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 Set 1.1: A 39 THR OG1 : rot -85:sc= 0.0667 USER MOD Set 1.2: A 55 LYS NZ :NH3+ 170:sc= 0.999 (180deg=0) USER MOD Single : A 3 MET CE :methyl -157:sc= -0.839 (180deg=-2.73!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0872 K(o=-0.087,f=-0.77) USER MOD Single : A 7 GLN : amide:sc= -3.38! K(o=-3.4!,f=-2.4) 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= -0.925 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl 159:sc= -0.898 (180deg=-2.74!) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -2.32 K(o=-2.3,f=-5.3!) USER MOD Single : A 52 ASN : amide:sc= -0.358 X(o=-0.36,f=-0.073) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.877! USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot -77:sc= -0.302 USER MOD Single : A 81 MET CE :methyl 157:sc= -6.38! (180deg=-9.85!) USER MOD Single : A 82 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 85 GLN : amide:sc= -0.34 X(o=-0.34,f=0) USER MOD ----------------------------------------------------------------- ATOM 24 N MET A 3 -12.489 -4.542 -8.094 1.00 0.00 N ATOM 25 CA MET A 3 -11.551 -4.632 -6.940 1.00 0.00 C ATOM 26 C MET A 3 -12.037 -5.710 -5.967 1.00 0.00 C ATOM 27 O MET A 3 -11.495 -5.882 -4.893 1.00 0.00 O ATOM 28 CB MET A 3 -11.497 -3.282 -6.222 1.00 0.00 C ATOM 29 CG MET A 3 -11.432 -2.157 -7.257 1.00 0.00 C ATOM 30 SD MET A 3 -9.999 -2.408 -8.333 1.00 0.00 S ATOM 31 CE MET A 3 -8.783 -2.693 -7.025 1.00 0.00 C ATOM 0 HA MET A 3 -10.556 -4.893 -7.300 1.00 0.00 H new ATOM 0 HB2 MET A 3 -12.376 -3.159 -5.590 1.00 0.00 H new ATOM 0 HB3 MET A 3 -10.626 -3.240 -5.568 1.00 0.00 H new ATOM 0 HG2 MET A 3 -12.347 -2.141 -7.850 1.00 0.00 H new ATOM 0 HG3 MET A 3 -11.359 -1.192 -6.756 1.00 0.00 H new ATOM 0 HE1 MET A 3 -7.785 -2.470 -7.402 1.00 0.00 H new ATOM 0 HE2 MET A 3 -9.003 -2.046 -6.176 1.00 0.00 H new ATOM 0 HE3 MET A 3 -8.827 -3.735 -6.708 1.00 0.00 H new ATOM 41 N THR A 4 -13.057 -6.439 -6.335 1.00 0.00 N ATOM 42 CA THR A 4 -13.577 -7.504 -5.432 1.00 0.00 C ATOM 43 C THR A 4 -12.549 -8.634 -5.331 1.00 0.00 C ATOM 44 O THR A 4 -11.645 -8.592 -4.521 1.00 0.00 O ATOM 45 CB THR A 4 -14.890 -8.052 -5.995 1.00 0.00 C ATOM 46 OG1 THR A 4 -15.917 -7.084 -5.827 1.00 0.00 O ATOM 47 CG2 THR A 4 -15.268 -9.335 -5.254 1.00 0.00 C ATOM 0 H THR A 4 -13.552 -6.342 -7.222 1.00 0.00 H new ATOM 0 HA THR A 4 -13.754 -7.087 -4.440 1.00 0.00 H new ATOM 0 HB THR A 4 -14.768 -8.271 -7.056 1.00 0.00 H new ATOM 0 HG1 THR A 4 -16.758 -7.433 -6.189 1.00 0.00 H new ATOM 0 HG21 THR A 4 -16.203 -9.725 -5.655 1.00 0.00 H new ATOM 0 HG22 THR A 4 -14.480 -10.076 -5.385 1.00 0.00 H new ATOM 0 HG23 THR A 4 -15.391 -9.119 -4.193 1.00 0.00 H new ATOM 55 N ASP A 5 -12.676 -9.644 -6.150 1.00 0.00 N ATOM 56 CA ASP A 5 -11.701 -10.769 -6.096 1.00 0.00 C ATOM 57 C ASP A 5 -10.281 -10.211 -6.194 1.00 0.00 C ATOM 58 O ASP A 5 -9.322 -10.850 -5.808 1.00 0.00 O ATOM 59 CB ASP A 5 -11.955 -11.726 -7.263 1.00 0.00 C ATOM 60 CG ASP A 5 -11.213 -13.040 -7.015 1.00 0.00 C ATOM 61 OD1 ASP A 5 -10.560 -13.144 -5.990 1.00 0.00 O ATOM 62 OD2 ASP A 5 -11.311 -13.921 -7.854 1.00 0.00 O ATOM 0 H ASP A 5 -13.411 -9.738 -6.851 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.819 -11.308 -5.156 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.024 -11.914 -7.368 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.617 -11.276 -8.197 1.00 0.00 H new ATOM 67 N GLN A 6 -10.141 -9.019 -6.707 1.00 0.00 N ATOM 68 CA GLN A 6 -8.787 -8.411 -6.830 1.00 0.00 C ATOM 69 C GLN A 6 -8.080 -8.460 -5.474 1.00 0.00 C ATOM 70 O GLN A 6 -6.932 -8.846 -5.375 1.00 0.00 O ATOM 71 CB GLN A 6 -8.928 -6.956 -7.281 1.00 0.00 C ATOM 72 CG GLN A 6 -7.811 -6.614 -8.270 1.00 0.00 C ATOM 73 CD GLN A 6 -8.381 -6.570 -9.688 1.00 0.00 C ATOM 74 OE1 GLN A 6 -9.321 -7.275 -10.001 1.00 0.00 O ATOM 75 NE2 GLN A 6 -7.849 -5.766 -10.569 1.00 0.00 N ATOM 0 H GLN A 6 -10.908 -8.439 -7.047 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.201 -8.966 -7.562 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.901 -6.802 -7.748 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.880 -6.291 -6.419 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.367 -5.652 -8.015 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.016 -7.358 -8.209 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.060 -5.174 -10.308 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.222 -5.730 -11.518 1.00 0.00 H new ATOM 84 N GLN A 7 -8.756 -8.070 -4.426 1.00 0.00 N ATOM 85 CA GLN A 7 -8.124 -8.094 -3.077 1.00 0.00 C ATOM 86 C GLN A 7 -8.018 -9.540 -2.587 1.00 0.00 C ATOM 87 O GLN A 7 -7.183 -9.868 -1.766 1.00 0.00 O ATOM 88 CB GLN A 7 -8.981 -7.289 -2.098 1.00 0.00 C ATOM 89 CG GLN A 7 -9.304 -5.922 -2.705 1.00 0.00 C ATOM 90 CD GLN A 7 -10.733 -5.523 -2.331 1.00 0.00 C ATOM 91 OE1 GLN A 7 -10.971 -4.419 -1.885 1.00 0.00 O ATOM 92 NE2 GLN A 7 -11.701 -6.382 -2.497 1.00 0.00 N ATOM 0 H GLN A 7 -9.719 -7.736 -4.447 1.00 0.00 H new ATOM 0 HA GLN A 7 -7.128 -7.656 -3.136 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -9.903 -7.828 -1.878 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.452 -7.163 -1.154 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -8.599 -5.175 -2.341 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -9.197 -5.959 -3.789 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -11.501 -7.309 -2.872 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -12.658 -6.126 -2.252 1.00 0.00 H new ATOM 101 N ALA A 8 -8.858 -10.408 -3.080 1.00 0.00 N ATOM 102 CA ALA A 8 -8.807 -11.832 -2.641 1.00 0.00 C ATOM 103 C ALA A 8 -7.455 -12.440 -3.020 1.00 0.00 C ATOM 104 O ALA A 8 -6.789 -13.050 -2.207 1.00 0.00 O ATOM 105 CB ALA A 8 -9.927 -12.616 -3.326 1.00 0.00 C ATOM 0 H ALA A 8 -9.579 -10.193 -3.769 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.935 -11.881 -1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.891 -13.657 -3.006 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.891 -12.186 -3.054 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.799 -12.564 -4.407 1.00 0.00 H new ATOM 111 N GLU A 9 -7.044 -12.284 -4.249 1.00 0.00 N ATOM 112 CA GLU A 9 -5.737 -12.859 -4.677 1.00 0.00 C ATOM 113 C GLU A 9 -4.592 -12.108 -3.993 1.00 0.00 C ATOM 114 O GLU A 9 -3.501 -12.621 -3.847 1.00 0.00 O ATOM 115 CB GLU A 9 -5.597 -12.731 -6.196 1.00 0.00 C ATOM 116 CG GLU A 9 -5.499 -11.252 -6.581 1.00 0.00 C ATOM 117 CD GLU A 9 -4.837 -11.124 -7.954 1.00 0.00 C ATOM 118 OE1 GLU A 9 -3.708 -11.564 -8.087 1.00 0.00 O ATOM 119 OE2 GLU A 9 -5.472 -10.590 -8.849 1.00 0.00 O ATOM 0 H GLU A 9 -7.557 -11.783 -4.975 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.696 -13.911 -4.394 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.710 -13.265 -6.536 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.454 -13.190 -6.690 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.493 -10.804 -6.602 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.920 -10.709 -5.834 1.00 0.00 H new ATOM 126 N ALA A 10 -4.828 -10.894 -3.576 1.00 0.00 N ATOM 127 CA ALA A 10 -3.750 -10.113 -2.907 1.00 0.00 C ATOM 128 C ALA A 10 -3.590 -10.589 -1.462 1.00 0.00 C ATOM 129 O ALA A 10 -2.554 -10.411 -0.852 1.00 0.00 O ATOM 130 CB ALA A 10 -4.114 -8.627 -2.914 1.00 0.00 C ATOM 0 H ALA A 10 -5.721 -10.410 -3.670 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.813 -10.262 -3.444 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.325 -8.057 -2.424 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.224 -8.284 -3.943 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.053 -8.480 -2.380 1.00 0.00 H new ATOM 136 N ARG A 11 -4.605 -11.190 -0.907 1.00 0.00 N ATOM 137 CA ARG A 11 -4.505 -11.671 0.499 1.00 0.00 C ATOM 138 C ARG A 11 -3.980 -13.108 0.515 1.00 0.00 C ATOM 139 O ARG A 11 -3.056 -13.432 1.234 1.00 0.00 O ATOM 140 CB ARG A 11 -5.886 -11.625 1.154 1.00 0.00 C ATOM 141 CG ARG A 11 -6.080 -10.271 1.838 1.00 0.00 C ATOM 142 CD ARG A 11 -6.744 -10.476 3.201 1.00 0.00 C ATOM 143 NE ARG A 11 -7.404 -9.210 3.626 1.00 0.00 N ATOM 144 CZ ARG A 11 -7.543 -8.940 4.896 1.00 0.00 C ATOM 145 NH1 ARG A 11 -8.613 -9.332 5.533 1.00 0.00 N ATOM 146 NH2 ARG A 11 -6.613 -8.279 5.527 1.00 0.00 N ATOM 0 H ARG A 11 -5.498 -11.369 -1.365 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.819 -11.030 1.052 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.662 -11.780 0.404 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.982 -12.430 1.883 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.118 -9.773 1.962 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.697 -9.623 1.215 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.478 -11.280 3.143 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.000 -10.776 3.939 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.747 -8.554 2.925 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.340 -9.849 5.039 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.722 -9.121 6.525 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.777 -7.973 5.029 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.721 -8.068 6.519 1.00 0.00 H new ATOM 160 N ALA A 12 -4.563 -13.973 -0.268 1.00 0.00 N ATOM 161 CA ALA A 12 -4.097 -15.388 -0.293 1.00 0.00 C ATOM 162 C ALA A 12 -2.567 -15.429 -0.315 1.00 0.00 C ATOM 163 O ALA A 12 -1.942 -16.058 0.516 1.00 0.00 O ATOM 164 CB ALA A 12 -4.640 -16.081 -1.544 1.00 0.00 C ATOM 0 H ALA A 12 -5.342 -13.761 -0.892 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.459 -15.901 0.598 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.300 -17.116 -1.563 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.730 -16.058 -1.529 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.278 -15.564 -2.433 1.00 0.00 H new ATOM 170 N PHE A 13 -1.959 -14.767 -1.260 1.00 0.00 N ATOM 171 CA PHE A 13 -0.470 -14.776 -1.336 1.00 0.00 C ATOM 172 C PHE A 13 0.116 -14.045 -0.126 1.00 0.00 C ATOM 173 O PHE A 13 1.140 -14.429 0.404 1.00 0.00 O ATOM 174 CB PHE A 13 -0.020 -14.076 -2.620 1.00 0.00 C ATOM 175 CG PHE A 13 1.135 -14.835 -3.226 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.924 -16.104 -3.782 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.417 -14.275 -3.230 1.00 0.00 C ATOM 178 CE1 PHE A 13 1.995 -16.810 -4.340 1.00 0.00 C ATOM 179 CE2 PHE A 13 3.489 -14.980 -3.788 1.00 0.00 C ATOM 180 CZ PHE A 13 3.278 -16.248 -4.345 1.00 0.00 C ATOM 0 H PHE A 13 -2.428 -14.220 -1.983 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.118 -15.807 -1.339 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.847 -14.024 -3.328 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.278 -13.050 -2.403 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.065 -16.537 -3.780 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.579 -13.297 -2.802 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.833 -17.789 -4.767 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.478 -14.547 -3.789 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.104 -16.792 -4.778 1.00 0.00 H new ATOM 190 N LEU A 14 -0.518 -12.994 0.313 1.00 0.00 N ATOM 191 CA LEU A 14 0.013 -12.239 1.483 1.00 0.00 C ATOM 192 C LEU A 14 -0.524 -12.848 2.781 1.00 0.00 C ATOM 193 O LEU A 14 -1.455 -12.343 3.375 1.00 0.00 O ATOM 194 CB LEU A 14 -0.427 -10.777 1.388 1.00 0.00 C ATOM 195 CG LEU A 14 0.534 -10.010 0.478 1.00 0.00 C ATOM 196 CD1 LEU A 14 1.870 -9.811 1.197 1.00 0.00 C ATOM 197 CD2 LEU A 14 0.763 -10.805 -0.810 1.00 0.00 C ATOM 0 H LEU A 14 -1.381 -12.625 -0.087 1.00 0.00 H new ATOM 0 HA LEU A 14 1.102 -12.295 1.482 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.442 -10.717 0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.442 -10.326 2.380 1.00 0.00 H new ATOM 0 HG LEU A 14 0.104 -9.039 0.234 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.554 -9.264 0.548 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.709 -9.244 2.114 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.300 -10.782 1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.448 -10.258 -1.458 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.192 -11.777 -0.566 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.188 -10.947 -1.324 1.00 0.00 H new ATOM 209 N SER A 15 0.059 -13.927 3.229 1.00 0.00 N ATOM 210 CA SER A 15 -0.418 -14.561 4.490 1.00 0.00 C ATOM 211 C SER A 15 -0.654 -13.475 5.543 1.00 0.00 C ATOM 212 O SER A 15 -0.184 -12.363 5.417 1.00 0.00 O ATOM 213 CB SER A 15 0.636 -15.544 4.997 1.00 0.00 C ATOM 214 OG SER A 15 1.930 -14.990 4.799 1.00 0.00 O ATOM 0 H SER A 15 0.844 -14.396 2.777 1.00 0.00 H new ATOM 0 HA SER A 15 -1.349 -15.096 4.302 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.476 -15.753 6.055 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.549 -16.493 4.468 1.00 0.00 H new ATOM 0 HG SER A 15 2.608 -15.618 5.125 1.00 0.00 H new ATOM 220 N GLU A 16 -1.381 -13.787 6.581 1.00 0.00 N ATOM 221 CA GLU A 16 -1.645 -12.766 7.637 1.00 0.00 C ATOM 222 C GLU A 16 -0.346 -12.453 8.382 1.00 0.00 C ATOM 223 O GLU A 16 -0.240 -11.459 9.072 1.00 0.00 O ATOM 224 CB GLU A 16 -2.682 -13.308 8.623 1.00 0.00 C ATOM 225 CG GLU A 16 -3.969 -12.487 8.512 1.00 0.00 C ATOM 226 CD GLU A 16 -5.158 -13.337 8.963 1.00 0.00 C ATOM 227 OE1 GLU A 16 -5.053 -13.963 10.006 1.00 0.00 O ATOM 228 OE2 GLU A 16 -6.155 -13.348 8.258 1.00 0.00 O ATOM 0 H GLU A 16 -1.803 -14.701 6.744 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.025 -11.855 7.174 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.888 -14.357 8.411 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.293 -13.259 9.640 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.895 -11.591 9.128 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.114 -12.156 7.484 1.00 0.00 H new ATOM 235 N GLU A 17 0.644 -13.291 8.246 1.00 0.00 N ATOM 236 CA GLU A 17 1.936 -13.040 8.946 1.00 0.00 C ATOM 237 C GLU A 17 2.625 -11.825 8.321 1.00 0.00 C ATOM 238 O GLU A 17 3.039 -10.912 9.006 1.00 0.00 O ATOM 239 CB GLU A 17 2.840 -14.267 8.805 1.00 0.00 C ATOM 240 CG GLU A 17 3.742 -14.380 10.034 1.00 0.00 C ATOM 241 CD GLU A 17 3.683 -15.807 10.582 1.00 0.00 C ATOM 242 OE1 GLU A 17 4.088 -16.711 9.869 1.00 0.00 O ATOM 243 OE2 GLU A 17 3.232 -15.972 11.704 1.00 0.00 O ATOM 0 H GLU A 17 0.615 -14.139 7.680 1.00 0.00 H new ATOM 0 HA GLU A 17 1.746 -12.848 10.002 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.235 -15.168 8.701 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.446 -14.184 7.903 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.768 -14.123 9.770 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.423 -13.672 10.799 1.00 0.00 H new ATOM 250 N MET A 18 2.752 -11.809 7.022 1.00 0.00 N ATOM 251 CA MET A 18 3.415 -10.653 6.354 1.00 0.00 C ATOM 252 C MET A 18 2.801 -9.349 6.862 1.00 0.00 C ATOM 253 O MET A 18 3.468 -8.529 7.461 1.00 0.00 O ATOM 254 CB MET A 18 3.217 -10.758 4.840 1.00 0.00 C ATOM 255 CG MET A 18 4.548 -11.110 4.175 1.00 0.00 C ATOM 256 SD MET A 18 5.214 -9.645 3.347 1.00 0.00 S ATOM 257 CE MET A 18 6.308 -10.511 2.195 1.00 0.00 C ATOM 0 H MET A 18 2.426 -12.545 6.395 1.00 0.00 H new ATOM 0 HA MET A 18 4.481 -10.663 6.582 1.00 0.00 H new ATOM 0 HB2 MET A 18 2.472 -11.520 4.612 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.839 -9.815 4.446 1.00 0.00 H new ATOM 0 HG2 MET A 18 5.255 -11.472 4.921 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.405 -11.915 3.454 1.00 0.00 H new ATOM 0 HE1 MET A 18 6.830 -9.784 1.573 1.00 0.00 H new ATOM 0 HE2 MET A 18 7.036 -11.098 2.756 1.00 0.00 H new ATOM 0 HE3 MET A 18 5.718 -11.174 1.562 1.00 0.00 H new ATOM 267 N ILE A 19 1.533 -9.149 6.628 1.00 0.00 N ATOM 268 CA ILE A 19 0.878 -7.896 7.099 1.00 0.00 C ATOM 269 C ILE A 19 0.998 -7.801 8.621 1.00 0.00 C ATOM 270 O ILE A 19 0.898 -6.736 9.198 1.00 0.00 O ATOM 271 CB ILE A 19 -0.601 -7.916 6.708 1.00 0.00 C ATOM 272 CG1 ILE A 19 -0.738 -8.353 5.249 1.00 0.00 C ATOM 273 CG2 ILE A 19 -1.192 -6.515 6.875 1.00 0.00 C ATOM 274 CD1 ILE A 19 -1.404 -9.729 5.193 1.00 0.00 C ATOM 0 H ILE A 19 0.923 -9.798 6.132 1.00 0.00 H new ATOM 0 HA ILE A 19 1.365 -7.036 6.639 1.00 0.00 H new ATOM 0 HB ILE A 19 -1.135 -8.616 7.350 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.331 -7.626 4.694 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.243 -8.392 4.775 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.246 -6.529 6.596 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.096 -6.201 7.914 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.656 -5.815 6.233 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.503 -10.043 4.154 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.793 -10.451 5.734 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.392 -9.674 5.651 1.00 0.00 H new ATOM 286 N ALA A 20 1.211 -8.910 9.278 1.00 0.00 N ATOM 287 CA ALA A 20 1.334 -8.885 10.763 1.00 0.00 C ATOM 288 C ALA A 20 2.506 -7.988 11.168 1.00 0.00 C ATOM 289 O ALA A 20 2.380 -7.136 12.025 1.00 0.00 O ATOM 290 CB ALA A 20 1.579 -10.305 11.276 1.00 0.00 C ATOM 0 H ALA A 20 1.305 -9.831 8.850 1.00 0.00 H new ATOM 0 HA ALA A 20 0.413 -8.493 11.196 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.669 -10.289 12.362 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.743 -10.944 10.991 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.499 -10.695 10.841 1.00 0.00 H new ATOM 296 N GLU A 21 3.646 -8.170 10.558 1.00 0.00 N ATOM 297 CA GLU A 21 4.823 -7.327 10.912 1.00 0.00 C ATOM 298 C GLU A 21 4.782 -6.030 10.101 1.00 0.00 C ATOM 299 O GLU A 21 5.488 -5.083 10.389 1.00 0.00 O ATOM 300 CB GLU A 21 6.111 -8.089 10.589 1.00 0.00 C ATOM 301 CG GLU A 21 7.261 -7.529 11.429 1.00 0.00 C ATOM 302 CD GLU A 21 7.104 -7.986 12.881 1.00 0.00 C ATOM 303 OE1 GLU A 21 5.996 -8.332 13.256 1.00 0.00 O ATOM 304 OE2 GLU A 21 8.095 -7.983 13.592 1.00 0.00 O ATOM 0 H GLU A 21 3.813 -8.865 9.831 1.00 0.00 H new ATOM 0 HA GLU A 21 4.796 -7.092 11.976 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.979 -9.151 10.796 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.344 -7.998 9.528 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.216 -7.871 11.031 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.266 -6.440 11.378 1.00 0.00 H new ATOM 311 N PHE A 22 3.960 -5.979 9.089 1.00 0.00 N ATOM 312 CA PHE A 22 3.873 -4.745 8.259 1.00 0.00 C ATOM 313 C PHE A 22 2.880 -3.772 8.898 1.00 0.00 C ATOM 314 O PHE A 22 2.853 -2.599 8.580 1.00 0.00 O ATOM 315 CB PHE A 22 3.390 -5.112 6.856 1.00 0.00 C ATOM 316 CG PHE A 22 3.551 -3.922 5.940 1.00 0.00 C ATOM 317 CD1 PHE A 22 4.830 -3.489 5.574 1.00 0.00 C ATOM 318 CD2 PHE A 22 2.419 -3.255 5.456 1.00 0.00 C ATOM 319 CE1 PHE A 22 4.978 -2.386 4.724 1.00 0.00 C ATOM 320 CE2 PHE A 22 2.568 -2.153 4.606 1.00 0.00 C ATOM 321 CZ PHE A 22 3.847 -1.719 4.239 1.00 0.00 C ATOM 0 H PHE A 22 3.344 -6.740 8.801 1.00 0.00 H new ATOM 0 HA PHE A 22 4.855 -4.276 8.197 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.960 -5.958 6.473 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.345 -5.420 6.889 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.702 -4.005 5.947 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.432 -3.590 5.738 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.965 -2.050 4.443 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.695 -1.637 4.233 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.961 -0.870 3.582 1.00 0.00 H new ATOM 331 N LYS A 23 2.064 -4.250 9.795 1.00 0.00 N ATOM 332 CA LYS A 23 1.071 -3.355 10.452 1.00 0.00 C ATOM 333 C LYS A 23 1.782 -2.457 11.467 1.00 0.00 C ATOM 334 O LYS A 23 1.216 -1.508 11.971 1.00 0.00 O ATOM 335 CB LYS A 23 0.024 -4.204 11.173 1.00 0.00 C ATOM 336 CG LYS A 23 -1.233 -3.369 11.413 1.00 0.00 C ATOM 337 CD LYS A 23 -2.468 -4.178 11.016 1.00 0.00 C ATOM 338 CE LYS A 23 -2.765 -5.220 12.097 1.00 0.00 C ATOM 339 NZ LYS A 23 -3.643 -6.284 11.533 1.00 0.00 N ATOM 0 H LYS A 23 2.042 -5.222 10.102 1.00 0.00 H new ATOM 0 HA LYS A 23 0.586 -2.736 9.698 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.219 -5.084 10.577 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.422 -4.562 12.122 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.296 -3.081 12.462 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.187 -2.448 10.832 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.324 -3.516 10.889 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.301 -4.670 10.058 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.835 -5.656 12.462 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.251 -4.746 12.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.845 -6.992 12.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.535 -5.861 11.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.163 -6.742 10.733 1.00 0.00 H new ATOM 353 N ALA A 24 3.015 -2.751 11.774 1.00 0.00 N ATOM 354 CA ALA A 24 3.755 -1.915 12.761 1.00 0.00 C ATOM 355 C ALA A 24 4.203 -0.608 12.100 1.00 0.00 C ATOM 356 O ALA A 24 3.752 0.462 12.454 1.00 0.00 O ATOM 357 CB ALA A 24 4.983 -2.681 13.258 1.00 0.00 C ATOM 0 H ALA A 24 3.542 -3.533 11.385 1.00 0.00 H new ATOM 0 HA ALA A 24 3.100 -1.687 13.602 1.00 0.00 H new ATOM 0 HB1 ALA A 24 5.525 -2.070 13.980 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.665 -3.609 13.734 1.00 0.00 H new ATOM 0 HB3 ALA A 24 5.635 -2.910 12.415 1.00 0.00 H new ATOM 363 N ALA A 25 5.091 -0.685 11.146 1.00 0.00 N ATOM 364 CA ALA A 25 5.568 0.555 10.470 1.00 0.00 C ATOM 365 C ALA A 25 4.387 1.280 9.819 1.00 0.00 C ATOM 366 O ALA A 25 4.394 2.486 9.670 1.00 0.00 O ATOM 367 CB ALA A 25 6.595 0.189 9.398 1.00 0.00 C ATOM 0 H ALA A 25 5.506 -1.552 10.806 1.00 0.00 H new ATOM 0 HA ALA A 25 6.029 1.211 11.209 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.944 1.096 8.904 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.440 -0.319 9.862 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.134 -0.471 8.663 1.00 0.00 H new ATOM 373 N PHE A 26 3.374 0.558 9.426 1.00 0.00 N ATOM 374 CA PHE A 26 2.200 1.213 8.781 1.00 0.00 C ATOM 375 C PHE A 26 1.507 2.131 9.790 1.00 0.00 C ATOM 376 O PHE A 26 1.319 3.307 9.545 1.00 0.00 O ATOM 377 CB PHE A 26 1.216 0.142 8.308 1.00 0.00 C ATOM 378 CG PHE A 26 -0.030 0.804 7.769 1.00 0.00 C ATOM 379 CD1 PHE A 26 -1.089 1.110 8.631 1.00 0.00 C ATOM 380 CD2 PHE A 26 -0.126 1.110 6.406 1.00 0.00 C ATOM 381 CE1 PHE A 26 -2.243 1.724 8.131 1.00 0.00 C ATOM 382 CE2 PHE A 26 -1.281 1.724 5.906 1.00 0.00 C ATOM 383 CZ PHE A 26 -2.340 2.030 6.769 1.00 0.00 C ATOM 0 H PHE A 26 3.308 -0.455 9.523 1.00 0.00 H new ATOM 0 HA PHE A 26 2.537 1.801 7.928 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.676 -0.474 7.535 1.00 0.00 H new ATOM 0 HB3 PHE A 26 0.960 -0.521 9.134 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.016 0.872 9.682 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.691 0.873 5.740 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.059 1.962 8.797 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.355 1.961 4.855 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.232 2.502 6.384 1.00 0.00 H new ATOM 393 N ASP A 27 1.126 1.606 10.921 1.00 0.00 N ATOM 394 CA ASP A 27 0.447 2.451 11.944 1.00 0.00 C ATOM 395 C ASP A 27 1.476 3.347 12.637 1.00 0.00 C ATOM 396 O ASP A 27 1.148 4.106 13.528 1.00 0.00 O ATOM 397 CB ASP A 27 -0.225 1.549 12.982 1.00 0.00 C ATOM 398 CG ASP A 27 -1.356 2.317 13.668 1.00 0.00 C ATOM 399 OD1 ASP A 27 -1.059 3.282 14.354 1.00 0.00 O ATOM 400 OD2 ASP A 27 -2.500 1.928 13.498 1.00 0.00 O ATOM 0 H ASP A 27 1.255 0.628 11.182 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.305 3.074 11.459 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.618 0.653 12.501 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.506 1.219 13.721 1.00 0.00 H new ATOM 405 N MET A 28 2.718 3.266 12.242 1.00 0.00 N ATOM 406 CA MET A 28 3.760 4.115 12.885 1.00 0.00 C ATOM 407 C MET A 28 3.290 5.570 12.910 1.00 0.00 C ATOM 408 O MET A 28 3.027 6.129 13.957 1.00 0.00 O ATOM 409 CB MET A 28 5.064 4.017 12.090 1.00 0.00 C ATOM 410 CG MET A 28 6.045 5.077 12.592 1.00 0.00 C ATOM 411 SD MET A 28 7.548 5.035 11.585 1.00 0.00 S ATOM 412 CE MET A 28 8.273 6.575 12.199 1.00 0.00 C ATOM 0 H MET A 28 3.055 2.649 11.503 1.00 0.00 H new ATOM 0 HA MET A 28 3.929 3.769 13.905 1.00 0.00 H new ATOM 0 HB2 MET A 28 5.497 3.023 12.201 1.00 0.00 H new ATOM 0 HB3 MET A 28 4.867 4.162 11.028 1.00 0.00 H new ATOM 0 HG2 MET A 28 5.587 6.065 12.540 1.00 0.00 H new ATOM 0 HG3 MET A 28 6.290 4.894 13.638 1.00 0.00 H new ATOM 0 HE1 MET A 28 9.227 6.751 11.703 1.00 0.00 H new ATOM 0 HE2 MET A 28 7.597 7.404 11.990 1.00 0.00 H new ATOM 0 HE3 MET A 28 8.432 6.499 13.275 1.00 0.00 H new ATOM 422 N PHE A 29 3.186 6.190 11.766 1.00 0.00 N ATOM 423 CA PHE A 29 2.737 7.612 11.728 1.00 0.00 C ATOM 424 C PHE A 29 1.291 7.706 12.222 1.00 0.00 C ATOM 425 O PHE A 29 1.011 8.310 13.238 1.00 0.00 O ATOM 426 CB PHE A 29 2.824 8.134 10.291 1.00 0.00 C ATOM 427 CG PHE A 29 3.626 9.414 10.267 1.00 0.00 C ATOM 428 CD1 PHE A 29 2.987 10.643 10.473 1.00 0.00 C ATOM 429 CD2 PHE A 29 5.006 9.372 10.039 1.00 0.00 C ATOM 430 CE1 PHE A 29 3.730 11.830 10.450 1.00 0.00 C ATOM 431 CE2 PHE A 29 5.749 10.558 10.016 1.00 0.00 C ATOM 432 CZ PHE A 29 5.110 11.788 10.222 1.00 0.00 C ATOM 0 H PHE A 29 3.392 5.775 10.857 1.00 0.00 H new ATOM 0 HA PHE A 29 3.378 8.214 12.373 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.292 7.387 9.649 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.824 8.312 9.896 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.922 10.675 10.649 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.498 8.424 9.881 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.238 12.778 10.608 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.814 10.525 9.840 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.683 12.704 10.205 1.00 0.00 H new ATOM 442 N ASP A 30 0.369 7.113 11.512 1.00 0.00 N ATOM 443 CA ASP A 30 -1.056 7.172 11.943 1.00 0.00 C ATOM 444 C ASP A 30 -1.161 6.777 13.417 1.00 0.00 C ATOM 445 O ASP A 30 -1.189 5.610 13.755 1.00 0.00 O ATOM 446 CB ASP A 30 -1.886 6.204 11.098 1.00 0.00 C ATOM 447 CG ASP A 30 -1.523 6.372 9.621 1.00 0.00 C ATOM 448 OD1 ASP A 30 -1.864 7.402 9.061 1.00 0.00 O ATOM 449 OD2 ASP A 30 -0.911 5.470 9.075 1.00 0.00 O ATOM 0 H ASP A 30 0.542 6.591 10.653 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.432 8.186 11.810 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.700 5.178 11.414 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.949 6.395 11.246 1.00 0.00 H new ATOM 454 N ALA A 31 -1.220 7.737 14.297 1.00 0.00 N ATOM 455 CA ALA A 31 -1.324 7.411 15.748 1.00 0.00 C ATOM 456 C ALA A 31 -2.555 8.100 16.341 1.00 0.00 C ATOM 457 O ALA A 31 -2.649 8.305 17.536 1.00 0.00 O ATOM 458 CB ALA A 31 -0.067 7.900 16.472 1.00 0.00 C ATOM 0 H ALA A 31 -1.201 8.732 14.075 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.418 6.332 15.871 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.142 7.662 17.533 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.810 7.408 16.051 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.028 8.979 16.348 1.00 0.00 H new ATOM 464 N ASP A 32 -3.501 8.461 15.517 1.00 0.00 N ATOM 465 CA ASP A 32 -4.724 9.135 16.036 1.00 0.00 C ATOM 466 C ASP A 32 -5.963 8.349 15.605 1.00 0.00 C ATOM 467 O ASP A 32 -7.079 8.815 15.721 1.00 0.00 O ATOM 468 CB ASP A 32 -4.802 10.557 15.475 1.00 0.00 C ATOM 469 CG ASP A 32 -4.660 10.515 13.953 1.00 0.00 C ATOM 470 OD1 ASP A 32 -5.660 10.288 13.290 1.00 0.00 O ATOM 471 OD2 ASP A 32 -3.554 10.709 13.476 1.00 0.00 O ATOM 0 H ASP A 32 -3.479 8.318 14.507 1.00 0.00 H new ATOM 0 HA ASP A 32 -4.680 9.176 17.124 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.752 11.016 15.749 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.014 11.173 15.907 1.00 0.00 H new ATOM 476 N GLY A 33 -5.775 7.157 15.106 1.00 0.00 N ATOM 477 CA GLY A 33 -6.942 6.342 14.665 1.00 0.00 C ATOM 478 C GLY A 33 -7.267 6.664 13.206 1.00 0.00 C ATOM 479 O GLY A 33 -8.350 7.112 12.886 1.00 0.00 O ATOM 0 H GLY A 33 -4.865 6.713 14.985 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.719 5.280 14.773 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.805 6.553 15.296 1.00 0.00 H new ATOM 483 N GLY A 34 -6.336 6.440 12.319 1.00 0.00 N ATOM 484 CA GLY A 34 -6.592 6.734 10.880 1.00 0.00 C ATOM 485 C GLY A 34 -6.307 5.485 10.045 1.00 0.00 C ATOM 486 O GLY A 34 -7.019 5.175 9.110 1.00 0.00 O ATOM 0 H GLY A 34 -5.410 6.067 12.528 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -7.626 7.049 10.741 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.960 7.558 10.548 1.00 0.00 H new ATOM 490 N GLY A 35 -5.269 4.763 10.372 1.00 0.00 N ATOM 491 CA GLY A 35 -4.939 3.534 9.596 1.00 0.00 C ATOM 492 C GLY A 35 -5.001 3.843 8.099 1.00 0.00 C ATOM 493 O GLY A 35 -5.865 3.364 7.391 1.00 0.00 O ATOM 0 H GLY A 35 -4.635 4.972 11.144 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.944 3.178 9.864 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.640 2.736 9.843 1.00 0.00 H new ATOM 497 N ASP A 36 -4.093 4.644 7.613 1.00 0.00 N ATOM 498 CA ASP A 36 -4.098 4.989 6.164 1.00 0.00 C ATOM 499 C ASP A 36 -2.935 5.938 5.867 1.00 0.00 C ATOM 500 O ASP A 36 -2.308 6.464 6.765 1.00 0.00 O ATOM 501 CB ASP A 36 -5.419 5.676 5.810 1.00 0.00 C ATOM 502 CG ASP A 36 -5.651 6.854 6.760 1.00 0.00 C ATOM 503 OD1 ASP A 36 -4.681 7.506 7.111 1.00 0.00 O ATOM 504 OD2 ASP A 36 -6.794 7.084 7.119 1.00 0.00 O ATOM 0 H ASP A 36 -3.347 5.075 8.158 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.990 4.081 5.571 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.394 6.026 4.778 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.242 4.966 5.886 1.00 0.00 H new ATOM 509 N ILE A 37 -2.643 6.165 4.615 1.00 0.00 N ATOM 510 CA ILE A 37 -1.520 7.084 4.269 1.00 0.00 C ATOM 511 C ILE A 37 -1.713 7.616 2.847 1.00 0.00 C ATOM 512 O ILE A 37 -2.380 7.011 2.032 1.00 0.00 O ATOM 513 CB ILE A 37 -0.191 6.330 4.356 1.00 0.00 C ATOM 514 CG1 ILE A 37 -0.407 4.859 3.985 1.00 0.00 C ATOM 515 CG2 ILE A 37 0.355 6.418 5.782 1.00 0.00 C ATOM 516 CD1 ILE A 37 0.677 4.414 3.002 1.00 0.00 C ATOM 0 H ILE A 37 -3.132 5.755 3.819 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.508 7.918 4.971 1.00 0.00 H new ATOM 0 HB ILE A 37 0.522 6.778 3.664 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.376 4.239 4.881 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.393 4.727 3.539 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.301 5.881 5.843 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.513 7.463 6.047 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.360 5.973 6.474 1.00 0.00 H new ATOM 0 HD11 ILE A 37 0.522 3.368 2.739 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.625 5.026 2.102 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.657 4.531 3.464 1.00 0.00 H new ATOM 528 N SER A 38 -1.130 8.745 2.543 1.00 0.00 N ATOM 529 CA SER A 38 -1.275 9.318 1.175 1.00 0.00 C ATOM 530 C SER A 38 0.057 9.200 0.431 1.00 0.00 C ATOM 531 O SER A 38 0.844 8.313 0.690 1.00 0.00 O ATOM 532 CB SER A 38 -1.672 10.791 1.277 1.00 0.00 C ATOM 533 OG SER A 38 -2.405 11.161 0.118 1.00 0.00 O ATOM 0 H SER A 38 -0.559 9.295 3.185 1.00 0.00 H new ATOM 0 HA SER A 38 -2.046 8.772 0.632 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.274 10.956 2.170 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.782 11.413 1.373 1.00 0.00 H new ATOM 0 HG SER A 38 -2.663 12.104 0.181 1.00 0.00 H new ATOM 539 N THR A 39 0.317 10.090 -0.490 1.00 0.00 N ATOM 540 CA THR A 39 1.602 10.024 -1.243 1.00 0.00 C ATOM 541 C THR A 39 2.747 10.476 -0.335 1.00 0.00 C ATOM 542 O THR A 39 3.805 9.879 -0.309 1.00 0.00 O ATOM 543 CB THR A 39 1.531 10.943 -2.465 1.00 0.00 C ATOM 544 OG1 THR A 39 1.439 12.294 -2.034 1.00 0.00 O ATOM 545 CG2 THR A 39 0.304 10.589 -3.309 1.00 0.00 C ATOM 0 H THR A 39 -0.303 10.857 -0.752 1.00 0.00 H new ATOM 0 HA THR A 39 1.776 8.999 -1.570 1.00 0.00 H new ATOM 0 HB THR A 39 2.430 10.813 -3.068 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.502 12.517 -1.855 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.258 11.246 -4.178 1.00 0.00 H new ATOM 0 HG22 THR A 39 0.377 9.553 -3.641 1.00 0.00 H new ATOM 0 HG23 THR A 39 -0.598 10.715 -2.710 1.00 0.00 H new ATOM 553 N LYS A 40 2.544 11.526 0.412 1.00 0.00 N ATOM 554 CA LYS A 40 3.620 12.014 1.319 1.00 0.00 C ATOM 555 C LYS A 40 4.102 10.863 2.203 1.00 0.00 C ATOM 556 O LYS A 40 5.287 10.654 2.378 1.00 0.00 O ATOM 557 CB LYS A 40 3.071 13.139 2.199 1.00 0.00 C ATOM 558 CG LYS A 40 4.067 13.448 3.318 1.00 0.00 C ATOM 559 CD LYS A 40 3.573 12.828 4.627 1.00 0.00 C ATOM 560 CE LYS A 40 3.523 13.902 5.713 1.00 0.00 C ATOM 561 NZ LYS A 40 4.876 14.058 6.320 1.00 0.00 N ATOM 0 H LYS A 40 1.680 12.067 0.433 1.00 0.00 H new ATOM 0 HA LYS A 40 4.454 12.390 0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.895 14.031 1.598 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.111 12.846 2.624 1.00 0.00 H new ATOM 0 HG2 LYS A 40 5.050 13.052 3.064 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.178 14.526 3.433 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.584 12.393 4.485 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.236 12.019 4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.192 14.849 5.288 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.798 13.626 6.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 4.843 14.789 7.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.175 13.154 6.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.556 14.340 5.585 1.00 0.00 H new ATOM 575 N GLU A 41 3.194 10.110 2.763 1.00 0.00 N ATOM 576 CA GLU A 41 3.601 8.971 3.633 1.00 0.00 C ATOM 577 C GLU A 41 3.931 7.757 2.762 1.00 0.00 C ATOM 578 O GLU A 41 4.628 6.854 3.179 1.00 0.00 O ATOM 579 CB GLU A 41 2.453 8.619 4.581 1.00 0.00 C ATOM 580 CG GLU A 41 2.906 8.816 6.029 1.00 0.00 C ATOM 581 CD GLU A 41 2.309 10.111 6.579 1.00 0.00 C ATOM 582 OE1 GLU A 41 1.096 10.241 6.550 1.00 0.00 O ATOM 583 OE2 GLU A 41 3.074 10.954 7.021 1.00 0.00 O ATOM 0 H GLU A 41 2.187 10.235 2.655 1.00 0.00 H new ATOM 0 HA GLU A 41 4.480 9.253 4.213 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.588 9.248 4.371 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.142 7.586 4.424 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.589 7.970 6.638 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.994 8.855 6.079 1.00 0.00 H new ATOM 590 N LEU A 42 3.435 7.728 1.555 1.00 0.00 N ATOM 591 CA LEU A 42 3.718 6.574 0.654 1.00 0.00 C ATOM 592 C LEU A 42 5.153 6.675 0.129 1.00 0.00 C ATOM 593 O LEU A 42 5.606 5.842 -0.630 1.00 0.00 O ATOM 594 CB LEU A 42 2.737 6.598 -0.521 1.00 0.00 C ATOM 595 CG LEU A 42 2.946 5.363 -1.400 1.00 0.00 C ATOM 596 CD1 LEU A 42 1.741 4.430 -1.264 1.00 0.00 C ATOM 597 CD2 LEU A 42 3.091 5.797 -2.860 1.00 0.00 C ATOM 0 H LEU A 42 2.844 8.456 1.153 1.00 0.00 H new ATOM 0 HA LEU A 42 3.602 5.641 1.206 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.712 6.622 -0.150 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.884 7.503 -1.110 1.00 0.00 H new ATOM 0 HG LEU A 42 3.848 4.840 -1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.890 3.550 -1.890 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.635 4.122 -0.224 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.839 4.953 -1.581 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.240 4.918 -3.488 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.188 6.320 -3.176 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.948 6.463 -2.958 1.00 0.00 H new ATOM 609 N GLY A 43 5.873 7.689 0.522 1.00 0.00 N ATOM 610 CA GLY A 43 7.273 7.836 0.037 1.00 0.00 C ATOM 611 C GLY A 43 8.193 8.201 1.204 1.00 0.00 C ATOM 612 O GLY A 43 9.186 7.554 1.439 1.00 0.00 O ATOM 0 H GLY A 43 5.553 8.421 1.157 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.607 6.906 -0.424 1.00 0.00 H new ATOM 0 HA3 GLY A 43 7.322 8.608 -0.731 1.00 0.00 H new ATOM 616 N THR A 44 7.882 9.244 1.921 1.00 0.00 N ATOM 617 CA THR A 44 8.755 9.671 3.065 1.00 0.00 C ATOM 618 C THR A 44 9.062 8.491 4.003 1.00 0.00 C ATOM 619 O THR A 44 10.158 8.365 4.511 1.00 0.00 O ATOM 620 CB THR A 44 8.052 10.784 3.850 1.00 0.00 C ATOM 621 OG1 THR A 44 9.003 11.469 4.651 1.00 0.00 O ATOM 622 CG2 THR A 44 6.966 10.185 4.747 1.00 0.00 C ATOM 0 H THR A 44 7.058 9.826 1.768 1.00 0.00 H new ATOM 0 HA THR A 44 9.699 10.036 2.661 1.00 0.00 H new ATOM 0 HB THR A 44 7.592 11.481 3.150 1.00 0.00 H new ATOM 0 HG1 THR A 44 8.555 12.182 5.152 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.471 10.982 5.301 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.234 9.662 4.132 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.419 9.483 5.447 1.00 0.00 H new ATOM 630 N VAL A 45 8.119 7.619 4.220 1.00 0.00 N ATOM 631 CA VAL A 45 8.361 6.446 5.092 1.00 0.00 C ATOM 632 C VAL A 45 8.827 5.338 4.179 1.00 0.00 C ATOM 633 O VAL A 45 9.651 4.515 4.523 1.00 0.00 O ATOM 634 CB VAL A 45 7.065 6.035 5.796 1.00 0.00 C ATOM 635 CG1 VAL A 45 7.218 4.626 6.372 1.00 0.00 C ATOM 636 CG2 VAL A 45 6.766 7.016 6.932 1.00 0.00 C ATOM 0 H VAL A 45 7.181 7.673 3.824 1.00 0.00 H new ATOM 0 HA VAL A 45 9.098 6.668 5.864 1.00 0.00 H new ATOM 0 HB VAL A 45 6.246 6.048 5.077 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.294 4.335 6.873 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.430 3.924 5.565 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.039 4.613 7.089 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.843 6.723 7.433 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.587 7.004 7.649 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.654 8.021 6.525 1.00 0.00 H new ATOM 646 N MET A 46 8.312 5.350 2.984 1.00 0.00 N ATOM 647 CA MET A 46 8.721 4.345 1.992 1.00 0.00 C ATOM 648 C MET A 46 10.164 4.633 1.601 1.00 0.00 C ATOM 649 O MET A 46 10.780 3.857 0.910 1.00 0.00 O ATOM 650 CB MET A 46 7.821 4.440 0.758 1.00 0.00 C ATOM 651 CG MET A 46 7.514 3.034 0.240 1.00 0.00 C ATOM 652 SD MET A 46 6.539 2.136 1.474 1.00 0.00 S ATOM 653 CE MET A 46 5.274 3.404 1.734 1.00 0.00 C ATOM 0 H MET A 46 7.619 6.023 2.657 1.00 0.00 H new ATOM 0 HA MET A 46 8.634 3.342 2.409 1.00 0.00 H new ATOM 0 HB2 MET A 46 6.895 4.957 1.009 1.00 0.00 H new ATOM 0 HB3 MET A 46 8.312 5.026 -0.019 1.00 0.00 H new ATOM 0 HG2 MET A 46 6.965 3.093 -0.700 1.00 0.00 H new ATOM 0 HG3 MET A 46 8.442 2.500 0.035 1.00 0.00 H new ATOM 0 HE1 MET A 46 4.381 2.945 2.159 1.00 0.00 H new ATOM 0 HE2 MET A 46 5.654 4.162 2.419 1.00 0.00 H new ATOM 0 HE3 MET A 46 5.024 3.870 0.781 1.00 0.00 H new ATOM 663 N ARG A 47 10.722 5.739 2.060 1.00 0.00 N ATOM 664 CA ARG A 47 12.139 6.037 1.721 1.00 0.00 C ATOM 665 C ARG A 47 12.945 4.852 2.156 1.00 0.00 C ATOM 666 O ARG A 47 14.000 4.571 1.625 1.00 0.00 O ATOM 667 CB ARG A 47 12.618 7.308 2.424 1.00 0.00 C ATOM 668 CG ARG A 47 14.062 7.615 2.011 1.00 0.00 C ATOM 669 CD ARG A 47 14.957 7.634 3.252 1.00 0.00 C ATOM 670 NE ARG A 47 15.251 9.046 3.628 1.00 0.00 N ATOM 671 CZ ARG A 47 16.145 9.308 4.542 1.00 0.00 C ATOM 672 NH1 ARG A 47 17.185 8.531 4.681 1.00 0.00 N ATOM 673 NH2 ARG A 47 16.001 10.347 5.317 1.00 0.00 N ATOM 0 H ARG A 47 10.256 6.432 2.646 1.00 0.00 H new ATOM 0 HA ARG A 47 12.250 6.213 0.651 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.970 8.145 2.164 1.00 0.00 H new ATOM 0 HB3 ARG A 47 12.558 7.182 3.505 1.00 0.00 H new ATOM 0 HG2 ARG A 47 14.417 6.864 1.306 1.00 0.00 H new ATOM 0 HG3 ARG A 47 14.109 8.578 1.502 1.00 0.00 H new ATOM 0 HD2 ARG A 47 14.464 7.121 4.078 1.00 0.00 H new ATOM 0 HD3 ARG A 47 15.885 7.098 3.053 1.00 0.00 H new ATOM 0 HE ARG A 47 14.753 9.809 3.170 1.00 0.00 H new ATOM 0 HH11 ARG A 47 17.299 7.719 4.075 1.00 0.00 H new ATOM 0 HH12 ARG A 47 17.883 8.736 5.396 1.00 0.00 H new ATOM 0 HH21 ARG A 47 15.189 10.955 5.209 1.00 0.00 H new ATOM 0 HH22 ARG A 47 16.700 10.551 6.031 1.00 0.00 H new ATOM 687 N MET A 48 12.425 4.106 3.083 1.00 0.00 N ATOM 688 CA MET A 48 13.161 2.886 3.486 1.00 0.00 C ATOM 689 C MET A 48 13.460 2.129 2.190 1.00 0.00 C ATOM 690 O MET A 48 14.598 1.914 1.824 1.00 0.00 O ATOM 691 CB MET A 48 12.292 2.028 4.409 1.00 0.00 C ATOM 692 CG MET A 48 12.569 2.407 5.865 1.00 0.00 C ATOM 693 SD MET A 48 12.359 0.952 6.920 1.00 0.00 S ATOM 694 CE MET A 48 11.101 1.648 8.019 1.00 0.00 C ATOM 0 H MET A 48 11.545 4.282 3.568 1.00 0.00 H new ATOM 0 HA MET A 48 14.075 3.129 4.028 1.00 0.00 H new ATOM 0 HB2 MET A 48 11.238 2.178 4.177 1.00 0.00 H new ATOM 0 HB3 MET A 48 12.506 0.971 4.250 1.00 0.00 H new ATOM 0 HG2 MET A 48 13.582 2.797 5.964 1.00 0.00 H new ATOM 0 HG3 MET A 48 11.890 3.199 6.181 1.00 0.00 H new ATOM 0 HE1 MET A 48 10.818 0.905 8.765 1.00 0.00 H new ATOM 0 HE2 MET A 48 11.502 2.530 8.519 1.00 0.00 H new ATOM 0 HE3 MET A 48 10.224 1.929 7.436 1.00 0.00 H new ATOM 704 N LEU A 49 12.427 1.755 1.482 1.00 0.00 N ATOM 705 CA LEU A 49 12.605 1.044 0.186 1.00 0.00 C ATOM 706 C LEU A 49 12.551 2.033 -1.001 1.00 0.00 C ATOM 707 O LEU A 49 12.501 1.614 -2.140 1.00 0.00 O ATOM 708 CB LEU A 49 11.495 0.005 0.028 1.00 0.00 C ATOM 709 CG LEU A 49 11.194 -0.628 1.388 1.00 0.00 C ATOM 710 CD1 LEU A 49 9.800 -0.203 1.853 1.00 0.00 C ATOM 711 CD2 LEU A 49 11.248 -2.152 1.263 1.00 0.00 C ATOM 0 H LEU A 49 11.456 1.915 1.752 1.00 0.00 H new ATOM 0 HA LEU A 49 13.581 0.559 0.187 1.00 0.00 H new ATOM 0 HB2 LEU A 49 10.597 0.474 -0.374 1.00 0.00 H new ATOM 0 HB3 LEU A 49 11.799 -0.763 -0.684 1.00 0.00 H new ATOM 0 HG LEU A 49 11.935 -0.296 2.115 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.586 -0.654 2.822 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.761 0.883 1.942 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.058 -0.534 1.127 1.00 0.00 H new ATOM 0 HD21 LEU A 49 11.034 -2.604 2.231 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.507 -2.484 0.536 1.00 0.00 H new ATOM 0 HD23 LEU A 49 12.242 -2.455 0.933 1.00 0.00 H new ATOM 723 N GLY A 50 12.538 3.331 -0.771 1.00 0.00 N ATOM 724 CA GLY A 50 12.461 4.276 -1.924 1.00 0.00 C ATOM 725 C GLY A 50 11.745 5.557 -1.484 1.00 0.00 C ATOM 726 O GLY A 50 10.795 5.519 -0.728 1.00 0.00 O ATOM 0 H GLY A 50 12.577 3.765 0.151 1.00 0.00 H new ATOM 0 HA2 GLY A 50 13.463 4.511 -2.283 1.00 0.00 H new ATOM 0 HA3 GLY A 50 11.925 3.813 -2.753 1.00 0.00 H new ATOM 730 N GLN A 51 12.197 6.690 -1.946 1.00 0.00 N ATOM 731 CA GLN A 51 11.545 7.977 -1.546 1.00 0.00 C ATOM 732 C GLN A 51 12.266 9.169 -2.161 1.00 0.00 C ATOM 733 O GLN A 51 11.711 10.243 -2.254 1.00 0.00 O ATOM 734 CB GLN A 51 11.544 8.135 -0.058 1.00 0.00 C ATOM 735 CG GLN A 51 10.945 9.478 0.291 1.00 0.00 C ATOM 736 CD GLN A 51 12.040 10.421 0.792 1.00 0.00 C ATOM 737 OE1 GLN A 51 13.180 10.319 0.383 1.00 0.00 O ATOM 738 NE2 GLN A 51 11.742 11.342 1.667 1.00 0.00 N ATOM 0 H GLN A 51 12.988 6.784 -2.583 1.00 0.00 H new ATOM 0 HA GLN A 51 10.519 7.945 -1.911 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.969 7.334 0.406 1.00 0.00 H new ATOM 0 HB3 GLN A 51 12.560 8.063 0.329 1.00 0.00 H new ATOM 0 HG2 GLN A 51 10.456 9.906 -0.584 1.00 0.00 H new ATOM 0 HG3 GLN A 51 10.179 9.357 1.057 1.00 0.00 H new ATOM 0 HE21 GLN A 51 10.786 11.428 2.011 1.00 0.00 H new ATOM 0 HE22 GLN A 51 12.465 11.976 2.007 1.00 0.00 H new ATOM 747 N ASN A 52 13.480 8.982 -2.628 1.00 0.00 N ATOM 748 CA ASN A 52 14.194 10.092 -3.296 1.00 0.00 C ATOM 749 C ASN A 52 13.206 10.915 -4.129 1.00 0.00 C ATOM 750 O ASN A 52 13.304 12.127 -4.150 1.00 0.00 O ATOM 751 CB ASN A 52 15.289 9.530 -4.207 1.00 0.00 C ATOM 752 CG ASN A 52 16.392 10.575 -4.383 1.00 0.00 C ATOM 753 OD1 ASN A 52 16.777 10.888 -5.493 1.00 0.00 O ATOM 754 ND2 ASN A 52 16.921 11.132 -3.329 1.00 0.00 N ATOM 0 H ASN A 52 13.998 8.105 -2.570 1.00 0.00 H new ATOM 0 HA ASN A 52 14.648 10.731 -2.539 1.00 0.00 H new ATOM 0 HB2 ASN A 52 15.703 8.618 -3.776 1.00 0.00 H new ATOM 0 HB3 ASN A 52 14.869 9.263 -5.176 1.00 0.00 H new ATOM 0 HD21 ASN A 52 17.657 11.830 -3.436 1.00 0.00 H new ATOM 0 HD22 ASN A 52 16.598 10.870 -2.398 1.00 0.00 H new ATOM 761 N PRO A 53 12.250 10.265 -4.776 1.00 0.00 N ATOM 762 CA PRO A 53 11.248 10.999 -5.558 1.00 0.00 C ATOM 763 C PRO A 53 10.298 11.775 -4.637 1.00 0.00 C ATOM 764 O PRO A 53 10.202 11.508 -3.457 1.00 0.00 O ATOM 765 CB PRO A 53 10.543 9.912 -6.366 1.00 0.00 C ATOM 766 CG PRO A 53 10.814 8.569 -5.663 1.00 0.00 C ATOM 767 CD PRO A 53 12.062 8.777 -4.804 1.00 0.00 C ATOM 0 HA PRO A 53 11.677 11.760 -6.209 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.472 10.108 -6.421 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.916 9.892 -7.390 1.00 0.00 H new ATOM 0 HG2 PRO A 53 9.964 8.274 -5.048 1.00 0.00 H new ATOM 0 HG3 PRO A 53 10.972 7.774 -6.392 1.00 0.00 H new ATOM 0 HD2 PRO A 53 11.925 8.375 -3.800 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.929 8.275 -5.234 1.00 0.00 H new ATOM 775 N THR A 54 9.620 12.758 -5.166 1.00 0.00 N ATOM 776 CA THR A 54 8.702 13.582 -4.317 1.00 0.00 C ATOM 777 C THR A 54 7.355 12.920 -4.210 1.00 0.00 C ATOM 778 O THR A 54 7.174 11.767 -4.535 1.00 0.00 O ATOM 779 CB THR A 54 8.501 14.986 -4.920 1.00 0.00 C ATOM 780 OG1 THR A 54 7.174 15.138 -5.401 1.00 0.00 O ATOM 781 CG2 THR A 54 9.446 15.200 -6.082 1.00 0.00 C ATOM 0 H THR A 54 9.660 13.028 -6.149 1.00 0.00 H new ATOM 0 HA THR A 54 9.160 13.670 -3.332 1.00 0.00 H new ATOM 0 HB THR A 54 8.699 15.714 -4.133 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.064 16.036 -5.779 1.00 0.00 H new ATOM 0 HG21 THR A 54 9.292 16.196 -6.497 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.475 15.106 -5.736 1.00 0.00 H new ATOM 0 HG23 THR A 54 9.252 14.452 -6.851 1.00 0.00 H new ATOM 789 N LYS A 55 6.402 13.660 -3.750 1.00 0.00 N ATOM 790 CA LYS A 55 5.061 13.105 -3.616 1.00 0.00 C ATOM 791 C LYS A 55 4.357 13.157 -4.964 1.00 0.00 C ATOM 792 O LYS A 55 3.649 12.247 -5.347 1.00 0.00 O ATOM 793 CB LYS A 55 4.292 13.917 -2.580 1.00 0.00 C ATOM 794 CG LYS A 55 3.671 15.162 -3.225 1.00 0.00 C ATOM 795 CD LYS A 55 3.088 16.065 -2.136 1.00 0.00 C ATOM 796 CE LYS A 55 1.561 16.001 -2.185 1.00 0.00 C ATOM 797 NZ LYS A 55 1.074 14.986 -1.207 1.00 0.00 N ATOM 0 H LYS A 55 6.504 14.633 -3.461 1.00 0.00 H new ATOM 0 HA LYS A 55 5.113 12.066 -3.289 1.00 0.00 H new ATOM 0 HB2 LYS A 55 3.509 13.302 -2.135 1.00 0.00 H new ATOM 0 HB3 LYS A 55 4.961 14.214 -1.773 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.425 15.703 -3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.890 14.870 -3.927 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.445 15.748 -1.156 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.425 17.092 -2.281 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.138 16.978 -1.952 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.229 15.741 -3.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.041 15.060 -1.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.325 14.034 -1.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.516 15.156 -0.281 1.00 0.00 H new ATOM 811 N GLU A 56 4.548 14.219 -5.689 1.00 0.00 N ATOM 812 CA GLU A 56 3.893 14.322 -7.009 1.00 0.00 C ATOM 813 C GLU A 56 4.367 13.152 -7.867 1.00 0.00 C ATOM 814 O GLU A 56 3.620 12.586 -8.640 1.00 0.00 O ATOM 815 CB GLU A 56 4.277 15.644 -7.678 1.00 0.00 C ATOM 816 CG GLU A 56 3.038 16.530 -7.818 1.00 0.00 C ATOM 817 CD GLU A 56 3.467 17.951 -8.190 1.00 0.00 C ATOM 818 OE1 GLU A 56 3.726 18.727 -7.284 1.00 0.00 O ATOM 819 OE2 GLU A 56 3.531 18.238 -9.373 1.00 0.00 O ATOM 0 H GLU A 56 5.128 15.015 -5.423 1.00 0.00 H new ATOM 0 HA GLU A 56 2.809 14.292 -6.895 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.036 16.155 -7.086 1.00 0.00 H new ATOM 0 HB3 GLU A 56 4.712 15.453 -8.659 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.374 16.127 -8.583 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.478 16.541 -6.883 1.00 0.00 H new ATOM 826 N GLU A 57 5.608 12.778 -7.716 1.00 0.00 N ATOM 827 CA GLU A 57 6.147 11.633 -8.497 1.00 0.00 C ATOM 828 C GLU A 57 5.586 10.340 -7.908 1.00 0.00 C ATOM 829 O GLU A 57 5.498 9.323 -8.568 1.00 0.00 O ATOM 830 CB GLU A 57 7.675 11.623 -8.394 1.00 0.00 C ATOM 831 CG GLU A 57 8.229 10.372 -9.078 1.00 0.00 C ATOM 832 CD GLU A 57 8.388 10.637 -10.576 1.00 0.00 C ATOM 833 OE1 GLU A 57 7.773 11.573 -11.059 1.00 0.00 O ATOM 834 OE2 GLU A 57 9.120 9.899 -11.213 1.00 0.00 O ATOM 0 H GLU A 57 6.274 13.220 -7.082 1.00 0.00 H new ATOM 0 HA GLU A 57 5.860 11.722 -9.545 1.00 0.00 H new ATOM 0 HB2 GLU A 57 8.087 12.517 -8.862 1.00 0.00 H new ATOM 0 HB3 GLU A 57 7.979 11.642 -7.347 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.191 10.102 -8.642 1.00 0.00 H new ATOM 0 HG3 GLU A 57 7.557 9.529 -8.916 1.00 0.00 H new ATOM 841 N LEU A 58 5.205 10.382 -6.662 1.00 0.00 N ATOM 842 CA LEU A 58 4.646 9.172 -6.001 1.00 0.00 C ATOM 843 C LEU A 58 3.127 9.151 -6.188 1.00 0.00 C ATOM 844 O LEU A 58 2.438 8.291 -5.675 1.00 0.00 O ATOM 845 CB LEU A 58 4.988 9.219 -4.506 1.00 0.00 C ATOM 846 CG LEU A 58 6.401 8.664 -4.262 1.00 0.00 C ATOM 847 CD1 LEU A 58 6.345 7.137 -4.194 1.00 0.00 C ATOM 848 CD2 LEU A 58 7.340 9.080 -5.400 1.00 0.00 C ATOM 0 H LEU A 58 5.258 11.210 -6.069 1.00 0.00 H new ATOM 0 HA LEU A 58 5.073 8.272 -6.443 1.00 0.00 H new ATOM 0 HB2 LEU A 58 4.926 10.245 -4.144 1.00 0.00 H new ATOM 0 HB3 LEU A 58 4.259 8.637 -3.941 1.00 0.00 H new ATOM 0 HG LEU A 58 6.778 9.066 -3.321 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.347 6.744 -4.021 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.690 6.833 -3.378 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.959 6.745 -5.135 1.00 0.00 H new ATOM 0 HD21 LEU A 58 8.337 8.680 -5.214 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.963 8.689 -6.345 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.389 10.168 -5.452 1.00 0.00 H new ATOM 860 N ASP A 59 2.599 10.091 -6.927 1.00 0.00 N ATOM 861 CA ASP A 59 1.129 10.127 -7.156 1.00 0.00 C ATOM 862 C ASP A 59 0.761 9.092 -8.220 1.00 0.00 C ATOM 863 O ASP A 59 -0.196 8.359 -8.081 1.00 0.00 O ATOM 864 CB ASP A 59 0.723 11.523 -7.638 1.00 0.00 C ATOM 865 CG ASP A 59 -0.802 11.603 -7.751 1.00 0.00 C ATOM 866 OD1 ASP A 59 -1.470 11.126 -6.849 1.00 0.00 O ATOM 867 OD2 ASP A 59 -1.274 12.142 -8.738 1.00 0.00 O ATOM 0 H ASP A 59 3.126 10.836 -7.382 1.00 0.00 H new ATOM 0 HA ASP A 59 0.606 9.899 -6.227 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.087 12.279 -6.942 1.00 0.00 H new ATOM 0 HB3 ASP A 59 1.181 11.733 -8.605 1.00 0.00 H new ATOM 872 N ALA A 60 1.522 9.024 -9.282 1.00 0.00 N ATOM 873 CA ALA A 60 1.222 8.031 -10.352 1.00 0.00 C ATOM 874 C ALA A 60 0.880 6.690 -9.704 1.00 0.00 C ATOM 875 O ALA A 60 -0.115 6.070 -10.023 1.00 0.00 O ATOM 876 CB ALA A 60 2.447 7.865 -11.253 1.00 0.00 C ATOM 0 H ALA A 60 2.337 9.613 -9.453 1.00 0.00 H new ATOM 0 HA ALA A 60 0.379 8.377 -10.951 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.227 7.139 -12.036 1.00 0.00 H new ATOM 0 HB2 ALA A 60 2.697 8.824 -11.708 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.291 7.514 -10.659 1.00 0.00 H new ATOM 882 N ILE A 61 1.691 6.248 -8.784 1.00 0.00 N ATOM 883 CA ILE A 61 1.404 4.956 -8.101 1.00 0.00 C ATOM 884 C ILE A 61 0.201 5.157 -7.184 1.00 0.00 C ATOM 885 O ILE A 61 -0.624 4.280 -7.017 1.00 0.00 O ATOM 886 CB ILE A 61 2.612 4.526 -7.261 1.00 0.00 C ATOM 887 CG1 ILE A 61 3.897 5.061 -7.882 1.00 0.00 C ATOM 888 CG2 ILE A 61 2.687 3.006 -7.201 1.00 0.00 C ATOM 889 CD1 ILE A 61 4.397 6.225 -7.039 1.00 0.00 C ATOM 0 H ILE A 61 2.539 6.724 -8.476 1.00 0.00 H new ATOM 0 HA ILE A 61 1.197 4.184 -8.842 1.00 0.00 H new ATOM 0 HB ILE A 61 2.497 4.929 -6.255 1.00 0.00 H new ATOM 0 HG12 ILE A 61 4.651 4.275 -7.927 1.00 0.00 H new ATOM 0 HG13 ILE A 61 3.715 5.387 -8.906 1.00 0.00 H new ATOM 0 HG21 ILE A 61 3.548 2.708 -6.603 1.00 0.00 H new ATOM 0 HG22 ILE A 61 1.776 2.614 -6.748 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.791 2.607 -8.210 1.00 0.00 H new ATOM 0 HD11 ILE A 61 5.317 6.619 -7.471 1.00 0.00 H new ATOM 0 HD12 ILE A 61 3.641 7.010 -7.018 1.00 0.00 H new ATOM 0 HD13 ILE A 61 4.592 5.881 -6.023 1.00 0.00 H new ATOM 901 N ILE A 62 0.094 6.317 -6.595 1.00 0.00 N ATOM 902 CA ILE A 62 -1.055 6.594 -5.693 1.00 0.00 C ATOM 903 C ILE A 62 -2.273 6.976 -6.547 1.00 0.00 C ATOM 904 O ILE A 62 -3.308 7.342 -6.038 1.00 0.00 O ATOM 905 CB ILE A 62 -0.675 7.737 -4.724 1.00 0.00 C ATOM 906 CG1 ILE A 62 -0.231 7.128 -3.390 1.00 0.00 C ATOM 907 CG2 ILE A 62 -1.864 8.682 -4.474 1.00 0.00 C ATOM 908 CD1 ILE A 62 -1.459 6.698 -2.581 1.00 0.00 C ATOM 0 H ILE A 62 0.756 7.086 -6.701 1.00 0.00 H new ATOM 0 HA ILE A 62 -1.303 5.712 -5.103 1.00 0.00 H new ATOM 0 HB ILE A 62 0.132 8.316 -5.174 1.00 0.00 H new ATOM 0 HG12 ILE A 62 0.416 6.270 -3.569 1.00 0.00 H new ATOM 0 HG13 ILE A 62 0.352 7.855 -2.824 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -1.562 9.474 -3.788 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -2.184 9.122 -5.418 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -2.690 8.120 -4.038 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.137 6.266 -1.634 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.090 7.566 -2.388 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -2.025 5.956 -3.145 1.00 0.00 H new ATOM 920 N GLU A 63 -2.157 6.892 -7.844 1.00 0.00 N ATOM 921 CA GLU A 63 -3.312 7.254 -8.715 1.00 0.00 C ATOM 922 C GLU A 63 -4.313 6.096 -8.748 1.00 0.00 C ATOM 923 O GLU A 63 -5.426 6.212 -8.274 1.00 0.00 O ATOM 924 CB GLU A 63 -2.813 7.536 -10.134 1.00 0.00 C ATOM 925 CG GLU A 63 -3.899 8.277 -10.918 1.00 0.00 C ATOM 926 CD GLU A 63 -3.277 9.462 -11.658 1.00 0.00 C ATOM 927 OE1 GLU A 63 -2.602 9.228 -12.648 1.00 0.00 O ATOM 928 OE2 GLU A 63 -3.486 10.583 -11.223 1.00 0.00 O ATOM 0 H GLU A 63 -1.317 6.590 -8.337 1.00 0.00 H new ATOM 0 HA GLU A 63 -3.800 8.144 -8.317 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.902 8.134 -10.099 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.561 6.601 -10.635 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -4.375 7.601 -11.628 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -4.677 8.626 -10.240 1.00 0.00 H new ATOM 935 N GLU A 64 -3.928 4.982 -9.310 1.00 0.00 N ATOM 936 CA GLU A 64 -4.860 3.818 -9.379 1.00 0.00 C ATOM 937 C GLU A 64 -5.409 3.507 -7.984 1.00 0.00 C ATOM 938 O GLU A 64 -6.531 3.069 -7.833 1.00 0.00 O ATOM 939 CB GLU A 64 -4.108 2.597 -9.912 1.00 0.00 C ATOM 940 CG GLU A 64 -2.875 2.337 -9.046 1.00 0.00 C ATOM 941 CD GLU A 64 -1.862 1.505 -9.836 1.00 0.00 C ATOM 942 OE1 GLU A 64 -1.207 2.067 -10.698 1.00 0.00 O ATOM 943 OE2 GLU A 64 -1.760 0.320 -9.566 1.00 0.00 O ATOM 0 H GLU A 64 -3.009 4.827 -9.724 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.688 4.060 -10.045 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -4.760 1.724 -9.905 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -3.810 2.764 -10.947 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -2.426 3.282 -8.741 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -3.162 1.811 -8.135 1.00 0.00 H new ATOM 950 N VAL A 65 -4.625 3.722 -6.964 1.00 0.00 N ATOM 951 CA VAL A 65 -5.099 3.431 -5.580 1.00 0.00 C ATOM 952 C VAL A 65 -5.635 4.712 -4.936 1.00 0.00 C ATOM 953 O VAL A 65 -6.349 4.667 -3.954 1.00 0.00 O ATOM 954 CB VAL A 65 -3.937 2.890 -4.745 1.00 0.00 C ATOM 955 CG1 VAL A 65 -3.532 1.512 -5.268 1.00 0.00 C ATOM 956 CG2 VAL A 65 -2.744 3.844 -4.850 1.00 0.00 C ATOM 0 H VAL A 65 -3.675 4.087 -7.028 1.00 0.00 H new ATOM 0 HA VAL A 65 -5.895 2.688 -5.622 1.00 0.00 H new ATOM 0 HB VAL A 65 -4.247 2.808 -3.703 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -2.704 1.126 -4.673 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -4.380 0.831 -5.194 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -3.223 1.595 -6.310 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -1.916 3.458 -4.255 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -2.435 3.926 -5.892 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -3.031 4.828 -4.478 1.00 0.00 H new ATOM 966 N ASP A 66 -5.279 5.849 -5.473 1.00 0.00 N ATOM 967 CA ASP A 66 -5.747 7.146 -4.893 1.00 0.00 C ATOM 968 C ASP A 66 -7.184 7.017 -4.383 1.00 0.00 C ATOM 969 O ASP A 66 -7.447 7.167 -3.207 1.00 0.00 O ATOM 970 CB ASP A 66 -5.692 8.242 -5.961 1.00 0.00 C ATOM 971 CG ASP A 66 -4.968 9.465 -5.396 1.00 0.00 C ATOM 972 OD1 ASP A 66 -4.796 9.523 -4.189 1.00 0.00 O ATOM 973 OD2 ASP A 66 -4.599 10.324 -6.179 1.00 0.00 O ATOM 0 H ASP A 66 -4.680 5.937 -6.294 1.00 0.00 H new ATOM 0 HA ASP A 66 -5.093 7.407 -4.061 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -5.174 7.876 -6.847 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.701 8.514 -6.271 1.00 0.00 H new ATOM 978 N GLU A 67 -8.119 6.747 -5.253 1.00 0.00 N ATOM 979 CA GLU A 67 -9.530 6.620 -4.796 1.00 0.00 C ATOM 980 C GLU A 67 -9.584 5.734 -3.551 1.00 0.00 C ATOM 981 O GLU A 67 -8.918 4.720 -3.469 1.00 0.00 O ATOM 982 CB GLU A 67 -10.375 5.994 -5.907 1.00 0.00 C ATOM 983 CG GLU A 67 -11.194 7.083 -6.603 1.00 0.00 C ATOM 984 CD GLU A 67 -10.481 7.516 -7.886 1.00 0.00 C ATOM 985 OE1 GLU A 67 -9.266 7.627 -7.856 1.00 0.00 O ATOM 986 OE2 GLU A 67 -11.162 7.729 -8.876 1.00 0.00 O ATOM 0 H GLU A 67 -7.968 6.610 -6.252 1.00 0.00 H new ATOM 0 HA GLU A 67 -9.924 7.608 -4.557 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -9.731 5.492 -6.629 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -11.038 5.236 -5.490 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -12.191 6.710 -6.837 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -11.321 7.938 -5.939 1.00 0.00 H new ATOM 993 N ASP A 68 -10.374 6.107 -2.583 1.00 0.00 N ATOM 994 CA ASP A 68 -10.476 5.286 -1.343 1.00 0.00 C ATOM 995 C ASP A 68 -11.435 5.969 -0.367 1.00 0.00 C ATOM 996 O ASP A 68 -12.448 5.417 0.016 1.00 0.00 O ATOM 997 CB ASP A 68 -9.095 5.157 -0.697 1.00 0.00 C ATOM 998 CG ASP A 68 -8.742 3.676 -0.544 1.00 0.00 C ATOM 999 OD1 ASP A 68 -9.457 2.988 0.165 1.00 0.00 O ATOM 1000 OD2 ASP A 68 -7.763 3.256 -1.139 1.00 0.00 O ATOM 0 H ASP A 68 -10.954 6.946 -2.597 1.00 0.00 H new ATOM 0 HA ASP A 68 -10.850 4.293 -1.592 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -8.346 5.659 -1.310 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -9.090 5.646 0.277 1.00 0.00 H new ATOM 1005 N GLY A 69 -11.119 7.171 0.035 1.00 0.00 N ATOM 1006 CA GLY A 69 -12.003 7.903 0.985 1.00 0.00 C ATOM 1007 C GLY A 69 -11.716 9.403 0.891 1.00 0.00 C ATOM 1008 O GLY A 69 -12.612 10.222 0.952 1.00 0.00 O ATOM 0 H GLY A 69 -10.283 7.678 -0.255 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -13.049 7.706 0.751 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -11.832 7.552 2.003 1.00 0.00 H new ATOM 1012 N SER A 70 -10.471 9.770 0.742 1.00 0.00 N ATOM 1013 CA SER A 70 -10.126 11.216 0.642 1.00 0.00 C ATOM 1014 C SER A 70 -8.755 11.368 -0.019 1.00 0.00 C ATOM 1015 O SER A 70 -7.789 11.754 0.611 1.00 0.00 O ATOM 1016 CB SER A 70 -10.086 11.831 2.042 1.00 0.00 C ATOM 1017 OG SER A 70 -10.109 13.247 1.932 1.00 0.00 O ATOM 0 H SER A 70 -9.679 9.130 0.685 1.00 0.00 H new ATOM 0 HA SER A 70 -10.879 11.727 0.042 1.00 0.00 H new ATOM 0 HB2 SER A 70 -10.938 11.486 2.628 1.00 0.00 H new ATOM 0 HB3 SER A 70 -9.187 11.510 2.568 1.00 0.00 H new ATOM 0 HG SER A 70 -10.085 13.645 2.827 1.00 0.00 H new ATOM 1023 N GLY A 71 -8.660 11.069 -1.286 1.00 0.00 N ATOM 1024 CA GLY A 71 -7.352 11.198 -1.987 1.00 0.00 C ATOM 1025 C GLY A 71 -6.257 10.519 -1.161 1.00 0.00 C ATOM 1026 O GLY A 71 -5.262 11.124 -0.817 1.00 0.00 O ATOM 0 H GLY A 71 -9.432 10.741 -1.866 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.411 10.742 -2.975 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.110 12.250 -2.135 1.00 0.00 H new ATOM 1030 N THR A 72 -6.432 9.265 -0.841 1.00 0.00 N ATOM 1031 CA THR A 72 -5.402 8.549 -0.039 1.00 0.00 C ATOM 1032 C THR A 72 -5.590 7.039 -0.208 1.00 0.00 C ATOM 1033 O THR A 72 -6.264 6.586 -1.111 1.00 0.00 O ATOM 1034 CB THR A 72 -5.555 8.924 1.437 1.00 0.00 C ATOM 1035 OG1 THR A 72 -6.648 9.821 1.585 1.00 0.00 O ATOM 1036 CG2 THR A 72 -4.272 9.596 1.930 1.00 0.00 C ATOM 0 H THR A 72 -7.245 8.706 -1.101 1.00 0.00 H new ATOM 0 HA THR A 72 -4.407 8.832 -0.382 1.00 0.00 H new ATOM 0 HB THR A 72 -5.740 8.024 2.024 1.00 0.00 H new ATOM 0 HG1 THR A 72 -6.379 10.716 1.290 1.00 0.00 H new ATOM 0 HG21 THR A 72 -4.382 9.863 2.981 1.00 0.00 H new ATOM 0 HG22 THR A 72 -3.434 8.908 1.816 1.00 0.00 H new ATOM 0 HG23 THR A 72 -4.085 10.496 1.345 1.00 0.00 H new ATOM 1044 N ILE A 73 -5.001 6.255 0.655 1.00 0.00 N ATOM 1045 CA ILE A 73 -5.152 4.777 0.539 1.00 0.00 C ATOM 1046 C ILE A 73 -5.177 4.152 1.936 1.00 0.00 C ATOM 1047 O ILE A 73 -4.958 4.817 2.929 1.00 0.00 O ATOM 1048 CB ILE A 73 -3.975 4.203 -0.255 1.00 0.00 C ATOM 1049 CG1 ILE A 73 -2.661 4.693 0.357 1.00 0.00 C ATOM 1050 CG2 ILE A 73 -4.063 4.669 -1.709 1.00 0.00 C ATOM 1051 CD1 ILE A 73 -1.576 3.635 0.148 1.00 0.00 C ATOM 0 H ILE A 73 -4.423 6.574 1.433 1.00 0.00 H new ATOM 0 HA ILE A 73 -6.085 4.549 0.023 1.00 0.00 H new ATOM 0 HB ILE A 73 -4.011 3.114 -0.220 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.361 5.634 -0.105 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -2.793 4.888 1.421 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -3.225 4.260 -2.273 1.00 0.00 H new ATOM 0 HG22 ILE A 73 -4.999 4.322 -2.146 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -4.028 5.758 -1.745 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -0.640 3.983 0.584 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.877 2.705 0.630 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -1.437 3.462 -0.919 1.00 0.00 H new ATOM 1063 N ASP A 74 -5.442 2.876 2.018 1.00 0.00 N ATOM 1064 CA ASP A 74 -5.482 2.202 3.347 1.00 0.00 C ATOM 1065 C ASP A 74 -5.260 0.699 3.155 1.00 0.00 C ATOM 1066 O ASP A 74 -5.119 0.222 2.046 1.00 0.00 O ATOM 1067 CB ASP A 74 -6.846 2.437 4.000 1.00 0.00 C ATOM 1068 CG ASP A 74 -7.939 2.408 2.929 1.00 0.00 C ATOM 1069 OD1 ASP A 74 -7.672 1.900 1.853 1.00 0.00 O ATOM 1070 OD2 ASP A 74 -9.022 2.896 3.204 1.00 0.00 O ATOM 0 H ASP A 74 -5.633 2.270 1.220 1.00 0.00 H new ATOM 0 HA ASP A 74 -4.701 2.610 3.988 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -7.038 1.671 4.751 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -6.853 3.397 4.516 1.00 0.00 H new ATOM 1075 N PHE A 75 -5.225 -0.049 4.222 1.00 0.00 N ATOM 1076 CA PHE A 75 -5.011 -1.519 4.093 1.00 0.00 C ATOM 1077 C PHE A 75 -5.961 -2.085 3.033 1.00 0.00 C ATOM 1078 O PHE A 75 -5.690 -3.099 2.422 1.00 0.00 O ATOM 1079 CB PHE A 75 -5.289 -2.196 5.436 1.00 0.00 C ATOM 1080 CG PHE A 75 -3.984 -2.474 6.141 1.00 0.00 C ATOM 1081 CD1 PHE A 75 -2.945 -1.538 6.083 1.00 0.00 C ATOM 1082 CD2 PHE A 75 -3.813 -3.667 6.852 1.00 0.00 C ATOM 1083 CE1 PHE A 75 -1.735 -1.795 6.737 1.00 0.00 C ATOM 1084 CE2 PHE A 75 -2.602 -3.925 7.506 1.00 0.00 C ATOM 1085 CZ PHE A 75 -1.563 -2.988 7.449 1.00 0.00 C ATOM 0 H PHE A 75 -5.335 0.292 5.177 1.00 0.00 H new ATOM 0 HA PHE A 75 -3.980 -1.709 3.796 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -5.919 -1.556 6.054 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -5.835 -3.126 5.280 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -3.077 -0.618 5.534 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -4.615 -4.389 6.896 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -0.933 -1.073 6.692 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -2.469 -4.846 8.054 1.00 0.00 H new ATOM 0 HZ PHE A 75 -0.629 -3.186 7.954 1.00 0.00 H new ATOM 1095 N GLU A 76 -7.072 -1.437 2.814 1.00 0.00 N ATOM 1096 CA GLU A 76 -8.041 -1.939 1.799 1.00 0.00 C ATOM 1097 C GLU A 76 -7.319 -2.194 0.473 1.00 0.00 C ATOM 1098 O GLU A 76 -6.802 -3.267 0.233 1.00 0.00 O ATOM 1099 CB GLU A 76 -9.143 -0.898 1.589 1.00 0.00 C ATOM 1100 CG GLU A 76 -10.292 -1.171 2.560 1.00 0.00 C ATOM 1101 CD GLU A 76 -11.561 -0.473 2.064 1.00 0.00 C ATOM 1102 OE1 GLU A 76 -11.460 0.669 1.650 1.00 0.00 O ATOM 1103 OE2 GLU A 76 -12.609 -1.094 2.107 1.00 0.00 O ATOM 0 H GLU A 76 -7.351 -0.581 3.294 1.00 0.00 H new ATOM 0 HA GLU A 76 -8.481 -2.871 2.152 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.747 0.105 1.750 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -9.504 -0.937 0.561 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -10.464 -2.244 2.643 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -10.033 -0.812 3.556 1.00 0.00 H new ATOM 1110 N GLU A 77 -7.282 -1.217 -0.393 1.00 0.00 N ATOM 1111 CA GLU A 77 -6.599 -1.408 -1.706 1.00 0.00 C ATOM 1112 C GLU A 77 -5.086 -1.491 -1.495 1.00 0.00 C ATOM 1113 O GLU A 77 -4.396 -2.231 -2.169 1.00 0.00 O ATOM 1114 CB GLU A 77 -6.918 -0.224 -2.621 1.00 0.00 C ATOM 1115 CG GLU A 77 -8.432 -0.106 -2.798 1.00 0.00 C ATOM 1116 CD GLU A 77 -8.743 0.990 -3.818 1.00 0.00 C ATOM 1117 OE1 GLU A 77 -8.517 0.758 -4.993 1.00 0.00 O ATOM 1118 OE2 GLU A 77 -9.202 2.043 -3.405 1.00 0.00 O ATOM 0 H GLU A 77 -7.695 -0.295 -0.249 1.00 0.00 H new ATOM 0 HA GLU A 77 -6.951 -2.332 -2.164 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -6.519 0.696 -2.194 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -6.438 -0.361 -3.590 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -8.845 -1.057 -3.134 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -8.903 0.127 -1.843 1.00 0.00 H new ATOM 1125 N PHE A 78 -4.563 -0.734 -0.571 1.00 0.00 N ATOM 1126 CA PHE A 78 -3.092 -0.768 -0.325 1.00 0.00 C ATOM 1127 C PHE A 78 -2.615 -2.223 -0.258 1.00 0.00 C ATOM 1128 O PHE A 78 -1.460 -2.518 -0.490 1.00 0.00 O ATOM 1129 CB PHE A 78 -2.783 -0.062 1.000 1.00 0.00 C ATOM 1130 CG PHE A 78 -1.289 0.144 1.155 1.00 0.00 C ATOM 1131 CD1 PHE A 78 -0.412 -0.158 0.103 1.00 0.00 C ATOM 1132 CD2 PHE A 78 -0.782 0.645 2.362 1.00 0.00 C ATOM 1133 CE1 PHE A 78 0.965 0.039 0.260 1.00 0.00 C ATOM 1134 CE2 PHE A 78 0.596 0.842 2.516 1.00 0.00 C ATOM 1135 CZ PHE A 78 1.468 0.539 1.466 1.00 0.00 C ATOM 0 H PHE A 78 -5.089 -0.094 0.024 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.574 -0.258 -1.138 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -3.294 0.900 1.034 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -3.163 -0.655 1.832 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -0.799 -0.543 -0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -1.455 0.879 3.174 1.00 0.00 H new ATOM 0 HE1 PHE A 78 1.640 -0.195 -0.550 1.00 0.00 H new ATOM 0 HE2 PHE A 78 0.985 1.228 3.446 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.531 0.691 1.586 1.00 0.00 H new ATOM 1145 N LEU A 79 -3.495 -3.133 0.061 1.00 0.00 N ATOM 1146 CA LEU A 79 -3.092 -4.567 0.146 1.00 0.00 C ATOM 1147 C LEU A 79 -2.758 -5.100 -1.251 1.00 0.00 C ATOM 1148 O LEU A 79 -1.745 -5.741 -1.454 1.00 0.00 O ATOM 1149 CB LEU A 79 -4.244 -5.384 0.736 1.00 0.00 C ATOM 1150 CG LEU A 79 -4.056 -5.519 2.247 1.00 0.00 C ATOM 1151 CD1 LEU A 79 -5.373 -5.964 2.887 1.00 0.00 C ATOM 1152 CD2 LEU A 79 -2.972 -6.559 2.535 1.00 0.00 C ATOM 0 H LEU A 79 -4.476 -2.946 0.267 1.00 0.00 H new ATOM 0 HA LEU A 79 -2.212 -4.654 0.784 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -5.196 -4.898 0.520 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.277 -6.371 0.274 1.00 0.00 H new ATOM 0 HG LEU A 79 -3.756 -4.557 2.663 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -5.240 -6.060 3.964 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -6.146 -5.223 2.682 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -5.673 -6.926 2.471 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -2.838 -6.656 3.612 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -3.271 -7.521 2.119 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -2.034 -6.242 2.079 1.00 0.00 H new ATOM 1164 N VAL A 80 -3.603 -4.848 -2.215 1.00 0.00 N ATOM 1165 CA VAL A 80 -3.335 -5.350 -3.594 1.00 0.00 C ATOM 1166 C VAL A 80 -2.147 -4.600 -4.201 1.00 0.00 C ATOM 1167 O VAL A 80 -1.441 -5.115 -5.045 1.00 0.00 O ATOM 1168 CB VAL A 80 -4.571 -5.130 -4.466 1.00 0.00 C ATOM 1169 CG1 VAL A 80 -4.936 -3.643 -4.471 1.00 0.00 C ATOM 1170 CG2 VAL A 80 -4.274 -5.584 -5.896 1.00 0.00 C ATOM 0 H VAL A 80 -4.467 -4.316 -2.107 1.00 0.00 H new ATOM 0 HA VAL A 80 -3.103 -6.414 -3.547 1.00 0.00 H new ATOM 0 HB VAL A 80 -5.404 -5.708 -4.065 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -5.817 -3.487 -5.093 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -5.148 -3.317 -3.453 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -4.103 -3.065 -4.871 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -5.155 -5.427 -6.518 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -3.440 -5.006 -6.295 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -4.014 -6.643 -5.895 1.00 0.00 H new ATOM 1180 N MET A 81 -1.921 -3.385 -3.784 1.00 0.00 N ATOM 1181 CA MET A 81 -0.780 -2.607 -4.345 1.00 0.00 C ATOM 1182 C MET A 81 0.542 -3.221 -3.879 1.00 0.00 C ATOM 1183 O MET A 81 1.576 -3.021 -4.486 1.00 0.00 O ATOM 1184 CB MET A 81 -0.864 -1.157 -3.866 1.00 0.00 C ATOM 1185 CG MET A 81 0.118 -0.299 -4.663 1.00 0.00 C ATOM 1186 SD MET A 81 -0.134 1.446 -4.257 1.00 0.00 S ATOM 1187 CE MET A 81 -0.189 1.255 -2.458 1.00 0.00 C ATOM 0 H MET A 81 -2.476 -2.898 -3.080 1.00 0.00 H new ATOM 0 HA MET A 81 -0.828 -2.634 -5.434 1.00 0.00 H new ATOM 0 HB2 MET A 81 -1.879 -0.779 -3.992 1.00 0.00 H new ATOM 0 HB3 MET A 81 -0.633 -1.100 -2.802 1.00 0.00 H new ATOM 0 HG2 MET A 81 1.142 -0.592 -4.433 1.00 0.00 H new ATOM 0 HG3 MET A 81 -0.027 -0.459 -5.731 1.00 0.00 H new ATOM 0 HE1 MET A 81 0.068 2.202 -1.984 1.00 0.00 H new ATOM 0 HE2 MET A 81 -1.193 0.958 -2.154 1.00 0.00 H new ATOM 0 HE3 MET A 81 0.524 0.490 -2.151 1.00 0.00 H new ATOM 1197 N MET A 82 0.522 -3.961 -2.805 1.00 0.00 N ATOM 1198 CA MET A 82 1.783 -4.579 -2.306 1.00 0.00 C ATOM 1199 C MET A 82 1.969 -5.960 -2.938 1.00 0.00 C ATOM 1200 O MET A 82 3.073 -6.376 -3.227 1.00 0.00 O ATOM 1201 CB MET A 82 1.716 -4.717 -0.783 1.00 0.00 C ATOM 1202 CG MET A 82 2.954 -4.072 -0.158 1.00 0.00 C ATOM 1203 SD MET A 82 4.289 -5.291 -0.065 1.00 0.00 S ATOM 1204 CE MET A 82 5.457 -4.276 0.873 1.00 0.00 C ATOM 0 H MET A 82 -0.311 -4.164 -2.252 1.00 0.00 H new ATOM 0 HA MET A 82 2.627 -3.944 -2.577 1.00 0.00 H new ATOM 0 HB2 MET A 82 0.813 -4.239 -0.403 1.00 0.00 H new ATOM 0 HB3 MET A 82 1.661 -5.769 -0.504 1.00 0.00 H new ATOM 0 HG2 MET A 82 3.270 -3.215 -0.753 1.00 0.00 H new ATOM 0 HG3 MET A 82 2.718 -3.698 0.838 1.00 0.00 H new ATOM 0 HE1 MET A 82 6.372 -4.842 1.048 1.00 0.00 H new ATOM 0 HE2 MET A 82 5.691 -3.374 0.308 1.00 0.00 H new ATOM 0 HE3 MET A 82 5.013 -4.000 1.829 1.00 0.00 H new ATOM 1214 N VAL A 83 0.901 -6.678 -3.151 1.00 0.00 N ATOM 1215 CA VAL A 83 1.025 -8.032 -3.760 1.00 0.00 C ATOM 1216 C VAL A 83 1.411 -7.900 -5.237 1.00 0.00 C ATOM 1217 O VAL A 83 2.225 -8.647 -5.745 1.00 0.00 O ATOM 1218 CB VAL A 83 -0.310 -8.775 -3.638 1.00 0.00 C ATOM 1219 CG1 VAL A 83 -1.302 -8.237 -4.673 1.00 0.00 C ATOM 1220 CG2 VAL A 83 -0.082 -10.269 -3.879 1.00 0.00 C ATOM 0 H VAL A 83 -0.051 -6.386 -2.930 1.00 0.00 H new ATOM 0 HA VAL A 83 1.798 -8.594 -3.236 1.00 0.00 H new ATOM 0 HB VAL A 83 -0.717 -8.622 -2.639 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -2.249 -8.769 -4.581 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -1.466 -7.173 -4.501 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -0.899 -8.385 -5.675 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -1.030 -10.800 -3.793 1.00 0.00 H new ATOM 0 HG22 VAL A 83 0.328 -10.418 -4.878 1.00 0.00 H new ATOM 0 HG23 VAL A 83 0.618 -10.654 -3.138 1.00 0.00 H new ATOM 1230 N ARG A 84 0.835 -6.955 -5.928 1.00 0.00 N ATOM 1231 CA ARG A 84 1.168 -6.776 -7.369 1.00 0.00 C ATOM 1232 C ARG A 84 2.685 -6.663 -7.531 1.00 0.00 C ATOM 1233 O ARG A 84 3.359 -7.624 -7.842 1.00 0.00 O ATOM 1234 CB ARG A 84 0.499 -5.503 -7.892 1.00 0.00 C ATOM 1235 CG ARG A 84 -0.794 -5.868 -8.622 1.00 0.00 C ATOM 1236 CD ARG A 84 -1.284 -4.663 -9.426 1.00 0.00 C ATOM 1237 NE ARG A 84 -2.730 -4.832 -9.744 1.00 0.00 N ATOM 1238 CZ ARG A 84 -3.519 -3.793 -9.756 1.00 0.00 C ATOM 1239 NH1 ARG A 84 -3.740 -3.128 -8.655 1.00 0.00 N ATOM 1240 NH2 ARG A 84 -4.089 -3.419 -10.869 1.00 0.00 N ATOM 0 H ARG A 84 0.148 -6.299 -5.557 1.00 0.00 H new ATOM 0 HA ARG A 84 0.807 -7.634 -7.936 1.00 0.00 H new ATOM 0 HB2 ARG A 84 0.283 -4.827 -7.065 1.00 0.00 H new ATOM 0 HB3 ARG A 84 1.174 -4.976 -8.567 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -0.623 -6.716 -9.285 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -1.555 -6.174 -7.904 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -1.131 -3.746 -8.857 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -0.707 -4.567 -10.346 1.00 0.00 H new ATOM 0 HE ARG A 84 -3.102 -5.759 -9.952 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -3.296 -3.420 -7.785 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -4.357 -2.316 -8.665 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -3.918 -3.939 -11.730 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -4.706 -2.607 -10.878 1.00 0.00 H new ATOM 1254 N GLN A 85 3.230 -5.496 -7.318 1.00 0.00 N ATOM 1255 CA GLN A 85 4.705 -5.331 -7.456 1.00 0.00 C ATOM 1256 C GLN A 85 5.406 -6.339 -6.545 1.00 0.00 C ATOM 1257 O GLN A 85 5.632 -6.083 -5.378 1.00 0.00 O ATOM 1258 CB GLN A 85 5.099 -3.910 -7.048 1.00 0.00 C ATOM 1259 CG GLN A 85 6.608 -3.730 -7.211 1.00 0.00 C ATOM 1260 CD GLN A 85 6.959 -2.247 -7.086 1.00 0.00 C ATOM 1261 OE1 GLN A 85 7.841 -1.759 -7.764 1.00 0.00 O ATOM 1262 NE2 GLN A 85 6.298 -1.503 -6.241 1.00 0.00 N ATOM 0 H GLN A 85 2.720 -4.653 -7.055 1.00 0.00 H new ATOM 0 HA GLN A 85 5.001 -5.503 -8.491 1.00 0.00 H new ATOM 0 HB2 GLN A 85 4.567 -3.184 -7.663 1.00 0.00 H new ATOM 0 HB3 GLN A 85 4.810 -3.724 -6.014 1.00 0.00 H new ATOM 0 HG2 GLN A 85 7.138 -4.306 -6.452 1.00 0.00 H new ATOM 0 HG3 GLN A 85 6.928 -4.110 -8.181 1.00 0.00 H new ATOM 0 HE21 GLN A 85 5.557 -1.913 -5.672 1.00 0.00 H new ATOM 0 HE22 GLN A 85 6.522 -0.512 -6.150 1.00 0.00 H new