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+ -124:sc= -0.482 (180deg=-0.977) 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) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.992 USER MOD Single : A 23 TYR OH : rot -52:sc= 0.00656 USER MOD Single : A 26 HIS : no HD1:sc= -0.26 X(o=-0.26,f=-0.69) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.992 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.482 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.138 K(o=-0.14,f=-1.9!) USER MOD Single : A 37 THR OG1 : rot 52:sc= 0.034 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.304 12.907 -11.180 1.00 0.00 N ATOM 2 CA GLY A 1 -9.674 13.486 -11.109 1.00 0.00 C ATOM 3 C GLY A 1 -10.254 13.433 -9.709 1.00 0.00 C ATOM 4 O GLY A 1 -10.465 14.468 -9.077 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.649 13.612 -11.574 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.990 12.639 -10.225 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.314 12.065 -11.790 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.646 14.521 -11.448 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.330 12.945 -11.791 1.00 0.00 H new ATOM 10 N ARG A 2 -10.512 12.222 -9.224 1.00 0.00 N ATOM 11 CA ARG A 2 -11.071 12.037 -7.890 1.00 0.00 C ATOM 12 C ARG A 2 -10.049 11.393 -6.957 1.00 0.00 C ATOM 13 O ARG A 2 -10.030 11.666 -5.756 1.00 0.00 O ATOM 14 CB ARG A 2 -12.335 11.175 -7.960 1.00 0.00 C ATOM 15 CG ARG A 2 -13.570 11.862 -7.401 1.00 0.00 C ATOM 16 CD ARG A 2 -13.840 11.444 -5.965 1.00 0.00 C ATOM 17 NE ARG A 2 -14.582 12.463 -5.227 1.00 0.00 N ATOM 18 CZ ARG A 2 -14.027 13.558 -4.714 1.00 0.00 C ATOM 19 NH1 ARG A 2 -12.726 13.780 -4.855 1.00 0.00 N ATOM 20 NH2 ARG A 2 -14.775 14.435 -4.057 1.00 0.00 N ATOM 0 H ARG A 2 -10.343 11.355 -9.735 1.00 0.00 H new ATOM 0 HA ARG A 2 -11.331 13.017 -7.491 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -12.521 10.900 -8.998 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.164 10.249 -7.411 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -13.438 12.943 -7.447 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -14.434 11.619 -8.020 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -14.403 10.511 -5.959 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -12.894 11.249 -5.461 1.00 0.00 H new ATOM 0 HE ARG A 2 -15.585 12.327 -5.097 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -12.146 13.109 -5.359 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.306 14.621 -4.459 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -15.775 14.270 -3.945 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -14.350 15.275 -3.664 1.00 0.00 H new ATOM 34 N ALA A 3 -9.200 10.537 -7.517 1.00 0.00 N ATOM 35 CA ALA A 3 -8.175 9.857 -6.735 1.00 0.00 C ATOM 36 C ALA A 3 -7.008 9.423 -7.617 1.00 0.00 C ATOM 37 O ALA A 3 -6.504 8.308 -7.495 1.00 0.00 O ATOM 38 CB ALA A 3 -8.772 8.654 -6.018 1.00 0.00 C ATOM 0 H ALA A 3 -9.202 10.298 -8.509 1.00 0.00 H new ATOM 0 HA ALA A 3 -7.794 10.558 -5.993 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.996 8.155 -5.437 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -9.568 8.986 -5.351 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.180 7.959 -6.752 1.00 0.00 H new ATOM 44 N MET A 4 -6.584 10.316 -8.506 1.00 0.00 N ATOM 45 CA MET A 4 -5.475 10.027 -9.410 1.00 0.00 C ATOM 46 C MET A 4 -4.249 10.860 -9.052 1.00 0.00 C ATOM 47 O MET A 4 -4.331 12.083 -8.933 1.00 0.00 O ATOM 48 CB MET A 4 -5.888 10.299 -10.858 1.00 0.00 C ATOM 49 CG MET A 4 -6.346 9.056 -11.604 1.00 0.00 C ATOM 50 SD MET A 4 -4.969 8.075 -12.231 1.00 0.00 S ATOM 51 CE MET A 4 -5.445 6.437 -11.687 1.00 0.00 C ATOM 0 H MET A 4 -6.991 11.244 -8.620 1.00 0.00 H new ATOM 0 HA MET A 4 -5.217 8.973 -9.305 1.00 0.00 H new ATOM 0 HB2 MET A 4 -6.693 11.034 -10.866 1.00 0.00 H new ATOM 0 HB3 MET A 4 -5.046 10.742 -11.390 1.00 0.00 H new ATOM 0 HG2 MET A 4 -6.952 8.441 -10.939 1.00 0.00 H new ATOM 0 HG3 MET A 4 -6.985 9.351 -12.436 1.00 0.00 H new ATOM 0 HE1 MET A 4 -4.690 5.716 -12.000 1.00 0.00 H new ATOM 0 HE2 MET A 4 -5.530 6.425 -10.600 1.00 0.00 H new ATOM 0 HE3 MET A 4 -6.406 6.172 -12.129 1.00 0.00 H new ATOM 61 N GLY A 5 -3.115 10.191 -8.880 1.00 0.00 N ATOM 62 CA GLY A 5 -1.888 10.885 -8.537 1.00 0.00 C ATOM 63 C GLY A 5 -0.829 9.952 -7.979 1.00 0.00 C ATOM 64 O GLY A 5 -1.067 8.752 -7.845 1.00 0.00 O ATOM 0 H GLY A 5 -3.023 9.179 -8.972 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.497 11.384 -9.423 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.106 11.661 -7.804 1.00 0.00 H new ATOM 68 N PRO A 6 0.361 10.479 -7.642 1.00 0.00 N ATOM 69 CA PRO A 6 1.455 9.672 -7.095 1.00 0.00 C ATOM 70 C PRO A 6 1.162 9.184 -5.680 1.00 0.00 C ATOM 71 O PRO A 6 0.257 9.688 -5.015 1.00 0.00 O ATOM 72 CB PRO A 6 2.644 10.635 -7.093 1.00 0.00 C ATOM 73 CG PRO A 6 2.030 11.990 -7.015 1.00 0.00 C ATOM 74 CD PRO A 6 0.732 11.901 -7.768 1.00 0.00 C ATOM 0 HA PRO A 6 1.625 8.768 -7.679 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.303 10.449 -6.245 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.246 10.524 -7.995 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.861 12.282 -5.979 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.686 12.741 -7.455 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.028 12.554 -7.338 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.851 12.194 -8.811 1.00 0.00 H new ATOM 82 N LEU A 7 1.932 8.201 -5.225 1.00 0.00 N ATOM 83 CA LEU A 7 1.753 7.647 -3.888 1.00 0.00 C ATOM 84 C LEU A 7 3.096 7.470 -3.183 1.00 0.00 C ATOM 85 O LEU A 7 3.995 6.813 -3.706 1.00 0.00 O ATOM 86 CB LEU A 7 1.031 6.295 -3.952 1.00 0.00 C ATOM 87 CG LEU A 7 1.116 5.564 -5.298 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.314 4.067 -5.092 1.00 0.00 C ATOM 89 CD2 LEU A 7 -0.131 5.827 -6.124 1.00 0.00 C ATOM 0 H LEU A 7 2.685 7.772 -5.762 1.00 0.00 H new ATOM 0 HA LEU A 7 1.146 8.352 -3.320 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.443 5.646 -3.179 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.020 6.452 -3.709 1.00 0.00 H new ATOM 0 HG LEU A 7 1.980 5.949 -5.840 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.371 3.571 -6.061 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.239 3.895 -4.541 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.474 3.663 -4.527 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.055 5.301 -7.076 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.008 5.472 -5.583 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.227 6.897 -6.307 1.00 0.00 H new ATOM 101 N PRO A 8 3.249 8.040 -1.974 1.00 0.00 N ATOM 102 CA PRO A 8 4.488 7.915 -1.205 1.00 0.00 C ATOM 103 C PRO A 8 4.792 6.456 -0.889 1.00 0.00 C ATOM 104 O PRO A 8 3.993 5.573 -1.198 1.00 0.00 O ATOM 105 CB PRO A 8 4.204 8.699 0.084 1.00 0.00 C ATOM 106 CG PRO A 8 2.718 8.793 0.164 1.00 0.00 C ATOM 107 CD PRO A 8 2.232 8.826 -1.257 1.00 0.00 C ATOM 0 HA PRO A 8 5.355 8.292 -1.748 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.614 8.187 0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.660 9.688 0.052 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.301 7.941 0.700 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.411 9.690 0.703 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.240 8.386 -1.354 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.167 9.845 -1.638 1.00 0.00 H new ATOM 115 N PRO A 9 5.951 6.171 -0.275 1.00 0.00 N ATOM 116 CA PRO A 9 6.333 4.798 0.068 1.00 0.00 C ATOM 117 C PRO A 9 5.466 4.218 1.183 1.00 0.00 C ATOM 118 O PRO A 9 5.963 3.857 2.250 1.00 0.00 O ATOM 119 CB PRO A 9 7.787 4.934 0.524 1.00 0.00 C ATOM 120 CG PRO A 9 7.909 6.343 0.992 1.00 0.00 C ATOM 121 CD PRO A 9 6.974 7.152 0.130 1.00 0.00 C ATOM 0 HA PRO A 9 6.204 4.115 -0.772 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.018 4.230 1.324 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.479 4.727 -0.293 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.641 6.429 2.045 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.935 6.699 0.895 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.537 7.984 0.682 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.488 7.576 -0.732 1.00 0.00 H new ATOM 129 N GLY A 10 4.170 4.128 0.916 1.00 0.00 N ATOM 130 CA GLY A 10 3.230 3.589 1.881 1.00 0.00 C ATOM 131 C GLY A 10 1.995 3.050 1.194 1.00 0.00 C ATOM 132 O GLY A 10 1.712 1.854 1.249 1.00 0.00 O ATOM 0 H GLY A 10 3.748 4.423 0.036 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.708 2.794 2.454 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.946 4.366 2.590 1.00 0.00 H new ATOM 136 N TRP A 11 1.275 3.940 0.519 1.00 0.00 N ATOM 137 CA TRP A 11 0.080 3.557 -0.217 1.00 0.00 C ATOM 138 C TRP A 11 0.481 2.930 -1.543 1.00 0.00 C ATOM 139 O TRP A 11 0.821 3.633 -2.492 1.00 0.00 O ATOM 140 CB TRP A 11 -0.799 4.782 -0.470 1.00 0.00 C ATOM 141 CG TRP A 11 -2.157 4.446 -1.001 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.288 4.220 -0.274 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.526 4.301 -2.375 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.340 3.941 -1.113 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.896 3.985 -2.409 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.829 4.408 -3.581 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.581 3.775 -3.603 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.509 4.199 -4.763 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.871 3.888 -4.768 1.00 0.00 C ATOM 0 H TRP A 11 1.501 4.933 0.468 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.485 2.835 0.372 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.910 5.338 0.461 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.295 5.441 -1.177 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.348 4.255 0.804 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.295 3.735 -0.819 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.776 4.650 -3.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.633 3.532 -3.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.979 4.277 -5.701 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.374 3.733 -5.711 1.00 0.00 H new ATOM 160 N GLU A 12 0.463 1.609 -1.599 1.00 0.00 N ATOM 161 CA GLU A 12 0.849 0.895 -2.809 1.00 0.00 C ATOM 162 C GLU A 12 -0.319 0.102 -3.386 1.00 0.00 C ATOM 163 O GLU A 12 -0.652 -0.971 -2.890 1.00 0.00 O ATOM 164 CB GLU A 12 2.020 -0.041 -2.506 1.00 0.00 C ATOM 165 CG GLU A 12 2.646 -0.653 -3.746 1.00 0.00 C ATOM 166 CD GLU A 12 4.035 -1.203 -3.487 1.00 0.00 C ATOM 167 OE1 GLU A 12 4.341 -1.511 -2.317 1.00 0.00 O ATOM 168 OE2 GLU A 12 4.814 -1.326 -4.455 1.00 0.00 O ATOM 0 H GLU A 12 0.186 1.008 -0.823 1.00 0.00 H new ATOM 0 HA GLU A 12 1.153 1.630 -3.554 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.784 0.512 -1.959 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.675 -0.841 -1.851 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.005 -1.454 -4.115 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.698 0.101 -4.532 1.00 0.00 H new ATOM 175 N ARG A 13 -0.933 0.633 -4.439 1.00 0.00 N ATOM 176 CA ARG A 13 -2.061 -0.035 -5.080 1.00 0.00 C ATOM 177 C ARG A 13 -1.785 -0.281 -6.559 1.00 0.00 C ATOM 178 O ARG A 13 -1.773 0.653 -7.361 1.00 0.00 O ATOM 179 CB ARG A 13 -3.335 0.794 -4.925 1.00 0.00 C ATOM 180 CG ARG A 13 -4.598 0.044 -5.318 1.00 0.00 C ATOM 181 CD ARG A 13 -5.739 0.996 -5.642 1.00 0.00 C ATOM 182 NE ARG A 13 -6.376 0.676 -6.916 1.00 0.00 N ATOM 183 CZ ARG A 13 -7.618 1.031 -7.237 1.00 0.00 C ATOM 184 NH1 ARG A 13 -8.360 1.727 -6.384 1.00 0.00 N ATOM 185 NH2 ARG A 13 -8.121 0.692 -8.417 1.00 0.00 N ATOM 0 H ARG A 13 -0.670 1.521 -4.866 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.199 -0.997 -4.587 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.423 1.120 -3.889 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.251 1.693 -5.536 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.393 -0.586 -6.183 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.896 -0.618 -4.505 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.482 0.955 -4.845 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.360 2.018 -5.673 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.836 0.148 -7.602 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.979 1.993 -5.476 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.311 1.996 -6.637 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.556 0.159 -9.078 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.073 0.964 -8.663 1.00 0.00 H new ATOM 199 N ARG A 14 -1.575 -1.544 -6.916 1.00 0.00 N ATOM 200 CA ARG A 14 -1.308 -1.914 -8.303 1.00 0.00 C ATOM 201 C ARG A 14 -1.847 -3.310 -8.600 1.00 0.00 C ATOM 202 O ARG A 14 -2.556 -3.899 -7.784 1.00 0.00 O ATOM 203 CB ARG A 14 0.194 -1.873 -8.609 1.00 0.00 C ATOM 204 CG ARG A 14 0.971 -0.820 -7.826 1.00 0.00 C ATOM 205 CD ARG A 14 1.471 -1.351 -6.492 1.00 0.00 C ATOM 206 NE ARG A 14 1.892 -2.753 -6.564 1.00 0.00 N ATOM 207 CZ ARG A 14 1.298 -3.748 -5.905 1.00 0.00 C ATOM 208 NH1 ARG A 14 0.246 -3.514 -5.129 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.756 -4.986 -6.022 1.00 0.00 N ATOM 0 H ARG A 14 -1.584 -2.329 -6.265 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.815 -1.188 -8.938 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.622 -2.853 -8.398 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.330 -1.689 -9.675 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.819 -0.479 -8.421 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.333 0.047 -7.654 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.309 -0.741 -6.154 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.682 -1.250 -5.747 1.00 0.00 H new ATOM 0 HE ARG A 14 2.690 -2.982 -7.156 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.116 -2.565 -5.032 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.200 -4.283 -4.630 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.563 -5.177 -6.616 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.302 -5.748 -5.518 1.00 0.00 H new ATOM 223 N VAL A 15 -1.502 -3.835 -9.772 1.00 0.00 N ATOM 224 CA VAL A 15 -1.947 -5.166 -10.173 1.00 0.00 C ATOM 225 C VAL A 15 -0.918 -6.224 -9.792 1.00 0.00 C ATOM 226 O VAL A 15 0.257 -5.916 -9.585 1.00 0.00 O ATOM 227 CB VAL A 15 -2.203 -5.249 -11.690 1.00 0.00 C ATOM 228 CG1 VAL A 15 -2.896 -6.557 -12.042 1.00 0.00 C ATOM 229 CG2 VAL A 15 -3.023 -4.059 -12.167 1.00 0.00 C ATOM 0 H VAL A 15 -0.917 -3.360 -10.460 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.882 -5.354 -9.645 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.241 -5.221 -12.201 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.069 -6.599 -13.117 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.266 -7.395 -11.743 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.850 -6.616 -11.518 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.191 -4.140 -13.241 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.982 -4.047 -11.650 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.484 -3.136 -11.952 1.00 0.00 H new ATOM 239 N ASP A 16 -1.365 -7.471 -9.706 1.00 0.00 N ATOM 240 CA ASP A 16 -0.482 -8.576 -9.356 1.00 0.00 C ATOM 241 C ASP A 16 -0.032 -9.322 -10.607 1.00 0.00 C ATOM 242 O ASP A 16 -0.411 -8.966 -11.723 1.00 0.00 O ATOM 243 CB ASP A 16 -1.188 -9.537 -8.399 1.00 0.00 C ATOM 244 CG ASP A 16 -2.460 -10.113 -8.991 1.00 0.00 C ATOM 245 OD1 ASP A 16 -3.298 -9.325 -9.478 1.00 0.00 O ATOM 246 OD2 ASP A 16 -2.618 -11.352 -8.970 1.00 0.00 O ATOM 0 H ASP A 16 -2.334 -7.742 -9.874 1.00 0.00 H new ATOM 0 HA ASP A 16 0.398 -8.166 -8.860 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.510 -10.351 -8.140 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.426 -9.014 -7.473 1.00 0.00 H new ATOM 251 N ASN A 17 0.778 -10.361 -10.416 1.00 0.00 N ATOM 252 CA ASN A 17 1.281 -11.156 -11.533 1.00 0.00 C ATOM 253 C ASN A 17 0.153 -11.539 -12.489 1.00 0.00 C ATOM 254 O ASN A 17 0.337 -11.559 -13.706 1.00 0.00 O ATOM 255 CB ASN A 17 1.972 -12.418 -11.014 1.00 0.00 C ATOM 256 CG ASN A 17 3.315 -12.123 -10.378 1.00 0.00 C ATOM 257 OD1 ASN A 17 4.336 -12.052 -11.062 1.00 0.00 O ATOM 258 ND2 ASN A 17 3.321 -11.947 -9.062 1.00 0.00 N ATOM 0 H ASN A 17 1.100 -10.672 -9.499 1.00 0.00 H new ATOM 0 HA ASN A 17 2.002 -10.549 -12.080 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.327 -12.907 -10.284 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.110 -13.118 -11.838 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.196 -11.744 -8.579 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.451 -12.015 -8.534 1.00 0.00 H new ATOM 265 N MET A 18 -1.014 -11.840 -11.928 1.00 0.00 N ATOM 266 CA MET A 18 -2.171 -12.220 -12.728 1.00 0.00 C ATOM 267 C MET A 18 -3.430 -12.294 -11.867 1.00 0.00 C ATOM 268 O MET A 18 -3.973 -13.374 -11.632 1.00 0.00 O ATOM 269 CB MET A 18 -1.918 -13.566 -13.407 1.00 0.00 C ATOM 270 CG MET A 18 -1.753 -14.722 -12.432 1.00 0.00 C ATOM 271 SD MET A 18 -0.692 -16.029 -13.077 1.00 0.00 S ATOM 272 CE MET A 18 -1.904 -17.104 -13.840 1.00 0.00 C ATOM 0 H MET A 18 -1.183 -11.828 -10.922 1.00 0.00 H new ATOM 0 HA MET A 18 -2.325 -11.457 -13.491 1.00 0.00 H new ATOM 0 HB2 MET A 18 -2.747 -13.785 -14.079 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.021 -13.490 -14.022 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.334 -14.347 -11.498 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.733 -15.137 -12.198 1.00 0.00 H new ATOM 0 HE1 MET A 18 -1.400 -17.962 -14.285 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.611 -17.449 -13.085 1.00 0.00 H new ATOM 0 HE3 MET A 18 -2.440 -16.556 -14.615 1.00 0.00 H new ATOM 282 N GLY A 19 -3.893 -11.138 -11.400 1.00 0.00 N ATOM 283 CA GLY A 19 -5.082 -11.099 -10.573 1.00 0.00 C ATOM 284 C GLY A 19 -5.867 -9.813 -10.736 1.00 0.00 C ATOM 285 O GLY A 19 -6.467 -9.573 -11.784 1.00 0.00 O ATOM 0 H GLY A 19 -3.465 -10.230 -11.580 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.722 -11.945 -10.824 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.796 -11.215 -9.528 1.00 0.00 H new ATOM 289 N ARG A 20 -5.863 -8.985 -9.698 1.00 0.00 N ATOM 290 CA ARG A 20 -6.583 -7.718 -9.728 1.00 0.00 C ATOM 291 C ARG A 20 -5.794 -6.624 -9.020 1.00 0.00 C ATOM 292 O ARG A 20 -4.744 -6.881 -8.432 1.00 0.00 O ATOM 293 CB ARG A 20 -7.959 -7.879 -9.078 1.00 0.00 C ATOM 294 CG ARG A 20 -9.112 -7.799 -10.065 1.00 0.00 C ATOM 295 CD ARG A 20 -9.295 -6.386 -10.597 1.00 0.00 C ATOM 296 NE ARG A 20 -10.648 -6.162 -11.099 1.00 0.00 N ATOM 297 CZ ARG A 20 -10.982 -5.152 -11.900 1.00 0.00 C ATOM 298 NH1 ARG A 20 -10.067 -4.274 -12.290 1.00 0.00 N ATOM 299 NH2 ARG A 20 -12.236 -5.020 -12.312 1.00 0.00 N ATOM 0 H ARG A 20 -5.369 -9.169 -8.825 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.712 -7.425 -10.770 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.998 -8.839 -8.563 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.086 -7.106 -8.320 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.929 -8.481 -10.896 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.031 -8.128 -9.580 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.079 -5.669 -9.805 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.577 -6.204 -11.396 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.379 -6.817 -10.820 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.101 -4.370 -11.976 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.329 -3.503 -12.904 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.944 -5.692 -12.015 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.493 -4.247 -12.926 1.00 0.00 H new ATOM 313 N ILE A 21 -6.308 -5.402 -9.085 1.00 0.00 N ATOM 314 CA ILE A 21 -5.657 -4.263 -8.455 1.00 0.00 C ATOM 315 C ILE A 21 -6.081 -4.128 -6.998 1.00 0.00 C ATOM 316 O ILE A 21 -7.260 -3.938 -6.700 1.00 0.00 O ATOM 317 CB ILE A 21 -5.980 -2.942 -9.183 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.912 -3.123 -10.701 1.00 0.00 C ATOM 319 CG2 ILE A 21 -5.025 -1.846 -8.737 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.917 -2.278 -11.453 1.00 0.00 C ATOM 0 H ILE A 21 -7.176 -5.175 -9.569 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.585 -4.449 -8.514 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.997 -2.649 -8.922 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.908 -2.872 -11.045 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.079 -4.173 -10.942 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.265 -0.920 -9.259 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.123 -1.693 -7.662 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.001 -2.139 -8.970 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.813 -2.456 -12.523 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.926 -2.545 -11.137 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.737 -1.224 -11.241 1.00 0.00 H new ATOM 332 N TYR A 22 -5.113 -4.217 -6.094 1.00 0.00 N ATOM 333 CA TYR A 22 -5.391 -4.092 -4.669 1.00 0.00 C ATOM 334 C TYR A 22 -4.510 -3.019 -4.043 1.00 0.00 C ATOM 335 O TYR A 22 -3.438 -2.701 -4.558 1.00 0.00 O ATOM 336 CB TYR A 22 -5.204 -5.437 -3.949 1.00 0.00 C ATOM 337 CG TYR A 22 -3.978 -6.229 -4.368 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.836 -5.607 -4.868 1.00 0.00 C ATOM 339 CD2 TYR A 22 -3.964 -7.614 -4.254 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.726 -6.343 -5.241 1.00 0.00 C ATOM 341 CE2 TYR A 22 -2.859 -8.355 -4.622 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.743 -7.714 -5.115 1.00 0.00 C ATOM 343 OH TYR A 22 -0.638 -8.449 -5.482 1.00 0.00 O ATOM 0 H TYR A 22 -4.131 -4.375 -6.322 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.433 -3.792 -4.554 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.148 -5.252 -2.876 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.089 -6.049 -4.121 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.817 -4.532 -4.966 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.836 -8.121 -3.869 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.850 -5.845 -5.629 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.869 -9.431 -4.524 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.813 -9.401 -5.330 1.00 0.00 H new ATOM 353 N TYR A 23 -4.973 -2.452 -2.939 1.00 0.00 N ATOM 354 CA TYR A 23 -4.230 -1.407 -2.250 1.00 0.00 C ATOM 355 C TYR A 23 -3.427 -2.002 -1.099 1.00 0.00 C ATOM 356 O TYR A 23 -3.911 -2.104 0.029 1.00 0.00 O ATOM 357 CB TYR A 23 -5.200 -0.318 -1.766 1.00 0.00 C ATOM 358 CG TYR A 23 -4.756 0.447 -0.537 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.419 0.759 -0.320 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.687 0.860 0.407 1.00 0.00 C ATOM 361 CE1 TYR A 23 -3.024 1.458 0.805 1.00 0.00 C ATOM 362 CE2 TYR A 23 -5.301 1.560 1.533 1.00 0.00 C ATOM 363 CZ TYR A 23 -3.968 1.855 1.728 1.00 0.00 C ATOM 364 OH TYR A 23 -3.578 2.553 2.849 1.00 0.00 O ATOM 0 H TYR A 23 -5.860 -2.698 -2.501 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.521 -0.946 -2.938 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.357 0.392 -2.578 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.164 -0.781 -1.556 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.677 0.450 -1.042 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.732 0.630 0.258 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.981 1.692 0.960 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.039 1.875 2.257 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.858 2.067 3.303 1.00 0.00 H new ATOM 374 N VAL A 24 -2.197 -2.395 -1.405 1.00 0.00 N ATOM 375 CA VAL A 24 -1.309 -2.985 -0.416 1.00 0.00 C ATOM 376 C VAL A 24 -0.433 -1.926 0.244 1.00 0.00 C ATOM 377 O VAL A 24 0.046 -1.003 -0.413 1.00 0.00 O ATOM 378 CB VAL A 24 -0.422 -4.077 -1.045 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.424 -3.500 -2.166 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.453 -4.734 0.006 1.00 0.00 C ATOM 0 H VAL A 24 -1.791 -2.314 -2.337 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.938 -3.442 0.348 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.073 -4.842 -1.468 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.043 -4.287 -2.597 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.226 -3.087 -2.937 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.064 -2.711 -1.770 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.070 -5.501 -0.462 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.095 -3.983 0.466 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.176 -5.191 0.770 1.00 0.00 H new ATOM 390 N ASP A 25 -0.232 -2.068 1.549 1.00 0.00 N ATOM 391 CA ASP A 25 0.581 -1.125 2.306 1.00 0.00 C ATOM 392 C ASP A 25 2.024 -1.608 2.402 1.00 0.00 C ATOM 393 O ASP A 25 2.297 -2.805 2.305 1.00 0.00 O ATOM 394 CB ASP A 25 -0.002 -0.933 3.708 1.00 0.00 C ATOM 395 CG ASP A 25 -0.001 0.521 4.139 1.00 0.00 C ATOM 396 OD1 ASP A 25 1.084 1.139 4.142 1.00 0.00 O ATOM 397 OD2 ASP A 25 -1.087 1.041 4.471 1.00 0.00 O ATOM 0 H ASP A 25 -0.622 -2.829 2.105 1.00 0.00 H new ATOM 0 HA ASP A 25 0.572 -0.169 1.782 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.023 -1.315 3.730 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.574 -1.521 4.422 1.00 0.00 H new ATOM 402 N HIS A 26 2.945 -0.670 2.589 1.00 0.00 N ATOM 403 CA HIS A 26 4.360 -0.997 2.695 1.00 0.00 C ATOM 404 C HIS A 26 4.821 -0.967 4.151 1.00 0.00 C ATOM 405 O HIS A 26 5.789 -1.633 4.517 1.00 0.00 O ATOM 406 CB HIS A 26 5.193 -0.021 1.860 1.00 0.00 C ATOM 407 CG HIS A 26 6.140 -0.697 0.920 1.00 0.00 C ATOM 408 ND1 HIS A 26 5.867 -1.905 0.314 1.00 0.00 N ATOM 409 CD2 HIS A 26 7.368 -0.328 0.481 1.00 0.00 C ATOM 410 CE1 HIS A 26 6.885 -2.249 -0.457 1.00 0.00 C ATOM 411 NE2 HIS A 26 7.807 -1.309 -0.373 1.00 0.00 N ATOM 0 H HIS A 26 2.736 0.325 2.670 1.00 0.00 H new ATOM 0 HA HIS A 26 4.504 -2.007 2.311 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.522 0.620 1.288 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.759 0.627 2.530 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.902 0.571 0.753 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.950 -3.147 -1.054 1.00 0.00 H new ATOM 0 HE2 HIS A 26 8.701 -1.311 -0.863 1.00 0.00 H new ATOM 420 N PHE A 27 4.122 -0.193 4.975 1.00 0.00 N ATOM 421 CA PHE A 27 4.463 -0.079 6.390 1.00 0.00 C ATOM 422 C PHE A 27 3.861 -1.228 7.193 1.00 0.00 C ATOM 423 O PHE A 27 4.409 -1.636 8.216 1.00 0.00 O ATOM 424 CB PHE A 27 3.973 1.262 6.945 1.00 0.00 C ATOM 425 CG PHE A 27 5.082 2.147 7.440 1.00 0.00 C ATOM 426 CD1 PHE A 27 6.081 1.638 8.255 1.00 0.00 C ATOM 427 CD2 PHE A 27 5.123 3.488 7.094 1.00 0.00 C ATOM 428 CE1 PHE A 27 7.102 2.450 8.712 1.00 0.00 C ATOM 429 CE2 PHE A 27 6.140 4.305 7.549 1.00 0.00 C ATOM 430 CZ PHE A 27 7.131 3.784 8.360 1.00 0.00 C ATOM 0 H PHE A 27 3.317 0.364 4.689 1.00 0.00 H new ATOM 0 HA PHE A 27 5.548 -0.130 6.482 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.419 1.788 6.167 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.276 1.075 7.762 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.061 0.595 8.536 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.351 3.900 6.461 1.00 0.00 H new ATOM 0 HE1 PHE A 27 7.876 2.041 9.344 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.161 5.349 7.272 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.927 4.420 8.718 1.00 0.00 H new ATOM 440 N THR A 28 2.728 -1.745 6.724 1.00 0.00 N ATOM 441 CA THR A 28 2.052 -2.844 7.403 1.00 0.00 C ATOM 442 C THR A 28 2.234 -4.157 6.644 1.00 0.00 C ATOM 443 O THR A 28 2.139 -5.238 7.230 1.00 0.00 O ATOM 444 CB THR A 28 0.563 -2.535 7.559 1.00 0.00 C ATOM 445 OG1 THR A 28 -0.083 -2.532 6.299 1.00 0.00 O ATOM 446 CG2 THR A 28 0.295 -1.200 8.217 1.00 0.00 C ATOM 0 H THR A 28 2.260 -1.420 5.878 1.00 0.00 H new ATOM 0 HA THR A 28 2.501 -2.954 8.390 1.00 0.00 H new ATOM 0 HB THR A 28 0.170 -3.323 8.202 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.035 -2.334 6.420 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.781 -1.043 8.297 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.738 -1.190 9.213 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.734 -0.404 7.616 1.00 0.00 H new ATOM 454 N ARG A 29 2.489 -4.057 5.339 1.00 0.00 N ATOM 455 CA ARG A 29 2.685 -5.231 4.482 1.00 0.00 C ATOM 456 C ARG A 29 1.351 -5.842 4.047 1.00 0.00 C ATOM 457 O ARG A 29 1.261 -6.446 2.979 1.00 0.00 O ATOM 458 CB ARG A 29 3.545 -6.289 5.187 1.00 0.00 C ATOM 459 CG ARG A 29 4.739 -6.746 4.366 1.00 0.00 C ATOM 460 CD ARG A 29 6.028 -6.093 4.842 1.00 0.00 C ATOM 461 NE ARG A 29 7.067 -7.078 5.131 1.00 0.00 N ATOM 462 CZ ARG A 29 6.979 -7.987 6.102 1.00 0.00 C ATOM 463 NH1 ARG A 29 5.904 -8.037 6.879 1.00 0.00 N ATOM 464 NH2 ARG A 29 7.969 -8.846 6.296 1.00 0.00 N ATOM 0 H ARG A 29 2.566 -3.167 4.847 1.00 0.00 H new ATOM 0 HA ARG A 29 3.209 -4.892 3.588 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.900 -5.884 6.135 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.924 -7.153 5.422 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.833 -7.830 4.432 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.574 -6.504 3.316 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.387 -5.401 4.080 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.827 -5.505 5.737 1.00 0.00 H new ATOM 0 HE ARG A 29 7.909 -7.070 4.556 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.139 -7.378 6.735 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.843 -8.735 7.620 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.798 -8.811 5.703 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.902 -9.542 7.039 1.00 0.00 H new ATOM 478 N THR A 30 0.317 -5.680 4.868 1.00 0.00 N ATOM 479 CA THR A 30 -0.999 -6.215 4.543 1.00 0.00 C ATOM 480 C THR A 30 -1.607 -5.444 3.382 1.00 0.00 C ATOM 481 O THR A 30 -1.093 -4.398 2.987 1.00 0.00 O ATOM 482 CB THR A 30 -1.927 -6.130 5.754 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.258 -6.552 6.930 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.181 -6.970 5.610 1.00 0.00 C ATOM 0 H THR A 30 0.366 -5.185 5.758 1.00 0.00 H new ATOM 0 HA THR A 30 -0.882 -7.261 4.260 1.00 0.00 H new ATOM 0 HB THR A 30 -2.218 -5.082 5.821 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.868 -6.489 7.694 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.795 -6.864 6.504 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.746 -6.634 4.740 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.905 -8.017 5.482 1.00 0.00 H new ATOM 492 N THR A 31 -2.700 -5.960 2.832 1.00 0.00 N ATOM 493 CA THR A 31 -3.354 -5.297 1.715 1.00 0.00 C ATOM 494 C THR A 31 -4.811 -5.016 1.995 1.00 0.00 C ATOM 495 O THR A 31 -5.432 -5.635 2.859 1.00 0.00 O ATOM 496 CB THR A 31 -3.274 -6.141 0.448 1.00 0.00 C ATOM 497 OG1 THR A 31 -1.956 -6.613 0.230 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.715 -5.391 -0.792 1.00 0.00 C ATOM 0 H THR A 31 -3.146 -6.825 3.138 1.00 0.00 H new ATOM 0 HA THR A 31 -2.824 -4.355 1.575 1.00 0.00 H new ATOM 0 HB THR A 31 -3.957 -6.974 0.613 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.933 -7.153 -0.588 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.635 -6.045 -1.660 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.750 -5.069 -0.674 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.078 -4.518 -0.935 1.00 0.00 H new ATOM 506 N THR A 32 -5.354 -4.097 1.217 1.00 0.00 N ATOM 507 CA THR A 32 -6.747 -3.742 1.321 1.00 0.00 C ATOM 508 C THR A 32 -7.329 -3.567 -0.077 1.00 0.00 C ATOM 509 O THR A 32 -6.822 -2.796 -0.891 1.00 0.00 O ATOM 510 CB THR A 32 -6.927 -2.472 2.152 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.625 -2.753 3.352 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.682 -1.385 1.425 1.00 0.00 C ATOM 0 H THR A 32 -4.841 -3.582 0.502 1.00 0.00 H new ATOM 0 HA THR A 32 -7.282 -4.543 1.831 1.00 0.00 H new ATOM 0 HB THR A 32 -5.918 -2.115 2.357 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.729 -1.928 3.871 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.775 -0.512 2.071 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.142 -1.110 0.519 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.675 -1.747 1.160 1.00 0.00 H new ATOM 520 N TRP A 33 -8.374 -4.317 -0.343 1.00 0.00 N ATOM 521 CA TRP A 33 -9.035 -4.302 -1.629 1.00 0.00 C ATOM 522 C TRP A 33 -10.276 -5.188 -1.577 1.00 0.00 C ATOM 523 O TRP A 33 -11.266 -4.947 -2.267 1.00 0.00 O ATOM 524 CB TRP A 33 -8.066 -4.820 -2.685 1.00 0.00 C ATOM 525 CG TRP A 33 -7.978 -6.315 -2.717 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.360 -7.144 -3.732 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.487 -7.157 -1.672 1.00 0.00 C ATOM 528 NE1 TRP A 33 -8.136 -8.454 -3.380 1.00 0.00 N ATOM 529 CE2 TRP A 33 -7.600 -8.486 -2.118 1.00 0.00 C ATOM 530 CE3 TRP A 33 -6.961 -6.915 -0.400 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.207 -9.567 -1.334 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.573 -7.985 0.374 1.00 0.00 C ATOM 533 CH2 TRP A 33 -6.699 -9.294 -0.093 1.00 0.00 C ATOM 0 H TRP A 33 -8.792 -4.959 0.331 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.340 -3.286 -1.880 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.379 -4.459 -3.665 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.075 -4.407 -2.494 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.777 -6.819 -4.674 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.336 -9.268 -3.962 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.861 -5.905 -0.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.299 -10.582 -1.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.165 -7.809 1.358 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.388 -10.112 0.540 1.00 0.00 H new ATOM 544 N GLN A 34 -10.193 -6.223 -0.744 1.00 0.00 N ATOM 545 CA GLN A 34 -11.279 -7.178 -0.571 1.00 0.00 C ATOM 546 C GLN A 34 -12.170 -6.776 0.601 1.00 0.00 C ATOM 547 O GLN A 34 -11.812 -6.974 1.761 1.00 0.00 O ATOM 548 CB GLN A 34 -10.709 -8.586 -0.346 1.00 0.00 C ATOM 549 CG GLN A 34 -11.005 -9.548 -1.484 1.00 0.00 C ATOM 550 CD GLN A 34 -12.357 -10.220 -1.342 1.00 0.00 C ATOM 551 OE1 GLN A 34 -12.905 -10.313 -0.244 1.00 0.00 O ATOM 552 NE2 GLN A 34 -12.902 -10.696 -2.456 1.00 0.00 N ATOM 0 H GLN A 34 -9.372 -6.421 -0.172 1.00 0.00 H new ATOM 0 HA GLN A 34 -11.886 -7.180 -1.477 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.630 -8.515 -0.212 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.119 -8.992 0.579 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -10.969 -9.008 -2.430 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.227 -10.310 -1.522 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -12.413 -10.597 -3.346 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -13.810 -11.160 -2.422 1.00 0.00 H new ATOM 561 N ARG A 35 -13.332 -6.210 0.287 1.00 0.00 N ATOM 562 CA ARG A 35 -14.272 -5.779 1.316 1.00 0.00 C ATOM 563 C ARG A 35 -14.899 -6.980 2.023 1.00 0.00 C ATOM 564 O ARG A 35 -15.176 -8.003 1.398 1.00 0.00 O ATOM 565 CB ARG A 35 -15.368 -4.908 0.700 1.00 0.00 C ATOM 566 CG ARG A 35 -16.251 -5.647 -0.290 1.00 0.00 C ATOM 567 CD ARG A 35 -16.701 -4.739 -1.423 1.00 0.00 C ATOM 568 NE ARG A 35 -17.561 -3.658 -0.948 1.00 0.00 N ATOM 569 CZ ARG A 35 -18.366 -2.951 -1.737 1.00 0.00 C ATOM 570 NH1 ARG A 35 -18.426 -3.207 -3.038 1.00 0.00 N ATOM 571 NH2 ARG A 35 -19.116 -1.984 -1.224 1.00 0.00 N ATOM 0 H ARG A 35 -13.644 -6.040 -0.669 1.00 0.00 H new ATOM 0 HA ARG A 35 -13.721 -5.195 2.053 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -15.991 -4.505 1.498 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -14.905 -4.059 0.197 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -15.707 -6.498 -0.699 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -17.124 -6.045 0.227 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -15.827 -4.316 -1.918 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -17.236 -5.327 -2.169 1.00 0.00 H new ATOM 0 HE ARG A 35 -17.543 -3.432 0.046 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -17.853 -3.950 -3.439 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -19.045 -2.661 -3.637 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -19.075 -1.783 -0.225 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -19.733 -1.442 -1.829 1.00 0.00 H new ATOM 585 N PRO A 36 -15.130 -6.871 3.344 1.00 0.00 N ATOM 586 CA PRO A 36 -15.726 -7.952 4.133 1.00 0.00 C ATOM 587 C PRO A 36 -17.232 -8.066 3.918 1.00 0.00 C ATOM 588 O PRO A 36 -17.785 -7.459 3.000 1.00 0.00 O ATOM 589 CB PRO A 36 -15.421 -7.539 5.572 1.00 0.00 C ATOM 590 CG PRO A 36 -15.375 -6.051 5.530 1.00 0.00 C ATOM 591 CD PRO A 36 -14.830 -5.686 4.173 1.00 0.00 C ATOM 0 HA PRO A 36 -15.328 -8.929 3.858 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -16.190 -7.893 6.258 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.473 -7.956 5.912 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -16.368 -5.626 5.678 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.739 -5.659 6.323 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.308 -4.790 3.778 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.759 -5.486 4.212 1.00 0.00 H new ATOM 599 N THR A 37 -17.889 -8.847 4.768 1.00 0.00 N ATOM 600 CA THR A 37 -19.332 -9.039 4.673 1.00 0.00 C ATOM 601 C THR A 37 -20.041 -8.444 5.886 1.00 0.00 C ATOM 602 O THR A 37 -20.130 -9.079 6.938 1.00 0.00 O ATOM 603 CB THR A 37 -19.662 -10.529 4.555 1.00 0.00 C ATOM 604 OG1 THR A 37 -18.845 -11.293 5.422 1.00 0.00 O ATOM 605 CG2 THR A 37 -19.478 -11.072 3.154 1.00 0.00 C ATOM 0 H THR A 37 -17.445 -9.358 5.531 1.00 0.00 H new ATOM 0 HA THR A 37 -19.684 -8.523 3.780 1.00 0.00 H new ATOM 0 HB THR A 37 -20.714 -10.615 4.826 1.00 0.00 H new ATOM 0 HG1 THR A 37 -18.899 -10.927 6.330 1.00 0.00 H new ATOM 0 HG21 THR A 37 -19.728 -12.133 3.139 1.00 0.00 H new ATOM 0 HG22 THR A 37 -20.132 -10.535 2.467 1.00 0.00 H new ATOM 0 HG23 THR A 37 -18.441 -10.940 2.846 1.00 0.00 H new ATOM 613 N LEU A 38 -20.545 -7.225 5.732 1.00 0.00 N ATOM 614 CA LEU A 38 -21.247 -6.546 6.814 1.00 0.00 C ATOM 615 C LEU A 38 -22.753 -6.541 6.570 1.00 0.00 C ATOM 616 O LEU A 38 -23.455 -5.614 6.975 1.00 0.00 O ATOM 617 CB LEU A 38 -20.738 -5.110 6.959 1.00 0.00 C ATOM 618 CG LEU A 38 -20.652 -4.594 8.398 1.00 0.00 C ATOM 619 CD1 LEU A 38 -19.471 -3.652 8.559 1.00 0.00 C ATOM 620 CD2 LEU A 38 -21.948 -3.901 8.792 1.00 0.00 C ATOM 0 H LEU A 38 -20.480 -6.687 4.868 1.00 0.00 H new ATOM 0 HA LEU A 38 -21.049 -7.090 7.738 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -19.749 -5.044 6.506 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -21.393 -4.450 6.391 1.00 0.00 H new ATOM 0 HG LEU A 38 -20.501 -5.446 9.061 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -19.427 -3.296 9.588 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -18.549 -4.180 8.318 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -19.589 -2.803 7.886 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -21.870 -3.540 9.818 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -22.128 -3.059 8.124 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -22.775 -4.607 8.717 1.00 0.00 H new ATOM 632 N GLU A 39 -23.243 -7.582 5.904 1.00 0.00 N ATOM 633 CA GLU A 39 -24.665 -7.698 5.607 1.00 0.00 C ATOM 634 C GLU A 39 -25.018 -9.121 5.185 1.00 0.00 C ATOM 635 O GLU A 39 -25.436 -9.909 6.059 1.00 0.00 O ATOM 636 CB GLU A 39 -25.059 -6.711 4.505 1.00 0.00 C ATOM 637 CG GLU A 39 -25.828 -5.503 5.016 1.00 0.00 C ATOM 638 CD GLU A 39 -26.195 -4.534 3.909 1.00 0.00 C ATOM 639 OE1 GLU A 39 -27.156 -4.820 3.164 1.00 0.00 O ATOM 640 OE2 GLU A 39 -25.521 -3.490 3.787 1.00 0.00 O ATOM 641 OXT GLU A 39 -24.872 -9.436 3.986 1.00 0.00 O ATOM 0 H GLU A 39 -22.676 -8.357 5.560 1.00 0.00 H new ATOM 0 HA GLU A 39 -25.222 -7.460 6.513 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -24.158 -6.369 3.996 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -25.666 -7.231 3.764 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -26.737 -5.840 5.515 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -25.228 -4.984 5.763 1.00 0.00 H new TER 648 GLU A 39