USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 318 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot -1:sc= -2.27 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= 0.0703 X(o=0.07,f=-0.29) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.947 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.081 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -3.6! C(o=-3.6!,f=-5.4!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.344 5.782 -16.417 1.00 0.00 N ATOM 2 CA GLY A 1 5.424 7.269 -16.409 1.00 0.00 C ATOM 3 C GLY A 1 4.210 7.920 -17.042 1.00 0.00 C ATOM 4 O GLY A 1 4.341 8.809 -17.883 1.00 0.00 O ATOM 0 H1 GLY A 1 6.197 5.386 -15.973 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.504 5.477 -15.885 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.275 5.443 -17.398 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.525 7.618 -15.382 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.321 7.584 -16.943 1.00 0.00 H new ATOM 10 N ARG A 2 3.024 7.476 -16.638 1.00 0.00 N ATOM 11 CA ARG A 2 1.780 8.020 -17.169 1.00 0.00 C ATOM 12 C ARG A 2 0.570 7.330 -16.547 1.00 0.00 C ATOM 13 O ARG A 2 -0.457 7.961 -16.295 1.00 0.00 O ATOM 14 CB ARG A 2 1.738 7.873 -18.693 1.00 0.00 C ATOM 15 CG ARG A 2 2.032 6.463 -19.178 1.00 0.00 C ATOM 16 CD ARG A 2 1.409 6.198 -20.540 1.00 0.00 C ATOM 17 NE ARG A 2 0.363 5.181 -20.474 1.00 0.00 N ATOM 18 CZ ARG A 2 -0.501 4.941 -21.459 1.00 0.00 C ATOM 19 NH1 ARG A 2 -0.446 5.640 -22.585 1.00 0.00 N ATOM 20 NH2 ARG A 2 -1.421 3.995 -21.317 1.00 0.00 N ATOM 0 H ARG A 2 2.899 6.740 -15.943 1.00 0.00 H new ATOM 0 HA ARG A 2 1.742 9.079 -16.913 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.753 8.173 -19.051 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.461 8.558 -19.136 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.110 6.315 -19.236 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.649 5.742 -18.456 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.990 7.124 -20.934 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.183 5.877 -21.237 1.00 0.00 H new ATOM 0 HE ARG A 2 0.290 4.622 -19.624 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.261 6.366 -22.700 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.111 5.451 -23.335 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.466 3.453 -20.454 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.083 3.810 -22.071 1.00 0.00 H new ATOM 34 N ALA A 3 0.697 6.029 -16.300 1.00 0.00 N ATOM 35 CA ALA A 3 -0.387 5.255 -15.707 1.00 0.00 C ATOM 36 C ALA A 3 -0.402 5.404 -14.189 1.00 0.00 C ATOM 37 O ALA A 3 0.597 5.796 -13.585 1.00 0.00 O ATOM 38 CB ALA A 3 -0.262 3.789 -16.095 1.00 0.00 C ATOM 0 H ALA A 3 1.539 5.490 -16.501 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.330 5.642 -16.093 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.078 3.223 -15.645 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.309 3.694 -17.180 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.691 3.398 -15.738 1.00 0.00 H new ATOM 44 N MET A 4 -1.541 5.092 -13.579 1.00 0.00 N ATOM 45 CA MET A 4 -1.684 5.191 -12.132 1.00 0.00 C ATOM 46 C MET A 4 -1.442 6.621 -11.658 1.00 0.00 C ATOM 47 O MET A 4 -1.195 7.519 -12.463 1.00 0.00 O ATOM 48 CB MET A 4 -0.710 4.241 -11.434 1.00 0.00 C ATOM 49 CG MET A 4 -1.069 2.773 -11.600 1.00 0.00 C ATOM 50 SD MET A 4 -0.060 1.948 -12.848 1.00 0.00 S ATOM 51 CE MET A 4 0.192 0.352 -12.074 1.00 0.00 C ATOM 0 H MET A 4 -2.378 4.769 -14.065 1.00 0.00 H new ATOM 0 HA MET A 4 -2.705 4.908 -11.874 1.00 0.00 H new ATOM 0 HB2 MET A 4 0.293 4.408 -11.827 1.00 0.00 H new ATOM 0 HB3 MET A 4 -0.680 4.481 -10.371 1.00 0.00 H new ATOM 0 HG2 MET A 4 -0.947 2.263 -10.644 1.00 0.00 H new ATOM 0 HG3 MET A 4 -2.120 2.689 -11.875 1.00 0.00 H new ATOM 0 HE1 MET A 4 0.801 -0.276 -12.725 1.00 0.00 H new ATOM 0 HE2 MET A 4 0.701 0.487 -11.120 1.00 0.00 H new ATOM 0 HE3 MET A 4 -0.772 -0.127 -11.906 1.00 0.00 H new ATOM 61 N GLY A 5 -1.517 6.825 -10.347 1.00 0.00 N ATOM 62 CA GLY A 5 -1.303 8.147 -9.788 1.00 0.00 C ATOM 63 C GLY A 5 -0.130 8.188 -8.826 1.00 0.00 C ATOM 64 O GLY A 5 0.606 7.209 -8.703 1.00 0.00 O ATOM 0 H GLY A 5 -1.722 6.098 -9.661 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.130 8.857 -10.597 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.206 8.469 -9.269 1.00 0.00 H new ATOM 68 N PRO A 6 0.074 9.319 -8.129 1.00 0.00 N ATOM 69 CA PRO A 6 1.171 9.476 -7.178 1.00 0.00 C ATOM 70 C PRO A 6 0.818 8.953 -5.789 1.00 0.00 C ATOM 71 O PRO A 6 -0.288 9.173 -5.296 1.00 0.00 O ATOM 72 CB PRO A 6 1.365 10.988 -7.147 1.00 0.00 C ATOM 73 CG PRO A 6 -0.001 11.545 -7.372 1.00 0.00 C ATOM 74 CD PRO A 6 -0.748 10.541 -8.220 1.00 0.00 C ATOM 0 HA PRO A 6 2.059 8.914 -7.468 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.775 11.316 -6.192 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.059 11.315 -7.921 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.513 11.707 -6.424 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.053 12.511 -7.874 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -1.757 10.373 -7.844 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.845 10.882 -9.251 1.00 0.00 H new ATOM 82 N LEU A 7 1.766 8.264 -5.162 1.00 0.00 N ATOM 83 CA LEU A 7 1.554 7.715 -3.826 1.00 0.00 C ATOM 84 C LEU A 7 2.873 7.596 -3.069 1.00 0.00 C ATOM 85 O LEU A 7 3.706 6.750 -3.394 1.00 0.00 O ATOM 86 CB LEU A 7 0.886 6.335 -3.898 1.00 0.00 C ATOM 87 CG LEU A 7 1.039 5.592 -5.233 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.351 4.118 -5.004 1.00 0.00 C ATOM 89 CD2 LEU A 7 -0.219 5.745 -6.070 1.00 0.00 C ATOM 0 H LEU A 7 2.687 8.072 -5.556 1.00 0.00 H new ATOM 0 HA LEU A 7 0.897 8.402 -3.293 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.298 5.710 -3.106 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.177 6.455 -3.689 1.00 0.00 H new ATOM 0 HG LEU A 7 1.875 6.034 -5.775 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.455 3.614 -5.965 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.282 4.026 -4.444 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.540 3.658 -4.439 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.095 5.213 -7.013 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.069 5.330 -5.528 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.397 6.802 -6.270 1.00 0.00 H new ATOM 101 N PRO A 8 3.082 8.428 -2.032 1.00 0.00 N ATOM 102 CA PRO A 8 4.307 8.380 -1.231 1.00 0.00 C ATOM 103 C PRO A 8 4.590 6.964 -0.740 1.00 0.00 C ATOM 104 O PRO A 8 3.735 6.084 -0.847 1.00 0.00 O ATOM 105 CB PRO A 8 4.004 9.307 -0.053 1.00 0.00 C ATOM 106 CG PRO A 8 2.969 10.248 -0.569 1.00 0.00 C ATOM 107 CD PRO A 8 2.145 9.460 -1.549 1.00 0.00 C ATOM 0 HA PRO A 8 5.189 8.681 -1.797 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.637 8.747 0.807 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.898 9.840 0.271 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.350 10.631 0.243 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.431 11.110 -1.051 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.270 9.017 -1.073 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.782 10.086 -2.364 1.00 0.00 H new ATOM 115 N PRO A 9 5.791 6.713 -0.199 1.00 0.00 N ATOM 116 CA PRO A 9 6.157 5.386 0.297 1.00 0.00 C ATOM 117 C PRO A 9 5.237 4.923 1.423 1.00 0.00 C ATOM 118 O PRO A 9 5.473 5.208 2.597 1.00 0.00 O ATOM 119 CB PRO A 9 7.593 5.563 0.806 1.00 0.00 C ATOM 120 CG PRO A 9 7.759 7.033 0.997 1.00 0.00 C ATOM 121 CD PRO A 9 6.879 7.688 -0.028 1.00 0.00 C ATOM 0 HA PRO A 9 6.069 4.624 -0.477 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.749 5.024 1.740 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.316 5.174 0.089 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.471 7.330 2.005 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.800 7.328 0.863 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.506 8.653 0.317 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.411 7.867 -0.962 1.00 0.00 H new ATOM 129 N GLY A 10 4.186 4.212 1.043 1.00 0.00 N ATOM 130 CA GLY A 10 3.220 3.710 2.003 1.00 0.00 C ATOM 131 C GLY A 10 2.004 3.144 1.303 1.00 0.00 C ATOM 132 O GLY A 10 1.740 1.945 1.365 1.00 0.00 O ATOM 0 H GLY A 10 3.982 3.970 0.073 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.681 2.938 2.619 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.917 4.514 2.674 1.00 0.00 H new ATOM 136 N TRP A 11 1.280 4.015 0.608 1.00 0.00 N ATOM 137 CA TRP A 11 0.104 3.606 -0.142 1.00 0.00 C ATOM 138 C TRP A 11 0.539 2.997 -1.466 1.00 0.00 C ATOM 139 O TRP A 11 0.965 3.710 -2.372 1.00 0.00 O ATOM 140 CB TRP A 11 -0.802 4.809 -0.400 1.00 0.00 C ATOM 141 CG TRP A 11 -2.153 4.438 -0.921 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.288 4.235 -0.192 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.508 4.226 -2.288 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.331 3.910 -1.026 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.876 3.899 -2.320 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.800 4.284 -3.490 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.548 3.631 -3.510 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.467 4.017 -4.667 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.826 3.696 -4.671 1.00 0.00 C ATOM 0 H TRP A 11 1.490 5.011 0.550 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.451 2.867 0.436 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.920 5.370 0.527 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.316 5.473 -1.114 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.357 4.318 0.883 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.287 3.710 -0.731 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.749 4.533 -3.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.599 3.381 -3.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.929 4.057 -5.602 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.318 3.495 -5.611 1.00 0.00 H new ATOM 160 N GLU A 12 0.457 1.680 -1.571 1.00 0.00 N ATOM 161 CA GLU A 12 0.874 0.992 -2.787 1.00 0.00 C ATOM 162 C GLU A 12 -0.246 0.124 -3.355 1.00 0.00 C ATOM 163 O GLU A 12 -0.483 -0.981 -2.876 1.00 0.00 O ATOM 164 CB GLU A 12 2.106 0.135 -2.496 1.00 0.00 C ATOM 165 CG GLU A 12 2.755 -0.443 -3.739 1.00 0.00 C ATOM 166 CD GLU A 12 4.191 -0.870 -3.502 1.00 0.00 C ATOM 167 OE1 GLU A 12 5.076 0.011 -3.482 1.00 0.00 O ATOM 168 OE2 GLU A 12 4.429 -2.084 -3.338 1.00 0.00 O ATOM 0 H GLU A 12 0.108 1.067 -0.834 1.00 0.00 H new ATOM 0 HA GLU A 12 1.119 1.746 -3.535 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.839 0.739 -1.961 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.821 -0.682 -1.833 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.176 -1.301 -4.081 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.727 0.299 -4.537 1.00 0.00 H new ATOM 175 N ARG A 13 -0.924 0.624 -4.385 1.00 0.00 N ATOM 176 CA ARG A 13 -2.011 -0.121 -5.017 1.00 0.00 C ATOM 177 C ARG A 13 -1.727 -0.348 -6.496 1.00 0.00 C ATOM 178 O ARG A 13 -1.743 0.592 -7.292 1.00 0.00 O ATOM 179 CB ARG A 13 -3.340 0.620 -4.864 1.00 0.00 C ATOM 180 CG ARG A 13 -4.548 -0.197 -5.300 1.00 0.00 C ATOM 181 CD ARG A 13 -5.523 0.639 -6.115 1.00 0.00 C ATOM 182 NE ARG A 13 -6.282 1.566 -5.279 1.00 0.00 N ATOM 183 CZ ARG A 13 -7.318 1.209 -4.526 1.00 0.00 C ATOM 184 NH1 ARG A 13 -7.720 -0.056 -4.495 1.00 0.00 N ATOM 185 NH2 ARG A 13 -7.955 2.117 -3.799 1.00 0.00 N ATOM 0 H ARG A 13 -0.741 1.538 -4.799 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.081 -1.087 -4.516 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.466 0.911 -3.821 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.303 1.539 -5.449 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.217 -1.051 -5.891 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.055 -0.595 -4.421 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.975 1.200 -6.872 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.212 -0.020 -6.643 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.000 2.546 -5.273 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.233 -0.760 -5.051 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.515 -0.324 -3.916 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.650 3.090 -3.817 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.750 1.842 -3.222 1.00 0.00 H new ATOM 199 N ARG A 14 -1.474 -1.600 -6.867 1.00 0.00 N ATOM 200 CA ARG A 14 -1.192 -1.938 -8.259 1.00 0.00 C ATOM 201 C ARG A 14 -1.721 -3.326 -8.603 1.00 0.00 C ATOM 202 O ARG A 14 -2.453 -3.935 -7.822 1.00 0.00 O ATOM 203 CB ARG A 14 0.311 -1.877 -8.549 1.00 0.00 C ATOM 204 CG ARG A 14 1.062 -0.820 -7.752 1.00 0.00 C ATOM 205 CD ARG A 14 1.630 -1.383 -6.459 1.00 0.00 C ATOM 206 NE ARG A 14 2.179 -2.730 -6.625 1.00 0.00 N ATOM 207 CZ ARG A 14 1.670 -3.822 -6.051 1.00 0.00 C ATOM 208 NH1 ARG A 14 0.584 -3.744 -5.292 1.00 0.00 N ATOM 209 NH2 ARG A 14 2.247 -5.000 -6.244 1.00 0.00 N ATOM 0 H ARG A 14 -1.458 -2.394 -6.227 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.701 -1.201 -8.880 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.749 -2.853 -8.339 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.456 -1.685 -9.612 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.872 -0.415 -8.359 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.391 0.008 -7.524 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.412 -0.719 -6.090 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.847 -1.405 -5.701 1.00 0.00 H new ATOM 0 HE ARG A 14 3.002 -2.841 -7.217 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.130 -2.843 -5.143 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.204 -4.585 -4.858 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.079 -5.071 -6.830 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.859 -5.836 -5.806 1.00 0.00 H new ATOM 223 N VAL A 15 -1.342 -3.819 -9.778 1.00 0.00 N ATOM 224 CA VAL A 15 -1.771 -5.136 -10.233 1.00 0.00 C ATOM 225 C VAL A 15 -0.722 -6.194 -9.906 1.00 0.00 C ATOM 226 O VAL A 15 0.467 -5.891 -9.800 1.00 0.00 O ATOM 227 CB VAL A 15 -2.036 -5.150 -11.751 1.00 0.00 C ATOM 228 CG1 VAL A 15 -2.747 -6.432 -12.157 1.00 0.00 C ATOM 229 CG2 VAL A 15 -2.841 -3.926 -12.171 1.00 0.00 C ATOM 0 H VAL A 15 -0.737 -3.324 -10.434 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.698 -5.366 -9.708 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.076 -5.114 -12.267 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.926 -6.424 -13.232 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.126 -7.290 -11.899 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.699 -6.502 -11.631 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.016 -3.957 -13.246 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.797 -3.922 -11.648 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.286 -3.022 -11.920 1.00 0.00 H new ATOM 239 N ASP A 16 -1.170 -7.436 -9.752 1.00 0.00 N ATOM 240 CA ASP A 16 -0.267 -8.539 -9.441 1.00 0.00 C ATOM 241 C ASP A 16 -0.301 -9.591 -10.543 1.00 0.00 C ATOM 242 O ASP A 16 -1.022 -9.448 -11.531 1.00 0.00 O ATOM 243 CB ASP A 16 -0.645 -9.174 -8.103 1.00 0.00 C ATOM 244 CG ASP A 16 0.565 -9.686 -7.345 1.00 0.00 C ATOM 245 OD1 ASP A 16 1.383 -8.855 -6.899 1.00 0.00 O ATOM 246 OD2 ASP A 16 0.692 -10.920 -7.194 1.00 0.00 O ATOM 0 H ASP A 16 -2.151 -7.704 -9.837 1.00 0.00 H new ATOM 0 HA ASP A 16 0.745 -8.141 -9.372 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.170 -8.441 -7.491 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.337 -9.998 -8.277 1.00 0.00 H new ATOM 251 N ASN A 17 0.483 -10.650 -10.370 1.00 0.00 N ATOM 252 CA ASN A 17 0.541 -11.727 -11.351 1.00 0.00 C ATOM 253 C ASN A 17 -0.683 -12.633 -11.237 1.00 0.00 C ATOM 254 O ASN A 17 -0.564 -13.824 -10.945 1.00 0.00 O ATOM 255 CB ASN A 17 1.825 -12.542 -11.165 1.00 0.00 C ATOM 256 CG ASN A 17 2.497 -12.868 -12.484 1.00 0.00 C ATOM 257 OD1 ASN A 17 2.958 -11.975 -13.195 1.00 0.00 O ATOM 258 ND2 ASN A 17 2.557 -14.151 -12.819 1.00 0.00 N ATOM 0 H ASN A 17 1.087 -10.785 -9.559 1.00 0.00 H new ATOM 0 HA ASN A 17 0.545 -11.284 -12.347 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.518 -11.985 -10.535 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.592 -13.468 -10.640 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.998 -14.429 -13.696 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.162 -14.859 -12.200 1.00 0.00 H new ATOM 265 N MET A 18 -1.859 -12.061 -11.469 1.00 0.00 N ATOM 266 CA MET A 18 -3.105 -12.813 -11.394 1.00 0.00 C ATOM 267 C MET A 18 -4.183 -12.163 -12.255 1.00 0.00 C ATOM 268 O MET A 18 -4.882 -12.842 -13.008 1.00 0.00 O ATOM 269 CB MET A 18 -3.583 -12.905 -9.943 1.00 0.00 C ATOM 270 CG MET A 18 -2.645 -13.690 -9.040 1.00 0.00 C ATOM 271 SD MET A 18 -3.256 -13.817 -7.349 1.00 0.00 S ATOM 272 CE MET A 18 -2.276 -15.185 -6.737 1.00 0.00 C ATOM 0 H MET A 18 -1.975 -11.077 -11.711 1.00 0.00 H new ATOM 0 HA MET A 18 -2.918 -13.818 -11.772 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.699 -11.898 -9.543 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.568 -13.372 -9.923 1.00 0.00 H new ATOM 0 HG2 MET A 18 -2.507 -14.691 -9.449 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.666 -13.210 -9.034 1.00 0.00 H new ATOM 0 HE1 MET A 18 -2.540 -15.386 -5.699 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.473 -16.072 -7.339 1.00 0.00 H new ATOM 0 HE3 MET A 18 -1.218 -14.931 -6.800 1.00 0.00 H new ATOM 282 N GLY A 19 -4.313 -10.846 -12.138 1.00 0.00 N ATOM 283 CA GLY A 19 -5.306 -10.125 -12.913 1.00 0.00 C ATOM 284 C GLY A 19 -6.244 -9.309 -12.042 1.00 0.00 C ATOM 285 O GLY A 19 -7.440 -9.223 -12.319 1.00 0.00 O ATOM 0 H GLY A 19 -3.748 -10.264 -11.520 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.802 -9.463 -13.617 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.887 -10.834 -13.502 1.00 0.00 H new ATOM 289 N ARG A 20 -5.700 -8.708 -10.988 1.00 0.00 N ATOM 290 CA ARG A 20 -6.498 -7.895 -10.077 1.00 0.00 C ATOM 291 C ARG A 20 -5.655 -6.784 -9.457 1.00 0.00 C ATOM 292 O ARG A 20 -4.432 -6.894 -9.372 1.00 0.00 O ATOM 293 CB ARG A 20 -7.102 -8.770 -8.977 1.00 0.00 C ATOM 294 CG ARG A 20 -8.190 -8.076 -8.176 1.00 0.00 C ATOM 295 CD ARG A 20 -9.438 -7.850 -9.014 1.00 0.00 C ATOM 296 NE ARG A 20 -10.106 -9.106 -9.350 1.00 0.00 N ATOM 297 CZ ARG A 20 -10.867 -9.792 -8.500 1.00 0.00 C ATOM 298 NH1 ARG A 20 -11.061 -9.347 -7.264 1.00 0.00 N ATOM 299 NH2 ARG A 20 -11.435 -10.925 -8.888 1.00 0.00 N ATOM 0 H ARG A 20 -4.711 -8.769 -10.744 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.304 -7.436 -10.650 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.514 -9.673 -9.428 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.309 -9.086 -8.299 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.441 -8.678 -7.302 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.819 -7.119 -7.808 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.129 -7.206 -8.470 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.169 -7.326 -9.931 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.982 -9.479 -10.291 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.626 -8.475 -6.962 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.645 -9.877 -6.617 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.289 -11.270 -9.837 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.018 -11.452 -8.238 1.00 0.00 H new ATOM 313 N ILE A 21 -6.317 -5.716 -9.023 1.00 0.00 N ATOM 314 CA ILE A 21 -5.628 -4.589 -8.408 1.00 0.00 C ATOM 315 C ILE A 21 -6.075 -4.401 -6.964 1.00 0.00 C ATOM 316 O ILE A 21 -7.269 -4.412 -6.666 1.00 0.00 O ATOM 317 CB ILE A 21 -5.882 -3.282 -9.183 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.702 -3.506 -10.687 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.952 -2.183 -8.686 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.984 -3.360 -11.475 1.00 0.00 C ATOM 0 H ILE A 21 -7.329 -5.608 -9.086 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.562 -4.816 -8.434 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.911 -2.967 -9.007 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.968 -2.795 -11.067 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.295 -4.504 -10.852 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.143 -1.266 -9.243 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.130 -2.008 -7.625 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.916 -2.488 -8.834 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.783 -3.532 -12.532 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.713 -4.089 -11.121 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.381 -2.354 -11.340 1.00 0.00 H new ATOM 332 N TYR A 22 -5.109 -4.222 -6.073 1.00 0.00 N ATOM 333 CA TYR A 22 -5.403 -4.023 -4.660 1.00 0.00 C ATOM 334 C TYR A 22 -4.477 -2.973 -4.063 1.00 0.00 C ATOM 335 O TYR A 22 -3.422 -2.671 -4.620 1.00 0.00 O ATOM 336 CB TYR A 22 -5.284 -5.343 -3.890 1.00 0.00 C ATOM 337 CG TYR A 22 -4.087 -6.199 -4.270 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.929 -5.644 -4.817 1.00 0.00 C ATOM 339 CD2 TYR A 22 -4.119 -7.574 -4.073 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.849 -6.437 -5.154 1.00 0.00 C ATOM 341 CE2 TYR A 22 -3.041 -8.371 -4.407 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.910 -7.799 -4.945 1.00 0.00 C ATOM 343 OH TYR A 22 -0.834 -8.589 -5.278 1.00 0.00 O ATOM 0 H TYR A 22 -4.115 -4.210 -6.303 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.430 -3.667 -4.573 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.230 -5.122 -2.824 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.193 -5.923 -4.050 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.876 -4.578 -4.979 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.003 -8.028 -3.651 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.961 -5.993 -5.579 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.085 -9.438 -4.247 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.124 -8.031 -5.660 1.00 0.00 H new ATOM 353 N TYR A 23 -4.882 -2.410 -2.935 1.00 0.00 N ATOM 354 CA TYR A 23 -4.089 -1.389 -2.268 1.00 0.00 C ATOM 355 C TYR A 23 -3.256 -2.012 -1.155 1.00 0.00 C ATOM 356 O TYR A 23 -3.672 -2.070 0.002 1.00 0.00 O ATOM 357 CB TYR A 23 -5.018 -0.276 -1.749 1.00 0.00 C ATOM 358 CG TYR A 23 -4.534 0.464 -0.518 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.181 0.692 -0.292 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.443 0.939 0.415 1.00 0.00 C ATOM 361 CE1 TYR A 23 -2.751 1.367 0.832 1.00 0.00 C ATOM 362 CE2 TYR A 23 -5.021 1.619 1.542 1.00 0.00 C ATOM 363 CZ TYR A 23 -3.674 1.831 1.747 1.00 0.00 C ATOM 364 OH TYR A 23 -3.249 2.505 2.867 1.00 0.00 O ATOM 0 H TYR A 23 -5.755 -2.643 -2.462 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.391 -0.939 -2.974 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.169 0.448 -2.549 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.991 -0.714 -1.528 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.455 0.335 -1.008 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.499 0.775 0.258 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.696 1.532 0.995 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.743 1.982 2.258 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.025 2.764 3.407 1.00 0.00 H new ATOM 374 N VAL A 24 -2.068 -2.482 -1.528 1.00 0.00 N ATOM 375 CA VAL A 24 -1.154 -3.108 -0.587 1.00 0.00 C ATOM 376 C VAL A 24 -0.323 -2.066 0.152 1.00 0.00 C ATOM 377 O VAL A 24 0.175 -1.113 -0.447 1.00 0.00 O ATOM 378 CB VAL A 24 -0.219 -4.108 -1.295 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.612 -3.409 -2.355 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.673 -4.817 -0.290 1.00 0.00 C ATOM 0 H VAL A 24 -1.717 -2.438 -2.485 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.763 -3.650 0.137 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.836 -4.859 -1.788 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.265 -4.134 -2.842 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.048 -2.959 -3.097 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.217 -2.631 -1.889 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.324 -5.518 -0.812 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.280 -4.083 0.239 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.055 -5.360 0.425 1.00 0.00 H new ATOM 390 N ASP A 25 -0.179 -2.254 1.459 1.00 0.00 N ATOM 391 CA ASP A 25 0.589 -1.333 2.286 1.00 0.00 C ATOM 392 C ASP A 25 2.063 -1.723 2.309 1.00 0.00 C ATOM 393 O ASP A 25 2.424 -2.845 1.955 1.00 0.00 O ATOM 394 CB ASP A 25 0.032 -1.312 3.709 1.00 0.00 C ATOM 395 CG ASP A 25 0.443 -0.069 4.475 1.00 0.00 C ATOM 396 OD1 ASP A 25 -0.085 1.020 4.165 1.00 0.00 O ATOM 397 OD2 ASP A 25 1.292 -0.186 5.382 1.00 0.00 O ATOM 0 H ASP A 25 -0.586 -3.038 1.969 1.00 0.00 H new ATOM 0 HA ASP A 25 0.504 -0.336 1.854 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.056 -1.368 3.671 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.378 -2.196 4.244 1.00 0.00 H new ATOM 402 N HIS A 26 2.910 -0.787 2.723 1.00 0.00 N ATOM 403 CA HIS A 26 4.346 -1.032 2.792 1.00 0.00 C ATOM 404 C HIS A 26 4.822 -1.081 4.240 1.00 0.00 C ATOM 405 O HIS A 26 5.773 -1.792 4.567 1.00 0.00 O ATOM 406 CB HIS A 26 5.102 0.056 2.030 1.00 0.00 C ATOM 407 CG HIS A 26 6.326 -0.446 1.327 1.00 0.00 C ATOM 408 ND1 HIS A 26 7.309 -1.180 1.958 1.00 0.00 N ATOM 409 CD2 HIS A 26 6.723 -0.320 0.038 1.00 0.00 C ATOM 410 CE1 HIS A 26 8.257 -1.481 1.089 1.00 0.00 C ATOM 411 NE2 HIS A 26 7.926 -0.971 -0.083 1.00 0.00 N ATOM 0 H HIS A 26 2.627 0.148 3.016 1.00 0.00 H new ATOM 0 HA HIS A 26 4.549 -1.999 2.332 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.432 0.508 1.298 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.390 0.843 2.727 1.00 0.00 H new ATOM 0 HD1 HIS A 26 7.304 -1.448 2.942 1.00 0.00 H new ATOM 0 HD2 HIS A 26 6.192 0.196 -0.748 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.151 -2.048 1.301 1.00 0.00 H new ATOM 420 N PHE A 27 4.160 -0.319 5.103 1.00 0.00 N ATOM 421 CA PHE A 27 4.516 -0.274 6.515 1.00 0.00 C ATOM 422 C PHE A 27 3.943 -1.476 7.262 1.00 0.00 C ATOM 423 O PHE A 27 4.503 -1.921 8.264 1.00 0.00 O ATOM 424 CB PHE A 27 4.011 1.025 7.147 1.00 0.00 C ATOM 425 CG PHE A 27 5.104 1.866 7.744 1.00 0.00 C ATOM 426 CD1 PHE A 27 5.692 1.508 8.947 1.00 0.00 C ATOM 427 CD2 PHE A 27 5.543 3.011 7.102 1.00 0.00 C ATOM 428 CE1 PHE A 27 6.698 2.280 9.498 1.00 0.00 C ATOM 429 CE2 PHE A 27 6.548 3.788 7.648 1.00 0.00 C ATOM 430 CZ PHE A 27 7.126 3.420 8.847 1.00 0.00 C ATOM 0 H PHE A 27 3.372 0.277 4.848 1.00 0.00 H new ATOM 0 HA PHE A 27 5.603 -0.309 6.592 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.487 1.608 6.390 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.284 0.784 7.923 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.361 0.617 9.459 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.095 3.301 6.163 1.00 0.00 H new ATOM 0 HE1 PHE A 27 7.148 1.992 10.436 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.880 4.680 7.138 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.912 4.024 9.275 1.00 0.00 H new ATOM 440 N THR A 28 2.826 -1.999 6.768 1.00 0.00 N ATOM 441 CA THR A 28 2.178 -3.148 7.391 1.00 0.00 C ATOM 442 C THR A 28 2.367 -4.407 6.548 1.00 0.00 C ATOM 443 O THR A 28 2.344 -5.521 7.071 1.00 0.00 O ATOM 444 CB THR A 28 0.687 -2.874 7.589 1.00 0.00 C ATOM 445 OG1 THR A 28 0.007 -2.873 6.346 1.00 0.00 O ATOM 446 CG2 THR A 28 0.407 -1.550 8.266 1.00 0.00 C ATOM 0 H THR A 28 2.350 -1.646 5.938 1.00 0.00 H new ATOM 0 HA THR A 28 2.644 -3.311 8.363 1.00 0.00 H new ATOM 0 HB THR A 28 0.329 -3.677 8.234 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.946 -2.697 6.494 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.669 -1.418 8.376 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.876 -1.538 9.250 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.812 -0.739 7.661 1.00 0.00 H new ATOM 454 N ARG A 29 2.548 -4.219 5.239 1.00 0.00 N ATOM 455 CA ARG A 29 2.742 -5.329 4.303 1.00 0.00 C ATOM 456 C ARG A 29 1.408 -5.932 3.862 1.00 0.00 C ATOM 457 O ARG A 29 1.312 -6.513 2.781 1.00 0.00 O ATOM 458 CB ARG A 29 3.639 -6.416 4.909 1.00 0.00 C ATOM 459 CG ARG A 29 4.763 -6.860 3.988 1.00 0.00 C ATOM 460 CD ARG A 29 5.898 -5.850 3.969 1.00 0.00 C ATOM 461 NE ARG A 29 6.990 -6.237 4.859 1.00 0.00 N ATOM 462 CZ ARG A 29 7.941 -7.109 4.534 1.00 0.00 C ATOM 463 NH1 ARG A 29 7.939 -7.688 3.339 1.00 0.00 N ATOM 464 NH2 ARG A 29 8.898 -7.401 5.403 1.00 0.00 N ATOM 0 H ARG A 29 2.564 -3.299 4.800 1.00 0.00 H new ATOM 0 HA ARG A 29 3.238 -4.921 3.422 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.068 -6.044 5.839 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.026 -7.281 5.164 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.142 -7.828 4.315 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.376 -6.993 2.978 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.277 -5.750 2.952 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.518 -4.872 4.265 1.00 0.00 H new ATOM 0 HE ARG A 29 7.026 -5.813 5.786 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.206 -7.465 2.665 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.670 -8.356 3.095 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.906 -6.957 6.321 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.627 -8.070 5.153 1.00 0.00 H new ATOM 478 N THR A 30 0.377 -5.787 4.692 1.00 0.00 N ATOM 479 CA THR A 30 -0.941 -6.313 4.358 1.00 0.00 C ATOM 480 C THR A 30 -1.550 -5.513 3.219 1.00 0.00 C ATOM 481 O THR A 30 -1.036 -4.456 2.853 1.00 0.00 O ATOM 482 CB THR A 30 -1.867 -6.260 5.573 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.202 -6.731 6.733 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.131 -7.082 5.400 1.00 0.00 C ATOM 0 H THR A 30 0.429 -5.313 5.594 1.00 0.00 H new ATOM 0 HA THR A 30 -0.825 -7.352 4.049 1.00 0.00 H new ATOM 0 HB THR A 30 -2.146 -5.212 5.678 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.811 -6.687 7.500 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.743 -7.001 6.298 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.692 -6.710 4.543 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.866 -8.126 5.235 1.00 0.00 H new ATOM 492 N THR A 31 -2.642 -6.014 2.656 1.00 0.00 N ATOM 493 CA THR A 31 -3.296 -5.322 1.560 1.00 0.00 C ATOM 494 C THR A 31 -4.732 -4.983 1.879 1.00 0.00 C ATOM 495 O THR A 31 -5.353 -5.573 2.763 1.00 0.00 O ATOM 496 CB THR A 31 -3.280 -6.167 0.292 1.00 0.00 C ATOM 497 OG1 THR A 31 -1.990 -6.704 0.052 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.702 -5.393 -0.938 1.00 0.00 C ATOM 0 H THR A 31 -3.087 -6.887 2.938 1.00 0.00 H new ATOM 0 HA THR A 31 -2.735 -4.400 1.407 1.00 0.00 H new ATOM 0 HB THR A 31 -4.001 -6.966 0.466 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.007 -7.243 -0.766 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.670 -6.048 -1.809 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.717 -5.019 -0.802 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.023 -4.554 -1.091 1.00 0.00 H new ATOM 506 N THR A 32 -5.261 -4.045 1.114 1.00 0.00 N ATOM 507 CA THR A 32 -6.633 -3.631 1.262 1.00 0.00 C ATOM 508 C THR A 32 -7.257 -3.425 -0.114 1.00 0.00 C ATOM 509 O THR A 32 -6.730 -2.696 -0.954 1.00 0.00 O ATOM 510 CB THR A 32 -6.732 -2.360 2.105 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.431 -2.613 3.312 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.430 -1.224 1.398 1.00 0.00 C ATOM 0 H THR A 32 -4.751 -3.555 0.379 1.00 0.00 H new ATOM 0 HA THR A 32 -7.184 -4.413 1.784 1.00 0.00 H new ATOM 0 HB THR A 32 -5.702 -2.062 2.300 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.483 -1.788 3.839 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.465 -0.354 2.054 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.885 -0.971 0.489 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.445 -1.525 1.140 1.00 0.00 H new ATOM 520 N TRP A 33 -8.364 -4.098 -0.333 1.00 0.00 N ATOM 521 CA TRP A 33 -9.075 -4.045 -1.590 1.00 0.00 C ATOM 522 C TRP A 33 -10.362 -4.862 -1.485 1.00 0.00 C ATOM 523 O TRP A 33 -11.366 -4.564 -2.133 1.00 0.00 O ATOM 524 CB TRP A 33 -8.181 -4.610 -2.688 1.00 0.00 C ATOM 525 CG TRP A 33 -8.179 -6.108 -2.734 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.636 -6.904 -3.744 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.705 -6.986 -1.711 1.00 0.00 C ATOM 528 NE1 TRP A 33 -8.474 -8.227 -3.409 1.00 0.00 N ATOM 529 CE2 TRP A 33 -7.904 -8.302 -2.164 1.00 0.00 C ATOM 530 CE3 TRP A 33 -7.127 -6.786 -0.453 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.549 -9.410 -1.401 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.778 -7.884 0.300 1.00 0.00 C ATOM 533 CH2 TRP A 33 -6.990 -9.178 -0.173 1.00 0.00 C ATOM 0 H TRP A 33 -8.800 -4.703 0.363 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.334 -3.013 -1.829 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.512 -4.224 -3.652 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.161 -4.256 -2.536 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.062 -6.547 -4.670 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.735 -9.023 -3.991 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.957 -5.787 -0.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.708 -10.415 -1.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.333 -7.741 1.273 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.706 -10.018 0.444 1.00 0.00 H new ATOM 544 N GLN A 34 -10.302 -5.901 -0.653 1.00 0.00 N ATOM 545 CA GLN A 34 -11.430 -6.793 -0.431 1.00 0.00 C ATOM 546 C GLN A 34 -12.186 -6.403 0.836 1.00 0.00 C ATOM 547 O GLN A 34 -11.616 -6.377 1.928 1.00 0.00 O ATOM 548 CB GLN A 34 -10.938 -8.243 -0.321 1.00 0.00 C ATOM 549 CG GLN A 34 -11.641 -9.197 -1.274 1.00 0.00 C ATOM 550 CD GLN A 34 -11.037 -9.181 -2.665 1.00 0.00 C ATOM 551 OE1 GLN A 34 -10.264 -10.068 -3.028 1.00 0.00 O ATOM 552 NE2 GLN A 34 -11.389 -8.171 -3.451 1.00 0.00 N ATOM 0 H GLN A 34 -9.469 -6.145 -0.116 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.109 -6.707 -1.279 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.866 -8.270 -0.517 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.084 -8.591 0.702 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.591 -10.209 -0.872 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.696 -8.930 -1.337 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -12.033 -7.458 -3.108 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -11.016 -8.108 -4.398 1.00 0.00 H new ATOM 561 N ARG A 35 -13.472 -6.100 0.689 1.00 0.00 N ATOM 562 CA ARG A 35 -14.300 -5.714 1.825 1.00 0.00 C ATOM 563 C ARG A 35 -14.625 -6.924 2.697 1.00 0.00 C ATOM 564 O ARG A 35 -14.663 -8.056 2.214 1.00 0.00 O ATOM 565 CB ARG A 35 -15.595 -5.056 1.342 1.00 0.00 C ATOM 566 CG ARG A 35 -15.420 -3.604 0.925 1.00 0.00 C ATOM 567 CD ARG A 35 -15.124 -2.712 2.122 1.00 0.00 C ATOM 568 NE ARG A 35 -16.340 -2.143 2.696 1.00 0.00 N ATOM 569 CZ ARG A 35 -16.374 -1.479 3.850 1.00 0.00 C ATOM 570 NH1 ARG A 35 -15.262 -1.298 4.552 1.00 0.00 N ATOM 571 NH2 ARG A 35 -17.523 -0.996 4.302 1.00 0.00 N ATOM 0 H ARG A 35 -13.963 -6.114 -0.205 1.00 0.00 H new ATOM 0 HA ARG A 35 -13.739 -4.996 2.424 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -15.988 -5.623 0.498 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -16.339 -5.110 2.137 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -14.607 -3.527 0.203 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -16.324 -3.256 0.425 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -14.600 -3.290 2.883 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -14.456 -1.906 1.817 1.00 0.00 H new ATOM 0 HE ARG A 35 -17.214 -2.261 2.184 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -14.376 -1.668 4.208 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -15.294 -0.789 5.435 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -18.380 -1.133 3.766 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -17.550 -0.487 5.186 1.00 0.00 H new ATOM 585 N PRO A 36 -14.866 -6.700 4.001 1.00 0.00 N ATOM 586 CA PRO A 36 -15.188 -7.779 4.942 1.00 0.00 C ATOM 587 C PRO A 36 -16.549 -8.406 4.658 1.00 0.00 C ATOM 588 O PRO A 36 -17.274 -7.963 3.767 1.00 0.00 O ATOM 589 CB PRO A 36 -15.194 -7.079 6.303 1.00 0.00 C ATOM 590 CG PRO A 36 -15.478 -5.649 5.994 1.00 0.00 C ATOM 591 CD PRO A 36 -14.841 -5.381 4.660 1.00 0.00 C ATOM 0 HA PRO A 36 -14.476 -8.601 4.877 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -15.954 -7.500 6.961 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.236 -7.191 6.810 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -16.551 -5.463 5.959 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -15.066 -4.994 6.762 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.397 -4.636 4.091 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.824 -5.005 4.768 1.00 0.00 H new ATOM 599 N THR A 37 -16.891 -9.440 5.421 1.00 0.00 N ATOM 600 CA THR A 37 -18.166 -10.126 5.251 1.00 0.00 C ATOM 601 C THR A 37 -18.810 -10.424 6.602 1.00 0.00 C ATOM 602 O THR A 37 -19.993 -10.153 6.809 1.00 0.00 O ATOM 603 CB THR A 37 -17.968 -11.426 4.470 1.00 0.00 C ATOM 604 OG1 THR A 37 -19.185 -12.143 4.372 1.00 0.00 O ATOM 605 CG2 THR A 37 -16.942 -12.349 5.093 1.00 0.00 C ATOM 0 H THR A 37 -16.303 -9.820 6.162 1.00 0.00 H new ATOM 0 HA THR A 37 -18.831 -9.469 4.690 1.00 0.00 H new ATOM 0 HB THR A 37 -17.609 -11.120 3.487 1.00 0.00 H new ATOM 0 HG1 THR A 37 -19.038 -12.970 3.868 1.00 0.00 H new ATOM 0 HG21 THR A 37 -16.851 -13.252 4.489 1.00 0.00 H new ATOM 0 HG22 THR A 37 -15.977 -11.843 5.138 1.00 0.00 H new ATOM 0 HG23 THR A 37 -17.258 -12.617 6.101 1.00 0.00 H new ATOM 613 N LEU A 38 -18.025 -10.983 7.516 1.00 0.00 N ATOM 614 CA LEU A 38 -18.520 -11.318 8.846 1.00 0.00 C ATOM 615 C LEU A 38 -17.371 -11.425 9.844 1.00 0.00 C ATOM 616 O LEU A 38 -16.666 -12.434 9.886 1.00 0.00 O ATOM 617 CB LEU A 38 -19.305 -12.632 8.804 1.00 0.00 C ATOM 618 CG LEU A 38 -20.689 -12.579 9.457 1.00 0.00 C ATOM 619 CD1 LEU A 38 -21.577 -13.688 8.911 1.00 0.00 C ATOM 620 CD2 LEU A 38 -20.568 -12.686 10.970 1.00 0.00 C ATOM 0 H LEU A 38 -17.044 -11.214 7.360 1.00 0.00 H new ATOM 0 HA LEU A 38 -19.184 -10.518 9.173 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -19.422 -12.935 7.764 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -18.716 -13.406 9.297 1.00 0.00 H new ATOM 0 HG LEU A 38 -21.149 -11.620 9.216 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -22.557 -13.636 9.385 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -21.689 -13.567 7.833 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -21.122 -14.656 9.123 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -21.561 -12.647 11.418 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -20.089 -13.630 11.231 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -19.967 -11.858 11.346 1.00 0.00 H new ATOM 632 N GLU A 39 -17.188 -10.381 10.644 1.00 0.00 N ATOM 633 CA GLU A 39 -16.124 -10.357 11.641 1.00 0.00 C ATOM 634 C GLU A 39 -16.466 -9.402 12.779 1.00 0.00 C ATOM 635 O GLU A 39 -16.835 -8.245 12.489 1.00 0.00 O ATOM 636 CB GLU A 39 -14.799 -9.949 10.995 1.00 0.00 C ATOM 637 CG GLU A 39 -13.912 -11.128 10.627 1.00 0.00 C ATOM 638 CD GLU A 39 -13.319 -11.813 11.843 1.00 0.00 C ATOM 639 OE1 GLU A 39 -13.998 -11.857 12.889 1.00 0.00 O ATOM 640 OE2 GLU A 39 -12.176 -12.307 11.746 1.00 0.00 O ATOM 641 OXT GLU A 39 -16.363 -9.818 13.952 1.00 0.00 O ATOM 0 H GLU A 39 -17.763 -9.539 10.622 1.00 0.00 H new ATOM 0 HA GLU A 39 -16.024 -11.361 12.053 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.006 -9.367 10.097 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -14.257 -9.297 11.679 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -14.494 -11.851 10.055 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -13.106 -10.783 9.979 1.00 0.00 H new TER 648 GLU A 39