USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 408 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 33 HIS : no HD1:sc= 1.2 K(o=1.5,f=-4.4!) USER MOD Set 1.2: A 49 SER OG : rot -135:sc= 0.301 USER MOD Single : A 4 LYS NZ :NH3+ -179:sc= 2.03 (180deg=2.01) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc=-0.00711 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00624 USER MOD Single : A 32 MET CE :methyl -177:sc= -0.263 (180deg=-0.334) USER MOD Single : A 34 GLN : amide:sc= -1.26! K(o=-1.3!,f=-0.098) USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -1.16 K(o=-1.2,f=-0.011) USER MOD Single : A 50 ASN : amide:sc= -0.0624 K(o=-0.062,f=-0.6) USER MOD Single : A 52 LYS NZ :NH3+ -143:sc= 1.24 (180deg=0.14) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 2 -5.455 7.275 12.516 1.00 0.00 N ATOM 19 CA GLY A 2 -5.266 6.081 11.722 1.00 0.00 C ATOM 20 C GLY A 2 -4.030 6.169 10.859 1.00 0.00 C ATOM 21 O GLY A 2 -3.094 6.898 11.186 1.00 0.00 O ATOM 0 HA2 GLY A 2 -5.188 5.216 12.380 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.140 5.923 11.090 1.00 0.00 H new ATOM 25 N LEU A 3 -4.027 5.436 9.760 1.00 0.00 N ATOM 26 CA LEU A 3 -2.904 5.453 8.837 1.00 0.00 C ATOM 27 C LEU A 3 -2.883 6.748 8.034 1.00 0.00 C ATOM 28 O LEU A 3 -3.900 7.161 7.471 1.00 0.00 O ATOM 29 CB LEU A 3 -2.977 4.259 7.882 1.00 0.00 C ATOM 30 CG LEU A 3 -2.813 2.884 8.531 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.030 1.786 7.503 1.00 0.00 C ATOM 32 CD2 LEU A 3 -1.434 2.752 9.164 1.00 0.00 C ATOM 0 H LEU A 3 -4.791 4.820 9.484 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.988 5.387 9.423 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.938 4.286 7.368 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.205 4.377 7.122 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.563 2.781 9.315 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.910 0.813 7.979 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.036 1.867 7.091 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.300 1.890 6.700 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.336 1.767 9.621 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.669 2.874 8.398 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.309 3.520 9.927 1.00 0.00 H new ATOM 43 N LYS A 4 -1.734 7.399 8.018 1.00 0.00 N ATOM 44 CA LYS A 4 -1.507 8.546 7.158 1.00 0.00 C ATOM 45 C LYS A 4 -0.615 8.120 6.001 1.00 0.00 C ATOM 46 O LYS A 4 -0.116 6.995 5.992 1.00 0.00 O ATOM 47 CB LYS A 4 -0.832 9.678 7.940 1.00 0.00 C ATOM 48 CG LYS A 4 -1.662 10.230 9.090 1.00 0.00 C ATOM 49 CD LYS A 4 -3.001 10.743 8.599 1.00 0.00 C ATOM 50 CE LYS A 4 -3.675 11.658 9.605 1.00 0.00 C ATOM 51 NZ LYS A 4 -4.889 12.289 9.026 1.00 0.00 N ATOM 0 H LYS A 4 -0.934 7.148 8.599 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.463 8.910 6.782 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.117 9.315 8.335 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.601 10.491 7.252 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.819 9.451 9.836 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.118 11.037 9.581 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.859 11.280 7.661 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.655 9.897 8.386 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.946 11.089 10.494 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.976 12.432 9.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.320 12.922 9.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.627 12.837 8.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.571 11.550 8.761 1.00 0.00 H new ATOM 61 N TRP A 5 -0.391 9.002 5.042 1.00 0.00 N ATOM 62 CA TRP A 5 0.532 8.700 3.956 1.00 0.00 C ATOM 63 C TRP A 5 1.960 8.716 4.483 1.00 0.00 C ATOM 64 O TRP A 5 2.875 8.157 3.878 1.00 0.00 O ATOM 65 CB TRP A 5 0.380 9.695 2.809 1.00 0.00 C ATOM 66 CG TRP A 5 -0.958 9.632 2.134 1.00 0.00 C ATOM 67 CD1 TRP A 5 -1.914 10.605 2.124 1.00 0.00 C ATOM 68 CD2 TRP A 5 -1.497 8.532 1.387 1.00 0.00 C ATOM 69 NE1 TRP A 5 -2.998 10.190 1.394 1.00 0.00 N ATOM 70 CE2 TRP A 5 -2.771 8.920 0.938 1.00 0.00 C ATOM 71 CE3 TRP A 5 -1.025 7.262 1.048 1.00 0.00 C ATOM 72 CZ2 TRP A 5 -3.580 8.085 0.167 1.00 0.00 C ATOM 73 CZ3 TRP A 5 -1.827 6.432 0.287 1.00 0.00 C ATOM 74 CH2 TRP A 5 -3.092 6.847 -0.146 1.00 0.00 C ATOM 0 H TRP A 5 -0.828 9.922 4.990 1.00 0.00 H new ATOM 0 HA TRP A 5 0.298 7.708 3.568 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.538 10.704 3.191 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.160 9.508 2.071 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.830 11.562 2.618 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.839 10.740 1.219 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.049 6.934 1.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.555 8.405 -0.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.472 5.447 0.022 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.695 6.175 -0.739 1.00 0.00 H new ATOM 84 N THR A 6 2.129 9.362 5.628 1.00 0.00 N ATOM 85 CA THR A 6 3.398 9.377 6.328 1.00 0.00 C ATOM 86 C THR A 6 3.728 7.979 6.854 1.00 0.00 C ATOM 87 O THR A 6 4.895 7.622 7.034 1.00 0.00 O ATOM 88 CB THR A 6 3.341 10.377 7.498 1.00 0.00 C ATOM 89 OG1 THR A 6 2.783 11.615 7.037 1.00 0.00 O ATOM 90 CG2 THR A 6 4.724 10.629 8.081 1.00 0.00 C ATOM 0 H THR A 6 1.390 9.888 6.094 1.00 0.00 H new ATOM 0 HA THR A 6 4.179 9.685 5.633 1.00 0.00 H new ATOM 0 HB THR A 6 2.716 9.951 8.282 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.744 12.253 7.780 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.648 11.339 8.904 1.00 0.00 H new ATOM 0 HG22 THR A 6 5.141 9.691 8.448 1.00 0.00 H new ATOM 0 HG23 THR A 6 5.376 11.038 7.309 1.00 0.00 H new ATOM 98 N ASP A 7 2.688 7.180 7.061 1.00 0.00 N ATOM 99 CA ASP A 7 2.848 5.818 7.555 1.00 0.00 C ATOM 100 C ASP A 7 2.993 4.849 6.389 1.00 0.00 C ATOM 101 O ASP A 7 2.425 3.760 6.402 1.00 0.00 O ATOM 102 CB ASP A 7 1.649 5.403 8.417 1.00 0.00 C ATOM 103 CG ASP A 7 1.449 6.298 9.622 1.00 0.00 C ATOM 104 OD1 ASP A 7 2.235 6.199 10.585 1.00 0.00 O ATOM 105 OD2 ASP A 7 0.502 7.111 9.610 1.00 0.00 O ATOM 0 H ASP A 7 1.720 7.454 6.893 1.00 0.00 H new ATOM 0 HA ASP A 7 3.748 5.787 8.169 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.747 5.418 7.806 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.789 4.376 8.753 1.00 0.00 H new ATOM 109 N SER A 8 3.762 5.253 5.384 1.00 0.00 N ATOM 110 CA SER A 8 3.940 4.457 4.175 1.00 0.00 C ATOM 111 C SER A 8 4.534 3.082 4.484 1.00 0.00 C ATOM 112 O SER A 8 4.248 2.100 3.798 1.00 0.00 O ATOM 113 CB SER A 8 4.821 5.216 3.188 1.00 0.00 C ATOM 114 OG SER A 8 6.029 5.640 3.802 1.00 0.00 O ATOM 0 H SER A 8 4.276 6.134 5.383 1.00 0.00 H new ATOM 0 HA SER A 8 2.960 4.289 3.729 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.048 4.578 2.334 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.281 6.082 2.805 1.00 0.00 H new ATOM 0 HG SER A 8 6.577 6.122 3.148 1.00 0.00 H new ATOM 119 N ARG A 9 5.347 3.020 5.530 1.00 0.00 N ATOM 120 CA ARG A 9 5.938 1.764 5.972 1.00 0.00 C ATOM 121 C ARG A 9 4.862 0.874 6.578 1.00 0.00 C ATOM 122 O ARG A 9 4.718 -0.292 6.213 1.00 0.00 O ATOM 123 CB ARG A 9 7.040 2.029 7.003 1.00 0.00 C ATOM 124 CG ARG A 9 7.704 0.766 7.529 1.00 0.00 C ATOM 125 CD ARG A 9 8.686 1.074 8.646 1.00 0.00 C ATOM 126 NE ARG A 9 8.037 1.710 9.788 1.00 0.00 N ATOM 127 CZ ARG A 9 8.678 2.178 10.855 1.00 0.00 C ATOM 128 NH1 ARG A 9 9.997 2.059 10.964 1.00 0.00 N ATOM 129 NH2 ARG A 9 7.984 2.760 11.818 1.00 0.00 N ATOM 0 H ARG A 9 5.613 3.829 6.091 1.00 0.00 H new ATOM 0 HA ARG A 9 6.379 1.259 5.112 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.800 2.668 6.553 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.615 2.581 7.841 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.941 0.078 7.894 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.225 0.262 6.715 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.166 0.151 8.970 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.473 1.727 8.267 1.00 0.00 H new ATOM 0 HE ARG A 9 7.021 1.802 9.766 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.531 1.604 10.224 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.476 2.423 11.788 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.971 2.845 11.736 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.462 3.124 12.643 1.00 0.00 H new ATOM 140 N GLU A 10 4.094 1.457 7.489 1.00 0.00 N ATOM 141 CA GLU A 10 3.006 0.763 8.161 1.00 0.00 C ATOM 142 C GLU A 10 1.976 0.278 7.146 1.00 0.00 C ATOM 143 O GLU A 10 1.438 -0.825 7.263 1.00 0.00 O ATOM 144 CB GLU A 10 2.338 1.694 9.183 1.00 0.00 C ATOM 145 CG GLU A 10 3.208 2.061 10.385 1.00 0.00 C ATOM 146 CD GLU A 10 4.497 2.775 10.011 1.00 0.00 C ATOM 147 OE1 GLU A 10 4.473 3.637 9.108 1.00 0.00 O ATOM 148 OE2 GLU A 10 5.543 2.477 10.623 1.00 0.00 O ATOM 0 H GLU A 10 4.209 2.427 7.783 1.00 0.00 H new ATOM 0 HA GLU A 10 3.416 -0.102 8.683 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.039 2.611 8.676 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.426 1.218 9.545 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.633 2.697 11.058 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.453 1.153 10.936 1.00 0.00 H new ATOM 153 N ILE A 11 1.719 1.106 6.138 1.00 0.00 N ATOM 154 CA ILE A 11 0.788 0.748 5.076 1.00 0.00 C ATOM 155 C ILE A 11 1.342 -0.410 4.250 1.00 0.00 C ATOM 156 O ILE A 11 0.608 -1.319 3.865 1.00 0.00 O ATOM 157 CB ILE A 11 0.483 1.949 4.152 1.00 0.00 C ATOM 158 CG1 ILE A 11 -0.194 3.067 4.947 1.00 0.00 C ATOM 159 CG2 ILE A 11 -0.398 1.518 2.989 1.00 0.00 C ATOM 160 CD1 ILE A 11 -0.504 4.298 4.125 1.00 0.00 C ATOM 0 H ILE A 11 2.142 2.028 6.035 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.144 0.442 5.551 1.00 0.00 H new ATOM 0 HB ILE A 11 1.424 2.325 3.749 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.120 2.685 5.376 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.450 3.350 5.779 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.602 2.377 2.349 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.113 0.748 2.411 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.337 1.120 3.372 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.983 5.046 4.757 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.421 4.706 3.717 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.174 4.031 3.308 1.00 0.00 H new ATOM 171 N GLY A 12 2.648 -0.378 4.001 1.00 0.00 N ATOM 172 CA GLY A 12 3.297 -1.460 3.289 1.00 0.00 C ATOM 173 C GLY A 12 3.142 -2.782 4.010 1.00 0.00 C ATOM 174 O GLY A 12 2.876 -3.814 3.390 1.00 0.00 O ATOM 0 H GLY A 12 3.268 0.381 4.281 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.874 -1.541 2.288 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.356 -1.233 3.171 1.00 0.00 H new ATOM 178 N GLU A 13 3.302 -2.742 5.328 1.00 0.00 N ATOM 179 CA GLU A 13 3.113 -3.919 6.160 1.00 0.00 C ATOM 180 C GLU A 13 1.668 -4.398 6.089 1.00 0.00 C ATOM 181 O GLU A 13 1.412 -5.596 5.989 1.00 0.00 O ATOM 182 CB GLU A 13 3.503 -3.621 7.610 1.00 0.00 C ATOM 183 CG GLU A 13 4.978 -3.304 7.788 1.00 0.00 C ATOM 184 CD GLU A 13 5.357 -3.113 9.242 1.00 0.00 C ATOM 185 OE1 GLU A 13 5.262 -4.089 10.019 1.00 0.00 O ATOM 186 OE2 GLU A 13 5.769 -1.995 9.615 1.00 0.00 O ATOM 0 H GLU A 13 3.564 -1.901 5.843 1.00 0.00 H new ATOM 0 HA GLU A 13 3.760 -4.711 5.783 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.912 -2.779 7.971 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.247 -4.480 8.231 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.574 -4.112 7.363 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.222 -2.400 7.230 1.00 0.00 H new ATOM 191 N ALA A 14 0.731 -3.452 6.122 1.00 0.00 N ATOM 192 CA ALA A 14 -0.692 -3.769 6.018 1.00 0.00 C ATOM 193 C ALA A 14 -0.983 -4.568 4.756 1.00 0.00 C ATOM 194 O ALA A 14 -1.665 -5.592 4.794 1.00 0.00 O ATOM 195 CB ALA A 14 -1.527 -2.497 6.020 1.00 0.00 C ATOM 0 H ALA A 14 0.933 -2.457 6.220 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.960 -4.373 6.885 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.583 -2.755 5.942 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.355 -1.950 6.947 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.242 -1.873 5.173 1.00 0.00 H new ATOM 201 N LEU A 15 -0.439 -4.099 3.644 1.00 0.00 N ATOM 202 CA LEU A 15 -0.671 -4.722 2.351 1.00 0.00 C ATOM 203 C LEU A 15 -0.085 -6.129 2.298 1.00 0.00 C ATOM 204 O LEU A 15 -0.731 -7.059 1.823 1.00 0.00 O ATOM 205 CB LEU A 15 -0.074 -3.864 1.237 1.00 0.00 C ATOM 206 CG LEU A 15 -0.593 -2.427 1.159 1.00 0.00 C ATOM 207 CD1 LEU A 15 -0.034 -1.741 -0.067 1.00 0.00 C ATOM 208 CD2 LEU A 15 -2.114 -2.402 1.157 1.00 0.00 C ATOM 0 H LEU A 15 0.171 -3.282 3.612 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.749 -4.800 2.206 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.008 -3.834 1.366 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.268 -4.354 0.283 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.256 -1.883 2.041 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.409 -0.719 -0.114 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.054 -1.726 -0.011 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.344 -2.283 -0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.461 -1.370 1.101 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.486 -2.957 0.296 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.487 -2.861 2.073 1.00 0.00 H new ATOM 219 N TYR A 16 1.130 -6.287 2.802 1.00 0.00 N ATOM 220 CA TYR A 16 1.798 -7.583 2.768 1.00 0.00 C ATOM 221 C TYR A 16 1.156 -8.558 3.752 1.00 0.00 C ATOM 222 O TYR A 16 1.193 -9.772 3.554 1.00 0.00 O ATOM 223 CB TYR A 16 3.291 -7.429 3.072 1.00 0.00 C ATOM 224 CG TYR A 16 4.060 -8.727 2.955 1.00 0.00 C ATOM 225 CD1 TYR A 16 4.178 -9.368 1.730 1.00 0.00 C ATOM 226 CD2 TYR A 16 4.653 -9.316 4.066 1.00 0.00 C ATOM 227 CE1 TYR A 16 4.866 -10.559 1.613 1.00 0.00 C ATOM 228 CE2 TYR A 16 5.343 -10.509 3.955 1.00 0.00 C ATOM 229 CZ TYR A 16 5.445 -11.125 2.725 1.00 0.00 C ATOM 230 OH TYR A 16 6.131 -12.312 2.607 1.00 0.00 O ATOM 0 H TYR A 16 1.672 -5.540 3.237 1.00 0.00 H new ATOM 0 HA TYR A 16 1.686 -7.990 1.763 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.721 -6.697 2.388 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.411 -7.033 4.080 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.724 -8.928 0.854 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.574 -8.835 5.030 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.949 -11.045 0.652 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.799 -10.956 4.826 1.00 0.00 H new ATOM 0 HH TYR A 16 6.480 -12.577 3.484 1.00 0.00 H new ATOM 239 N ASP A 17 0.572 -8.025 4.814 1.00 0.00 N ATOM 240 CA ASP A 17 -0.110 -8.852 5.804 1.00 0.00 C ATOM 241 C ASP A 17 -1.462 -9.315 5.275 1.00 0.00 C ATOM 242 O ASP A 17 -1.887 -10.446 5.519 1.00 0.00 O ATOM 243 CB ASP A 17 -0.291 -8.079 7.114 1.00 0.00 C ATOM 244 CG ASP A 17 -1.095 -8.853 8.140 1.00 0.00 C ATOM 245 OD1 ASP A 17 -0.551 -9.808 8.733 1.00 0.00 O ATOM 246 OD2 ASP A 17 -2.275 -8.508 8.361 1.00 0.00 O ATOM 0 H ASP A 17 0.555 -7.025 5.015 1.00 0.00 H new ATOM 0 HA ASP A 17 0.506 -9.730 5.999 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.688 -7.841 7.529 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.789 -7.132 6.907 1.00 0.00 H new ATOM 250 N ALA A 18 -2.129 -8.434 4.540 1.00 0.00 N ATOM 251 CA ALA A 18 -3.435 -8.744 3.978 1.00 0.00 C ATOM 252 C ALA A 18 -3.311 -9.620 2.736 1.00 0.00 C ATOM 253 O ALA A 18 -4.135 -10.506 2.502 1.00 0.00 O ATOM 254 CB ALA A 18 -4.183 -7.460 3.652 1.00 0.00 C ATOM 0 H ALA A 18 -1.786 -7.499 4.320 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.000 -9.304 4.723 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.159 -7.704 3.232 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.316 -6.875 4.562 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.611 -6.880 2.928 1.00 0.00 H new ATOM 260 N TYR A 19 -2.279 -9.377 1.938 1.00 0.00 N ATOM 261 CA TYR A 19 -2.088 -10.123 0.700 1.00 0.00 C ATOM 262 C TYR A 19 -0.667 -10.679 0.600 1.00 0.00 C ATOM 263 O TYR A 19 0.134 -10.206 -0.205 1.00 0.00 O ATOM 264 CB TYR A 19 -2.380 -9.226 -0.508 1.00 0.00 C ATOM 265 CG TYR A 19 -3.719 -8.529 -0.438 1.00 0.00 C ATOM 266 CD1 TYR A 19 -4.895 -9.217 -0.705 1.00 0.00 C ATOM 267 CD2 TYR A 19 -3.805 -7.184 -0.097 1.00 0.00 C ATOM 268 CE1 TYR A 19 -6.120 -8.585 -0.632 1.00 0.00 C ATOM 269 CE2 TYR A 19 -5.027 -6.545 -0.024 1.00 0.00 C ATOM 270 CZ TYR A 19 -6.181 -7.250 -0.293 1.00 0.00 C ATOM 271 OH TYR A 19 -7.401 -6.624 -0.212 1.00 0.00 O ATOM 0 H TYR A 19 -1.565 -8.673 2.124 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.784 -10.962 0.705 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.594 -8.476 -0.591 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.341 -9.829 -1.415 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.851 -10.262 -0.974 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.902 -6.630 0.114 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.027 -9.134 -0.840 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.078 -5.500 0.242 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.271 -5.686 0.039 1.00 0.00 H new ATOM 280 N PRO A 20 -0.326 -11.690 1.420 1.00 0.00 N ATOM 281 CA PRO A 20 0.984 -12.338 1.353 1.00 0.00 C ATOM 282 C PRO A 20 1.080 -13.308 0.178 1.00 0.00 C ATOM 283 O PRO A 20 2.154 -13.529 -0.381 1.00 0.00 O ATOM 284 CB PRO A 20 1.081 -13.085 2.683 1.00 0.00 C ATOM 285 CG PRO A 20 -0.329 -13.357 3.084 1.00 0.00 C ATOM 286 CD PRO A 20 -1.175 -12.265 2.482 1.00 0.00 C ATOM 0 HA PRO A 20 1.792 -11.623 1.199 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.645 -14.011 2.574 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.595 -12.486 3.434 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -0.650 -14.335 2.726 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.427 -13.367 4.170 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.106 -12.661 2.076 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.445 -11.515 3.226 1.00 0.00 H new ATOM 291 N ASP A 21 -0.058 -13.879 -0.192 1.00 0.00 N ATOM 292 CA ASP A 21 -0.139 -14.807 -1.313 1.00 0.00 C ATOM 293 C ASP A 21 -0.448 -14.040 -2.605 1.00 0.00 C ATOM 294 O ASP A 21 -1.323 -14.411 -3.386 1.00 0.00 O ATOM 295 CB ASP A 21 -1.213 -15.865 -1.017 1.00 0.00 C ATOM 296 CG ASP A 21 -1.345 -16.925 -2.094 1.00 0.00 C ATOM 297 OD1 ASP A 21 -0.448 -17.786 -2.201 1.00 0.00 O ATOM 298 OD2 ASP A 21 -2.363 -16.919 -2.813 1.00 0.00 O ATOM 0 H ASP A 21 -0.950 -13.713 0.275 1.00 0.00 H new ATOM 0 HA ASP A 21 0.817 -15.314 -1.448 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.979 -16.351 -0.070 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.174 -15.367 -0.891 1.00 0.00 H new ATOM 302 N LEU A 22 0.266 -12.945 -2.812 1.00 0.00 N ATOM 303 CA LEU A 22 0.061 -12.111 -3.987 1.00 0.00 C ATOM 304 C LEU A 22 1.369 -11.415 -4.356 1.00 0.00 C ATOM 305 O LEU A 22 2.051 -10.871 -3.488 1.00 0.00 O ATOM 306 CB LEU A 22 -1.037 -11.072 -3.709 1.00 0.00 C ATOM 307 CG LEU A 22 -2.024 -10.816 -4.858 1.00 0.00 C ATOM 308 CD1 LEU A 22 -3.120 -9.862 -4.410 1.00 0.00 C ATOM 309 CD2 LEU A 22 -1.314 -10.258 -6.081 1.00 0.00 C ATOM 0 H LEU A 22 0.994 -12.612 -2.180 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.256 -12.736 -4.822 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.603 -11.395 -2.835 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.559 -10.127 -3.449 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.472 -11.771 -5.133 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.812 -9.690 -5.234 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.659 -10.297 -3.568 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.676 -8.914 -4.106 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.039 -10.088 -6.877 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.831 -9.316 -5.823 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.562 -10.970 -6.422 1.00 0.00 H new ATOM 320 N ASP A 23 1.728 -11.453 -5.633 1.00 0.00 N ATOM 321 CA ASP A 23 2.918 -10.755 -6.109 1.00 0.00 C ATOM 322 C ASP A 23 2.651 -9.258 -6.218 1.00 0.00 C ATOM 323 O ASP A 23 1.794 -8.828 -6.984 1.00 0.00 O ATOM 324 CB ASP A 23 3.367 -11.293 -7.473 1.00 0.00 C ATOM 325 CG ASP A 23 4.161 -12.580 -7.375 1.00 0.00 C ATOM 326 OD1 ASP A 23 3.545 -13.660 -7.297 1.00 0.00 O ATOM 327 OD2 ASP A 23 5.411 -12.516 -7.385 1.00 0.00 O ATOM 0 H ASP A 23 1.215 -11.957 -6.356 1.00 0.00 H new ATOM 0 HA ASP A 23 3.714 -10.929 -5.385 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.489 -11.462 -8.097 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.973 -10.537 -7.973 1.00 0.00 H new ATOM 331 N PRO A 24 3.392 -8.438 -5.460 1.00 0.00 N ATOM 332 CA PRO A 24 3.247 -6.978 -5.502 1.00 0.00 C ATOM 333 C PRO A 24 3.738 -6.384 -6.821 1.00 0.00 C ATOM 334 O PRO A 24 3.608 -5.189 -7.062 1.00 0.00 O ATOM 335 CB PRO A 24 4.118 -6.495 -4.338 1.00 0.00 C ATOM 336 CG PRO A 24 5.110 -7.585 -4.120 1.00 0.00 C ATOM 337 CD PRO A 24 4.412 -8.866 -4.487 1.00 0.00 C ATOM 0 HA PRO A 24 2.204 -6.671 -5.423 1.00 0.00 H new ATOM 0 HB2 PRO A 24 4.612 -5.554 -4.579 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.520 -6.321 -3.443 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.996 -7.434 -4.736 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.443 -7.607 -3.082 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.103 -9.589 -4.922 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.961 -9.341 -3.616 1.00 0.00 H new ATOM 342 N LYS A 25 4.304 -7.234 -7.669 1.00 0.00 N ATOM 343 CA LYS A 25 4.804 -6.806 -8.968 1.00 0.00 C ATOM 344 C LYS A 25 3.678 -6.772 -9.997 1.00 0.00 C ATOM 345 O LYS A 25 3.688 -5.951 -10.915 1.00 0.00 O ATOM 346 CB LYS A 25 5.919 -7.741 -9.437 1.00 0.00 C ATOM 347 CG LYS A 25 7.110 -7.770 -8.497 1.00 0.00 C ATOM 348 CD LYS A 25 8.122 -8.819 -8.916 1.00 0.00 C ATOM 349 CE LYS A 25 9.327 -8.832 -7.989 1.00 0.00 C ATOM 350 NZ LYS A 25 10.256 -9.947 -8.303 1.00 0.00 N ATOM 0 H LYS A 25 4.428 -8.228 -7.478 1.00 0.00 H new ATOM 0 HA LYS A 25 5.206 -5.798 -8.866 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.520 -8.750 -9.538 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.253 -7.430 -10.427 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.586 -6.790 -8.480 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.769 -7.976 -7.482 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.650 -9.802 -8.915 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.449 -8.623 -9.937 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.858 -7.883 -8.071 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.990 -8.921 -6.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.064 -9.920 -7.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.757 -10.854 -8.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.599 -9.849 -9.280 1.00 0.00 H new ATOM 360 N THR A 26 2.707 -7.662 -9.837 1.00 0.00 N ATOM 361 CA THR A 26 1.556 -7.700 -10.724 1.00 0.00 C ATOM 362 C THR A 26 0.527 -6.664 -10.292 1.00 0.00 C ATOM 363 O THR A 26 -0.283 -6.193 -11.096 1.00 0.00 O ATOM 364 CB THR A 26 0.915 -9.102 -10.745 1.00 0.00 C ATOM 365 OG1 THR A 26 0.666 -9.543 -9.406 1.00 0.00 O ATOM 366 CG2 THR A 26 1.821 -10.100 -11.448 1.00 0.00 C ATOM 0 H THR A 26 2.695 -8.367 -9.100 1.00 0.00 H new ATOM 0 HA THR A 26 1.899 -7.468 -11.732 1.00 0.00 H new ATOM 0 HB THR A 26 -0.026 -9.040 -11.291 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.257 -10.434 -9.426 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.348 -11.082 -11.450 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.991 -9.777 -12.475 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.775 -10.158 -10.923 1.00 0.00 H new ATOM 374 N VAL A 27 0.573 -6.314 -9.013 1.00 0.00 N ATOM 375 CA VAL A 27 -0.265 -5.259 -8.466 1.00 0.00 C ATOM 376 C VAL A 27 0.227 -3.904 -8.958 1.00 0.00 C ATOM 377 O VAL A 27 1.394 -3.562 -8.790 1.00 0.00 O ATOM 378 CB VAL A 27 -0.251 -5.267 -6.920 1.00 0.00 C ATOM 379 CG1 VAL A 27 -1.137 -4.162 -6.364 1.00 0.00 C ATOM 380 CG2 VAL A 27 -0.683 -6.621 -6.380 1.00 0.00 C ATOM 0 H VAL A 27 1.190 -6.752 -8.329 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.286 -5.438 -8.804 1.00 0.00 H new ATOM 0 HB VAL A 27 0.772 -5.081 -6.594 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.111 -4.188 -5.275 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.775 -3.195 -6.713 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.161 -4.310 -6.706 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.665 -6.601 -5.290 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.694 -6.843 -6.722 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.001 -7.391 -6.740 1.00 0.00 H new ATOM 390 N ARG A 28 -0.651 -3.146 -9.592 1.00 0.00 N ATOM 391 CA ARG A 28 -0.280 -1.838 -10.097 1.00 0.00 C ATOM 392 C ARG A 28 -0.661 -0.760 -9.092 1.00 0.00 C ATOM 393 O ARG A 28 -1.260 -1.061 -8.055 1.00 0.00 O ATOM 394 CB ARG A 28 -0.946 -1.572 -11.449 1.00 0.00 C ATOM 395 CG ARG A 28 -0.821 -2.730 -12.433 1.00 0.00 C ATOM 396 CD ARG A 28 0.615 -3.225 -12.549 1.00 0.00 C ATOM 397 NE ARG A 28 1.537 -2.165 -12.948 1.00 0.00 N ATOM 398 CZ ARG A 28 2.806 -2.094 -12.548 1.00 0.00 C ATOM 399 NH1 ARG A 28 3.304 -3.014 -11.728 1.00 0.00 N ATOM 400 NH2 ARG A 28 3.577 -1.109 -12.977 1.00 0.00 N ATOM 0 H ARG A 28 -1.620 -3.413 -9.768 1.00 0.00 H new ATOM 0 HA ARG A 28 0.800 -1.815 -10.240 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.002 -1.357 -11.287 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.503 -0.680 -11.893 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.463 -3.550 -12.112 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.176 -2.413 -13.414 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.933 -3.638 -11.592 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.660 -4.035 -13.277 1.00 0.00 H new ATOM 0 HE ARG A 28 1.189 -1.435 -13.570 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.714 -3.779 -11.402 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.276 -2.955 -11.425 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.200 -0.406 -13.613 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.549 -1.052 -12.672 1.00 0.00 H new ATOM 411 N PHE A 29 -0.331 0.489 -9.388 1.00 0.00 N ATOM 412 CA PHE A 29 -0.587 1.576 -8.450 1.00 0.00 C ATOM 413 C PHE A 29 -2.083 1.731 -8.191 1.00 0.00 C ATOM 414 O PHE A 29 -2.504 1.955 -7.054 1.00 0.00 O ATOM 415 CB PHE A 29 0.014 2.888 -8.967 1.00 0.00 C ATOM 416 CG PHE A 29 1.518 2.883 -9.001 1.00 0.00 C ATOM 417 CD1 PHE A 29 2.248 3.262 -7.885 1.00 0.00 C ATOM 418 CD2 PHE A 29 2.202 2.498 -10.144 1.00 0.00 C ATOM 419 CE1 PHE A 29 3.629 3.258 -7.908 1.00 0.00 C ATOM 420 CE2 PHE A 29 3.583 2.491 -10.171 1.00 0.00 C ATOM 421 CZ PHE A 29 4.298 2.871 -9.053 1.00 0.00 C ATOM 0 H PHE A 29 0.111 0.775 -10.262 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.105 1.328 -7.504 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.364 3.082 -9.971 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.325 3.709 -8.335 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.730 3.564 -6.987 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.649 2.200 -11.023 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.185 3.557 -7.032 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.104 2.188 -11.067 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.378 2.866 -9.073 1.00 0.00 H new ATOM 430 N THR A 30 -2.880 1.571 -9.239 1.00 0.00 N ATOM 431 CA THR A 30 -4.327 1.693 -9.130 1.00 0.00 C ATOM 432 C THR A 30 -4.921 0.547 -8.309 1.00 0.00 C ATOM 433 O THR A 30 -5.881 0.741 -7.560 1.00 0.00 O ATOM 434 CB THR A 30 -4.981 1.725 -10.522 1.00 0.00 C ATOM 435 OG1 THR A 30 -4.479 0.643 -11.319 1.00 0.00 O ATOM 436 CG2 THR A 30 -4.709 3.048 -11.220 1.00 0.00 C ATOM 0 H THR A 30 -2.546 1.355 -10.178 1.00 0.00 H new ATOM 0 HA THR A 30 -4.535 2.632 -8.618 1.00 0.00 H new ATOM 0 HB THR A 30 -6.059 1.618 -10.398 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.899 0.666 -12.204 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.182 3.045 -12.202 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.116 3.864 -10.623 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.634 3.184 -11.336 1.00 0.00 H new ATOM 444 N ASP A 31 -4.334 -0.639 -8.440 1.00 0.00 N ATOM 445 CA ASP A 31 -4.800 -1.809 -7.697 1.00 0.00 C ATOM 446 C ASP A 31 -4.513 -1.633 -6.217 1.00 0.00 C ATOM 447 O ASP A 31 -5.380 -1.851 -5.374 1.00 0.00 O ATOM 448 CB ASP A 31 -4.122 -3.092 -8.183 1.00 0.00 C ATOM 449 CG ASP A 31 -4.382 -3.391 -9.644 1.00 0.00 C ATOM 450 OD1 ASP A 31 -5.552 -3.601 -10.019 1.00 0.00 O ATOM 451 OD2 ASP A 31 -3.407 -3.426 -10.426 1.00 0.00 O ATOM 0 H ASP A 31 -3.537 -0.817 -9.051 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.873 -1.897 -7.866 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.047 -3.010 -8.022 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.472 -3.930 -7.580 1.00 0.00 H new ATOM 455 N MET A 32 -3.287 -1.227 -5.913 1.00 0.00 N ATOM 456 CA MET A 32 -2.872 -0.996 -4.537 1.00 0.00 C ATOM 457 C MET A 32 -3.700 0.131 -3.934 1.00 0.00 C ATOM 458 O MET A 32 -4.196 0.022 -2.810 1.00 0.00 O ATOM 459 CB MET A 32 -1.376 -0.660 -4.488 1.00 0.00 C ATOM 460 CG MET A 32 -0.780 -0.723 -3.093 1.00 0.00 C ATOM 461 SD MET A 32 -1.216 0.693 -2.060 1.00 0.00 S ATOM 462 CE MET A 32 -0.091 1.927 -2.695 1.00 0.00 C ATOM 0 H MET A 32 -2.560 -1.050 -6.606 1.00 0.00 H new ATOM 0 HA MET A 32 -3.038 -1.901 -3.952 1.00 0.00 H new ATOM 0 HB2 MET A 32 -0.836 -1.351 -5.135 1.00 0.00 H new ATOM 0 HB3 MET A 32 -1.224 0.340 -4.893 1.00 0.00 H new ATOM 0 HG2 MET A 32 -1.116 -1.637 -2.604 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.305 -0.785 -3.172 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.199 2.848 -2.122 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.933 1.564 -2.609 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.319 2.123 -3.743 1.00 0.00 H new ATOM 470 N HIS A 33 -3.880 1.198 -4.704 1.00 0.00 N ATOM 471 CA HIS A 33 -4.659 2.339 -4.249 1.00 0.00 C ATOM 472 C HIS A 33 -6.098 1.932 -3.963 1.00 0.00 C ATOM 473 O HIS A 33 -6.730 2.480 -3.067 1.00 0.00 O ATOM 474 CB HIS A 33 -4.651 3.470 -5.280 1.00 0.00 C ATOM 475 CG HIS A 33 -5.294 4.726 -4.773 1.00 0.00 C ATOM 476 ND1 HIS A 33 -6.643 4.993 -4.880 1.00 0.00 N ATOM 477 CD2 HIS A 33 -4.760 5.779 -4.120 1.00 0.00 C ATOM 478 CE1 HIS A 33 -6.905 6.155 -4.311 1.00 0.00 C ATOM 479 NE2 HIS A 33 -5.781 6.651 -3.843 1.00 0.00 N ATOM 0 H HIS A 33 -3.497 1.295 -5.644 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.194 2.698 -3.331 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.622 3.685 -5.568 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.171 3.139 -6.179 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.719 5.911 -3.863 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.878 6.619 -4.242 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.684 7.540 -3.353 1.00 0.00 H new ATOM 487 N GLN A 34 -6.602 0.970 -4.723 1.00 0.00 N ATOM 488 CA GLN A 34 -7.980 0.521 -4.575 1.00 0.00 C ATOM 489 C GLN A 34 -8.220 0.024 -3.159 1.00 0.00 C ATOM 490 O GLN A 34 -9.179 0.422 -2.501 1.00 0.00 O ATOM 491 CB GLN A 34 -8.295 -0.600 -5.567 1.00 0.00 C ATOM 492 CG GLN A 34 -9.783 -0.878 -5.716 1.00 0.00 C ATOM 493 CD GLN A 34 -10.524 0.271 -6.375 1.00 0.00 C ATOM 494 OE1 GLN A 34 -11.692 0.528 -6.075 1.00 0.00 O ATOM 495 NE2 GLN A 34 -9.856 0.968 -7.282 1.00 0.00 N ATOM 0 H GLN A 34 -6.076 0.484 -5.450 1.00 0.00 H new ATOM 0 HA GLN A 34 -8.635 1.368 -4.780 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.883 -0.338 -6.542 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.794 -1.512 -5.243 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -9.923 -1.783 -6.307 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.214 -1.069 -4.733 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.890 0.724 -7.503 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -10.307 1.748 -7.759 1.00 0.00 H new ATOM 502 N TRP A 35 -7.322 -0.833 -2.698 1.00 0.00 N ATOM 503 CA TRP A 35 -7.435 -1.436 -1.379 1.00 0.00 C ATOM 504 C TRP A 35 -7.099 -0.423 -0.289 1.00 0.00 C ATOM 505 O TRP A 35 -7.796 -0.328 0.720 1.00 0.00 O ATOM 506 CB TRP A 35 -6.504 -2.649 -1.280 1.00 0.00 C ATOM 507 CG TRP A 35 -6.690 -3.626 -2.402 1.00 0.00 C ATOM 508 CD1 TRP A 35 -7.872 -4.042 -2.941 1.00 0.00 C ATOM 509 CD2 TRP A 35 -5.660 -4.308 -3.121 1.00 0.00 C ATOM 510 NE1 TRP A 35 -7.640 -4.940 -3.951 1.00 0.00 N ATOM 511 CE2 TRP A 35 -6.290 -5.121 -4.082 1.00 0.00 C ATOM 512 CE3 TRP A 35 -4.265 -4.308 -3.047 1.00 0.00 C ATOM 513 CZ2 TRP A 35 -5.574 -5.926 -4.960 1.00 0.00 C ATOM 514 CZ3 TRP A 35 -3.554 -5.108 -3.919 1.00 0.00 C ATOM 515 CH2 TRP A 35 -4.208 -5.907 -4.867 1.00 0.00 C ATOM 0 H TRP A 35 -6.499 -1.129 -3.224 1.00 0.00 H new ATOM 0 HA TRP A 35 -8.465 -1.762 -1.234 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -5.469 -2.306 -1.273 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.678 -3.157 -0.331 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -8.849 -3.712 -2.619 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -8.357 -5.398 -4.513 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -3.752 -3.694 -2.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -6.077 -6.544 -5.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.475 -5.118 -3.870 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -3.623 -6.520 -5.537 1.00 0.00 H new ATOM 525 N ILE A 36 -6.042 0.349 -0.514 1.00 0.00 N ATOM 526 CA ILE A 36 -5.577 1.327 0.464 1.00 0.00 C ATOM 527 C ILE A 36 -6.612 2.453 0.643 1.00 0.00 C ATOM 528 O ILE A 36 -6.682 3.091 1.692 1.00 0.00 O ATOM 529 CB ILE A 36 -4.178 1.886 0.052 1.00 0.00 C ATOM 530 CG1 ILE A 36 -3.299 2.171 1.280 1.00 0.00 C ATOM 531 CG2 ILE A 36 -4.284 3.136 -0.816 1.00 0.00 C ATOM 532 CD1 ILE A 36 -3.742 3.351 2.117 1.00 0.00 C ATOM 0 H ILE A 36 -5.488 0.316 -1.370 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.465 0.833 1.429 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.704 1.106 -0.544 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.281 1.282 1.911 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.276 2.345 0.945 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.284 3.485 -1.075 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.834 2.901 -1.727 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.810 3.917 -0.267 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.062 3.475 2.960 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.731 4.254 1.507 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.752 3.175 2.488 1.00 0.00 H new ATOM 543 N CYS A 37 -7.445 2.655 -0.373 1.00 0.00 N ATOM 544 CA CYS A 37 -8.442 3.720 -0.351 1.00 0.00 C ATOM 545 C CYS A 37 -9.583 3.396 0.616 1.00 0.00 C ATOM 546 O CYS A 37 -10.199 4.302 1.179 1.00 0.00 O ATOM 547 CB CYS A 37 -9.001 3.955 -1.758 1.00 0.00 C ATOM 548 SG CYS A 37 -10.000 5.453 -1.926 1.00 0.00 S ATOM 0 H CYS A 37 -7.449 2.093 -1.224 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.950 4.628 -0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.170 4.007 -2.462 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.607 3.095 -2.043 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.421 5.558 -3.151 1.00 0.00 H new ATOM 553 N ASP A 38 -9.860 2.113 0.821 1.00 0.00 N ATOM 554 CA ASP A 38 -10.957 1.721 1.700 1.00 0.00 C ATOM 555 C ASP A 38 -10.447 1.026 2.955 1.00 0.00 C ATOM 556 O ASP A 38 -11.207 0.351 3.648 1.00 0.00 O ATOM 557 CB ASP A 38 -11.982 0.835 0.975 1.00 0.00 C ATOM 558 CG ASP A 38 -11.411 -0.481 0.481 1.00 0.00 C ATOM 559 OD1 ASP A 38 -11.302 -1.437 1.278 1.00 0.00 O ATOM 560 OD2 ASP A 38 -11.110 -0.577 -0.724 1.00 0.00 O ATOM 0 H ASP A 38 -9.350 1.337 0.399 1.00 0.00 H new ATOM 0 HA ASP A 38 -11.461 2.640 2.000 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -12.813 0.630 1.650 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.389 1.385 0.127 1.00 0.00 H new ATOM 564 N LEU A 39 -9.165 1.201 3.255 1.00 0.00 N ATOM 565 CA LEU A 39 -8.615 0.693 4.505 1.00 0.00 C ATOM 566 C LEU A 39 -9.287 1.391 5.677 1.00 0.00 C ATOM 567 O LEU A 39 -9.176 2.605 5.835 1.00 0.00 O ATOM 568 CB LEU A 39 -7.098 0.900 4.579 1.00 0.00 C ATOM 569 CG LEU A 39 -6.267 0.023 3.646 1.00 0.00 C ATOM 570 CD1 LEU A 39 -4.784 0.214 3.924 1.00 0.00 C ATOM 571 CD2 LEU A 39 -6.653 -1.436 3.812 1.00 0.00 C ATOM 0 H LEU A 39 -8.494 1.685 2.658 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.809 -0.379 4.549 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.880 1.945 4.356 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.774 0.718 5.604 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.468 0.320 2.617 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.203 -0.417 3.251 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.515 1.258 3.764 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.569 -0.062 4.956 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.053 -2.050 3.141 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.475 -1.744 4.842 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.709 -1.563 3.572 1.00 0.00 H new ATOM 582 N GLU A 40 -9.992 0.608 6.482 1.00 0.00 N ATOM 583 CA GLU A 40 -10.752 1.125 7.612 1.00 0.00 C ATOM 584 C GLU A 40 -9.855 1.872 8.598 1.00 0.00 C ATOM 585 O GLU A 40 -10.273 2.858 9.206 1.00 0.00 O ATOM 586 CB GLU A 40 -11.470 -0.033 8.307 1.00 0.00 C ATOM 587 CG GLU A 40 -12.148 0.340 9.614 1.00 0.00 C ATOM 588 CD GLU A 40 -12.759 -0.857 10.304 1.00 0.00 C ATOM 589 OE1 GLU A 40 -12.017 -1.813 10.613 1.00 0.00 O ATOM 590 OE2 GLU A 40 -13.987 -0.857 10.530 1.00 0.00 O ATOM 0 H GLU A 40 -10.053 -0.404 6.370 1.00 0.00 H new ATOM 0 HA GLU A 40 -11.486 1.840 7.240 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.219 -0.440 7.627 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -10.749 -0.827 8.500 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.421 0.807 10.278 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -12.924 1.080 9.420 1.00 0.00 H new ATOM 595 N ASP A 41 -8.619 1.409 8.744 1.00 0.00 N ATOM 596 CA ASP A 41 -7.681 2.032 9.673 1.00 0.00 C ATOM 597 C ASP A 41 -7.022 3.258 9.044 1.00 0.00 C ATOM 598 O ASP A 41 -6.462 4.102 9.739 1.00 0.00 O ATOM 599 CB ASP A 41 -6.618 1.022 10.116 1.00 0.00 C ATOM 600 CG ASP A 41 -5.707 1.570 11.198 1.00 0.00 C ATOM 601 OD1 ASP A 41 -6.195 1.825 12.322 1.00 0.00 O ATOM 602 OD2 ASP A 41 -4.495 1.721 10.939 1.00 0.00 O ATOM 0 H ASP A 41 -8.244 0.609 8.235 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.239 2.360 10.550 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.109 0.120 10.482 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.018 0.730 9.254 1.00 0.00 H new ATOM 606 N PHE A 42 -7.096 3.361 7.724 1.00 0.00 N ATOM 607 CA PHE A 42 -6.551 4.517 7.020 1.00 0.00 C ATOM 608 C PHE A 42 -7.495 5.710 7.152 1.00 0.00 C ATOM 609 O PHE A 42 -8.699 5.588 6.914 1.00 0.00 O ATOM 610 CB PHE A 42 -6.323 4.187 5.541 1.00 0.00 C ATOM 611 CG PHE A 42 -5.886 5.367 4.715 1.00 0.00 C ATOM 612 CD1 PHE A 42 -4.573 5.809 4.754 1.00 0.00 C ATOM 613 CD2 PHE A 42 -6.789 6.034 3.899 1.00 0.00 C ATOM 614 CE1 PHE A 42 -4.170 6.894 3.999 1.00 0.00 C ATOM 615 CE2 PHE A 42 -6.389 7.119 3.141 1.00 0.00 C ATOM 616 CZ PHE A 42 -5.079 7.548 3.192 1.00 0.00 C ATOM 0 H PHE A 42 -7.526 2.661 7.119 1.00 0.00 H new ATOM 0 HA PHE A 42 -5.592 4.774 7.471 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -5.569 3.403 5.465 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -7.245 3.784 5.122 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.857 5.300 5.382 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -7.816 5.702 3.856 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.144 7.230 4.040 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -7.101 7.630 2.510 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.765 8.395 2.601 1.00 0.00 H new ATOM 625 N ASP A 43 -6.946 6.861 7.526 1.00 0.00 N ATOM 626 CA ASP A 43 -7.746 8.069 7.677 1.00 0.00 C ATOM 627 C ASP A 43 -6.900 9.313 7.443 1.00 0.00 C ATOM 628 O ASP A 43 -6.279 9.840 8.368 1.00 0.00 O ATOM 629 CB ASP A 43 -8.382 8.129 9.072 1.00 0.00 C ATOM 630 CG ASP A 43 -9.284 9.338 9.250 1.00 0.00 C ATOM 631 OD1 ASP A 43 -10.403 9.339 8.690 1.00 0.00 O ATOM 632 OD2 ASP A 43 -8.880 10.295 9.946 1.00 0.00 O ATOM 0 H ASP A 43 -5.954 6.982 7.729 1.00 0.00 H new ATOM 0 HA ASP A 43 -8.538 8.038 6.929 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -8.960 7.221 9.243 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.595 8.153 9.826 1.00 0.00 H new ATOM 636 N ASP A 44 -6.855 9.771 6.199 1.00 0.00 N ATOM 637 CA ASP A 44 -6.197 11.032 5.883 1.00 0.00 C ATOM 638 C ASP A 44 -6.819 11.664 4.640 1.00 0.00 C ATOM 639 O ASP A 44 -7.828 12.357 4.744 1.00 0.00 O ATOM 640 CB ASP A 44 -4.681 10.853 5.727 1.00 0.00 C ATOM 641 CG ASP A 44 -3.961 12.178 5.563 1.00 0.00 C ATOM 642 OD1 ASP A 44 -3.897 12.946 6.546 1.00 0.00 O ATOM 643 OD2 ASP A 44 -3.438 12.446 4.464 1.00 0.00 O ATOM 0 H ASP A 44 -7.264 9.292 5.397 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.352 11.713 6.720 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.287 10.333 6.600 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.479 10.222 4.862 1.00 0.00 H new ATOM 647 N ASP A 45 -6.242 11.421 3.471 1.00 0.00 N ATOM 648 CA ASP A 45 -6.822 11.911 2.224 1.00 0.00 C ATOM 649 C ASP A 45 -6.562 10.926 1.093 1.00 0.00 C ATOM 650 O ASP A 45 -5.442 10.817 0.604 1.00 0.00 O ATOM 651 CB ASP A 45 -6.264 13.287 1.854 1.00 0.00 C ATOM 652 CG ASP A 45 -6.949 13.859 0.630 1.00 0.00 C ATOM 653 OD1 ASP A 45 -7.990 14.532 0.784 1.00 0.00 O ATOM 654 OD2 ASP A 45 -6.461 13.627 -0.491 1.00 0.00 O ATOM 0 H ASP A 45 -5.378 10.891 3.358 1.00 0.00 H new ATOM 0 HA ASP A 45 -7.897 12.007 2.375 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -6.391 13.969 2.694 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.193 13.207 1.668 1.00 0.00 H new ATOM 658 N PRO A 46 -7.599 10.197 0.667 1.00 0.00 N ATOM 659 CA PRO A 46 -7.469 9.136 -0.343 1.00 0.00 C ATOM 660 C PRO A 46 -6.944 9.623 -1.696 1.00 0.00 C ATOM 661 O PRO A 46 -6.315 8.859 -2.428 1.00 0.00 O ATOM 662 CB PRO A 46 -8.898 8.603 -0.494 1.00 0.00 C ATOM 663 CG PRO A 46 -9.776 9.676 0.049 1.00 0.00 C ATOM 664 CD PRO A 46 -8.985 10.342 1.135 1.00 0.00 C ATOM 0 HA PRO A 46 -6.739 8.391 -0.025 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.132 8.394 -1.538 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.030 7.671 0.055 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -10.049 10.389 -0.729 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -10.705 9.260 0.440 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.264 11.389 1.254 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -9.138 9.860 2.100 1.00 0.00 H new ATOM 669 N GLN A 47 -7.179 10.884 -2.031 1.00 0.00 N ATOM 670 CA GLN A 47 -6.856 11.368 -3.362 1.00 0.00 C ATOM 671 C GLN A 47 -5.499 12.076 -3.411 1.00 0.00 C ATOM 672 O GLN A 47 -5.072 12.525 -4.474 1.00 0.00 O ATOM 673 CB GLN A 47 -7.966 12.285 -3.884 1.00 0.00 C ATOM 674 CG GLN A 47 -8.152 13.554 -3.086 1.00 0.00 C ATOM 675 CD GLN A 47 -9.276 14.419 -3.616 1.00 0.00 C ATOM 676 OE1 GLN A 47 -9.217 15.643 -3.545 1.00 0.00 O ATOM 677 NE2 GLN A 47 -10.314 13.787 -4.138 1.00 0.00 N ATOM 0 H GLN A 47 -7.587 11.581 -1.408 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.783 10.497 -4.013 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.746 12.549 -4.918 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.905 11.732 -3.889 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.356 13.298 -2.046 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -7.223 14.125 -3.098 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.323 12.768 -4.178 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -11.105 14.319 -4.501 1.00 0.00 H new ATOM 684 N ALA A 48 -4.808 12.169 -2.277 1.00 0.00 N ATOM 685 CA ALA A 48 -3.461 12.744 -2.257 1.00 0.00 C ATOM 686 C ALA A 48 -2.416 11.678 -2.503 1.00 0.00 C ATOM 687 O ALA A 48 -1.276 11.785 -2.042 1.00 0.00 O ATOM 688 CB ALA A 48 -3.158 13.426 -0.942 1.00 0.00 C ATOM 0 H ALA A 48 -5.152 11.858 -1.368 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.428 13.487 -3.054 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.149 13.838 -0.970 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.874 14.230 -0.776 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.231 12.701 -0.131 1.00 0.00 H new ATOM 694 N SER A 49 -2.800 10.650 -3.224 1.00 0.00 N ATOM 695 CA SER A 49 -1.897 9.570 -3.529 1.00 0.00 C ATOM 696 C SER A 49 -0.929 9.976 -4.633 1.00 0.00 C ATOM 697 O SER A 49 -1.008 9.480 -5.757 1.00 0.00 O ATOM 698 CB SER A 49 -2.698 8.341 -3.937 1.00 0.00 C ATOM 699 OG SER A 49 -3.711 8.684 -4.872 1.00 0.00 O ATOM 0 H SER A 49 -3.737 10.541 -3.611 1.00 0.00 H new ATOM 0 HA SER A 49 -1.309 9.332 -2.642 1.00 0.00 H new ATOM 0 HB2 SER A 49 -2.032 7.596 -4.373 1.00 0.00 H new ATOM 0 HB3 SER A 49 -3.150 7.887 -3.055 1.00 0.00 H new ATOM 0 HG SER A 49 -4.551 8.246 -4.620 1.00 0.00 H new ATOM 704 N ASN A 50 -0.052 10.919 -4.308 1.00 0.00 N ATOM 705 CA ASN A 50 1.028 11.318 -5.213 1.00 0.00 C ATOM 706 C ASN A 50 1.848 10.101 -5.642 1.00 0.00 C ATOM 707 O ASN A 50 1.861 9.085 -4.939 1.00 0.00 O ATOM 708 CB ASN A 50 1.948 12.337 -4.538 1.00 0.00 C ATOM 709 CG ASN A 50 1.202 13.561 -4.051 1.00 0.00 C ATOM 710 OD1 ASN A 50 0.186 13.952 -4.621 1.00 0.00 O ATOM 711 ND2 ASN A 50 1.708 14.184 -2.999 1.00 0.00 N ATOM 0 H ASN A 50 -0.065 11.425 -3.422 1.00 0.00 H new ATOM 0 HA ASN A 50 0.575 11.773 -6.094 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.452 11.864 -3.695 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.722 12.644 -5.241 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.252 15.020 -2.634 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.554 13.828 -2.553 1.00 0.00 H new ATOM 717 N GLU A 51 2.535 10.199 -6.778 1.00 0.00 N ATOM 718 CA GLU A 51 3.286 9.064 -7.319 1.00 0.00 C ATOM 719 C GLU A 51 4.235 8.474 -6.282 1.00 0.00 C ATOM 720 O GLU A 51 4.155 7.288 -5.962 1.00 0.00 O ATOM 721 CB GLU A 51 4.094 9.464 -8.553 1.00 0.00 C ATOM 722 CG GLU A 51 3.257 9.861 -9.753 1.00 0.00 C ATOM 723 CD GLU A 51 4.111 10.035 -10.990 1.00 0.00 C ATOM 724 OE1 GLU A 51 4.444 9.019 -11.631 1.00 0.00 O ATOM 725 OE2 GLU A 51 4.489 11.183 -11.307 1.00 0.00 O ATOM 0 H GLU A 51 2.588 11.048 -7.341 1.00 0.00 H new ATOM 0 HA GLU A 51 2.548 8.313 -7.599 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.746 10.297 -8.290 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.738 8.631 -8.835 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.499 9.100 -9.937 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.730 10.791 -9.539 1.00 0.00 H new ATOM 730 N LYS A 52 5.121 9.308 -5.751 1.00 0.00 N ATOM 731 CA LYS A 52 6.137 8.839 -4.814 1.00 0.00 C ATOM 732 C LYS A 52 5.512 8.401 -3.495 1.00 0.00 C ATOM 733 O LYS A 52 6.105 7.627 -2.743 1.00 0.00 O ATOM 734 CB LYS A 52 7.202 9.912 -4.584 1.00 0.00 C ATOM 735 CG LYS A 52 7.916 10.324 -5.863 1.00 0.00 C ATOM 736 CD LYS A 52 8.301 9.105 -6.688 1.00 0.00 C ATOM 737 CE LYS A 52 9.026 9.484 -7.967 1.00 0.00 C ATOM 738 NZ LYS A 52 9.190 8.312 -8.867 1.00 0.00 N ATOM 0 H LYS A 52 5.158 10.307 -5.951 1.00 0.00 H new ATOM 0 HA LYS A 52 6.622 7.969 -5.256 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.735 10.789 -4.136 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.935 9.541 -3.868 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.270 10.976 -6.451 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.809 10.898 -5.617 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.937 8.451 -6.092 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.404 8.538 -6.935 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.470 10.266 -8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.005 9.897 -7.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.113 8.367 -9.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.140 7.436 -8.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.432 8.313 -9.579 1.00 0.00 H new ATOM 748 N ILE A 53 4.308 8.887 -3.225 1.00 0.00 N ATOM 749 CA ILE A 53 3.538 8.417 -2.083 1.00 0.00 C ATOM 750 C ILE A 53 3.229 6.931 -2.249 1.00 0.00 C ATOM 751 O ILE A 53 3.567 6.114 -1.392 1.00 0.00 O ATOM 752 CB ILE A 53 2.219 9.213 -1.925 1.00 0.00 C ATOM 753 CG1 ILE A 53 2.505 10.625 -1.400 1.00 0.00 C ATOM 754 CG2 ILE A 53 1.248 8.488 -1.001 1.00 0.00 C ATOM 755 CD1 ILE A 53 3.033 10.645 0.018 1.00 0.00 C ATOM 0 H ILE A 53 3.844 9.606 -3.781 1.00 0.00 H new ATOM 0 HA ILE A 53 4.134 8.572 -1.184 1.00 0.00 H new ATOM 0 HB ILE A 53 1.754 9.293 -2.907 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.229 11.108 -2.056 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.589 11.214 -1.447 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.331 9.070 -0.908 1.00 0.00 H new ATOM 0 HG22 ILE A 53 1.015 7.507 -1.415 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.702 8.368 -0.018 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.213 11.675 0.325 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.301 10.191 0.685 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.966 10.083 0.067 1.00 0.00 H new ATOM 766 N LEU A 54 2.619 6.589 -3.380 1.00 0.00 N ATOM 767 CA LEU A 54 2.259 5.207 -3.674 1.00 0.00 C ATOM 768 C LEU A 54 3.509 4.368 -3.929 1.00 0.00 C ATOM 769 O LEU A 54 3.558 3.188 -3.582 1.00 0.00 O ATOM 770 CB LEU A 54 1.328 5.149 -4.889 1.00 0.00 C ATOM 771 CG LEU A 54 0.004 5.900 -4.733 1.00 0.00 C ATOM 772 CD1 LEU A 54 -0.812 5.809 -6.012 1.00 0.00 C ATOM 773 CD2 LEU A 54 -0.786 5.346 -3.556 1.00 0.00 C ATOM 0 H LEU A 54 2.363 7.254 -4.110 1.00 0.00 H new ATOM 0 HA LEU A 54 1.737 4.796 -2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 54 1.857 5.554 -5.752 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.110 4.104 -5.110 1.00 0.00 H new ATOM 0 HG LEU A 54 0.223 6.950 -4.538 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -1.751 6.348 -5.884 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.249 6.250 -6.835 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.022 4.763 -6.236 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.725 5.891 -3.459 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -0.996 4.290 -3.723 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.204 5.460 -2.641 1.00 0.00 H new ATOM 784 N GLU A 55 4.514 4.993 -4.535 1.00 0.00 N ATOM 785 CA GLU A 55 5.777 4.331 -4.829 1.00 0.00 C ATOM 786 C GLU A 55 6.424 3.812 -3.551 1.00 0.00 C ATOM 787 O GLU A 55 6.788 2.641 -3.467 1.00 0.00 O ATOM 788 CB GLU A 55 6.726 5.294 -5.549 1.00 0.00 C ATOM 789 CG GLU A 55 8.045 4.662 -5.962 1.00 0.00 C ATOM 790 CD GLU A 55 8.978 5.648 -6.633 1.00 0.00 C ATOM 791 OE1 GLU A 55 8.888 5.816 -7.867 1.00 0.00 O ATOM 792 OE2 GLU A 55 9.802 6.266 -5.932 1.00 0.00 O ATOM 0 H GLU A 55 4.475 5.967 -4.834 1.00 0.00 H new ATOM 0 HA GLU A 55 5.575 3.482 -5.482 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.228 5.685 -6.436 1.00 0.00 H new ATOM 0 HB3 GLU A 55 6.929 6.144 -4.897 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.535 4.245 -5.082 1.00 0.00 H new ATOM 0 HG3 GLU A 55 7.849 3.832 -6.641 1.00 0.00 H new ATOM 797 N ALA A 56 6.536 4.679 -2.549 1.00 0.00 N ATOM 798 CA ALA A 56 7.152 4.310 -1.276 1.00 0.00 C ATOM 799 C ALA A 56 6.408 3.146 -0.620 1.00 0.00 C ATOM 800 O ALA A 56 7.018 2.279 0.011 1.00 0.00 O ATOM 801 CB ALA A 56 7.190 5.512 -0.341 1.00 0.00 C ATOM 0 H ALA A 56 6.208 5.644 -2.593 1.00 0.00 H new ATOM 0 HA ALA A 56 8.173 3.986 -1.475 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.651 5.224 0.604 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.772 6.312 -0.800 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.174 5.862 -0.157 1.00 0.00 H new ATOM 807 N ILE A 57 5.089 3.131 -0.789 1.00 0.00 N ATOM 808 CA ILE A 57 4.244 2.082 -0.231 1.00 0.00 C ATOM 809 C ILE A 57 4.432 0.773 -1.001 1.00 0.00 C ATOM 810 O ILE A 57 4.409 -0.315 -0.428 1.00 0.00 O ATOM 811 CB ILE A 57 2.756 2.505 -0.261 1.00 0.00 C ATOM 812 CG1 ILE A 57 2.564 3.800 0.531 1.00 0.00 C ATOM 813 CG2 ILE A 57 1.864 1.405 0.295 1.00 0.00 C ATOM 814 CD1 ILE A 57 1.158 4.357 0.466 1.00 0.00 C ATOM 0 H ILE A 57 4.579 3.842 -1.314 1.00 0.00 H new ATOM 0 HA ILE A 57 4.541 1.925 0.806 1.00 0.00 H new ATOM 0 HB ILE A 57 2.469 2.677 -1.298 1.00 0.00 H new ATOM 0 HG12 ILE A 57 2.824 3.618 1.574 1.00 0.00 H new ATOM 0 HG13 ILE A 57 3.259 4.551 0.155 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.824 1.729 0.262 1.00 0.00 H new ATOM 0 HG22 ILE A 57 1.982 0.503 -0.305 1.00 0.00 H new ATOM 0 HG23 ILE A 57 2.146 1.194 1.327 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.103 5.274 1.052 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.900 4.572 -0.571 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.458 3.626 0.870 1.00 0.00 H new ATOM 825 N LEU A 58 4.637 0.890 -2.302 1.00 0.00 N ATOM 826 CA LEU A 58 4.848 -0.274 -3.148 1.00 0.00 C ATOM 827 C LEU A 58 6.249 -0.843 -2.907 1.00 0.00 C ATOM 828 O LEU A 58 6.441 -2.057 -2.851 1.00 0.00 O ATOM 829 CB LEU A 58 4.657 0.124 -4.620 1.00 0.00 C ATOM 830 CG LEU A 58 4.167 -0.981 -5.569 1.00 0.00 C ATOM 831 CD1 LEU A 58 5.237 -2.033 -5.797 1.00 0.00 C ATOM 832 CD2 LEU A 58 2.901 -1.625 -5.025 1.00 0.00 C ATOM 0 H LEU A 58 4.662 1.781 -2.797 1.00 0.00 H new ATOM 0 HA LEU A 58 4.121 -1.048 -2.902 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.946 0.949 -4.661 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.607 0.502 -4.998 1.00 0.00 H new ATOM 0 HG LEU A 58 3.944 -0.518 -6.530 1.00 0.00 H new ATOM 0 HD11 LEU A 58 4.856 -2.799 -6.473 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.118 -1.566 -6.237 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.506 -2.491 -4.845 1.00 0.00 H new ATOM 0 HD21 LEU A 58 2.567 -2.405 -5.709 1.00 0.00 H new ATOM 0 HD22 LEU A 58 3.106 -2.062 -4.048 1.00 0.00 H new ATOM 0 HD23 LEU A 58 2.121 -0.870 -4.928 1.00 0.00 H new ATOM 843 N LEU A 59 7.217 0.053 -2.736 1.00 0.00 N ATOM 844 CA LEU A 59 8.607 -0.334 -2.504 1.00 0.00 C ATOM 845 C LEU A 59 8.759 -1.151 -1.222 1.00 0.00 C ATOM 846 O LEU A 59 9.442 -2.175 -1.209 1.00 0.00 O ATOM 847 CB LEU A 59 9.506 0.906 -2.438 1.00 0.00 C ATOM 848 CG LEU A 59 9.643 1.682 -3.749 1.00 0.00 C ATOM 849 CD1 LEU A 59 10.504 2.916 -3.547 1.00 0.00 C ATOM 850 CD2 LEU A 59 10.231 0.797 -4.837 1.00 0.00 C ATOM 0 H LEU A 59 7.063 1.061 -2.754 1.00 0.00 H new ATOM 0 HA LEU A 59 8.914 -0.959 -3.343 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.114 1.579 -1.675 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.499 0.598 -2.111 1.00 0.00 H new ATOM 0 HG LEU A 59 8.649 2.000 -4.065 1.00 0.00 H new ATOM 0 HD11 LEU A 59 10.591 3.457 -4.489 1.00 0.00 H new ATOM 0 HD12 LEU A 59 10.044 3.562 -2.799 1.00 0.00 H new ATOM 0 HD13 LEU A 59 11.495 2.616 -3.207 1.00 0.00 H new ATOM 0 HD21 LEU A 59 10.320 1.368 -5.761 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.217 0.448 -4.529 1.00 0.00 H new ATOM 0 HD23 LEU A 59 9.578 -0.060 -5.001 1.00 0.00 H new ATOM 861 N VAL A 60 8.119 -0.700 -0.145 1.00 0.00 N ATOM 862 CA VAL A 60 8.199 -1.407 1.127 1.00 0.00 C ATOM 863 C VAL A 60 7.498 -2.767 1.033 1.00 0.00 C ATOM 864 O VAL A 60 7.921 -3.742 1.660 1.00 0.00 O ATOM 865 CB VAL A 60 7.616 -0.566 2.296 1.00 0.00 C ATOM 866 CG1 VAL A 60 6.166 -0.191 2.050 1.00 0.00 C ATOM 867 CG2 VAL A 60 7.761 -1.300 3.622 1.00 0.00 C ATOM 0 H VAL A 60 7.545 0.143 -0.129 1.00 0.00 H new ATOM 0 HA VAL A 60 9.254 -1.573 1.343 1.00 0.00 H new ATOM 0 HB VAL A 60 8.193 0.357 2.348 1.00 0.00 H new ATOM 0 HG11 VAL A 60 5.795 0.396 2.890 1.00 0.00 H new ATOM 0 HG12 VAL A 60 6.092 0.397 1.135 1.00 0.00 H new ATOM 0 HG13 VAL A 60 5.568 -1.097 1.948 1.00 0.00 H new ATOM 0 HG21 VAL A 60 7.345 -0.689 4.423 1.00 0.00 H new ATOM 0 HG22 VAL A 60 7.226 -2.248 3.573 1.00 0.00 H new ATOM 0 HG23 VAL A 60 8.816 -1.489 3.820 1.00 0.00 H new ATOM 877 N TRP A 61 6.450 -2.832 0.216 1.00 0.00 N ATOM 878 CA TRP A 61 5.751 -4.084 -0.038 1.00 0.00 C ATOM 879 C TRP A 61 6.698 -5.061 -0.733 1.00 0.00 C ATOM 880 O TRP A 61 6.814 -6.218 -0.335 1.00 0.00 O ATOM 881 CB TRP A 61 4.505 -3.829 -0.898 1.00 0.00 C ATOM 882 CG TRP A 61 3.541 -4.982 -0.964 1.00 0.00 C ATOM 883 CD1 TRP A 61 3.703 -6.236 -0.443 1.00 0.00 C ATOM 884 CD2 TRP A 61 2.250 -4.975 -1.587 1.00 0.00 C ATOM 885 NE1 TRP A 61 2.597 -7.006 -0.715 1.00 0.00 N ATOM 886 CE2 TRP A 61 1.691 -6.254 -1.410 1.00 0.00 C ATOM 887 CE3 TRP A 61 1.515 -4.009 -2.276 1.00 0.00 C ATOM 888 CZ2 TRP A 61 0.432 -6.589 -1.896 1.00 0.00 C ATOM 889 CZ3 TRP A 61 0.265 -4.344 -2.761 1.00 0.00 C ATOM 890 CH2 TRP A 61 -0.266 -5.624 -2.566 1.00 0.00 C ATOM 0 H TRP A 61 6.067 -2.028 -0.282 1.00 0.00 H new ATOM 0 HA TRP A 61 5.427 -4.519 0.908 1.00 0.00 H new ATOM 0 HB2 TRP A 61 3.981 -2.957 -0.506 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.823 -3.581 -1.910 1.00 0.00 H new ATOM 0 HD1 TRP A 61 4.572 -6.572 0.102 1.00 0.00 H new ATOM 0 HE1 TRP A 61 2.472 -7.981 -0.442 1.00 0.00 H new ATOM 0 HE3 TRP A 61 1.916 -3.018 -2.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 0.020 -7.577 -1.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -0.311 -3.606 -3.299 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -1.248 -5.854 -2.953 1.00 0.00 H new ATOM 900 N LEU A 62 7.389 -4.572 -1.762 1.00 0.00 N ATOM 901 CA LEU A 62 8.370 -5.371 -2.494 1.00 0.00 C ATOM 902 C LEU A 62 9.462 -5.883 -1.560 1.00 0.00 C ATOM 903 O LEU A 62 9.853 -7.050 -1.628 1.00 0.00 O ATOM 904 CB LEU A 62 9.009 -4.539 -3.610 1.00 0.00 C ATOM 905 CG LEU A 62 8.067 -4.103 -4.733 1.00 0.00 C ATOM 906 CD1 LEU A 62 8.791 -3.178 -5.697 1.00 0.00 C ATOM 907 CD2 LEU A 62 7.525 -5.316 -5.471 1.00 0.00 C ATOM 0 H LEU A 62 7.286 -3.619 -2.109 1.00 0.00 H new ATOM 0 HA LEU A 62 7.848 -6.223 -2.929 1.00 0.00 H new ATOM 0 HB2 LEU A 62 9.452 -3.648 -3.166 1.00 0.00 H new ATOM 0 HB3 LEU A 62 9.824 -5.116 -4.047 1.00 0.00 H new ATOM 0 HG LEU A 62 7.229 -3.562 -4.294 1.00 0.00 H new ATOM 0 HD11 LEU A 62 8.109 -2.875 -6.492 1.00 0.00 H new ATOM 0 HD12 LEU A 62 9.140 -2.295 -5.161 1.00 0.00 H new ATOM 0 HD13 LEU A 62 9.644 -3.700 -6.130 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.856 -4.989 -6.267 1.00 0.00 H new ATOM 0 HD22 LEU A 62 8.353 -5.880 -5.901 1.00 0.00 H new ATOM 0 HD23 LEU A 62 6.977 -5.951 -4.775 1.00 0.00 H new ATOM 918 N ASP A 63 9.928 -5.006 -0.677 1.00 0.00 N ATOM 919 CA ASP A 63 11.041 -5.314 0.220 1.00 0.00 C ATOM 920 C ASP A 63 10.672 -6.408 1.223 1.00 0.00 C ATOM 921 O ASP A 63 11.513 -7.225 1.602 1.00 0.00 O ATOM 922 CB ASP A 63 11.482 -4.040 0.948 1.00 0.00 C ATOM 923 CG ASP A 63 12.650 -4.257 1.894 1.00 0.00 C ATOM 924 OD1 ASP A 63 13.635 -4.919 1.498 1.00 0.00 O ATOM 925 OD2 ASP A 63 12.599 -3.733 3.028 1.00 0.00 O ATOM 0 H ASP A 63 9.549 -4.066 -0.562 1.00 0.00 H new ATOM 0 HA ASP A 63 11.869 -5.693 -0.380 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.757 -3.286 0.210 1.00 0.00 H new ATOM 0 HB3 ASP A 63 10.638 -3.642 1.511 1.00 0.00 H new ATOM 929 N GLU A 64 9.417 -6.431 1.647 1.00 0.00 N ATOM 930 CA GLU A 64 8.956 -7.439 2.593 1.00 0.00 C ATOM 931 C GLU A 64 8.512 -8.718 1.890 1.00 0.00 C ATOM 932 O GLU A 64 8.481 -9.789 2.498 1.00 0.00 O ATOM 933 CB GLU A 64 7.807 -6.891 3.440 1.00 0.00 C ATOM 934 CG GLU A 64 8.256 -5.911 4.509 1.00 0.00 C ATOM 935 CD GLU A 64 9.264 -6.528 5.455 1.00 0.00 C ATOM 936 OE1 GLU A 64 8.918 -7.518 6.134 1.00 0.00 O ATOM 937 OE2 GLU A 64 10.416 -6.047 5.504 1.00 0.00 O ATOM 0 H GLU A 64 8.701 -5.766 1.353 1.00 0.00 H new ATOM 0 HA GLU A 64 9.799 -7.685 3.239 1.00 0.00 H new ATOM 0 HB2 GLU A 64 7.087 -6.399 2.786 1.00 0.00 H new ATOM 0 HB3 GLU A 64 7.288 -7.723 3.916 1.00 0.00 H new ATOM 0 HG2 GLU A 64 8.694 -5.033 4.035 1.00 0.00 H new ATOM 0 HG3 GLU A 64 7.389 -5.569 5.075 1.00 0.00 H new ATOM 942 N ALA A 65 8.170 -8.605 0.613 1.00 0.00 N ATOM 943 CA ALA A 65 7.621 -9.732 -0.129 1.00 0.00 C ATOM 944 C ALA A 65 8.706 -10.577 -0.781 1.00 0.00 C ATOM 945 O ALA A 65 8.809 -11.776 -0.514 1.00 0.00 O ATOM 946 CB ALA A 65 6.637 -9.245 -1.179 1.00 0.00 C ATOM 0 H ALA A 65 8.263 -7.746 0.071 1.00 0.00 H new ATOM 0 HA ALA A 65 7.101 -10.366 0.589 1.00 0.00 H new ATOM 0 HB1 ALA A 65 6.235 -10.099 -1.725 1.00 0.00 H new ATOM 0 HB2 ALA A 65 5.822 -8.709 -0.693 1.00 0.00 H new ATOM 0 HB3 ALA A 65 7.147 -8.577 -1.874 1.00 0.00 H new