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 Single : A 2 ASN : amide:sc= -0.259 X(o=-0.26,f=-0.02) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.985 K(o=0.98,f=-0.039) USER MOD Single : A 13 MET CE :methyl 158:sc= -0.0675 (180deg=-0.487) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 70:sc= -0.27 USER MOD Single : A 20 SER OG : rot 26:sc= 1.19 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 159:sc= 0 (180deg=-0.145) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.37 K(o=-1.4,f=-2.4) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.414 X(o=-0.41,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -2.943 -6.127 -3.470 1.00 0.00 N ATOM 32 CA ASN A 2 -2.340 -4.897 -3.924 1.00 0.00 C ATOM 33 C ASN A 2 -3.080 -3.699 -3.390 1.00 0.00 C ATOM 34 O ASN A 2 -4.222 -3.808 -2.918 1.00 0.00 O ATOM 35 CB ASN A 2 -2.312 -4.821 -5.455 1.00 0.00 C ATOM 36 CG ASN A 2 -1.231 -5.669 -6.099 1.00 0.00 C ATOM 37 OD1 ASN A 2 -1.487 -6.359 -7.088 1.00 0.00 O ATOM 38 ND2 ASN A 2 -0.022 -5.597 -5.591 1.00 0.00 N ATOM 0 HA ASN A 2 -1.318 -4.889 -3.546 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.282 -5.134 -5.841 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.170 -3.782 -5.754 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.742 -6.123 -6.016 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.153 -5.015 -4.771 1.00 0.00 H new ATOM 45 N ARG A 3 -2.421 -2.583 -3.433 1.00 0.00 N ATOM 46 CA ARG A 3 -2.965 -1.309 -3.081 1.00 0.00 C ATOM 47 C ARG A 3 -2.285 -0.300 -3.990 1.00 0.00 C ATOM 48 O ARG A 3 -1.137 -0.528 -4.417 1.00 0.00 O ATOM 49 CB ARG A 3 -2.675 -0.985 -1.615 1.00 0.00 C ATOM 50 CG ARG A 3 -3.619 0.034 -0.994 1.00 0.00 C ATOM 51 CD ARG A 3 -4.995 -0.560 -0.799 1.00 0.00 C ATOM 52 NE ARG A 3 -5.946 0.404 -0.224 1.00 0.00 N ATOM 53 CZ ARG A 3 -7.111 0.078 0.354 1.00 0.00 C ATOM 54 NH1 ARG A 3 -7.488 -1.194 0.441 1.00 0.00 N ATOM 55 NH2 ARG A 3 -7.881 1.034 0.846 1.00 0.00 N ATOM 0 H ARG A 3 -1.446 -2.534 -3.728 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.048 -1.293 -3.202 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.724 -1.907 -1.036 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.654 -0.612 -1.534 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.222 0.367 -0.035 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -3.685 0.913 -1.635 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.375 -0.913 -1.758 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.923 -1.429 -0.145 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.701 1.393 -0.268 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.889 -1.930 0.067 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.376 -1.434 0.882 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.587 2.009 0.784 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.769 0.797 1.288 1.00 0.00 H new ATOM 69 N LEU A 4 -2.957 0.773 -4.293 1.00 0.00 N ATOM 70 CA LEU A 4 -2.447 1.757 -5.223 1.00 0.00 C ATOM 71 C LEU A 4 -2.193 3.059 -4.528 1.00 0.00 C ATOM 72 O LEU A 4 -3.091 3.615 -3.881 1.00 0.00 O ATOM 73 CB LEU A 4 -3.454 1.972 -6.347 1.00 0.00 C ATOM 74 CG LEU A 4 -3.758 0.755 -7.216 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.871 1.068 -8.191 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.510 0.303 -7.956 1.00 0.00 C ATOM 0 H LEU A 4 -3.874 0.997 -3.906 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.507 1.389 -5.635 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.388 2.323 -5.909 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.085 2.770 -6.991 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.085 -0.059 -6.569 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.076 0.190 -8.803 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.770 1.344 -7.640 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.570 1.896 -8.833 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.746 -0.566 -8.571 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.152 1.112 -8.593 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.736 0.038 -7.236 1.00 0.00 H new ATOM 88 N GLY A 5 -0.998 3.555 -4.654 1.00 0.00 N ATOM 89 CA GLY A 5 -0.688 4.795 -4.048 1.00 0.00 C ATOM 90 C GLY A 5 0.394 5.501 -4.765 1.00 0.00 C ATOM 91 O GLY A 5 1.199 4.883 -5.461 1.00 0.00 O ATOM 0 H GLY A 5 -0.234 3.117 -5.169 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.579 5.422 -4.027 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.390 4.629 -3.013 1.00 0.00 H new ATOM 95 N ILE A 6 0.411 6.773 -4.602 1.00 0.00 N ATOM 96 CA ILE A 6 1.381 7.628 -5.204 1.00 0.00 C ATOM 97 C ILE A 6 2.476 7.846 -4.208 1.00 0.00 C ATOM 98 O ILE A 6 2.194 8.132 -3.042 1.00 0.00 O ATOM 99 CB ILE A 6 0.741 8.994 -5.574 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.502 8.778 -6.448 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.745 9.893 -6.290 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.385 9.999 -6.572 1.00 0.00 C ATOM 0 H ILE A 6 -0.270 7.269 -4.028 1.00 0.00 H new ATOM 0 HA ILE A 6 1.767 7.171 -6.115 1.00 0.00 H new ATOM 0 HB ILE A 6 0.441 9.491 -4.651 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.184 8.469 -7.444 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.088 7.959 -6.032 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.271 10.843 -6.538 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.601 10.073 -5.639 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.081 9.406 -7.205 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.241 9.766 -7.205 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.735 10.297 -5.584 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.816 10.815 -7.017 1.00 0.00 H new ATOM 114 N ILE A 7 3.706 7.660 -4.625 1.00 0.00 N ATOM 115 CA ILE A 7 4.821 7.896 -3.747 1.00 0.00 C ATOM 116 C ILE A 7 4.901 9.373 -3.474 1.00 0.00 C ATOM 117 O ILE A 7 5.300 10.162 -4.328 1.00 0.00 O ATOM 118 CB ILE A 7 6.160 7.400 -4.328 1.00 0.00 C ATOM 119 CG1 ILE A 7 6.075 5.913 -4.694 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.301 7.643 -3.334 1.00 0.00 C ATOM 121 CD1 ILE A 7 5.925 4.988 -3.506 1.00 0.00 C ATOM 0 H ILE A 7 3.957 7.347 -5.563 1.00 0.00 H new ATOM 0 HA ILE A 7 4.654 7.331 -2.830 1.00 0.00 H new ATOM 0 HB ILE A 7 6.367 7.965 -5.237 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.229 5.764 -5.365 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.973 5.635 -5.246 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.238 7.286 -3.762 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.380 8.710 -3.125 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.097 7.106 -2.408 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.872 3.956 -3.853 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.783 5.105 -2.843 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.012 5.236 -2.965 1.00 0.00 H new ATOM 133 N TYR A 8 4.481 9.729 -2.314 1.00 0.00 N ATOM 134 CA TYR A 8 4.414 11.082 -1.899 1.00 0.00 C ATOM 135 C TYR A 8 5.773 11.530 -1.416 1.00 0.00 C ATOM 136 O TYR A 8 6.180 12.676 -1.644 1.00 0.00 O ATOM 137 CB TYR A 8 3.380 11.202 -0.775 1.00 0.00 C ATOM 138 CG TYR A 8 2.973 12.609 -0.455 1.00 0.00 C ATOM 139 CD1 TYR A 8 3.575 13.310 0.582 1.00 0.00 C ATOM 140 CD2 TYR A 8 1.983 13.238 -1.188 1.00 0.00 C ATOM 141 CE1 TYR A 8 3.206 14.601 0.871 1.00 0.00 C ATOM 142 CE2 TYR A 8 1.604 14.530 -0.903 1.00 0.00 C ATOM 143 CZ TYR A 8 2.219 15.207 0.128 1.00 0.00 C ATOM 144 OH TYR A 8 1.852 16.504 0.408 1.00 0.00 O ATOM 0 H TYR A 8 4.165 9.066 -1.606 1.00 0.00 H new ATOM 0 HA TYR A 8 4.116 11.718 -2.733 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.492 10.634 -1.053 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.785 10.740 0.125 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.345 12.833 1.170 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.500 12.708 -1.996 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.687 15.137 1.676 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.830 15.010 -1.483 1.00 0.00 H new ATOM 0 HH TYR A 8 1.143 16.784 -0.208 1.00 0.00 H new ATOM 154 N GLU A 9 6.480 10.612 -0.784 1.00 0.00 N ATOM 155 CA GLU A 9 7.747 10.902 -0.180 1.00 0.00 C ATOM 156 C GLU A 9 8.461 9.587 0.110 1.00 0.00 C ATOM 157 O GLU A 9 7.821 8.529 0.174 1.00 0.00 O ATOM 158 CB GLU A 9 7.494 11.662 1.124 1.00 0.00 C ATOM 159 CG GLU A 9 8.694 12.360 1.709 1.00 0.00 C ATOM 160 CD GLU A 9 8.337 13.084 2.967 1.00 0.00 C ATOM 161 OE1 GLU A 9 8.334 12.463 4.043 1.00 0.00 O ATOM 162 OE2 GLU A 9 8.035 14.291 2.904 1.00 0.00 O ATOM 0 H GLU A 9 6.182 9.642 -0.680 1.00 0.00 H new ATOM 0 HA GLU A 9 8.366 11.508 -0.842 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.714 12.403 0.947 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.106 10.961 1.864 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.477 11.631 1.916 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.098 13.065 0.983 1.00 0.00 H new ATOM 169 N ILE A 10 9.753 9.647 0.252 1.00 0.00 N ATOM 170 CA ILE A 10 10.563 8.502 0.588 1.00 0.00 C ATOM 171 C ILE A 10 11.169 8.730 1.971 1.00 0.00 C ATOM 172 O ILE A 10 11.483 9.866 2.340 1.00 0.00 O ATOM 173 CB ILE A 10 11.688 8.279 -0.483 1.00 0.00 C ATOM 174 CG1 ILE A 10 11.081 7.809 -1.818 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.771 7.307 -0.009 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.446 6.434 -1.779 1.00 0.00 C ATOM 0 H ILE A 10 10.288 10.508 0.136 1.00 0.00 H new ATOM 0 HA ILE A 10 9.944 7.605 0.599 1.00 0.00 H new ATOM 0 HB ILE A 10 12.175 9.242 -0.634 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.329 8.532 -2.133 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.863 7.811 -2.577 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.523 7.191 -0.790 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.242 7.699 0.893 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.321 6.338 0.208 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.046 6.190 -2.763 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.196 5.695 -1.498 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.638 6.427 -1.048 1.00 0.00 H new ATOM 188 N GLN A 11 11.283 7.687 2.738 1.00 0.00 N ATOM 189 CA GLN A 11 11.862 7.761 4.048 1.00 0.00 C ATOM 190 C GLN A 11 12.885 6.642 4.179 1.00 0.00 C ATOM 191 O GLN A 11 12.615 5.603 4.780 1.00 0.00 O ATOM 192 CB GLN A 11 10.775 7.618 5.110 1.00 0.00 C ATOM 193 CG GLN A 11 10.875 8.615 6.249 1.00 0.00 C ATOM 194 CD GLN A 11 10.009 9.864 6.064 1.00 0.00 C ATOM 195 OE1 GLN A 11 9.499 10.414 7.045 1.00 0.00 O ATOM 196 NE2 GLN A 11 9.863 10.335 4.842 1.00 0.00 N ATOM 0 H GLN A 11 10.974 6.752 2.471 1.00 0.00 H new ATOM 0 HA GLN A 11 12.348 8.726 4.192 1.00 0.00 H new ATOM 0 HB2 GLN A 11 9.801 7.727 4.632 1.00 0.00 H new ATOM 0 HB3 GLN A 11 10.817 6.610 5.522 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.587 8.121 7.177 1.00 0.00 H new ATOM 0 HG3 GLN A 11 11.915 8.920 6.360 1.00 0.00 H new ATOM 0 HE21 GLN A 11 10.299 9.855 4.055 1.00 0.00 H new ATOM 0 HE22 GLN A 11 9.314 11.180 4.683 1.00 0.00 H new ATOM 205 N GLY A 12 14.033 6.836 3.571 1.00 0.00 N ATOM 206 CA GLY A 12 15.057 5.818 3.561 1.00 0.00 C ATOM 207 C GLY A 12 14.627 4.636 2.720 1.00 0.00 C ATOM 208 O GLY A 12 14.519 4.741 1.491 1.00 0.00 O ATOM 0 H GLY A 12 14.281 7.692 3.076 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.985 6.232 3.167 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.261 5.490 4.580 1.00 0.00 H new ATOM 212 N MET A 13 14.346 3.531 3.362 1.00 0.00 N ATOM 213 CA MET A 13 13.868 2.352 2.672 1.00 0.00 C ATOM 214 C MET A 13 12.388 2.160 2.934 1.00 0.00 C ATOM 215 O MET A 13 11.829 1.090 2.719 1.00 0.00 O ATOM 216 CB MET A 13 14.670 1.095 3.026 1.00 0.00 C ATOM 217 CG MET A 13 16.112 1.134 2.537 1.00 0.00 C ATOM 218 SD MET A 13 16.861 -0.503 2.377 1.00 0.00 S ATOM 219 CE MET A 13 15.939 -1.161 0.980 1.00 0.00 C ATOM 0 H MET A 13 14.440 3.419 4.371 1.00 0.00 H new ATOM 0 HA MET A 13 14.017 2.512 1.604 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.666 0.964 4.108 1.00 0.00 H new ATOM 0 HB3 MET A 13 14.173 0.225 2.598 1.00 0.00 H new ATOM 0 HG2 MET A 13 16.147 1.637 1.571 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.706 1.731 3.229 1.00 0.00 H new ATOM 0 HE1 MET A 13 16.511 -1.962 0.512 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.983 -1.553 1.327 1.00 0.00 H new ATOM 0 HE3 MET A 13 15.764 -0.368 0.253 1.00 0.00 H new ATOM 229 N LYS A 14 11.762 3.204 3.410 1.00 0.00 N ATOM 230 CA LYS A 14 10.339 3.241 3.562 1.00 0.00 C ATOM 231 C LYS A 14 9.815 4.246 2.552 1.00 0.00 C ATOM 232 O LYS A 14 10.573 5.102 2.072 1.00 0.00 O ATOM 233 CB LYS A 14 9.934 3.700 4.964 1.00 0.00 C ATOM 234 CG LYS A 14 10.578 2.950 6.116 1.00 0.00 C ATOM 235 CD LYS A 14 10.074 3.499 7.440 1.00 0.00 C ATOM 236 CE LYS A 14 10.892 3.001 8.616 1.00 0.00 C ATOM 237 NZ LYS A 14 10.432 3.596 9.890 1.00 0.00 N ATOM 0 H LYS A 14 12.234 4.059 3.705 1.00 0.00 H new ATOM 0 HA LYS A 14 9.929 2.243 3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.176 4.758 5.064 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.852 3.610 5.057 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.348 1.887 6.043 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.662 3.046 6.062 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.104 4.588 7.414 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.032 3.212 7.577 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.822 1.915 8.675 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.943 3.245 8.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.013 3.233 10.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.522 4.631 9.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.436 3.342 10.052 1.00 0.00 H new ATOM 251 N ALA A 15 8.575 4.152 2.224 1.00 0.00 N ATOM 252 CA ALA A 15 7.960 5.070 1.311 1.00 0.00 C ATOM 253 C ALA A 15 6.626 5.512 1.859 1.00 0.00 C ATOM 254 O ALA A 15 5.925 4.729 2.501 1.00 0.00 O ATOM 255 CB ALA A 15 7.786 4.428 -0.061 1.00 0.00 C ATOM 0 H ALA A 15 7.947 3.432 2.581 1.00 0.00 H new ATOM 0 HA ALA A 15 8.605 5.941 1.197 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.318 5.141 -0.740 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.761 4.140 -0.454 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.155 3.544 0.028 1.00 0.00 H new ATOM 261 N VAL A 16 6.302 6.753 1.639 1.00 0.00 N ATOM 262 CA VAL A 16 5.032 7.299 2.040 1.00 0.00 C ATOM 263 C VAL A 16 4.149 7.309 0.822 1.00 0.00 C ATOM 264 O VAL A 16 4.435 8.020 -0.156 1.00 0.00 O ATOM 265 CB VAL A 16 5.151 8.760 2.580 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.781 9.313 2.966 1.00 0.00 C ATOM 267 CG2 VAL A 16 6.090 8.834 3.767 1.00 0.00 C ATOM 0 H VAL A 16 6.914 7.422 1.173 1.00 0.00 H new ATOM 0 HA VAL A 16 4.628 6.688 2.847 1.00 0.00 H new ATOM 0 HB VAL A 16 5.563 9.370 1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.892 10.331 3.339 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.130 9.315 2.092 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.342 8.688 3.743 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.151 9.864 4.119 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.714 8.198 4.569 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.081 8.493 3.468 1.00 0.00 H new ATOM 277 N VAL A 17 3.132 6.517 0.840 1.00 0.00 N ATOM 278 CA VAL A 17 2.232 6.459 -0.270 1.00 0.00 C ATOM 279 C VAL A 17 0.961 7.167 0.036 1.00 0.00 C ATOM 280 O VAL A 17 0.406 7.031 1.122 1.00 0.00 O ATOM 281 CB VAL A 17 1.891 5.022 -0.724 1.00 0.00 C ATOM 282 CG1 VAL A 17 3.024 4.431 -1.519 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.549 4.145 0.464 1.00 0.00 C ATOM 0 H VAL A 17 2.899 5.895 1.614 1.00 0.00 H new ATOM 0 HA VAL A 17 2.762 6.949 -1.087 1.00 0.00 H new ATOM 0 HB VAL A 17 1.013 5.070 -1.369 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.762 3.419 -1.828 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.208 5.044 -2.401 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.923 4.401 -0.904 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.313 3.139 0.118 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.400 4.104 1.143 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.687 4.560 0.987 1.00 0.00 H new ATOM 293 N LEU A 18 0.539 7.942 -0.889 1.00 0.00 N ATOM 294 CA LEU A 18 -0.725 8.559 -0.846 1.00 0.00 C ATOM 295 C LEU A 18 -1.623 7.694 -1.697 1.00 0.00 C ATOM 296 O LEU A 18 -1.509 7.698 -2.928 1.00 0.00 O ATOM 297 CB LEU A 18 -0.624 9.976 -1.408 1.00 0.00 C ATOM 298 CG LEU A 18 -1.936 10.745 -1.562 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.580 10.975 -0.215 1.00 0.00 C ATOM 300 CD2 LEU A 18 -1.698 12.064 -2.271 1.00 0.00 C ATOM 0 H LEU A 18 1.082 8.170 -1.722 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.114 8.647 0.168 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.036 10.553 -0.760 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.144 9.922 -2.385 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.616 10.146 -2.168 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.512 11.524 -0.346 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.788 10.015 0.258 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.905 11.552 0.417 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.643 12.598 -2.372 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.000 12.668 -1.691 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.280 11.875 -3.260 1.00 0.00 H new ATOM 312 N THR A 19 -2.439 6.894 -1.061 1.00 0.00 N ATOM 313 CA THR A 19 -3.283 5.971 -1.768 1.00 0.00 C ATOM 314 C THR A 19 -4.374 6.712 -2.522 1.00 0.00 C ATOM 315 O THR A 19 -4.596 7.906 -2.282 1.00 0.00 O ATOM 316 CB THR A 19 -3.905 4.922 -0.818 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.649 5.561 0.232 1.00 0.00 O ATOM 318 CG2 THR A 19 -2.830 4.036 -0.213 1.00 0.00 C ATOM 0 H THR A 19 -2.536 6.865 -0.046 1.00 0.00 H new ATOM 0 HA THR A 19 -2.657 5.440 -2.485 1.00 0.00 H new ATOM 0 HB THR A 19 -4.583 4.304 -1.407 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.458 5.968 -0.142 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.292 3.306 0.452 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.297 3.516 -1.009 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.129 4.649 0.353 1.00 0.00 H new ATOM 326 N SER A 20 -5.058 6.019 -3.411 1.00 0.00 N ATOM 327 CA SER A 20 -6.131 6.608 -4.202 1.00 0.00 C ATOM 328 C SER A 20 -7.251 7.184 -3.314 1.00 0.00 C ATOM 329 O SER A 20 -7.960 8.112 -3.702 1.00 0.00 O ATOM 330 CB SER A 20 -6.655 5.554 -5.159 1.00 0.00 C ATOM 331 OG SER A 20 -6.755 4.284 -4.502 1.00 0.00 O ATOM 0 H SER A 20 -4.889 5.033 -3.608 1.00 0.00 H new ATOM 0 HA SER A 20 -5.740 7.452 -4.770 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.633 5.852 -5.538 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.991 5.473 -6.020 1.00 0.00 H new ATOM 0 HG SER A 20 -6.868 4.422 -3.538 1.00 0.00 H new ATOM 337 N GLU A 21 -7.353 6.645 -2.109 1.00 0.00 N ATOM 338 CA GLU A 21 -8.328 7.069 -1.124 1.00 0.00 C ATOM 339 C GLU A 21 -7.941 8.417 -0.520 1.00 0.00 C ATOM 340 O GLU A 21 -8.784 9.128 0.038 1.00 0.00 O ATOM 341 CB GLU A 21 -8.432 6.042 -0.005 1.00 0.00 C ATOM 342 CG GLU A 21 -8.614 4.626 -0.492 1.00 0.00 C ATOM 343 CD GLU A 21 -7.296 3.914 -0.689 1.00 0.00 C ATOM 344 OE1 GLU A 21 -6.712 3.431 0.297 1.00 0.00 O ATOM 345 OE2 GLU A 21 -6.821 3.824 -1.848 1.00 0.00 O ATOM 0 H GLU A 21 -6.750 5.889 -1.786 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.289 7.164 -1.629 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.531 6.093 0.607 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.271 6.305 0.640 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.220 4.072 0.225 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.164 4.636 -1.433 1.00 0.00 H new ATOM 352 N GLY A 22 -6.677 8.768 -0.645 1.00 0.00 N ATOM 353 CA GLY A 22 -6.189 9.994 -0.083 1.00 0.00 C ATOM 354 C GLY A 22 -5.560 9.780 1.272 1.00 0.00 C ATOM 355 O GLY A 22 -5.474 10.716 2.077 1.00 0.00 O ATOM 0 H GLY A 22 -5.974 8.214 -1.134 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.456 10.436 -0.758 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.010 10.705 0.006 1.00 0.00 H new ATOM 359 N GLU A 23 -5.103 8.568 1.517 1.00 0.00 N ATOM 360 CA GLU A 23 -4.507 8.205 2.789 1.00 0.00 C ATOM 361 C GLU A 23 -3.007 8.077 2.633 1.00 0.00 C ATOM 362 O GLU A 23 -2.533 7.643 1.592 1.00 0.00 O ATOM 363 CB GLU A 23 -5.064 6.862 3.256 1.00 0.00 C ATOM 364 CG GLU A 23 -6.572 6.807 3.353 1.00 0.00 C ATOM 365 CD GLU A 23 -7.106 7.720 4.408 1.00 0.00 C ATOM 366 OE1 GLU A 23 -7.073 7.346 5.610 1.00 0.00 O ATOM 367 OE2 GLU A 23 -7.583 8.812 4.071 1.00 0.00 O ATOM 0 H GLU A 23 -5.134 7.806 0.840 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.741 8.979 3.520 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.728 6.085 2.569 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.641 6.628 4.233 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.006 7.075 2.390 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.883 5.785 3.569 1.00 0.00 H new ATOM 374 N PHE A 24 -2.266 8.454 3.649 1.00 0.00 N ATOM 375 CA PHE A 24 -0.822 8.321 3.613 1.00 0.00 C ATOM 376 C PHE A 24 -0.413 7.114 4.422 1.00 0.00 C ATOM 377 O PHE A 24 -0.575 7.083 5.650 1.00 0.00 O ATOM 378 CB PHE A 24 -0.097 9.558 4.158 1.00 0.00 C ATOM 379 CG PHE A 24 -0.400 10.848 3.459 1.00 0.00 C ATOM 380 CD1 PHE A 24 0.509 11.392 2.573 1.00 0.00 C ATOM 381 CD2 PHE A 24 -1.580 11.528 3.703 1.00 0.00 C ATOM 382 CE1 PHE A 24 0.244 12.589 1.943 1.00 0.00 C ATOM 383 CE2 PHE A 24 -1.850 12.720 3.073 1.00 0.00 C ATOM 384 CZ PHE A 24 -0.935 13.253 2.193 1.00 0.00 C ATOM 0 H PHE A 24 -2.635 8.855 4.511 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.535 8.209 2.568 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.349 9.669 5.213 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.977 9.380 4.104 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.436 10.875 2.372 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.298 11.117 4.397 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.962 13.006 1.253 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.778 13.237 3.268 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.142 14.191 1.700 1.00 0.00 H new ATOM 394 N LEU A 25 0.101 6.141 3.755 1.00 0.00 N ATOM 395 CA LEU A 25 0.526 4.914 4.389 1.00 0.00 C ATOM 396 C LEU A 25 2.032 4.799 4.305 1.00 0.00 C ATOM 397 O LEU A 25 2.642 5.262 3.335 1.00 0.00 O ATOM 398 CB LEU A 25 -0.124 3.684 3.715 1.00 0.00 C ATOM 399 CG LEU A 25 -1.523 3.243 4.199 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.571 4.318 3.961 1.00 0.00 C ATOM 401 CD2 LEU A 25 -1.933 1.963 3.498 1.00 0.00 C ATOM 0 H LEU A 25 0.245 6.161 2.745 1.00 0.00 H new ATOM 0 HA LEU A 25 0.211 4.939 5.432 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.189 3.886 2.646 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.553 2.839 3.839 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.461 3.072 5.274 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.540 3.967 4.316 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.293 5.223 4.501 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.633 4.536 2.895 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.921 1.659 3.845 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.962 2.131 2.421 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.211 1.178 3.723 1.00 0.00 H new ATOM 413 N ILE A 26 2.633 4.217 5.310 1.00 0.00 N ATOM 414 CA ILE A 26 4.054 3.977 5.306 1.00 0.00 C ATOM 415 C ILE A 26 4.270 2.563 4.802 1.00 0.00 C ATOM 416 O ILE A 26 3.731 1.607 5.367 1.00 0.00 O ATOM 417 CB ILE A 26 4.673 4.121 6.735 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.330 5.491 7.363 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.189 3.908 6.706 1.00 0.00 C ATOM 420 CD1 ILE A 26 4.828 6.692 6.578 1.00 0.00 C ATOM 0 H ILE A 26 2.154 3.897 6.152 1.00 0.00 H new ATOM 0 HA ILE A 26 4.543 4.713 4.668 1.00 0.00 H new ATOM 0 HB ILE A 26 4.231 3.344 7.359 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.248 5.566 7.468 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.751 5.531 8.367 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.591 4.014 7.714 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.409 2.908 6.331 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.648 4.650 6.052 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.541 7.608 7.094 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.914 6.647 6.494 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.387 6.684 5.581 1.00 0.00 H new ATOM 432 N ILE A 27 4.985 2.426 3.728 1.00 0.00 N ATOM 433 CA ILE A 27 5.234 1.124 3.156 1.00 0.00 C ATOM 434 C ILE A 27 6.723 0.891 2.981 1.00 0.00 C ATOM 435 O ILE A 27 7.520 1.818 3.088 1.00 0.00 O ATOM 436 CB ILE A 27 4.532 0.928 1.771 1.00 0.00 C ATOM 437 CG1 ILE A 27 5.143 1.850 0.704 1.00 0.00 C ATOM 438 CG2 ILE A 27 3.032 1.167 1.882 1.00 0.00 C ATOM 439 CD1 ILE A 27 4.799 1.459 -0.716 1.00 0.00 C ATOM 0 H ILE A 27 5.412 3.201 3.221 1.00 0.00 H new ATOM 0 HA ILE A 27 4.816 0.401 3.857 1.00 0.00 H new ATOM 0 HB ILE A 27 4.695 -0.105 1.462 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.803 2.870 0.882 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.227 1.851 0.817 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.568 1.025 0.906 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.603 0.462 2.594 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.850 2.186 2.225 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.267 2.158 -1.409 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.164 0.451 -0.914 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.717 1.486 -0.849 1.00 0.00 H new ATOM 451 N ARG A 28 7.075 -0.346 2.785 1.00 0.00 N ATOM 452 CA ARG A 28 8.417 -0.751 2.436 1.00 0.00 C ATOM 453 C ARG A 28 8.730 -0.216 1.049 1.00 0.00 C ATOM 454 O ARG A 28 7.921 -0.348 0.123 1.00 0.00 O ATOM 455 CB ARG A 28 8.525 -2.287 2.404 1.00 0.00 C ATOM 456 CG ARG A 28 8.267 -2.991 3.727 1.00 0.00 C ATOM 457 CD ARG A 28 8.277 -4.503 3.544 1.00 0.00 C ATOM 458 NE ARG A 28 8.098 -5.230 4.809 1.00 0.00 N ATOM 459 CZ ARG A 28 7.876 -6.552 4.913 1.00 0.00 C ATOM 460 NH1 ARG A 28 7.769 -7.304 3.817 1.00 0.00 N ATOM 461 NH2 ARG A 28 7.768 -7.111 6.114 1.00 0.00 N ATOM 0 H ARG A 28 6.423 -1.127 2.864 1.00 0.00 H new ATOM 0 HA ARG A 28 9.115 -0.361 3.176 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.819 -2.668 1.666 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.523 -2.556 2.058 1.00 0.00 H new ATOM 0 HG2 ARG A 28 9.028 -2.703 4.452 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.305 -2.675 4.131 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.484 -4.786 2.852 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.220 -4.803 3.088 1.00 0.00 H new ATOM 0 HE ARG A 28 8.146 -4.691 5.673 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.856 -6.877 2.895 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.601 -8.307 3.901 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.854 -6.537 6.953 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.600 -8.114 6.197 1.00 0.00 H new ATOM 475 N ARG A 29 9.857 0.402 0.904 1.00 0.00 N ATOM 476 CA ARG A 29 10.243 0.917 -0.373 1.00 0.00 C ATOM 477 C ARG A 29 11.005 -0.138 -1.132 1.00 0.00 C ATOM 478 O ARG A 29 11.976 -0.705 -0.623 1.00 0.00 O ATOM 479 CB ARG A 29 11.104 2.174 -0.241 1.00 0.00 C ATOM 480 CG ARG A 29 11.478 2.790 -1.575 1.00 0.00 C ATOM 481 CD ARG A 29 12.854 3.415 -1.546 1.00 0.00 C ATOM 482 NE ARG A 29 13.229 3.954 -2.863 1.00 0.00 N ATOM 483 CZ ARG A 29 14.136 4.926 -3.080 1.00 0.00 C ATOM 484 NH1 ARG A 29 14.773 5.496 -2.064 1.00 0.00 N ATOM 485 NH2 ARG A 29 14.405 5.318 -4.319 1.00 0.00 N ATOM 0 H ARG A 29 10.529 0.564 1.654 1.00 0.00 H new ATOM 0 HA ARG A 29 9.336 1.188 -0.913 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.567 2.913 0.354 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.015 1.926 0.305 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.444 2.024 -2.350 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.742 3.548 -1.843 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.876 4.214 -0.805 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.587 2.670 -1.234 1.00 0.00 H new ATOM 0 HE ARG A 29 12.763 3.559 -3.680 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.577 5.199 -1.108 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.458 6.231 -2.239 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.925 4.883 -5.107 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.092 6.054 -4.483 1.00 0.00 H new ATOM 499 N ARG A 30 10.553 -0.421 -2.307 1.00 0.00 N ATOM 500 CA ARG A 30 11.239 -1.320 -3.180 1.00 0.00 C ATOM 501 C ARG A 30 12.015 -0.458 -4.174 1.00 0.00 C ATOM 502 O ARG A 30 11.862 0.783 -4.176 1.00 0.00 O ATOM 503 CB ARG A 30 10.256 -2.242 -3.916 1.00 0.00 C ATOM 504 CG ARG A 30 9.326 -3.070 -3.026 1.00 0.00 C ATOM 505 CD ARG A 30 8.531 -4.046 -3.882 1.00 0.00 C ATOM 506 NE ARG A 30 7.448 -4.742 -3.161 1.00 0.00 N ATOM 507 CZ ARG A 30 6.807 -5.836 -3.615 1.00 0.00 C ATOM 508 NH1 ARG A 30 7.227 -6.455 -4.722 1.00 0.00 N ATOM 509 NH2 ARG A 30 5.741 -6.292 -2.966 1.00 0.00 N ATOM 0 H ARG A 30 9.692 -0.034 -2.694 1.00 0.00 H new ATOM 0 HA ARG A 30 11.908 -1.968 -2.613 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.644 -1.633 -4.581 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.828 -2.924 -4.545 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.908 -3.614 -2.282 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.648 -2.413 -2.482 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.101 -3.505 -4.725 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.214 -4.789 -4.294 1.00 0.00 H new ATOM 0 HE ARG A 30 7.165 -4.368 -2.255 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.038 -6.099 -5.229 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.737 -7.283 -5.060 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.411 -5.814 -2.128 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.252 -7.120 -3.306 1.00 0.00 H new ATOM 523 N LYS A 31 12.802 -1.072 -5.021 1.00 0.00 N ATOM 524 CA LYS A 31 13.645 -0.341 -5.965 1.00 0.00 C ATOM 525 C LYS A 31 12.826 0.397 -7.018 1.00 0.00 C ATOM 526 O LYS A 31 13.278 1.386 -7.590 1.00 0.00 O ATOM 527 CB LYS A 31 14.646 -1.279 -6.635 1.00 0.00 C ATOM 528 CG LYS A 31 15.665 -1.857 -5.678 1.00 0.00 C ATOM 529 CD LYS A 31 16.571 -2.855 -6.362 1.00 0.00 C ATOM 530 CE LYS A 31 17.399 -3.618 -5.347 1.00 0.00 C ATOM 531 NZ LYS A 31 18.418 -4.474 -5.988 1.00 0.00 N ATOM 0 H LYS A 31 12.885 -2.087 -5.085 1.00 0.00 H new ATOM 0 HA LYS A 31 14.190 0.408 -5.390 1.00 0.00 H new ATOM 0 HB2 LYS A 31 14.104 -2.095 -7.112 1.00 0.00 H new ATOM 0 HB3 LYS A 31 15.167 -0.738 -7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 31 16.265 -1.051 -5.255 1.00 0.00 H new ATOM 0 HG3 LYS A 31 15.151 -2.341 -4.848 1.00 0.00 H new ATOM 0 HD2 LYS A 31 15.973 -3.553 -6.948 1.00 0.00 H new ATOM 0 HD3 LYS A 31 17.230 -2.336 -7.059 1.00 0.00 H new ATOM 0 HE2 LYS A 31 17.889 -2.912 -4.677 1.00 0.00 H new ATOM 0 HE3 LYS A 31 16.742 -4.235 -4.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 18.960 -4.976 -5.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 17.950 -5.166 -6.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 19.062 -3.884 -6.552 1.00 0.00 H new ATOM 545 N ASP A 32 11.614 -0.056 -7.248 1.00 0.00 N ATOM 546 CA ASP A 32 10.759 0.562 -8.255 1.00 0.00 C ATOM 547 C ASP A 32 9.906 1.689 -7.681 1.00 0.00 C ATOM 548 O ASP A 32 9.024 2.222 -8.355 1.00 0.00 O ATOM 549 CB ASP A 32 9.880 -0.471 -8.964 1.00 0.00 C ATOM 550 CG ASP A 32 10.656 -1.332 -9.932 1.00 0.00 C ATOM 551 OD1 ASP A 32 11.024 -2.472 -9.569 1.00 0.00 O ATOM 552 OD2 ASP A 32 10.921 -0.883 -11.076 1.00 0.00 O ATOM 0 H ASP A 32 11.193 -0.846 -6.758 1.00 0.00 H new ATOM 0 HA ASP A 32 11.429 1.003 -8.994 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.403 -1.108 -8.219 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.083 0.044 -9.501 1.00 0.00 H new ATOM 557 N MET A 33 10.152 2.050 -6.445 1.00 0.00 N ATOM 558 CA MET A 33 9.435 3.153 -5.831 1.00 0.00 C ATOM 559 C MET A 33 10.165 4.453 -6.099 1.00 0.00 C ATOM 560 O MET A 33 11.299 4.640 -5.650 1.00 0.00 O ATOM 561 CB MET A 33 9.277 2.955 -4.321 1.00 0.00 C ATOM 562 CG MET A 33 8.046 2.172 -3.892 1.00 0.00 C ATOM 563 SD MET A 33 8.141 0.426 -4.299 1.00 0.00 S ATOM 564 CE MET A 33 6.660 -0.187 -3.495 1.00 0.00 C ATOM 0 H MET A 33 10.841 1.601 -5.842 1.00 0.00 H new ATOM 0 HA MET A 33 8.439 3.188 -6.272 1.00 0.00 H new ATOM 0 HB2 MET A 33 10.162 2.443 -3.944 1.00 0.00 H new ATOM 0 HB3 MET A 33 9.248 3.935 -3.844 1.00 0.00 H new ATOM 0 HG2 MET A 33 7.911 2.281 -2.816 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.165 2.602 -4.369 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.370 -1.137 -3.943 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.856 -0.332 -2.433 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.853 0.535 -3.620 1.00 0.00 H new ATOM 574 N LYS A 34 9.540 5.320 -6.854 1.00 0.00 N ATOM 575 CA LYS A 34 10.071 6.613 -7.181 1.00 0.00 C ATOM 576 C LYS A 34 9.049 7.651 -6.779 1.00 0.00 C ATOM 577 O LYS A 34 7.854 7.409 -6.929 1.00 0.00 O ATOM 578 CB LYS A 34 10.296 6.704 -8.677 1.00 0.00 C ATOM 579 CG LYS A 34 11.412 5.821 -9.225 1.00 0.00 C ATOM 580 CD LYS A 34 11.460 5.868 -10.750 1.00 0.00 C ATOM 581 CE LYS A 34 11.663 7.288 -11.263 1.00 0.00 C ATOM 582 NZ LYS A 34 11.654 7.358 -12.734 1.00 0.00 N ATOM 0 H LYS A 34 8.625 5.139 -7.267 1.00 0.00 H new ATOM 0 HA LYS A 34 11.016 6.775 -6.662 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.367 6.443 -9.184 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.517 7.740 -8.932 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.369 6.148 -8.819 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.260 4.793 -8.896 1.00 0.00 H new ATOM 0 HD2 LYS A 34 12.270 5.232 -11.109 1.00 0.00 H new ATOM 0 HD3 LYS A 34 10.533 5.463 -11.156 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.877 7.931 -10.866 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.611 7.675 -10.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 11.796 8.343 -13.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 12.420 6.766 -13.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 10.740 7.014 -13.092 1.00 0.00 H new ATOM 596 N VAL A 35 9.495 8.781 -6.289 1.00 0.00 N ATOM 597 CA VAL A 35 8.597 9.831 -5.817 1.00 0.00 C ATOM 598 C VAL A 35 7.776 10.406 -6.965 1.00 0.00 C ATOM 599 O VAL A 35 8.308 10.704 -8.035 1.00 0.00 O ATOM 600 CB VAL A 35 9.365 10.993 -5.116 1.00 0.00 C ATOM 601 CG1 VAL A 35 8.394 11.987 -4.485 1.00 0.00 C ATOM 602 CG2 VAL A 35 10.309 10.462 -4.062 1.00 0.00 C ATOM 0 H VAL A 35 10.486 9.008 -6.202 1.00 0.00 H new ATOM 0 HA VAL A 35 7.936 9.362 -5.088 1.00 0.00 H new ATOM 0 HB VAL A 35 9.948 11.507 -5.880 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.955 12.787 -4.003 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.752 12.409 -5.258 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.781 11.476 -3.743 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.831 11.294 -3.589 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.743 9.914 -3.309 1.00 0.00 H new ATOM 0 HG23 VAL A 35 11.035 9.795 -4.527 1.00 0.00 H new ATOM 612 N GLY A 36 6.486 10.510 -6.759 1.00 0.00 N ATOM 613 CA GLY A 36 5.629 11.136 -7.720 1.00 0.00 C ATOM 614 C GLY A 36 4.784 10.169 -8.501 1.00 0.00 C ATOM 615 O GLY A 36 3.701 10.535 -8.970 1.00 0.00 O ATOM 0 H GLY A 36 6.009 10.165 -5.926 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.976 11.841 -7.206 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.239 11.714 -8.414 1.00 0.00 H new ATOM 619 N GLN A 37 5.246 8.958 -8.659 1.00 0.00 N ATOM 620 CA GLN A 37 4.511 7.988 -9.445 1.00 0.00 C ATOM 621 C GLN A 37 3.593 7.127 -8.579 1.00 0.00 C ATOM 622 O GLN A 37 3.799 7.002 -7.360 1.00 0.00 O ATOM 623 CB GLN A 37 5.453 7.130 -10.289 1.00 0.00 C ATOM 624 CG GLN A 37 6.334 6.180 -9.501 1.00 0.00 C ATOM 625 CD GLN A 37 7.381 5.520 -10.367 1.00 0.00 C ATOM 626 OE1 GLN A 37 7.867 6.103 -11.329 1.00 0.00 O ATOM 627 NE2 GLN A 37 7.728 4.308 -10.047 1.00 0.00 N ATOM 0 H GLN A 37 6.120 8.616 -8.260 1.00 0.00 H new ATOM 0 HA GLN A 37 3.870 8.546 -10.128 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.858 6.549 -10.994 1.00 0.00 H new ATOM 0 HB3 GLN A 37 6.091 7.789 -10.878 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.824 6.726 -8.695 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.714 5.414 -9.036 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.303 3.852 -9.239 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.425 3.813 -10.604 1.00 0.00 H new ATOM 636 N GLN A 38 2.590 6.557 -9.207 1.00 0.00 N ATOM 637 CA GLN A 38 1.647 5.691 -8.553 1.00 0.00 C ATOM 638 C GLN A 38 2.112 4.264 -8.714 1.00 0.00 C ATOM 639 O GLN A 38 2.280 3.767 -9.842 1.00 0.00 O ATOM 640 CB GLN A 38 0.250 5.879 -9.139 1.00 0.00 C ATOM 641 CG GLN A 38 -0.854 5.178 -8.367 1.00 0.00 C ATOM 642 CD GLN A 38 -2.221 5.417 -8.970 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.370 5.550 -10.189 1.00 0.00 O ATOM 644 NE2 GLN A 38 -3.219 5.490 -8.139 1.00 0.00 N ATOM 0 H GLN A 38 2.407 6.687 -10.202 1.00 0.00 H new ATOM 0 HA GLN A 38 1.592 5.938 -7.493 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.027 6.945 -9.180 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.248 5.513 -10.166 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.653 4.107 -8.343 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.849 5.527 -7.334 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.059 5.375 -7.138 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.162 5.662 -8.488 1.00 0.00 H new ATOM 653 N VAL A 39 2.316 3.611 -7.620 1.00 0.00 N ATOM 654 CA VAL A 39 2.851 2.289 -7.626 1.00 0.00 C ATOM 655 C VAL A 39 1.827 1.313 -7.084 1.00 0.00 C ATOM 656 O VAL A 39 0.884 1.702 -6.365 1.00 0.00 O ATOM 657 CB VAL A 39 4.178 2.191 -6.790 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.209 3.200 -7.273 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.915 2.379 -5.301 1.00 0.00 C ATOM 0 H VAL A 39 2.116 3.980 -6.691 1.00 0.00 H new ATOM 0 HA VAL A 39 3.090 2.034 -8.659 1.00 0.00 H new ATOM 0 HB VAL A 39 4.579 1.189 -6.941 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.116 3.108 -6.675 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.443 3.008 -8.320 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.807 4.208 -7.170 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.855 2.305 -4.753 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.472 3.360 -5.131 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.230 1.606 -4.952 1.00 0.00 H new ATOM 669 N SER A 40 1.975 0.083 -7.463 1.00 0.00 N ATOM 670 CA SER A 40 1.173 -0.967 -6.952 1.00 0.00 C ATOM 671 C SER A 40 2.014 -1.700 -5.936 1.00 0.00 C ATOM 672 O SER A 40 3.057 -2.262 -6.270 1.00 0.00 O ATOM 673 CB SER A 40 0.766 -1.908 -8.084 1.00 0.00 C ATOM 674 OG SER A 40 0.306 -1.164 -9.202 1.00 0.00 O ATOM 0 H SER A 40 2.669 -0.218 -8.147 1.00 0.00 H new ATOM 0 HA SER A 40 0.261 -0.583 -6.496 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.615 -2.527 -8.375 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.018 -2.583 -7.741 1.00 0.00 H new ATOM 0 HG SER A 40 0.050 -1.779 -9.921 1.00 0.00 H new ATOM 680 N PHE A 41 1.598 -1.667 -4.720 1.00 0.00 N ATOM 681 CA PHE A 41 2.318 -2.327 -3.668 1.00 0.00 C ATOM 682 C PHE A 41 1.419 -3.331 -3.055 1.00 0.00 C ATOM 683 O PHE A 41 0.245 -3.414 -3.429 1.00 0.00 O ATOM 684 CB PHE A 41 2.842 -1.330 -2.611 1.00 0.00 C ATOM 685 CG PHE A 41 1.807 -0.385 -2.039 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.455 0.774 -2.709 1.00 0.00 C ATOM 687 CD2 PHE A 41 1.200 -0.654 -0.827 1.00 0.00 C ATOM 688 CE1 PHE A 41 0.523 1.638 -2.186 1.00 0.00 C ATOM 689 CE2 PHE A 41 0.264 0.211 -0.300 1.00 0.00 C ATOM 690 CZ PHE A 41 -0.074 1.356 -0.982 1.00 0.00 C ATOM 0 H PHE A 41 0.751 -1.185 -4.417 1.00 0.00 H new ATOM 0 HA PHE A 41 3.198 -2.816 -4.086 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.285 -1.896 -1.791 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.641 -0.739 -3.059 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.920 1.003 -3.657 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.462 -1.552 -0.286 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.260 2.538 -2.722 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.203 -0.011 0.648 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.808 2.033 -0.571 1.00 0.00 H new ATOM 700 N GLU A 42 1.922 -4.105 -2.177 1.00 0.00 N ATOM 701 CA GLU A 42 1.124 -5.102 -1.557 1.00 0.00 C ATOM 702 C GLU A 42 0.858 -4.748 -0.136 1.00 0.00 C ATOM 703 O GLU A 42 1.492 -3.866 0.424 1.00 0.00 O ATOM 704 CB GLU A 42 1.795 -6.449 -1.623 1.00 0.00 C ATOM 705 CG GLU A 42 2.240 -6.825 -3.000 1.00 0.00 C ATOM 706 CD GLU A 42 2.610 -8.254 -3.075 1.00 0.00 C ATOM 707 OE1 GLU A 42 1.692 -9.108 -3.061 1.00 0.00 O ATOM 708 OE2 GLU A 42 3.817 -8.561 -3.143 1.00 0.00 O ATOM 0 H GLU A 42 2.892 -4.072 -1.864 1.00 0.00 H new ATOM 0 HA GLU A 42 0.179 -5.154 -2.098 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.658 -6.449 -0.958 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.106 -7.208 -1.252 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.441 -6.616 -3.712 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.093 -6.211 -3.289 1.00 0.00 H new ATOM 715 N ASN A 43 -0.066 -5.465 0.463 1.00 0.00 N ATOM 716 CA ASN A 43 -0.391 -5.281 1.870 1.00 0.00 C ATOM 717 C ASN A 43 0.777 -5.733 2.730 1.00 0.00 C ATOM 718 O ASN A 43 0.957 -5.281 3.855 1.00 0.00 O ATOM 719 CB ASN A 43 -1.684 -6.019 2.255 1.00 0.00 C ATOM 720 CG ASN A 43 -2.955 -5.227 1.949 1.00 0.00 C ATOM 721 OD1 ASN A 43 -3.898 -5.235 2.727 1.00 0.00 O ATOM 722 ND2 ASN A 43 -3.011 -4.568 0.807 1.00 0.00 N ATOM 0 H ASN A 43 -0.613 -6.189 -0.003 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.569 -4.220 2.046 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.722 -6.970 1.724 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.657 -6.250 3.320 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.854 -4.051 0.558 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.211 -4.576 0.174 1.00 0.00 H new ATOM 729 N GLU A 44 1.604 -6.584 2.142 1.00 0.00 N ATOM 730 CA GLU A 44 2.807 -7.084 2.771 1.00 0.00 C ATOM 731 C GLU A 44 3.899 -6.017 2.765 1.00 0.00 C ATOM 732 O GLU A 44 4.890 -6.137 3.459 1.00 0.00 O ATOM 733 CB GLU A 44 3.291 -8.332 2.045 1.00 0.00 C ATOM 734 CG GLU A 44 2.295 -9.467 2.085 1.00 0.00 C ATOM 735 CD GLU A 44 2.734 -10.681 1.323 1.00 0.00 C ATOM 736 OE1 GLU A 44 3.436 -11.547 1.895 1.00 0.00 O ATOM 737 OE2 GLU A 44 2.388 -10.807 0.142 1.00 0.00 O ATOM 0 H GLU A 44 1.452 -6.949 1.202 1.00 0.00 H new ATOM 0 HA GLU A 44 2.579 -7.338 3.806 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.504 -8.081 1.006 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.228 -8.664 2.491 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.117 -9.746 3.124 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.345 -9.119 1.681 1.00 0.00 H new ATOM 744 N ASP A 45 3.725 -4.983 1.956 1.00 0.00 N ATOM 745 CA ASP A 45 4.693 -3.888 1.924 1.00 0.00 C ATOM 746 C ASP A 45 4.308 -2.849 2.933 1.00 0.00 C ATOM 747 O ASP A 45 5.118 -2.049 3.345 1.00 0.00 O ATOM 748 CB ASP A 45 4.773 -3.204 0.551 1.00 0.00 C ATOM 749 CG ASP A 45 5.298 -4.084 -0.541 1.00 0.00 C ATOM 750 OD1 ASP A 45 6.502 -4.398 -0.562 1.00 0.00 O ATOM 751 OD2 ASP A 45 4.512 -4.483 -1.408 1.00 0.00 O ATOM 0 H ASP A 45 2.935 -4.875 1.320 1.00 0.00 H new ATOM 0 HA ASP A 45 5.666 -4.325 2.147 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.779 -2.853 0.274 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.411 -2.324 0.632 1.00 0.00 H new ATOM 756 N ILE A 46 3.073 -2.869 3.343 1.00 0.00 N ATOM 757 CA ILE A 46 2.568 -1.845 4.215 1.00 0.00 C ATOM 758 C ILE A 46 3.054 -2.044 5.647 1.00 0.00 C ATOM 759 O ILE A 46 2.820 -3.095 6.262 1.00 0.00 O ATOM 760 CB ILE A 46 1.015 -1.744 4.182 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.497 -1.814 2.744 1.00 0.00 C ATOM 762 CG2 ILE A 46 0.573 -0.441 4.817 1.00 0.00 C ATOM 763 CD1 ILE A 46 -1.020 -1.828 2.628 1.00 0.00 C ATOM 0 H ILE A 46 2.394 -3.585 3.087 1.00 0.00 H new ATOM 0 HA ILE A 46 2.965 -0.902 3.839 1.00 0.00 H new ATOM 0 HB ILE A 46 0.603 -2.584 4.742 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.885 -0.961 2.188 1.00 0.00 H new ATOM 0 HG13 ILE A 46 0.895 -2.711 2.270 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.515 -0.374 4.792 1.00 0.00 H new ATOM 0 HG22 ILE A 46 0.915 -0.406 5.851 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.001 0.396 4.265 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.304 -1.879 1.577 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.417 -2.697 3.153 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.427 -0.919 3.070 1.00 0.00 H new ATOM 775 N TYR A 47 3.745 -1.038 6.150 1.00 0.00 N ATOM 776 CA TYR A 47 4.220 -1.006 7.521 1.00 0.00 C ATOM 777 C TYR A 47 3.045 -0.672 8.422 1.00 0.00 C ATOM 778 O TYR A 47 3.020 -1.008 9.600 1.00 0.00 O ATOM 779 CB TYR A 47 5.315 0.061 7.676 1.00 0.00 C ATOM 780 CG TYR A 47 6.727 -0.419 7.438 1.00 0.00 C ATOM 781 CD1 TYR A 47 7.456 0.045 6.354 1.00 0.00 C ATOM 782 CD2 TYR A 47 7.337 -1.318 8.301 1.00 0.00 C ATOM 783 CE1 TYR A 47 8.750 -0.373 6.132 1.00 0.00 C ATOM 784 CE2 TYR A 47 8.634 -1.743 8.083 1.00 0.00 C ATOM 785 CZ TYR A 47 9.335 -1.265 6.998 1.00 0.00 C ATOM 786 OH TYR A 47 10.631 -1.689 6.774 1.00 0.00 O ATOM 0 H TYR A 47 3.995 -0.209 5.611 1.00 0.00 H new ATOM 0 HA TYR A 47 4.642 -1.974 7.792 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.105 0.876 6.983 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.255 0.475 8.683 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.001 0.747 5.671 1.00 0.00 H new ATOM 0 HD2 TYR A 47 6.791 -1.691 9.155 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.302 -0.001 5.281 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.096 -2.446 8.760 1.00 0.00 H new ATOM 0 HH TYR A 47 10.896 -2.317 7.478 1.00 0.00 H new