USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 605 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 3 MET CE :methyl -114:sc= -4.84 (180deg=-11.7!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 7 GLN : amide:sc= -0.236 X(o=-0.24,f=-0.62) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0.0633 USER MOD Single : A 39 THR OG1 : rot 117:sc= 0.658 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 115:sc= 1.36 USER MOD Single : A 46 MET CE :methyl -128:sc= -0.0724 (180deg=-1.97!) USER MOD Single : A 48 MET CE :methyl 141:sc= -0.0354 (180deg=-0.437) USER MOD Single : A 51 GLN : amide:sc=-0.00619 K(o=-0.0062,f=-1.4!) USER MOD Single : A 52 ASN : amide:sc= -0.204 K(o=-0.2,f=-1.1) USER MOD Single : A 54 THR OG1 : rot 180:sc=-0.00874 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= -0.094 USER MOD Single : A 81 MET CE :methyl 174:sc= -5.17! (180deg=-5.79!) USER MOD Single : A 82 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 85 GLN : amide:sc= -0.315 X(o=-0.31,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 24 N MET A 3 -12.210 -3.613 -5.764 1.00 0.00 N ATOM 25 CA MET A 3 -11.094 -4.125 -4.920 1.00 0.00 C ATOM 26 C MET A 3 -11.560 -5.362 -4.150 1.00 0.00 C ATOM 27 O MET A 3 -11.127 -5.615 -3.044 1.00 0.00 O ATOM 28 CB MET A 3 -10.662 -3.042 -3.930 1.00 0.00 C ATOM 29 CG MET A 3 -9.154 -3.140 -3.692 1.00 0.00 C ATOM 30 SD MET A 3 -8.285 -2.116 -4.906 1.00 0.00 S ATOM 31 CE MET A 3 -8.973 -0.523 -4.391 1.00 0.00 C ATOM 0 HA MET A 3 -10.251 -4.391 -5.558 1.00 0.00 H new ATOM 0 HB2 MET A 3 -10.916 -2.056 -4.319 1.00 0.00 H new ATOM 0 HB3 MET A 3 -11.198 -3.161 -2.988 1.00 0.00 H new ATOM 0 HG2 MET A 3 -8.912 -2.810 -2.682 1.00 0.00 H new ATOM 0 HG3 MET A 3 -8.828 -4.177 -3.775 1.00 0.00 H new ATOM 0 HE1 MET A 3 -9.600 -0.123 -5.188 1.00 0.00 H new ATOM 0 HE2 MET A 3 -9.573 -0.660 -3.491 1.00 0.00 H new ATOM 0 HE3 MET A 3 -8.161 0.174 -4.183 1.00 0.00 H new ATOM 41 N THR A 4 -12.439 -6.135 -4.725 1.00 0.00 N ATOM 42 CA THR A 4 -12.930 -7.353 -4.022 1.00 0.00 C ATOM 43 C THR A 4 -11.969 -8.517 -4.286 1.00 0.00 C ATOM 44 O THR A 4 -10.966 -8.666 -3.616 1.00 0.00 O ATOM 45 CB THR A 4 -14.329 -7.708 -4.534 1.00 0.00 C ATOM 46 OG1 THR A 4 -15.270 -6.770 -4.021 1.00 0.00 O ATOM 47 CG2 THR A 4 -14.700 -9.121 -4.076 1.00 0.00 C ATOM 0 H THR A 4 -12.838 -5.976 -5.650 1.00 0.00 H new ATOM 0 HA THR A 4 -12.977 -7.163 -2.950 1.00 0.00 H new ATOM 0 HB THR A 4 -14.340 -7.672 -5.623 1.00 0.00 H new ATOM 0 HG1 THR A 4 -16.166 -6.993 -4.348 1.00 0.00 H new ATOM 0 HG21 THR A 4 -15.696 -9.372 -4.441 1.00 0.00 H new ATOM 0 HG22 THR A 4 -13.977 -9.834 -4.473 1.00 0.00 H new ATOM 0 HG23 THR A 4 -14.691 -9.165 -2.987 1.00 0.00 H new ATOM 55 N ASP A 5 -12.261 -9.343 -5.254 1.00 0.00 N ATOM 56 CA ASP A 5 -11.354 -10.488 -5.548 1.00 0.00 C ATOM 57 C ASP A 5 -9.924 -9.972 -5.708 1.00 0.00 C ATOM 58 O ASP A 5 -8.966 -10.678 -5.461 1.00 0.00 O ATOM 59 CB ASP A 5 -11.795 -11.174 -6.844 1.00 0.00 C ATOM 60 CG ASP A 5 -11.654 -12.688 -6.693 1.00 0.00 C ATOM 61 OD1 ASP A 5 -11.041 -13.112 -5.727 1.00 0.00 O ATOM 62 OD2 ASP A 5 -12.159 -13.399 -7.546 1.00 0.00 O ATOM 0 H ASP A 5 -13.085 -9.275 -5.851 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.396 -11.204 -4.727 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.829 -10.915 -7.071 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.188 -10.823 -7.679 1.00 0.00 H new ATOM 67 N GLN A 6 -9.775 -8.745 -6.121 1.00 0.00 N ATOM 68 CA GLN A 6 -8.409 -8.175 -6.300 1.00 0.00 C ATOM 69 C GLN A 6 -7.581 -8.414 -5.036 1.00 0.00 C ATOM 70 O GLN A 6 -6.442 -8.831 -5.099 1.00 0.00 O ATOM 71 CB GLN A 6 -8.520 -6.672 -6.561 1.00 0.00 C ATOM 72 CG GLN A 6 -7.330 -6.212 -7.406 1.00 0.00 C ATOM 73 CD GLN A 6 -7.818 -5.815 -8.800 1.00 0.00 C ATOM 74 OE1 GLN A 6 -8.688 -4.978 -8.935 1.00 0.00 O ATOM 75 NE2 GLN A 6 -7.291 -6.383 -9.849 1.00 0.00 N ATOM 0 H GLN A 6 -10.542 -8.110 -6.343 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.921 -8.659 -7.146 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.454 -6.450 -7.077 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.541 -6.129 -5.616 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.836 -5.366 -6.928 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.593 -7.011 -7.481 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.560 -7.086 -9.736 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.609 -6.124 -10.783 1.00 0.00 H new ATOM 84 N GLN A 7 -8.140 -8.149 -3.887 1.00 0.00 N ATOM 85 CA GLN A 7 -7.379 -8.358 -2.623 1.00 0.00 C ATOM 86 C GLN A 7 -7.534 -9.810 -2.165 1.00 0.00 C ATOM 87 O GLN A 7 -6.726 -10.324 -1.418 1.00 0.00 O ATOM 88 CB GLN A 7 -7.915 -7.418 -1.540 1.00 0.00 C ATOM 89 CG GLN A 7 -9.278 -7.916 -1.055 1.00 0.00 C ATOM 90 CD GLN A 7 -10.058 -6.753 -0.441 1.00 0.00 C ATOM 91 OE1 GLN A 7 -9.475 -5.827 0.086 1.00 0.00 O ATOM 92 NE2 GLN A 7 -11.362 -6.762 -0.486 1.00 0.00 N ATOM 0 H GLN A 7 -9.090 -7.797 -3.769 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.324 -8.145 -2.797 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.215 -7.372 -0.705 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.006 -6.406 -1.935 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.838 -8.344 -1.887 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -9.146 -8.708 -0.318 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -11.852 -7.540 -0.929 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -11.892 -5.991 -0.079 1.00 0.00 H new ATOM 101 N ALA A 8 -8.566 -10.475 -2.606 1.00 0.00 N ATOM 102 CA ALA A 8 -8.768 -11.891 -2.192 1.00 0.00 C ATOM 103 C ALA A 8 -7.669 -12.761 -2.805 1.00 0.00 C ATOM 104 O ALA A 8 -7.405 -13.857 -2.352 1.00 0.00 O ATOM 105 CB ALA A 8 -10.135 -12.377 -2.679 1.00 0.00 C ATOM 0 H ALA A 8 -9.277 -10.100 -3.234 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.725 -11.962 -1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.282 -13.414 -2.376 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.918 -11.757 -2.243 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.180 -12.307 -3.766 1.00 0.00 H new ATOM 111 N GLU A 9 -7.024 -12.281 -3.833 1.00 0.00 N ATOM 112 CA GLU A 9 -5.942 -13.078 -4.473 1.00 0.00 C ATOM 113 C GLU A 9 -4.619 -12.808 -3.754 1.00 0.00 C ATOM 114 O GLU A 9 -3.833 -13.705 -3.519 1.00 0.00 O ATOM 115 CB GLU A 9 -5.816 -12.680 -5.944 1.00 0.00 C ATOM 116 CG GLU A 9 -6.607 -13.664 -6.809 1.00 0.00 C ATOM 117 CD GLU A 9 -6.548 -13.221 -8.272 1.00 0.00 C ATOM 118 OE1 GLU A 9 -5.678 -12.432 -8.598 1.00 0.00 O ATOM 119 OE2 GLU A 9 -7.377 -13.679 -9.042 1.00 0.00 O ATOM 0 H GLU A 9 -7.201 -11.370 -4.257 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.182 -14.139 -4.405 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.191 -11.667 -6.091 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.768 -12.678 -6.243 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.195 -14.668 -6.705 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.643 -13.708 -6.473 1.00 0.00 H new ATOM 126 N ALA A 10 -4.365 -11.577 -3.402 1.00 0.00 N ATOM 127 CA ALA A 10 -3.093 -11.251 -2.698 1.00 0.00 C ATOM 128 C ALA A 10 -3.065 -11.959 -1.341 1.00 0.00 C ATOM 129 O ALA A 10 -2.145 -12.688 -1.030 1.00 0.00 O ATOM 130 CB ALA A 10 -2.998 -9.738 -2.486 1.00 0.00 C ATOM 0 H ALA A 10 -4.983 -10.784 -3.572 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.249 -11.586 -3.301 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.067 -9.501 -1.971 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.017 -9.233 -3.452 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.842 -9.401 -1.884 1.00 0.00 H new ATOM 136 N ARG A 11 -4.068 -11.752 -0.531 1.00 0.00 N ATOM 137 CA ARG A 11 -4.094 -12.417 0.802 1.00 0.00 C ATOM 138 C ARG A 11 -3.848 -13.915 0.627 1.00 0.00 C ATOM 139 O ARG A 11 -3.197 -14.546 1.435 1.00 0.00 O ATOM 140 CB ARG A 11 -5.460 -12.196 1.458 1.00 0.00 C ATOM 141 CG ARG A 11 -5.283 -12.071 2.973 1.00 0.00 C ATOM 142 CD ARG A 11 -6.232 -10.998 3.511 1.00 0.00 C ATOM 143 NE ARG A 11 -7.312 -11.646 4.306 1.00 0.00 N ATOM 144 CZ ARG A 11 -8.564 -11.414 4.021 1.00 0.00 C ATOM 145 NH1 ARG A 11 -8.971 -10.191 3.817 1.00 0.00 N ATOM 146 NH2 ARG A 11 -9.408 -12.406 3.939 1.00 0.00 N ATOM 0 H ARG A 11 -4.868 -11.153 -0.734 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.316 -11.992 1.436 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.925 -11.294 1.060 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.126 -13.027 1.226 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.488 -13.027 3.454 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.251 -11.811 3.209 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.683 -10.290 4.132 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.663 -10.431 2.686 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.072 -12.272 5.075 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.310 -9.416 3.880 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.950 -10.010 3.594 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.089 -13.362 4.098 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.387 -12.226 3.716 1.00 0.00 H new ATOM 160 N ALA A 12 -4.362 -14.492 -0.426 1.00 0.00 N ATOM 161 CA ALA A 12 -4.152 -15.949 -0.653 1.00 0.00 C ATOM 162 C ALA A 12 -2.688 -16.298 -0.380 1.00 0.00 C ATOM 163 O ALA A 12 -2.385 -17.234 0.334 1.00 0.00 O ATOM 164 CB ALA A 12 -4.498 -16.293 -2.103 1.00 0.00 C ATOM 0 H ALA A 12 -4.917 -14.017 -1.137 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.794 -16.520 0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.345 -17.359 -2.271 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.540 -16.041 -2.298 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.856 -15.724 -2.775 1.00 0.00 H new ATOM 170 N PHE A 13 -1.775 -15.550 -0.940 1.00 0.00 N ATOM 171 CA PHE A 13 -0.331 -15.837 -0.710 1.00 0.00 C ATOM 172 C PHE A 13 0.087 -15.268 0.648 1.00 0.00 C ATOM 173 O PHE A 13 1.029 -15.727 1.263 1.00 0.00 O ATOM 174 CB PHE A 13 0.498 -15.184 -1.819 1.00 0.00 C ATOM 175 CG PHE A 13 1.948 -15.588 -1.678 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.281 -16.896 -1.304 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.959 -14.652 -1.923 1.00 0.00 C ATOM 178 CE1 PHE A 13 3.624 -17.266 -1.175 1.00 0.00 C ATOM 179 CE2 PHE A 13 4.304 -15.024 -1.795 1.00 0.00 C ATOM 180 CZ PHE A 13 4.635 -16.330 -1.421 1.00 0.00 C ATOM 0 H PHE A 13 -1.968 -14.753 -1.547 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.163 -16.914 -0.719 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.120 -15.487 -2.795 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.406 -14.099 -1.764 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.501 -17.619 -1.115 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.703 -13.643 -2.211 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.881 -18.274 -0.885 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.085 -14.302 -1.985 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.672 -16.617 -1.322 1.00 0.00 H new ATOM 190 N LEU A 14 -0.610 -14.270 1.122 1.00 0.00 N ATOM 191 CA LEU A 14 -0.260 -13.671 2.441 1.00 0.00 C ATOM 192 C LEU A 14 -0.999 -14.422 3.551 1.00 0.00 C ATOM 193 O LEU A 14 -2.020 -13.977 4.038 1.00 0.00 O ATOM 194 CB LEU A 14 -0.670 -12.197 2.462 1.00 0.00 C ATOM 195 CG LEU A 14 -0.208 -11.516 1.173 1.00 0.00 C ATOM 196 CD1 LEU A 14 -0.639 -10.048 1.187 1.00 0.00 C ATOM 197 CD2 LEU A 14 1.317 -11.599 1.072 1.00 0.00 C ATOM 0 H LEU A 14 -1.408 -13.844 0.651 1.00 0.00 H new ATOM 0 HA LEU A 14 0.816 -13.748 2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.752 -12.112 2.562 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.230 -11.699 3.326 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.658 -12.017 0.316 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.309 -9.563 0.268 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.725 -9.988 1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.190 -9.545 2.044 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.648 -11.114 0.154 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.766 -11.098 1.929 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.625 -12.645 1.061 1.00 0.00 H new ATOM 209 N SER A 15 -0.497 -15.558 3.949 1.00 0.00 N ATOM 210 CA SER A 15 -1.172 -16.341 5.024 1.00 0.00 C ATOM 211 C SER A 15 -1.642 -15.399 6.136 1.00 0.00 C ATOM 212 O SER A 15 -1.177 -14.283 6.256 1.00 0.00 O ATOM 213 CB SER A 15 -0.193 -17.364 5.603 1.00 0.00 C ATOM 214 OG SER A 15 -0.915 -18.506 6.046 1.00 0.00 O ATOM 0 H SER A 15 0.354 -15.979 3.576 1.00 0.00 H new ATOM 0 HA SER A 15 -2.034 -16.858 4.603 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.539 -17.652 4.848 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.361 -16.925 6.433 1.00 0.00 H new ATOM 0 HG SER A 15 -0.291 -19.164 6.416 1.00 0.00 H new ATOM 220 N GLU A 16 -2.562 -15.842 6.949 1.00 0.00 N ATOM 221 CA GLU A 16 -3.068 -14.975 8.051 1.00 0.00 C ATOM 222 C GLU A 16 -1.891 -14.471 8.891 1.00 0.00 C ATOM 223 O GLU A 16 -1.983 -13.463 9.562 1.00 0.00 O ATOM 224 CB GLU A 16 -4.016 -15.785 8.938 1.00 0.00 C ATOM 225 CG GLU A 16 -5.458 -15.571 8.472 1.00 0.00 C ATOM 226 CD GLU A 16 -6.347 -16.684 9.030 1.00 0.00 C ATOM 227 OE1 GLU A 16 -6.135 -17.826 8.658 1.00 0.00 O ATOM 228 OE2 GLU A 16 -7.226 -16.374 9.819 1.00 0.00 O ATOM 0 H GLU A 16 -2.986 -16.768 6.897 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.600 -14.123 7.627 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.760 -16.844 8.890 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.909 -15.478 9.978 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.820 -14.599 8.809 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.502 -15.568 7.383 1.00 0.00 H new ATOM 235 N GLU A 17 -0.787 -15.165 8.859 1.00 0.00 N ATOM 236 CA GLU A 17 0.393 -14.725 9.657 1.00 0.00 C ATOM 237 C GLU A 17 0.942 -13.418 9.083 1.00 0.00 C ATOM 238 O GLU A 17 1.294 -12.509 9.809 1.00 0.00 O ATOM 239 CB GLU A 17 1.479 -15.803 9.596 1.00 0.00 C ATOM 240 CG GLU A 17 1.063 -16.993 10.461 1.00 0.00 C ATOM 241 CD GLU A 17 1.946 -17.049 11.708 1.00 0.00 C ATOM 242 OE1 GLU A 17 1.925 -16.095 12.469 1.00 0.00 O ATOM 243 OE2 GLU A 17 2.628 -18.045 11.883 1.00 0.00 O ATOM 0 H GLU A 17 -0.650 -16.017 8.315 1.00 0.00 H new ATOM 0 HA GLU A 17 0.092 -14.568 10.693 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.631 -16.124 8.565 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.428 -15.399 9.947 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.016 -16.899 10.748 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.157 -17.919 9.894 1.00 0.00 H new ATOM 250 N MET A 18 1.021 -13.317 7.784 1.00 0.00 N ATOM 251 CA MET A 18 1.550 -12.070 7.163 1.00 0.00 C ATOM 252 C MET A 18 0.714 -10.872 7.618 1.00 0.00 C ATOM 253 O MET A 18 1.227 -9.918 8.167 1.00 0.00 O ATOM 254 CB MET A 18 1.479 -12.193 5.640 1.00 0.00 C ATOM 255 CG MET A 18 1.730 -10.824 5.004 1.00 0.00 C ATOM 256 SD MET A 18 3.379 -10.237 5.467 1.00 0.00 S ATOM 257 CE MET A 18 4.158 -10.448 3.848 1.00 0.00 C ATOM 0 H MET A 18 0.742 -14.045 7.126 1.00 0.00 H new ATOM 0 HA MET A 18 2.585 -11.923 7.471 1.00 0.00 H new ATOM 0 HB2 MET A 18 2.220 -12.911 5.288 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.502 -12.571 5.340 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.649 -10.895 3.919 1.00 0.00 H new ATOM 0 HG3 MET A 18 0.973 -10.113 5.335 1.00 0.00 H new ATOM 0 HE1 MET A 18 5.202 -10.140 3.904 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.104 -11.496 3.552 1.00 0.00 H new ATOM 0 HE3 MET A 18 3.638 -9.836 3.111 1.00 0.00 H new ATOM 267 N ILE A 19 -0.571 -10.911 7.390 1.00 0.00 N ATOM 268 CA ILE A 19 -1.436 -9.770 7.805 1.00 0.00 C ATOM 269 C ILE A 19 -1.478 -9.683 9.331 1.00 0.00 C ATOM 270 O ILE A 19 -1.865 -8.679 9.895 1.00 0.00 O ATOM 271 CB ILE A 19 -2.853 -9.985 7.271 1.00 0.00 C ATOM 272 CG1 ILE A 19 -2.784 -10.380 5.794 1.00 0.00 C ATOM 273 CG2 ILE A 19 -3.655 -8.690 7.415 1.00 0.00 C ATOM 274 CD1 ILE A 19 -3.169 -11.854 5.641 1.00 0.00 C ATOM 0 H ILE A 19 -1.059 -11.683 6.935 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.028 -8.844 7.401 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.340 -10.778 7.839 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.457 -9.755 5.208 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.778 -10.214 5.409 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.665 -8.843 7.034 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.703 -8.407 8.466 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.170 -7.896 6.847 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.120 -12.136 4.589 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.478 -12.472 6.215 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.183 -12.005 6.010 1.00 0.00 H new ATOM 286 N ALA A 20 -1.086 -10.728 10.007 1.00 0.00 N ATOM 287 CA ALA A 20 -1.110 -10.704 11.497 1.00 0.00 C ATOM 288 C ALA A 20 -0.031 -9.749 12.016 1.00 0.00 C ATOM 289 O ALA A 20 -0.326 -8.717 12.586 1.00 0.00 O ATOM 290 CB ALA A 20 -0.846 -12.112 12.032 1.00 0.00 C ATOM 0 H ALA A 20 -0.750 -11.597 9.592 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.087 -10.361 11.837 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.863 -12.096 13.122 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.617 -12.791 11.667 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.131 -12.454 11.689 1.00 0.00 H new ATOM 296 N GLU A 21 1.216 -10.086 11.829 1.00 0.00 N ATOM 297 CA GLU A 21 2.310 -9.200 12.318 1.00 0.00 C ATOM 298 C GLU A 21 2.410 -7.960 11.426 1.00 0.00 C ATOM 299 O GLU A 21 2.988 -6.960 11.802 1.00 0.00 O ATOM 300 CB GLU A 21 3.637 -9.961 12.279 1.00 0.00 C ATOM 301 CG GLU A 21 4.397 -9.729 13.586 1.00 0.00 C ATOM 302 CD GLU A 21 4.180 -10.921 14.520 1.00 0.00 C ATOM 303 OE1 GLU A 21 4.061 -12.027 14.017 1.00 0.00 O ATOM 304 OE2 GLU A 21 4.135 -10.708 15.720 1.00 0.00 O ATOM 0 H GLU A 21 1.524 -10.937 11.359 1.00 0.00 H new ATOM 0 HA GLU A 21 2.093 -8.892 13.341 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.454 -11.026 12.137 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.236 -9.625 11.433 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.460 -9.601 13.383 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.051 -8.812 14.063 1.00 0.00 H new ATOM 311 N PHE A 22 1.854 -8.016 10.247 1.00 0.00 N ATOM 312 CA PHE A 22 1.923 -6.838 9.337 1.00 0.00 C ATOM 313 C PHE A 22 0.795 -5.859 9.671 1.00 0.00 C ATOM 314 O PHE A 22 0.829 -4.704 9.293 1.00 0.00 O ATOM 315 CB PHE A 22 1.777 -7.308 7.888 1.00 0.00 C ATOM 316 CG PHE A 22 2.247 -6.218 6.956 1.00 0.00 C ATOM 317 CD1 PHE A 22 1.346 -5.243 6.512 1.00 0.00 C ATOM 318 CD2 PHE A 22 3.581 -6.183 6.534 1.00 0.00 C ATOM 319 CE1 PHE A 22 1.779 -4.231 5.647 1.00 0.00 C ATOM 320 CE2 PHE A 22 4.015 -5.171 5.669 1.00 0.00 C ATOM 321 CZ PHE A 22 3.114 -4.196 5.225 1.00 0.00 C ATOM 0 H PHE A 22 1.356 -8.825 9.875 1.00 0.00 H new ATOM 0 HA PHE A 22 2.883 -6.338 9.466 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.360 -8.215 7.728 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.737 -7.557 7.678 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.316 -5.271 6.837 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.275 -6.936 6.875 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.084 -3.478 5.305 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.045 -5.143 5.344 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.449 -3.416 4.557 1.00 0.00 H new ATOM 331 N LYS A 23 -0.205 -6.311 10.377 1.00 0.00 N ATOM 332 CA LYS A 23 -1.339 -5.412 10.735 1.00 0.00 C ATOM 333 C LYS A 23 -0.819 -4.206 11.522 1.00 0.00 C ATOM 334 O LYS A 23 -1.202 -3.080 11.274 1.00 0.00 O ATOM 335 CB LYS A 23 -2.344 -6.182 11.595 1.00 0.00 C ATOM 336 CG LYS A 23 -3.761 -5.699 11.279 1.00 0.00 C ATOM 337 CD LYS A 23 -4.632 -6.895 10.890 1.00 0.00 C ATOM 338 CE LYS A 23 -4.909 -7.750 12.129 1.00 0.00 C ATOM 339 NZ LYS A 23 -6.324 -8.220 12.101 1.00 0.00 N ATOM 0 H LYS A 23 -0.286 -7.267 10.722 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.823 -5.064 9.823 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.261 -7.251 11.401 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.124 -6.032 12.652 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.186 -5.193 12.146 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.737 -4.973 10.466 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.570 -6.549 10.457 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.130 -7.492 10.128 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.231 -8.603 12.154 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.725 -7.170 13.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.513 -8.801 12.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.962 -7.399 12.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.484 -8.788 11.245 1.00 0.00 H new ATOM 353 N ALA A 24 0.046 -4.431 12.474 1.00 0.00 N ATOM 354 CA ALA A 24 0.580 -3.295 13.279 1.00 0.00 C ATOM 355 C ALA A 24 1.752 -2.642 12.542 1.00 0.00 C ATOM 356 O ALA A 24 2.218 -1.584 12.915 1.00 0.00 O ATOM 357 CB ALA A 24 1.060 -3.815 14.636 1.00 0.00 C ATOM 0 H ALA A 24 0.405 -5.351 12.729 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.209 -2.557 13.426 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.451 -2.986 15.226 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.226 -4.275 15.165 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.846 -4.555 14.485 1.00 0.00 H new ATOM 363 N ALA A 25 2.234 -3.262 11.500 1.00 0.00 N ATOM 364 CA ALA A 25 3.377 -2.671 10.748 1.00 0.00 C ATOM 365 C ALA A 25 2.900 -1.448 9.961 1.00 0.00 C ATOM 366 O ALA A 25 3.415 -0.358 10.118 1.00 0.00 O ATOM 367 CB ALA A 25 3.941 -3.711 9.778 1.00 0.00 C ATOM 0 H ALA A 25 1.887 -4.150 11.137 1.00 0.00 H new ATOM 0 HA ALA A 25 4.153 -2.368 11.451 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.777 -3.279 9.228 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.285 -4.581 10.337 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.163 -4.014 9.077 1.00 0.00 H new ATOM 373 N PHE A 26 1.925 -1.618 9.110 1.00 0.00 N ATOM 374 CA PHE A 26 1.422 -0.466 8.309 1.00 0.00 C ATOM 375 C PHE A 26 0.732 0.544 9.231 1.00 0.00 C ATOM 376 O PHE A 26 0.574 1.700 8.891 1.00 0.00 O ATOM 377 CB PHE A 26 0.423 -0.969 7.265 1.00 0.00 C ATOM 378 CG PHE A 26 -0.268 0.206 6.617 1.00 0.00 C ATOM 379 CD1 PHE A 26 -1.451 0.714 7.169 1.00 0.00 C ATOM 380 CD2 PHE A 26 0.272 0.789 5.464 1.00 0.00 C ATOM 381 CE1 PHE A 26 -2.091 1.804 6.568 1.00 0.00 C ATOM 382 CE2 PHE A 26 -0.370 1.878 4.864 1.00 0.00 C ATOM 383 CZ PHE A 26 -1.551 2.386 5.415 1.00 0.00 C ATOM 0 H PHE A 26 1.455 -2.506 8.935 1.00 0.00 H new ATOM 0 HA PHE A 26 2.261 0.018 7.809 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.939 -1.562 6.510 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.312 -1.622 7.736 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.869 0.265 8.058 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.184 0.398 5.038 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.002 2.197 6.994 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.047 2.327 3.974 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.046 3.227 4.951 1.00 0.00 H new ATOM 393 N ASP A 27 0.321 0.121 10.394 1.00 0.00 N ATOM 394 CA ASP A 27 -0.358 1.061 11.330 1.00 0.00 C ATOM 395 C ASP A 27 0.655 2.079 11.860 1.00 0.00 C ATOM 396 O ASP A 27 0.299 3.166 12.272 1.00 0.00 O ATOM 397 CB ASP A 27 -0.950 0.275 12.502 1.00 0.00 C ATOM 398 CG ASP A 27 -2.345 -0.228 12.127 1.00 0.00 C ATOM 399 OD1 ASP A 27 -2.476 -0.822 11.070 1.00 0.00 O ATOM 400 OD2 ASP A 27 -3.260 -0.010 12.905 1.00 0.00 O ATOM 0 H ASP A 27 0.426 -0.834 10.737 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.155 1.584 10.802 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.304 -0.566 12.753 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.006 0.909 13.387 1.00 0.00 H new ATOM 405 N MET A 28 1.915 1.739 11.853 1.00 0.00 N ATOM 406 CA MET A 28 2.947 2.688 12.357 1.00 0.00 C ATOM 407 C MET A 28 3.051 3.883 11.406 1.00 0.00 C ATOM 408 O MET A 28 3.606 4.909 11.744 1.00 0.00 O ATOM 409 CB MET A 28 4.301 1.978 12.434 1.00 0.00 C ATOM 410 CG MET A 28 5.298 2.858 13.191 1.00 0.00 C ATOM 411 SD MET A 28 6.035 1.909 14.545 1.00 0.00 S ATOM 412 CE MET A 28 5.969 3.214 15.798 1.00 0.00 C ATOM 0 H MET A 28 2.274 0.844 11.520 1.00 0.00 H new ATOM 0 HA MET A 28 2.663 3.038 13.350 1.00 0.00 H new ATOM 0 HB2 MET A 28 4.192 1.018 12.938 1.00 0.00 H new ATOM 0 HB3 MET A 28 4.672 1.771 11.430 1.00 0.00 H new ATOM 0 HG2 MET A 28 6.076 3.210 12.514 1.00 0.00 H new ATOM 0 HG3 MET A 28 4.794 3.741 13.584 1.00 0.00 H new ATOM 0 HE1 MET A 28 6.382 2.840 16.735 1.00 0.00 H new ATOM 0 HE2 MET A 28 6.551 4.072 15.461 1.00 0.00 H new ATOM 0 HE3 MET A 28 4.934 3.517 15.953 1.00 0.00 H new ATOM 422 N PHE A 29 2.522 3.758 10.220 1.00 0.00 N ATOM 423 CA PHE A 29 2.594 4.888 9.251 1.00 0.00 C ATOM 424 C PHE A 29 1.375 5.794 9.432 1.00 0.00 C ATOM 425 O PHE A 29 1.003 6.534 8.542 1.00 0.00 O ATOM 426 CB PHE A 29 2.611 4.338 7.823 1.00 0.00 C ATOM 427 CG PHE A 29 3.818 3.452 7.637 1.00 0.00 C ATOM 428 CD1 PHE A 29 5.100 3.952 7.892 1.00 0.00 C ATOM 429 CD2 PHE A 29 3.657 2.129 7.209 1.00 0.00 C ATOM 430 CE1 PHE A 29 6.221 3.131 7.719 1.00 0.00 C ATOM 431 CE2 PHE A 29 4.776 1.307 7.035 1.00 0.00 C ATOM 432 CZ PHE A 29 6.059 1.808 7.291 1.00 0.00 C ATOM 0 H PHE A 29 2.044 2.924 9.880 1.00 0.00 H new ATOM 0 HA PHE A 29 3.504 5.461 9.431 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.699 3.773 7.629 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.636 5.159 7.106 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.225 4.973 8.223 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.668 1.742 7.013 1.00 0.00 H new ATOM 0 HE1 PHE A 29 7.210 3.518 7.916 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.651 0.287 6.704 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.923 1.174 7.158 1.00 0.00 H new ATOM 442 N ASP A 30 0.750 5.746 10.576 1.00 0.00 N ATOM 443 CA ASP A 30 -0.445 6.605 10.809 1.00 0.00 C ATOM 444 C ASP A 30 -0.036 7.847 11.604 1.00 0.00 C ATOM 445 O ASP A 30 1.064 7.937 12.113 1.00 0.00 O ATOM 446 CB ASP A 30 -1.493 5.819 11.599 1.00 0.00 C ATOM 447 CG ASP A 30 -0.984 5.575 13.021 1.00 0.00 C ATOM 448 OD1 ASP A 30 0.222 5.537 13.200 1.00 0.00 O ATOM 449 OD2 ASP A 30 -1.810 5.432 13.908 1.00 0.00 O ATOM 0 H ASP A 30 1.015 5.149 11.360 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.864 6.909 9.850 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -2.432 6.372 11.627 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.697 4.868 11.106 1.00 0.00 H new ATOM 454 N ALA A 31 -0.916 8.805 11.716 1.00 0.00 N ATOM 455 CA ALA A 31 -0.583 10.040 12.480 1.00 0.00 C ATOM 456 C ALA A 31 -1.722 10.354 13.452 1.00 0.00 C ATOM 457 O ALA A 31 -1.525 10.437 14.648 1.00 0.00 O ATOM 458 CB ALA A 31 -0.404 11.209 11.509 1.00 0.00 C ATOM 0 H ALA A 31 -1.852 8.785 11.311 1.00 0.00 H new ATOM 0 HA ALA A 31 0.342 9.888 13.036 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.160 12.112 12.068 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.404 10.984 10.813 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -1.328 11.365 10.953 1.00 0.00 H new ATOM 464 N ASP A 32 -2.914 10.527 12.949 1.00 0.00 N ATOM 465 CA ASP A 32 -4.064 10.833 13.844 1.00 0.00 C ATOM 466 C ASP A 32 -4.442 9.578 14.634 1.00 0.00 C ATOM 467 O ASP A 32 -5.125 9.645 15.636 1.00 0.00 O ATOM 468 CB ASP A 32 -5.261 11.283 13.004 1.00 0.00 C ATOM 469 CG ASP A 32 -5.567 10.227 11.942 1.00 0.00 C ATOM 470 OD1 ASP A 32 -6.071 9.178 12.307 1.00 0.00 O ATOM 471 OD2 ASP A 32 -5.290 10.485 10.782 1.00 0.00 O ATOM 0 H ASP A 32 -3.140 10.469 11.956 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.784 11.629 14.534 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.131 11.433 13.643 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.046 12.240 12.529 1.00 0.00 H new ATOM 476 N GLY A 33 -4.001 8.433 14.191 1.00 0.00 N ATOM 477 CA GLY A 33 -4.336 7.175 14.916 1.00 0.00 C ATOM 478 C GLY A 33 -5.469 6.450 14.188 1.00 0.00 C ATOM 479 O GLY A 33 -6.622 6.559 14.553 1.00 0.00 O ATOM 0 H GLY A 33 -3.423 8.314 13.359 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.458 6.532 14.975 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.634 7.402 15.940 1.00 0.00 H new ATOM 483 N GLY A 34 -5.151 5.711 13.160 1.00 0.00 N ATOM 484 CA GLY A 34 -6.215 4.982 12.412 1.00 0.00 C ATOM 485 C GLY A 34 -5.572 4.002 11.430 1.00 0.00 C ATOM 486 O GLY A 34 -5.800 2.810 11.489 1.00 0.00 O ATOM 0 H GLY A 34 -4.203 5.581 12.806 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.860 4.445 13.108 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.846 5.690 11.874 1.00 0.00 H new ATOM 490 N GLY A 35 -4.767 4.492 10.528 1.00 0.00 N ATOM 491 CA GLY A 35 -4.111 3.585 9.544 1.00 0.00 C ATOM 492 C GLY A 35 -4.352 4.106 8.125 1.00 0.00 C ATOM 493 O GLY A 35 -5.293 3.716 7.462 1.00 0.00 O ATOM 0 H GLY A 35 -4.535 5.480 10.430 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.041 3.528 9.744 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.509 2.575 9.644 1.00 0.00 H new ATOM 497 N ASP A 36 -3.508 4.984 7.654 1.00 0.00 N ATOM 498 CA ASP A 36 -3.688 5.528 6.279 1.00 0.00 C ATOM 499 C ASP A 36 -2.467 6.371 5.905 1.00 0.00 C ATOM 500 O ASP A 36 -2.003 7.183 6.680 1.00 0.00 O ATOM 501 CB ASP A 36 -4.945 6.401 6.236 1.00 0.00 C ATOM 502 CG ASP A 36 -4.990 7.292 7.480 1.00 0.00 C ATOM 503 OD1 ASP A 36 -3.990 7.359 8.174 1.00 0.00 O ATOM 504 OD2 ASP A 36 -6.026 7.891 7.717 1.00 0.00 O ATOM 0 H ASP A 36 -2.702 5.348 8.163 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.794 4.706 5.571 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.944 7.015 5.336 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.835 5.774 6.193 1.00 0.00 H new ATOM 509 N ILE A 37 -1.940 6.183 4.725 1.00 0.00 N ATOM 510 CA ILE A 37 -0.747 6.975 4.310 1.00 0.00 C ATOM 511 C ILE A 37 -1.095 7.828 3.089 1.00 0.00 C ATOM 512 O ILE A 37 -1.784 7.390 2.189 1.00 0.00 O ATOM 513 CB ILE A 37 0.398 6.025 3.960 1.00 0.00 C ATOM 514 CG1 ILE A 37 -0.138 4.874 3.105 1.00 0.00 C ATOM 515 CG2 ILE A 37 1.007 5.462 5.245 1.00 0.00 C ATOM 516 CD1 ILE A 37 1.031 4.031 2.591 1.00 0.00 C ATOM 0 H ILE A 37 -2.283 5.517 4.032 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.442 7.626 5.129 1.00 0.00 H new ATOM 0 HB ILE A 37 1.162 6.568 3.404 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.815 4.255 3.693 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.713 5.267 2.266 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.823 4.785 4.994 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.389 6.280 5.856 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.243 4.919 5.802 1.00 0.00 H new ATOM 0 HD11 ILE A 37 0.649 3.212 1.982 1.00 0.00 H new ATOM 0 HD12 ILE A 37 1.691 4.654 1.988 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.587 3.626 3.437 1.00 0.00 H new ATOM 528 N SER A 38 -0.619 9.043 3.048 1.00 0.00 N ATOM 529 CA SER A 38 -0.918 9.922 1.883 1.00 0.00 C ATOM 530 C SER A 38 0.174 9.752 0.825 1.00 0.00 C ATOM 531 O SER A 38 1.121 9.015 1.010 1.00 0.00 O ATOM 532 CB SER A 38 -0.961 11.379 2.343 1.00 0.00 C ATOM 533 OG SER A 38 -0.685 11.441 3.736 1.00 0.00 O ATOM 0 H SER A 38 -0.036 9.464 3.771 1.00 0.00 H new ATOM 0 HA SER A 38 -1.883 9.648 1.457 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.230 11.969 1.789 1.00 0.00 H new ATOM 0 HB3 SER A 38 -1.941 11.809 2.135 1.00 0.00 H new ATOM 0 HG SER A 38 -0.710 12.374 4.033 1.00 0.00 H new ATOM 539 N THR A 39 0.049 10.427 -0.284 1.00 0.00 N ATOM 540 CA THR A 39 1.078 10.302 -1.354 1.00 0.00 C ATOM 541 C THR A 39 2.435 10.756 -0.813 1.00 0.00 C ATOM 542 O THR A 39 3.466 10.498 -1.400 1.00 0.00 O ATOM 543 CB THR A 39 0.683 11.182 -2.542 1.00 0.00 C ATOM 544 OG1 THR A 39 0.891 12.546 -2.208 1.00 0.00 O ATOM 545 CG2 THR A 39 -0.790 10.956 -2.879 1.00 0.00 C ATOM 0 H THR A 39 -0.722 11.060 -0.496 1.00 0.00 H new ATOM 0 HA THR A 39 1.145 9.263 -1.675 1.00 0.00 H new ATOM 0 HB THR A 39 1.294 10.922 -3.406 1.00 0.00 H new ATOM 0 HG1 THR A 39 1.572 12.928 -2.800 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.070 11.583 -3.725 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.948 9.909 -3.136 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.404 11.215 -2.017 1.00 0.00 H new ATOM 553 N LYS A 40 2.442 11.432 0.303 1.00 0.00 N ATOM 554 CA LYS A 40 3.731 11.905 0.881 1.00 0.00 C ATOM 555 C LYS A 40 4.416 10.752 1.619 1.00 0.00 C ATOM 556 O LYS A 40 5.574 10.462 1.397 1.00 0.00 O ATOM 557 CB LYS A 40 3.460 13.047 1.863 1.00 0.00 C ATOM 558 CG LYS A 40 4.228 14.294 1.419 1.00 0.00 C ATOM 559 CD LYS A 40 5.714 13.958 1.283 1.00 0.00 C ATOM 560 CE LYS A 40 6.459 14.421 2.536 1.00 0.00 C ATOM 561 NZ LYS A 40 7.381 15.536 2.180 1.00 0.00 N ATOM 0 H LYS A 40 1.610 11.677 0.840 1.00 0.00 H new ATOM 0 HA LYS A 40 4.379 12.259 0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.392 13.260 1.904 1.00 0.00 H new ATOM 0 HB3 LYS A 40 3.766 12.757 2.868 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.837 14.655 0.467 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.091 15.096 2.144 1.00 0.00 H new ATOM 0 HD2 LYS A 40 5.844 12.884 1.146 1.00 0.00 H new ATOM 0 HD3 LYS A 40 6.128 14.445 0.400 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.748 14.750 3.294 1.00 0.00 H new ATOM 0 HE3 LYS A 40 7.022 13.592 2.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.888 15.852 3.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.066 15.207 1.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 6.833 16.329 1.790 1.00 0.00 H new ATOM 575 N GLU A 41 3.709 10.096 2.497 1.00 0.00 N ATOM 576 CA GLU A 41 4.320 8.964 3.249 1.00 0.00 C ATOM 577 C GLU A 41 4.099 7.658 2.483 1.00 0.00 C ATOM 578 O GLU A 41 4.323 6.581 2.998 1.00 0.00 O ATOM 579 CB GLU A 41 3.669 8.860 4.631 1.00 0.00 C ATOM 580 CG GLU A 41 4.311 9.877 5.576 1.00 0.00 C ATOM 581 CD GLU A 41 5.356 9.177 6.446 1.00 0.00 C ATOM 582 OE1 GLU A 41 6.492 9.080 6.012 1.00 0.00 O ATOM 583 OE2 GLU A 41 5.002 8.747 7.531 1.00 0.00 O ATOM 0 H GLU A 41 2.735 10.295 2.726 1.00 0.00 H new ATOM 0 HA GLU A 41 5.390 9.141 3.361 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.597 9.045 4.555 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.791 7.852 5.027 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.777 10.678 5.003 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.548 10.337 6.204 1.00 0.00 H new ATOM 590 N LEU A 42 3.662 7.744 1.257 1.00 0.00 N ATOM 591 CA LEU A 42 3.428 6.503 0.464 1.00 0.00 C ATOM 592 C LEU A 42 4.773 5.896 0.059 1.00 0.00 C ATOM 593 O LEU A 42 4.990 4.707 0.181 1.00 0.00 O ATOM 594 CB LEU A 42 2.623 6.841 -0.792 1.00 0.00 C ATOM 595 CG LEU A 42 2.168 5.547 -1.468 1.00 0.00 C ATOM 596 CD1 LEU A 42 0.643 5.535 -1.570 1.00 0.00 C ATOM 597 CD2 LEU A 42 2.773 5.468 -2.872 1.00 0.00 C ATOM 0 H LEU A 42 3.457 8.617 0.771 1.00 0.00 H new ATOM 0 HA LEU A 42 2.872 5.787 1.069 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.758 7.451 -0.530 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.231 7.429 -1.480 1.00 0.00 H new ATOM 0 HG LEU A 42 2.500 4.692 -0.879 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.318 4.613 -2.052 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.211 5.594 -0.571 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.311 6.389 -2.160 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.450 4.546 -3.356 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.440 6.323 -3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.861 5.479 -2.801 1.00 0.00 H new ATOM 609 N GLY A 43 5.681 6.703 -0.420 1.00 0.00 N ATOM 610 CA GLY A 43 7.010 6.169 -0.831 1.00 0.00 C ATOM 611 C GLY A 43 8.116 6.930 -0.100 1.00 0.00 C ATOM 612 O GLY A 43 9.123 6.366 0.281 1.00 0.00 O ATOM 0 H GLY A 43 5.559 7.708 -0.544 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.073 5.105 -0.601 1.00 0.00 H new ATOM 0 HA3 GLY A 43 7.136 6.270 -1.909 1.00 0.00 H new ATOM 616 N THR A 44 7.940 8.207 0.100 1.00 0.00 N ATOM 617 CA THR A 44 8.982 9.002 0.807 1.00 0.00 C ATOM 618 C THR A 44 9.138 8.475 2.235 1.00 0.00 C ATOM 619 O THR A 44 10.095 8.780 2.918 1.00 0.00 O ATOM 620 CB THR A 44 8.564 10.473 0.846 1.00 0.00 C ATOM 621 OG1 THR A 44 7.553 10.700 -0.127 1.00 0.00 O ATOM 622 CG2 THR A 44 9.773 11.358 0.542 1.00 0.00 C ATOM 0 H THR A 44 7.119 8.734 -0.196 1.00 0.00 H new ATOM 0 HA THR A 44 9.931 8.911 0.279 1.00 0.00 H new ATOM 0 HB THR A 44 8.180 10.716 1.837 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.716 10.944 0.321 1.00 0.00 H new ATOM 0 HG21 THR A 44 9.473 12.406 0.570 1.00 0.00 H new ATOM 0 HG22 THR A 44 10.549 11.182 1.287 1.00 0.00 H new ATOM 0 HG23 THR A 44 10.160 11.118 -0.448 1.00 0.00 H new ATOM 630 N VAL A 45 8.204 7.686 2.690 1.00 0.00 N ATOM 631 CA VAL A 45 8.300 7.139 4.071 1.00 0.00 C ATOM 632 C VAL A 45 9.558 6.275 4.190 1.00 0.00 C ATOM 633 O VAL A 45 10.282 6.345 5.163 1.00 0.00 O ATOM 634 CB VAL A 45 7.064 6.288 4.366 1.00 0.00 C ATOM 635 CG1 VAL A 45 7.067 5.051 3.465 1.00 0.00 C ATOM 636 CG2 VAL A 45 7.084 5.849 5.832 1.00 0.00 C ATOM 0 H VAL A 45 7.379 7.397 2.165 1.00 0.00 H new ATOM 0 HA VAL A 45 8.355 7.959 4.787 1.00 0.00 H new ATOM 0 HB VAL A 45 6.166 6.876 4.174 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.186 4.445 3.676 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.052 5.362 2.420 1.00 0.00 H new ATOM 0 HG13 VAL A 45 7.965 4.464 3.656 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.203 5.243 6.042 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.983 5.263 6.024 1.00 0.00 H new ATOM 0 HG23 VAL A 45 7.081 6.729 6.475 1.00 0.00 H new ATOM 646 N MET A 46 9.825 5.461 3.205 1.00 0.00 N ATOM 647 CA MET A 46 11.036 4.594 3.259 1.00 0.00 C ATOM 648 C MET A 46 12.221 5.330 2.627 1.00 0.00 C ATOM 649 O MET A 46 13.319 5.321 3.149 1.00 0.00 O ATOM 650 CB MET A 46 10.772 3.299 2.490 1.00 0.00 C ATOM 651 CG MET A 46 10.630 3.611 0.999 1.00 0.00 C ATOM 652 SD MET A 46 9.878 2.196 0.157 1.00 0.00 S ATOM 653 CE MET A 46 8.152 2.639 0.475 1.00 0.00 C ATOM 0 H MET A 46 9.256 5.359 2.365 1.00 0.00 H new ATOM 0 HA MET A 46 11.267 4.359 4.298 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.590 2.596 2.649 1.00 0.00 H new ATOM 0 HB3 MET A 46 9.865 2.822 2.861 1.00 0.00 H new ATOM 0 HG2 MET A 46 10.015 4.500 0.859 1.00 0.00 H new ATOM 0 HG3 MET A 46 11.607 3.828 0.567 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.634 1.789 0.920 1.00 0.00 H new ATOM 0 HE2 MET A 46 8.114 3.486 1.160 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.667 2.909 -0.463 1.00 0.00 H new ATOM 663 N ARG A 47 12.008 5.968 1.509 1.00 0.00 N ATOM 664 CA ARG A 47 13.122 6.705 0.848 1.00 0.00 C ATOM 665 C ARG A 47 13.292 8.073 1.516 1.00 0.00 C ATOM 666 O ARG A 47 14.052 8.903 1.059 1.00 0.00 O ATOM 667 CB ARG A 47 12.796 6.912 -0.634 1.00 0.00 C ATOM 668 CG ARG A 47 13.980 6.475 -1.503 1.00 0.00 C ATOM 669 CD ARG A 47 14.431 5.070 -1.099 1.00 0.00 C ATOM 670 NE ARG A 47 14.471 4.194 -2.304 1.00 0.00 N ATOM 671 CZ ARG A 47 13.660 3.176 -2.398 1.00 0.00 C ATOM 672 NH1 ARG A 47 12.371 3.373 -2.449 1.00 0.00 N ATOM 673 NH2 ARG A 47 14.136 1.962 -2.437 1.00 0.00 N ATOM 0 H ARG A 47 11.111 6.011 1.025 1.00 0.00 H new ATOM 0 HA ARG A 47 14.041 6.127 0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.908 6.339 -0.902 1.00 0.00 H new ATOM 0 HB3 ARG A 47 12.567 7.961 -0.820 1.00 0.00 H new ATOM 0 HG2 ARG A 47 13.694 6.486 -2.555 1.00 0.00 H new ATOM 0 HG3 ARG A 47 14.805 7.178 -1.389 1.00 0.00 H new ATOM 0 HD2 ARG A 47 15.416 5.112 -0.635 1.00 0.00 H new ATOM 0 HD3 ARG A 47 13.747 4.656 -0.358 1.00 0.00 H new ATOM 0 HE ARG A 47 15.132 4.390 -3.055 1.00 0.00 H new ATOM 0 HH11 ARG A 47 11.998 4.322 -2.415 1.00 0.00 H new ATOM 0 HH12 ARG A 47 11.736 2.578 -2.523 1.00 0.00 H new ATOM 0 HH21 ARG A 47 15.143 1.808 -2.394 1.00 0.00 H new ATOM 0 HH22 ARG A 47 13.501 1.167 -2.510 1.00 0.00 H new ATOM 687 N MET A 48 12.585 8.314 2.593 1.00 0.00 N ATOM 688 CA MET A 48 12.705 9.631 3.287 1.00 0.00 C ATOM 689 C MET A 48 14.174 10.043 3.330 1.00 0.00 C ATOM 690 O MET A 48 14.505 11.212 3.309 1.00 0.00 O ATOM 691 CB MET A 48 12.168 9.513 4.715 1.00 0.00 C ATOM 692 CG MET A 48 12.181 10.892 5.379 1.00 0.00 C ATOM 693 SD MET A 48 10.481 11.457 5.633 1.00 0.00 S ATOM 694 CE MET A 48 10.036 10.271 6.925 1.00 0.00 C ATOM 0 H MET A 48 11.932 7.657 3.020 1.00 0.00 H new ATOM 0 HA MET A 48 12.127 10.381 2.747 1.00 0.00 H new ATOM 0 HB2 MET A 48 11.154 9.113 4.702 1.00 0.00 H new ATOM 0 HB3 MET A 48 12.779 8.815 5.288 1.00 0.00 H new ATOM 0 HG2 MET A 48 12.705 10.843 6.333 1.00 0.00 H new ATOM 0 HG3 MET A 48 12.722 11.603 4.754 1.00 0.00 H new ATOM 0 HE1 MET A 48 9.421 10.766 7.677 1.00 0.00 H new ATOM 0 HE2 MET A 48 9.477 9.445 6.484 1.00 0.00 H new ATOM 0 HE3 MET A 48 10.942 9.887 7.394 1.00 0.00 H new ATOM 704 N LEU A 49 15.058 9.087 3.383 1.00 0.00 N ATOM 705 CA LEU A 49 16.510 9.415 3.419 1.00 0.00 C ATOM 706 C LEU A 49 17.038 9.484 1.986 1.00 0.00 C ATOM 707 O LEU A 49 18.084 8.951 1.675 1.00 0.00 O ATOM 708 CB LEU A 49 17.276 8.327 4.185 1.00 0.00 C ATOM 709 CG LEU A 49 16.333 7.601 5.149 1.00 0.00 C ATOM 710 CD1 LEU A 49 15.800 6.332 4.482 1.00 0.00 C ATOM 711 CD2 LEU A 49 17.097 7.224 6.420 1.00 0.00 C ATOM 0 H LEU A 49 14.838 8.091 3.403 1.00 0.00 H new ATOM 0 HA LEU A 49 16.652 10.372 3.920 1.00 0.00 H new ATOM 0 HB2 LEU A 49 17.711 7.615 3.484 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.102 8.774 4.739 1.00 0.00 H new ATOM 0 HG LEU A 49 15.500 8.256 5.404 1.00 0.00 H new ATOM 0 HD11 LEU A 49 15.129 5.815 5.168 1.00 0.00 H new ATOM 0 HD12 LEU A 49 15.257 6.598 3.575 1.00 0.00 H new ATOM 0 HD13 LEU A 49 16.633 5.677 4.227 1.00 0.00 H new ATOM 0 HD21 LEU A 49 16.427 6.707 7.107 1.00 0.00 H new ATOM 0 HD22 LEU A 49 17.930 6.569 6.163 1.00 0.00 H new ATOM 0 HD23 LEU A 49 17.479 8.127 6.896 1.00 0.00 H new ATOM 723 N GLY A 50 16.322 10.130 1.104 1.00 0.00 N ATOM 724 CA GLY A 50 16.792 10.217 -0.303 1.00 0.00 C ATOM 725 C GLY A 50 15.957 11.244 -1.069 1.00 0.00 C ATOM 726 O GLY A 50 16.018 12.428 -0.804 1.00 0.00 O ATOM 0 H GLY A 50 15.437 10.598 1.299 1.00 0.00 H new ATOM 0 HA2 GLY A 50 17.844 10.500 -0.327 1.00 0.00 H new ATOM 0 HA3 GLY A 50 16.714 9.241 -0.783 1.00 0.00 H new ATOM 730 N GLN A 51 15.169 10.797 -2.010 1.00 0.00 N ATOM 731 CA GLN A 51 14.323 11.744 -2.785 1.00 0.00 C ATOM 732 C GLN A 51 13.573 11.003 -3.889 1.00 0.00 C ATOM 733 O GLN A 51 12.566 11.481 -4.371 1.00 0.00 O ATOM 734 CB GLN A 51 15.169 12.851 -3.397 1.00 0.00 C ATOM 735 CG GLN A 51 14.343 14.133 -3.375 1.00 0.00 C ATOM 736 CD GLN A 51 15.192 15.302 -3.879 1.00 0.00 C ATOM 737 OE1 GLN A 51 16.403 15.222 -3.905 1.00 0.00 O ATOM 738 NE2 GLN A 51 14.603 16.396 -4.282 1.00 0.00 N ATOM 0 H GLN A 51 15.076 9.816 -2.274 1.00 0.00 H new ATOM 0 HA GLN A 51 13.604 12.192 -2.099 1.00 0.00 H new ATOM 0 HB2 GLN A 51 16.093 12.982 -2.834 1.00 0.00 H new ATOM 0 HB3 GLN A 51 15.452 12.596 -4.418 1.00 0.00 H new ATOM 0 HG2 GLN A 51 13.458 14.018 -4.001 1.00 0.00 H new ATOM 0 HG3 GLN A 51 13.994 14.335 -2.362 1.00 0.00 H new ATOM 0 HE21 GLN A 51 13.586 16.465 -4.261 1.00 0.00 H new ATOM 0 HE22 GLN A 51 15.161 17.181 -4.618 1.00 0.00 H new ATOM 747 N ASN A 52 14.052 9.833 -4.282 1.00 0.00 N ATOM 748 CA ASN A 52 13.365 9.027 -5.339 1.00 0.00 C ATOM 749 C ASN A 52 11.880 9.360 -5.360 1.00 0.00 C ATOM 750 O ASN A 52 11.344 9.734 -6.384 1.00 0.00 O ATOM 751 CB ASN A 52 13.547 7.538 -5.038 1.00 0.00 C ATOM 752 CG ASN A 52 14.297 6.870 -6.192 1.00 0.00 C ATOM 753 OD1 ASN A 52 14.132 7.241 -7.337 1.00 0.00 O ATOM 754 ND2 ASN A 52 15.119 5.890 -5.936 1.00 0.00 N ATOM 0 H ASN A 52 14.899 9.406 -3.906 1.00 0.00 H new ATOM 0 HA ASN A 52 13.799 9.263 -6.311 1.00 0.00 H new ATOM 0 HB2 ASN A 52 14.101 7.410 -4.108 1.00 0.00 H new ATOM 0 HB3 ASN A 52 12.576 7.063 -4.899 1.00 0.00 H new ATOM 0 HD21 ASN A 52 15.623 5.435 -6.697 1.00 0.00 H new ATOM 0 HD22 ASN A 52 15.258 5.579 -4.975 1.00 0.00 H new ATOM 761 N PRO A 53 11.265 9.245 -4.217 1.00 0.00 N ATOM 762 CA PRO A 53 9.841 9.564 -4.067 1.00 0.00 C ATOM 763 C PRO A 53 9.592 11.076 -4.115 1.00 0.00 C ATOM 764 O PRO A 53 10.386 11.868 -3.649 1.00 0.00 O ATOM 765 CB PRO A 53 9.496 9.003 -2.694 1.00 0.00 C ATOM 766 CG PRO A 53 10.811 8.879 -1.914 1.00 0.00 C ATOM 767 CD PRO A 53 11.916 8.771 -2.966 1.00 0.00 C ATOM 0 HA PRO A 53 9.233 9.146 -4.869 1.00 0.00 H new ATOM 0 HB2 PRO A 53 8.800 9.660 -2.173 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.010 8.032 -2.786 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.967 9.746 -1.272 1.00 0.00 H new ATOM 0 HG3 PRO A 53 10.800 8.001 -1.268 1.00 0.00 H new ATOM 0 HD2 PRO A 53 12.777 9.386 -2.706 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.275 7.746 -3.065 1.00 0.00 H new ATOM 775 N THR A 54 8.474 11.467 -4.664 1.00 0.00 N ATOM 776 CA THR A 54 8.128 12.914 -4.741 1.00 0.00 C ATOM 777 C THR A 54 6.684 13.088 -4.272 1.00 0.00 C ATOM 778 O THR A 54 5.889 12.175 -4.351 1.00 0.00 O ATOM 779 CB THR A 54 8.250 13.403 -6.187 1.00 0.00 C ATOM 780 OG1 THR A 54 9.301 12.704 -6.837 1.00 0.00 O ATOM 781 CG2 THR A 54 8.544 14.902 -6.203 1.00 0.00 C ATOM 0 H THR A 54 7.779 10.838 -5.066 1.00 0.00 H new ATOM 0 HA THR A 54 8.807 13.491 -4.113 1.00 0.00 H new ATOM 0 HB THR A 54 7.312 13.217 -6.710 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.378 13.016 -7.763 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.630 15.245 -7.234 1.00 0.00 H new ATOM 0 HG22 THR A 54 7.733 15.437 -5.709 1.00 0.00 H new ATOM 0 HG23 THR A 54 9.479 15.095 -5.677 1.00 0.00 H new ATOM 789 N LYS A 55 6.334 14.242 -3.784 1.00 0.00 N ATOM 790 CA LYS A 55 4.937 14.445 -3.314 1.00 0.00 C ATOM 791 C LYS A 55 3.955 13.977 -4.390 1.00 0.00 C ATOM 792 O LYS A 55 2.969 13.329 -4.102 1.00 0.00 O ATOM 793 CB LYS A 55 4.704 15.929 -3.033 1.00 0.00 C ATOM 794 CG LYS A 55 3.318 16.119 -2.412 1.00 0.00 C ATOM 795 CD LYS A 55 2.806 17.524 -2.734 1.00 0.00 C ATOM 796 CE LYS A 55 1.317 17.617 -2.392 1.00 0.00 C ATOM 797 NZ LYS A 55 0.826 18.992 -2.686 1.00 0.00 N ATOM 0 H LYS A 55 6.950 15.050 -3.690 1.00 0.00 H new ATOM 0 HA LYS A 55 4.779 13.868 -2.403 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.472 16.307 -2.358 1.00 0.00 H new ATOM 0 HB3 LYS A 55 4.782 16.502 -3.957 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.628 15.370 -2.800 1.00 0.00 H new ATOM 0 HG3 LYS A 55 3.368 15.977 -1.332 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.367 18.266 -2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.962 17.746 -3.790 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.753 16.886 -2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.159 17.380 -1.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.186 19.056 -2.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.357 19.680 -2.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.964 19.201 -3.695 1.00 0.00 H new ATOM 811 N GLU A 56 4.208 14.313 -5.624 1.00 0.00 N ATOM 812 CA GLU A 56 3.277 13.899 -6.714 1.00 0.00 C ATOM 813 C GLU A 56 3.702 12.547 -7.293 1.00 0.00 C ATOM 814 O GLU A 56 2.934 11.882 -7.959 1.00 0.00 O ATOM 815 CB GLU A 56 3.290 14.948 -7.831 1.00 0.00 C ATOM 816 CG GLU A 56 3.650 16.318 -7.251 1.00 0.00 C ATOM 817 CD GLU A 56 3.025 17.419 -8.111 1.00 0.00 C ATOM 818 OE1 GLU A 56 2.620 17.118 -9.221 1.00 0.00 O ATOM 819 OE2 GLU A 56 2.963 18.545 -7.644 1.00 0.00 O ATOM 0 H GLU A 56 5.017 14.855 -5.926 1.00 0.00 H new ATOM 0 HA GLU A 56 2.273 13.812 -6.299 1.00 0.00 H new ATOM 0 HB2 GLU A 56 4.011 14.667 -8.598 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.313 14.992 -8.313 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.291 16.396 -6.225 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.733 16.438 -7.219 1.00 0.00 H new ATOM 826 N GLU A 57 4.920 12.135 -7.064 1.00 0.00 N ATOM 827 CA GLU A 57 5.372 10.831 -7.626 1.00 0.00 C ATOM 828 C GLU A 57 4.511 9.694 -7.070 1.00 0.00 C ATOM 829 O GLU A 57 4.193 8.749 -7.764 1.00 0.00 O ATOM 830 CB GLU A 57 6.835 10.582 -7.256 1.00 0.00 C ATOM 831 CG GLU A 57 7.675 10.495 -8.532 1.00 0.00 C ATOM 832 CD GLU A 57 7.349 11.682 -9.441 1.00 0.00 C ATOM 833 OE1 GLU A 57 7.096 12.753 -8.916 1.00 0.00 O ATOM 834 OE2 GLU A 57 7.358 11.498 -10.647 1.00 0.00 O ATOM 0 H GLU A 57 5.616 12.641 -6.516 1.00 0.00 H new ATOM 0 HA GLU A 57 5.272 10.865 -8.711 1.00 0.00 H new ATOM 0 HB2 GLU A 57 7.203 11.387 -6.620 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.925 9.658 -6.685 1.00 0.00 H new ATOM 0 HG2 GLU A 57 8.736 10.496 -8.282 1.00 0.00 H new ATOM 0 HG3 GLU A 57 7.470 9.559 -9.051 1.00 0.00 H new ATOM 841 N LEU A 58 4.137 9.771 -5.821 1.00 0.00 N ATOM 842 CA LEU A 58 3.304 8.686 -5.228 1.00 0.00 C ATOM 843 C LEU A 58 1.851 8.849 -5.672 1.00 0.00 C ATOM 844 O LEU A 58 1.077 7.913 -5.647 1.00 0.00 O ATOM 845 CB LEU A 58 3.385 8.753 -3.700 1.00 0.00 C ATOM 846 CG LEU A 58 4.820 8.473 -3.233 1.00 0.00 C ATOM 847 CD1 LEU A 58 5.441 7.351 -4.071 1.00 0.00 C ATOM 848 CD2 LEU A 58 5.660 9.743 -3.384 1.00 0.00 C ATOM 0 H LEU A 58 4.371 10.536 -5.188 1.00 0.00 H new ATOM 0 HA LEU A 58 3.677 7.720 -5.568 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.068 9.737 -3.354 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.703 8.025 -3.260 1.00 0.00 H new ATOM 0 HG LEU A 58 4.799 8.165 -2.188 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.459 7.162 -3.729 1.00 0.00 H new ATOM 0 HD12 LEU A 58 4.847 6.444 -3.961 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.459 7.648 -5.120 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.680 9.546 -3.053 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.671 10.050 -4.430 1.00 0.00 H new ATOM 0 HD23 LEU A 58 5.229 10.539 -2.777 1.00 0.00 H new ATOM 860 N ASP A 59 1.469 10.028 -6.082 1.00 0.00 N ATOM 861 CA ASP A 59 0.063 10.234 -6.526 1.00 0.00 C ATOM 862 C ASP A 59 -0.223 9.336 -7.732 1.00 0.00 C ATOM 863 O ASP A 59 -1.358 9.016 -8.023 1.00 0.00 O ATOM 864 CB ASP A 59 -0.142 11.698 -6.917 1.00 0.00 C ATOM 865 CG ASP A 59 -1.496 12.179 -6.390 1.00 0.00 C ATOM 866 OD1 ASP A 59 -2.488 11.939 -7.059 1.00 0.00 O ATOM 867 OD2 ASP A 59 -1.517 12.774 -5.325 1.00 0.00 O ATOM 0 H ASP A 59 2.067 10.853 -6.128 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.617 9.981 -5.713 1.00 0.00 H new ATOM 0 HB2 ASP A 59 0.660 12.312 -6.506 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -0.102 11.806 -8.001 1.00 0.00 H new ATOM 872 N ALA A 60 0.798 8.924 -8.433 1.00 0.00 N ATOM 873 CA ALA A 60 0.585 8.044 -9.617 1.00 0.00 C ATOM 874 C ALA A 60 0.112 6.669 -9.142 1.00 0.00 C ATOM 875 O ALA A 60 -0.941 6.198 -9.524 1.00 0.00 O ATOM 876 CB ALA A 60 1.897 7.894 -10.389 1.00 0.00 C ATOM 0 H ALA A 60 1.771 9.159 -8.237 1.00 0.00 H new ATOM 0 HA ALA A 60 -0.167 8.486 -10.270 1.00 0.00 H new ATOM 0 HB1 ALA A 60 1.739 7.250 -11.254 1.00 0.00 H new ATOM 0 HB2 ALA A 60 2.236 8.874 -10.724 1.00 0.00 H new ATOM 0 HB3 ALA A 60 2.652 7.451 -9.740 1.00 0.00 H new ATOM 882 N ILE A 61 0.878 6.025 -8.305 1.00 0.00 N ATOM 883 CA ILE A 61 0.460 4.686 -7.800 1.00 0.00 C ATOM 884 C ILE A 61 -0.809 4.853 -6.969 1.00 0.00 C ATOM 885 O ILE A 61 -1.576 3.929 -6.789 1.00 0.00 O ATOM 886 CB ILE A 61 1.560 4.091 -6.917 1.00 0.00 C ATOM 887 CG1 ILE A 61 2.929 4.547 -7.413 1.00 0.00 C ATOM 888 CG2 ILE A 61 1.493 2.568 -6.965 1.00 0.00 C ATOM 889 CD1 ILE A 61 3.446 5.648 -6.493 1.00 0.00 C ATOM 0 H ILE A 61 1.771 6.366 -7.950 1.00 0.00 H new ATOM 0 HA ILE A 61 0.280 4.019 -8.643 1.00 0.00 H new ATOM 0 HB ILE A 61 1.412 4.432 -5.892 1.00 0.00 H new ATOM 0 HG12 ILE A 61 3.625 3.708 -7.424 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.856 4.914 -8.437 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.278 2.149 -6.335 1.00 0.00 H new ATOM 0 HG22 ILE A 61 0.520 2.235 -6.603 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.633 2.230 -7.992 1.00 0.00 H new ATOM 0 HD11 ILE A 61 4.425 5.981 -6.839 1.00 0.00 H new ATOM 0 HD12 ILE A 61 2.751 6.488 -6.505 1.00 0.00 H new ATOM 0 HD13 ILE A 61 3.532 5.263 -5.477 1.00 0.00 H new ATOM 901 N ILE A 62 -1.030 6.033 -6.458 1.00 0.00 N ATOM 902 CA ILE A 62 -2.243 6.274 -5.633 1.00 0.00 C ATOM 903 C ILE A 62 -3.475 6.320 -6.543 1.00 0.00 C ATOM 904 O ILE A 62 -4.584 6.059 -6.118 1.00 0.00 O ATOM 905 CB ILE A 62 -2.087 7.604 -4.885 1.00 0.00 C ATOM 906 CG1 ILE A 62 -1.214 7.387 -3.648 1.00 0.00 C ATOM 907 CG2 ILE A 62 -3.457 8.130 -4.446 1.00 0.00 C ATOM 908 CD1 ILE A 62 -1.926 6.440 -2.679 1.00 0.00 C ATOM 0 H ILE A 62 -0.420 6.842 -6.578 1.00 0.00 H new ATOM 0 HA ILE A 62 -2.367 5.469 -4.909 1.00 0.00 H new ATOM 0 HB ILE A 62 -1.622 8.332 -5.550 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -0.250 6.969 -3.939 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -1.014 8.341 -3.160 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -3.332 9.074 -3.916 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.085 8.287 -5.323 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.931 7.404 -3.786 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.303 6.286 -1.798 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.879 6.876 -2.378 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -2.104 5.483 -3.170 1.00 0.00 H new ATOM 920 N GLU A 63 -3.291 6.654 -7.792 1.00 0.00 N ATOM 921 CA GLU A 63 -4.453 6.718 -8.723 1.00 0.00 C ATOM 922 C GLU A 63 -4.842 5.303 -9.157 1.00 0.00 C ATOM 923 O GLU A 63 -5.971 5.044 -9.522 1.00 0.00 O ATOM 924 CB GLU A 63 -4.076 7.546 -9.954 1.00 0.00 C ATOM 925 CG GLU A 63 -4.188 9.036 -9.621 1.00 0.00 C ATOM 926 CD GLU A 63 -4.691 9.799 -10.849 1.00 0.00 C ATOM 927 OE1 GLU A 63 -5.015 9.153 -11.831 1.00 0.00 O ATOM 928 OE2 GLU A 63 -4.744 11.016 -10.784 1.00 0.00 O ATOM 0 H GLU A 63 -2.388 6.885 -8.207 1.00 0.00 H new ATOM 0 HA GLU A 63 -5.298 7.185 -8.216 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.060 7.308 -10.268 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -4.733 7.298 -10.787 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -4.871 9.182 -8.784 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -3.218 9.424 -9.311 1.00 0.00 H new ATOM 935 N GLU A 64 -3.915 4.383 -9.119 1.00 0.00 N ATOM 936 CA GLU A 64 -4.238 2.986 -9.530 1.00 0.00 C ATOM 937 C GLU A 64 -4.937 2.261 -8.376 1.00 0.00 C ATOM 938 O GLU A 64 -5.597 1.259 -8.569 1.00 0.00 O ATOM 939 CB GLU A 64 -2.947 2.247 -9.896 1.00 0.00 C ATOM 940 CG GLU A 64 -2.165 1.910 -8.625 1.00 0.00 C ATOM 941 CD GLU A 64 -2.075 0.391 -8.469 1.00 0.00 C ATOM 942 OE1 GLU A 64 -3.072 -0.270 -8.712 1.00 0.00 O ATOM 943 OE2 GLU A 64 -1.011 -0.087 -8.112 1.00 0.00 O ATOM 0 H GLU A 64 -2.951 4.538 -8.822 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.899 3.007 -10.396 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.182 1.334 -10.442 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -2.338 2.865 -10.556 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -1.165 2.341 -8.676 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.657 2.347 -7.756 1.00 0.00 H new ATOM 950 N VAL A 65 -4.805 2.764 -7.178 1.00 0.00 N ATOM 951 CA VAL A 65 -5.466 2.106 -6.016 1.00 0.00 C ATOM 952 C VAL A 65 -6.501 3.061 -5.419 1.00 0.00 C ATOM 953 O VAL A 65 -7.684 2.784 -5.409 1.00 0.00 O ATOM 954 CB VAL A 65 -4.420 1.763 -4.955 1.00 0.00 C ATOM 955 CG1 VAL A 65 -5.043 0.851 -3.895 1.00 0.00 C ATOM 956 CG2 VAL A 65 -3.242 1.043 -5.616 1.00 0.00 C ATOM 0 H VAL A 65 -4.268 3.602 -6.955 1.00 0.00 H new ATOM 0 HA VAL A 65 -5.957 1.191 -6.347 1.00 0.00 H new ATOM 0 HB VAL A 65 -4.069 2.681 -4.483 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -4.296 0.608 -3.140 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.883 1.362 -3.424 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.395 -0.067 -4.366 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -2.495 0.798 -4.861 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -3.595 0.126 -6.089 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -2.796 1.692 -6.370 1.00 0.00 H new ATOM 966 N ASP A 66 -6.064 4.188 -4.928 1.00 0.00 N ATOM 967 CA ASP A 66 -7.021 5.165 -4.337 1.00 0.00 C ATOM 968 C ASP A 66 -7.763 5.889 -5.463 1.00 0.00 C ATOM 969 O ASP A 66 -7.428 6.997 -5.830 1.00 0.00 O ATOM 970 CB ASP A 66 -6.253 6.186 -3.496 1.00 0.00 C ATOM 971 CG ASP A 66 -7.235 7.182 -2.878 1.00 0.00 C ATOM 972 OD1 ASP A 66 -7.606 8.122 -3.563 1.00 0.00 O ATOM 973 OD2 ASP A 66 -7.601 6.989 -1.730 1.00 0.00 O ATOM 0 H ASP A 66 -5.085 4.474 -4.911 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.737 4.639 -3.705 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -5.692 5.678 -2.711 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -5.528 6.712 -4.117 1.00 0.00 H new ATOM 978 N GLU A 67 -8.768 5.268 -6.016 1.00 0.00 N ATOM 979 CA GLU A 67 -9.528 5.917 -7.122 1.00 0.00 C ATOM 980 C GLU A 67 -10.489 6.957 -6.543 1.00 0.00 C ATOM 981 O GLU A 67 -10.936 7.853 -7.232 1.00 0.00 O ATOM 982 CB GLU A 67 -10.321 4.857 -7.892 1.00 0.00 C ATOM 983 CG GLU A 67 -10.958 3.873 -6.907 1.00 0.00 C ATOM 984 CD GLU A 67 -12.057 3.081 -7.618 1.00 0.00 C ATOM 985 OE1 GLU A 67 -12.762 3.671 -8.420 1.00 0.00 O ATOM 986 OE2 GLU A 67 -12.176 1.897 -7.347 1.00 0.00 O ATOM 0 H GLU A 67 -9.096 4.339 -5.750 1.00 0.00 H new ATOM 0 HA GLU A 67 -8.830 6.408 -7.800 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -11.093 5.334 -8.495 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -9.663 4.324 -8.579 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -10.201 3.194 -6.514 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -11.375 4.412 -6.056 1.00 0.00 H new ATOM 993 N ASP A 68 -10.809 6.850 -5.283 1.00 0.00 N ATOM 994 CA ASP A 68 -11.740 7.837 -4.666 1.00 0.00 C ATOM 995 C ASP A 68 -11.213 9.252 -4.911 1.00 0.00 C ATOM 996 O ASP A 68 -11.969 10.196 -5.026 1.00 0.00 O ATOM 997 CB ASP A 68 -11.832 7.581 -3.160 1.00 0.00 C ATOM 998 CG ASP A 68 -12.744 6.382 -2.898 1.00 0.00 C ATOM 999 OD1 ASP A 68 -12.753 5.479 -3.719 1.00 0.00 O ATOM 1000 OD2 ASP A 68 -13.418 6.385 -1.881 1.00 0.00 O ATOM 0 H ASP A 68 -10.467 6.123 -4.655 1.00 0.00 H new ATOM 0 HA ASP A 68 -12.729 7.733 -5.112 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -10.839 7.392 -2.752 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -12.221 8.464 -2.654 1.00 0.00 H new ATOM 1005 N GLY A 69 -9.920 9.405 -4.993 1.00 0.00 N ATOM 1006 CA GLY A 69 -9.343 10.758 -5.230 1.00 0.00 C ATOM 1007 C GLY A 69 -8.897 11.365 -3.897 1.00 0.00 C ATOM 1008 O GLY A 69 -8.365 12.455 -3.849 1.00 0.00 O ATOM 0 H GLY A 69 -9.238 8.651 -4.906 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -8.495 10.689 -5.912 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -10.083 11.402 -5.705 1.00 0.00 H new ATOM 1012 N SER A 70 -9.108 10.666 -2.815 1.00 0.00 N ATOM 1013 CA SER A 70 -8.697 11.203 -1.488 1.00 0.00 C ATOM 1014 C SER A 70 -7.173 11.330 -1.436 1.00 0.00 C ATOM 1015 O SER A 70 -6.629 12.075 -0.646 1.00 0.00 O ATOM 1016 CB SER A 70 -9.166 10.251 -0.386 1.00 0.00 C ATOM 1017 OG SER A 70 -9.106 10.918 0.867 1.00 0.00 O ATOM 0 H SER A 70 -9.548 9.746 -2.793 1.00 0.00 H new ATOM 0 HA SER A 70 -9.148 12.184 -1.339 1.00 0.00 H new ATOM 0 HB2 SER A 70 -10.185 9.919 -0.586 1.00 0.00 H new ATOM 0 HB3 SER A 70 -8.538 9.360 -0.367 1.00 0.00 H new ATOM 0 HG SER A 70 -9.407 10.311 1.575 1.00 0.00 H new ATOM 1023 N GLY A 71 -6.478 10.609 -2.272 1.00 0.00 N ATOM 1024 CA GLY A 71 -4.990 10.692 -2.269 1.00 0.00 C ATOM 1025 C GLY A 71 -4.442 9.978 -1.032 1.00 0.00 C ATOM 1026 O GLY A 71 -3.515 10.439 -0.396 1.00 0.00 O ATOM 0 H GLY A 71 -6.876 9.966 -2.957 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -4.588 10.236 -3.173 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -4.673 11.735 -2.270 1.00 0.00 H new ATOM 1030 N THR A 72 -5.008 8.855 -0.686 1.00 0.00 N ATOM 1031 CA THR A 72 -4.522 8.110 0.511 1.00 0.00 C ATOM 1032 C THR A 72 -4.950 6.645 0.402 1.00 0.00 C ATOM 1033 O THR A 72 -5.832 6.303 -0.360 1.00 0.00 O ATOM 1034 CB THR A 72 -5.106 8.726 1.795 1.00 0.00 C ATOM 1035 OG1 THR A 72 -5.573 7.690 2.647 1.00 0.00 O ATOM 1036 CG2 THR A 72 -6.266 9.667 1.455 1.00 0.00 C ATOM 0 H THR A 72 -5.787 8.420 -1.180 1.00 0.00 H new ATOM 0 HA THR A 72 -3.435 8.174 0.555 1.00 0.00 H new ATOM 0 HB THR A 72 -4.325 9.295 2.299 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.944 8.082 3.465 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.669 10.095 2.373 1.00 0.00 H new ATOM 0 HG22 THR A 72 -5.907 10.468 0.808 1.00 0.00 H new ATOM 0 HG23 THR A 72 -7.049 9.109 0.941 1.00 0.00 H new ATOM 1044 N ILE A 73 -4.328 5.778 1.152 1.00 0.00 N ATOM 1045 CA ILE A 73 -4.695 4.336 1.086 1.00 0.00 C ATOM 1046 C ILE A 73 -4.559 3.705 2.474 1.00 0.00 C ATOM 1047 O ILE A 73 -3.841 4.197 3.322 1.00 0.00 O ATOM 1048 CB ILE A 73 -3.756 3.622 0.113 1.00 0.00 C ATOM 1049 CG1 ILE A 73 -2.342 4.186 0.269 1.00 0.00 C ATOM 1050 CG2 ILE A 73 -4.238 3.846 -1.322 1.00 0.00 C ATOM 1051 CD1 ILE A 73 -1.372 3.391 -0.607 1.00 0.00 C ATOM 0 H ILE A 73 -3.581 6.006 1.808 1.00 0.00 H new ATOM 0 HA ILE A 73 -5.726 4.239 0.744 1.00 0.00 H new ATOM 0 HB ILE A 73 -3.751 2.554 0.330 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.326 5.238 -0.016 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -2.032 4.133 1.313 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -3.568 3.337 -2.015 1.00 0.00 H new ATOM 0 HG22 ILE A 73 -5.246 3.448 -1.433 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -4.243 4.914 -1.542 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -0.366 3.794 -0.494 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.380 2.345 -0.301 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -1.678 3.467 -1.650 1.00 0.00 H new ATOM 1063 N ASP A 74 -5.235 2.613 2.708 1.00 0.00 N ATOM 1064 CA ASP A 74 -5.136 1.945 4.035 1.00 0.00 C ATOM 1065 C ASP A 74 -4.155 0.776 3.932 1.00 0.00 C ATOM 1066 O ASP A 74 -3.417 0.659 2.974 1.00 0.00 O ATOM 1067 CB ASP A 74 -6.513 1.422 4.452 1.00 0.00 C ATOM 1068 CG ASP A 74 -7.593 2.407 4.000 1.00 0.00 C ATOM 1069 OD1 ASP A 74 -7.251 3.548 3.737 1.00 0.00 O ATOM 1070 OD2 ASP A 74 -8.742 2.004 3.928 1.00 0.00 O ATOM 0 H ASP A 74 -5.852 2.155 2.037 1.00 0.00 H new ATOM 0 HA ASP A 74 -4.784 2.658 4.780 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -6.691 0.442 4.008 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -6.553 1.294 5.534 1.00 0.00 H new ATOM 1075 N PHE A 75 -4.139 -0.094 4.905 1.00 0.00 N ATOM 1076 CA PHE A 75 -3.201 -1.249 4.844 1.00 0.00 C ATOM 1077 C PHE A 75 -3.787 -2.329 3.923 1.00 0.00 C ATOM 1078 O PHE A 75 -3.086 -3.191 3.433 1.00 0.00 O ATOM 1079 CB PHE A 75 -2.964 -1.796 6.267 1.00 0.00 C ATOM 1080 CG PHE A 75 -3.828 -3.009 6.540 1.00 0.00 C ATOM 1081 CD1 PHE A 75 -5.218 -2.875 6.656 1.00 0.00 C ATOM 1082 CD2 PHE A 75 -3.234 -4.270 6.677 1.00 0.00 C ATOM 1083 CE1 PHE A 75 -6.011 -4.002 6.908 1.00 0.00 C ATOM 1084 CE2 PHE A 75 -4.026 -5.395 6.929 1.00 0.00 C ATOM 1085 CZ PHE A 75 -5.415 -5.262 7.043 1.00 0.00 C ATOM 0 H PHE A 75 -4.731 -0.055 5.734 1.00 0.00 H new ATOM 0 HA PHE A 75 -2.240 -0.933 4.437 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -1.913 -2.060 6.387 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -3.183 -1.019 6.999 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -5.678 -1.903 6.551 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -2.163 -4.374 6.588 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -7.082 -3.899 6.998 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -3.566 -6.366 7.036 1.00 0.00 H new ATOM 0 HZ PHE A 75 -6.027 -6.131 7.235 1.00 0.00 H new ATOM 1095 N GLU A 76 -5.071 -2.281 3.684 1.00 0.00 N ATOM 1096 CA GLU A 76 -5.702 -3.295 2.793 1.00 0.00 C ATOM 1097 C GLU A 76 -5.413 -2.934 1.334 1.00 0.00 C ATOM 1098 O GLU A 76 -4.870 -3.722 0.585 1.00 0.00 O ATOM 1099 CB GLU A 76 -7.214 -3.311 3.026 1.00 0.00 C ATOM 1100 CG GLU A 76 -7.606 -4.601 3.750 1.00 0.00 C ATOM 1101 CD GLU A 76 -9.122 -4.636 3.953 1.00 0.00 C ATOM 1102 OE1 GLU A 76 -9.808 -3.877 3.288 1.00 0.00 O ATOM 1103 OE2 GLU A 76 -9.572 -5.422 4.772 1.00 0.00 O ATOM 0 H GLU A 76 -5.709 -1.583 4.068 1.00 0.00 H new ATOM 0 HA GLU A 76 -5.293 -4.281 3.014 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.511 -2.445 3.618 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -7.740 -3.242 2.074 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -7.287 -5.467 3.170 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -7.099 -4.658 4.713 1.00 0.00 H new ATOM 1110 N GLU A 77 -5.766 -1.744 0.929 1.00 0.00 N ATOM 1111 CA GLU A 77 -5.504 -1.331 -0.479 1.00 0.00 C ATOM 1112 C GLU A 77 -3.997 -1.153 -0.677 1.00 0.00 C ATOM 1113 O GLU A 77 -3.503 -1.134 -1.786 1.00 0.00 O ATOM 1114 CB GLU A 77 -6.216 -0.004 -0.763 1.00 0.00 C ATOM 1115 CG GLU A 77 -7.268 -0.211 -1.855 1.00 0.00 C ATOM 1116 CD GLU A 77 -8.642 -0.412 -1.213 1.00 0.00 C ATOM 1117 OE1 GLU A 77 -9.323 0.576 -0.992 1.00 0.00 O ATOM 1118 OE2 GLU A 77 -8.992 -1.552 -0.954 1.00 0.00 O ATOM 0 H GLU A 77 -6.223 -1.042 1.511 1.00 0.00 H new ATOM 0 HA GLU A 77 -5.877 -2.095 -1.161 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -6.689 0.369 0.146 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -5.493 0.748 -1.078 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -7.289 0.651 -2.521 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -7.009 -1.078 -2.463 1.00 0.00 H new ATOM 1125 N PHE A 78 -3.263 -1.024 0.395 1.00 0.00 N ATOM 1126 CA PHE A 78 -1.788 -0.849 0.276 1.00 0.00 C ATOM 1127 C PHE A 78 -1.115 -2.221 0.211 1.00 0.00 C ATOM 1128 O PHE A 78 -0.035 -2.368 -0.325 1.00 0.00 O ATOM 1129 CB PHE A 78 -1.265 -0.086 1.494 1.00 0.00 C ATOM 1130 CG PHE A 78 0.237 0.035 1.403 1.00 0.00 C ATOM 1131 CD1 PHE A 78 0.818 0.767 0.360 1.00 0.00 C ATOM 1132 CD2 PHE A 78 1.049 -0.584 2.361 1.00 0.00 C ATOM 1133 CE1 PHE A 78 2.211 0.878 0.275 1.00 0.00 C ATOM 1134 CE2 PHE A 78 2.441 -0.473 2.276 1.00 0.00 C ATOM 1135 CZ PHE A 78 3.023 0.258 1.233 1.00 0.00 C ATOM 0 H PHE A 78 -3.622 -1.032 1.350 1.00 0.00 H new ATOM 0 HA PHE A 78 -1.562 -0.288 -0.631 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -1.719 0.904 1.539 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -1.544 -0.606 2.410 1.00 0.00 H new ATOM 0 HD1 PHE A 78 0.192 1.246 -0.378 1.00 0.00 H new ATOM 0 HD2 PHE A 78 0.601 -1.147 3.166 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.660 1.442 -0.530 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.067 -0.951 3.015 1.00 0.00 H new ATOM 0 HZ PHE A 78 4.098 0.344 1.167 1.00 0.00 H new ATOM 1145 N LEU A 79 -1.745 -3.226 0.753 1.00 0.00 N ATOM 1146 CA LEU A 79 -1.141 -4.587 0.722 1.00 0.00 C ATOM 1147 C LEU A 79 -1.276 -5.170 -0.686 1.00 0.00 C ATOM 1148 O LEU A 79 -0.476 -5.979 -1.113 1.00 0.00 O ATOM 1149 CB LEU A 79 -1.870 -5.490 1.720 1.00 0.00 C ATOM 1150 CG LEU A 79 -0.965 -5.759 2.924 1.00 0.00 C ATOM 1151 CD1 LEU A 79 -1.783 -5.646 4.211 1.00 0.00 C ATOM 1152 CD2 LEU A 79 -0.380 -7.168 2.813 1.00 0.00 C ATOM 0 H LEU A 79 -2.652 -3.164 1.216 1.00 0.00 H new ATOM 0 HA LEU A 79 -0.087 -4.525 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -2.795 -5.016 2.047 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -2.145 -6.430 1.242 1.00 0.00 H new ATOM 0 HG LEU A 79 -0.156 -5.029 2.943 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -1.139 -5.838 5.069 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -2.202 -4.643 4.289 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -2.591 -6.377 4.194 1.00 0.00 H new ATOM 0 HD21 LEU A 79 0.265 -7.363 3.670 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -1.190 -7.898 2.795 1.00 0.00 H new ATOM 0 HD23 LEU A 79 0.202 -7.249 1.895 1.00 0.00 H new ATOM 1164 N VAL A 80 -2.282 -4.766 -1.412 1.00 0.00 N ATOM 1165 CA VAL A 80 -2.465 -5.297 -2.793 1.00 0.00 C ATOM 1166 C VAL A 80 -1.503 -4.587 -3.748 1.00 0.00 C ATOM 1167 O VAL A 80 -1.437 -4.898 -4.920 1.00 0.00 O ATOM 1168 CB VAL A 80 -3.905 -5.050 -3.247 1.00 0.00 C ATOM 1169 CG1 VAL A 80 -4.222 -3.556 -3.150 1.00 0.00 C ATOM 1170 CG2 VAL A 80 -4.068 -5.511 -4.697 1.00 0.00 C ATOM 0 H VAL A 80 -2.985 -4.092 -1.109 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.258 -6.367 -2.799 1.00 0.00 H new ATOM 0 HB VAL A 80 -4.588 -5.609 -2.608 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -5.248 -3.380 -3.473 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -4.105 -3.226 -2.118 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -3.539 -2.997 -3.789 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -5.094 -5.335 -5.021 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -3.385 -4.951 -5.336 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -3.842 -6.575 -4.768 1.00 0.00 H new ATOM 1180 N MET A 81 -0.757 -3.634 -3.259 1.00 0.00 N ATOM 1181 CA MET A 81 0.196 -2.908 -4.144 1.00 0.00 C ATOM 1182 C MET A 81 1.520 -3.671 -4.208 1.00 0.00 C ATOM 1183 O MET A 81 2.164 -3.730 -5.238 1.00 0.00 O ATOM 1184 CB MET A 81 0.440 -1.505 -3.587 1.00 0.00 C ATOM 1185 CG MET A 81 0.321 -0.481 -4.715 1.00 0.00 C ATOM 1186 SD MET A 81 0.245 1.185 -4.014 1.00 0.00 S ATOM 1187 CE MET A 81 1.506 0.954 -2.737 1.00 0.00 C ATOM 0 H MET A 81 -0.767 -3.328 -2.286 1.00 0.00 H new ATOM 0 HA MET A 81 -0.225 -2.833 -5.146 1.00 0.00 H new ATOM 0 HB2 MET A 81 -0.283 -1.283 -2.802 1.00 0.00 H new ATOM 0 HB3 MET A 81 1.430 -1.449 -3.134 1.00 0.00 H new ATOM 0 HG2 MET A 81 1.174 -0.565 -5.388 1.00 0.00 H new ATOM 0 HG3 MET A 81 -0.573 -0.679 -5.307 1.00 0.00 H new ATOM 0 HE1 MET A 81 1.701 1.905 -2.242 1.00 0.00 H new ATOM 0 HE2 MET A 81 1.153 0.229 -2.004 1.00 0.00 H new ATOM 0 HE3 MET A 81 2.425 0.588 -3.195 1.00 0.00 H new ATOM 1197 N MET A 82 1.936 -4.253 -3.117 1.00 0.00 N ATOM 1198 CA MET A 82 3.221 -5.009 -3.119 1.00 0.00 C ATOM 1199 C MET A 82 3.004 -6.389 -3.745 1.00 0.00 C ATOM 1200 O MET A 82 3.794 -6.848 -4.545 1.00 0.00 O ATOM 1201 CB MET A 82 3.720 -5.171 -1.682 1.00 0.00 C ATOM 1202 CG MET A 82 4.189 -3.817 -1.147 1.00 0.00 C ATOM 1203 SD MET A 82 5.800 -4.010 -0.345 1.00 0.00 S ATOM 1204 CE MET A 82 5.546 -2.791 0.968 1.00 0.00 C ATOM 0 H MET A 82 1.442 -4.238 -2.225 1.00 0.00 H new ATOM 0 HA MET A 82 3.962 -4.461 -3.701 1.00 0.00 H new ATOM 0 HB2 MET A 82 2.923 -5.566 -1.052 1.00 0.00 H new ATOM 0 HB3 MET A 82 4.539 -5.890 -1.649 1.00 0.00 H new ATOM 0 HG2 MET A 82 4.261 -3.097 -1.962 1.00 0.00 H new ATOM 0 HG3 MET A 82 3.462 -3.423 -0.437 1.00 0.00 H new ATOM 0 HE1 MET A 82 6.435 -2.743 1.597 1.00 0.00 H new ATOM 0 HE2 MET A 82 5.362 -1.812 0.525 1.00 0.00 H new ATOM 0 HE3 MET A 82 4.688 -3.082 1.574 1.00 0.00 H new ATOM 1214 N VAL A 83 1.939 -7.055 -3.386 1.00 0.00 N ATOM 1215 CA VAL A 83 1.675 -8.405 -3.961 1.00 0.00 C ATOM 1216 C VAL A 83 1.502 -8.291 -5.477 1.00 0.00 C ATOM 1217 O VAL A 83 1.764 -9.222 -6.214 1.00 0.00 O ATOM 1218 CB VAL A 83 0.398 -8.981 -3.347 1.00 0.00 C ATOM 1219 CG1 VAL A 83 0.115 -10.357 -3.953 1.00 0.00 C ATOM 1220 CG2 VAL A 83 0.577 -9.116 -1.834 1.00 0.00 C ATOM 0 H VAL A 83 1.241 -6.723 -2.720 1.00 0.00 H new ATOM 0 HA VAL A 83 2.515 -9.063 -3.739 1.00 0.00 H new ATOM 0 HB VAL A 83 -0.439 -8.314 -3.556 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -0.795 -10.767 -3.515 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -0.013 -10.260 -5.031 1.00 0.00 H new ATOM 0 HG13 VAL A 83 0.951 -11.025 -3.745 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -0.332 -9.526 -1.395 1.00 0.00 H new ATOM 0 HG22 VAL A 83 1.414 -9.783 -1.625 1.00 0.00 H new ATOM 0 HG23 VAL A 83 0.778 -8.135 -1.402 1.00 0.00 H new ATOM 1230 N ARG A 84 1.058 -7.160 -5.950 1.00 0.00 N ATOM 1231 CA ARG A 84 0.864 -6.988 -7.417 1.00 0.00 C ATOM 1232 C ARG A 84 2.075 -7.553 -8.165 1.00 0.00 C ATOM 1233 O ARG A 84 2.132 -8.727 -8.474 1.00 0.00 O ATOM 1234 CB ARG A 84 0.708 -5.501 -7.740 1.00 0.00 C ATOM 1235 CG ARG A 84 -0.724 -5.060 -7.432 1.00 0.00 C ATOM 1236 CD ARG A 84 -1.476 -4.819 -8.743 1.00 0.00 C ATOM 1237 NE ARG A 84 -2.645 -5.740 -8.822 1.00 0.00 N ATOM 1238 CZ ARG A 84 -3.096 -6.122 -9.986 1.00 0.00 C ATOM 1239 NH1 ARG A 84 -2.383 -6.919 -10.733 1.00 0.00 N ATOM 1240 NH2 ARG A 84 -4.262 -5.706 -10.401 1.00 0.00 N ATOM 0 H ARG A 84 0.821 -6.346 -5.383 1.00 0.00 H new ATOM 0 HA ARG A 84 -0.033 -7.522 -7.729 1.00 0.00 H new ATOM 0 HB2 ARG A 84 1.415 -4.914 -7.153 1.00 0.00 H new ATOM 0 HB3 ARG A 84 0.938 -5.320 -8.790 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -1.233 -5.824 -6.844 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -0.715 -4.150 -6.833 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -1.811 -3.783 -8.797 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -0.812 -4.984 -9.591 1.00 0.00 H new ATOM 0 HE ARG A 84 -3.092 -6.072 -7.967 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -1.473 -7.244 -10.408 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -2.736 -7.217 -11.642 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -4.819 -5.083 -9.816 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -4.616 -6.004 -11.310 1.00 0.00 H new ATOM 1254 N GLN A 85 3.043 -6.730 -8.459 1.00 0.00 N ATOM 1255 CA GLN A 85 4.245 -7.227 -9.188 1.00 0.00 C ATOM 1256 C GLN A 85 5.293 -7.703 -8.182 1.00 0.00 C ATOM 1257 O GLN A 85 5.866 -6.922 -7.448 1.00 0.00 O ATOM 1258 CB GLN A 85 4.829 -6.099 -10.040 1.00 0.00 C ATOM 1259 CG GLN A 85 5.347 -6.674 -11.360 1.00 0.00 C ATOM 1260 CD GLN A 85 4.961 -5.741 -12.510 1.00 0.00 C ATOM 1261 OE1 GLN A 85 4.617 -6.191 -13.585 1.00 0.00 O ATOM 1262 NE2 GLN A 85 5.006 -4.450 -12.328 1.00 0.00 N ATOM 0 H GLN A 85 3.055 -5.737 -8.227 1.00 0.00 H new ATOM 0 HA GLN A 85 3.959 -8.058 -9.833 1.00 0.00 H new ATOM 0 HB2 GLN A 85 4.068 -5.343 -10.234 1.00 0.00 H new ATOM 0 HB3 GLN A 85 5.639 -5.605 -9.503 1.00 0.00 H new ATOM 0 HG2 GLN A 85 6.430 -6.789 -11.319 1.00 0.00 H new ATOM 0 HG3 GLN A 85 4.927 -7.666 -11.526 1.00 0.00 H new ATOM 0 HE21 GLN A 85 5.295 -4.072 -11.426 1.00 0.00 H new ATOM 0 HE22 GLN A 85 4.752 -3.819 -13.088 1.00 0.00 H new