USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 384 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 19 TYR OH : rot 167:sc= 0.81 USER MOD Set 1.2: A 23 GLN : amide:sc= -0.249 K(o=0.56,f=-11!) USER MOD Single : A 3 MET CE :methyl 170:sc= -1.02 (180deg=-1.54) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.532 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.029 K(o=-0.029,f=-0.83) USER MOD Single : A 14 GLN : amide:sc= -5.23! K(o=-5.2!,f=-0.51) USER MOD Single : A 20 MET CE :methyl 160:sc= -14.8! (180deg=-16.7!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 22:sc= 0.644 USER MOD Single : A 35 SER OG : rot 63:sc= 0.581 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -4.1! C(o=-4.1!,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 18 N LEU A 2 2.254 -0.580 -4.497 1.00 0.00 N ATOM 19 CA LEU A 2 2.564 -1.991 -4.689 1.00 0.00 C ATOM 20 C LEU A 2 3.997 -2.195 -5.145 1.00 0.00 C ATOM 21 O LEU A 2 4.563 -1.336 -5.816 1.00 0.00 O ATOM 22 CB LEU A 2 1.656 -2.556 -5.764 1.00 0.00 C ATOM 23 CG LEU A 2 1.341 -4.001 -5.458 1.00 0.00 C ATOM 24 CD1 LEU A 2 -0.122 -4.092 -5.030 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.596 -4.808 -6.727 1.00 0.00 C ATOM 0 HA LEU A 2 2.419 -2.494 -3.733 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.734 -1.976 -5.816 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.138 -2.477 -6.739 1.00 0.00 H new ATOM 0 HG LEU A 2 1.962 -4.394 -4.653 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.371 -5.129 -4.804 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.280 -3.479 -4.143 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.760 -3.733 -5.837 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.377 -5.859 -6.540 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.953 -4.441 -7.527 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.640 -4.701 -7.022 1.00 0.00 H new ATOM 37 N MET A 3 4.555 -3.359 -4.839 1.00 0.00 N ATOM 38 CA MET A 3 5.904 -3.677 -5.285 1.00 0.00 C ATOM 39 C MET A 3 5.806 -4.532 -6.547 1.00 0.00 C ATOM 40 O MET A 3 5.113 -5.550 -6.553 1.00 0.00 O ATOM 41 CB MET A 3 6.680 -4.426 -4.202 1.00 0.00 C ATOM 42 CG MET A 3 8.182 -4.222 -4.425 1.00 0.00 C ATOM 43 SD MET A 3 8.711 -5.146 -5.886 1.00 0.00 S ATOM 44 CE MET A 3 10.385 -4.470 -5.966 1.00 0.00 C ATOM 0 H MET A 3 4.101 -4.090 -4.291 1.00 0.00 H new ATOM 0 HA MET A 3 6.441 -2.752 -5.495 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.394 -4.062 -3.215 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.437 -5.488 -4.232 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.400 -3.162 -4.555 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.738 -4.557 -3.550 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.969 -5.031 -6.695 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.341 -3.423 -6.265 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.856 -4.548 -4.986 1.00 0.00 H new ATOM 54 N ILE A 4 6.462 -4.109 -7.620 1.00 0.00 N ATOM 55 CA ILE A 4 6.384 -4.852 -8.875 1.00 0.00 C ATOM 56 C ILE A 4 7.684 -5.567 -9.202 1.00 0.00 C ATOM 57 O ILE A 4 7.702 -6.782 -9.392 1.00 0.00 O ATOM 58 CB ILE A 4 6.055 -3.893 -10.019 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.686 -3.247 -9.765 1.00 0.00 C ATOM 60 CG2 ILE A 4 6.054 -4.650 -11.352 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.552 -4.230 -10.093 1.00 0.00 C ATOM 0 H ILE A 4 7.044 -3.272 -7.650 1.00 0.00 H new ATOM 0 HA ILE A 4 5.602 -5.602 -8.757 1.00 0.00 H new ATOM 0 HB ILE A 4 6.812 -3.110 -10.069 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.613 -2.935 -8.723 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.583 -2.349 -10.375 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.819 -3.960 -12.162 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.037 -5.088 -11.522 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.305 -5.441 -11.320 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.591 -3.752 -9.906 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.615 -4.521 -11.142 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.645 -5.116 -9.465 1.00 0.00 H new ATOM 73 N THR A 5 8.759 -4.807 -9.317 1.00 0.00 N ATOM 74 CA THR A 5 10.037 -5.386 -9.677 1.00 0.00 C ATOM 75 C THR A 5 11.141 -4.419 -9.362 1.00 0.00 C ATOM 76 O THR A 5 10.958 -3.461 -8.618 1.00 0.00 O ATOM 77 CB THR A 5 10.053 -5.684 -11.192 1.00 0.00 C ATOM 78 OG1 THR A 5 11.105 -6.594 -11.486 1.00 0.00 O ATOM 79 CG2 THR A 5 10.263 -4.381 -11.990 1.00 0.00 C ATOM 0 H THR A 5 8.771 -3.798 -9.168 1.00 0.00 H new ATOM 0 HA THR A 5 10.185 -6.306 -9.112 1.00 0.00 H new ATOM 0 HB THR A 5 9.097 -6.123 -11.476 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.114 -6.784 -12.447 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.272 -4.605 -13.057 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.452 -3.686 -11.772 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.214 -3.929 -11.706 1.00 0.00 H new ATOM 87 N SER A 6 12.267 -4.647 -9.987 1.00 0.00 N ATOM 88 CA SER A 6 13.388 -3.767 -9.840 1.00 0.00 C ATOM 89 C SER A 6 14.084 -3.679 -11.173 1.00 0.00 C ATOM 90 O SER A 6 14.218 -4.679 -11.887 1.00 0.00 O ATOM 91 CB SER A 6 14.333 -4.240 -8.765 1.00 0.00 C ATOM 92 OG SER A 6 14.246 -5.657 -8.628 1.00 0.00 O ATOM 0 H SER A 6 12.428 -5.442 -10.606 1.00 0.00 H new ATOM 0 HA SER A 6 13.041 -2.782 -9.529 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.354 -3.953 -9.015 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.089 -3.759 -7.818 1.00 0.00 H new ATOM 0 HG SER A 6 14.864 -5.957 -7.929 1.00 0.00 H new ATOM 98 N PHE A 7 14.478 -2.482 -11.532 1.00 0.00 N ATOM 99 CA PHE A 7 15.106 -2.262 -12.812 1.00 0.00 C ATOM 100 C PHE A 7 16.590 -2.010 -12.663 1.00 0.00 C ATOM 101 O PHE A 7 17.024 -1.245 -11.802 1.00 0.00 O ATOM 102 CB PHE A 7 14.417 -1.074 -13.478 1.00 0.00 C ATOM 103 CG PHE A 7 13.018 -1.485 -13.899 1.00 0.00 C ATOM 104 CD1 PHE A 7 12.812 -2.697 -14.561 1.00 0.00 C ATOM 105 CD2 PHE A 7 11.922 -0.657 -13.637 1.00 0.00 C ATOM 106 CE1 PHE A 7 11.527 -3.080 -14.956 1.00 0.00 C ATOM 107 CE2 PHE A 7 10.639 -1.038 -14.044 1.00 0.00 C ATOM 108 CZ PHE A 7 10.443 -2.253 -14.698 1.00 0.00 C ATOM 0 H PHE A 7 14.375 -1.646 -10.957 1.00 0.00 H new ATOM 0 HA PHE A 7 15.000 -3.154 -13.430 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.370 -0.231 -12.788 1.00 0.00 H new ATOM 0 HB3 PHE A 7 14.989 -0.745 -14.345 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.652 -3.343 -14.769 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.066 0.280 -13.119 1.00 0.00 H new ATOM 0 HE1 PHE A 7 11.378 -4.022 -15.463 1.00 0.00 H new ATOM 0 HE2 PHE A 7 9.798 -0.389 -13.851 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.450 -2.550 -15.003 1.00 0.00 H new ATOM 118 N ALA A 8 17.365 -2.663 -13.520 1.00 0.00 N ATOM 119 CA ALA A 8 18.808 -2.508 -13.498 1.00 0.00 C ATOM 120 C ALA A 8 19.153 -1.041 -13.499 1.00 0.00 C ATOM 121 O ALA A 8 20.191 -0.633 -12.978 1.00 0.00 O ATOM 122 CB ALA A 8 19.430 -3.165 -14.725 1.00 0.00 C ATOM 0 H ALA A 8 17.017 -3.302 -14.235 1.00 0.00 H new ATOM 0 HA ALA A 8 19.199 -2.985 -12.599 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.512 -3.041 -14.695 1.00 0.00 H new ATOM 0 HB2 ALA A 8 19.187 -4.227 -14.731 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.036 -2.697 -15.627 1.00 0.00 H new ATOM 128 N ASN A 9 18.271 -0.251 -14.092 1.00 0.00 N ATOM 129 CA ASN A 9 18.489 1.178 -14.160 1.00 0.00 C ATOM 130 C ASN A 9 17.249 1.949 -13.748 1.00 0.00 C ATOM 131 O ASN A 9 16.124 1.520 -13.996 1.00 0.00 O ATOM 132 CB ASN A 9 18.872 1.589 -15.576 1.00 0.00 C ATOM 133 CG ASN A 9 20.376 1.436 -15.789 1.00 0.00 C ATOM 134 OD1 ASN A 9 21.171 1.938 -14.990 1.00 0.00 O ATOM 135 ND2 ASN A 9 20.816 0.776 -16.823 1.00 0.00 N ATOM 0 H ASN A 9 17.407 -0.575 -14.528 1.00 0.00 H new ATOM 0 HA ASN A 9 19.299 1.415 -13.470 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.332 0.976 -16.298 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.577 2.623 -15.753 1.00 0.00 H new ATOM 0 HD21 ASN A 9 21.820 0.673 -16.973 1.00 0.00 H new ATOM 0 HD22 ASN A 9 20.157 0.362 -17.482 1.00 0.00 H new ATOM 142 N PRO A 10 17.440 3.099 -13.167 1.00 0.00 N ATOM 143 CA PRO A 10 16.319 3.985 -12.753 1.00 0.00 C ATOM 144 C PRO A 10 15.692 4.596 -13.990 1.00 0.00 C ATOM 145 O PRO A 10 14.477 4.686 -14.109 1.00 0.00 O ATOM 146 CB PRO A 10 16.996 5.042 -11.893 1.00 0.00 C ATOM 147 CG PRO A 10 18.370 5.117 -12.453 1.00 0.00 C ATOM 148 CD PRO A 10 18.745 3.691 -12.838 1.00 0.00 C ATOM 0 HA PRO A 10 15.521 3.474 -12.215 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.483 6.002 -11.958 1.00 0.00 H new ATOM 0 HB3 PRO A 10 17.006 4.757 -10.841 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.402 5.777 -13.320 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.069 5.520 -11.720 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.428 3.666 -13.687 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.235 3.165 -12.019 1.00 0.00 H new ATOM 156 N ARG A 11 16.545 4.971 -14.938 1.00 0.00 N ATOM 157 CA ARG A 11 16.070 5.514 -16.203 1.00 0.00 C ATOM 158 C ARG A 11 15.198 4.435 -16.813 1.00 0.00 C ATOM 159 O ARG A 11 14.049 4.664 -17.189 1.00 0.00 O ATOM 160 CB ARG A 11 17.253 5.833 -17.132 1.00 0.00 C ATOM 161 CG ARG A 11 18.528 6.034 -16.303 1.00 0.00 C ATOM 162 CD ARG A 11 19.661 6.528 -17.207 1.00 0.00 C ATOM 163 NE ARG A 11 20.744 7.070 -16.392 1.00 0.00 N ATOM 164 CZ ARG A 11 20.778 8.360 -16.044 1.00 0.00 C ATOM 165 NH1 ARG A 11 19.848 9.177 -16.458 1.00 0.00 N ATOM 166 NH2 ARG A 11 21.742 8.806 -15.287 1.00 0.00 N ATOM 0 H ARG A 11 17.560 4.909 -14.855 1.00 0.00 H new ATOM 0 HA ARG A 11 15.519 6.443 -16.057 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.396 5.021 -17.845 1.00 0.00 H new ATOM 0 HB3 ARG A 11 17.040 6.731 -17.711 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.345 6.755 -15.506 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.814 5.097 -15.825 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.032 5.708 -17.822 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.288 7.293 -17.888 1.00 0.00 H new ATOM 0 HE ARG A 11 21.492 6.450 -16.081 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.092 8.832 -17.049 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.877 10.161 -16.190 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.470 8.170 -14.961 1.00 0.00 H new ATOM 0 HH22 ARG A 11 21.768 9.790 -15.021 1.00 0.00 H new ATOM 180 N VAL A 12 15.758 3.234 -16.814 1.00 0.00 N ATOM 181 CA VAL A 12 15.059 2.053 -17.275 1.00 0.00 C ATOM 182 C VAL A 12 13.732 1.990 -16.548 1.00 0.00 C ATOM 183 O VAL A 12 12.672 1.738 -17.127 1.00 0.00 O ATOM 184 CB VAL A 12 15.910 0.832 -16.903 1.00 0.00 C ATOM 185 CG1 VAL A 12 15.044 -0.411 -16.703 1.00 0.00 C ATOM 186 CG2 VAL A 12 16.937 0.567 -17.993 1.00 0.00 C ATOM 0 H VAL A 12 16.710 3.055 -16.494 1.00 0.00 H new ATOM 0 HA VAL A 12 14.892 2.075 -18.352 1.00 0.00 H new ATOM 0 HB VAL A 12 16.417 1.050 -15.963 1.00 0.00 H new ATOM 0 HG11 VAL A 12 15.678 -1.258 -16.440 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.329 -0.231 -15.901 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.507 -0.632 -17.625 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.538 -0.301 -17.723 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.425 0.375 -18.936 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.585 1.437 -18.102 1.00 0.00 H new ATOM 196 N ALA A 13 13.830 2.226 -15.257 1.00 0.00 N ATOM 197 CA ALA A 13 12.689 2.204 -14.378 1.00 0.00 C ATOM 198 C ALA A 13 11.720 3.314 -14.717 1.00 0.00 C ATOM 199 O ALA A 13 10.573 3.057 -15.095 1.00 0.00 O ATOM 200 CB ALA A 13 13.176 2.359 -12.935 1.00 0.00 C ATOM 0 H ALA A 13 14.711 2.439 -14.789 1.00 0.00 H new ATOM 0 HA ALA A 13 12.166 1.255 -14.499 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.321 2.344 -12.259 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.849 1.538 -12.688 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.705 3.306 -12.829 1.00 0.00 H new ATOM 206 N GLN A 14 12.181 4.545 -14.579 1.00 0.00 N ATOM 207 CA GLN A 14 11.338 5.679 -14.876 1.00 0.00 C ATOM 208 C GLN A 14 10.702 5.471 -16.238 1.00 0.00 C ATOM 209 O GLN A 14 9.507 5.674 -16.406 1.00 0.00 O ATOM 210 CB GLN A 14 12.155 6.969 -14.854 1.00 0.00 C ATOM 211 CG GLN A 14 12.744 7.174 -13.453 1.00 0.00 C ATOM 212 CD GLN A 14 14.005 8.032 -13.542 1.00 0.00 C ATOM 213 OE1 GLN A 14 13.965 9.234 -13.281 1.00 0.00 O ATOM 214 NE2 GLN A 14 15.120 7.479 -13.913 1.00 0.00 N ATOM 0 H GLN A 14 13.124 4.779 -14.267 1.00 0.00 H new ATOM 0 HA GLN A 14 10.557 5.766 -14.120 1.00 0.00 H new ATOM 0 HB2 GLN A 14 12.955 6.919 -15.593 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.525 7.817 -15.123 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.010 7.656 -12.807 1.00 0.00 H new ATOM 0 HG3 GLN A 14 12.980 6.210 -13.003 1.00 0.00 H new ATOM 0 HE21 GLN A 14 15.148 6.482 -14.128 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.968 8.041 -13.989 1.00 0.00 H new ATOM 223 N ALA A 15 11.506 5.028 -17.197 1.00 0.00 N ATOM 224 CA ALA A 15 10.999 4.763 -18.534 1.00 0.00 C ATOM 225 C ALA A 15 9.823 3.791 -18.467 1.00 0.00 C ATOM 226 O ALA A 15 8.752 4.066 -19.010 1.00 0.00 O ATOM 227 CB ALA A 15 12.104 4.169 -19.414 1.00 0.00 C ATOM 0 H ALA A 15 12.502 4.847 -17.074 1.00 0.00 H new ATOM 0 HA ALA A 15 10.664 5.705 -18.969 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.710 3.976 -20.412 1.00 0.00 H new ATOM 0 HB2 ALA A 15 12.933 4.873 -19.481 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.456 3.235 -18.976 1.00 0.00 H new ATOM 233 N PHE A 16 10.027 2.655 -17.800 1.00 0.00 N ATOM 234 CA PHE A 16 8.967 1.655 -17.678 1.00 0.00 C ATOM 235 C PHE A 16 7.752 2.241 -17.001 1.00 0.00 C ATOM 236 O PHE A 16 6.674 2.297 -17.578 1.00 0.00 O ATOM 237 CB PHE A 16 9.426 0.465 -16.843 1.00 0.00 C ATOM 238 CG PHE A 16 8.291 -0.530 -16.710 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.811 -1.199 -17.839 1.00 0.00 C ATOM 240 CD2 PHE A 16 7.770 -0.835 -15.446 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.811 -2.171 -17.706 1.00 0.00 C ATOM 242 CE2 PHE A 16 6.762 -1.798 -15.314 1.00 0.00 C ATOM 243 CZ PHE A 16 6.292 -2.473 -16.444 1.00 0.00 C ATOM 0 H PHE A 16 10.904 2.406 -17.342 1.00 0.00 H new ATOM 0 HA PHE A 16 8.722 1.332 -18.690 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.287 -0.011 -17.312 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.746 0.801 -15.857 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.211 -0.967 -18.815 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.147 -0.326 -14.571 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.441 -2.687 -18.579 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.349 -2.019 -14.341 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.527 -3.229 -16.342 1.00 0.00 H new ATOM 253 N VAL A 17 7.932 2.658 -15.764 1.00 0.00 N ATOM 254 CA VAL A 17 6.834 3.220 -15.016 1.00 0.00 C ATOM 255 C VAL A 17 6.253 4.387 -15.785 1.00 0.00 C ATOM 256 O VAL A 17 5.039 4.502 -15.906 1.00 0.00 O ATOM 257 CB VAL A 17 7.313 3.645 -13.641 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.143 2.509 -13.047 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.164 4.898 -13.762 1.00 0.00 C ATOM 0 H VAL A 17 8.819 2.618 -15.263 1.00 0.00 H new ATOM 0 HA VAL A 17 6.052 2.473 -14.880 1.00 0.00 H new ATOM 0 HB VAL A 17 6.462 3.861 -12.996 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.497 2.796 -12.057 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.528 1.613 -12.967 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.997 2.306 -13.693 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.507 5.202 -12.773 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.025 4.693 -14.398 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.571 5.700 -14.202 1.00 0.00 H new ATOM 269 N ASP A 18 7.121 5.230 -16.344 1.00 0.00 N ATOM 270 CA ASP A 18 6.635 6.341 -17.138 1.00 0.00 C ATOM 271 C ASP A 18 5.839 5.746 -18.281 1.00 0.00 C ATOM 272 O ASP A 18 4.768 6.232 -18.643 1.00 0.00 O ATOM 273 CB ASP A 18 7.790 7.193 -17.681 1.00 0.00 C ATOM 274 CG ASP A 18 7.240 8.408 -18.412 1.00 0.00 C ATOM 275 OD1 ASP A 18 6.617 9.229 -17.768 1.00 0.00 O ATOM 276 OD2 ASP A 18 7.447 8.502 -19.605 1.00 0.00 O ATOM 0 H ASP A 18 8.135 5.163 -16.262 1.00 0.00 H new ATOM 0 HA ASP A 18 6.021 7.001 -16.525 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.434 7.512 -16.862 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.405 6.599 -18.357 1.00 0.00 H new ATOM 281 N TYR A 19 6.352 4.643 -18.810 1.00 0.00 N ATOM 282 CA TYR A 19 5.662 3.937 -19.866 1.00 0.00 C ATOM 283 C TYR A 19 4.346 3.431 -19.285 1.00 0.00 C ATOM 284 O TYR A 19 3.267 3.810 -19.723 1.00 0.00 O ATOM 285 CB TYR A 19 6.499 2.752 -20.379 1.00 0.00 C ATOM 286 CG TYR A 19 5.564 1.610 -20.656 1.00 0.00 C ATOM 287 CD1 TYR A 19 4.667 1.712 -21.710 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.564 0.475 -19.834 1.00 0.00 C ATOM 289 CE1 TYR A 19 3.758 0.690 -21.957 1.00 0.00 C ATOM 290 CE2 TYR A 19 4.655 -0.558 -20.082 1.00 0.00 C ATOM 291 CZ TYR A 19 3.751 -0.448 -21.148 1.00 0.00 C ATOM 292 OH TYR A 19 2.849 -1.453 -21.409 1.00 0.00 O ATOM 0 H TYR A 19 7.237 4.225 -18.524 1.00 0.00 H new ATOM 0 HA TYR A 19 5.490 4.603 -20.711 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.039 3.030 -21.284 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.245 2.463 -19.638 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.675 2.589 -22.341 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.262 0.399 -19.014 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.057 0.776 -22.774 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.649 -1.437 -19.455 1.00 0.00 H new ATOM 0 HH TYR A 19 3.097 -2.255 -20.903 1.00 0.00 H new ATOM 302 N MET A 20 4.451 2.588 -18.262 1.00 0.00 N ATOM 303 CA MET A 20 3.272 2.057 -17.595 1.00 0.00 C ATOM 304 C MET A 20 2.322 3.211 -17.331 1.00 0.00 C ATOM 305 O MET A 20 1.123 3.151 -17.621 1.00 0.00 O ATOM 306 CB MET A 20 3.678 1.404 -16.272 1.00 0.00 C ATOM 307 CG MET A 20 4.646 0.252 -16.550 1.00 0.00 C ATOM 308 SD MET A 20 4.072 -1.243 -15.715 1.00 0.00 S ATOM 309 CE MET A 20 2.433 -1.313 -16.452 1.00 0.00 C ATOM 0 H MET A 20 5.338 2.260 -17.880 1.00 0.00 H new ATOM 0 HA MET A 20 2.788 1.306 -18.219 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.149 2.140 -15.620 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.795 1.034 -15.750 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.717 0.076 -17.623 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.646 0.513 -16.203 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.036 -2.324 -16.361 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.772 -0.616 -15.937 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.496 -1.042 -17.506 1.00 0.00 H new ATOM 319 N ALA A 21 2.900 4.276 -16.802 1.00 0.00 N ATOM 320 CA ALA A 21 2.167 5.486 -16.503 1.00 0.00 C ATOM 321 C ALA A 21 1.506 6.000 -17.773 1.00 0.00 C ATOM 322 O ALA A 21 0.381 6.495 -17.740 1.00 0.00 O ATOM 323 CB ALA A 21 3.132 6.531 -15.944 1.00 0.00 C ATOM 0 H ALA A 21 3.892 4.322 -16.569 1.00 0.00 H new ATOM 0 HA ALA A 21 1.395 5.283 -15.761 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.585 7.446 -15.716 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.595 6.149 -15.034 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.905 6.744 -16.682 1.00 0.00 H new ATOM 329 N THR A 22 2.192 5.836 -18.901 1.00 0.00 N ATOM 330 CA THR A 22 1.644 6.243 -20.179 1.00 0.00 C ATOM 331 C THR A 22 0.372 5.443 -20.407 1.00 0.00 C ATOM 332 O THR A 22 -0.643 5.962 -20.873 1.00 0.00 O ATOM 333 CB THR A 22 2.682 5.976 -21.282 1.00 0.00 C ATOM 334 OG1 THR A 22 2.796 7.121 -22.117 1.00 0.00 O ATOM 335 CG2 THR A 22 2.275 4.762 -22.130 1.00 0.00 C ATOM 0 H THR A 22 3.124 5.425 -18.950 1.00 0.00 H new ATOM 0 HA THR A 22 1.409 7.307 -20.195 1.00 0.00 H new ATOM 0 HB THR A 22 3.642 5.766 -20.810 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.459 6.950 -22.818 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.023 4.591 -22.904 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.204 3.880 -21.493 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.308 4.951 -22.596 1.00 0.00 H new ATOM 343 N GLN A 23 0.441 4.175 -20.018 1.00 0.00 N ATOM 344 CA GLN A 23 -0.697 3.279 -20.115 1.00 0.00 C ATOM 345 C GLN A 23 -1.709 3.658 -19.055 1.00 0.00 C ATOM 346 O GLN A 23 -2.810 3.102 -18.986 1.00 0.00 O ATOM 347 CB GLN A 23 -0.256 1.849 -19.872 1.00 0.00 C ATOM 348 CG GLN A 23 -1.159 0.892 -20.654 1.00 0.00 C ATOM 349 CD GLN A 23 -0.852 -0.532 -20.230 1.00 0.00 C ATOM 350 OE1 GLN A 23 -1.763 -1.296 -19.891 1.00 0.00 O ATOM 351 NE2 GLN A 23 0.384 -0.932 -20.230 1.00 0.00 N ATOM 0 H GLN A 23 1.281 3.745 -19.630 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.133 3.360 -21.111 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.781 1.720 -20.181 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.302 1.620 -18.807 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.207 1.124 -20.465 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.995 1.010 -21.725 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.127 -0.292 -20.512 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.611 -1.886 -19.948 1.00 0.00 H new ATOM 360 N GLY A 24 -1.302 4.581 -18.206 1.00 0.00 N ATOM 361 CA GLY A 24 -2.135 5.018 -17.113 1.00 0.00 C ATOM 362 C GLY A 24 -1.859 4.140 -15.915 1.00 0.00 C ATOM 363 O GLY A 24 -2.516 4.232 -14.883 1.00 0.00 O ATOM 0 H GLY A 24 -0.394 5.042 -18.256 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.928 6.061 -16.873 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.187 4.958 -17.392 1.00 0.00 H new ATOM 367 N VAL A 25 -0.863 3.291 -16.086 1.00 0.00 N ATOM 368 CA VAL A 25 -0.430 2.367 -15.059 1.00 0.00 C ATOM 369 C VAL A 25 0.745 2.984 -14.349 1.00 0.00 C ATOM 370 O VAL A 25 1.871 2.981 -14.830 1.00 0.00 O ATOM 371 CB VAL A 25 -0.067 1.046 -15.713 1.00 0.00 C ATOM 372 CG1 VAL A 25 0.009 -0.017 -14.640 1.00 0.00 C ATOM 373 CG2 VAL A 25 -1.145 0.667 -16.743 1.00 0.00 C ATOM 0 H VAL A 25 -0.327 3.224 -16.951 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.216 2.173 -14.330 1.00 0.00 H new ATOM 0 HB VAL A 25 0.893 1.131 -16.221 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.269 -0.974 -15.093 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.770 0.257 -13.909 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.957 -0.102 -14.143 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.883 -0.282 -17.212 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.108 0.571 -16.243 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.208 1.443 -17.506 1.00 0.00 H new ATOM 383 N ILE A 26 0.445 3.577 -13.225 1.00 0.00 N ATOM 384 CA ILE A 26 1.442 4.289 -12.476 1.00 0.00 C ATOM 385 C ILE A 26 2.338 3.407 -11.630 1.00 0.00 C ATOM 386 O ILE A 26 1.911 2.824 -10.633 1.00 0.00 O ATOM 387 CB ILE A 26 0.765 5.290 -11.559 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.504 5.841 -12.221 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.746 6.415 -11.284 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.693 4.939 -11.857 1.00 0.00 C ATOM 0 H ILE A 26 -0.486 3.580 -12.808 1.00 0.00 H new ATOM 0 HA ILE A 26 2.078 4.773 -13.218 1.00 0.00 H new ATOM 0 HB ILE A 26 0.475 4.809 -10.625 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.690 6.862 -11.886 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.378 5.878 -13.303 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.282 7.149 -10.626 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.638 6.011 -10.806 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.023 6.894 -12.223 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.599 5.325 -12.324 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.504 3.926 -12.213 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.821 4.925 -10.775 1.00 0.00 H new ATOM 402 N LEU A 27 3.611 3.411 -11.989 1.00 0.00 N ATOM 403 CA LEU A 27 4.618 2.714 -11.221 1.00 0.00 C ATOM 404 C LEU A 27 5.471 3.781 -10.573 1.00 0.00 C ATOM 405 O LEU A 27 5.068 4.944 -10.527 1.00 0.00 O ATOM 406 CB LEU A 27 5.502 1.821 -12.080 1.00 0.00 C ATOM 407 CG LEU A 27 4.991 0.398 -12.024 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.128 0.167 -13.249 1.00 0.00 C ATOM 409 CD2 LEU A 27 6.189 -0.558 -12.026 1.00 0.00 C ATOM 0 H LEU A 27 3.969 3.894 -12.813 1.00 0.00 H new ATOM 0 HA LEU A 27 4.131 2.061 -10.497 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.504 2.177 -13.110 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.532 1.863 -11.726 1.00 0.00 H new ATOM 0 HG LEU A 27 4.405 0.223 -11.122 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.744 -0.853 -13.237 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.294 0.869 -13.244 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.725 0.319 -14.148 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.833 -1.587 -11.986 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.771 -0.410 -12.936 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.816 -0.357 -11.158 1.00 0.00 H new ATOM 421 N THR A 28 6.644 3.409 -10.114 1.00 0.00 N ATOM 422 CA THR A 28 7.545 4.363 -9.508 1.00 0.00 C ATOM 423 C THR A 28 8.789 3.629 -9.048 1.00 0.00 C ATOM 424 O THR A 28 8.748 2.426 -8.773 1.00 0.00 O ATOM 425 CB THR A 28 6.874 5.062 -8.313 1.00 0.00 C ATOM 426 OG1 THR A 28 5.994 6.074 -8.778 1.00 0.00 O ATOM 427 CG2 THR A 28 7.928 5.704 -7.411 1.00 0.00 C ATOM 0 H THR A 28 6.997 2.453 -10.149 1.00 0.00 H new ATOM 0 HA THR A 28 7.809 5.127 -10.240 1.00 0.00 H new ATOM 0 HB THR A 28 6.317 4.315 -7.747 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.744 5.889 -9.707 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.437 6.194 -6.570 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.605 4.935 -7.038 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.494 6.441 -7.981 1.00 0.00 H new ATOM 435 N ILE A 29 9.888 4.352 -8.963 1.00 0.00 N ATOM 436 CA ILE A 29 11.140 3.767 -8.529 1.00 0.00 C ATOM 437 C ILE A 29 11.306 4.006 -7.035 1.00 0.00 C ATOM 438 O ILE A 29 11.070 5.118 -6.552 1.00 0.00 O ATOM 439 CB ILE A 29 12.310 4.396 -9.296 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.786 5.142 -10.532 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.277 3.300 -9.750 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.122 4.152 -11.497 1.00 0.00 C ATOM 0 H ILE A 29 9.939 5.345 -9.189 1.00 0.00 H new ATOM 0 HA ILE A 29 11.132 2.696 -8.730 1.00 0.00 H new ATOM 0 HB ILE A 29 12.826 5.096 -8.639 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.069 5.905 -10.230 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.607 5.656 -11.032 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.107 3.750 -10.295 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.660 2.769 -8.879 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.753 2.599 -10.401 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.753 4.688 -12.371 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.851 3.405 -11.811 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.289 3.658 -10.996 1.00 0.00 H new ATOM 536 N SER A 35 16.738 -0.151 -8.793 1.00 0.00 N ATOM 537 CA SER A 35 15.509 0.567 -9.118 1.00 0.00 C ATOM 538 C SER A 35 14.262 -0.263 -8.844 1.00 0.00 C ATOM 539 O SER A 35 13.621 -0.760 -9.775 1.00 0.00 O ATOM 540 CB SER A 35 15.554 0.985 -10.584 1.00 0.00 C ATOM 541 OG SER A 35 16.908 0.975 -11.031 1.00 0.00 O ATOM 0 HA SER A 35 15.449 1.445 -8.475 1.00 0.00 H new ATOM 0 HB2 SER A 35 14.954 0.304 -11.188 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.126 1.980 -10.705 1.00 0.00 H new ATOM 0 HG SER A 35 17.261 0.062 -10.984 1.00 0.00 H new ATOM 547 N ASP A 36 13.906 -0.384 -7.565 1.00 0.00 N ATOM 548 CA ASP A 36 12.706 -1.120 -7.194 1.00 0.00 C ATOM 549 C ASP A 36 11.541 -0.397 -7.805 1.00 0.00 C ATOM 550 O ASP A 36 11.316 0.783 -7.534 1.00 0.00 O ATOM 551 CB ASP A 36 12.511 -1.181 -5.675 1.00 0.00 C ATOM 552 CG ASP A 36 12.928 -2.534 -5.114 1.00 0.00 C ATOM 553 OD1 ASP A 36 13.767 -3.182 -5.709 1.00 0.00 O ATOM 554 OD2 ASP A 36 12.406 -2.901 -4.080 1.00 0.00 O ATOM 0 H ASP A 36 14.425 0.013 -6.782 1.00 0.00 H new ATOM 0 HA ASP A 36 12.792 -2.146 -7.551 1.00 0.00 H new ATOM 0 HB2 ASP A 36 13.095 -0.393 -5.200 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.465 -0.992 -5.433 1.00 0.00 H new ATOM 559 N VAL A 37 10.826 -1.092 -8.642 1.00 0.00 N ATOM 560 CA VAL A 37 9.705 -0.501 -9.315 1.00 0.00 C ATOM 561 C VAL A 37 8.421 -0.885 -8.624 1.00 0.00 C ATOM 562 O VAL A 37 8.031 -2.054 -8.597 1.00 0.00 O ATOM 563 CB VAL A 37 9.689 -0.936 -10.776 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.435 0.291 -11.652 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.049 -1.545 -11.150 1.00 0.00 C ATOM 0 H VAL A 37 10.999 -2.070 -8.875 1.00 0.00 H new ATOM 0 HA VAL A 37 9.797 0.585 -9.280 1.00 0.00 H new ATOM 0 HB VAL A 37 8.906 -1.678 -10.928 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.421 -0.007 -12.700 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.475 0.734 -11.388 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.228 1.022 -11.493 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.034 -1.855 -12.195 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.833 -0.802 -11.003 1.00 0.00 H new ATOM 0 HG23 VAL A 37 11.246 -2.411 -10.518 1.00 0.00 H new ATOM 575 N TRP A 38 7.775 0.109 -8.061 1.00 0.00 N ATOM 576 CA TRP A 38 6.536 -0.117 -7.364 1.00 0.00 C ATOM 577 C TRP A 38 5.366 0.288 -8.238 1.00 0.00 C ATOM 578 O TRP A 38 5.510 1.126 -9.128 1.00 0.00 O ATOM 579 CB TRP A 38 6.515 0.683 -6.066 1.00 0.00 C ATOM 580 CG TRP A 38 7.283 -0.036 -5.023 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.575 -0.436 -5.100 1.00 0.00 C ATOM 582 CD2 TRP A 38 6.801 -0.438 -3.736 1.00 0.00 C ATOM 583 NE1 TRP A 38 8.908 -1.068 -3.911 1.00 0.00 N ATOM 584 CE2 TRP A 38 7.834 -1.094 -3.037 1.00 0.00 C ATOM 585 CE3 TRP A 38 5.559 -0.293 -3.123 1.00 0.00 C ATOM 586 CZ2 TRP A 38 7.630 -1.589 -1.748 1.00 0.00 C ATOM 587 CZ3 TRP A 38 5.342 -0.780 -1.845 1.00 0.00 C ATOM 588 CH2 TRP A 38 6.373 -1.433 -1.148 1.00 0.00 C ATOM 0 H TRP A 38 8.088 1.080 -8.073 1.00 0.00 H new ATOM 0 HA TRP A 38 6.452 -1.178 -7.129 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.944 1.672 -6.230 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.487 0.832 -5.736 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.233 -0.288 -5.943 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.826 -1.463 -3.707 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.757 0.204 -3.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.430 -2.086 -1.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.375 -0.657 -1.381 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.197 -1.814 -0.153 1.00 0.00 H new ATOM 599 N LEU A 39 4.216 -0.300 -7.965 1.00 0.00 N ATOM 600 CA LEU A 39 3.008 0.002 -8.711 1.00 0.00 C ATOM 601 C LEU A 39 2.102 0.838 -7.839 1.00 0.00 C ATOM 602 O LEU A 39 1.838 0.489 -6.688 1.00 0.00 O ATOM 603 CB LEU A 39 2.268 -1.291 -9.086 1.00 0.00 C ATOM 604 CG LEU A 39 1.675 -1.233 -10.496 1.00 0.00 C ATOM 605 CD1 LEU A 39 0.546 -2.249 -10.594 1.00 0.00 C ATOM 606 CD2 LEU A 39 1.089 0.130 -10.780 1.00 0.00 C ATOM 0 H LEU A 39 4.093 -0.994 -7.227 1.00 0.00 H new ATOM 0 HA LEU A 39 3.276 0.536 -9.623 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.956 -2.134 -9.018 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.470 -1.472 -8.366 1.00 0.00 H new ATOM 0 HG LEU A 39 2.470 -1.444 -11.212 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.114 -2.218 -11.594 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.937 -3.247 -10.398 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.223 -2.010 -9.860 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.674 0.145 -11.788 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.300 0.344 -10.060 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.870 0.886 -10.698 1.00 0.00 H new ATOM 618 N ALA A 40 1.605 1.914 -8.398 1.00 0.00 N ATOM 619 CA ALA A 40 0.693 2.774 -7.677 1.00 0.00 C ATOM 620 C ALA A 40 -0.704 2.393 -8.108 1.00 0.00 C ATOM 621 O ALA A 40 -1.621 2.283 -7.300 1.00 0.00 O ATOM 622 CB ALA A 40 0.987 4.233 -7.991 1.00 0.00 C ATOM 0 H ALA A 40 1.815 2.217 -9.349 1.00 0.00 H new ATOM 0 HA ALA A 40 0.803 2.652 -6.599 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.294 4.870 -7.442 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.009 4.470 -7.696 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.869 4.406 -9.061 1.00 0.00 H new ATOM 628 N ASP A 41 -0.827 2.114 -9.399 1.00 0.00 N ATOM 629 CA ASP A 41 -2.085 1.653 -9.954 1.00 0.00 C ATOM 630 C ASP A 41 -2.250 0.204 -9.540 1.00 0.00 C ATOM 631 O ASP A 41 -2.396 -0.671 -10.376 1.00 0.00 O ATOM 632 CB ASP A 41 -2.061 1.732 -11.489 1.00 0.00 C ATOM 633 CG ASP A 41 -3.481 1.790 -12.046 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.418 1.645 -11.280 1.00 0.00 O ATOM 635 OD2 ASP A 41 -3.619 1.975 -13.241 1.00 0.00 O ATOM 0 H ASP A 41 -0.070 2.200 -10.078 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.904 2.274 -9.591 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.504 2.615 -11.804 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.540 0.865 -11.895 1.00 0.00 H new ATOM 640 N GLU A 42 -2.160 -0.046 -8.244 1.00 0.00 N ATOM 641 CA GLU A 42 -2.237 -1.402 -7.720 1.00 0.00 C ATOM 642 C GLU A 42 -3.218 -2.275 -8.491 1.00 0.00 C ATOM 643 O GLU A 42 -2.967 -3.464 -8.670 1.00 0.00 O ATOM 644 CB GLU A 42 -2.571 -1.356 -6.237 1.00 0.00 C ATOM 645 CG GLU A 42 -1.274 -1.036 -5.495 1.00 0.00 C ATOM 646 CD GLU A 42 -1.502 0.048 -4.453 1.00 0.00 C ATOM 647 OE1 GLU A 42 -1.960 -0.282 -3.376 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.206 1.191 -4.738 1.00 0.00 O ATOM 0 H GLU A 42 -2.033 0.674 -7.533 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.261 -1.869 -7.851 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.327 -0.597 -6.036 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.980 -2.310 -5.904 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.894 -1.936 -5.013 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.514 -0.710 -6.205 1.00 0.00 H new ATOM 655 N SER A 43 -4.296 -1.700 -8.987 1.00 0.00 N ATOM 656 CA SER A 43 -5.230 -2.487 -9.775 1.00 0.00 C ATOM 657 C SER A 43 -4.462 -3.139 -10.924 1.00 0.00 C ATOM 658 O SER A 43 -4.780 -4.239 -11.371 1.00 0.00 O ATOM 659 CB SER A 43 -6.325 -1.588 -10.330 1.00 0.00 C ATOM 660 OG SER A 43 -6.999 -0.958 -9.247 1.00 0.00 O ATOM 0 H SER A 43 -4.545 -0.718 -8.865 1.00 0.00 H new ATOM 0 HA SER A 43 -5.692 -3.253 -9.152 1.00 0.00 H new ATOM 0 HB2 SER A 43 -5.896 -0.838 -10.994 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.029 -2.173 -10.922 1.00 0.00 H new ATOM 0 HG SER A 43 -7.705 -0.375 -9.596 1.00 0.00 H new ATOM 666 N GLN A 44 -3.435 -2.429 -11.373 1.00 0.00 N ATOM 667 CA GLN A 44 -2.575 -2.869 -12.443 1.00 0.00 C ATOM 668 C GLN A 44 -1.473 -3.782 -11.921 1.00 0.00 C ATOM 669 O GLN A 44 -0.682 -4.303 -12.695 1.00 0.00 O ATOM 670 CB GLN A 44 -1.955 -1.642 -13.087 1.00 0.00 C ATOM 671 CG GLN A 44 -2.854 -1.108 -14.194 1.00 0.00 C ATOM 672 CD GLN A 44 -4.328 -1.259 -13.846 1.00 0.00 C ATOM 673 OE1 GLN A 44 -4.891 -2.351 -13.943 1.00 0.00 O ATOM 674 NE2 GLN A 44 -4.990 -0.217 -13.459 1.00 0.00 N ATOM 0 H GLN A 44 -3.179 -1.518 -10.992 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.162 -3.433 -13.168 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.797 -0.870 -12.334 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -0.976 -1.894 -13.495 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -2.628 -0.056 -14.371 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.643 -1.640 -15.122 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.521 0.685 -13.380 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.981 -0.298 -13.233 1.00 0.00 H new ATOM 683 N ALA A 45 -1.419 -3.960 -10.609 1.00 0.00 N ATOM 684 CA ALA A 45 -0.403 -4.814 -9.989 1.00 0.00 C ATOM 685 C ALA A 45 -0.117 -6.012 -10.863 1.00 0.00 C ATOM 686 O ALA A 45 0.964 -6.148 -11.438 1.00 0.00 O ATOM 687 CB ALA A 45 -0.953 -5.303 -8.670 1.00 0.00 C ATOM 0 H ALA A 45 -2.065 -3.527 -9.949 1.00 0.00 H new ATOM 0 HA ALA A 45 0.518 -4.247 -9.852 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.217 -5.943 -8.184 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.172 -4.450 -8.028 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.868 -5.870 -8.845 1.00 0.00 H new ATOM 693 N GLU A 46 -1.119 -6.844 -10.972 1.00 0.00 N ATOM 694 CA GLU A 46 -1.055 -8.037 -11.790 1.00 0.00 C ATOM 695 C GLU A 46 -0.664 -7.659 -13.207 1.00 0.00 C ATOM 696 O GLU A 46 0.145 -8.321 -13.853 1.00 0.00 O ATOM 697 CB GLU A 46 -2.444 -8.651 -11.793 1.00 0.00 C ATOM 698 CG GLU A 46 -3.456 -7.585 -12.242 1.00 0.00 C ATOM 699 CD GLU A 46 -4.800 -7.839 -11.584 1.00 0.00 C ATOM 700 OE1 GLU A 46 -5.379 -8.877 -11.838 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.233 -6.999 -10.822 1.00 0.00 O ATOM 0 H GLU A 46 -2.011 -6.716 -10.494 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.318 -8.740 -11.401 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.476 -9.509 -12.465 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.697 -9.016 -10.798 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.093 -6.592 -11.977 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.562 -7.606 -13.327 1.00 0.00 H new ATOM 708 N ARG A 47 -1.251 -6.560 -13.651 1.00 0.00 N ATOM 709 CA ARG A 47 -1.005 -6.014 -14.973 1.00 0.00 C ATOM 710 C ARG A 47 0.463 -5.739 -15.144 1.00 0.00 C ATOM 711 O ARG A 47 1.149 -6.342 -15.962 1.00 0.00 O ATOM 712 CB ARG A 47 -1.787 -4.704 -15.108 1.00 0.00 C ATOM 713 CG ARG A 47 -2.272 -4.511 -16.529 1.00 0.00 C ATOM 714 CD ARG A 47 -1.307 -3.561 -17.208 1.00 0.00 C ATOM 715 NE ARG A 47 -1.648 -3.405 -18.621 1.00 0.00 N ATOM 716 CZ ARG A 47 -1.658 -4.446 -19.456 1.00 0.00 C ATOM 717 NH1 ARG A 47 -1.245 -5.617 -19.046 1.00 0.00 N ATOM 718 NH2 ARG A 47 -2.052 -4.292 -20.691 1.00 0.00 N ATOM 0 H ARG A 47 -1.916 -6.019 -13.099 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.324 -6.725 -15.735 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.638 -4.711 -14.427 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.154 -3.866 -14.818 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.308 -5.465 -17.056 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.283 -4.104 -16.538 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.334 -2.591 -16.712 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.289 -3.939 -17.113 1.00 0.00 H new ATOM 0 HE ARG A 47 -1.884 -2.479 -18.977 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -0.915 -5.735 -18.088 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -1.253 -6.413 -19.684 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.353 -3.375 -21.020 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.059 -5.089 -21.327 1.00 0.00 H new ATOM 732 N VAL A 48 0.912 -4.827 -14.338 1.00 0.00 N ATOM 733 CA VAL A 48 2.281 -4.413 -14.317 1.00 0.00 C ATOM 734 C VAL A 48 3.187 -5.593 -14.057 1.00 0.00 C ATOM 735 O VAL A 48 4.081 -5.900 -14.851 1.00 0.00 O ATOM 736 CB VAL A 48 2.385 -3.389 -13.223 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.829 -2.966 -13.069 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.504 -2.216 -13.639 1.00 0.00 C ATOM 0 H VAL A 48 0.324 -4.339 -13.662 1.00 0.00 H new ATOM 0 HA VAL A 48 2.592 -3.993 -15.274 1.00 0.00 H new ATOM 0 HB VAL A 48 2.056 -3.782 -12.261 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.908 -2.223 -12.276 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.437 -3.834 -12.815 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.184 -2.536 -14.006 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.545 -1.441 -12.874 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.861 -1.811 -14.586 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.475 -2.557 -13.755 1.00 0.00 H new ATOM 748 N ARG A 49 2.951 -6.255 -12.943 1.00 0.00 N ATOM 749 CA ARG A 49 3.753 -7.413 -12.593 1.00 0.00 C ATOM 750 C ARG A 49 3.803 -8.366 -13.783 1.00 0.00 C ATOM 751 O ARG A 49 4.793 -9.071 -13.987 1.00 0.00 O ATOM 752 CB ARG A 49 3.177 -8.139 -11.371 1.00 0.00 C ATOM 753 CG ARG A 49 3.466 -7.335 -10.100 1.00 0.00 C ATOM 754 CD ARG A 49 3.332 -8.242 -8.880 1.00 0.00 C ATOM 755 NE ARG A 49 3.865 -7.575 -7.696 1.00 0.00 N ATOM 756 CZ ARG A 49 3.634 -8.050 -6.470 1.00 0.00 C ATOM 757 NH1 ARG A 49 2.945 -9.147 -6.313 1.00 0.00 N ATOM 758 NH2 ARG A 49 4.127 -7.428 -5.434 1.00 0.00 N ATOM 0 H ARG A 49 2.221 -6.017 -12.271 1.00 0.00 H new ATOM 0 HA ARG A 49 4.758 -7.076 -12.341 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.102 -8.272 -11.490 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.614 -9.134 -11.289 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.470 -6.914 -10.144 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.773 -6.498 -10.021 1.00 0.00 H new ATOM 0 HD2 ARG A 49 2.285 -8.498 -8.721 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.866 -9.176 -9.052 1.00 0.00 H new ATOM 0 HE ARG A 49 4.425 -6.730 -7.808 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.582 -9.642 -7.128 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.769 -9.509 -5.376 1.00 0.00 H new ATOM 0 HH21 ARG A 49 4.685 -6.584 -5.564 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.954 -7.786 -4.495 1.00 0.00 H new ATOM 772 N ALA A 50 2.735 -8.353 -14.577 1.00 0.00 N ATOM 773 CA ALA A 50 2.661 -9.187 -15.768 1.00 0.00 C ATOM 774 C ALA A 50 3.423 -8.506 -16.896 1.00 0.00 C ATOM 775 O ALA A 50 4.271 -9.122 -17.544 1.00 0.00 O ATOM 776 CB ALA A 50 1.202 -9.392 -16.183 1.00 0.00 C ATOM 0 H ALA A 50 1.911 -7.774 -14.415 1.00 0.00 H new ATOM 0 HA ALA A 50 3.102 -10.161 -15.555 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.162 -10.017 -17.075 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.658 -9.879 -15.373 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.745 -8.426 -16.397 1.00 0.00 H new ATOM 782 N GLU A 51 3.125 -7.221 -17.099 1.00 0.00 N ATOM 783 CA GLU A 51 3.793 -6.426 -18.124 1.00 0.00 C ATOM 784 C GLU A 51 5.244 -6.777 -18.173 1.00 0.00 C ATOM 785 O GLU A 51 5.752 -7.155 -19.204 1.00 0.00 O ATOM 786 CB GLU A 51 3.647 -4.942 -17.807 1.00 0.00 C ATOM 787 CG GLU A 51 2.173 -4.556 -17.956 1.00 0.00 C ATOM 788 CD GLU A 51 2.020 -3.304 -18.802 1.00 0.00 C ATOM 789 OE1 GLU A 51 2.870 -3.054 -19.636 1.00 0.00 O ATOM 790 OE2 GLU A 51 1.039 -2.617 -18.612 1.00 0.00 O ATOM 0 H GLU A 51 2.423 -6.710 -16.564 1.00 0.00 H new ATOM 0 HA GLU A 51 3.333 -6.639 -19.089 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.992 -4.735 -16.794 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.264 -4.348 -18.481 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.623 -5.378 -18.414 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.736 -4.389 -16.971 1.00 0.00 H new ATOM 797 N LEU A 52 5.903 -6.651 -17.052 1.00 0.00 N ATOM 798 CA LEU A 52 7.314 -6.955 -16.982 1.00 0.00 C ATOM 799 C LEU A 52 7.675 -8.178 -17.804 1.00 0.00 C ATOM 800 O LEU A 52 8.194 -8.033 -18.903 1.00 0.00 O ATOM 801 CB LEU A 52 7.709 -7.083 -15.529 1.00 0.00 C ATOM 802 CG LEU A 52 7.440 -5.720 -14.891 1.00 0.00 C ATOM 803 CD1 LEU A 52 8.144 -5.635 -13.564 1.00 0.00 C ATOM 804 CD2 LEU A 52 7.970 -4.604 -15.802 1.00 0.00 C ATOM 0 H LEU A 52 5.489 -6.340 -16.173 1.00 0.00 H new ATOM 0 HA LEU A 52 7.885 -6.140 -17.427 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.131 -7.864 -15.036 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.760 -7.356 -15.434 1.00 0.00 H new ATOM 0 HG LEU A 52 6.365 -5.603 -14.751 1.00 0.00 H new ATOM 0 HD11 LEU A 52 7.951 -4.663 -13.111 1.00 0.00 H new ATOM 0 HD12 LEU A 52 7.775 -6.422 -12.906 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.217 -5.759 -13.713 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.775 -3.635 -15.342 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.043 -4.729 -15.944 1.00 0.00 H new ATOM 0 HD23 LEU A 52 7.468 -4.654 -16.768 1.00 0.00 H new ATOM 816 N ALA A 53 7.403 -9.371 -17.304 1.00 0.00 N ATOM 817 CA ALA A 53 7.734 -10.576 -18.064 1.00 0.00 C ATOM 818 C ALA A 53 7.439 -10.377 -19.551 1.00 0.00 C ATOM 819 O ALA A 53 7.977 -11.084 -20.393 1.00 0.00 O ATOM 820 CB ALA A 53 6.953 -11.767 -17.538 1.00 0.00 C ATOM 0 H ALA A 53 6.965 -9.536 -16.398 1.00 0.00 H new ATOM 0 HA ALA A 53 8.800 -10.770 -17.942 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.211 -12.655 -18.115 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.201 -11.931 -16.489 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.885 -11.572 -17.632 1.00 0.00 H new ATOM 826 N ARG A 54 6.625 -9.376 -19.861 1.00 0.00 N ATOM 827 CA ARG A 54 6.320 -9.033 -21.247 1.00 0.00 C ATOM 828 C ARG A 54 7.301 -7.940 -21.642 1.00 0.00 C ATOM 829 O ARG A 54 8.072 -8.057 -22.578 1.00 0.00 O ATOM 830 CB ARG A 54 4.886 -8.492 -21.388 1.00 0.00 C ATOM 831 CG ARG A 54 3.960 -9.125 -20.341 1.00 0.00 C ATOM 832 CD ARG A 54 2.954 -10.035 -21.038 1.00 0.00 C ATOM 833 NE ARG A 54 3.658 -11.070 -21.789 1.00 0.00 N ATOM 834 CZ ARG A 54 3.867 -10.965 -23.101 1.00 0.00 C ATOM 835 NH1 ARG A 54 3.377 -9.961 -23.777 1.00 0.00 N ATOM 836 NH2 ARG A 54 4.551 -11.878 -23.721 1.00 0.00 N ATOM 0 H ARG A 54 6.162 -8.785 -19.170 1.00 0.00 H new ATOM 0 HA ARG A 54 6.402 -9.917 -21.880 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.888 -7.408 -21.271 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.509 -8.704 -22.389 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.545 -9.696 -19.620 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.438 -8.347 -19.783 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.294 -10.493 -20.302 1.00 0.00 H new ATOM 0 HD3 ARG A 54 2.325 -9.450 -21.709 1.00 0.00 H new ATOM 0 HE ARG A 54 3.999 -11.896 -21.296 1.00 0.00 H new ATOM 0 HH11 ARG A 54 2.827 -9.246 -23.301 1.00 0.00 H new ATOM 0 HH12 ARG A 54 3.544 -9.892 -24.781 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.927 -12.673 -23.204 1.00 0.00 H new ATOM 0 HH22 ARG A 54 4.713 -11.800 -24.725 1.00 0.00 H new ATOM 850 N PHE A 55 7.257 -6.897 -20.849 1.00 0.00 N ATOM 851 CA PHE A 55 8.099 -5.729 -20.967 1.00 0.00 C ATOM 852 C PHE A 55 9.568 -6.095 -21.036 1.00 0.00 C ATOM 853 O PHE A 55 10.384 -5.351 -21.568 1.00 0.00 O ATOM 854 CB PHE A 55 7.806 -4.894 -19.735 1.00 0.00 C ATOM 855 CG PHE A 55 8.972 -4.079 -19.303 1.00 0.00 C ATOM 856 CD1 PHE A 55 9.157 -2.809 -19.821 1.00 0.00 C ATOM 857 CD2 PHE A 55 9.846 -4.596 -18.358 1.00 0.00 C ATOM 858 CE1 PHE A 55 10.242 -2.036 -19.389 1.00 0.00 C ATOM 859 CE2 PHE A 55 10.930 -3.840 -17.923 1.00 0.00 C ATOM 860 CZ PHE A 55 11.134 -2.554 -18.441 1.00 0.00 C ATOM 0 H PHE A 55 6.604 -6.836 -20.068 1.00 0.00 H new ATOM 0 HA PHE A 55 7.889 -5.186 -21.889 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.963 -4.234 -19.940 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.505 -5.551 -18.919 1.00 0.00 H new ATOM 0 HD1 PHE A 55 8.468 -2.416 -20.554 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.685 -5.587 -17.959 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.391 -1.043 -19.786 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.612 -4.243 -17.189 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.976 -1.964 -18.110 1.00 0.00 H new