USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 307 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -1.45 X(o=-1.5,f=-1.7) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 HIS : no HD1:sc= -2.29! C(o=-2.3!,f=-2.2!) USER MOD Single : A 26 ASN : amide:sc= -0.0563 X(o=-0.056,f=-0.032) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.515 -6.836 -0.888 1.00 54.12 N ATOM 2 CA ARG A 1 -3.207 -5.583 -0.610 1.00 73.11 C ATOM 3 C ARG A 1 -2.548 -4.422 -1.350 1.00 33.34 C ATOM 4 O ARG A 1 -1.375 -4.118 -1.130 1.00 74.23 O ATOM 5 CB ARG A 1 -3.217 -5.304 0.894 1.00 3.00 C ATOM 6 CG ARG A 1 -4.605 -5.047 1.457 1.00 21.21 C ATOM 7 CD ARG A 1 -5.042 -6.164 2.392 1.00 72.11 C ATOM 8 NE ARG A 1 -5.152 -7.445 1.700 1.00 74.42 N ATOM 9 CZ ARG A 1 -5.302 -8.608 2.325 1.00 51.10 C ATOM 10 NH1 ARG A 1 -5.360 -8.650 3.649 1.00 43.31 N ATOM 11 NH2 ARG A 1 -5.395 -9.732 1.626 1.00 52.45 N ATOM 0 H1 ARG A 1 -2.981 -7.611 -0.374 1.00 54.12 H new ATOM 0 H2 ARG A 1 -2.545 -7.030 -1.909 1.00 54.12 H new ATOM 0 H3 ARG A 1 -1.525 -6.762 -0.579 1.00 54.12 H new ATOM 0 HA ARG A 1 -4.234 -5.679 -0.961 1.00 73.11 H new ATOM 0 HB2 ARG A 1 -2.774 -6.153 1.415 1.00 3.00 H new ATOM 0 HB3 ARG A 1 -2.585 -4.440 1.099 1.00 3.00 H new ATOM 0 HG2 ARG A 1 -4.611 -4.098 1.994 1.00 21.21 H new ATOM 0 HG3 ARG A 1 -5.319 -4.955 0.639 1.00 21.21 H new ATOM 0 HD2 ARG A 1 -4.326 -6.254 3.209 1.00 72.11 H new ATOM 0 HD3 ARG A 1 -6.004 -5.909 2.837 1.00 72.11 H new ATOM 0 HE ARG A 1 -5.111 -7.447 0.681 1.00 74.42 H new ATOM 0 HH11 ARG A 1 -5.289 -7.788 4.190 1.00 43.31 H new ATOM 0 HH12 ARG A 1 -5.475 -9.544 4.126 1.00 43.31 H new ATOM 0 HH21 ARG A 1 -5.351 -9.704 0.607 1.00 52.45 H new ATOM 0 HH22 ARG A 1 -5.510 -10.624 2.107 1.00 52.45 H new ATOM 25 N CYS A 2 -3.310 -3.778 -2.227 1.00 13.32 N ATOM 26 CA CYS A 2 -2.802 -2.651 -3.000 1.00 23.21 C ATOM 27 C CYS A 2 -3.484 -1.352 -2.582 1.00 31.03 C ATOM 28 O CYS A 2 -4.247 -1.324 -1.617 1.00 15.32 O ATOM 29 CB CYS A 2 -3.015 -2.894 -4.495 1.00 74.03 C ATOM 30 SG CYS A 2 -2.449 -4.527 -5.072 1.00 1.51 S ATOM 0 H CYS A 2 -4.282 -4.017 -2.420 1.00 13.32 H new ATOM 0 HA CYS A 2 -1.734 -2.559 -2.802 1.00 23.21 H new ATOM 0 HB2 CYS A 2 -4.076 -2.788 -4.722 1.00 74.03 H new ATOM 0 HB3 CYS A 2 -2.491 -2.121 -5.056 1.00 74.03 H new ATOM 35 N GLN A 3 -3.203 -0.280 -3.315 1.00 51.21 N ATOM 36 CA GLN A 3 -3.789 1.022 -3.020 1.00 15.11 C ATOM 37 C GLN A 3 -4.797 1.421 -4.093 1.00 15.14 C ATOM 38 O GLN A 3 -5.131 0.626 -4.971 1.00 73.23 O ATOM 39 CB GLN A 3 -2.695 2.085 -2.911 1.00 40.21 C ATOM 40 CG GLN A 3 -1.954 2.331 -4.216 1.00 11.35 C ATOM 41 CD GLN A 3 -0.453 2.172 -4.073 1.00 73.54 C ATOM 42 OE1 GLN A 3 0.227 3.044 -3.533 1.00 21.12 O ATOM 43 NE2 GLN A 3 0.072 1.053 -4.559 1.00 72.32 N ATOM 0 H GLN A 3 -2.573 -0.287 -4.117 1.00 51.21 H new ATOM 0 HA GLN A 3 -4.311 0.949 -2.066 1.00 15.11 H new ATOM 0 HB2 GLN A 3 -3.141 3.021 -2.574 1.00 40.21 H new ATOM 0 HB3 GLN A 3 -1.979 1.781 -2.148 1.00 40.21 H new ATOM 0 HG2 GLN A 3 -2.319 1.637 -4.973 1.00 11.35 H new ATOM 0 HG3 GLN A 3 -2.177 3.337 -4.572 1.00 11.35 H new ATOM 0 HE21 GLN A 3 -0.530 0.357 -4.999 1.00 72.32 H new ATOM 0 HE22 GLN A 3 1.077 0.890 -4.492 1.00 72.32 H new ATOM 52 N TYR A 4 -5.279 2.657 -4.015 1.00 21.44 N ATOM 53 CA TYR A 4 -6.251 3.160 -4.977 1.00 52.24 C ATOM 54 C TYR A 4 -5.598 3.406 -6.334 1.00 23.01 C ATOM 55 O TYR A 4 -4.473 3.897 -6.414 1.00 4.01 O ATOM 56 CB TYR A 4 -6.887 4.453 -4.463 1.00 42.02 C ATOM 57 CG TYR A 4 -8.269 4.711 -5.020 1.00 3.51 C ATOM 58 CD1 TYR A 4 -9.380 4.056 -4.505 1.00 31.50 C ATOM 59 CD2 TYR A 4 -8.463 5.611 -6.061 1.00 61.52 C ATOM 60 CE1 TYR A 4 -10.645 4.288 -5.011 1.00 24.23 C ATOM 61 CE2 TYR A 4 -9.724 5.850 -6.572 1.00 43.21 C ATOM 62 CZ TYR A 4 -10.811 5.186 -6.044 1.00 13.31 C ATOM 63 OH TYR A 4 -12.069 5.421 -6.551 1.00 43.21 O ATOM 0 H TYR A 4 -5.012 3.328 -3.295 1.00 21.44 H new ATOM 0 HA TYR A 4 -7.027 2.405 -5.099 1.00 52.24 H new ATOM 0 HB2 TYR A 4 -6.945 4.412 -3.375 1.00 42.02 H new ATOM 0 HB3 TYR A 4 -6.240 5.292 -4.717 1.00 42.02 H new ATOM 0 HD1 TYR A 4 -9.253 3.353 -3.695 1.00 31.50 H new ATOM 0 HD2 TYR A 4 -7.614 6.132 -6.477 1.00 61.52 H new ATOM 0 HE1 TYR A 4 -11.498 3.769 -4.600 1.00 24.23 H new ATOM 0 HE2 TYR A 4 -9.858 6.553 -7.381 1.00 43.21 H new ATOM 0 HH TYR A 4 -12.013 6.081 -7.273 1.00 43.21 H new ATOM 73 N GLY A 5 -6.314 3.061 -7.400 1.00 23.42 N ATOM 74 CA GLY A 5 -5.789 3.251 -8.739 1.00 40.14 C ATOM 75 C GLY A 5 -4.708 2.247 -9.087 1.00 32.31 C ATOM 76 O GLY A 5 -3.923 2.465 -10.010 1.00 21.55 O ATOM 0 H GLY A 5 -7.248 2.653 -7.360 1.00 23.42 H new ATOM 0 HA2 GLY A 5 -6.603 3.168 -9.460 1.00 40.14 H new ATOM 0 HA3 GLY A 5 -5.386 4.260 -8.828 1.00 40.14 H new ATOM 80 N TRP A 6 -4.667 1.145 -8.346 1.00 43.23 N ATOM 81 CA TRP A 6 -3.672 0.104 -8.580 1.00 53.14 C ATOM 82 C TRP A 6 -4.180 -1.251 -8.101 1.00 22.23 C ATOM 83 O TRP A 6 -3.995 -1.617 -6.940 1.00 54.22 O ATOM 84 CB TRP A 6 -2.363 0.452 -7.871 1.00 44.41 C ATOM 85 CG TRP A 6 -1.593 1.545 -8.548 1.00 43.54 C ATOM 86 CD1 TRP A 6 -1.247 2.755 -8.017 1.00 12.11 C ATOM 87 CD2 TRP A 6 -1.075 1.529 -9.883 1.00 71.22 C ATOM 88 NE1 TRP A 6 -0.546 3.492 -8.941 1.00 21.50 N ATOM 89 CE2 TRP A 6 -0.426 2.761 -10.094 1.00 10.24 C ATOM 90 CE3 TRP A 6 -1.095 0.592 -10.920 1.00 44.31 C ATOM 91 CZ2 TRP A 6 0.195 3.079 -11.299 1.00 30.24 C ATOM 92 CZ3 TRP A 6 -0.478 0.909 -12.116 1.00 11.25 C ATOM 93 CH2 TRP A 6 0.160 2.143 -12.297 1.00 3.33 C ATOM 0 H TRP A 6 -5.310 0.949 -7.579 1.00 43.23 H new ATOM 0 HA TRP A 6 -3.490 0.044 -9.653 1.00 53.14 H new ATOM 0 HB2 TRP A 6 -2.582 0.753 -6.846 1.00 44.41 H new ATOM 0 HB3 TRP A 6 -1.740 -0.441 -7.815 1.00 44.41 H new ATOM 0 HD1 TRP A 6 -1.489 3.084 -7.017 1.00 12.11 H new ATOM 0 HE1 TRP A 6 -0.175 4.431 -8.793 1.00 21.50 H new ATOM 0 HE3 TRP A 6 -1.584 -0.362 -10.789 1.00 44.31 H new ATOM 0 HZ2 TRP A 6 0.687 4.030 -11.441 1.00 30.24 H new ATOM 0 HZ3 TRP A 6 -0.488 0.193 -12.925 1.00 11.25 H new ATOM 0 HH2 TRP A 6 0.634 2.360 -13.243 1.00 3.33 H new ATOM 104 N GLN A 7 -4.819 -1.991 -9.001 1.00 20.43 N ATOM 105 CA GLN A 7 -5.353 -3.307 -8.667 1.00 51.52 C ATOM 106 C GLN A 7 -4.475 -4.413 -9.243 1.00 10.32 C ATOM 107 O GLN A 7 -3.377 -4.155 -9.734 1.00 70.02 O ATOM 108 CB GLN A 7 -6.783 -3.448 -9.193 1.00 65.11 C ATOM 109 CG GLN A 7 -6.867 -3.543 -10.708 1.00 1.21 C ATOM 110 CD GLN A 7 -8.295 -3.625 -11.209 1.00 33.31 C ATOM 111 OE1 GLN A 7 -9.244 -3.579 -10.425 1.00 61.41 O ATOM 112 NE2 GLN A 7 -8.457 -3.748 -12.521 1.00 44.32 N ATOM 0 H GLN A 7 -4.980 -1.703 -9.966 1.00 20.43 H new ATOM 0 HA GLN A 7 -5.361 -3.404 -7.581 1.00 51.52 H new ATOM 0 HB2 GLN A 7 -7.236 -4.338 -8.756 1.00 65.11 H new ATOM 0 HB3 GLN A 7 -7.371 -2.593 -8.858 1.00 65.11 H new ATOM 0 HG2 GLN A 7 -6.380 -2.674 -11.150 1.00 1.21 H new ATOM 0 HG3 GLN A 7 -6.317 -4.422 -11.044 1.00 1.21 H new ATOM 0 HE21 GLN A 7 -7.643 -3.782 -13.134 1.00 44.32 H new ATOM 0 HE22 GLN A 7 -9.396 -3.808 -12.916 1.00 44.32 H new ATOM 121 N GLY A 8 -4.967 -5.646 -9.178 1.00 21.42 N ATOM 122 CA GLY A 8 -4.214 -6.773 -9.696 1.00 24.52 C ATOM 123 C GLY A 8 -3.643 -7.645 -8.594 1.00 41.34 C ATOM 124 O GLY A 8 -3.823 -7.359 -7.410 1.00 11.41 O ATOM 0 H GLY A 8 -5.874 -5.885 -8.776 1.00 21.42 H new ATOM 0 HA2 GLY A 8 -4.861 -7.376 -10.334 1.00 24.52 H new ATOM 0 HA3 GLY A 8 -3.401 -6.406 -10.322 1.00 24.52 H new ATOM 128 N LEU A 9 -2.954 -8.712 -8.984 1.00 1.35 N ATOM 129 CA LEU A 9 -2.356 -9.629 -8.020 1.00 62.40 C ATOM 130 C LEU A 9 -1.137 -9.000 -7.352 1.00 54.13 C ATOM 131 O LEU A 9 -1.063 -8.915 -6.126 1.00 73.22 O ATOM 132 CB LEU A 9 -1.956 -10.935 -8.710 1.00 0.12 C ATOM 133 CG LEU A 9 -1.380 -12.024 -7.804 1.00 11.33 C ATOM 134 CD1 LEU A 9 -2.450 -12.557 -6.864 1.00 31.11 C ATOM 135 CD2 LEU A 9 -0.788 -13.152 -8.636 1.00 2.23 C ATOM 0 H LEU A 9 -2.796 -8.963 -9.960 1.00 1.35 H new ATOM 0 HA LEU A 9 -3.098 -9.843 -7.251 1.00 62.40 H new ATOM 0 HB2 LEU A 9 -2.833 -11.338 -9.217 1.00 0.12 H new ATOM 0 HB3 LEU A 9 -1.220 -10.705 -9.481 1.00 0.12 H new ATOM 0 HG LEU A 9 -0.583 -11.586 -7.203 1.00 11.33 H new ATOM 0 HD11 LEU A 9 -2.022 -13.331 -6.227 1.00 31.11 H new ATOM 0 HD12 LEU A 9 -2.827 -11.744 -6.244 1.00 31.11 H new ATOM 0 HD13 LEU A 9 -3.269 -12.979 -7.447 1.00 31.11 H new ATOM 0 HD21 LEU A 9 -0.383 -13.918 -7.975 1.00 2.23 H new ATOM 0 HD22 LEU A 9 -1.566 -13.588 -9.263 1.00 2.23 H new ATOM 0 HD23 LEU A 9 0.009 -12.759 -9.267 1.00 2.23 H new ATOM 147 N TYR A 10 -0.186 -8.558 -8.167 1.00 5.05 N ATOM 148 CA TYR A 10 1.030 -7.936 -7.655 1.00 11.12 C ATOM 149 C TYR A 10 0.958 -6.417 -7.778 1.00 13.05 C ATOM 150 O TYR A 10 1.982 -5.740 -7.868 1.00 44.01 O ATOM 151 CB TYR A 10 2.253 -8.462 -8.408 1.00 30.12 C ATOM 152 CG TYR A 10 2.754 -9.793 -7.894 1.00 73.25 C ATOM 153 CD1 TYR A 10 2.168 -10.984 -8.308 1.00 3.24 C ATOM 154 CD2 TYR A 10 3.811 -9.861 -6.996 1.00 0.42 C ATOM 155 CE1 TYR A 10 2.622 -12.202 -7.841 1.00 32.41 C ATOM 156 CE2 TYR A 10 4.272 -11.075 -6.525 1.00 1.41 C ATOM 157 CZ TYR A 10 3.674 -12.243 -6.950 1.00 42.42 C ATOM 158 OH TYR A 10 4.130 -13.454 -6.482 1.00 54.03 O ATOM 0 H TYR A 10 -0.233 -8.619 -9.184 1.00 5.05 H new ATOM 0 HA TYR A 10 1.123 -8.193 -6.600 1.00 11.12 H new ATOM 0 HB2 TYR A 10 2.004 -8.560 -9.465 1.00 30.12 H new ATOM 0 HB3 TYR A 10 3.056 -7.729 -8.337 1.00 30.12 H new ATOM 0 HD1 TYR A 10 1.344 -10.956 -9.006 1.00 3.24 H new ATOM 0 HD2 TYR A 10 4.281 -8.949 -6.660 1.00 0.42 H new ATOM 0 HE1 TYR A 10 2.155 -13.118 -8.172 1.00 32.41 H new ATOM 0 HE2 TYR A 10 5.096 -11.109 -5.828 1.00 1.41 H new ATOM 0 HH TYR A 10 4.876 -13.306 -5.864 1.00 54.03 H new ATOM 168 N CYS A 11 -0.261 -5.887 -7.779 1.00 60.42 N ATOM 169 CA CYS A 11 -0.470 -4.449 -7.890 1.00 51.14 C ATOM 170 C CYS A 11 0.200 -3.897 -9.145 1.00 62.14 C ATOM 171 O CYS A 11 0.926 -2.904 -9.089 1.00 32.24 O ATOM 172 CB CYS A 11 0.076 -3.736 -6.652 1.00 1.22 C ATOM 173 SG CYS A 11 -0.450 -4.479 -5.074 1.00 3.22 S ATOM 0 H CYS A 11 -1.119 -6.433 -7.704 1.00 60.42 H new ATOM 0 HA CYS A 11 -1.542 -4.268 -7.962 1.00 51.14 H new ATOM 0 HB2 CYS A 11 1.165 -3.736 -6.696 1.00 1.22 H new ATOM 0 HB3 CYS A 11 -0.244 -2.694 -6.675 1.00 1.22 H new ATOM 178 N ASP A 12 -0.048 -4.548 -10.277 1.00 14.35 N ATOM 179 CA ASP A 12 0.529 -4.122 -11.546 1.00 63.21 C ATOM 180 C ASP A 12 -0.562 -3.866 -12.581 1.00 2.21 C ATOM 181 O ASP A 12 -0.571 -4.472 -13.652 1.00 74.05 O ATOM 182 CB ASP A 12 1.505 -5.179 -12.067 1.00 11.04 C ATOM 183 CG ASP A 12 2.372 -4.660 -13.197 1.00 1.24 C ATOM 184 OD1 ASP A 12 3.333 -3.914 -12.913 1.00 52.30 O ATOM 185 OD2 ASP A 12 2.091 -5.000 -14.364 1.00 74.34 O ATOM 0 H ASP A 12 -0.645 -5.373 -10.341 1.00 14.35 H new ATOM 0 HA ASP A 12 1.070 -3.191 -11.376 1.00 63.21 H new ATOM 0 HB2 ASP A 12 2.142 -5.515 -11.249 1.00 11.04 H new ATOM 0 HB3 ASP A 12 0.945 -6.048 -12.413 1.00 11.04 H new ATOM 190 N LYS A 13 -1.481 -2.964 -12.253 1.00 30.22 N ATOM 191 CA LYS A 13 -2.577 -2.626 -13.153 1.00 34.33 C ATOM 192 C LYS A 13 -3.290 -1.359 -12.691 1.00 22.25 C ATOM 193 O LYS A 13 -3.712 -1.257 -11.538 1.00 64.01 O ATOM 194 CB LYS A 13 -3.575 -3.785 -13.232 1.00 44.52 C ATOM 195 CG LYS A 13 -3.443 -4.615 -14.497 1.00 41.33 C ATOM 196 CD LYS A 13 -4.714 -5.395 -14.787 1.00 70.11 C ATOM 197 CE LYS A 13 -4.647 -6.802 -14.214 1.00 31.33 C ATOM 198 NZ LYS A 13 -6.001 -7.400 -14.051 1.00 53.00 N ATOM 0 H LYS A 13 -1.488 -2.454 -11.370 1.00 30.22 H new ATOM 0 HA LYS A 13 -2.158 -2.446 -14.143 1.00 34.33 H new ATOM 0 HB2 LYS A 13 -3.436 -4.433 -12.366 1.00 44.52 H new ATOM 0 HB3 LYS A 13 -4.588 -3.386 -13.173 1.00 44.52 H new ATOM 0 HG2 LYS A 13 -3.215 -3.962 -15.340 1.00 41.33 H new ATOM 0 HG3 LYS A 13 -2.606 -5.306 -14.394 1.00 41.33 H new ATOM 0 HD2 LYS A 13 -5.570 -4.869 -14.364 1.00 70.11 H new ATOM 0 HD3 LYS A 13 -4.873 -5.447 -15.864 1.00 70.11 H new ATOM 0 HE2 LYS A 13 -4.048 -7.433 -14.870 1.00 31.33 H new ATOM 0 HE3 LYS A 13 -4.142 -6.777 -13.248 1.00 31.33 H new ATOM 0 HZ1 LYS A 13 -5.912 -8.359 -13.658 1.00 53.00 H new ATOM 0 HZ2 LYS A 13 -6.565 -6.812 -13.405 1.00 53.00 H new ATOM 0 HZ3 LYS A 13 -6.473 -7.448 -14.976 1.00 53.00 H new ATOM 212 N CYS A 14 -3.422 -0.396 -13.597 1.00 20.24 N ATOM 213 CA CYS A 14 -4.084 0.864 -13.283 1.00 12.02 C ATOM 214 C CYS A 14 -5.549 0.830 -13.710 1.00 22.01 C ATOM 215 O CYS A 14 -6.151 1.869 -13.980 1.00 53.34 O ATOM 216 CB CYS A 14 -3.367 2.027 -13.972 1.00 74.54 C ATOM 217 SG CYS A 14 -3.633 2.101 -15.773 1.00 74.10 S ATOM 0 H CYS A 14 -3.079 -0.465 -14.555 1.00 20.24 H new ATOM 0 HA CYS A 14 -4.042 1.009 -12.203 1.00 12.02 H new ATOM 0 HB2 CYS A 14 -3.704 2.963 -13.527 1.00 74.54 H new ATOM 0 HB3 CYS A 14 -2.298 1.948 -13.776 1.00 74.54 H new ATOM 222 N ILE A 15 -6.115 -0.371 -13.768 1.00 4.12 N ATOM 223 CA ILE A 15 -7.508 -0.540 -14.160 1.00 71.13 C ATOM 224 C ILE A 15 -7.785 0.123 -15.505 1.00 63.04 C ATOM 225 O ILE A 15 -8.369 1.204 -15.584 1.00 45.03 O ATOM 226 CB ILE A 15 -8.465 0.046 -13.105 1.00 72.35 C ATOM 227 CG1 ILE A 15 -7.860 -0.087 -11.706 1.00 72.24 C ATOM 228 CG2 ILE A 15 -9.817 -0.650 -13.172 1.00 43.12 C ATOM 229 CD1 ILE A 15 -8.774 0.400 -10.604 1.00 74.20 C ATOM 0 H ILE A 15 -5.630 -1.241 -13.548 1.00 4.12 H new ATOM 0 HA ILE A 15 -7.684 -1.612 -14.243 1.00 71.13 H new ATOM 0 HB ILE A 15 -8.612 1.105 -13.317 1.00 72.35 H new ATOM 0 HG12 ILE A 15 -7.611 -1.132 -11.525 1.00 72.24 H new ATOM 0 HG13 ILE A 15 -6.927 0.475 -11.668 1.00 72.24 H new ATOM 0 HG21 ILE A 15 -10.483 -0.225 -12.421 1.00 43.12 H new ATOM 0 HG22 ILE A 15 -10.250 -0.509 -14.162 1.00 43.12 H new ATOM 0 HG23 ILE A 15 -9.688 -1.715 -12.981 1.00 43.12 H new ATOM 0 HD11 ILE A 15 -8.280 0.276 -9.640 1.00 74.20 H new ATOM 0 HD12 ILE A 15 -9.003 1.454 -10.761 1.00 74.20 H new ATOM 0 HD13 ILE A 15 -9.698 -0.178 -10.616 1.00 74.20 H new ATOM 241 N PRO A 16 -7.358 -0.540 -16.591 1.00 2.34 N ATOM 242 CA PRO A 16 -7.550 -0.035 -17.953 1.00 54.42 C ATOM 243 C PRO A 16 -9.013 -0.073 -18.384 1.00 45.14 C ATOM 244 O PRO A 16 -9.426 0.664 -19.280 1.00 44.32 O ATOM 245 CB PRO A 16 -6.716 -0.992 -18.808 1.00 4.24 C ATOM 246 CG PRO A 16 -6.655 -2.252 -18.015 1.00 40.13 C ATOM 247 CD PRO A 16 -6.655 -1.833 -16.571 1.00 64.31 C ATOM 0 HA PRO A 16 -7.253 1.010 -18.046 1.00 54.42 H new ATOM 0 HB2 PRO A 16 -7.178 -1.159 -19.781 1.00 4.24 H new ATOM 0 HB3 PRO A 16 -5.719 -0.592 -18.993 1.00 4.24 H new ATOM 0 HG2 PRO A 16 -7.508 -2.893 -18.235 1.00 40.13 H new ATOM 0 HG3 PRO A 16 -5.758 -2.822 -18.256 1.00 40.13 H new ATOM 0 HD2 PRO A 16 -7.169 -2.560 -15.942 1.00 64.31 H new ATOM 0 HD3 PRO A 16 -5.642 -1.734 -16.181 1.00 64.31 H new ATOM 255 N HIS A 17 -9.792 -0.936 -17.741 1.00 60.52 N ATOM 256 CA HIS A 17 -11.210 -1.070 -18.058 1.00 45.21 C ATOM 257 C HIS A 17 -11.883 0.298 -18.123 1.00 64.12 C ATOM 258 O HIS A 17 -12.376 0.725 -19.167 1.00 72.21 O ATOM 259 CB HIS A 17 -11.907 -1.945 -17.016 1.00 65.12 C ATOM 260 CG HIS A 17 -12.200 -3.332 -17.499 1.00 22.32 C ATOM 261 ND1 HIS A 17 -13.409 -3.961 -17.291 1.00 72.44 N ATOM 262 CD2 HIS A 17 -11.433 -4.212 -18.184 1.00 44.23 C ATOM 263 CE1 HIS A 17 -13.373 -5.168 -17.827 1.00 24.51 C ATOM 264 NE2 HIS A 17 -12.184 -5.345 -18.376 1.00 32.15 N ATOM 0 H HIS A 17 -9.466 -1.553 -16.997 1.00 60.52 H new ATOM 0 HA HIS A 17 -11.295 -1.545 -19.035 1.00 45.21 H new ATOM 0 HB2 HIS A 17 -11.281 -2.004 -16.125 1.00 65.12 H new ATOM 0 HB3 HIS A 17 -12.841 -1.468 -16.719 1.00 65.12 H new ATOM 0 HD2 HIS A 17 -10.418 -4.052 -18.518 1.00 44.23 H new ATOM 0 HE1 HIS A 17 -14.178 -5.888 -17.818 1.00 24.51 H new ATOM 0 HE2 HIS A 17 -11.875 -6.186 -18.863 1.00 32.15 H new ATOM 272 N PRO A 18 -11.905 1.002 -16.982 1.00 3.12 N ATOM 273 CA PRO A 18 -12.515 2.331 -16.884 1.00 3.55 C ATOM 274 C PRO A 18 -11.719 3.392 -17.637 1.00 24.41 C ATOM 275 O PRO A 18 -10.967 4.160 -17.038 1.00 32.21 O ATOM 276 CB PRO A 18 -12.499 2.619 -15.380 1.00 62.21 C ATOM 277 CG PRO A 18 -11.378 1.794 -14.849 1.00 4.23 C ATOM 278 CD PRO A 18 -11.336 0.555 -15.699 1.00 65.04 C ATOM 0 HA PRO A 18 -13.511 2.355 -17.327 1.00 3.55 H new ATOM 0 HB2 PRO A 18 -12.339 3.679 -15.181 1.00 62.21 H new ATOM 0 HB3 PRO A 18 -13.446 2.347 -14.915 1.00 62.21 H new ATOM 0 HG2 PRO A 18 -10.434 2.337 -14.904 1.00 4.23 H new ATOM 0 HG3 PRO A 18 -11.541 1.543 -13.801 1.00 4.23 H new ATOM 0 HD2 PRO A 18 -10.318 0.184 -15.818 1.00 65.04 H new ATOM 0 HD3 PRO A 18 -11.921 -0.253 -15.260 1.00 65.04 H new ATOM 286 N GLY A 19 -11.889 3.428 -18.955 1.00 71.11 N ATOM 287 CA GLY A 19 -11.180 4.398 -19.768 1.00 41.34 C ATOM 288 C GLY A 19 -10.327 3.745 -20.838 1.00 4.43 C ATOM 289 O GLY A 19 -9.491 4.400 -21.461 1.00 43.32 O ATOM 0 H GLY A 19 -12.505 2.803 -19.474 1.00 71.11 H new ATOM 0 HA2 GLY A 19 -11.899 5.067 -20.240 1.00 41.34 H new ATOM 0 HA3 GLY A 19 -10.547 5.011 -19.127 1.00 41.34 H new ATOM 293 N CYS A 20 -10.535 2.450 -21.050 1.00 52.40 N ATOM 294 CA CYS A 20 -9.778 1.707 -22.049 1.00 44.15 C ATOM 295 C CYS A 20 -10.264 0.263 -22.138 1.00 3.34 C ATOM 296 O CYS A 20 -10.937 -0.233 -21.234 1.00 41.11 O ATOM 297 CB CYS A 20 -8.285 1.735 -21.713 1.00 73.22 C ATOM 298 SG CYS A 20 -7.194 1.741 -23.172 1.00 74.11 S ATOM 0 H CYS A 20 -11.223 1.893 -20.542 1.00 52.40 H new ATOM 0 HA CYS A 20 -9.935 2.184 -23.016 1.00 44.15 H new ATOM 0 HB2 CYS A 20 -8.075 2.620 -21.112 1.00 73.22 H new ATOM 0 HB3 CYS A 20 -8.046 0.868 -21.097 1.00 73.22 H new ATOM 303 N VAL A 21 -9.917 -0.406 -23.232 1.00 73.25 N ATOM 304 CA VAL A 21 -10.316 -1.793 -23.439 1.00 35.21 C ATOM 305 C VAL A 21 -9.101 -2.712 -23.495 1.00 34.33 C ATOM 306 O VAL A 21 -9.049 -3.733 -22.807 1.00 52.24 O ATOM 307 CB VAL A 21 -11.130 -1.956 -24.737 1.00 24.02 C ATOM 308 CG1 VAL A 21 -11.696 -3.364 -24.839 1.00 53.10 C ATOM 309 CG2 VAL A 21 -12.241 -0.919 -24.803 1.00 22.15 C ATOM 0 H VAL A 21 -9.360 -0.010 -23.989 1.00 73.25 H new ATOM 0 HA VAL A 21 -10.940 -2.072 -22.590 1.00 35.21 H new ATOM 0 HB VAL A 21 -10.465 -1.796 -25.585 1.00 24.02 H new ATOM 0 HG11 VAL A 21 -12.268 -3.460 -25.762 1.00 53.10 H new ATOM 0 HG12 VAL A 21 -10.879 -4.085 -24.841 1.00 53.10 H new ATOM 0 HG13 VAL A 21 -12.348 -3.557 -23.987 1.00 53.10 H new ATOM 0 HG21 VAL A 21 -12.806 -1.049 -25.726 1.00 22.15 H new ATOM 0 HG22 VAL A 21 -12.907 -1.045 -23.949 1.00 22.15 H new ATOM 0 HG23 VAL A 21 -11.807 0.081 -24.781 1.00 22.15 H new ATOM 319 N HIS A 22 -8.125 -2.344 -24.317 1.00 44.45 N ATOM 320 CA HIS A 22 -6.908 -3.135 -24.463 1.00 2.34 C ATOM 321 C HIS A 22 -5.670 -2.246 -24.388 1.00 21.15 C ATOM 322 O HIS A 22 -5.768 -1.022 -24.454 1.00 44.50 O ATOM 323 CB HIS A 22 -6.924 -3.896 -25.789 1.00 11.44 C ATOM 324 CG HIS A 22 -8.120 -4.782 -25.956 1.00 50.42 C ATOM 325 ND1 HIS A 22 -8.189 -6.059 -25.441 1.00 4.31 N ATOM 326 CD2 HIS A 22 -9.299 -4.567 -26.585 1.00 33.40 C ATOM 327 CE1 HIS A 22 -9.358 -6.592 -25.747 1.00 24.41 C ATOM 328 NE2 HIS A 22 -10.051 -5.708 -26.441 1.00 3.33 N ATOM 0 H HIS A 22 -8.152 -1.503 -24.893 1.00 44.45 H new ATOM 0 HA HIS A 22 -6.870 -3.852 -23.643 1.00 2.34 H new ATOM 0 HB2 HIS A 22 -6.895 -3.180 -26.610 1.00 11.44 H new ATOM 0 HB3 HIS A 22 -6.020 -4.501 -25.862 1.00 11.44 H new ATOM 0 HD2 HIS A 22 -9.594 -3.667 -27.103 1.00 33.40 H new ATOM 0 HE1 HIS A 22 -9.691 -7.583 -25.476 1.00 24.41 H new ATOM 0 HE2 HIS A 22 -10.991 -5.849 -26.810 1.00 3.33 H new ATOM 336 N GLY A 23 -4.505 -2.872 -24.248 1.00 32.23 N ATOM 337 CA GLY A 23 -3.265 -2.123 -24.165 1.00 13.41 C ATOM 338 C GLY A 23 -2.609 -2.237 -22.803 1.00 43.45 C ATOM 339 O GLY A 23 -2.788 -3.233 -22.102 1.00 53.40 O ATOM 0 H GLY A 23 -4.398 -3.885 -24.191 1.00 32.23 H new ATOM 0 HA2 GLY A 23 -2.575 -2.483 -24.928 1.00 13.41 H new ATOM 0 HA3 GLY A 23 -3.463 -1.073 -24.383 1.00 13.41 H new ATOM 343 N ILE A 24 -1.845 -1.216 -22.429 1.00 41.34 N ATOM 344 CA ILE A 24 -1.159 -1.206 -21.143 1.00 71.53 C ATOM 345 C ILE A 24 -1.175 0.186 -20.522 1.00 34.14 C ATOM 346 O ILE A 24 -1.804 1.105 -21.047 1.00 44.33 O ATOM 347 CB ILE A 24 0.301 -1.678 -21.280 1.00 74.23 C ATOM 348 CG1 ILE A 24 1.101 -0.690 -22.131 1.00 60.24 C ATOM 349 CG2 ILE A 24 0.352 -3.072 -21.888 1.00 10.01 C ATOM 350 CD1 ILE A 24 2.309 -0.121 -21.421 1.00 12.33 C ATOM 0 H ILE A 24 -1.686 -0.385 -22.999 1.00 41.34 H new ATOM 0 HA ILE A 24 -1.696 -1.897 -20.494 1.00 71.53 H new ATOM 0 HB ILE A 24 0.749 -1.719 -20.287 1.00 74.23 H new ATOM 0 HG12 ILE A 24 1.428 -1.190 -23.043 1.00 60.24 H new ATOM 0 HG13 ILE A 24 0.448 0.129 -22.433 1.00 60.24 H new ATOM 0 HG21 ILE A 24 1.390 -3.392 -21.978 1.00 10.01 H new ATOM 0 HG22 ILE A 24 -0.188 -3.769 -21.247 1.00 10.01 H new ATOM 0 HG23 ILE A 24 -0.110 -3.056 -22.875 1.00 10.01 H new ATOM 0 HD11 ILE A 24 2.828 0.571 -22.084 1.00 12.33 H new ATOM 0 HD12 ILE A 24 1.988 0.408 -20.524 1.00 12.33 H new ATOM 0 HD13 ILE A 24 2.983 -0.931 -21.143 1.00 12.33 H new ATOM 362 N CYS A 25 -0.479 0.335 -19.400 1.00 0.12 N ATOM 363 CA CYS A 25 -0.411 1.615 -18.706 1.00 12.33 C ATOM 364 C CYS A 25 0.632 1.576 -17.593 1.00 11.14 C ATOM 365 O CYS A 25 0.831 0.546 -16.951 1.00 21.41 O ATOM 366 CB CYS A 25 -1.780 1.977 -18.125 1.00 4.31 C ATOM 367 SG CYS A 25 -2.264 0.975 -16.683 1.00 72.43 S ATOM 0 H CYS A 25 0.046 -0.416 -18.952 1.00 0.12 H new ATOM 0 HA CYS A 25 -0.117 2.377 -19.428 1.00 12.33 H new ATOM 0 HB2 CYS A 25 -1.774 3.029 -17.838 1.00 4.31 H new ATOM 0 HB3 CYS A 25 -2.535 1.863 -18.903 1.00 4.31 H new ATOM 372 N ASN A 26 1.294 2.707 -17.370 1.00 23.41 N ATOM 373 CA ASN A 26 2.317 2.802 -16.335 1.00 22.13 C ATOM 374 C ASN A 26 1.870 3.734 -15.213 1.00 4.14 C ATOM 375 O ASN A 26 2.345 3.631 -14.082 1.00 12.41 O ATOM 376 CB ASN A 26 3.634 3.301 -16.934 1.00 34.12 C ATOM 377 CG ASN A 26 3.641 4.803 -17.143 1.00 20.11 C ATOM 378 OD1 ASN A 26 4.227 5.547 -16.357 1.00 45.41 O ATOM 379 ND2 ASN A 26 2.987 5.255 -18.207 1.00 2.24 N ATOM 0 H ASN A 26 1.140 3.570 -17.892 1.00 23.41 H new ATOM 0 HA ASN A 26 2.470 1.807 -15.918 1.00 22.13 H new ATOM 0 HB2 ASN A 26 4.457 3.025 -16.275 1.00 34.12 H new ATOM 0 HB3 ASN A 26 3.808 2.803 -17.888 1.00 34.12 H new ATOM 0 HD21 ASN A 26 2.956 6.256 -18.400 1.00 2.24 H new ATOM 0 HD22 ASN A 26 2.515 4.601 -18.832 1.00 2.24 H new ATOM 386 N GLU A 27 0.955 4.642 -15.534 1.00 54.45 N ATOM 387 CA GLU A 27 0.444 5.593 -14.553 1.00 63.42 C ATOM 388 C GLU A 27 -1.005 5.279 -14.194 1.00 72.54 C ATOM 389 O GLU A 27 -1.714 4.582 -14.921 1.00 52.11 O ATOM 390 CB GLU A 27 0.550 7.021 -15.091 1.00 0.21 C ATOM 391 CG GLU A 27 1.767 7.775 -14.581 1.00 14.13 C ATOM 392 CD GLU A 27 1.956 9.112 -15.271 1.00 64.10 C ATOM 393 OE1 GLU A 27 1.117 10.012 -15.062 1.00 41.53 O ATOM 394 OE2 GLU A 27 2.945 9.257 -16.020 1.00 61.11 O ATOM 0 H GLU A 27 0.552 4.740 -16.466 1.00 54.45 H new ATOM 0 HA GLU A 27 1.050 5.506 -13.651 1.00 63.42 H new ATOM 0 HB2 GLU A 27 0.583 6.988 -16.180 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -0.350 7.572 -14.816 1.00 0.21 H new ATOM 0 HG2 GLU A 27 1.667 7.935 -13.508 1.00 14.13 H new ATOM 0 HG3 GLU A 27 2.657 7.164 -14.730 1.00 14.13 H new ATOM 401 N PRO A 28 -1.457 5.803 -13.046 1.00 10.53 N ATOM 402 CA PRO A 28 -2.825 5.593 -12.563 1.00 53.14 C ATOM 403 C PRO A 28 -3.859 6.321 -13.416 1.00 61.34 C ATOM 404 O PRO A 28 -3.734 7.518 -13.672 1.00 14.55 O ATOM 405 CB PRO A 28 -2.796 6.174 -11.148 1.00 4.43 C ATOM 406 CG PRO A 28 -1.697 7.180 -11.174 1.00 24.10 C ATOM 407 CD PRO A 28 -0.667 6.643 -12.130 1.00 11.24 C ATOM 0 HA PRO A 28 -3.113 4.542 -12.601 1.00 53.14 H new ATOM 0 HB2 PRO A 28 -3.749 6.636 -10.890 1.00 4.43 H new ATOM 0 HB3 PRO A 28 -2.606 5.399 -10.406 1.00 4.43 H new ATOM 0 HG2 PRO A 28 -2.065 8.152 -11.502 1.00 24.10 H new ATOM 0 HG3 PRO A 28 -1.272 7.319 -10.180 1.00 24.10 H new ATOM 0 HD2 PRO A 28 -0.155 7.445 -12.661 1.00 11.24 H new ATOM 0 HD3 PRO A 28 0.098 6.064 -11.613 1.00 11.24 H new ATOM 415 N TRP A 29 -4.878 5.590 -13.854 1.00 22.12 N ATOM 416 CA TRP A 29 -5.934 6.167 -14.678 1.00 64.13 C ATOM 417 C TRP A 29 -5.378 6.656 -16.011 1.00 64.11 C ATOM 418 O TRP A 29 -5.071 7.837 -16.169 1.00 54.32 O ATOM 419 CB TRP A 29 -6.612 7.322 -13.940 1.00 3.11 C ATOM 420 CG TRP A 29 -6.984 6.987 -12.527 1.00 51.03 C ATOM 421 CD1 TRP A 29 -6.717 7.728 -11.412 1.00 15.24 C ATOM 422 CD2 TRP A 29 -7.689 5.824 -12.080 1.00 11.02 C ATOM 423 NE1 TRP A 29 -7.214 7.096 -10.297 1.00 73.24 N ATOM 424 CE2 TRP A 29 -7.816 5.926 -10.681 1.00 3.34 C ATOM 425 CE3 TRP A 29 -8.228 4.707 -12.725 1.00 4.42 C ATOM 426 CZ2 TRP A 29 -8.457 4.953 -9.918 1.00 40.54 C ATOM 427 CZ3 TRP A 29 -8.863 3.743 -11.967 1.00 35.31 C ATOM 428 CH2 TRP A 29 -8.975 3.871 -10.576 1.00 63.20 C ATOM 0 H TRP A 29 -4.995 4.597 -13.652 1.00 22.12 H new ATOM 0 HA TRP A 29 -6.672 5.389 -14.876 1.00 64.13 H new ATOM 0 HB2 TRP A 29 -5.945 8.184 -13.938 1.00 3.11 H new ATOM 0 HB3 TRP A 29 -7.509 7.615 -14.485 1.00 3.11 H new ATOM 0 HD1 TRP A 29 -6.192 8.672 -11.407 1.00 15.24 H new ATOM 0 HE1 TRP A 29 -7.146 7.441 -9.340 1.00 73.24 H new ATOM 0 HE3 TRP A 29 -8.149 4.600 -13.797 1.00 4.42 H new ATOM 0 HZ2 TRP A 29 -8.542 5.049 -8.846 1.00 40.54 H new ATOM 0 HZ3 TRP A 29 -9.281 2.875 -12.455 1.00 35.31 H new ATOM 0 HH2 TRP A 29 -9.480 3.101 -10.012 1.00 63.20 H new ATOM 439 N GLN A 30 -5.250 5.740 -16.966 1.00 12.20 N ATOM 440 CA GLN A 30 -4.730 6.080 -18.285 1.00 52.11 C ATOM 441 C GLN A 30 -5.101 5.012 -19.308 1.00 61.43 C ATOM 442 O GLN A 30 -5.683 3.983 -18.964 1.00 31.31 O ATOM 443 CB GLN A 30 -3.210 6.245 -18.230 1.00 55.45 C ATOM 444 CG GLN A 30 -2.757 7.696 -18.210 1.00 4.02 C ATOM 445 CD GLN A 30 -1.875 8.049 -19.392 1.00 32.42 C ATOM 446 OE1 GLN A 30 -2.367 8.378 -20.471 1.00 73.04 O ATOM 447 NE2 GLN A 30 -0.564 7.982 -19.194 1.00 21.44 N ATOM 0 H GLN A 30 -5.499 4.758 -16.851 1.00 12.20 H new ATOM 0 HA GLN A 30 -5.180 7.024 -18.593 1.00 52.11 H new ATOM 0 HB2 GLN A 30 -2.830 5.742 -17.341 1.00 55.45 H new ATOM 0 HB3 GLN A 30 -2.767 5.746 -19.092 1.00 55.45 H new ATOM 0 HG2 GLN A 30 -3.632 8.346 -18.208 1.00 4.02 H new ATOM 0 HG3 GLN A 30 -2.214 7.890 -17.285 1.00 4.02 H new ATOM 0 HE21 GLN A 30 -0.199 7.704 -18.283 1.00 21.44 H new ATOM 0 HE22 GLN A 30 0.079 8.208 -19.953 1.00 21.44 H new ATOM 456 N CYS A 31 -4.760 5.262 -20.568 1.00 53.30 N ATOM 457 CA CYS A 31 -5.058 4.323 -21.642 1.00 64.15 C ATOM 458 C CYS A 31 -4.003 4.403 -22.742 1.00 62.13 C ATOM 459 O CYS A 31 -3.724 5.479 -23.273 1.00 61.24 O ATOM 460 CB CYS A 31 -6.443 4.606 -22.227 1.00 44.44 C ATOM 461 SG CYS A 31 -6.839 3.624 -23.709 1.00 73.22 S ATOM 0 H CYS A 31 -4.277 6.108 -20.870 1.00 53.30 H new ATOM 0 HA CYS A 31 -5.047 3.316 -21.224 1.00 64.15 H new ATOM 0 HB2 CYS A 31 -7.195 4.410 -21.463 1.00 44.44 H new ATOM 0 HB3 CYS A 31 -6.511 5.665 -22.477 1.00 44.44 H new ATOM 466 N LEU A 32 -3.420 3.258 -23.080 1.00 21.25 N ATOM 467 CA LEU A 32 -2.396 3.197 -24.117 1.00 23.04 C ATOM 468 C LEU A 32 -2.795 2.222 -25.220 1.00 0.23 C ATOM 469 O LEU A 32 -3.606 1.321 -25.003 1.00 52.34 O ATOM 470 CB LEU A 32 -1.054 2.779 -23.512 1.00 51.11 C ATOM 471 CG LEU A 32 -0.555 3.623 -22.339 1.00 24.02 C ATOM 472 CD1 LEU A 32 0.833 3.172 -21.909 1.00 73.32 C ATOM 473 CD2 LEU A 32 -0.547 5.099 -22.709 1.00 4.02 C ATOM 0 H LEU A 32 -3.639 2.359 -22.651 1.00 21.25 H new ATOM 0 HA LEU A 32 -2.297 4.191 -24.554 1.00 23.04 H new ATOM 0 HB2 LEU A 32 -1.134 1.744 -23.181 1.00 51.11 H new ATOM 0 HB3 LEU A 32 -0.300 2.804 -24.299 1.00 51.11 H new ATOM 0 HG LEU A 32 -1.237 3.483 -21.500 1.00 24.02 H new ATOM 0 HD11 LEU A 32 1.172 3.784 -21.073 1.00 73.32 H new ATOM 0 HD12 LEU A 32 0.797 2.127 -21.602 1.00 73.32 H new ATOM 0 HD13 LEU A 32 1.526 3.282 -22.743 1.00 73.32 H new ATOM 0 HD21 LEU A 32 -0.189 5.684 -21.862 1.00 4.02 H new ATOM 0 HD22 LEU A 32 0.112 5.256 -23.563 1.00 4.02 H new ATOM 0 HD23 LEU A 32 -1.558 5.415 -22.967 1.00 4.02 H new ATOM 485 N CYS A 33 -2.218 2.407 -26.403 1.00 35.04 N ATOM 486 CA CYS A 33 -2.512 1.544 -27.540 1.00 60.41 C ATOM 487 C CYS A 33 -1.612 1.881 -28.725 1.00 64.52 C ATOM 488 O CYS A 33 -0.737 2.740 -28.627 1.00 42.25 O ATOM 489 CB CYS A 33 -3.981 1.681 -27.946 1.00 3.30 C ATOM 490 SG CYS A 33 -4.551 3.404 -28.100 1.00 50.55 S ATOM 0 H CYS A 33 -1.544 3.147 -26.599 1.00 35.04 H new ATOM 0 HA CYS A 33 -2.320 0.514 -27.241 1.00 60.41 H new ATOM 0 HB2 CYS A 33 -4.133 1.173 -28.898 1.00 3.30 H new ATOM 0 HB3 CYS A 33 -4.600 1.169 -27.209 1.00 3.30 H new ATOM 495 N GLU A 34 -1.834 1.197 -29.843 1.00 62.34 N ATOM 496 CA GLU A 34 -1.042 1.423 -31.047 1.00 12.42 C ATOM 497 C GLU A 34 -1.744 2.403 -31.983 1.00 61.12 C ATOM 498 O GLU A 34 -2.932 2.687 -31.827 1.00 71.11 O ATOM 499 CB GLU A 34 -0.787 0.101 -31.773 1.00 24.13 C ATOM 500 CG GLU A 34 0.654 -0.374 -31.683 1.00 71.12 C ATOM 501 CD GLU A 34 0.943 -1.539 -32.610 1.00 33.11 C ATOM 502 OE1 GLU A 34 0.132 -2.489 -32.639 1.00 12.44 O ATOM 503 OE2 GLU A 34 1.979 -1.502 -33.306 1.00 13.32 O ATOM 0 H GLU A 34 -2.555 0.482 -29.940 1.00 62.34 H new ATOM 0 HA GLU A 34 -0.087 1.854 -30.747 1.00 12.42 H new ATOM 0 HB2 GLU A 34 -1.440 -0.665 -31.355 1.00 24.13 H new ATOM 0 HB3 GLU A 34 -1.059 0.214 -32.823 1.00 24.13 H new ATOM 0 HG2 GLU A 34 1.321 0.453 -31.926 1.00 71.12 H new ATOM 0 HG3 GLU A 34 0.872 -0.668 -30.656 1.00 71.12 H new ATOM 510 N THR A 35 -1.000 2.917 -32.957 1.00 40.55 N ATOM 511 CA THR A 35 -1.549 3.866 -33.918 1.00 44.13 C ATOM 512 C THR A 35 -2.790 3.302 -34.600 1.00 43.24 C ATOM 513 O THR A 35 -3.786 4.003 -34.775 1.00 65.15 O ATOM 514 CB THR A 35 -0.511 4.240 -34.993 1.00 40.35 C ATOM 515 OG1 THR A 35 0.661 4.783 -34.375 1.00 63.53 O ATOM 516 CG2 THR A 35 -1.087 5.251 -35.973 1.00 55.13 C ATOM 0 H THR A 35 -0.016 2.692 -33.101 1.00 40.55 H new ATOM 0 HA THR A 35 -1.821 4.761 -33.359 1.00 44.13 H new ATOM 0 HB THR A 35 -0.247 3.336 -35.541 1.00 40.35 H new ATOM 0 HG1 THR A 35 1.316 5.016 -35.065 1.00 63.53 H new ATOM 0 HG21 THR A 35 -0.336 5.500 -36.723 1.00 55.13 H new ATOM 0 HG22 THR A 35 -1.962 4.824 -36.464 1.00 55.13 H new ATOM 0 HG23 THR A 35 -1.377 6.154 -35.436 1.00 55.13 H new ATOM 524 N ASN A 36 -2.723 2.031 -34.983 1.00 41.22 N ATOM 525 CA ASN A 36 -3.843 1.373 -35.647 1.00 24.14 C ATOM 526 C ASN A 36 -5.116 1.497 -34.816 1.00 31.53 C ATOM 527 O ASN A 36 -6.216 1.595 -35.359 1.00 34.31 O ATOM 528 CB ASN A 36 -3.521 -0.103 -35.891 1.00 52.24 C ATOM 529 CG ASN A 36 -3.715 -0.504 -37.341 1.00 33.01 C ATOM 530 OD1 ASN A 36 -4.604 -1.292 -37.665 1.00 24.42 O ATOM 531 ND2 ASN A 36 -2.882 0.038 -38.221 1.00 51.34 N ATOM 0 H ASN A 36 -1.906 1.436 -34.845 1.00 41.22 H new ATOM 0 HA ASN A 36 -4.007 1.866 -36.605 1.00 24.14 H new ATOM 0 HB2 ASN A 36 -2.490 -0.301 -35.597 1.00 52.24 H new ATOM 0 HB3 ASN A 36 -4.158 -0.721 -35.258 1.00 52.24 H new ATOM 0 HD21 ASN A 36 -2.964 -0.194 -39.211 1.00 51.34 H new ATOM 0 HD22 ASN A 36 -2.160 0.686 -37.907 1.00 51.34 H new ATOM 538 N TRP A 37 -4.958 1.492 -33.497 1.00 72.51 N ATOM 539 CA TRP A 37 -6.095 1.604 -32.591 1.00 35.21 C ATOM 540 C TRP A 37 -6.639 3.028 -32.573 1.00 42.21 C ATOM 541 O TRP A 37 -5.891 3.985 -32.378 1.00 51.50 O ATOM 542 CB TRP A 37 -5.691 1.181 -31.178 1.00 12.25 C ATOM 543 CG TRP A 37 -5.329 -0.269 -31.072 1.00 33.31 C ATOM 544 CD1 TRP A 37 -4.206 -0.871 -31.562 1.00 23.52 C ATOM 545 CD2 TRP A 37 -6.095 -1.300 -30.438 1.00 52.31 C ATOM 546 NE1 TRP A 37 -4.227 -2.214 -31.271 1.00 21.22 N ATOM 547 CE2 TRP A 37 -5.375 -2.502 -30.581 1.00 50.13 C ATOM 548 CE3 TRP A 37 -7.318 -1.324 -29.762 1.00 2.40 C ATOM 549 CZ2 TRP A 37 -5.840 -3.712 -30.074 1.00 25.40 C ATOM 550 CZ3 TRP A 37 -7.778 -2.526 -29.259 1.00 43.14 C ATOM 551 CH2 TRP A 37 -7.040 -3.707 -29.417 1.00 3.44 C ATOM 0 H TRP A 37 -4.054 1.412 -33.032 1.00 72.51 H new ATOM 0 HA TRP A 37 -6.881 0.940 -32.951 1.00 35.21 H new ATOM 0 HB2 TRP A 37 -4.843 1.784 -30.855 1.00 12.25 H new ATOM 0 HB3 TRP A 37 -6.513 1.394 -30.494 1.00 12.25 H new ATOM 0 HD1 TRP A 37 -3.417 -0.366 -32.099 1.00 23.52 H new ATOM 0 HE1 TRP A 37 -3.505 -2.887 -31.527 1.00 21.22 H new ATOM 0 HE3 TRP A 37 -7.893 -0.419 -29.635 1.00 2.40 H new ATOM 0 HZ2 TRP A 37 -5.273 -4.623 -30.195 1.00 25.40 H new ATOM 0 HZ3 TRP A 37 -8.722 -2.556 -28.735 1.00 43.14 H new ATOM 0 HH2 TRP A 37 -7.426 -4.631 -29.012 1.00 3.44 H new ATOM 562 N GLY A 38 -7.946 3.161 -32.778 1.00 1.40 N ATOM 563 CA GLY A 38 -8.566 4.473 -32.781 1.00 54.22 C ATOM 564 C GLY A 38 -9.547 4.654 -31.640 1.00 32.54 C ATOM 565 O GLY A 38 -9.450 3.978 -30.616 1.00 51.10 O ATOM 0 H GLY A 38 -8.586 2.384 -32.942 1.00 1.40 H new ATOM 0 HA2 GLY A 38 -7.792 5.237 -32.715 1.00 54.22 H new ATOM 0 HA3 GLY A 38 -9.083 4.625 -33.728 1.00 54.22 H new ATOM 569 N GLY A 39 -10.495 5.570 -31.815 1.00 20.45 N ATOM 570 CA GLY A 39 -11.483 5.822 -30.782 1.00 23.34 C ATOM 571 C GLY A 39 -10.945 6.695 -29.666 1.00 3.42 C ATOM 572 O GLY A 39 -9.960 7.410 -29.849 1.00 41.25 O ATOM 0 H GLY A 39 -10.596 6.142 -32.654 1.00 20.45 H new ATOM 0 HA2 GLY A 39 -12.355 6.302 -31.227 1.00 23.34 H new ATOM 0 HA3 GLY A 39 -11.820 4.872 -30.366 1.00 23.34 H new ATOM 576 N GLN A 40 -11.593 6.639 -28.507 1.00 53.01 N ATOM 577 CA GLN A 40 -11.175 7.434 -27.359 1.00 22.25 C ATOM 578 C GLN A 40 -10.614 6.543 -26.255 1.00 73.41 C ATOM 579 O GLN A 40 -9.775 6.971 -25.463 1.00 5.54 O ATOM 580 CB GLN A 40 -12.351 8.252 -26.822 1.00 23.31 C ATOM 581 CG GLN A 40 -12.097 9.750 -26.815 1.00 43.54 C ATOM 582 CD GLN A 40 -12.286 10.369 -25.444 1.00 60.42 C ATOM 583 OE1 GLN A 40 -11.495 10.135 -24.530 1.00 65.54 O ATOM 584 NE2 GLN A 40 -13.339 11.164 -25.293 1.00 62.41 N ATOM 0 H GLN A 40 -12.409 6.051 -28.338 1.00 53.01 H new ATOM 0 HA GLN A 40 -10.389 8.114 -27.687 1.00 22.25 H new ATOM 0 HB2 GLN A 40 -13.234 8.044 -27.427 1.00 23.31 H new ATOM 0 HB3 GLN A 40 -12.576 7.925 -25.807 1.00 23.31 H new ATOM 0 HG2 GLN A 40 -11.081 9.944 -27.160 1.00 43.54 H new ATOM 0 HG3 GLN A 40 -12.771 10.232 -27.523 1.00 43.54 H new ATOM 0 HE21 GLN A 40 -13.969 11.330 -26.078 1.00 62.41 H new ATOM 0 HE22 GLN A 40 -13.518 11.608 -24.392 1.00 62.41 H new ATOM 593 N LEU A 41 -11.084 5.301 -26.209 1.00 30.13 N ATOM 594 CA LEU A 41 -10.630 4.348 -25.202 1.00 1.24 C ATOM 595 C LEU A 41 -9.831 3.218 -25.842 1.00 73.43 C ATOM 596 O LEU A 41 -9.752 2.115 -25.301 1.00 31.53 O ATOM 597 CB LEU A 41 -11.825 3.775 -24.438 1.00 61.30 C ATOM 598 CG LEU A 41 -12.953 4.757 -24.121 1.00 1.21 C ATOM 599 CD1 LEU A 41 -14.182 4.015 -23.618 1.00 45.13 C ATOM 600 CD2 LEU A 41 -12.493 5.785 -23.098 1.00 2.24 C ATOM 0 H LEU A 41 -11.779 4.931 -26.857 1.00 30.13 H new ATOM 0 HA LEU A 41 -9.980 4.876 -24.504 1.00 1.24 H new ATOM 0 HB2 LEU A 41 -12.240 2.951 -25.018 1.00 61.30 H new ATOM 0 HB3 LEU A 41 -11.463 3.354 -23.500 1.00 61.30 H new ATOM 0 HG LEU A 41 -13.221 5.281 -25.038 1.00 1.21 H new ATOM 0 HD11 LEU A 41 -14.974 4.731 -23.398 1.00 45.13 H new ATOM 0 HD12 LEU A 41 -14.525 3.318 -24.383 1.00 45.13 H new ATOM 0 HD13 LEU A 41 -13.929 3.464 -22.712 1.00 45.13 H new ATOM 0 HD21 LEU A 41 -13.309 6.476 -22.884 1.00 2.24 H new ATOM 0 HD22 LEU A 41 -12.197 5.277 -22.180 1.00 2.24 H new ATOM 0 HD23 LEU A 41 -11.643 6.339 -23.496 1.00 2.24 H new ATOM 612 N CYS A 42 -9.239 3.500 -26.998 1.00 30.41 N ATOM 613 CA CYS A 42 -8.445 2.508 -27.713 1.00 25.04 C ATOM 614 C CYS A 42 -9.229 1.212 -27.897 1.00 54.42 C ATOM 615 O CYS A 42 -9.133 0.295 -27.082 1.00 73.32 O ATOM 616 CB CYS A 42 -7.144 2.226 -26.958 1.00 63.02 C ATOM 617 SG CYS A 42 -6.047 3.672 -26.802 1.00 25.23 S ATOM 0 H CYS A 42 -9.294 4.408 -27.460 1.00 30.41 H new ATOM 0 HA CYS A 42 -8.207 2.911 -28.698 1.00 25.04 H new ATOM 0 HB2 CYS A 42 -7.387 1.859 -25.961 1.00 63.02 H new ATOM 0 HB3 CYS A 42 -6.605 1.428 -27.469 1.00 63.02 H new ATOM 622 N ASP A 43 -10.005 1.146 -28.973 1.00 72.35 N ATOM 623 CA ASP A 43 -10.806 -0.037 -29.267 1.00 21.33 C ATOM 624 C ASP A 43 -10.818 -0.328 -30.764 1.00 62.12 C ATOM 625 O ASP A 43 -10.688 0.580 -31.585 1.00 52.22 O ATOM 626 CB ASP A 43 -12.237 0.151 -28.760 1.00 23.43 C ATOM 627 CG ASP A 43 -12.843 1.465 -29.211 1.00 22.02 C ATOM 628 OD1 ASP A 43 -12.854 1.725 -30.432 1.00 63.40 O ATOM 629 OD2 ASP A 43 -13.305 2.234 -28.342 1.00 54.44 O ATOM 0 H ASP A 43 -10.097 1.898 -29.656 1.00 72.35 H new ATOM 0 HA ASP A 43 -10.355 -0.887 -28.754 1.00 21.33 H new ATOM 0 HB2 ASP A 43 -12.856 -0.672 -29.116 1.00 23.43 H new ATOM 0 HB3 ASP A 43 -12.242 0.107 -27.671 1.00 23.43 H new ATOM 634 N LYS A 44 -10.973 -1.601 -31.113 1.00 41.33 N ATOM 635 CA LYS A 44 -11.002 -2.013 -32.512 1.00 1.24 C ATOM 636 C LYS A 44 -12.127 -1.309 -33.263 1.00 73.01 C ATOM 637 O LYS A 44 -11.891 -0.641 -34.270 1.00 55.20 O ATOM 638 CB LYS A 44 -11.177 -3.530 -32.614 1.00 44.31 C ATOM 639 CG LYS A 44 -12.529 -4.020 -32.128 1.00 33.41 C ATOM 640 CD LYS A 44 -12.397 -5.282 -31.291 1.00 12.30 C ATOM 641 CE LYS A 44 -13.747 -5.944 -31.064 1.00 15.01 C ATOM 642 NZ LYS A 44 -14.120 -6.844 -32.190 1.00 30.40 N ATOM 0 H LYS A 44 -11.080 -2.365 -30.446 1.00 41.33 H new ATOM 0 HA LYS A 44 -10.053 -1.731 -32.968 1.00 1.24 H new ATOM 0 HB2 LYS A 44 -11.041 -3.834 -33.652 1.00 44.31 H new ATOM 0 HB3 LYS A 44 -10.393 -4.018 -32.034 1.00 44.31 H new ATOM 0 HG2 LYS A 44 -13.009 -3.239 -31.538 1.00 33.41 H new ATOM 0 HG3 LYS A 44 -13.175 -4.216 -32.984 1.00 33.41 H new ATOM 0 HD2 LYS A 44 -11.727 -5.982 -31.790 1.00 12.30 H new ATOM 0 HD3 LYS A 44 -11.945 -5.037 -30.330 1.00 12.30 H new ATOM 0 HE2 LYS A 44 -13.720 -6.515 -30.136 1.00 15.01 H new ATOM 0 HE3 LYS A 44 -14.512 -5.177 -30.944 1.00 15.01 H new ATOM 0 HZ1 LYS A 44 -15.046 -7.276 -31.997 1.00 30.40 H new ATOM 0 HZ2 LYS A 44 -14.171 -6.294 -33.071 1.00 30.40 H new ATOM 0 HZ3 LYS A 44 -13.404 -7.591 -32.289 1.00 30.40 H new TER 656 LYS A 44