USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 417 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 49 MET CE :methyl 152:sc= -2.18 (180deg=-1.58!) USER MOD Set 1.2: A 64 CYS SG : rot -77:sc= -0.549 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 149:sc= 1.16 (180deg=0.473) USER MOD Single : A 34 ASN : amide:sc= -1.23 K(o=-1.2,f=-3!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.806 USER MOD Single : A 41 TYR OH : rot 40:sc=-0.00523 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 50 GLN : amide:sc= -1.74 K(o=-1.7,f=-3.1!) USER MOD Single : A 51 THR OG1 : rot 74:sc= 1.09 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= 0.647 K(o=0.65,f=-9.1!) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 78 LYS NZ :NH3+ -113:sc= 0.647 (180deg=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot -21:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 26 -2.686 3.898 -11.788 1.00 0.00 N ATOM 16 CA VAL A 26 -2.012 4.345 -10.576 1.00 0.00 C ATOM 17 C VAL A 26 -1.329 3.182 -9.865 1.00 0.00 C ATOM 18 O VAL A 26 -1.991 2.273 -9.363 1.00 0.00 O ATOM 19 CB VAL A 26 -2.994 5.022 -9.599 1.00 0.00 C ATOM 20 CG1 VAL A 26 -2.242 5.653 -8.438 1.00 0.00 C ATOM 21 CG2 VAL A 26 -3.842 6.060 -10.322 1.00 0.00 C ATOM 0 HA VAL A 26 -1.261 5.072 -10.885 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.661 4.259 -9.199 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.952 6.126 -7.759 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.686 4.883 -7.903 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.549 6.403 -8.818 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.528 6.526 -9.615 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.194 6.822 -10.754 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.412 5.576 -11.115 1.00 0.00 H new ATOM 31 N MET A 27 -0.001 3.216 -9.828 1.00 0.00 N ATOM 32 CA MET A 27 0.773 2.164 -9.180 1.00 0.00 C ATOM 33 C MET A 27 1.029 2.504 -7.717 1.00 0.00 C ATOM 34 O MET A 27 1.130 3.675 -7.348 1.00 0.00 O ATOM 35 CB MET A 27 2.098 1.947 -9.912 1.00 0.00 C ATOM 36 CG MET A 27 1.964 1.972 -11.426 1.00 0.00 C ATOM 37 SD MET A 27 3.407 1.291 -12.264 1.00 0.00 S ATOM 38 CE MET A 27 2.734 -0.243 -12.895 1.00 0.00 C ATOM 0 H MET A 27 0.562 3.961 -10.239 1.00 0.00 H new ATOM 0 HA MET A 27 0.194 1.241 -9.223 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.805 2.718 -9.605 1.00 0.00 H new ATOM 0 HB3 MET A 27 2.520 0.989 -9.608 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.079 1.406 -11.718 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.809 2.999 -11.756 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.508 -0.783 -13.441 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.382 -0.855 -12.064 1.00 0.00 H new ATOM 0 HE3 MET A 27 1.902 -0.027 -13.565 1.00 0.00 H new ATOM 48 N TRP A 28 1.125 1.473 -6.885 1.00 0.00 N ATOM 49 CA TRP A 28 1.358 1.658 -5.458 1.00 0.00 C ATOM 50 C TRP A 28 2.446 0.719 -4.947 1.00 0.00 C ATOM 51 O TRP A 28 3.083 0.011 -5.721 1.00 0.00 O ATOM 52 CB TRP A 28 0.063 1.416 -4.679 1.00 0.00 C ATOM 53 CG TRP A 28 -1.036 2.367 -5.040 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.728 2.413 -6.216 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.572 3.407 -4.216 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.661 3.423 -6.174 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.584 4.047 -4.957 1.00 0.00 C ATOM 58 CE3 TRP A 28 -1.293 3.862 -2.923 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -3.317 5.116 -4.447 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -2.021 4.921 -2.419 1.00 0.00 C ATOM 61 CH2 TRP A 28 -3.023 5.539 -3.179 1.00 0.00 C ATOM 0 H TRP A 28 1.045 0.498 -7.175 1.00 0.00 H new ATOM 0 HA TRP A 28 1.692 2.684 -5.304 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.276 0.396 -4.860 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.269 1.499 -3.612 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.567 1.753 -7.056 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.305 3.667 -6.926 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.522 3.393 -2.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.090 5.594 -5.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.815 5.280 -1.421 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.574 6.366 -2.756 1.00 0.00 H new ATOM 72 N GLU A 29 2.641 0.723 -3.632 1.00 0.00 N ATOM 73 CA GLU A 29 3.634 -0.127 -2.983 1.00 0.00 C ATOM 74 C GLU A 29 3.182 -0.430 -1.559 1.00 0.00 C ATOM 75 O GLU A 29 2.421 0.341 -0.979 1.00 0.00 O ATOM 76 CB GLU A 29 5.006 0.551 -2.970 1.00 0.00 C ATOM 77 CG GLU A 29 5.019 1.890 -2.250 1.00 0.00 C ATOM 78 CD GLU A 29 6.422 2.423 -2.037 1.00 0.00 C ATOM 79 OE1 GLU A 29 7.202 2.445 -3.012 1.00 0.00 O ATOM 80 OE2 GLU A 29 6.741 2.819 -0.897 1.00 0.00 O ATOM 0 H GLU A 29 2.116 1.314 -2.987 1.00 0.00 H new ATOM 0 HA GLU A 29 3.725 -1.057 -3.543 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.726 -0.115 -2.494 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.339 0.698 -3.998 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.443 2.614 -2.826 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.524 1.784 -1.285 1.00 0.00 H new ATOM 87 N TYR A 30 3.630 -1.549 -0.995 1.00 0.00 N ATOM 88 CA TYR A 30 3.231 -1.912 0.361 1.00 0.00 C ATOM 89 C TYR A 30 4.396 -2.476 1.167 1.00 0.00 C ATOM 90 O TYR A 30 5.247 -3.194 0.640 1.00 0.00 O ATOM 91 CB TYR A 30 2.084 -2.927 0.325 1.00 0.00 C ATOM 92 CG TYR A 30 2.481 -4.285 -0.215 1.00 0.00 C ATOM 93 CD1 TYR A 30 3.259 -5.155 0.539 1.00 0.00 C ATOM 94 CD2 TYR A 30 2.072 -4.698 -1.478 1.00 0.00 C ATOM 95 CE1 TYR A 30 3.619 -6.397 0.051 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.428 -5.939 -1.973 1.00 0.00 C ATOM 97 CZ TYR A 30 3.202 -6.782 -1.204 1.00 0.00 C ATOM 98 OH TYR A 30 3.559 -8.018 -1.694 1.00 0.00 O ATOM 0 H TYR A 30 4.260 -2.211 -1.448 1.00 0.00 H new ATOM 0 HA TYR A 30 2.895 -1.000 0.854 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.689 -3.050 1.333 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.276 -2.526 -0.287 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.588 -4.856 1.523 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.466 -4.039 -2.082 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.224 -7.062 0.650 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.102 -6.246 -2.956 1.00 0.00 H new ATOM 0 HH TYR A 30 3.183 -8.135 -2.592 1.00 0.00 H new ATOM 108 N LYS A 31 4.412 -2.153 2.456 1.00 0.00 N ATOM 109 CA LYS A 31 5.448 -2.628 3.362 1.00 0.00 C ATOM 110 C LYS A 31 4.811 -3.203 4.624 1.00 0.00 C ATOM 111 O LYS A 31 4.175 -2.481 5.391 1.00 0.00 O ATOM 112 CB LYS A 31 6.409 -1.493 3.724 1.00 0.00 C ATOM 113 CG LYS A 31 7.675 -1.965 4.421 1.00 0.00 C ATOM 114 CD LYS A 31 8.692 -0.841 4.544 1.00 0.00 C ATOM 115 CE LYS A 31 8.249 0.202 5.556 1.00 0.00 C ATOM 116 NZ LYS A 31 9.121 1.409 5.529 1.00 0.00 N ATOM 0 H LYS A 31 3.711 -1.558 2.899 1.00 0.00 H new ATOM 0 HA LYS A 31 6.016 -3.412 2.862 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.683 -0.957 2.815 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.892 -0.783 4.370 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.427 -2.343 5.413 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.112 -2.794 3.864 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.656 -1.252 4.842 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.834 -0.369 3.572 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.219 0.494 5.349 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.263 -0.233 6.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.561 2.247 5.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.899 1.291 6.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.513 1.533 4.574 1.00 0.00 H new ATOM 130 N TRP A 32 4.974 -4.504 4.827 1.00 0.00 N ATOM 131 CA TRP A 32 4.404 -5.176 5.989 1.00 0.00 C ATOM 132 C TRP A 32 4.875 -4.525 7.282 1.00 0.00 C ATOM 133 O TRP A 32 4.067 -4.152 8.133 1.00 0.00 O ATOM 134 CB TRP A 32 4.785 -6.656 5.985 1.00 0.00 C ATOM 135 CG TRP A 32 4.294 -7.394 4.776 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.045 -7.835 3.723 1.00 0.00 C ATOM 137 CD2 TRP A 32 2.944 -7.778 4.494 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.244 -8.469 2.805 1.00 0.00 N ATOM 139 CE2 TRP A 32 2.950 -8.448 3.256 1.00 0.00 C ATOM 140 CE3 TRP A 32 1.729 -7.621 5.168 1.00 0.00 C ATOM 141 CZ2 TRP A 32 1.790 -8.959 2.680 1.00 0.00 C ATOM 142 CZ3 TRP A 32 0.579 -8.129 4.596 1.00 0.00 C ATOM 143 CH2 TRP A 32 0.616 -8.792 3.362 1.00 0.00 C ATOM 0 H TRP A 32 5.497 -5.116 4.201 1.00 0.00 H new ATOM 0 HA TRP A 32 3.319 -5.085 5.932 1.00 0.00 H new ATOM 0 HB2 TRP A 32 5.870 -6.744 6.040 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.381 -7.130 6.880 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.113 -7.704 3.627 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.561 -8.887 1.930 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.690 -7.111 6.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 1.816 -9.469 1.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.365 -8.013 5.108 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -0.300 -9.179 2.941 1.00 0.00 H new ATOM 154 N GLU A 33 6.187 -4.395 7.422 1.00 0.00 N ATOM 155 CA GLU A 33 6.772 -3.791 8.614 1.00 0.00 C ATOM 156 C GLU A 33 6.813 -2.270 8.490 1.00 0.00 C ATOM 157 O GLU A 33 6.753 -1.725 7.389 1.00 0.00 O ATOM 158 CB GLU A 33 8.183 -4.337 8.847 1.00 0.00 C ATOM 159 CG GLU A 33 8.241 -5.449 9.883 1.00 0.00 C ATOM 160 CD GLU A 33 9.111 -6.610 9.444 1.00 0.00 C ATOM 161 OE1 GLU A 33 10.351 -6.456 9.442 1.00 0.00 O ATOM 162 OE2 GLU A 33 8.554 -7.674 9.102 1.00 0.00 O ATOM 0 H GLU A 33 6.868 -4.699 6.726 1.00 0.00 H new ATOM 0 HA GLU A 33 6.145 -4.049 9.468 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.580 -4.710 7.903 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.832 -3.521 9.165 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.624 -5.047 10.821 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.232 -5.810 10.080 1.00 0.00 H new ATOM 169 N ASN A 34 6.918 -1.592 9.627 1.00 0.00 N ATOM 170 CA ASN A 34 6.971 -0.135 9.645 1.00 0.00 C ATOM 171 C ASN A 34 8.368 0.347 10.020 1.00 0.00 C ATOM 172 O ASN A 34 8.525 1.322 10.756 1.00 0.00 O ATOM 173 CB ASN A 34 5.942 0.423 10.631 1.00 0.00 C ATOM 174 CG ASN A 34 4.559 -0.159 10.415 1.00 0.00 C ATOM 175 OD1 ASN A 34 4.386 -1.377 10.375 1.00 0.00 O ATOM 176 ND2 ASN A 34 3.566 0.711 10.274 1.00 0.00 N ATOM 0 H ASN A 34 6.968 -2.028 10.548 1.00 0.00 H new ATOM 0 HA ASN A 34 6.734 0.228 8.645 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.267 0.211 11.650 1.00 0.00 H new ATOM 0 HB3 ASN A 34 5.897 1.507 10.530 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.613 0.378 10.126 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.756 1.712 10.314 1.00 0.00 H new ATOM 183 N THR A 35 9.380 -0.348 9.511 1.00 0.00 N ATOM 184 CA THR A 35 10.767 0.001 9.794 1.00 0.00 C ATOM 185 C THR A 35 11.428 0.641 8.580 1.00 0.00 C ATOM 186 O THR A 35 10.942 0.515 7.456 1.00 0.00 O ATOM 187 CB THR A 35 11.556 -1.243 10.211 1.00 0.00 C ATOM 188 OG1 THR A 35 12.060 -1.925 9.075 1.00 0.00 O ATOM 189 CG2 THR A 35 10.739 -2.232 11.010 1.00 0.00 C ATOM 0 H THR A 35 9.265 -1.157 8.900 1.00 0.00 H new ATOM 0 HA THR A 35 10.769 0.721 10.613 1.00 0.00 H new ATOM 0 HB THR A 35 12.364 -0.870 10.840 1.00 0.00 H new ATOM 0 HG1 THR A 35 12.562 -2.715 9.364 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.360 -3.089 11.272 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.377 -1.754 11.920 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.890 -2.568 10.415 1.00 0.00 H new ATOM 197 N GLY A 36 12.549 1.313 8.812 1.00 0.00 N ATOM 198 CA GLY A 36 13.270 1.944 7.725 1.00 0.00 C ATOM 199 C GLY A 36 14.075 0.944 6.914 1.00 0.00 C ATOM 200 O GLY A 36 14.678 1.299 5.901 1.00 0.00 O ATOM 0 H GLY A 36 12.971 1.432 9.733 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.563 2.455 7.071 1.00 0.00 H new ATOM 0 HA3 GLY A 36 13.939 2.705 8.128 1.00 0.00 H new ATOM 204 N ASP A 37 14.082 -0.310 7.361 1.00 0.00 N ATOM 205 CA ASP A 37 14.814 -1.366 6.674 1.00 0.00 C ATOM 206 C ASP A 37 13.858 -2.369 6.032 1.00 0.00 C ATOM 207 O ASP A 37 14.226 -3.067 5.088 1.00 0.00 O ATOM 208 CB ASP A 37 15.745 -2.088 7.651 1.00 0.00 C ATOM 209 CG ASP A 37 16.720 -1.143 8.326 1.00 0.00 C ATOM 210 OD1 ASP A 37 17.519 -0.503 7.611 1.00 0.00 O ATOM 211 OD2 ASP A 37 16.684 -1.043 9.571 1.00 0.00 O ATOM 0 H ASP A 37 13.587 -0.618 8.198 1.00 0.00 H new ATOM 0 HA ASP A 37 15.409 -0.904 5.886 1.00 0.00 H new ATOM 0 HB2 ASP A 37 15.149 -2.594 8.410 1.00 0.00 H new ATOM 0 HB3 ASP A 37 16.301 -2.859 7.117 1.00 0.00 H new ATOM 216 N ALA A 38 12.628 -2.437 6.549 1.00 0.00 N ATOM 217 CA ALA A 38 11.620 -3.357 6.023 1.00 0.00 C ATOM 218 C ALA A 38 11.631 -3.384 4.496 1.00 0.00 C ATOM 219 O ALA A 38 12.028 -2.414 3.851 1.00 0.00 O ATOM 220 CB ALA A 38 10.238 -2.969 6.528 1.00 0.00 C ATOM 0 H ALA A 38 12.308 -1.866 7.331 1.00 0.00 H new ATOM 0 HA ALA A 38 11.865 -4.358 6.379 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.497 -3.662 6.129 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.224 -3.010 7.617 1.00 0.00 H new ATOM 0 HB3 ALA A 38 10.002 -1.957 6.200 1.00 0.00 H new ATOM 226 N GLU A 39 11.193 -4.502 3.927 1.00 0.00 N ATOM 227 CA GLU A 39 11.152 -4.655 2.477 1.00 0.00 C ATOM 228 C GLU A 39 10.330 -3.546 1.838 1.00 0.00 C ATOM 229 O GLU A 39 9.877 -2.623 2.514 1.00 0.00 O ATOM 230 CB GLU A 39 10.569 -6.020 2.102 1.00 0.00 C ATOM 231 CG GLU A 39 11.174 -7.180 2.880 1.00 0.00 C ATOM 232 CD GLU A 39 12.691 -7.168 2.865 1.00 0.00 C ATOM 233 OE1 GLU A 39 13.276 -7.306 1.771 1.00 0.00 O ATOM 234 OE2 GLU A 39 13.293 -7.019 3.949 1.00 0.00 O ATOM 0 H GLU A 39 10.862 -5.315 4.447 1.00 0.00 H new ATOM 0 HA GLU A 39 12.173 -4.589 2.101 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.492 -6.004 2.271 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.722 -6.190 1.036 1.00 0.00 H new ATOM 0 HG2 GLU A 39 10.825 -7.141 3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.818 -8.120 2.458 1.00 0.00 H new ATOM 241 N LEU A 40 10.142 -3.643 0.530 1.00 0.00 N ATOM 242 CA LEU A 40 9.374 -2.647 -0.207 1.00 0.00 C ATOM 243 C LEU A 40 8.817 -3.234 -1.499 1.00 0.00 C ATOM 244 O LEU A 40 9.463 -3.188 -2.546 1.00 0.00 O ATOM 245 CB LEU A 40 10.244 -1.427 -0.517 1.00 0.00 C ATOM 246 CG LEU A 40 9.561 -0.077 -0.297 1.00 0.00 C ATOM 247 CD1 LEU A 40 8.401 0.097 -1.265 1.00 0.00 C ATOM 248 CD2 LEU A 40 9.079 0.047 1.140 1.00 0.00 C ATOM 0 H LEU A 40 10.510 -4.401 -0.044 1.00 0.00 H new ATOM 0 HA LEU A 40 8.537 -2.336 0.418 1.00 0.00 H new ATOM 0 HB2 LEU A 40 11.139 -1.470 0.103 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.572 -1.487 -1.555 1.00 0.00 H new ATOM 0 HG LEU A 40 10.288 0.713 -0.486 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.926 1.063 -1.094 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.772 0.051 -2.289 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.672 -0.698 -1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.595 1.014 1.279 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.367 -0.750 1.355 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.929 -0.034 1.817 1.00 0.00 H new ATOM 260 N TYR A 41 7.609 -3.777 -1.415 1.00 0.00 N ATOM 261 CA TYR A 41 6.952 -4.367 -2.574 1.00 0.00 C ATOM 262 C TYR A 41 5.639 -3.650 -2.859 1.00 0.00 C ATOM 263 O TYR A 41 5.428 -2.525 -2.411 1.00 0.00 O ATOM 264 CB TYR A 41 6.694 -5.857 -2.341 1.00 0.00 C ATOM 265 CG TYR A 41 7.859 -6.591 -1.717 1.00 0.00 C ATOM 266 CD1 TYR A 41 9.161 -6.361 -2.146 1.00 0.00 C ATOM 267 CD2 TYR A 41 7.657 -7.514 -0.698 1.00 0.00 C ATOM 268 CE1 TYR A 41 10.227 -7.032 -1.577 1.00 0.00 C ATOM 269 CE2 TYR A 41 8.718 -8.188 -0.125 1.00 0.00 C ATOM 270 CZ TYR A 41 10.002 -7.943 -0.567 1.00 0.00 C ATOM 271 OH TYR A 41 11.061 -8.612 0.002 1.00 0.00 O ATOM 0 H TYR A 41 7.064 -3.821 -0.554 1.00 0.00 H new ATOM 0 HA TYR A 41 7.609 -4.256 -3.436 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.821 -5.968 -1.698 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.450 -6.327 -3.294 1.00 0.00 H new ATOM 0 HD1 TYR A 41 9.342 -5.647 -2.936 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.654 -7.708 -0.348 1.00 0.00 H new ATOM 0 HE1 TYR A 41 11.233 -6.843 -1.922 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.543 -8.903 0.665 1.00 0.00 H new ATOM 0 HH TYR A 41 11.817 -7.997 0.109 1.00 0.00 H new ATOM 281 N GLY A 42 4.757 -4.309 -3.601 1.00 0.00 N ATOM 282 CA GLY A 42 3.476 -3.725 -3.921 1.00 0.00 C ATOM 283 C GLY A 42 3.458 -2.895 -5.195 1.00 0.00 C ATOM 284 O GLY A 42 2.481 -2.188 -5.432 1.00 0.00 O ATOM 0 H GLY A 42 4.911 -5.241 -3.986 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.740 -4.524 -4.013 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.160 -3.096 -3.089 1.00 0.00 H new ATOM 288 N PRO A 43 4.496 -2.954 -6.060 1.00 0.00 N ATOM 289 CA PRO A 43 4.504 -2.178 -7.303 1.00 0.00 C ATOM 290 C PRO A 43 3.504 -2.720 -8.319 1.00 0.00 C ATOM 291 O PRO A 43 3.864 -3.047 -9.451 1.00 0.00 O ATOM 292 CB PRO A 43 5.935 -2.333 -7.818 1.00 0.00 C ATOM 293 CG PRO A 43 6.407 -3.621 -7.244 1.00 0.00 C ATOM 294 CD PRO A 43 5.715 -3.774 -5.916 1.00 0.00 C ATOM 0 HA PRO A 43 4.215 -1.140 -7.140 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.964 -2.351 -8.907 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.563 -1.503 -7.496 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.165 -4.453 -7.906 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.490 -3.617 -7.119 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.474 -4.816 -5.708 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.340 -3.421 -5.096 1.00 0.00 H new ATOM 302 N PHE A 44 2.248 -2.813 -7.900 1.00 0.00 N ATOM 303 CA PHE A 44 1.184 -3.315 -8.757 1.00 0.00 C ATOM 304 C PHE A 44 0.094 -2.263 -8.922 1.00 0.00 C ATOM 305 O PHE A 44 0.046 -1.284 -8.177 1.00 0.00 O ATOM 306 CB PHE A 44 0.599 -4.604 -8.171 1.00 0.00 C ATOM 307 CG PHE A 44 1.641 -5.524 -7.592 1.00 0.00 C ATOM 308 CD1 PHE A 44 2.307 -6.433 -8.398 1.00 0.00 C ATOM 309 CD2 PHE A 44 1.955 -5.476 -6.242 1.00 0.00 C ATOM 310 CE1 PHE A 44 3.267 -7.277 -7.867 1.00 0.00 C ATOM 311 CE2 PHE A 44 2.912 -6.317 -5.707 1.00 0.00 C ATOM 312 CZ PHE A 44 3.569 -7.218 -6.520 1.00 0.00 C ATOM 0 H PHE A 44 1.941 -2.545 -6.965 1.00 0.00 H new ATOM 0 HA PHE A 44 1.601 -3.536 -9.740 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.121 -4.347 -7.394 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.051 -5.133 -8.951 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.075 -6.484 -9.452 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.445 -4.772 -5.601 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.780 -7.981 -8.505 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.146 -6.269 -4.654 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.318 -7.876 -6.104 1.00 0.00 H new ATOM 322 N THR A 45 -0.774 -2.464 -9.904 1.00 0.00 N ATOM 323 CA THR A 45 -1.859 -1.524 -10.168 1.00 0.00 C ATOM 324 C THR A 45 -2.771 -1.388 -8.956 1.00 0.00 C ATOM 325 O THR A 45 -2.967 -2.345 -8.208 1.00 0.00 O ATOM 326 CB THR A 45 -2.669 -1.976 -11.383 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.392 -3.159 -11.094 1.00 0.00 O ATOM 328 CG2 THR A 45 -1.815 -2.246 -12.604 1.00 0.00 C ATOM 0 H THR A 45 -0.750 -3.268 -10.531 1.00 0.00 H new ATOM 0 HA THR A 45 -1.417 -0.550 -10.376 1.00 0.00 H new ATOM 0 HB THR A 45 -3.342 -1.148 -11.605 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.905 -3.430 -11.884 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.451 -2.563 -13.430 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.283 -1.337 -12.884 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.095 -3.033 -12.378 1.00 0.00 H new ATOM 336 N SER A 46 -3.335 -0.195 -8.771 1.00 0.00 N ATOM 337 CA SER A 46 -4.237 0.058 -7.651 1.00 0.00 C ATOM 338 C SER A 46 -5.264 -1.063 -7.544 1.00 0.00 C ATOM 339 O SER A 46 -5.706 -1.420 -6.452 1.00 0.00 O ATOM 340 CB SER A 46 -4.947 1.401 -7.830 1.00 0.00 C ATOM 341 OG SER A 46 -5.685 1.432 -9.040 1.00 0.00 O ATOM 0 H SER A 46 -3.183 0.608 -9.381 1.00 0.00 H new ATOM 0 HA SER A 46 -3.650 0.093 -6.733 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.616 1.577 -6.988 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.213 2.207 -7.828 1.00 0.00 H new ATOM 0 HG SER A 46 -6.130 2.300 -9.129 1.00 0.00 H new ATOM 347 N ALA A 47 -5.621 -1.621 -8.695 1.00 0.00 N ATOM 348 CA ALA A 47 -6.574 -2.715 -8.756 1.00 0.00 C ATOM 349 C ALA A 47 -6.032 -3.932 -8.020 1.00 0.00 C ATOM 350 O ALA A 47 -6.755 -4.600 -7.281 1.00 0.00 O ATOM 351 CB ALA A 47 -6.866 -3.059 -10.208 1.00 0.00 C ATOM 0 H ALA A 47 -5.260 -1.329 -9.603 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.500 -2.407 -8.271 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.581 -3.880 -10.251 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.284 -2.187 -10.711 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.942 -3.356 -10.704 1.00 0.00 H new ATOM 357 N GLN A 48 -4.747 -4.205 -8.222 1.00 0.00 N ATOM 358 CA GLN A 48 -4.095 -5.333 -7.574 1.00 0.00 C ATOM 359 C GLN A 48 -3.946 -5.075 -6.078 1.00 0.00 C ATOM 360 O GLN A 48 -3.895 -6.008 -5.276 1.00 0.00 O ATOM 361 CB GLN A 48 -2.726 -5.588 -8.209 1.00 0.00 C ATOM 362 CG GLN A 48 -2.218 -7.008 -8.013 1.00 0.00 C ATOM 363 CD GLN A 48 -2.665 -7.945 -9.118 1.00 0.00 C ATOM 364 OE1 GLN A 48 -2.313 -7.762 -10.283 1.00 0.00 O ATOM 365 NE2 GLN A 48 -3.445 -8.957 -8.756 1.00 0.00 N ATOM 0 H GLN A 48 -4.137 -3.659 -8.830 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.715 -6.219 -7.711 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -2.785 -5.377 -9.277 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.003 -4.891 -7.786 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.129 -6.997 -7.969 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.572 -7.388 -7.055 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.712 -9.070 -7.778 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -3.777 -9.621 -9.456 1.00 0.00 H new ATOM 374 N MET A 49 -3.898 -3.799 -5.710 1.00 0.00 N ATOM 375 CA MET A 49 -3.777 -3.407 -4.310 1.00 0.00 C ATOM 376 C MET A 49 -5.115 -3.579 -3.604 1.00 0.00 C ATOM 377 O MET A 49 -5.190 -4.141 -2.512 1.00 0.00 O ATOM 378 CB MET A 49 -3.313 -1.954 -4.199 1.00 0.00 C ATOM 379 CG MET A 49 -1.817 -1.772 -4.399 1.00 0.00 C ATOM 380 SD MET A 49 -0.960 -1.291 -2.886 1.00 0.00 S ATOM 381 CE MET A 49 -1.726 -2.388 -1.694 1.00 0.00 C ATOM 0 H MET A 49 -3.941 -3.017 -6.363 1.00 0.00 H new ATOM 0 HA MET A 49 -3.035 -4.048 -3.833 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.845 -1.355 -4.938 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.589 -1.568 -3.218 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.390 -2.703 -4.773 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.647 -1.014 -5.163 1.00 0.00 H new ATOM 0 HE1 MET A 49 -1.027 -2.587 -0.882 1.00 0.00 H new ATOM 0 HE2 MET A 49 -2.625 -1.919 -1.293 1.00 0.00 H new ATOM 0 HE3 MET A 49 -1.993 -3.326 -2.181 1.00 0.00 H new ATOM 391 N GLN A 50 -6.172 -3.098 -4.250 1.00 0.00 N ATOM 392 CA GLN A 50 -7.518 -3.201 -3.704 1.00 0.00 C ATOM 393 C GLN A 50 -7.898 -4.666 -3.511 1.00 0.00 C ATOM 394 O GLN A 50 -8.616 -5.014 -2.575 1.00 0.00 O ATOM 395 CB GLN A 50 -8.515 -2.506 -4.640 1.00 0.00 C ATOM 396 CG GLN A 50 -9.974 -2.778 -4.309 1.00 0.00 C ATOM 397 CD GLN A 50 -10.409 -2.139 -3.004 1.00 0.00 C ATOM 398 OE1 GLN A 50 -11.090 -1.114 -3.000 1.00 0.00 O ATOM 399 NE2 GLN A 50 -10.017 -2.742 -1.887 1.00 0.00 N ATOM 0 H GLN A 50 -6.121 -2.632 -5.156 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.547 -2.707 -2.733 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.340 -1.431 -4.605 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.320 -2.827 -5.663 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.601 -2.404 -5.118 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.135 -3.855 -4.252 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.453 -3.590 -1.936 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -10.280 -2.357 -0.980 1.00 0.00 H new ATOM 408 N THR A 51 -7.402 -5.522 -4.401 1.00 0.00 N ATOM 409 CA THR A 51 -7.681 -6.949 -4.325 1.00 0.00 C ATOM 410 C THR A 51 -7.067 -7.547 -3.064 1.00 0.00 C ATOM 411 O THR A 51 -7.770 -8.127 -2.234 1.00 0.00 O ATOM 412 CB THR A 51 -7.139 -7.664 -5.565 1.00 0.00 C ATOM 413 OG1 THR A 51 -7.751 -7.161 -6.740 1.00 0.00 O ATOM 414 CG2 THR A 51 -7.360 -9.163 -5.539 1.00 0.00 C ATOM 0 H THR A 51 -6.805 -5.250 -5.182 1.00 0.00 H new ATOM 0 HA THR A 51 -8.762 -7.087 -4.285 1.00 0.00 H new ATOM 0 HB THR A 51 -6.066 -7.472 -5.563 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.394 -6.271 -6.939 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.952 -9.607 -6.447 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.859 -9.590 -4.670 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.428 -9.372 -5.481 1.00 0.00 H new ATOM 422 N TRP A 52 -5.752 -7.397 -2.922 1.00 0.00 N ATOM 423 CA TRP A 52 -5.046 -7.917 -1.757 1.00 0.00 C ATOM 424 C TRP A 52 -5.626 -7.330 -0.474 1.00 0.00 C ATOM 425 O TRP A 52 -5.868 -8.046 0.496 1.00 0.00 O ATOM 426 CB TRP A 52 -3.556 -7.590 -1.852 1.00 0.00 C ATOM 427 CG TRP A 52 -2.787 -8.556 -2.700 1.00 0.00 C ATOM 428 CD1 TRP A 52 -2.766 -9.916 -2.583 1.00 0.00 C ATOM 429 CD2 TRP A 52 -1.926 -8.234 -3.796 1.00 0.00 C ATOM 430 NE1 TRP A 52 -1.944 -10.459 -3.540 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.416 -9.447 -4.298 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.536 -7.037 -4.402 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -0.538 -9.495 -5.377 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -0.666 -7.087 -5.473 1.00 0.00 C ATOM 435 CH2 TRP A 52 -0.174 -8.308 -5.952 1.00 0.00 C ATOM 0 H TRP A 52 -5.156 -6.920 -3.599 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.171 -9.000 -1.734 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.437 -6.586 -2.260 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.129 -7.579 -0.849 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.316 -10.482 -1.846 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.757 -11.454 -3.666 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.908 -6.090 -4.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.158 -10.436 -5.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.359 -6.168 -5.950 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.506 -8.312 -6.791 1.00 0.00 H new ATOM 446 N VAL A 53 -5.848 -6.020 -0.484 1.00 0.00 N ATOM 447 CA VAL A 53 -6.404 -5.328 0.672 1.00 0.00 C ATOM 448 C VAL A 53 -7.827 -5.798 0.951 1.00 0.00 C ATOM 449 O VAL A 53 -8.193 -6.060 2.097 1.00 0.00 O ATOM 450 CB VAL A 53 -6.402 -3.801 0.458 1.00 0.00 C ATOM 451 CG1 VAL A 53 -6.976 -3.083 1.670 1.00 0.00 C ATOM 452 CG2 VAL A 53 -4.993 -3.308 0.159 1.00 0.00 C ATOM 0 H VAL A 53 -5.651 -5.416 -1.282 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.774 -5.565 1.529 1.00 0.00 H new ATOM 0 HB VAL A 53 -7.036 -3.575 -0.399 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -6.964 -2.007 1.495 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -8.002 -3.412 1.836 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.374 -3.314 2.549 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.009 -2.228 0.011 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.338 -3.549 0.996 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.622 -3.793 -0.744 1.00 0.00 H new ATOM 462 N SER A 54 -8.624 -5.902 -0.105 1.00 0.00 N ATOM 463 CA SER A 54 -10.010 -6.341 0.019 1.00 0.00 C ATOM 464 C SER A 54 -10.087 -7.847 0.251 1.00 0.00 C ATOM 465 O SER A 54 -11.009 -8.338 0.903 1.00 0.00 O ATOM 466 CB SER A 54 -10.800 -5.966 -1.236 1.00 0.00 C ATOM 467 OG SER A 54 -12.130 -6.453 -1.165 1.00 0.00 O ATOM 0 H SER A 54 -8.334 -5.688 -1.059 1.00 0.00 H new ATOM 0 HA SER A 54 -10.448 -5.837 0.880 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.812 -4.882 -1.352 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.306 -6.376 -2.117 1.00 0.00 H new ATOM 0 HG SER A 54 -12.615 -6.199 -1.978 1.00 0.00 H new ATOM 473 N GLU A 55 -9.114 -8.577 -0.287 1.00 0.00 N ATOM 474 CA GLU A 55 -9.077 -10.027 -0.139 1.00 0.00 C ATOM 475 C GLU A 55 -8.881 -10.420 1.322 1.00 0.00 C ATOM 476 O GLU A 55 -9.381 -11.452 1.769 1.00 0.00 O ATOM 477 CB GLU A 55 -7.957 -10.622 -0.994 1.00 0.00 C ATOM 478 CG GLU A 55 -8.386 -10.953 -2.413 1.00 0.00 C ATOM 479 CD GLU A 55 -9.106 -12.284 -2.509 1.00 0.00 C ATOM 480 OE1 GLU A 55 -10.332 -12.315 -2.274 1.00 0.00 O ATOM 481 OE2 GLU A 55 -8.444 -13.297 -2.817 1.00 0.00 O ATOM 0 H GLU A 55 -8.342 -8.188 -0.828 1.00 0.00 H new ATOM 0 HA GLU A 55 -10.033 -10.425 -0.479 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.125 -9.918 -1.030 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.587 -11.528 -0.514 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -9.039 -10.163 -2.785 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.508 -10.971 -3.059 1.00 0.00 H new ATOM 488 N GLY A 56 -8.151 -9.591 2.061 1.00 0.00 N ATOM 489 CA GLY A 56 -7.904 -9.871 3.464 1.00 0.00 C ATOM 490 C GLY A 56 -6.441 -10.143 3.763 1.00 0.00 C ATOM 491 O GLY A 56 -6.082 -10.451 4.900 1.00 0.00 O ATOM 0 H GLY A 56 -7.726 -8.731 1.714 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.241 -9.025 4.063 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -8.498 -10.733 3.767 1.00 0.00 H new ATOM 495 N TYR A 57 -5.591 -10.029 2.745 1.00 0.00 N ATOM 496 CA TYR A 57 -4.161 -10.266 2.913 1.00 0.00 C ATOM 497 C TYR A 57 -3.581 -9.350 3.987 1.00 0.00 C ATOM 498 O TYR A 57 -2.656 -9.729 4.706 1.00 0.00 O ATOM 499 CB TYR A 57 -3.429 -10.049 1.586 1.00 0.00 C ATOM 500 CG TYR A 57 -2.864 -11.319 0.991 1.00 0.00 C ATOM 501 CD1 TYR A 57 -3.666 -12.438 0.804 1.00 0.00 C ATOM 502 CD2 TYR A 57 -1.529 -11.399 0.616 1.00 0.00 C ATOM 503 CE1 TYR A 57 -3.153 -13.600 0.261 1.00 0.00 C ATOM 504 CE2 TYR A 57 -1.008 -12.557 0.072 1.00 0.00 C ATOM 505 CZ TYR A 57 -1.824 -13.655 -0.104 1.00 0.00 C ATOM 506 OH TYR A 57 -1.309 -14.811 -0.644 1.00 0.00 O ATOM 0 H TYR A 57 -5.868 -9.774 1.797 1.00 0.00 H new ATOM 0 HA TYR A 57 -4.022 -11.299 3.231 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -4.117 -9.598 0.871 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.618 -9.338 1.740 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.707 -12.399 1.088 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.887 -10.541 0.752 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -3.790 -14.461 0.123 1.00 0.00 H new ATOM 0 HE2 TYR A 57 0.032 -12.602 -0.214 1.00 0.00 H new ATOM 0 HH TYR A 57 -0.359 -14.682 -0.847 1.00 0.00 H new ATOM 516 N PHE A 58 -4.131 -8.146 4.090 1.00 0.00 N ATOM 517 CA PHE A 58 -3.670 -7.175 5.077 1.00 0.00 C ATOM 518 C PHE A 58 -4.741 -6.934 6.137 1.00 0.00 C ATOM 519 O PHE A 58 -5.438 -5.919 6.107 1.00 0.00 O ATOM 520 CB PHE A 58 -3.298 -5.851 4.398 1.00 0.00 C ATOM 521 CG PHE A 58 -2.671 -6.013 3.040 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.854 -7.098 2.759 1.00 0.00 C ATOM 523 CD2 PHE A 58 -2.900 -5.077 2.045 1.00 0.00 C ATOM 524 CE1 PHE A 58 -1.280 -7.245 1.510 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.328 -5.219 0.795 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.517 -6.304 0.527 1.00 0.00 C ATOM 0 H PHE A 58 -4.897 -7.818 3.502 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.783 -7.582 5.563 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.195 -5.240 4.302 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.608 -5.306 5.042 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.664 -7.836 3.524 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.533 -4.226 2.248 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.647 -8.095 1.303 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.515 -4.482 0.028 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.069 -6.417 -0.449 1.00 0.00 H new ATOM 536 N PRO A 59 -4.887 -7.868 7.091 1.00 0.00 N ATOM 537 CA PRO A 59 -5.881 -7.754 8.163 1.00 0.00 C ATOM 538 C PRO A 59 -5.551 -6.632 9.141 1.00 0.00 C ATOM 539 O PRO A 59 -6.443 -6.039 9.746 1.00 0.00 O ATOM 540 CB PRO A 59 -5.811 -9.113 8.863 1.00 0.00 C ATOM 541 CG PRO A 59 -4.443 -9.623 8.569 1.00 0.00 C ATOM 542 CD PRO A 59 -4.097 -9.110 7.198 1.00 0.00 C ATOM 0 HA PRO A 59 -6.871 -7.512 7.776 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.974 -9.014 9.936 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.576 -9.792 8.486 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.727 -9.269 9.311 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.418 -10.712 8.596 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -3.029 -8.917 7.098 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.366 -9.826 6.421 1.00 0.00 H new ATOM 550 N ASP A 60 -4.262 -6.348 9.292 1.00 0.00 N ATOM 551 CA ASP A 60 -3.811 -5.300 10.197 1.00 0.00 C ATOM 552 C ASP A 60 -3.370 -4.054 9.427 1.00 0.00 C ATOM 553 O ASP A 60 -2.965 -3.058 10.025 1.00 0.00 O ATOM 554 CB ASP A 60 -2.660 -5.814 11.063 1.00 0.00 C ATOM 555 CG ASP A 60 -2.160 -4.776 12.048 1.00 0.00 C ATOM 556 OD1 ASP A 60 -1.320 -3.940 11.653 1.00 0.00 O ATOM 557 OD2 ASP A 60 -2.606 -4.799 13.215 1.00 0.00 O ATOM 0 H ASP A 60 -3.511 -6.830 8.798 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.649 -5.024 10.837 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.988 -6.698 11.609 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.837 -6.124 10.419 1.00 0.00 H new ATOM 562 N GLY A 61 -3.449 -4.116 8.099 1.00 0.00 N ATOM 563 CA GLY A 61 -3.050 -2.986 7.283 1.00 0.00 C ATOM 564 C GLY A 61 -1.586 -3.043 6.897 1.00 0.00 C ATOM 565 O GLY A 61 -0.801 -3.760 7.519 1.00 0.00 O ATOM 0 H GLY A 61 -3.781 -4.927 7.577 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.660 -2.959 6.380 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -3.244 -2.062 7.827 1.00 0.00 H new ATOM 569 N VAL A 62 -1.215 -2.289 5.869 1.00 0.00 N ATOM 570 CA VAL A 62 0.164 -2.260 5.404 1.00 0.00 C ATOM 571 C VAL A 62 0.600 -0.843 5.057 1.00 0.00 C ATOM 572 O VAL A 62 -0.230 0.053 4.900 1.00 0.00 O ATOM 573 CB VAL A 62 0.362 -3.155 4.166 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.363 -4.622 4.559 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.712 -2.875 3.125 1.00 0.00 C ATOM 0 H VAL A 62 -1.851 -1.690 5.342 1.00 0.00 H new ATOM 0 HA VAL A 62 0.776 -2.639 6.222 1.00 0.00 H new ATOM 0 HB VAL A 62 1.331 -2.921 3.726 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.504 -5.237 3.670 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.174 -4.810 5.262 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.589 -4.874 5.027 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.555 -3.517 2.258 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.694 -3.076 3.552 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.657 -1.831 2.818 1.00 0.00 H new ATOM 585 N TYR A 63 1.906 -0.652 4.924 1.00 0.00 N ATOM 586 CA TYR A 63 2.456 0.648 4.582 1.00 0.00 C ATOM 587 C TYR A 63 2.324 0.894 3.083 1.00 0.00 C ATOM 588 O TYR A 63 3.255 0.639 2.319 1.00 0.00 O ATOM 589 CB TYR A 63 3.924 0.724 5.006 1.00 0.00 C ATOM 590 CG TYR A 63 4.193 1.746 6.087 1.00 0.00 C ATOM 591 CD1 TYR A 63 3.300 1.930 7.135 1.00 0.00 C ATOM 592 CD2 TYR A 63 5.341 2.527 6.060 1.00 0.00 C ATOM 593 CE1 TYR A 63 3.544 2.863 8.125 1.00 0.00 C ATOM 594 CE2 TYR A 63 5.593 3.461 7.046 1.00 0.00 C ATOM 595 CZ TYR A 63 4.691 3.626 8.075 1.00 0.00 C ATOM 596 OH TYR A 63 4.938 4.556 9.060 1.00 0.00 O ATOM 0 H TYR A 63 2.604 -1.385 5.049 1.00 0.00 H new ATOM 0 HA TYR A 63 1.898 1.420 5.113 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.242 -0.257 5.359 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.533 0.962 4.134 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.400 1.334 7.177 1.00 0.00 H new ATOM 0 HD2 TYR A 63 6.049 2.402 5.254 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.840 2.994 8.933 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.492 4.059 7.011 1.00 0.00 H new ATOM 0 HH TYR A 63 5.788 5.008 8.877 1.00 0.00 H new ATOM 606 N CYS A 64 1.157 1.374 2.669 1.00 0.00 N ATOM 607 CA CYS A 64 0.900 1.635 1.258 1.00 0.00 C ATOM 608 C CYS A 64 1.449 2.993 0.834 1.00 0.00 C ATOM 609 O CYS A 64 1.445 3.950 1.610 1.00 0.00 O ATOM 610 CB CYS A 64 -0.600 1.564 0.966 1.00 0.00 C ATOM 611 SG CYS A 64 -1.164 -0.061 0.406 1.00 0.00 S ATOM 0 H CYS A 64 0.376 1.590 3.288 1.00 0.00 H new ATOM 0 HA CYS A 64 1.414 0.866 0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.149 1.837 1.867 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.847 2.305 0.206 1.00 0.00 H new ATOM 0 HG CYS A 64 -0.843 -0.225 -0.843 1.00 0.00 H new ATOM 617 N ARG A 65 1.922 3.065 -0.407 1.00 0.00 N ATOM 618 CA ARG A 65 2.478 4.293 -0.952 1.00 0.00 C ATOM 619 C ARG A 65 2.394 4.274 -2.479 1.00 0.00 C ATOM 620 O ARG A 65 2.372 3.208 -3.093 1.00 0.00 O ATOM 621 CB ARG A 65 3.932 4.455 -0.480 1.00 0.00 C ATOM 622 CG ARG A 65 4.849 5.162 -1.468 1.00 0.00 C ATOM 623 CD ARG A 65 4.573 6.656 -1.522 1.00 0.00 C ATOM 624 NE ARG A 65 5.752 7.443 -1.165 1.00 0.00 N ATOM 625 CZ ARG A 65 6.739 7.728 -2.011 1.00 0.00 C ATOM 626 NH1 ARG A 65 6.696 7.297 -3.265 1.00 0.00 N ATOM 627 NH2 ARG A 65 7.774 8.449 -1.601 1.00 0.00 N ATOM 0 H ARG A 65 1.930 2.278 -1.056 1.00 0.00 H new ATOM 0 HA ARG A 65 1.901 5.145 -0.593 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.935 5.010 0.458 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.342 3.468 -0.267 1.00 0.00 H new ATOM 0 HG2 ARG A 65 5.888 4.994 -1.184 1.00 0.00 H new ATOM 0 HG3 ARG A 65 4.716 4.731 -2.460 1.00 0.00 H new ATOM 0 HD2 ARG A 65 4.245 6.928 -2.525 1.00 0.00 H new ATOM 0 HD3 ARG A 65 3.756 6.899 -0.843 1.00 0.00 H new ATOM 0 HE ARG A 65 5.822 7.795 -0.210 1.00 0.00 H new ATOM 0 HH11 ARG A 65 5.902 6.743 -3.587 1.00 0.00 H new ATOM 0 HH12 ARG A 65 7.457 7.520 -3.907 1.00 0.00 H new ATOM 0 HH21 ARG A 65 7.813 8.784 -0.638 1.00 0.00 H new ATOM 0 HH22 ARG A 65 8.531 8.668 -2.248 1.00 0.00 H new ATOM 641 N LYS A 66 2.341 5.454 -3.084 1.00 0.00 N ATOM 642 CA LYS A 66 2.258 5.566 -4.533 1.00 0.00 C ATOM 643 C LYS A 66 3.650 5.636 -5.153 1.00 0.00 C ATOM 644 O LYS A 66 4.522 6.355 -4.666 1.00 0.00 O ATOM 645 CB LYS A 66 1.454 6.808 -4.909 1.00 0.00 C ATOM 646 CG LYS A 66 -0.040 6.559 -5.002 1.00 0.00 C ATOM 647 CD LYS A 66 -0.717 7.565 -5.919 1.00 0.00 C ATOM 648 CE LYS A 66 -1.374 8.685 -5.129 1.00 0.00 C ATOM 649 NZ LYS A 66 -1.187 10.010 -5.783 1.00 0.00 N ATOM 0 H LYS A 66 2.354 6.347 -2.592 1.00 0.00 H new ATOM 0 HA LYS A 66 1.756 4.680 -4.921 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.639 7.588 -4.170 1.00 0.00 H new ATOM 0 HB3 LYS A 66 1.811 7.186 -5.867 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.219 5.550 -5.372 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.482 6.617 -4.007 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.018 7.985 -6.605 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.467 7.058 -6.526 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.439 8.479 -5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -0.955 8.714 -4.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -1.650 10.747 -5.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -0.171 10.219 -5.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -1.610 9.991 -6.733 1.00 0.00 H new ATOM 663 N LEU A 67 3.850 4.889 -6.234 1.00 0.00 N ATOM 664 CA LEU A 67 5.137 4.872 -6.921 1.00 0.00 C ATOM 665 C LEU A 67 5.371 6.190 -7.652 1.00 0.00 C ATOM 666 O LEU A 67 6.260 6.962 -7.293 1.00 0.00 O ATOM 667 CB LEU A 67 5.206 3.707 -7.912 1.00 0.00 C ATOM 668 CG LEU A 67 4.501 2.426 -7.466 1.00 0.00 C ATOM 669 CD1 LEU A 67 4.679 1.334 -8.504 1.00 0.00 C ATOM 670 CD2 LEU A 67 5.027 1.962 -6.117 1.00 0.00 C ATOM 0 H LEU A 67 3.139 4.289 -6.653 1.00 0.00 H new ATOM 0 HA LEU A 67 5.918 4.741 -6.172 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.772 4.030 -8.858 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.254 3.477 -8.104 1.00 0.00 H new ATOM 0 HG LEU A 67 3.437 2.641 -7.364 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.171 0.429 -8.171 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.253 1.661 -9.453 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.741 1.126 -8.635 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.511 1.049 -5.820 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.097 1.766 -6.191 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.851 2.737 -5.372 1.00 0.00 H new ATOM 773 N TYR A 75 1.586 5.579 3.830 1.00 0.00 N ATOM 774 CA TYR A 75 0.132 5.673 3.813 1.00 0.00 C ATOM 775 C TYR A 75 -0.504 4.316 4.096 1.00 0.00 C ATOM 776 O TYR A 75 -0.514 3.433 3.238 1.00 0.00 O ATOM 777 CB TYR A 75 -0.351 6.207 2.464 1.00 0.00 C ATOM 778 CG TYR A 75 -0.466 7.715 2.419 1.00 0.00 C ATOM 779 CD1 TYR A 75 -1.411 8.380 3.191 1.00 0.00 C ATOM 780 CD2 TYR A 75 0.370 8.472 1.608 1.00 0.00 C ATOM 781 CE1 TYR A 75 -1.519 9.757 3.154 1.00 0.00 C ATOM 782 CE2 TYR A 75 0.268 9.849 1.567 1.00 0.00 C ATOM 783 CZ TYR A 75 -0.678 10.487 2.341 1.00 0.00 C ATOM 784 OH TYR A 75 -0.782 11.858 2.303 1.00 0.00 O ATOM 0 HA TYR A 75 -0.172 6.366 4.598 1.00 0.00 H new ATOM 0 HB2 TYR A 75 0.337 5.879 1.685 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -1.323 5.769 2.236 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -2.071 7.812 3.830 1.00 0.00 H new ATOM 0 HD2 TYR A 75 1.112 7.976 1.000 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -2.259 10.259 3.759 1.00 0.00 H new ATOM 0 HE2 TYR A 75 0.926 10.423 0.932 1.00 0.00 H new ATOM 0 HH TYR A 75 -0.116 12.219 1.681 1.00 0.00 H new ATOM 794 N ASN A 76 -1.034 4.156 5.306 1.00 0.00 N ATOM 795 CA ASN A 76 -1.671 2.905 5.704 1.00 0.00 C ATOM 796 C ASN A 76 -2.808 2.546 4.751 1.00 0.00 C ATOM 797 O ASN A 76 -3.697 3.358 4.498 1.00 0.00 O ATOM 798 CB ASN A 76 -2.204 3.013 7.133 1.00 0.00 C ATOM 799 CG ASN A 76 -2.605 1.667 7.705 1.00 0.00 C ATOM 800 OD1 ASN A 76 -3.408 0.944 7.116 1.00 0.00 O ATOM 801 ND2 ASN A 76 -2.046 1.324 8.860 1.00 0.00 N ATOM 0 H ASN A 76 -1.035 4.877 6.027 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.922 2.115 5.661 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -1.441 3.462 7.769 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -3.065 3.681 7.147 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -2.278 0.430 9.293 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -1.385 1.954 9.314 1.00 0.00 H new ATOM 808 N SER A 77 -2.769 1.326 4.222 1.00 0.00 N ATOM 809 CA SER A 77 -3.794 0.859 3.293 1.00 0.00 C ATOM 810 C SER A 77 -5.192 1.047 3.874 1.00 0.00 C ATOM 811 O SER A 77 -6.146 1.321 3.145 1.00 0.00 O ATOM 812 CB SER A 77 -3.564 -0.614 2.948 1.00 0.00 C ATOM 813 OG SER A 77 -4.126 -1.465 3.932 1.00 0.00 O ATOM 0 H SER A 77 -2.038 0.643 4.421 1.00 0.00 H new ATOM 0 HA SER A 77 -3.720 1.456 2.384 1.00 0.00 H new ATOM 0 HB2 SER A 77 -4.006 -0.836 1.976 1.00 0.00 H new ATOM 0 HB3 SER A 77 -2.495 -0.808 2.864 1.00 0.00 H new ATOM 0 HG SER A 77 -3.966 -2.400 3.686 1.00 0.00 H new ATOM 819 N LYS A 78 -5.307 0.899 5.190 1.00 0.00 N ATOM 820 CA LYS A 78 -6.590 1.054 5.865 1.00 0.00 C ATOM 821 C LYS A 78 -7.006 2.525 5.940 1.00 0.00 C ATOM 822 O LYS A 78 -8.121 2.839 6.354 1.00 0.00 O ATOM 823 CB LYS A 78 -6.524 0.458 7.273 1.00 0.00 C ATOM 824 CG LYS A 78 -7.749 -0.365 7.641 1.00 0.00 C ATOM 825 CD LYS A 78 -7.425 -1.401 8.707 1.00 0.00 C ATOM 826 CE LYS A 78 -8.028 -2.755 8.371 1.00 0.00 C ATOM 827 NZ LYS A 78 -8.173 -3.615 9.577 1.00 0.00 N ATOM 0 H LYS A 78 -4.529 0.672 5.809 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.340 0.518 5.283 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -5.637 -0.170 7.352 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -6.408 1.266 7.996 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -8.537 0.296 8.002 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -8.134 -0.864 6.752 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -6.344 -1.498 8.805 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -7.803 -1.062 9.671 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -9.004 -2.612 7.908 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -7.399 -3.261 7.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -7.529 -4.428 9.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -7.938 -3.063 10.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -9.153 -3.955 9.645 1.00 0.00 H new ATOM 841 N ARG A 79 -6.107 3.422 5.539 1.00 0.00 N ATOM 842 CA ARG A 79 -6.393 4.853 5.566 1.00 0.00 C ATOM 843 C ARG A 79 -6.449 5.438 4.155 1.00 0.00 C ATOM 844 O ARG A 79 -6.567 6.650 3.983 1.00 0.00 O ATOM 845 CB ARG A 79 -5.336 5.587 6.391 1.00 0.00 C ATOM 846 CG ARG A 79 -5.827 6.898 6.982 1.00 0.00 C ATOM 847 CD ARG A 79 -4.701 7.911 7.106 1.00 0.00 C ATOM 848 NE ARG A 79 -5.203 9.265 7.327 1.00 0.00 N ATOM 849 CZ ARG A 79 -5.846 9.976 6.404 1.00 0.00 C ATOM 850 NH1 ARG A 79 -6.068 9.467 5.199 1.00 0.00 N ATOM 851 NH2 ARG A 79 -6.268 11.202 6.687 1.00 0.00 N ATOM 0 H ARG A 79 -5.178 3.183 5.193 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.371 4.988 6.028 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -5.002 4.936 7.199 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -4.468 5.784 5.761 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.618 7.307 6.354 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.262 6.715 7.964 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -4.048 7.628 7.931 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -4.096 7.892 6.200 1.00 0.00 H new ATOM 0 HE ARG A 79 -5.052 9.690 8.242 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -5.745 8.526 4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -6.561 10.017 4.496 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -6.099 11.599 7.611 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -6.761 11.748 5.980 1.00 0.00 H new ATOM 865 N ILE A 80 -6.366 4.572 3.147 1.00 0.00 N ATOM 866 CA ILE A 80 -6.408 5.012 1.759 1.00 0.00 C ATOM 867 C ILE A 80 -7.760 4.694 1.125 1.00 0.00 C ATOM 868 O ILE A 80 -8.450 3.764 1.543 1.00 0.00 O ATOM 869 CB ILE A 80 -5.289 4.352 0.932 1.00 0.00 C ATOM 870 CG1 ILE A 80 -3.922 4.725 1.509 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.386 4.768 -0.532 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.758 4.193 0.706 1.00 0.00 C ATOM 0 H ILE A 80 -6.269 3.564 3.268 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.258 6.092 1.758 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.407 3.270 0.984 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -3.846 5.811 1.567 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -3.852 4.346 2.529 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.587 4.291 -1.099 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.351 4.460 -0.935 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.290 5.851 -0.610 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.823 4.497 1.176 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.808 3.105 0.669 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.802 4.593 -0.307 1.00 0.00 H new ATOM 884 N ASP A 81 -8.127 5.472 0.114 1.00 0.00 N ATOM 885 CA ASP A 81 -9.392 5.273 -0.583 1.00 0.00 C ATOM 886 C ASP A 81 -9.164 4.625 -1.944 1.00 0.00 C ATOM 887 O ASP A 81 -8.534 5.211 -2.824 1.00 0.00 O ATOM 888 CB ASP A 81 -10.120 6.608 -0.754 1.00 0.00 C ATOM 889 CG ASP A 81 -11.583 6.429 -1.108 1.00 0.00 C ATOM 890 OD1 ASP A 81 -11.887 5.569 -1.961 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.425 7.150 -0.533 1.00 0.00 O ATOM 0 H ASP A 81 -7.567 6.247 -0.242 1.00 0.00 H new ATOM 0 HA ASP A 81 -10.010 4.606 0.018 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.040 7.183 0.169 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.629 7.189 -1.535 1.00 0.00 H new ATOM 896 N PHE A 82 -9.679 3.411 -2.110 1.00 0.00 N ATOM 897 CA PHE A 82 -9.529 2.681 -3.364 1.00 0.00 C ATOM 898 C PHE A 82 -10.762 2.853 -4.248 1.00 0.00 C ATOM 899 O PHE A 82 -11.142 1.941 -4.981 1.00 0.00 O ATOM 900 CB PHE A 82 -9.291 1.196 -3.089 1.00 0.00 C ATOM 901 CG PHE A 82 -7.989 0.911 -2.393 1.00 0.00 C ATOM 902 CD1 PHE A 82 -6.784 1.268 -2.975 1.00 0.00 C ATOM 903 CD2 PHE A 82 -7.974 0.283 -1.158 1.00 0.00 C ATOM 904 CE1 PHE A 82 -5.585 1.004 -2.337 1.00 0.00 C ATOM 905 CE2 PHE A 82 -6.779 0.016 -0.516 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.583 0.377 -1.107 1.00 0.00 C ATOM 0 H PHE A 82 -10.204 2.912 -1.392 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.667 3.090 -3.890 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -10.110 0.813 -2.480 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -9.314 0.652 -4.033 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -6.780 1.758 -3.937 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -8.906 -0.001 -0.692 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -4.652 1.288 -2.801 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -6.780 -0.474 0.446 1.00 0.00 H new ATOM 0 HZ PHE A 82 -4.648 0.169 -0.607 1.00 0.00 H new ATOM 916 N ASP A 83 -11.381 4.027 -4.175 1.00 0.00 N ATOM 917 CA ASP A 83 -12.569 4.316 -4.969 1.00 0.00 C ATOM 918 C ASP A 83 -12.526 5.738 -5.516 1.00 0.00 C ATOM 919 O ASP A 83 -13.560 6.389 -5.667 1.00 0.00 O ATOM 920 CB ASP A 83 -13.831 4.116 -4.130 1.00 0.00 C ATOM 921 CG ASP A 83 -15.078 3.980 -4.983 1.00 0.00 C ATOM 922 OD1 ASP A 83 -15.620 5.020 -5.411 1.00 0.00 O ATOM 923 OD2 ASP A 83 -15.510 2.833 -5.223 1.00 0.00 O ATOM 0 H ASP A 83 -11.079 4.794 -3.574 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.589 3.624 -5.811 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -13.717 3.224 -3.514 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -13.949 4.960 -3.450 1.00 0.00 H new ATOM 928 N LEU A 84 -11.322 6.214 -5.814 1.00 0.00 N ATOM 929 CA LEU A 84 -11.138 7.554 -6.348 1.00 0.00 C ATOM 930 C LEU A 84 -9.973 7.587 -7.332 1.00 0.00 C ATOM 931 O LEU A 84 -9.292 8.603 -7.469 1.00 0.00 O ATOM 932 CB LEU A 84 -10.891 8.555 -5.216 1.00 0.00 C ATOM 933 CG LEU A 84 -11.756 8.354 -3.970 1.00 0.00 C ATOM 934 CD1 LEU A 84 -11.158 9.093 -2.783 1.00 0.00 C ATOM 935 CD2 LEU A 84 -13.180 8.824 -4.229 1.00 0.00 C ATOM 0 H LEU A 84 -10.457 5.687 -5.693 1.00 0.00 H new ATOM 0 HA LEU A 84 -12.050 7.835 -6.875 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -9.842 8.498 -4.924 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -11.061 9.561 -5.599 1.00 0.00 H new ATOM 0 HG LEU A 84 -11.782 7.290 -3.736 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -11.786 8.940 -1.905 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -10.156 8.712 -2.584 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -11.103 10.158 -3.008 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -13.781 8.674 -3.332 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -13.172 9.883 -4.488 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.608 8.252 -5.053 1.00 0.00 H new ATOM 947 N TYR A 85 -9.748 6.468 -8.011 1.00 0.00 N ATOM 948 CA TYR A 85 -8.664 6.366 -8.979 1.00 0.00 C ATOM 949 C TYR A 85 -9.125 5.651 -10.246 1.00 0.00 C ATOM 950 O TYR A 85 -9.038 6.200 -11.345 1.00 0.00 O ATOM 951 CB TYR A 85 -7.478 5.623 -8.363 1.00 0.00 C ATOM 952 CG TYR A 85 -6.822 6.369 -7.223 1.00 0.00 C ATOM 953 CD1 TYR A 85 -6.019 7.477 -7.463 1.00 0.00 C ATOM 954 CD2 TYR A 85 -7.005 5.965 -5.906 1.00 0.00 C ATOM 955 CE1 TYR A 85 -5.417 8.160 -6.424 1.00 0.00 C ATOM 956 CE2 TYR A 85 -6.408 6.644 -4.862 1.00 0.00 C ATOM 957 CZ TYR A 85 -5.615 7.741 -5.125 1.00 0.00 C ATOM 958 OH TYR A 85 -5.016 8.418 -4.087 1.00 0.00 O ATOM 0 H TYR A 85 -10.303 5.618 -7.908 1.00 0.00 H new ATOM 0 HA TYR A 85 -8.355 7.376 -9.250 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.816 4.651 -8.003 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -6.735 5.435 -9.138 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -5.863 7.810 -8.478 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -7.624 5.106 -5.695 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -4.794 9.018 -6.628 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -6.562 6.317 -3.844 1.00 0.00 H new ATOM 0 HH TYR A 85 -5.258 7.994 -3.237 1.00 0.00 H new ATOM 968 N THR A 86 -9.611 4.425 -10.087 1.00 0.00 N ATOM 969 CA THR A 86 -10.082 3.635 -11.219 1.00 0.00 C ATOM 970 C THR A 86 -11.578 3.357 -11.107 1.00 0.00 C ATOM 971 O THR A 86 -12.241 4.014 -10.277 1.00 0.00 O ATOM 972 CB THR A 86 -9.313 2.317 -11.301 1.00 0.00 C ATOM 973 OG1 THR A 86 -9.766 1.540 -12.396 1.00 0.00 O ATOM 974 CG2 THR A 86 -9.441 1.471 -10.054 1.00 0.00 C ATOM 975 OXT THR A 86 -12.074 2.486 -11.851 1.00 0.00 O ATOM 0 H THR A 86 -9.689 3.956 -9.185 1.00 0.00 H new ATOM 0 HA THR A 86 -9.906 4.210 -12.128 1.00 0.00 H new ATOM 0 HB THR A 86 -8.267 2.600 -11.423 1.00 0.00 H new ATOM 0 HG1 THR A 86 -10.662 1.837 -12.659 1.00 0.00 H new ATOM 0 HG21 THR A 86 -8.871 0.550 -10.179 1.00 0.00 H new ATOM 0 HG22 THR A 86 -9.054 2.024 -9.198 1.00 0.00 H new ATOM 0 HG23 THR A 86 -10.490 1.228 -9.885 1.00 0.00 H new