATOM 331 OG SER A 20 -6.225 4.578 -5.055 1.00 0.00 O ATOM 0 H SER A 20 -4.638 5.293 -3.929 1.00 0.00 H new ATOM 0 HA SER A 20 -5.415 7.798 -5.003 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.056 6.123 -6.145 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.342 5.869 -6.404 1.00 0.00 H new ATOM 0 HG SER A 20 -6.430 3.916 -5.748 1.00 0.00 H new ATOM 337 N GLU A 21 -7.205 6.769 -2.577 1.00 0.00 N ATOM 338 CA GLU A 21 -8.313 7.033 -1.684 1.00 0.00 C ATOM 339 C GLU A 21 -7.936 8.122 -0.664 1.00 0.00 C ATOM 340 O GLU A 21 -8.695 8.416 0.266 1.00 0.00 O ATOM 341 CB GLU A 21 -8.686 5.743 -0.973 1.00 0.00 C ATOM 342 CG GLU A 21 -9.009 4.610 -1.932 1.00 0.00 C ATOM 343 CD GLU A 21 -8.793 3.266 -1.318 1.00 0.00 C ATOM 344 OE1 GLU A 21 -7.739 2.636 -1.572 1.00 0.00 O ATOM 345 OE2 GLU A 21 -9.654 2.799 -0.545 1.00 0.00 O ATOM 0 H GLU A 21 -6.516 6.128 -2.184 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.167 7.394 -2.257 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.863 5.440 -0.325 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.547 5.925 -0.330 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.046 4.696 -2.256 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.388 4.704 -2.823 1.00 0.00 H new ATOM 352 N GLY A 22 -6.754 8.696 -0.824 1.00 0.00 N ATOM 353 CA GLY A 22 -6.330 9.792 0.024 1.00 0.00 C ATOM 354 C GLY A 22 -5.870 9.363 1.409 1.00 0.00 C ATOM 355 O GLY A 22 -6.085 10.074 2.383 1.00 0.00 O ATOM 0 H GLY A 22 -6.074 8.420 -1.533 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.517 10.325 -0.469 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.155 10.496 0.129 1.00 0.00 H new ATOM 359 N GLU A 23 -5.281 8.203 1.513 1.00 0.00 N ATOM 360 CA GLU A 23 -4.738 7.737 2.788 1.00 0.00 C ATOM 361 C GLU A 23 -3.224 7.600 2.655 1.00 0.00 C ATOM 362 O GLU A 23 -2.748 7.047 1.650 1.00 0.00 O ATOM 363 CB GLU A 23 -5.353 6.384 3.182 1.00 0.00 C ATOM 364 CG GLU A 23 -6.873 6.334 3.116 1.00 0.00 C ATOM 365 CD GLU A 23 -7.434 5.056 3.688 1.00 0.00 C ATOM 366 OE1 GLU A 23 -7.740 4.118 2.918 1.00 0.00 O ATOM 367 OE2 GLU A 23 -7.569 4.953 4.918 1.00 0.00 O ATOM 0 H GLU A 23 -5.158 7.553 0.737 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.983 8.459 3.567 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.949 5.612 2.527 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.038 6.139 4.196 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.285 7.184 3.660 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.192 6.435 2.079 1.00 0.00 H new ATOM 374 N PHE A 24 -2.472 8.102 3.618 1.00 0.00 N ATOM 375 CA PHE A 24 -1.021 7.991 3.575 1.00 0.00 C ATOM 376 C PHE A 24 -0.588 6.741 4.312 1.00 0.00 C ATOM 377 O PHE A 24 -0.892 6.566 5.498 1.00 0.00 O ATOM 378 CB PHE A 24 -0.311 9.208 4.195 1.00 0.00 C ATOM 379 CG PHE A 24 -0.584 10.535 3.534 1.00 0.00 C ATOM 380 CD1 PHE A 24 0.278 11.027 2.570 1.00 0.00 C ATOM 381 CD2 PHE A 24 -1.683 11.302 3.894 1.00 0.00 C ATOM 382 CE1 PHE A 24 0.048 12.249 1.977 1.00 0.00 C ATOM 383 CE2 PHE A 24 -1.919 12.524 3.300 1.00 0.00 C ATOM 384 CZ PHE A 24 -1.050 12.999 2.342 1.00 0.00 C ATOM 0 H PHE A 24 -2.838 8.589 4.437 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.736 7.944 2.524 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.602 9.279 5.243 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.764 9.027 4.174 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.141 10.446 2.279 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.363 10.937 4.650 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.729 12.620 1.225 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.782 13.107 3.585 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.229 13.958 1.878 1.00 0.00 H new ATOM 394 N LEU A 25 0.085 5.874 3.619 1.00 0.00 N ATOM 395 CA LEU A 25 0.574 4.640 4.191 1.00 0.00 C ATOM 396 C LEU A 25 2.083 4.626 4.123 1.00 0.00 C ATOM 397 O LEU A 25 2.668 5.162 3.175 1.00 0.00 O ATOM 398 CB LEU A 25 0.031 3.420 3.423 1.00 0.00 C ATOM 399 CG LEU A 25 -1.391 2.923 3.741 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.454 3.924 3.318 1.00 0.00 C ATOM 401 CD2 LEU A 25 -1.621 1.600 3.051 1.00 0.00 C ATOM 0 H LEU A 25 0.316 5.996 2.633 1.00 0.00 H new ATOM 0 HA LEU A 25 0.235 4.582 5.225 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.070 3.654 2.359 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.717 2.590 3.592 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.474 2.803 4.821 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.441 3.531 3.562 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.298 4.865 3.845 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.386 4.094 2.244 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.627 1.244 3.273 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.511 1.727 1.974 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.892 0.872 3.407 1.00 0.00 H new ATOM 413 N ILE A 26 2.713 4.039 5.110 1.00 0.00 N ATOM 414 CA ILE A 26 4.147 3.909 5.122 1.00 0.00 C ATOM 415 C ILE A 26 4.473 2.512 4.665 1.00 0.00 C ATOM 416 O ILE A 26 4.129 1.528 5.332 1.00 0.00 O ATOM 417 CB ILE A 26 4.759 4.133 6.533 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.183 5.404 7.203 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.287 4.207 6.446 1.00 0.00 C ATOM 420 CD1 ILE A 26 4.499 6.703 6.479 1.00 0.00 C ATOM 0 H ILE A 26 2.247 3.639 5.925 1.00 0.00 H new ATOM 0 HA ILE A 26 4.571 4.671 4.467 1.00 0.00 H new ATOM 0 HB ILE A 26 4.487 3.282 7.157 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.101 5.300 7.278 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.568 5.468 8.221 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.701 4.364 7.442 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.674 3.274 6.035 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.575 5.035 5.799 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.055 7.539 7.020 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.579 6.837 6.427 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.089 6.666 5.470 1.00 0.00 H new ATOM 432 N ILE A 27 5.084 2.406 3.539 1.00 0.00 N ATOM 433 CA ILE A 27 5.377 1.125 2.985 1.00 0.00 C ATOM 434 C ILE A 27 6.858 0.948 2.805 1.00 0.00 C ATOM 435 O ILE A 27 7.637 1.890 2.981 1.00 0.00 O ATOM 436 CB ILE A 27 4.668 0.894 1.623 1.00 0.00 C ATOM 437 CG1 ILE A 27 5.136 1.917 0.583 1.00 0.00 C ATOM 438 CG2 ILE A 27 3.155 0.947 1.791 1.00 0.00 C ATOM 439 CD1 ILE A 27 4.787 1.547 -0.833 1.00 0.00 C ATOM 0 H ILE A 27 5.395 3.197 2.976 1.00 0.00 H new ATOM 0 HA ILE A 27 5.000 0.389 3.694 1.00 0.00 H new ATOM 0 HB ILE A 27 4.938 -0.099 1.263 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.693 2.886 0.815 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.217 2.033 0.662 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.676 0.783 0.826 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.839 0.172 2.489 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.866 1.924 2.178 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.151 2.319 -1.511 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.252 0.594 -1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.705 1.460 -0.930 1.00 0.00 H new ATOM 451 N ARG A 28 7.234 -0.254 2.499 1.00 0.00 N ATOM 452 CA ARG A 28 8.583 -0.594 2.183 1.00 0.00 C ATOM 453 C ARG A 28 8.939 0.046 0.880 1.00 0.00 C ATOM 454 O ARG A 28 8.203 -0.073 -0.107 1.00 0.00 O ATOM 455 CB ARG A 28 8.740 -2.097 2.024 1.00 0.00 C ATOM 456 CG ARG A 28 8.321 -2.928 3.216 1.00 0.00 C ATOM 457 CD ARG A 28 8.496 -4.404 2.916 1.00 0.00 C ATOM 458 NE ARG A 28 8.004 -4.760 1.572 1.00 0.00 N ATOM 459 CZ ARG A 28 8.229 -5.913 0.955 1.00 0.00 C ATOM 460 NH1 ARG A 28 8.977 -6.855 1.530 1.00 0.00 N ATOM 461 NH2 ARG A 28 7.733 -6.102 -0.249 1.00 0.00 N ATOM 0 H ARG A 28 6.593 -1.046 2.461 1.00 0.00 H new ATOM 0 HA ARG A 28 9.229 -0.249 2.990 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.158 -2.415 1.159 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.785 -2.314 1.802 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.917 -2.654 4.087 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.280 -2.721 3.464 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.551 -4.667 2.997 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.963 -4.991 3.664 1.00 0.00 H new ATOM 0 HE ARG A 28 7.446 -4.064 1.077 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.382 -6.693 2.452 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.144 -7.738 1.048 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.184 -5.367 -0.695 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.898 -6.983 -0.736 1.00 0.00 H new ATOM 475 N ARG A 29 10.017 0.736 0.863 1.00 0.00 N ATOM 476 CA ARG A 29 10.472 1.322 -0.334 1.00 0.00 C ATOM 477 C ARG A 29 11.226 0.283 -1.124 1.00 0.00 C ATOM 478 O ARG A 29 12.211 -0.308 -0.638 1.00 0.00 O ATOM 479 CB ARG A 29 11.357 2.515 -0.050 1.00 0.00 C ATOM 480 CG ARG A 29 11.918 3.167 -1.284 1.00 0.00 C ATOM 481 CD ARG A 29 13.274 3.712 -0.995 1.00 0.00 C ATOM 482 NE ARG A 29 13.880 4.374 -2.143 1.00 0.00 N ATOM 483 CZ ARG A 29 14.832 5.311 -2.064 1.00 0.00 C ATOM 484 NH1 ARG A 29 15.350 5.648 -0.876 1.00 0.00 N ATOM 485 NH2 ARG A 29 15.280 5.890 -3.169 1.00 0.00 N ATOM 0 H ARG A 29 10.606 0.909 1.678 1.00 0.00 H new ATOM 0 HA ARG A 29 9.617 1.677 -0.910 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.785 3.254 0.511 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.182 2.199 0.589 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.973 2.442 -2.096 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.257 3.968 -1.616 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.206 4.420 -0.169 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.923 2.900 -0.667 1.00 0.00 H new ATOM 0 HE ARG A 29 13.556 4.104 -3.072 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.019 5.190 -0.027 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.076 6.363 -0.820 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.899 5.621 -4.076 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.006 6.605 -3.112 1.00 0.00 H new ATOM 499 N ARG A 30 10.752 0.045 -2.301 1.00 0.00 N ATOM 500 CA ARG A 30 11.380 -0.857 -3.211 1.00 0.00 C ATOM 501 C ARG A 30 12.375 -0.021 -3.997 1.00 0.00 C ATOM 502 O ARG A 30 12.390 1.209 -3.854 1.00 0.00 O ATOM 503 CB ARG A 30 10.343 -1.526 -4.142 1.00 0.00 C ATOM 504 CG ARG A 30 9.216 -2.286 -3.423 1.00 0.00 C ATOM 505 CD ARG A 30 8.225 -2.871 -4.430 1.00 0.00 C ATOM 506 NE ARG A 30 7.060 -3.552 -3.805 1.00 0.00 N ATOM 507 CZ ARG A 30 6.094 -4.200 -4.502 1.00 0.00 C ATOM 508 NH1 ARG A 30 6.167 -4.280 -5.834 1.00 0.00 N ATOM 509 NH2 ARG A 30 5.075 -4.759 -3.867 1.00 0.00 N ATOM 0 H ARG A 30 9.903 0.478 -2.665 1.00 0.00 H new ATOM 0 HA ARG A 30 11.876 -1.673 -2.686 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.897 -0.758 -4.774 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.864 -2.219 -4.802 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.640 -3.087 -2.817 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.695 -1.613 -2.742 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.862 -2.070 -5.075 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.749 -3.582 -5.069 1.00 0.00 H new ATOM 0 HE ARG A 30 6.983 -3.530 -2.788 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.950 -3.853 -6.328 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.439 -4.768 -6.356 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.015 -4.703 -2.850 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.350 -5.246 -4.395 1.00 0.00 H new ATOM 523 N LYS A 31 13.166 -0.621 -4.823 1.00 0.00 N ATOM 524 CA LYS A 31 14.221 0.128 -5.480 1.00 0.00 C ATOM 525 C LYS A 31 13.728 0.970 -6.644 1.00 0.00 C ATOM 526 O LYS A 31 14.375 1.948 -7.025 1.00 0.00 O ATOM 527 CB LYS A 31 15.371 -0.778 -5.866 1.00 0.00 C ATOM 528 CG LYS A 31 16.037 -1.380 -4.653 1.00 0.00 C ATOM 529 CD LYS A 31 17.003 -2.472 -5.019 1.00 0.00 C ATOM 530 CE LYS A 31 17.365 -3.283 -3.793 1.00 0.00 C ATOM 531 NZ LYS A 31 16.202 -4.048 -3.269 1.00 0.00 N ATOM 0 H LYS A 31 13.116 -1.610 -5.066 1.00 0.00 H new ATOM 0 HA LYS A 31 14.596 0.846 -4.751 1.00 0.00 H new ATOM 0 HB2 LYS A 31 15.005 -1.575 -6.514 1.00 0.00 H new ATOM 0 HB3 LYS A 31 16.104 -0.211 -6.440 1.00 0.00 H new ATOM 0 HG2 LYS A 31 16.565 -0.599 -4.105 1.00 0.00 H new ATOM 0 HG3 LYS A 31 15.276 -1.780 -3.984 1.00 0.00 H new ATOM 0 HD2 LYS A 31 16.561 -3.120 -5.775 1.00 0.00 H new ATOM 0 HD3 LYS A 31 17.903 -2.040 -5.457 1.00 0.00 H new ATOM 0 HE2 LYS A 31 18.172 -3.973 -4.040 1.00 0.00 H new ATOM 0 HE3 LYS A 31 17.741 -2.618 -3.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 16.542 -4.857 -2.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 15.623 -3.430 -2.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 15.627 -4.393 -4.064 1.00 0.00 H new ATOM 545 N ASP A 32 12.572 0.645 -7.168 1.00 0.00 N ATOM 546 CA ASP A 32 12.016 1.399 -8.297 1.00 0.00 C ATOM 547 C ASP A 32 11.104 2.528 -7.809 1.00 0.00 C ATOM 548 O ASP A 32 10.389 3.155 -8.585 1.00 0.00 O ATOM 549 CB ASP A 32 11.246 0.480 -9.249 1.00 0.00 C ATOM 550 CG ASP A 32 11.259 0.997 -10.669 1.00 0.00 C ATOM 551 OD1 ASP A 32 10.335 1.732 -11.073 1.00 0.00 O ATOM 552 OD2 ASP A 32 12.214 0.691 -11.407 1.00 0.00 O ATOM 0 H ASP A 32 11.991 -0.128 -6.844 1.00 0.00 H new ATOM 0 HA ASP A 32 12.853 1.838 -8.840 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.684 -0.518 -9.223 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.215 0.385 -8.907 1.00 0.00 H new ATOM 557 N MET A 33 11.138 2.785 -6.519 1.00 0.00 N ATOM 558 CA MET A 33 10.325 3.826 -5.916 1.00 0.00 C ATOM 559 C MET A 33 10.807 5.206 -6.315 1.00 0.00 C ATOM 560 O MET A 33 11.877 5.654 -5.885 1.00 0.00 O ATOM 561 CB MET A 33 10.327 3.711 -4.394 1.00 0.00 C ATOM 562 CG MET A 33 9.051 3.150 -3.806 1.00 0.00 C ATOM 563 SD MET A 33 8.717 1.469 -4.345 1.00 0.00 S ATOM 564 CE MET A 33 7.201 1.118 -3.465 1.00 0.00 C ATOM 0 H MET A 33 11.728 2.281 -5.857 1.00 0.00 H new ATOM 0 HA MET A 33 9.308 3.689 -6.284 1.00 0.00 H new ATOM 0 HB2 MET A 33 11.161 3.078 -4.091 1.00 0.00 H new ATOM 0 HB3 MET A 33 10.505 4.698 -3.968 1.00 0.00 H new ATOM 0 HG2 MET A 33 9.117 3.172 -2.718 1.00 0.00 H new ATOM 0 HG3 MET A 33 8.215 3.790 -4.087 1.00 0.00 H new ATOM 0 HE1 MET A 33 7.422 0.512 -2.587 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.737 2.053 -3.153 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.518 0.575 -4.118 1.00 0.00 H new ATOM 574 N LYS A 34 10.054 5.849 -7.157 1.00 0.00 N ATOM 575 CA LYS A 34 10.330 7.191 -7.548 1.00 0.00 C ATOM 576 C LYS A 34 9.190 8.058 -7.081 1.00 0.00 C ATOM 577 O LYS A 34 8.025 7.665 -7.193 1.00 0.00 O ATOM 578 CB LYS A 34 10.510 7.302 -9.058 1.00 0.00 C ATOM 579 CG LYS A 34 11.908 6.939 -9.567 1.00 0.00 C ATOM 580 CD LYS A 34 12.000 5.506 -10.090 1.00 0.00 C ATOM 581 CE LYS A 34 11.228 5.333 -11.395 1.00 0.00 C ATOM 582 NZ LYS A 34 11.405 3.990 -11.987 1.00 0.00 N ATOM 0 H LYS A 34 9.224 5.449 -7.594 1.00 0.00 H new ATOM 0 HA LYS A 34 11.264 7.520 -7.093 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.782 6.654 -9.545 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.282 8.323 -9.363 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.189 7.629 -10.363 1.00 0.00 H new ATOM 0 HG3 LYS A 34 12.628 7.072 -8.760 1.00 0.00 H new ATOM 0 HD2 LYS A 34 13.046 5.242 -10.248 1.00 0.00 H new ATOM 0 HD3 LYS A 34 11.607 4.819 -9.341 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.168 5.508 -11.212 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.557 6.087 -12.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 11.244 4.039 -13.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 12.372 3.655 -11.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 10.724 3.330 -11.561 1.00 0.00 H new ATOM 596 N VAL A 35 9.509 9.205 -6.557 1.00 0.00 N ATOM 597 CA VAL A 35 8.524 10.110 -6.002 1.00 0.00 C ATOM 598 C VAL A 35 7.621 10.649 -7.107 1.00 0.00 C ATOM 599 O VAL A 35 8.102 11.104 -8.152 1.00 0.00 O ATOM 600 CB VAL A 35 9.198 11.293 -5.244 1.00 0.00 C ATOM 601 CG1 VAL A 35 8.173 12.090 -4.453 1.00 0.00 C ATOM 602 CG2 VAL A 35 10.295 10.790 -4.312 1.00 0.00 C ATOM 0 H VAL A 35 10.467 9.549 -6.498 1.00 0.00 H new ATOM 0 HA VAL A 35 7.924 9.548 -5.286 1.00 0.00 H new ATOM 0 HB VAL A 35 9.647 11.947 -5.991 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.671 12.909 -3.934 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.423 12.494 -5.133 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.690 11.439 -3.724 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.749 11.635 -3.795 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.865 10.106 -3.580 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.056 10.269 -4.893 1.00 0.00 H new ATOM 612 N GLY A 36 6.325 10.553 -6.900 1.00 0.00 N ATOM 613 CA GLY A 36 5.377 11.058 -7.859 1.00 0.00 C ATOM 614 C GLY A 36 4.676 9.979 -8.655 1.00 0.00 C ATOM 615 O GLY A 36 3.657 10.246 -9.310 1.00 0.00 O ATOM 0 H GLY A 36 5.907 10.128 -6.072 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.629 11.654 -7.336 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.893 11.727 -8.548 1.00 0.00 H new ATOM 619 N GLN A 37 5.196 8.774 -8.626 1.00 0.00 N ATOM 620 CA GLN A 37 4.582 7.703 -9.383 1.00 0.00 C ATOM 621 C GLN A 37 3.600 6.902 -8.536 1.00 0.00 C ATOM 622 O GLN A 37 3.788 6.751 -7.315 1.00 0.00 O ATOM 623 CB GLN A 37 5.632 6.799 -10.044 1.00 0.00 C ATOM 624 CG GLN A 37 6.334 5.835 -9.105 1.00 0.00 C ATOM 625 CD GLN A 37 7.478 5.105 -9.768 1.00 0.00 C ATOM 626 OE1 GLN A 37 8.115 5.626 -10.682 1.00 0.00 O ATOM 627 NE2 GLN A 37 7.752 3.908 -9.325 1.00 0.00 N ATOM 0 H GLN A 37 6.028 8.511 -8.097 1.00 0.00 H new ATOM 0 HA GLN A 37 4.008 8.167 -10.185 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.149 6.225 -10.835 1.00 0.00 H new ATOM 0 HB3 GLN A 37 6.383 7.429 -10.521 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.710 6.384 -8.242 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.613 5.108 -8.731 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.202 3.507 -8.565 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.516 3.373 -9.739 1.00 0.00 H new ATOM 636 N GLN A 38 2.562 6.412 -9.178 1.00 0.00 N ATOM 637 CA GLN A 38 1.579 5.577 -8.536 1.00 0.00 C ATOM 638 C GLN A 38 2.051 4.142 -8.634 1.00 0.00 C ATOM 639 O GLN A 38 2.230 3.606 -9.735 1.00 0.00 O ATOM 640 CB GLN A 38 0.212 5.739 -9.204 1.00 0.00 C ATOM 641 CG GLN A 38 -0.918 5.023 -8.480 1.00 0.00 C ATOM 642 CD GLN A 38 -2.178 4.958 -9.307 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.376 4.023 -10.071 1.00 0.00 O ATOM 644 NE2 GLN A 38 -3.035 5.925 -9.160 1.00 0.00 N ATOM 0 H GLN A 38 2.378 6.585 -10.166 1.00 0.00 H new ATOM 0 HA GLN A 38 1.468 5.867 -7.491 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.026 6.801 -9.268 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.271 5.363 -10.225 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.600 4.012 -8.226 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.128 5.536 -7.542 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.836 6.689 -8.514 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.906 5.920 -9.691 1.00 0.00 H new ATOM 653 N VAL A 39 2.277 3.541 -7.518 1.00 0.00 N ATOM 654 CA VAL A 39 2.802 2.208 -7.463 1.00 0.00 C ATOM 655 C VAL A 39 1.748 1.256 -6.940 1.00 0.00 C ATOM 656 O VAL A 39 0.817 1.668 -6.224 1.00 0.00 O ATOM 657 CB VAL A 39 4.071 2.121 -6.549 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.193 2.991 -7.081 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.741 2.507 -5.114 1.00 0.00 C ATOM 0 H VAL A 39 2.103 3.960 -6.604 1.00 0.00 H new ATOM 0 HA VAL A 39 3.089 1.929 -8.477 1.00 0.00 H new ATOM 0 HB VAL A 39 4.408 1.084 -6.559 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.059 2.909 -6.425 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.465 2.661 -8.084 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.863 4.029 -7.117 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.641 2.437 -4.502 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.364 3.529 -5.090 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.982 1.831 -4.721 1.00 0.00 H new ATOM 669 N SER A 40 1.863 0.022 -7.321 1.00 0.00 N ATOM 670 CA SER A 40 1.028 -0.989 -6.798 1.00 0.00 C ATOM 671 C SER A 40 1.854 -1.786 -5.818 1.00 0.00 C ATOM 672 O SER A 40 2.870 -2.392 -6.182 1.00 0.00 O ATOM 673 CB SER A 40 0.483 -1.885 -7.914 1.00 0.00 C ATOM 674 OG SER A 40 -0.624 -2.663 -7.459 1.00 0.00 O ATOM 0 H SER A 40 2.544 -0.304 -8.007 1.00 0.00 H new ATOM 0 HA SER A 40 0.163 -0.550 -6.301 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.175 -1.270 -8.760 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.273 -2.546 -8.271 1.00 0.00 H new ATOM 0 HG SER A 40 -0.953 -3.224 -8.192 1.00 0.00 H new ATOM 680 N PHE A 41 1.463 -1.740 -4.597 1.00 0.00 N ATOM 681 CA PHE A 41 2.151 -2.440 -3.555 1.00 0.00 C ATOM 682 C PHE A 41 1.196 -3.371 -2.928 1.00 0.00 C ATOM 683 O PHE A 41 -0.007 -3.292 -3.191 1.00 0.00 O ATOM 684 CB PHE A 41 2.708 -1.470 -2.496 1.00 0.00 C ATOM 685 CG PHE A 41 1.687 -0.516 -1.898 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.319 0.643 -2.568 1.00 0.00 C ATOM 687 CD2 PHE A 41 1.100 -0.780 -0.666 1.00 0.00 C ATOM 688 CE1 PHE A 41 0.397 1.510 -2.027 1.00 0.00 C ATOM 689 CE2 PHE A 41 0.177 0.087 -0.122 1.00 0.00 C ATOM 690 CZ PHE A 41 -0.176 1.232 -0.804 1.00 0.00 C ATOM 0 H PHE A 41 0.649 -1.212 -4.281 1.00 0.00 H new ATOM 0 HA PHE A 41 2.998 -2.978 -3.980 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.154 -2.053 -1.690 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.509 -0.885 -2.947 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.762 0.867 -3.527 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.371 -1.676 -0.128 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.122 2.408 -2.560 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.269 -0.130 0.837 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.901 1.911 -0.380 1.00 0.00 H new ATOM 700 N GLU A 42 1.678 -4.223 -2.116 1.00 0.00 N ATOM 701 CA GLU A 42 0.823 -5.131 -1.448 1.00 0.00 C ATOM 702 C GLU A 42 0.670 -4.712 -0.024 1.00 0.00 C ATOM 703 O GLU A 42 1.382 -3.840 0.460 1.00 0.00 O ATOM 704 CB GLU A 42 1.354 -6.557 -1.493 1.00 0.00 C ATOM 705 CG GLU A 42 1.353 -7.193 -2.859 1.00 0.00 C ATOM 706 CD GLU A 42 2.655 -7.016 -3.586 1.00 0.00 C ATOM 707 OE1 GLU A 42 2.786 -6.097 -4.413 1.00 0.00 O ATOM 708 OE2 GLU A 42 3.578 -7.801 -3.339 1.00 0.00 O ATOM 0 H GLU A 42 2.669 -4.316 -1.892 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.139 -5.115 -1.960 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.373 -6.562 -1.107 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.756 -7.173 -0.821 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.140 -8.257 -2.759 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.548 -6.762 -3.455 1.00 0.00 H new ATOM 715 N ASN A 43 -0.236 -5.356 0.665 1.00 0.00 N ATOM 716 CA ASN A 43 -0.407 -5.134 2.091 1.00 0.00 C ATOM 717 C ASN A 43 0.791 -5.717 2.836 1.00 0.00 C ATOM 718 O ASN A 43 1.043 -5.413 3.997 1.00 0.00 O ATOM 719 CB ASN A 43 -1.731 -5.722 2.608 1.00 0.00 C ATOM 720 CG ASN A 43 -2.932 -4.792 2.414 1.00 0.00 C ATOM 721 OD1 ASN A 43 -3.655 -4.487 3.363 1.00 0.00 O ATOM 722 ND2 ASN A 43 -3.171 -4.350 1.194 1.00 0.00 N ATOM 0 H ASN A 43 -0.874 -6.044 0.265 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.456 -4.061 2.275 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.925 -6.664 2.095 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.627 -5.952 3.669 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.970 -3.741 1.020 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.556 -4.618 0.425 1.00 0.00 H new ATOM 729 N GLU A 44 1.551 -6.529 2.112 1.00 0.00 N ATOM 730 CA GLU A 44 2.773 -7.130 2.591 1.00 0.00 C ATOM 731 C GLU A 44 3.911 -6.098 2.555 1.00 0.00 C ATOM 732 O GLU A 44 4.969 -6.305 3.128 1.00 0.00 O ATOM 733 CB GLU A 44 3.131 -8.337 1.712 1.00 0.00 C ATOM 734 CG GLU A 44 1.998 -9.343 1.559 1.00 0.00 C ATOM 735 CD GLU A 44 2.369 -10.537 0.713 1.00 0.00 C ATOM 736 OE1 GLU A 44 2.011 -10.571 -0.479 1.00 0.00 O ATOM 737 OE2 GLU A 44 2.999 -11.479 1.235 1.00 0.00 O ATOM 0 H GLU A 44 1.322 -6.789 1.153 1.00 0.00 H new ATOM 0 HA GLU A 44 2.632 -7.464 3.619 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.424 -7.981 0.724 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.997 -8.842 2.139 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.692 -9.688 2.547 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.137 -8.845 1.114 1.00 0.00 H new ATOM 744 N ASP A 45 3.678 -4.982 1.865 1.00 0.00 N ATOM 745 CA ASP A 45 4.682 -3.919 1.769 1.00 0.00 C ATOM 746 C ASP A 45 4.468 -2.873 2.815 1.00 0.00 C ATOM 747 O ASP A 45 5.290 -2.003 2.980 1.00 0.00 O ATOM 748 CB ASP A 45 4.657 -3.206 0.412 1.00 0.00 C ATOM 749 CG ASP A 45 5.181 -4.026 -0.712 1.00 0.00 C ATOM 750 OD1 ASP A 45 6.388 -3.954 -1.023 1.00 0.00 O ATOM 751 OD2 ASP A 45 4.402 -4.758 -1.322 1.00 0.00 O ATOM 0 H ASP A 45 2.809 -4.790 1.367 1.00 0.00 H new ATOM 0 HA ASP A 45 5.641 -4.418 1.905 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.632 -2.912 0.187 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.243 -2.290 0.484 1.00 0.00 H new ATOM 756 N ILE A 46 3.373 -2.936 3.508 1.00 0.00 N ATOM 757 CA ILE A 46 3.056 -1.913 4.464 1.00 0.00 C ATOM 758 C ILE A 46 3.861 -2.126 5.735 1.00 0.00 C ATOM 759 O ILE A 46 3.869 -3.220 6.297 1.00 0.00 O ATOM 760 CB ILE A 46 1.533 -1.841 4.750 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.761 -1.832 3.425 1.00 0.00 C ATOM 762 CG2 ILE A 46 1.207 -0.577 5.533 1.00 0.00 C ATOM 763 CD1 ILE A 46 -0.736 -1.968 3.573 1.00 0.00 C ATOM 0 H ILE A 46 2.683 -3.683 3.432 1.00 0.00 H new ATOM 0 HA ILE A 46 3.333 -0.948 4.039 1.00 0.00 H new ATOM 0 HB ILE A 46 1.242 -2.711 5.338 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.979 -0.903 2.898 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.127 -2.646 2.800 1.00 0.00 H new ATOM 0 HG21 ILE A 46 0.135 -0.536 5.728 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.748 -0.585 6.479 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.503 0.297 4.953 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.202 -1.952 2.588 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.968 -2.910 4.069 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.119 -1.140 4.169 1.00 0.00 H new ATOM 775 N TYR A 47 4.565 -1.083 6.152 1.00 0.00 N ATOM 776 CA TYR A 47 5.448 -1.129 7.317 1.00 0.00 C ATOM 777 C TYR A 47 4.658 -1.267 8.596 1.00 0.00 C ATOM 778 O TYR A 47 5.127 -1.839 9.581 1.00 0.00 O ATOM 779 CB TYR A 47 6.314 0.128 7.378 1.00 0.00 C ATOM 780 CG TYR A 47 7.779 -0.123 7.137 1.00 0.00 C ATOM 781 CD1 TYR A 47 8.344 0.113 5.898 1.00 0.00 C ATOM 782 CD2 TYR A 47 8.596 -0.604 8.149 1.00 0.00 C ATOM 783 CE1 TYR A 47 9.686 -0.124 5.671 1.00 0.00 C ATOM 784 CE2 TYR A 47 9.936 -0.838 7.932 1.00 0.00 C ATOM 785 CZ TYR A 47 10.474 -0.599 6.688 1.00 0.00 C ATOM 786 OH TYR A 47 11.810 -0.846 6.458 1.00 0.00 O ATOM 0 H TYR A 47 4.542 -0.174 5.691 1.00 0.00 H new ATOM 0 HA TYR A 47 6.090 -2.004 7.213 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.952 0.842 6.638 1.00 0.00 H new ATOM 0 HB3 TYR A 47 6.192 0.593 8.356 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.727 0.488 5.095 1.00 0.00 H new ATOM 0 HD2 TYR A 47 8.174 -0.798 9.124 1.00 0.00 H new ATOM 0 HE1 TYR A 47 10.113 0.064 4.697 1.00 0.00 H new ATOM 0 HE2 TYR A 47 10.560 -1.207 8.733 1.00 0.00 H new ATOM 0 HH TYR A 47 12.228 -1.178 7.280 1.00 0.00 H new