USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 436 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 9 ASN :FLIP amide:sc= 0 F(o=-0.85,f=0) USER MOD Set 1.2: A 59 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Set 2.1: A 18 GLN : amide:sc= 0 X(o=0,f=0.11) USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 5 THR OG1 : rot 150:sc= 0.86 USER MOD Set 3.2: A 23 GLN : amide:sc= 0.976 K(o=1.8,f=1) USER MOD Set 4.1: A 14 ASN : amide:sc= 0.163 K(o=0.62,f=0.094) USER MOD Set 4.2: A 16 SER OG : rot -150:sc= 0.459 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0436 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 THR OG1 : rot 69:sc= 1.21 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 172:sc= 1.24 (180deg=1.23) USER MOD Single : A 42 GLN : amide:sc= -0.584 X(o=-0.58,f=-0.15) USER MOD Single : A 44 ASN : amide:sc= 0.76 K(o=0.76,f=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc=-0.000515 USER MOD Single : A 61 GLN : amide:sc= -0.325 X(o=-0.32,f=-0.00065) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 3 -22.165 2.985 -0.839 1.00 0.00 N ATOM 34 CA GLU A 3 -20.951 2.894 -1.631 1.00 0.00 C ATOM 35 C GLU A 3 -19.984 3.943 -1.099 1.00 0.00 C ATOM 36 O GLU A 3 -20.365 5.104 -0.909 1.00 0.00 O ATOM 37 CB GLU A 3 -21.202 3.097 -3.130 1.00 0.00 C ATOM 38 CG GLU A 3 -22.484 2.443 -3.645 1.00 0.00 C ATOM 39 CD GLU A 3 -23.761 3.215 -3.313 1.00 0.00 C ATOM 40 OE1 GLU A 3 -23.720 4.466 -3.220 1.00 0.00 O ATOM 41 OE2 GLU A 3 -24.821 2.580 -3.147 1.00 0.00 O ATOM 0 HA GLU A 3 -20.537 1.890 -1.537 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -21.244 4.166 -3.338 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -20.354 2.697 -3.686 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -22.412 2.331 -4.727 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -22.560 1.440 -3.225 1.00 0.00 H new ATOM 48 N VAL A 4 -18.751 3.528 -0.838 1.00 0.00 N ATOM 49 CA VAL A 4 -17.666 4.355 -0.338 1.00 0.00 C ATOM 50 C VAL A 4 -16.535 4.336 -1.367 1.00 0.00 C ATOM 51 O VAL A 4 -16.631 3.658 -2.396 1.00 0.00 O ATOM 52 CB VAL A 4 -17.259 3.928 1.093 1.00 0.00 C ATOM 53 CG1 VAL A 4 -18.359 4.314 2.091 1.00 0.00 C ATOM 54 CG2 VAL A 4 -16.925 2.441 1.261 1.00 0.00 C ATOM 0 H VAL A 4 -18.469 2.558 -0.977 1.00 0.00 H new ATOM 0 HA VAL A 4 -17.976 5.394 -0.226 1.00 0.00 H new ATOM 0 HB VAL A 4 -16.332 4.466 1.293 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -18.063 4.009 3.095 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -18.508 5.394 2.069 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -19.289 3.814 1.819 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -16.652 2.244 2.298 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -17.795 1.840 0.994 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -16.090 2.180 0.611 1.00 0.00 H new ATOM 64 N THR A 5 -15.502 5.136 -1.126 1.00 0.00 N ATOM 65 CA THR A 5 -14.319 5.281 -1.945 1.00 0.00 C ATOM 66 C THR A 5 -13.126 5.374 -0.994 1.00 0.00 C ATOM 67 O THR A 5 -13.008 6.333 -0.225 1.00 0.00 O ATOM 68 CB THR A 5 -14.442 6.506 -2.863 1.00 0.00 C ATOM 69 OG1 THR A 5 -15.592 6.395 -3.682 1.00 0.00 O ATOM 70 CG2 THR A 5 -13.221 6.630 -3.779 1.00 0.00 C ATOM 0 H THR A 5 -15.473 5.735 -0.301 1.00 0.00 H new ATOM 0 HA THR A 5 -14.187 4.428 -2.610 1.00 0.00 H new ATOM 0 HB THR A 5 -14.514 7.385 -2.223 1.00 0.00 H new ATOM 0 HG1 THR A 5 -15.936 7.290 -3.886 1.00 0.00 H new ATOM 0 HG21 THR A 5 -13.333 7.505 -4.419 1.00 0.00 H new ATOM 0 HG22 THR A 5 -12.321 6.736 -3.173 1.00 0.00 H new ATOM 0 HG23 THR A 5 -13.138 5.737 -4.398 1.00 0.00 H new ATOM 78 N ILE A 6 -12.276 4.347 -0.986 1.00 0.00 N ATOM 79 CA ILE A 6 -11.086 4.290 -0.144 1.00 0.00 C ATOM 80 C ILE A 6 -9.893 4.506 -1.073 1.00 0.00 C ATOM 81 O ILE A 6 -9.824 3.926 -2.161 1.00 0.00 O ATOM 82 CB ILE A 6 -11.013 2.965 0.655 1.00 0.00 C ATOM 83 CG1 ILE A 6 -12.285 2.785 1.523 1.00 0.00 C ATOM 84 CG2 ILE A 6 -9.752 2.942 1.538 1.00 0.00 C ATOM 85 CD1 ILE A 6 -12.284 1.556 2.441 1.00 0.00 C ATOM 0 H ILE A 6 -12.398 3.522 -1.573 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.100 5.064 0.624 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.958 2.137 -0.051 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.415 3.676 2.137 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.150 2.724 0.862 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.714 2.005 2.094 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.866 3.027 0.909 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.782 3.778 2.237 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.217 1.522 3.004 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.190 0.652 1.839 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.444 1.619 3.133 1.00 0.00 H new ATOM 97 N LYS A 7 -8.980 5.396 -0.685 1.00 0.00 N ATOM 98 CA LYS A 7 -7.776 5.701 -1.443 1.00 0.00 C ATOM 99 C LYS A 7 -6.638 4.934 -0.796 1.00 0.00 C ATOM 100 O LYS A 7 -6.587 4.853 0.433 1.00 0.00 O ATOM 101 CB LYS A 7 -7.486 7.202 -1.372 1.00 0.00 C ATOM 102 CG LYS A 7 -6.323 7.627 -2.287 1.00 0.00 C ATOM 103 CD LYS A 7 -5.782 9.014 -1.939 1.00 0.00 C ATOM 104 CE LYS A 7 -6.880 10.078 -1.899 1.00 0.00 C ATOM 105 NZ LYS A 7 -6.330 11.391 -1.524 1.00 0.00 N ATOM 0 H LYS A 7 -9.061 5.932 0.179 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.894 5.421 -2.490 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.383 7.755 -1.651 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.251 7.474 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.518 6.896 -2.209 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.660 7.621 -3.324 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.284 8.974 -0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.029 9.301 -2.673 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.360 10.146 -2.875 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.649 9.785 -1.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.095 12.095 -1.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.893 11.328 -0.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.613 11.679 -2.220 1.00 0.00 H new ATOM 119 N ALA A 8 -5.733 4.388 -1.596 1.00 0.00 N ATOM 120 CA ALA A 8 -4.575 3.654 -1.132 1.00 0.00 C ATOM 121 C ALA A 8 -3.330 4.345 -1.665 1.00 0.00 C ATOM 122 O ALA A 8 -3.171 4.526 -2.877 1.00 0.00 O ATOM 123 CB ALA A 8 -4.618 2.192 -1.573 1.00 0.00 C ATOM 0 H ALA A 8 -5.790 4.448 -2.613 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.564 3.649 -0.042 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.732 1.675 -1.205 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.511 1.716 -1.167 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.642 2.141 -2.662 1.00 0.00 H new ATOM 129 N ASN A 9 -2.501 4.827 -0.746 1.00 0.00 N ATOM 130 CA ASN A 9 -1.243 5.480 -1.067 1.00 0.00 C ATOM 131 C ASN A 9 -0.277 4.305 -1.195 1.00 0.00 C ATOM 132 O ASN A 9 -0.221 3.490 -0.272 1.00 0.00 O ATOM 133 CB ASN A 9 -0.787 6.420 0.062 1.00 0.00 C ATOM 134 CG ASN A 9 -1.817 7.473 0.454 1.00 0.00 C ATOM 135 OD1 ASN A 9 -2.389 7.370 1.641 1.00 0.00 O flip ATOM 136 ND2 ASN A 9 -2.111 8.402 -0.295 1.00 0.00 N flip ATOM 0 H ASN A 9 -2.689 4.773 0.255 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.308 6.103 -1.959 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.543 5.823 0.940 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.130 6.922 -0.247 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.668 8.479 -1.210 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.798 9.096 -0.001 1.00 0.00 H new ATOM 143 N LEU A 10 0.441 4.169 -2.311 1.00 0.00 N ATOM 144 CA LEU A 10 1.385 3.077 -2.542 1.00 0.00 C ATOM 145 C LEU A 10 2.788 3.665 -2.584 1.00 0.00 C ATOM 146 O LEU A 10 3.167 4.329 -3.555 1.00 0.00 O ATOM 147 CB LEU A 10 1.031 2.316 -3.833 1.00 0.00 C ATOM 148 CG LEU A 10 -0.198 1.399 -3.664 1.00 0.00 C ATOM 149 CD1 LEU A 10 -0.951 1.257 -4.986 1.00 0.00 C ATOM 150 CD2 LEU A 10 0.226 0.009 -3.180 1.00 0.00 C ATOM 0 H LEU A 10 0.381 4.824 -3.090 1.00 0.00 H new ATOM 0 HA LEU A 10 1.332 2.347 -1.734 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.838 3.033 -4.631 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.887 1.717 -4.143 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.852 1.856 -2.922 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.814 0.606 -4.845 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.287 2.238 -5.321 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.290 0.825 -5.737 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.656 -0.622 -3.067 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.902 -0.439 -3.908 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.734 0.097 -2.220 1.00 0.00 H new ATOM 162 N ILE A 11 3.537 3.464 -1.503 1.00 0.00 N ATOM 163 CA ILE A 11 4.901 3.930 -1.317 1.00 0.00 C ATOM 164 C ILE A 11 5.800 2.730 -1.597 1.00 0.00 C ATOM 165 O ILE A 11 5.607 1.672 -0.991 1.00 0.00 O ATOM 166 CB ILE A 11 5.054 4.414 0.140 1.00 0.00 C ATOM 167 CG1 ILE A 11 4.319 5.742 0.444 1.00 0.00 C ATOM 168 CG2 ILE A 11 6.523 4.638 0.537 1.00 0.00 C ATOM 169 CD1 ILE A 11 2.812 5.814 0.172 1.00 0.00 C ATOM 0 H ILE A 11 3.189 2.946 -0.696 1.00 0.00 H new ATOM 0 HA ILE A 11 5.162 4.758 -1.977 1.00 0.00 H new ATOM 0 HB ILE A 11 4.606 3.604 0.715 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.479 5.978 1.496 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.800 6.529 -0.136 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.573 4.978 1.571 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.074 3.703 0.435 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.965 5.392 -0.114 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.442 6.805 0.434 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.623 5.624 -0.885 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.298 5.064 0.773 1.00 0.00 H new ATOM 181 N PHE A 12 6.776 2.885 -2.492 1.00 0.00 N ATOM 182 CA PHE A 12 7.705 1.816 -2.836 1.00 0.00 C ATOM 183 C PHE A 12 9.096 2.173 -2.320 1.00 0.00 C ATOM 184 O PHE A 12 9.505 3.337 -2.386 1.00 0.00 O ATOM 185 CB PHE A 12 7.699 1.586 -4.350 1.00 0.00 C ATOM 186 CG PHE A 12 6.322 1.339 -4.952 1.00 0.00 C ATOM 187 CD1 PHE A 12 5.464 0.368 -4.395 1.00 0.00 C ATOM 188 CD2 PHE A 12 5.902 2.054 -6.090 1.00 0.00 C ATOM 189 CE1 PHE A 12 4.203 0.124 -4.966 1.00 0.00 C ATOM 190 CE2 PHE A 12 4.649 1.799 -6.670 1.00 0.00 C ATOM 191 CZ PHE A 12 3.793 0.838 -6.107 1.00 0.00 C ATOM 0 H PHE A 12 6.942 3.756 -2.997 1.00 0.00 H new ATOM 0 HA PHE A 12 7.397 0.884 -2.363 1.00 0.00 H new ATOM 0 HB2 PHE A 12 8.143 2.454 -4.837 1.00 0.00 H new ATOM 0 HB3 PHE A 12 8.338 0.732 -4.576 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.777 -0.191 -3.526 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.549 2.804 -6.520 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.547 -0.614 -4.528 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.343 2.343 -7.551 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.825 0.648 -6.548 1.00 0.00 H new ATOM 201 N ALA A 13 9.831 1.174 -1.832 1.00 0.00 N ATOM 202 CA ALA A 13 11.182 1.314 -1.280 1.00 0.00 C ATOM 203 C ALA A 13 12.168 1.844 -2.327 1.00 0.00 C ATOM 204 O ALA A 13 13.180 2.453 -1.987 1.00 0.00 O ATOM 205 CB ALA A 13 11.660 -0.013 -0.680 1.00 0.00 C ATOM 0 H ALA A 13 9.493 0.212 -1.808 1.00 0.00 H new ATOM 0 HA ALA A 13 11.142 2.052 -0.479 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.665 0.111 -0.276 1.00 0.00 H new ATOM 0 HB2 ALA A 13 10.982 -0.316 0.118 1.00 0.00 H new ATOM 0 HB3 ALA A 13 11.673 -0.779 -1.455 1.00 0.00 H new ATOM 211 N ASN A 14 11.866 1.654 -3.615 1.00 0.00 N ATOM 212 CA ASN A 14 12.687 2.137 -4.725 1.00 0.00 C ATOM 213 C ASN A 14 12.625 3.678 -4.824 1.00 0.00 C ATOM 214 O ASN A 14 13.317 4.277 -5.642 1.00 0.00 O ATOM 215 CB ASN A 14 12.210 1.479 -6.030 1.00 0.00 C ATOM 216 CG ASN A 14 13.004 1.974 -7.234 1.00 0.00 C ATOM 217 OD1 ASN A 14 14.220 1.809 -7.309 1.00 0.00 O ATOM 218 ND2 ASN A 14 12.351 2.603 -8.187 1.00 0.00 N ATOM 0 H ASN A 14 11.031 1.152 -3.918 1.00 0.00 H new ATOM 0 HA ASN A 14 13.728 1.864 -4.549 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.309 0.397 -5.949 1.00 0.00 H new ATOM 0 HB3 ASN A 14 11.152 1.692 -6.179 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.854 2.960 -9.000 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.342 2.734 -8.113 1.00 0.00 H new ATOM 225 N GLY A 15 11.796 4.343 -4.012 1.00 0.00 N ATOM 226 CA GLY A 15 11.638 5.792 -4.014 1.00 0.00 C ATOM 227 C GLY A 15 10.564 6.243 -4.999 1.00 0.00 C ATOM 228 O GLY A 15 10.437 7.435 -5.273 1.00 0.00 O ATOM 0 H GLY A 15 11.207 3.875 -3.323 1.00 0.00 H new ATOM 0 HA2 GLY A 15 11.377 6.131 -3.011 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.588 6.261 -4.272 1.00 0.00 H new ATOM 232 N SER A 16 9.807 5.310 -5.571 1.00 0.00 N ATOM 233 CA SER A 16 8.737 5.588 -6.516 1.00 0.00 C ATOM 234 C SER A 16 7.403 5.578 -5.759 1.00 0.00 C ATOM 235 O SER A 16 7.330 5.040 -4.646 1.00 0.00 O ATOM 236 CB SER A 16 8.780 4.530 -7.626 1.00 0.00 C ATOM 237 OG SER A 16 10.103 4.318 -8.084 1.00 0.00 O ATOM 0 H SER A 16 9.927 4.315 -5.383 1.00 0.00 H new ATOM 0 HA SER A 16 8.854 6.568 -6.979 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.367 3.592 -7.254 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.151 4.847 -8.458 1.00 0.00 H new ATOM 0 HG SER A 16 10.084 4.052 -9.027 1.00 0.00 H new ATOM 243 N THR A 17 6.346 6.163 -6.323 1.00 0.00 N ATOM 244 CA THR A 17 5.032 6.191 -5.687 1.00 0.00 C ATOM 245 C THR A 17 3.931 6.056 -6.737 1.00 0.00 C ATOM 246 O THR A 17 4.121 6.373 -7.912 1.00 0.00 O ATOM 247 CB THR A 17 4.831 7.477 -4.862 1.00 0.00 C ATOM 248 OG1 THR A 17 5.049 8.625 -5.653 1.00 0.00 O ATOM 249 CG2 THR A 17 5.716 7.576 -3.618 1.00 0.00 C ATOM 0 H THR A 17 6.378 6.629 -7.230 1.00 0.00 H new ATOM 0 HA THR A 17 4.975 5.345 -5.003 1.00 0.00 H new ATOM 0 HB THR A 17 3.796 7.425 -4.523 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.914 9.428 -5.108 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.509 8.511 -3.098 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.506 6.737 -2.954 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.765 7.550 -3.914 1.00 0.00 H new ATOM 257 N GLN A 18 2.757 5.618 -6.289 1.00 0.00 N ATOM 258 CA GLN A 18 1.557 5.413 -7.086 1.00 0.00 C ATOM 259 C GLN A 18 0.362 5.603 -6.143 1.00 0.00 C ATOM 260 O GLN A 18 0.502 5.489 -4.920 1.00 0.00 O ATOM 261 CB GLN A 18 1.597 4.037 -7.773 1.00 0.00 C ATOM 262 CG GLN A 18 0.952 4.047 -9.172 1.00 0.00 C ATOM 263 CD GLN A 18 1.152 2.708 -9.887 1.00 0.00 C ATOM 264 OE1 GLN A 18 1.693 2.628 -10.988 1.00 0.00 O ATOM 265 NE2 GLN A 18 0.751 1.614 -9.266 1.00 0.00 N ATOM 0 H GLN A 18 2.613 5.385 -5.307 1.00 0.00 H new ATOM 0 HA GLN A 18 1.475 6.131 -7.902 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.633 3.709 -7.858 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.083 3.308 -7.146 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.114 4.258 -9.082 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.386 4.849 -9.769 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.302 1.682 -8.353 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.890 0.701 -9.700 1.00 0.00 H new ATOM 274 N THR A 19 -0.768 6.101 -6.632 1.00 0.00 N ATOM 275 CA THR A 19 -1.955 6.300 -5.803 1.00 0.00 C ATOM 276 C THR A 19 -3.147 5.767 -6.580 1.00 0.00 C ATOM 277 O THR A 19 -3.209 5.930 -7.801 1.00 0.00 O ATOM 278 CB THR A 19 -2.097 7.772 -5.404 1.00 0.00 C ATOM 279 OG1 THR A 19 -0.826 8.288 -5.033 1.00 0.00 O ATOM 280 CG2 THR A 19 -3.056 7.987 -4.234 1.00 0.00 C ATOM 0 H THR A 19 -0.889 6.377 -7.606 1.00 0.00 H new ATOM 0 HA THR A 19 -1.880 5.755 -4.862 1.00 0.00 H new ATOM 0 HB THR A 19 -2.504 8.290 -6.272 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.917 9.230 -4.779 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.112 9.050 -4.000 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.047 7.622 -4.504 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.694 7.443 -3.362 1.00 0.00 H new ATOM 288 N ALA A 20 -4.050 5.079 -5.887 1.00 0.00 N ATOM 289 CA ALA A 20 -5.242 4.491 -6.467 1.00 0.00 C ATOM 290 C ALA A 20 -6.425 4.677 -5.533 1.00 0.00 C ATOM 291 O ALA A 20 -6.261 4.888 -4.329 1.00 0.00 O ATOM 292 CB ALA A 20 -4.984 2.998 -6.701 1.00 0.00 C ATOM 0 H ALA A 20 -3.966 4.914 -4.884 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.474 4.980 -7.413 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.871 2.539 -7.137 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.141 2.877 -7.381 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.756 2.515 -5.751 1.00 0.00 H new ATOM 298 N GLU A 21 -7.621 4.587 -6.102 1.00 0.00 N ATOM 299 CA GLU A 21 -8.889 4.700 -5.415 1.00 0.00 C ATOM 300 C GLU A 21 -9.664 3.453 -5.796 1.00 0.00 C ATOM 301 O GLU A 21 -9.531 2.941 -6.911 1.00 0.00 O ATOM 302 CB GLU A 21 -9.680 5.952 -5.812 1.00 0.00 C ATOM 303 CG GLU A 21 -8.979 7.262 -5.443 1.00 0.00 C ATOM 304 CD GLU A 21 -7.789 7.633 -6.333 1.00 0.00 C ATOM 305 OE1 GLU A 21 -7.806 7.385 -7.559 1.00 0.00 O ATOM 306 OE2 GLU A 21 -6.872 8.313 -5.819 1.00 0.00 O ATOM 0 H GLU A 21 -7.731 4.425 -7.103 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.725 4.791 -4.341 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.856 5.934 -6.887 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -10.656 5.923 -5.328 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.709 8.071 -5.483 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.634 7.194 -4.411 1.00 0.00 H new ATOM 313 N PHE A 22 -10.488 2.987 -4.874 1.00 0.00 N ATOM 314 CA PHE A 22 -11.305 1.807 -5.028 1.00 0.00 C ATOM 315 C PHE A 22 -12.663 2.184 -4.489 1.00 0.00 C ATOM 316 O PHE A 22 -12.747 2.831 -3.440 1.00 0.00 O ATOM 317 CB PHE A 22 -10.708 0.672 -4.210 1.00 0.00 C ATOM 318 CG PHE A 22 -9.246 0.362 -4.491 1.00 0.00 C ATOM 319 CD1 PHE A 22 -8.234 1.165 -3.927 1.00 0.00 C ATOM 320 CD2 PHE A 22 -8.889 -0.777 -5.233 1.00 0.00 C ATOM 321 CE1 PHE A 22 -6.884 0.865 -4.158 1.00 0.00 C ATOM 322 CE2 PHE A 22 -7.536 -1.120 -5.389 1.00 0.00 C ATOM 323 CZ PHE A 22 -6.530 -0.286 -4.876 1.00 0.00 C ATOM 0 H PHE A 22 -10.607 3.439 -3.968 1.00 0.00 H new ATOM 0 HA PHE A 22 -11.366 1.475 -6.064 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.813 0.915 -3.153 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -11.294 -0.230 -4.390 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.499 2.014 -3.315 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.656 -1.389 -5.684 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.114 1.523 -3.782 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.268 -2.030 -5.906 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.490 -0.530 -5.033 1.00 0.00 H new ATOM 333 N GLN A 23 -13.715 1.756 -5.170 1.00 0.00 N ATOM 334 CA GLN A 23 -15.083 2.063 -4.805 1.00 0.00 C ATOM 335 C GLN A 23 -15.869 0.780 -4.568 1.00 0.00 C ATOM 336 O GLN A 23 -15.504 -0.273 -5.099 1.00 0.00 O ATOM 337 CB GLN A 23 -15.674 2.919 -5.936 1.00 0.00 C ATOM 338 CG GLN A 23 -14.769 4.104 -6.298 1.00 0.00 C ATOM 339 CD GLN A 23 -15.468 5.148 -7.150 1.00 0.00 C ATOM 340 OE1 GLN A 23 -15.613 5.003 -8.366 1.00 0.00 O ATOM 341 NE2 GLN A 23 -15.869 6.244 -6.536 1.00 0.00 N ATOM 0 H GLN A 23 -13.637 1.176 -6.005 1.00 0.00 H new ATOM 0 HA GLN A 23 -15.132 2.621 -3.870 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -15.827 2.297 -6.818 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -16.653 3.291 -5.635 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -14.410 4.572 -5.382 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.893 3.735 -6.832 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -15.738 6.341 -5.529 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -16.310 6.994 -7.068 1.00 0.00 H new ATOM 350 N GLY A 24 -16.951 0.852 -3.799 1.00 0.00 N ATOM 351 CA GLY A 24 -17.796 -0.295 -3.494 1.00 0.00 C ATOM 352 C GLY A 24 -18.155 -0.328 -2.022 1.00 0.00 C ATOM 353 O GLY A 24 -18.370 0.726 -1.421 1.00 0.00 O ATOM 0 H GLY A 24 -17.268 1.719 -3.366 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.706 -0.251 -4.093 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.279 -1.215 -3.767 1.00 0.00 H new ATOM 357 N THR A 25 -18.323 -1.527 -1.462 1.00 0.00 N ATOM 358 CA THR A 25 -18.672 -1.667 -0.053 1.00 0.00 C ATOM 359 C THR A 25 -17.434 -1.378 0.801 1.00 0.00 C ATOM 360 O THR A 25 -16.312 -1.356 0.289 1.00 0.00 O ATOM 361 CB THR A 25 -19.227 -3.081 0.210 1.00 0.00 C ATOM 362 OG1 THR A 25 -18.331 -4.070 -0.242 1.00 0.00 O ATOM 363 CG2 THR A 25 -20.555 -3.307 -0.504 1.00 0.00 C ATOM 0 H THR A 25 -18.223 -2.410 -1.963 1.00 0.00 H new ATOM 0 HA THR A 25 -19.449 -0.952 0.216 1.00 0.00 H new ATOM 0 HB THR A 25 -19.367 -3.156 1.288 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.705 -4.958 -0.062 1.00 0.00 H new ATOM 0 HG21 THR A 25 -20.914 -4.315 -0.294 1.00 0.00 H new ATOM 0 HG22 THR A 25 -21.286 -2.580 -0.150 1.00 0.00 H new ATOM 0 HG23 THR A 25 -20.415 -3.188 -1.578 1.00 0.00 H new ATOM 371 N PHE A 26 -17.626 -1.188 2.110 1.00 0.00 N ATOM 372 CA PHE A 26 -16.528 -0.927 3.036 1.00 0.00 C ATOM 373 C PHE A 26 -15.528 -2.087 2.969 1.00 0.00 C ATOM 374 O PHE A 26 -14.327 -1.887 2.794 1.00 0.00 O ATOM 375 CB PHE A 26 -17.086 -0.764 4.460 1.00 0.00 C ATOM 376 CG PHE A 26 -16.003 -0.738 5.521 1.00 0.00 C ATOM 377 CD1 PHE A 26 -15.357 0.470 5.833 1.00 0.00 C ATOM 378 CD2 PHE A 26 -15.586 -1.932 6.141 1.00 0.00 C ATOM 379 CE1 PHE A 26 -14.285 0.482 6.741 1.00 0.00 C ATOM 380 CE2 PHE A 26 -14.504 -1.923 7.036 1.00 0.00 C ATOM 381 CZ PHE A 26 -13.850 -0.716 7.332 1.00 0.00 C ATOM 0 H PHE A 26 -18.545 -1.211 2.553 1.00 0.00 H new ATOM 0 HA PHE A 26 -16.014 -0.006 2.761 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -17.663 0.159 4.515 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.774 -1.583 4.671 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -15.685 1.391 5.374 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -16.100 -2.857 5.927 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -13.795 1.413 6.985 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -14.175 -2.843 7.496 1.00 0.00 H new ATOM 0 HZ PHE A 26 -13.013 -0.709 8.014 1.00 0.00 H new ATOM 391 N GLU A 27 -16.046 -3.307 3.098 1.00 0.00 N ATOM 392 CA GLU A 27 -15.283 -4.544 3.071 1.00 0.00 C ATOM 393 C GLU A 27 -14.571 -4.734 1.733 1.00 0.00 C ATOM 394 O GLU A 27 -13.372 -5.019 1.730 1.00 0.00 O ATOM 395 CB GLU A 27 -16.208 -5.718 3.426 1.00 0.00 C ATOM 396 CG GLU A 27 -17.424 -5.871 2.498 1.00 0.00 C ATOM 397 CD GLU A 27 -18.481 -6.773 3.117 1.00 0.00 C ATOM 398 OE1 GLU A 27 -19.194 -6.290 4.031 1.00 0.00 O ATOM 399 OE2 GLU A 27 -18.639 -7.928 2.671 1.00 0.00 O ATOM 0 H GLU A 27 -17.046 -3.462 3.229 1.00 0.00 H new ATOM 0 HA GLU A 27 -14.492 -4.499 3.820 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -15.629 -6.641 3.401 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -16.561 -5.590 4.449 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -17.854 -4.890 2.294 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -17.105 -6.285 1.541 1.00 0.00 H new ATOM 406 N GLN A 28 -15.270 -4.537 0.607 1.00 0.00 N ATOM 407 CA GLN A 28 -14.673 -4.701 -0.708 1.00 0.00 C ATOM 408 C GLN A 28 -13.540 -3.693 -0.872 1.00 0.00 C ATOM 409 O GLN A 28 -12.418 -4.106 -1.148 1.00 0.00 O ATOM 410 CB GLN A 28 -15.723 -4.582 -1.823 1.00 0.00 C ATOM 411 CG GLN A 28 -15.089 -4.960 -3.162 1.00 0.00 C ATOM 412 CD GLN A 28 -16.027 -4.804 -4.347 1.00 0.00 C ATOM 413 OE1 GLN A 28 -16.607 -5.773 -4.836 1.00 0.00 O ATOM 414 NE2 GLN A 28 -16.140 -3.591 -4.850 1.00 0.00 N ATOM 0 H GLN A 28 -16.252 -4.263 0.590 1.00 0.00 H new ATOM 0 HA GLN A 28 -14.258 -5.705 -0.792 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -16.569 -5.236 -1.612 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -16.110 -3.564 -1.866 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -14.207 -4.341 -3.324 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -14.748 -5.994 -3.113 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -15.644 -2.811 -4.418 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -16.723 -3.432 -5.671 1.00 0.00 H new ATOM 423 N ALA A 29 -13.807 -2.397 -0.669 1.00 0.00 N ATOM 424 CA ALA A 29 -12.804 -1.349 -0.795 1.00 0.00 C ATOM 425 C ALA A 29 -11.604 -1.617 0.131 1.00 0.00 C ATOM 426 O ALA A 29 -10.498 -1.132 -0.122 1.00 0.00 O ATOM 427 CB ALA A 29 -13.455 0.017 -0.565 1.00 0.00 C ATOM 0 H ALA A 29 -14.731 -2.051 -0.412 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.400 -1.347 -1.807 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.702 0.799 -0.660 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.239 0.176 -1.306 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.888 0.050 0.435 1.00 0.00 H new ATOM 433 N THR A 30 -11.811 -2.265 1.273 1.00 0.00 N ATOM 434 CA THR A 30 -10.718 -2.619 2.160 1.00 0.00 C ATOM 435 C THR A 30 -9.883 -3.753 1.517 1.00 0.00 C ATOM 436 O THR A 30 -8.676 -3.617 1.322 1.00 0.00 O ATOM 437 CB THR A 30 -11.275 -2.941 3.558 1.00 0.00 C ATOM 438 OG1 THR A 30 -11.973 -1.813 4.059 1.00 0.00 O ATOM 439 CG2 THR A 30 -10.176 -3.284 4.564 1.00 0.00 C ATOM 0 H THR A 30 -12.731 -2.555 1.603 1.00 0.00 H new ATOM 0 HA THR A 30 -10.030 -1.785 2.301 1.00 0.00 H new ATOM 0 HB THR A 30 -11.928 -3.806 3.444 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.794 -1.680 3.541 1.00 0.00 H new ATOM 0 HG21 THR A 30 -10.625 -3.502 5.533 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.623 -4.156 4.215 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.495 -2.438 4.662 1.00 0.00 H new ATOM 447 N SER A 31 -10.524 -4.875 1.162 1.00 0.00 N ATOM 448 CA SER A 31 -9.871 -6.052 0.593 1.00 0.00 C ATOM 449 C SER A 31 -9.257 -5.885 -0.799 1.00 0.00 C ATOM 450 O SER A 31 -8.188 -6.451 -1.040 1.00 0.00 O ATOM 451 CB SER A 31 -10.893 -7.197 0.577 1.00 0.00 C ATOM 452 OG SER A 31 -10.258 -8.456 0.741 1.00 0.00 O ATOM 0 H SER A 31 -11.532 -4.988 1.266 1.00 0.00 H new ATOM 0 HA SER A 31 -9.013 -6.255 1.233 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.622 -7.048 1.374 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.442 -7.184 -0.364 1.00 0.00 H new ATOM 0 HG SER A 31 -10.933 -9.167 0.728 1.00 0.00 H new ATOM 458 N GLU A 32 -9.854 -5.113 -1.703 1.00 0.00 N ATOM 459 CA GLU A 32 -9.317 -4.913 -3.051 1.00 0.00 C ATOM 460 C GLU A 32 -8.004 -4.120 -2.965 1.00 0.00 C ATOM 461 O GLU A 32 -7.102 -4.318 -3.775 1.00 0.00 O ATOM 462 CB GLU A 32 -10.379 -4.229 -3.935 1.00 0.00 C ATOM 463 CG GLU A 32 -11.148 -5.184 -4.846 1.00 0.00 C ATOM 464 CD GLU A 32 -10.486 -5.274 -6.216 1.00 0.00 C ATOM 465 OE1 GLU A 32 -9.482 -5.997 -6.377 1.00 0.00 O ATOM 466 OE2 GLU A 32 -10.961 -4.595 -7.163 1.00 0.00 O ATOM 0 H GLU A 32 -10.722 -4.608 -1.525 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.084 -5.869 -3.519 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.089 -3.708 -3.293 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.891 -3.473 -4.550 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.189 -6.174 -4.391 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.177 -4.840 -4.956 1.00 0.00 H new ATOM 473 N ALA A 33 -7.857 -3.258 -1.951 1.00 0.00 N ATOM 474 CA ALA A 33 -6.654 -2.465 -1.745 1.00 0.00 C ATOM 475 C ALA A 33 -5.519 -3.413 -1.350 1.00 0.00 C ATOM 476 O ALA A 33 -4.383 -3.259 -1.805 1.00 0.00 O ATOM 477 CB ALA A 33 -6.912 -1.393 -0.680 1.00 0.00 C ATOM 0 H ALA A 33 -8.579 -3.095 -1.249 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.369 -1.942 -2.658 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -6.008 -0.803 -0.531 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.721 -0.740 -1.009 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.192 -1.872 0.258 1.00 0.00 H new ATOM 483 N TYR A 34 -5.831 -4.425 -0.533 1.00 0.00 N ATOM 484 CA TYR A 34 -4.846 -5.405 -0.107 1.00 0.00 C ATOM 485 C TYR A 34 -4.525 -6.337 -1.282 1.00 0.00 C ATOM 486 O TYR A 34 -3.370 -6.726 -1.436 1.00 0.00 O ATOM 487 CB TYR A 34 -5.428 -6.221 1.061 1.00 0.00 C ATOM 488 CG TYR A 34 -5.802 -5.473 2.332 1.00 0.00 C ATOM 489 CD1 TYR A 34 -5.114 -4.313 2.742 1.00 0.00 C ATOM 490 CD2 TYR A 34 -6.843 -5.979 3.136 1.00 0.00 C ATOM 491 CE1 TYR A 34 -5.471 -3.665 3.938 1.00 0.00 C ATOM 492 CE2 TYR A 34 -7.197 -5.342 4.336 1.00 0.00 C ATOM 493 CZ TYR A 34 -6.509 -4.181 4.743 1.00 0.00 C ATOM 494 OH TYR A 34 -6.820 -3.601 5.934 1.00 0.00 O ATOM 0 H TYR A 34 -6.766 -4.581 -0.156 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.933 -4.905 0.217 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -6.319 -6.734 0.700 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -4.703 -6.990 1.326 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.311 -3.921 2.136 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -7.374 -6.867 2.826 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.949 -2.770 4.241 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -7.994 -5.741 4.946 1.00 0.00 H new ATOM 0 HH TYR A 34 -7.561 -4.088 6.352 1.00 0.00 H new ATOM 504 N ALA A 35 -5.493 -6.608 -2.171 1.00 0.00 N ATOM 505 CA ALA A 35 -5.298 -7.466 -3.337 1.00 0.00 C ATOM 506 C ALA A 35 -4.320 -6.783 -4.289 1.00 0.00 C ATOM 507 O ALA A 35 -3.379 -7.414 -4.772 1.00 0.00 O ATOM 508 CB ALA A 35 -6.634 -7.756 -4.032 1.00 0.00 C ATOM 0 H ALA A 35 -6.438 -6.232 -2.095 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.886 -8.424 -3.021 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.463 -8.397 -4.897 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.305 -8.259 -3.335 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.085 -6.819 -4.358 1.00 0.00 H new ATOM 514 N TYR A 36 -4.515 -5.483 -4.516 1.00 0.00 N ATOM 515 CA TYR A 36 -3.673 -4.670 -5.376 1.00 0.00 C ATOM 516 C TYR A 36 -2.235 -4.710 -4.853 1.00 0.00 C ATOM 517 O TYR A 36 -1.302 -4.889 -5.628 1.00 0.00 O ATOM 518 CB TYR A 36 -4.242 -3.243 -5.399 1.00 0.00 C ATOM 519 CG TYR A 36 -3.676 -2.320 -6.461 1.00 0.00 C ATOM 520 CD1 TYR A 36 -2.314 -1.957 -6.448 1.00 0.00 C ATOM 521 CD2 TYR A 36 -4.530 -1.778 -7.442 1.00 0.00 C ATOM 522 CE1 TYR A 36 -1.797 -1.115 -7.442 1.00 0.00 C ATOM 523 CE2 TYR A 36 -4.030 -0.889 -8.405 1.00 0.00 C ATOM 524 CZ TYR A 36 -2.652 -0.586 -8.426 1.00 0.00 C ATOM 525 OH TYR A 36 -2.136 0.242 -9.364 1.00 0.00 O ATOM 0 H TYR A 36 -5.282 -4.960 -4.094 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.661 -5.051 -6.397 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.321 -3.305 -5.538 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -4.072 -2.789 -4.423 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.666 -2.329 -5.668 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.576 -2.049 -7.453 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.745 -0.873 -7.453 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -4.696 -0.439 -9.126 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.847 0.526 -9.976 1.00 0.00 H new ATOM 535 N ALA A 37 -2.020 -4.548 -3.544 1.00 0.00 N ATOM 536 CA ALA A 37 -0.671 -4.588 -2.989 1.00 0.00 C ATOM 537 C ALA A 37 -0.047 -5.988 -3.114 1.00 0.00 C ATOM 538 O ALA A 37 1.169 -6.120 -3.268 1.00 0.00 O ATOM 539 CB ALA A 37 -0.726 -4.143 -1.529 1.00 0.00 C ATOM 0 H ALA A 37 -2.758 -4.390 -2.857 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.034 -3.909 -3.556 1.00 0.00 H new ATOM 0 HB1 ALA A 37 0.277 -4.169 -1.103 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.118 -3.128 -1.473 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.376 -4.815 -0.968 1.00 0.00 H new ATOM 545 N ASP A 38 -0.869 -7.034 -3.092 1.00 0.00 N ATOM 546 CA ASP A 38 -0.452 -8.431 -3.180 1.00 0.00 C ATOM 547 C ASP A 38 0.235 -8.777 -4.500 1.00 0.00 C ATOM 548 O ASP A 38 1.208 -9.523 -4.483 1.00 0.00 O ATOM 549 CB ASP A 38 -1.665 -9.352 -2.977 1.00 0.00 C ATOM 550 CG ASP A 38 -1.330 -10.657 -2.263 1.00 0.00 C ATOM 551 OD1 ASP A 38 -0.592 -10.631 -1.249 1.00 0.00 O ATOM 552 OD2 ASP A 38 -2.012 -11.673 -2.527 1.00 0.00 O ATOM 0 H ASP A 38 -1.880 -6.928 -3.009 1.00 0.00 H new ATOM 0 HA ASP A 38 0.283 -8.585 -2.390 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.423 -8.819 -2.404 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.103 -9.581 -3.949 1.00 0.00 H new ATOM 557 N THR A 39 -0.200 -8.206 -5.631 1.00 0.00 N ATOM 558 CA THR A 39 0.413 -8.517 -6.926 1.00 0.00 C ATOM 559 C THR A 39 1.857 -7.989 -6.983 1.00 0.00 C ATOM 560 O THR A 39 2.730 -8.619 -7.581 1.00 0.00 O ATOM 561 CB THR A 39 -0.504 -8.012 -8.069 1.00 0.00 C ATOM 562 OG1 THR A 39 -0.252 -8.630 -9.313 1.00 0.00 O ATOM 563 CG2 THR A 39 -0.417 -6.517 -8.368 1.00 0.00 C ATOM 0 H THR A 39 -0.966 -7.534 -5.675 1.00 0.00 H new ATOM 0 HA THR A 39 0.500 -9.595 -7.059 1.00 0.00 H new ATOM 0 HB THR A 39 -1.484 -8.267 -7.667 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.864 -8.268 -9.988 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.097 -6.269 -9.183 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.694 -5.951 -7.478 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.603 -6.262 -8.657 1.00 0.00 H new ATOM 571 N LEU A 40 2.128 -6.856 -6.324 1.00 0.00 N ATOM 572 CA LEU A 40 3.439 -6.208 -6.286 1.00 0.00 C ATOM 573 C LEU A 40 4.350 -6.775 -5.193 1.00 0.00 C ATOM 574 O LEU A 40 5.528 -6.419 -5.127 1.00 0.00 O ATOM 575 CB LEU A 40 3.245 -4.697 -6.063 1.00 0.00 C ATOM 576 CG LEU A 40 2.442 -3.995 -7.177 1.00 0.00 C ATOM 577 CD1 LEU A 40 1.998 -2.607 -6.711 1.00 0.00 C ATOM 578 CD2 LEU A 40 3.250 -3.883 -8.475 1.00 0.00 C ATOM 0 H LEU A 40 1.420 -6.353 -5.789 1.00 0.00 H new ATOM 0 HA LEU A 40 3.929 -6.401 -7.240 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.737 -4.543 -5.111 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.224 -4.224 -5.982 1.00 0.00 H new ATOM 0 HG LEU A 40 1.563 -4.604 -7.386 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.432 -2.120 -7.505 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.370 -2.704 -5.825 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.875 -2.006 -6.470 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.650 -3.383 -9.235 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.156 -3.306 -8.291 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.519 -4.880 -8.823 1.00 0.00 H new ATOM 590 N LYS A 41 3.836 -7.654 -4.333 1.00 0.00 N ATOM 591 CA LYS A 41 4.545 -8.275 -3.221 1.00 0.00 C ATOM 592 C LYS A 41 5.689 -9.197 -3.649 1.00 0.00 C ATOM 593 O LYS A 41 6.398 -9.702 -2.781 1.00 0.00 O ATOM 594 CB LYS A 41 3.494 -9.041 -2.403 1.00 0.00 C ATOM 595 CG LYS A 41 3.862 -9.306 -0.936 1.00 0.00 C ATOM 596 CD LYS A 41 2.737 -10.052 -0.217 1.00 0.00 C ATOM 597 CE LYS A 41 2.656 -11.488 -0.733 1.00 0.00 C ATOM 598 NZ LYS A 41 1.459 -12.181 -0.225 1.00 0.00 N ATOM 0 H LYS A 41 2.867 -7.966 -4.398 1.00 0.00 H new ATOM 0 HA LYS A 41 5.032 -7.497 -2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.559 -8.481 -2.429 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.306 -9.998 -2.891 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.781 -9.891 -0.887 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.059 -8.361 -0.430 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.917 -10.052 0.858 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.787 -9.543 -0.381 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.639 -11.483 -1.823 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.549 -12.035 -0.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.364 -13.102 -0.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.552 -12.328 0.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.616 -11.604 -0.417 1.00 0.00 H new ATOM 612 N GLN A 42 5.877 -9.488 -4.938 1.00 0.00 N ATOM 613 CA GLN A 42 6.964 -10.362 -5.358 1.00 0.00 C ATOM 614 C GLN A 42 8.250 -9.561 -5.444 1.00 0.00 C ATOM 615 O GLN A 42 9.212 -9.877 -4.754 1.00 0.00 O ATOM 616 CB GLN A 42 6.620 -11.064 -6.677 1.00 0.00 C ATOM 617 CG GLN A 42 7.449 -12.327 -6.943 1.00 0.00 C ATOM 618 CD GLN A 42 8.805 -12.122 -7.628 1.00 0.00 C ATOM 619 OE1 GLN A 42 8.962 -12.463 -8.802 1.00 0.00 O ATOM 620 NE2 GLN A 42 9.811 -11.634 -6.926 1.00 0.00 N ATOM 0 H GLN A 42 5.296 -9.134 -5.698 1.00 0.00 H new ATOM 0 HA GLN A 42 7.109 -11.150 -4.619 1.00 0.00 H new ATOM 0 HB2 GLN A 42 5.563 -11.330 -6.671 1.00 0.00 H new ATOM 0 HB3 GLN A 42 6.768 -10.364 -7.499 1.00 0.00 H new ATOM 0 HG2 GLN A 42 7.620 -12.830 -5.991 1.00 0.00 H new ATOM 0 HG3 GLN A 42 6.854 -13.002 -7.558 1.00 0.00 H new ATOM 0 HE21 GLN A 42 9.668 -11.355 -5.955 1.00 0.00 H new ATOM 0 HE22 GLN A 42 10.731 -11.535 -7.354 1.00 0.00 H new ATOM 629 N ASP A 43 8.269 -8.550 -6.306 1.00 0.00 N ATOM 630 CA ASP A 43 9.413 -7.683 -6.554 1.00 0.00 C ATOM 631 C ASP A 43 9.624 -6.659 -5.445 1.00 0.00 C ATOM 632 O ASP A 43 10.703 -6.079 -5.338 1.00 0.00 O ATOM 633 CB ASP A 43 9.171 -6.970 -7.887 1.00 0.00 C ATOM 634 CG ASP A 43 10.349 -6.103 -8.318 1.00 0.00 C ATOM 635 OD1 ASP A 43 11.492 -6.604 -8.374 1.00 0.00 O ATOM 636 OD2 ASP A 43 10.096 -4.957 -8.746 1.00 0.00 O ATOM 0 H ASP A 43 7.457 -8.304 -6.872 1.00 0.00 H new ATOM 0 HA ASP A 43 10.317 -8.292 -6.585 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.971 -7.713 -8.659 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.280 -6.348 -7.804 1.00 0.00 H new ATOM 641 N ASN A 44 8.616 -6.435 -4.597 1.00 0.00 N ATOM 642 CA ASN A 44 8.701 -5.468 -3.505 1.00 0.00 C ATOM 643 C ASN A 44 8.707 -6.121 -2.133 1.00 0.00 C ATOM 644 O ASN A 44 9.061 -5.444 -1.169 1.00 0.00 O ATOM 645 CB ASN A 44 7.591 -4.423 -3.619 1.00 0.00 C ATOM 646 CG ASN A 44 7.711 -3.667 -4.927 1.00 0.00 C ATOM 647 OD1 ASN A 44 8.570 -2.798 -5.061 1.00 0.00 O ATOM 648 ND2 ASN A 44 6.929 -4.044 -5.920 1.00 0.00 N ATOM 0 H ASN A 44 7.720 -6.920 -4.650 1.00 0.00 H new ATOM 0 HA ASN A 44 9.663 -4.965 -3.605 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.617 -4.909 -3.560 1.00 0.00 H new ATOM 0 HB3 ASN A 44 7.650 -3.727 -2.782 1.00 0.00 H new ATOM 0 HD21 ASN A 44 7.026 -3.611 -6.838 1.00 0.00 H new ATOM 0 HD22 ASN A 44 6.227 -4.769 -5.770 1.00 0.00 H new ATOM 655 N GLY A 45 8.401 -7.415 -2.034 1.00 0.00 N ATOM 656 CA GLY A 45 8.393 -8.120 -0.765 1.00 0.00 C ATOM 657 C GLY A 45 7.156 -7.765 0.044 1.00 0.00 C ATOM 658 O GLY A 45 6.197 -7.200 -0.488 1.00 0.00 O ATOM 0 H GLY A 45 8.153 -7.998 -2.834 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.421 -9.195 -0.941 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.289 -7.867 -0.198 1.00 0.00 H new ATOM 662 N GLU A 46 7.174 -8.145 1.321 1.00 0.00 N ATOM 663 CA GLU A 46 6.083 -7.906 2.246 1.00 0.00 C ATOM 664 C GLU A 46 5.745 -6.416 2.368 1.00 0.00 C ATOM 665 O GLU A 46 6.542 -5.523 2.059 1.00 0.00 O ATOM 666 CB GLU A 46 6.406 -8.493 3.636 1.00 0.00 C ATOM 667 CG GLU A 46 7.403 -7.688 4.504 1.00 0.00 C ATOM 668 CD GLU A 46 7.645 -8.280 5.903 1.00 0.00 C ATOM 669 OE1 GLU A 46 7.246 -9.437 6.172 1.00 0.00 O ATOM 670 OE2 GLU A 46 8.242 -7.589 6.769 1.00 0.00 O ATOM 0 H GLU A 46 7.963 -8.635 1.742 1.00 0.00 H new ATOM 0 HA GLU A 46 5.206 -8.411 1.841 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.473 -8.594 4.190 1.00 0.00 H new ATOM 0 HB3 GLU A 46 6.805 -9.498 3.499 1.00 0.00 H new ATOM 0 HG2 GLU A 46 8.356 -7.626 3.979 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.032 -6.669 4.613 1.00 0.00 H new ATOM 677 N TRP A 47 4.553 -6.160 2.888 1.00 0.00 N ATOM 678 CA TRP A 47 4.003 -4.843 3.129 1.00 0.00 C ATOM 679 C TRP A 47 3.050 -4.944 4.315 1.00 0.00 C ATOM 680 O TRP A 47 2.695 -6.042 4.758 1.00 0.00 O ATOM 681 CB TRP A 47 3.286 -4.338 1.866 1.00 0.00 C ATOM 682 CG TRP A 47 2.340 -5.293 1.201 1.00 0.00 C ATOM 683 CD1 TRP A 47 2.626 -6.016 0.098 1.00 0.00 C ATOM 684 CD2 TRP A 47 0.966 -5.635 1.551 1.00 0.00 C ATOM 685 NE1 TRP A 47 1.513 -6.723 -0.299 1.00 0.00 N ATOM 686 CE2 TRP A 47 0.474 -6.566 0.590 1.00 0.00 C ATOM 687 CE3 TRP A 47 0.082 -5.249 2.578 1.00 0.00 C ATOM 688 CZ2 TRP A 47 -0.823 -7.090 0.653 1.00 0.00 C ATOM 689 CZ3 TRP A 47 -1.227 -5.763 2.652 1.00 0.00 C ATOM 690 CH2 TRP A 47 -1.669 -6.697 1.701 1.00 0.00 C ATOM 0 H TRP A 47 3.915 -6.906 3.166 1.00 0.00 H new ATOM 0 HA TRP A 47 4.790 -4.126 3.362 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.732 -3.436 2.127 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.043 -4.047 1.138 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.585 -6.037 -0.399 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.465 -7.291 -1.145 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.416 -4.544 3.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.168 -7.788 -0.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.891 -5.439 3.440 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.662 -7.114 1.777 1.00 0.00 H new ATOM 701 N THR A 48 2.651 -3.793 4.835 1.00 0.00 N ATOM 702 CA THR A 48 1.724 -3.628 5.942 1.00 0.00 C ATOM 703 C THR A 48 0.882 -2.410 5.561 1.00 0.00 C ATOM 704 O THR A 48 1.350 -1.550 4.797 1.00 0.00 O ATOM 705 CB THR A 48 2.449 -3.479 7.292 1.00 0.00 C ATOM 706 OG1 THR A 48 3.344 -2.391 7.292 1.00 0.00 O ATOM 707 CG2 THR A 48 3.220 -4.735 7.707 1.00 0.00 C ATOM 0 H THR A 48 2.985 -2.899 4.475 1.00 0.00 H new ATOM 0 HA THR A 48 1.096 -4.506 6.093 1.00 0.00 H new ATOM 0 HB THR A 48 1.652 -3.306 8.015 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.783 -2.329 8.166 1.00 0.00 H new ATOM 0 HG21 THR A 48 3.707 -4.562 8.667 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.529 -5.573 7.797 1.00 0.00 H new ATOM 0 HG23 THR A 48 3.973 -4.965 6.954 1.00 0.00 H new ATOM 715 N VAL A 49 -0.344 -2.310 6.072 1.00 0.00 N ATOM 716 CA VAL A 49 -1.219 -1.201 5.740 1.00 0.00 C ATOM 717 C VAL A 49 -1.813 -0.604 6.998 1.00 0.00 C ATOM 718 O VAL A 49 -2.439 -1.312 7.788 1.00 0.00 O ATOM 719 CB VAL A 49 -2.308 -1.644 4.746 1.00 0.00 C ATOM 720 CG1 VAL A 49 -3.154 -0.438 4.320 1.00 0.00 C ATOM 721 CG2 VAL A 49 -1.716 -2.308 3.504 1.00 0.00 C ATOM 0 H VAL A 49 -0.749 -2.988 6.718 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.632 -0.424 5.251 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.931 -2.378 5.257 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.921 -0.762 3.617 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.628 0.002 5.197 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.515 0.304 3.842 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.521 -2.604 2.831 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.057 -1.605 2.994 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.147 -3.190 3.799 1.00 0.00 H new ATOM 731 N ASP A 50 -1.581 0.689 7.194 1.00 0.00 N ATOM 732 CA ASP A 50 -2.121 1.411 8.332 1.00 0.00 C ATOM 733 C ASP A 50 -3.380 2.111 7.838 1.00 0.00 C ATOM 734 O ASP A 50 -3.443 2.541 6.679 1.00 0.00 O ATOM 735 CB ASP A 50 -1.127 2.400 8.934 1.00 0.00 C ATOM 736 CG ASP A 50 -1.338 2.501 10.447 1.00 0.00 C ATOM 737 OD1 ASP A 50 -2.495 2.432 10.922 1.00 0.00 O ATOM 738 OD2 ASP A 50 -0.319 2.602 11.170 1.00 0.00 O ATOM 0 H ASP A 50 -1.014 1.262 6.568 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.344 0.718 9.143 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.108 2.078 8.722 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.254 3.380 8.475 1.00 0.00 H new ATOM 743 N VAL A 51 -4.406 2.153 8.676 1.00 0.00 N ATOM 744 CA VAL A 51 -5.682 2.762 8.363 1.00 0.00 C ATOM 745 C VAL A 51 -5.721 4.184 8.912 1.00 0.00 C ATOM 746 O VAL A 51 -5.567 4.400 10.115 1.00 0.00 O ATOM 747 CB VAL A 51 -6.820 1.851 8.860 1.00 0.00 C ATOM 748 CG1 VAL A 51 -6.752 1.467 10.348 1.00 0.00 C ATOM 749 CG2 VAL A 51 -8.170 2.493 8.539 1.00 0.00 C ATOM 0 H VAL A 51 -4.369 1.754 9.614 1.00 0.00 H new ATOM 0 HA VAL A 51 -5.822 2.857 7.286 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.697 0.910 8.323 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.597 0.825 10.597 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.822 0.934 10.544 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -6.789 2.369 10.959 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.973 1.846 8.892 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.239 3.461 9.035 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.261 2.630 7.461 1.00 0.00 H new ATOM 759 N ALA A 52 -5.942 5.158 8.032 1.00 0.00 N ATOM 760 CA ALA A 52 -6.032 6.567 8.357 1.00 0.00 C ATOM 761 C ALA A 52 -7.348 7.130 7.812 1.00 0.00 C ATOM 762 O ALA A 52 -8.087 6.482 7.062 1.00 0.00 O ATOM 763 CB ALA A 52 -4.794 7.303 7.824 1.00 0.00 C ATOM 0 H ALA A 52 -6.067 4.973 7.037 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.043 6.713 9.437 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.866 8.362 8.071 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.897 6.884 8.281 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.739 7.186 6.742 1.00 0.00 H new ATOM 769 N ASP A 53 -7.607 8.382 8.181 1.00 0.00 N ATOM 770 CA ASP A 53 -8.780 9.176 7.836 1.00 0.00 C ATOM 771 C ASP A 53 -10.072 8.375 7.973 1.00 0.00 C ATOM 772 O ASP A 53 -10.795 8.172 7.003 1.00 0.00 O ATOM 773 CB ASP A 53 -8.655 9.833 6.454 1.00 0.00 C ATOM 774 CG ASP A 53 -9.699 10.938 6.246 1.00 0.00 C ATOM 775 OD1 ASP A 53 -10.405 11.335 7.206 1.00 0.00 O ATOM 776 OD2 ASP A 53 -9.743 11.520 5.136 1.00 0.00 O ATOM 0 H ASP A 53 -6.957 8.903 8.770 1.00 0.00 H new ATOM 0 HA ASP A 53 -8.830 9.988 8.562 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.655 10.253 6.341 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -8.771 9.074 5.680 1.00 0.00 H new ATOM 781 N GLN A 54 -10.342 7.877 9.183 1.00 0.00 N ATOM 782 CA GLN A 54 -11.536 7.103 9.536 1.00 0.00 C ATOM 783 C GLN A 54 -11.798 5.863 8.658 1.00 0.00 C ATOM 784 O GLN A 54 -12.875 5.270 8.759 1.00 0.00 O ATOM 785 CB GLN A 54 -12.770 8.034 9.553 1.00 0.00 C ATOM 786 CG GLN A 54 -12.611 9.251 10.473 1.00 0.00 C ATOM 787 CD GLN A 54 -13.729 10.270 10.285 1.00 0.00 C ATOM 788 OE1 GLN A 54 -14.909 9.977 10.459 1.00 0.00 O ATOM 789 NE2 GLN A 54 -13.398 11.501 9.919 1.00 0.00 N ATOM 0 H GLN A 54 -9.711 8.007 9.974 1.00 0.00 H new ATOM 0 HA GLN A 54 -11.345 6.698 10.530 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -12.967 8.380 8.538 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -13.642 7.462 9.870 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -12.596 8.919 11.511 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -11.651 9.728 10.277 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -12.418 11.744 9.775 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -14.123 12.205 9.782 1.00 0.00 H new ATOM 798 N GLY A 55 -10.851 5.425 7.825 1.00 0.00 N ATOM 799 CA GLY A 55 -11.035 4.278 6.946 1.00 0.00 C ATOM 800 C GLY A 55 -11.104 4.687 5.479 1.00 0.00 C ATOM 801 O GLY A 55 -11.524 3.865 4.663 1.00 0.00 O ATOM 0 H GLY A 55 -9.932 5.861 7.744 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -10.213 3.577 7.088 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -11.951 3.755 7.220 1.00 0.00 H new ATOM 805 N TYR A 56 -10.729 5.916 5.113 1.00 0.00 N ATOM 806 CA TYR A 56 -10.769 6.382 3.729 1.00 0.00 C ATOM 807 C TYR A 56 -9.362 6.599 3.148 1.00 0.00 C ATOM 808 O TYR A 56 -9.243 6.841 1.942 1.00 0.00 O ATOM 809 CB TYR A 56 -11.642 7.643 3.627 1.00 0.00 C ATOM 810 CG TYR A 56 -13.035 7.527 4.238 1.00 0.00 C ATOM 811 CD1 TYR A 56 -13.989 6.646 3.691 1.00 0.00 C ATOM 812 CD2 TYR A 56 -13.386 8.312 5.354 1.00 0.00 C ATOM 813 CE1 TYR A 56 -15.275 6.540 4.258 1.00 0.00 C ATOM 814 CE2 TYR A 56 -14.664 8.212 5.929 1.00 0.00 C ATOM 815 CZ TYR A 56 -15.619 7.326 5.385 1.00 0.00 C ATOM 816 OH TYR A 56 -16.865 7.261 5.929 1.00 0.00 O ATOM 0 H TYR A 56 -10.388 6.616 5.772 1.00 0.00 H new ATOM 0 HA TYR A 56 -11.224 5.602 3.118 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -11.119 8.467 4.112 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -11.746 7.908 2.575 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -13.733 6.047 2.830 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -12.665 8.998 5.772 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -15.998 5.860 3.833 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -14.916 8.814 6.789 1.00 0.00 H new ATOM 0 HH TYR A 56 -16.919 7.869 6.696 1.00 0.00 H new ATOM 826 N THR A 57 -8.299 6.482 3.953 1.00 0.00 N ATOM 827 CA THR A 57 -6.917 6.644 3.520 1.00 0.00 C ATOM 828 C THR A 57 -6.111 5.436 4.007 1.00 0.00 C ATOM 829 O THR A 57 -5.863 5.299 5.202 1.00 0.00 O ATOM 830 CB THR A 57 -6.332 7.962 4.062 1.00 0.00 C ATOM 831 OG1 THR A 57 -7.123 9.081 3.719 1.00 0.00 O ATOM 832 CG2 THR A 57 -4.918 8.208 3.528 1.00 0.00 C ATOM 0 H THR A 57 -8.384 6.267 4.946 1.00 0.00 H new ATOM 0 HA THR A 57 -6.869 6.694 2.432 1.00 0.00 H new ATOM 0 HB THR A 57 -6.313 7.850 5.146 1.00 0.00 H new ATOM 0 HG1 THR A 57 -6.716 9.894 4.084 1.00 0.00 H new ATOM 0 HG21 THR A 57 -4.535 9.146 3.930 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.266 7.389 3.833 1.00 0.00 H new ATOM 0 HG23 THR A 57 -4.945 8.264 2.440 1.00 0.00 H new ATOM 840 N LEU A 58 -5.733 4.536 3.101 1.00 0.00 N ATOM 841 CA LEU A 58 -4.942 3.353 3.412 1.00 0.00 C ATOM 842 C LEU A 58 -3.493 3.686 3.094 1.00 0.00 C ATOM 843 O LEU A 58 -3.175 4.112 1.979 1.00 0.00 O ATOM 844 CB LEU A 58 -5.425 2.133 2.612 1.00 0.00 C ATOM 845 CG LEU A 58 -6.744 1.544 3.146 1.00 0.00 C ATOM 846 CD1 LEU A 58 -7.170 0.367 2.263 1.00 0.00 C ATOM 847 CD2 LEU A 58 -6.624 1.073 4.599 1.00 0.00 C ATOM 0 H LEU A 58 -5.974 4.613 2.113 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.049 3.088 4.464 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.558 2.420 1.569 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.654 1.363 2.635 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.493 2.335 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.104 -0.051 2.640 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.314 0.713 1.240 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -6.396 -0.400 2.281 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.580 0.666 4.930 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -5.857 0.302 4.669 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.350 1.916 5.233 1.00 0.00 H new ATOM 859 N ASN A 59 -2.615 3.525 4.078 1.00 0.00 N ATOM 860 CA ASN A 59 -1.193 3.803 3.951 1.00 0.00 C ATOM 861 C ASN A 59 -0.486 2.488 3.639 1.00 0.00 C ATOM 862 O ASN A 59 -0.187 1.737 4.570 1.00 0.00 O ATOM 863 CB ASN A 59 -0.670 4.435 5.254 1.00 0.00 C ATOM 864 CG ASN A 59 -1.237 5.824 5.524 1.00 0.00 C ATOM 865 OD1 ASN A 59 -1.465 6.616 4.607 1.00 0.00 O ATOM 866 ND2 ASN A 59 -1.482 6.155 6.781 1.00 0.00 N ATOM 0 H ASN A 59 -2.880 3.191 5.005 1.00 0.00 H new ATOM 0 HA ASN A 59 -1.000 4.513 3.146 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -0.917 3.781 6.091 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.417 4.497 5.208 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -1.864 7.075 7.001 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.289 5.490 7.530 1.00 0.00 H new ATOM 873 N ILE A 60 -0.292 2.140 2.361 1.00 0.00 N ATOM 874 CA ILE A 60 0.360 0.895 1.955 1.00 0.00 C ATOM 875 C ILE A 60 1.853 1.156 1.796 1.00 0.00 C ATOM 876 O ILE A 60 2.283 1.894 0.904 1.00 0.00 O ATOM 877 CB ILE A 60 -0.258 0.287 0.672 1.00 0.00 C ATOM 878 CG1 ILE A 60 -1.800 0.211 0.794 1.00 0.00 C ATOM 879 CG2 ILE A 60 0.387 -1.092 0.397 1.00 0.00 C ATOM 880 CD1 ILE A 60 -2.522 -0.637 -0.257 1.00 0.00 C ATOM 0 H ILE A 60 -0.586 2.721 1.576 1.00 0.00 H new ATOM 0 HA ILE A 60 0.200 0.148 2.732 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.047 0.929 -0.183 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.046 -0.183 1.780 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.197 1.225 0.748 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.046 -1.523 -0.506 1.00 0.00 H new ATOM 0 HG22 ILE A 60 1.462 -0.970 0.262 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.200 -1.756 1.241 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.595 -0.614 -0.068 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -2.319 -0.236 -1.250 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -2.166 -1.666 -0.202 1.00 0.00 H new ATOM 892 N GLN A 61 2.649 0.523 2.655 1.00 0.00 N ATOM 893 CA GLN A 61 4.091 0.664 2.630 1.00 0.00 C ATOM 894 C GLN A 61 4.718 -0.715 2.584 1.00 0.00 C ATOM 895 O GLN A 61 4.314 -1.598 3.345 1.00 0.00 O ATOM 896 CB GLN A 61 4.568 1.444 3.852 1.00 0.00 C ATOM 897 CG GLN A 61 4.148 2.913 3.813 1.00 0.00 C ATOM 898 CD GLN A 61 4.967 3.815 4.738 1.00 0.00 C ATOM 899 OE1 GLN A 61 4.416 4.643 5.453 1.00 0.00 O ATOM 900 NE2 GLN A 61 6.288 3.708 4.734 1.00 0.00 N ATOM 0 H GLN A 61 2.306 -0.101 3.386 1.00 0.00 H new ATOM 0 HA GLN A 61 4.393 1.222 1.744 1.00 0.00 H new ATOM 0 HB2 GLN A 61 4.168 0.980 4.753 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.654 1.382 3.916 1.00 0.00 H new ATOM 0 HG2 GLN A 61 4.238 3.280 2.791 1.00 0.00 H new ATOM 0 HG3 GLN A 61 3.096 2.988 4.087 1.00 0.00 H new ATOM 0 HE21 GLN A 61 6.742 3.017 4.137 1.00 0.00 H new ATOM 0 HE22 GLN A 61 6.851 4.317 5.328 1.00 0.00 H new ATOM 909 N PHE A 62 5.681 -0.882 1.680 1.00 0.00 N ATOM 910 CA PHE A 62 6.438 -2.119 1.452 1.00 0.00 C ATOM 911 C PHE A 62 7.745 -2.101 2.258 1.00 0.00 C ATOM 912 O PHE A 62 8.287 -1.026 2.530 1.00 0.00 O ATOM 913 CB PHE A 62 6.719 -2.289 -0.050 1.00 0.00 C ATOM 914 CG PHE A 62 5.489 -2.594 -0.892 1.00 0.00 C ATOM 915 CD1 PHE A 62 4.566 -1.578 -1.206 1.00 0.00 C ATOM 916 CD2 PHE A 62 5.256 -3.900 -1.364 1.00 0.00 C ATOM 917 CE1 PHE A 62 3.426 -1.861 -1.974 1.00 0.00 C ATOM 918 CE2 PHE A 62 4.135 -4.174 -2.169 1.00 0.00 C ATOM 919 CZ PHE A 62 3.210 -3.159 -2.462 1.00 0.00 C ATOM 0 H PHE A 62 5.971 -0.128 1.057 1.00 0.00 H new ATOM 0 HA PHE A 62 5.846 -2.969 1.791 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.183 -1.377 -0.425 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.443 -3.093 -0.182 1.00 0.00 H new ATOM 0 HD1 PHE A 62 4.737 -0.572 -0.853 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.941 -4.695 -1.107 1.00 0.00 H new ATOM 0 HE1 PHE A 62 2.714 -1.078 -2.190 1.00 0.00 H new ATOM 0 HE2 PHE A 62 3.985 -5.168 -2.563 1.00 0.00 H new ATOM 0 HZ PHE A 62 2.337 -3.376 -3.060 1.00 0.00 H new ATOM 929 N ALA A 63 8.273 -3.286 2.593 1.00 0.00 N ATOM 930 CA ALA A 63 9.503 -3.464 3.371 1.00 0.00 C ATOM 931 C ALA A 63 10.674 -4.070 2.581 1.00 0.00 C ATOM 932 O ALA A 63 11.797 -4.114 3.090 1.00 0.00 O ATOM 933 CB ALA A 63 9.194 -4.316 4.605 1.00 0.00 C ATOM 0 H ALA A 63 7.843 -4.170 2.322 1.00 0.00 H new ATOM 0 HA ALA A 63 9.838 -2.467 3.658 1.00 0.00 H new ATOM 0 HB1 ALA A 63 10.104 -4.453 5.189 1.00 0.00 H new ATOM 0 HB2 ALA A 63 8.443 -3.814 5.215 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.815 -5.288 4.290 1.00 0.00 H new ATOM 939 N GLY A 64 10.456 -4.529 1.347 1.00 0.00 N ATOM 940 CA GLY A 64 11.514 -5.102 0.524 1.00 0.00 C ATOM 941 C GLY A 64 11.599 -6.622 0.603 1.00 0.00 C ATOM 942 O GLY A 64 11.082 -7.258 1.527 1.00 0.00 O ATOM 0 H GLY A 64 9.542 -4.512 0.894 1.00 0.00 H new ATOM 0 HA2 GLY A 64 11.353 -4.810 -0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.470 -4.677 0.830 1.00 0.00 H new