USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=4 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= -0.0212 K(o=-0.021,f=-0.87) 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= -0.0196 X(o=-0.02,f=-0.0082) USER MOD Single : A 22 HIS : no HD1:sc= -2.91! C(o=-2.9!,f=-3.5!) USER MOD Single : A 26 ASN : amide:sc= -0.0335 X(o=-0.033,f=-0.074) USER MOD Single : A 30 GLN : amide:sc= 0.0208 X(o=0.021,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.337 X(o=-0.34,f=0.066) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 44 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0524) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.939 -2.570 -1.010 1.00 43.34 N ATOM 2 CA ARG A 1 -4.834 -3.357 -0.476 1.00 71.01 C ATOM 3 C ARG A 1 -3.492 -2.766 -0.897 1.00 63.21 C ATOM 4 O ARG A 1 -2.626 -2.507 -0.061 1.00 2.51 O ATOM 5 CB ARG A 1 -4.937 -4.807 -0.952 1.00 23.43 C ATOM 6 CG ARG A 1 -4.483 -5.822 0.085 1.00 0.12 C ATOM 7 CD ARG A 1 -2.982 -6.055 0.017 1.00 2.32 C ATOM 8 NE ARG A 1 -2.655 -7.464 -0.179 1.00 62.50 N ATOM 9 CZ ARG A 1 -1.427 -7.906 -0.429 1.00 32.45 C ATOM 10 NH1 ARG A 1 -0.416 -7.053 -0.511 1.00 40.04 N ATOM 11 NH2 ARG A 1 -1.209 -9.205 -0.595 1.00 52.43 N ATOM 0 H1 ARG A 1 -6.842 -2.991 -0.711 1.00 43.34 H new ATOM 0 H2 ARG A 1 -5.876 -1.596 -0.652 1.00 43.34 H new ATOM 0 H3 ARG A 1 -5.889 -2.561 -2.049 1.00 43.34 H new ATOM 0 HA ARG A 1 -4.896 -3.333 0.612 1.00 71.01 H new ATOM 0 HB2 ARG A 1 -5.971 -5.018 -1.226 1.00 23.43 H new ATOM 0 HB3 ARG A 1 -4.337 -4.928 -1.854 1.00 23.43 H new ATOM 0 HG2 ARG A 1 -4.753 -5.472 1.081 1.00 0.12 H new ATOM 0 HG3 ARG A 1 -5.006 -6.765 -0.074 1.00 0.12 H new ATOM 0 HD2 ARG A 1 -2.561 -5.468 -0.799 1.00 2.32 H new ATOM 0 HD3 ARG A 1 -2.518 -5.700 0.937 1.00 2.32 H new ATOM 0 HE ARG A 1 -3.411 -8.147 -0.121 1.00 62.50 H new ATOM 0 HH11 ARG A 1 -0.579 -6.054 -0.382 1.00 40.04 H new ATOM 0 HH12 ARG A 1 0.526 -7.395 -0.703 1.00 40.04 H new ATOM 0 HH21 ARG A 1 -1.984 -9.865 -0.531 1.00 52.43 H new ATOM 0 HH22 ARG A 1 -0.266 -9.543 -0.787 1.00 52.43 H new ATOM 25 N CYS A 2 -3.325 -2.557 -2.199 1.00 15.43 N ATOM 26 CA CYS A 2 -2.089 -1.998 -2.732 1.00 12.30 C ATOM 27 C CYS A 2 -2.101 -0.474 -2.649 1.00 50.14 C ATOM 28 O CYS A 2 -1.280 0.126 -1.956 1.00 32.31 O ATOM 29 CB CYS A 2 -1.890 -2.439 -4.183 1.00 64.22 C ATOM 30 SG CYS A 2 -0.144 -2.589 -4.682 1.00 2.45 S ATOM 0 H CYS A 2 -4.031 -2.767 -2.905 1.00 15.43 H new ATOM 0 HA CYS A 2 -1.261 -2.371 -2.129 1.00 12.30 H new ATOM 0 HB2 CYS A 2 -2.383 -3.400 -4.330 1.00 64.22 H new ATOM 0 HB3 CYS A 2 -2.384 -1.723 -4.840 1.00 64.22 H new ATOM 35 N GLN A 3 -3.037 0.144 -3.362 1.00 15.44 N ATOM 36 CA GLN A 3 -3.156 1.598 -3.369 1.00 63.30 C ATOM 37 C GLN A 3 -4.326 2.044 -4.239 1.00 43.34 C ATOM 38 O GLN A 3 -5.054 1.218 -4.790 1.00 23.10 O ATOM 39 CB GLN A 3 -1.859 2.233 -3.872 1.00 44.52 C ATOM 40 CG GLN A 3 -1.219 3.184 -2.873 1.00 31.33 C ATOM 41 CD GLN A 3 0.243 3.448 -3.172 1.00 42.43 C ATOM 42 OE1 GLN A 3 0.575 4.198 -4.091 1.00 13.51 O ATOM 43 NE2 GLN A 3 1.128 2.833 -2.397 1.00 34.54 N ATOM 0 H GLN A 3 -3.724 -0.339 -3.942 1.00 15.44 H new ATOM 0 HA GLN A 3 -3.341 1.928 -2.347 1.00 63.30 H new ATOM 0 HB2 GLN A 3 -1.148 1.443 -4.116 1.00 44.52 H new ATOM 0 HB3 GLN A 3 -2.064 2.774 -4.796 1.00 44.52 H new ATOM 0 HG2 GLN A 3 -1.763 4.129 -2.877 1.00 31.33 H new ATOM 0 HG3 GLN A 3 -1.311 2.767 -1.870 1.00 31.33 H new ATOM 0 HE21 GLN A 3 0.810 2.220 -1.647 1.00 34.54 H new ATOM 0 HE22 GLN A 3 2.126 2.974 -2.552 1.00 34.54 H new ATOM 52 N TYR A 4 -4.501 3.356 -4.359 1.00 22.51 N ATOM 53 CA TYR A 4 -5.584 3.912 -5.160 1.00 55.02 C ATOM 54 C TYR A 4 -5.269 3.810 -6.649 1.00 43.33 C ATOM 55 O TYR A 4 -4.342 4.450 -7.144 1.00 63.02 O ATOM 56 CB TYR A 4 -5.831 5.373 -4.778 1.00 71.44 C ATOM 57 CG TYR A 4 -6.963 6.017 -5.547 1.00 64.41 C ATOM 58 CD1 TYR A 4 -8.172 5.356 -5.724 1.00 54.30 C ATOM 59 CD2 TYR A 4 -6.822 7.285 -6.097 1.00 60.43 C ATOM 60 CE1 TYR A 4 -9.209 5.940 -6.426 1.00 41.42 C ATOM 61 CE2 TYR A 4 -7.854 7.877 -6.800 1.00 25.14 C ATOM 62 CZ TYR A 4 -9.045 7.201 -6.962 1.00 22.14 C ATOM 63 OH TYR A 4 -10.074 7.787 -7.662 1.00 33.02 O ATOM 0 H TYR A 4 -3.906 4.054 -3.911 1.00 22.51 H new ATOM 0 HA TYR A 4 -6.485 3.333 -4.958 1.00 55.02 H new ATOM 0 HB2 TYR A 4 -6.049 5.429 -3.712 1.00 71.44 H new ATOM 0 HB3 TYR A 4 -4.918 5.943 -4.947 1.00 71.44 H new ATOM 0 HD1 TYR A 4 -8.304 4.369 -5.306 1.00 54.30 H new ATOM 0 HD2 TYR A 4 -5.890 7.817 -5.973 1.00 60.43 H new ATOM 0 HE1 TYR A 4 -10.143 5.413 -6.554 1.00 41.42 H new ATOM 0 HE2 TYR A 4 -7.728 8.864 -7.220 1.00 25.14 H new ATOM 0 HH TYR A 4 -9.796 8.674 -7.971 1.00 33.02 H new ATOM 73 N GLY A 5 -6.049 3.000 -7.359 1.00 44.31 N ATOM 74 CA GLY A 5 -5.838 2.829 -8.785 1.00 23.34 C ATOM 75 C GLY A 5 -4.850 1.722 -9.096 1.00 21.15 C ATOM 76 O GLY A 5 -4.239 1.709 -10.164 1.00 24.30 O ATOM 0 H GLY A 5 -6.823 2.459 -6.972 1.00 44.31 H new ATOM 0 HA2 GLY A 5 -6.791 2.607 -9.266 1.00 23.34 H new ATOM 0 HA3 GLY A 5 -5.476 3.765 -9.210 1.00 23.34 H new ATOM 80 N TRP A 6 -4.692 0.793 -8.160 1.00 62.41 N ATOM 81 CA TRP A 6 -3.769 -0.323 -8.339 1.00 51.23 C ATOM 82 C TRP A 6 -4.297 -1.581 -7.658 1.00 3.52 C ATOM 83 O TRP A 6 -4.062 -1.797 -6.469 1.00 54.03 O ATOM 84 CB TRP A 6 -2.390 0.034 -7.781 1.00 55.44 C ATOM 85 CG TRP A 6 -1.799 1.264 -8.401 1.00 52.23 C ATOM 86 CD1 TRP A 6 -1.604 2.474 -7.797 1.00 60.55 C ATOM 87 CD2 TRP A 6 -1.328 1.404 -9.746 1.00 55.41 C ATOM 88 NE1 TRP A 6 -1.040 3.357 -8.686 1.00 52.11 N ATOM 89 CE2 TRP A 6 -0.860 2.725 -9.888 1.00 54.41 C ATOM 90 CE3 TRP A 6 -1.255 0.542 -10.843 1.00 42.34 C ATOM 91 CZ2 TRP A 6 -0.329 3.202 -11.083 1.00 65.14 C ATOM 92 CZ3 TRP A 6 -0.727 1.017 -12.029 1.00 70.21 C ATOM 93 CH2 TRP A 6 -0.269 2.336 -12.141 1.00 43.25 C ATOM 0 H TRP A 6 -5.190 0.790 -7.270 1.00 62.41 H new ATOM 0 HA TRP A 6 -3.680 -0.521 -9.407 1.00 51.23 H new ATOM 0 HB2 TRP A 6 -2.469 0.181 -6.704 1.00 55.44 H new ATOM 0 HB3 TRP A 6 -1.713 -0.805 -7.940 1.00 55.44 H new ATOM 0 HD1 TRP A 6 -1.856 2.703 -6.772 1.00 60.55 H new ATOM 0 HE1 TRP A 6 -0.795 4.326 -8.484 1.00 52.11 H new ATOM 0 HE3 TRP A 6 -1.605 -0.477 -10.766 1.00 42.34 H new ATOM 0 HZ2 TRP A 6 0.023 4.219 -11.172 1.00 65.14 H new ATOM 0 HZ3 TRP A 6 -0.667 0.360 -12.884 1.00 70.21 H new ATOM 0 HH2 TRP A 6 0.140 2.676 -13.081 1.00 43.25 H new ATOM 104 N GLN A 7 -5.009 -2.406 -8.418 1.00 51.20 N ATOM 105 CA GLN A 7 -5.570 -3.642 -7.885 1.00 43.13 C ATOM 106 C GLN A 7 -4.820 -4.856 -8.424 1.00 74.11 C ATOM 107 O GLN A 7 -3.850 -4.719 -9.168 1.00 72.51 O ATOM 108 CB GLN A 7 -7.055 -3.747 -8.238 1.00 4.45 C ATOM 109 CG GLN A 7 -7.314 -3.993 -9.715 1.00 45.41 C ATOM 110 CD GLN A 7 -8.786 -4.171 -10.028 1.00 12.31 C ATOM 111 OE1 GLN A 7 -9.642 -4.007 -9.158 1.00 3.44 O ATOM 112 NE2 GLN A 7 -9.090 -4.508 -11.276 1.00 31.13 N ATOM 0 H GLN A 7 -5.211 -2.241 -9.404 1.00 51.20 H new ATOM 0 HA GLN A 7 -5.462 -3.623 -6.800 1.00 43.13 H new ATOM 0 HB2 GLN A 7 -7.501 -4.556 -7.660 1.00 4.45 H new ATOM 0 HB3 GLN A 7 -7.557 -2.827 -7.938 1.00 4.45 H new ATOM 0 HG2 GLN A 7 -6.922 -3.156 -10.293 1.00 45.41 H new ATOM 0 HG3 GLN A 7 -6.769 -4.882 -10.032 1.00 45.41 H new ATOM 0 HE21 GLN A 7 -8.349 -4.634 -11.965 1.00 31.13 H new ATOM 0 HE22 GLN A 7 -10.065 -4.641 -11.545 1.00 31.13 H new ATOM 121 N GLY A 8 -5.278 -6.045 -8.043 1.00 25.05 N ATOM 122 CA GLY A 8 -4.638 -7.266 -8.496 1.00 71.24 C ATOM 123 C GLY A 8 -3.705 -7.853 -7.456 1.00 63.13 C ATOM 124 O GLY A 8 -3.050 -7.120 -6.714 1.00 15.32 O ATOM 0 H GLY A 8 -6.081 -6.184 -7.429 1.00 25.05 H new ATOM 0 HA2 GLY A 8 -5.402 -8.001 -8.749 1.00 71.24 H new ATOM 0 HA3 GLY A 8 -4.077 -7.062 -9.408 1.00 71.24 H new ATOM 128 N LEU A 9 -3.643 -9.179 -7.400 1.00 50.11 N ATOM 129 CA LEU A 9 -2.784 -9.865 -6.441 1.00 43.14 C ATOM 130 C LEU A 9 -1.320 -9.498 -6.663 1.00 23.14 C ATOM 131 O LEU A 9 -0.515 -9.522 -5.731 1.00 35.24 O ATOM 132 CB LEU A 9 -2.965 -11.379 -6.557 1.00 21.43 C ATOM 133 CG LEU A 9 -2.091 -12.232 -5.636 1.00 50.01 C ATOM 134 CD1 LEU A 9 -2.251 -11.792 -4.189 1.00 55.43 C ATOM 135 CD2 LEU A 9 -2.436 -13.706 -5.788 1.00 70.32 C ATOM 0 H LEU A 9 -4.177 -9.800 -8.007 1.00 50.11 H new ATOM 0 HA LEU A 9 -3.072 -9.547 -5.439 1.00 43.14 H new ATOM 0 HB2 LEU A 9 -4.010 -11.616 -6.356 1.00 21.43 H new ATOM 0 HB3 LEU A 9 -2.765 -11.671 -7.588 1.00 21.43 H new ATOM 0 HG LEU A 9 -1.049 -12.091 -5.924 1.00 50.01 H new ATOM 0 HD11 LEU A 9 -1.622 -12.410 -3.549 1.00 55.43 H new ATOM 0 HD12 LEU A 9 -1.953 -10.748 -4.091 1.00 55.43 H new ATOM 0 HD13 LEU A 9 -3.293 -11.902 -3.888 1.00 55.43 H new ATOM 0 HD21 LEU A 9 -1.804 -14.298 -5.125 1.00 70.32 H new ATOM 0 HD22 LEU A 9 -3.483 -13.863 -5.528 1.00 70.32 H new ATOM 0 HD23 LEU A 9 -2.268 -14.014 -6.820 1.00 70.32 H new ATOM 147 N TYR A 10 -0.981 -9.157 -7.901 1.00 75.10 N ATOM 148 CA TYR A 10 0.386 -8.785 -8.245 1.00 32.10 C ATOM 149 C TYR A 10 0.573 -7.273 -8.174 1.00 2.31 C ATOM 150 O TYR A 10 1.680 -6.782 -7.949 1.00 61.12 O ATOM 151 CB TYR A 10 0.736 -9.288 -9.646 1.00 63.42 C ATOM 152 CG TYR A 10 1.250 -10.710 -9.668 1.00 61.30 C ATOM 153 CD1 TYR A 10 0.612 -11.711 -8.946 1.00 74.42 C ATOM 154 CD2 TYR A 10 2.374 -11.053 -10.409 1.00 41.43 C ATOM 155 CE1 TYR A 10 1.078 -13.012 -8.962 1.00 54.24 C ATOM 156 CE2 TYR A 10 2.846 -12.351 -10.433 1.00 3.44 C ATOM 157 CZ TYR A 10 2.195 -13.326 -9.707 1.00 71.55 C ATOM 158 OH TYR A 10 2.663 -14.620 -9.727 1.00 20.31 O ATOM 0 H TYR A 10 -1.635 -9.130 -8.684 1.00 75.10 H new ATOM 0 HA TYR A 10 1.055 -9.250 -7.521 1.00 32.10 H new ATOM 0 HB2 TYR A 10 -0.149 -9.221 -10.279 1.00 63.42 H new ATOM 0 HB3 TYR A 10 1.490 -8.631 -10.081 1.00 63.42 H new ATOM 0 HD1 TYR A 10 -0.263 -11.468 -8.362 1.00 74.42 H new ATOM 0 HD2 TYR A 10 2.888 -10.291 -10.976 1.00 41.43 H new ATOM 0 HE1 TYR A 10 0.570 -13.778 -8.395 1.00 54.24 H new ATOM 0 HE2 TYR A 10 3.720 -12.601 -11.017 1.00 3.44 H new ATOM 0 HH TYR A 10 3.456 -14.672 -10.300 1.00 20.31 H new ATOM 168 N CYS A 11 -0.517 -6.538 -8.366 1.00 74.45 N ATOM 169 CA CYS A 11 -0.476 -5.082 -8.325 1.00 12.34 C ATOM 170 C CYS A 11 0.440 -4.532 -9.414 1.00 0.20 C ATOM 171 O CYS A 11 1.607 -4.229 -9.164 1.00 12.02 O ATOM 172 CB CYS A 11 0.001 -4.603 -6.952 1.00 21.40 C ATOM 173 SG CYS A 11 -0.174 -2.810 -6.687 1.00 41.54 S ATOM 0 H CYS A 11 -1.441 -6.928 -8.552 1.00 74.45 H new ATOM 0 HA CYS A 11 -1.485 -4.710 -8.502 1.00 12.34 H new ATOM 0 HB2 CYS A 11 -0.560 -5.130 -6.180 1.00 21.40 H new ATOM 0 HB3 CYS A 11 1.049 -4.877 -6.827 1.00 21.40 H new ATOM 178 N ASP A 12 -0.097 -4.406 -10.622 1.00 41.45 N ATOM 179 CA ASP A 12 0.671 -3.891 -11.750 1.00 61.14 C ATOM 180 C ASP A 12 -0.252 -3.465 -12.887 1.00 74.25 C ATOM 181 O ASP A 12 0.094 -3.588 -14.063 1.00 20.25 O ATOM 182 CB ASP A 12 1.658 -4.948 -12.247 1.00 64.23 C ATOM 183 CG ASP A 12 3.050 -4.386 -12.462 1.00 53.50 C ATOM 184 OD1 ASP A 12 3.475 -3.533 -11.656 1.00 2.35 O ATOM 185 OD2 ASP A 12 3.713 -4.797 -13.437 1.00 73.42 O ATOM 0 H ASP A 12 -1.061 -4.653 -10.846 1.00 41.45 H new ATOM 0 HA ASP A 12 1.227 -3.017 -11.410 1.00 61.14 H new ATOM 0 HB2 ASP A 12 1.706 -5.763 -11.525 1.00 64.23 H new ATOM 0 HB3 ASP A 12 1.292 -5.371 -13.182 1.00 64.23 H new ATOM 190 N LYS A 13 -1.430 -2.965 -12.530 1.00 52.33 N ATOM 191 CA LYS A 13 -2.405 -2.520 -13.519 1.00 61.14 C ATOM 192 C LYS A 13 -3.227 -1.351 -12.986 1.00 44.22 C ATOM 193 O LYS A 13 -3.509 -1.272 -11.790 1.00 54.23 O ATOM 194 CB LYS A 13 -3.332 -3.674 -13.907 1.00 32.34 C ATOM 195 CG LYS A 13 -2.887 -4.420 -15.153 1.00 31.45 C ATOM 196 CD LYS A 13 -4.000 -5.294 -15.707 1.00 11.30 C ATOM 197 CE LYS A 13 -3.897 -5.436 -17.218 1.00 1.22 C ATOM 198 NZ LYS A 13 -2.889 -6.459 -17.611 1.00 42.21 N ATOM 0 H LYS A 13 -1.733 -2.858 -11.562 1.00 52.33 H new ATOM 0 HA LYS A 13 -1.861 -2.186 -14.403 1.00 61.14 H new ATOM 0 HB2 LYS A 13 -3.392 -4.376 -13.075 1.00 32.34 H new ATOM 0 HB3 LYS A 13 -4.337 -3.283 -14.067 1.00 32.34 H new ATOM 0 HG2 LYS A 13 -2.572 -3.705 -15.913 1.00 31.45 H new ATOM 0 HG3 LYS A 13 -2.020 -5.038 -14.918 1.00 31.45 H new ATOM 0 HD2 LYS A 13 -3.955 -6.280 -15.244 1.00 11.30 H new ATOM 0 HD3 LYS A 13 -4.967 -4.863 -15.446 1.00 11.30 H new ATOM 0 HE2 LYS A 13 -4.871 -5.710 -17.624 1.00 1.22 H new ATOM 0 HE3 LYS A 13 -3.629 -4.475 -17.656 1.00 1.22 H new ATOM 0 HZ1 LYS A 13 -2.849 -6.526 -18.648 1.00 42.21 H new ATOM 0 HZ2 LYS A 13 -1.955 -6.185 -17.245 1.00 42.21 H new ATOM 0 HZ3 LYS A 13 -3.158 -7.382 -17.215 1.00 42.21 H new ATOM 212 N CYS A 14 -3.608 -0.445 -13.881 1.00 34.34 N ATOM 213 CA CYS A 14 -4.399 0.719 -13.501 1.00 3.51 C ATOM 214 C CYS A 14 -5.867 0.523 -13.866 1.00 72.10 C ATOM 215 O CYS A 14 -6.604 1.490 -14.059 1.00 51.40 O ATOM 216 CB CYS A 14 -3.855 1.976 -14.185 1.00 34.51 C ATOM 217 SG CYS A 14 -4.196 2.055 -15.973 1.00 13.13 S ATOM 0 H CYS A 14 -3.382 -0.495 -14.874 1.00 34.34 H new ATOM 0 HA CYS A 14 -4.325 0.840 -12.420 1.00 3.51 H new ATOM 0 HB2 CYS A 14 -4.286 2.854 -13.704 1.00 34.51 H new ATOM 0 HB3 CYS A 14 -2.777 2.024 -14.029 1.00 34.51 H new ATOM 222 N ILE A 15 -6.285 -0.735 -13.959 1.00 23.14 N ATOM 223 CA ILE A 15 -7.665 -1.058 -14.299 1.00 23.40 C ATOM 224 C ILE A 15 -8.103 -0.333 -15.567 1.00 3.44 C ATOM 225 O ILE A 15 -8.817 0.669 -15.523 1.00 35.12 O ATOM 226 CB ILE A 15 -8.627 -0.694 -13.153 1.00 53.34 C ATOM 227 CG1 ILE A 15 -7.923 -0.832 -11.802 1.00 62.54 C ATOM 228 CG2 ILE A 15 -9.867 -1.574 -13.203 1.00 54.32 C ATOM 229 CD1 ILE A 15 -8.827 -0.566 -10.619 1.00 41.13 C ATOM 0 H ILE A 15 -5.688 -1.547 -13.804 1.00 23.14 H new ATOM 0 HA ILE A 15 -7.705 -2.134 -14.467 1.00 23.40 H new ATOM 0 HB ILE A 15 -8.937 0.344 -13.275 1.00 53.34 H new ATOM 0 HG12 ILE A 15 -7.513 -1.838 -11.716 1.00 62.54 H new ATOM 0 HG13 ILE A 15 -7.081 -0.141 -11.768 1.00 62.54 H new ATOM 0 HG21 ILE A 15 -10.537 -1.305 -12.387 1.00 54.32 H new ATOM 0 HG22 ILE A 15 -10.378 -1.429 -14.155 1.00 54.32 H new ATOM 0 HG23 ILE A 15 -9.575 -2.620 -13.103 1.00 54.32 H new ATOM 0 HD11 ILE A 15 -8.261 -0.682 -9.695 1.00 41.13 H new ATOM 0 HD12 ILE A 15 -9.217 0.450 -10.680 1.00 41.13 H new ATOM 0 HD13 ILE A 15 -9.656 -1.274 -10.628 1.00 41.13 H new ATOM 241 N PRO A 16 -7.666 -0.849 -16.725 1.00 34.31 N ATOM 242 CA PRO A 16 -8.003 -0.268 -18.028 1.00 10.32 C ATOM 243 C PRO A 16 -9.473 -0.457 -18.384 1.00 55.34 C ATOM 244 O PRO A 16 -10.029 0.292 -19.190 1.00 24.35 O ATOM 245 CB PRO A 16 -7.113 -1.042 -19.003 1.00 25.13 C ATOM 246 CG PRO A 16 -6.850 -2.342 -18.325 1.00 31.53 C ATOM 247 CD PRO A 16 -6.811 -2.041 -16.852 1.00 72.30 C ATOM 0 HA PRO A 16 -7.842 0.810 -18.047 1.00 10.32 H new ATOM 0 HB2 PRO A 16 -7.610 -1.189 -19.962 1.00 25.13 H new ATOM 0 HB3 PRO A 16 -6.186 -0.505 -19.204 1.00 25.13 H new ATOM 0 HG2 PRO A 16 -7.631 -3.067 -18.555 1.00 31.53 H new ATOM 0 HG3 PRO A 16 -5.907 -2.773 -18.660 1.00 31.53 H new ATOM 0 HD2 PRO A 16 -7.192 -2.874 -16.261 1.00 72.30 H new ATOM 0 HD3 PRO A 16 -5.795 -1.845 -16.509 1.00 72.30 H new ATOM 255 N HIS A 17 -10.100 -1.461 -17.780 1.00 20.31 N ATOM 256 CA HIS A 17 -11.508 -1.748 -18.033 1.00 45.44 C ATOM 257 C HIS A 17 -12.347 -0.478 -17.931 1.00 52.25 C ATOM 258 O HIS A 17 -12.958 -0.029 -18.902 1.00 1.23 O ATOM 259 CB HIS A 17 -12.023 -2.794 -17.045 1.00 62.43 C ATOM 260 CG HIS A 17 -12.163 -4.162 -17.640 1.00 55.33 C ATOM 261 ND1 HIS A 17 -13.258 -4.970 -17.418 1.00 71.21 N ATOM 262 CD2 HIS A 17 -11.340 -4.862 -18.455 1.00 41.53 C ATOM 263 CE1 HIS A 17 -13.101 -6.109 -18.069 1.00 51.12 C ATOM 264 NE2 HIS A 17 -11.945 -6.068 -18.707 1.00 72.20 N ATOM 0 H HIS A 17 -9.655 -2.090 -17.111 1.00 20.31 H new ATOM 0 HA HIS A 17 -11.597 -2.142 -19.046 1.00 45.44 H new ATOM 0 HB2 HIS A 17 -11.343 -2.844 -16.195 1.00 62.43 H new ATOM 0 HB3 HIS A 17 -12.991 -2.473 -16.660 1.00 62.43 H new ATOM 0 HD2 HIS A 17 -10.385 -4.533 -18.836 1.00 41.53 H new ATOM 0 HE1 HIS A 17 -13.799 -6.933 -18.078 1.00 51.12 H new ATOM 0 HE2 HIS A 17 -11.564 -6.812 -19.292 1.00 72.20 H new ATOM 272 N PRO A 18 -12.380 0.115 -16.729 1.00 14.40 N ATOM 273 CA PRO A 18 -13.142 1.341 -16.472 1.00 10.32 C ATOM 274 C PRO A 18 -12.535 2.557 -17.164 1.00 23.14 C ATOM 275 O PRO A 18 -11.790 3.323 -16.554 1.00 24.43 O ATOM 276 CB PRO A 18 -13.062 1.496 -14.951 1.00 51.00 C ATOM 277 CG PRO A 18 -11.815 0.780 -14.562 1.00 61.14 C ATOM 278 CD PRO A 18 -11.677 -0.365 -15.528 1.00 4.41 C ATOM 0 HA PRO A 18 -14.161 1.275 -16.855 1.00 10.32 H new ATOM 0 HB2 PRO A 18 -13.022 2.546 -14.662 1.00 51.00 H new ATOM 0 HB3 PRO A 18 -13.935 1.064 -14.463 1.00 51.00 H new ATOM 0 HG2 PRO A 18 -10.951 1.443 -14.616 1.00 61.14 H new ATOM 0 HG3 PRO A 18 -11.876 0.419 -13.535 1.00 61.14 H new ATOM 0 HD2 PRO A 18 -10.631 -0.590 -15.738 1.00 4.41 H new ATOM 0 HD3 PRO A 18 -12.127 -1.277 -15.137 1.00 4.41 H new ATOM 286 N GLY A 19 -12.859 2.728 -18.442 1.00 0.43 N ATOM 287 CA GLY A 19 -12.337 3.853 -19.195 1.00 4.50 C ATOM 288 C GLY A 19 -11.526 3.418 -20.400 1.00 12.42 C ATOM 289 O GLY A 19 -10.746 4.198 -20.947 1.00 53.24 O ATOM 0 H GLY A 19 -13.474 2.108 -18.969 1.00 0.43 H new ATOM 0 HA2 GLY A 19 -13.165 4.481 -19.525 1.00 4.50 H new ATOM 0 HA3 GLY A 19 -11.714 4.465 -18.543 1.00 4.50 H new ATOM 293 N CYS A 20 -11.709 2.169 -20.814 1.00 23.13 N ATOM 294 CA CYS A 20 -10.987 1.629 -21.960 1.00 13.50 C ATOM 295 C CYS A 20 -11.445 0.207 -22.270 1.00 42.24 C ATOM 296 O CYS A 20 -12.386 -0.301 -21.661 1.00 53.32 O ATOM 297 CB CYS A 20 -9.481 1.646 -21.695 1.00 24.25 C ATOM 298 SG CYS A 20 -8.536 2.705 -22.837 1.00 22.32 S ATOM 0 H CYS A 20 -12.352 1.511 -20.373 1.00 23.13 H new ATOM 0 HA CYS A 20 -11.203 2.258 -22.824 1.00 13.50 H new ATOM 0 HB2 CYS A 20 -9.307 1.985 -20.674 1.00 24.25 H new ATOM 0 HB3 CYS A 20 -9.100 0.627 -21.762 1.00 24.25 H new ATOM 303 N VAL A 21 -10.771 -0.431 -23.222 1.00 52.34 N ATOM 304 CA VAL A 21 -11.107 -1.795 -23.613 1.00 43.44 C ATOM 305 C VAL A 21 -9.862 -2.674 -23.663 1.00 34.13 C ATOM 306 O VAL A 21 -9.838 -3.766 -23.095 1.00 31.54 O ATOM 307 CB VAL A 21 -11.802 -1.830 -24.988 1.00 5.34 C ATOM 308 CG1 VAL A 21 -12.315 -3.229 -25.291 1.00 64.11 C ATOM 309 CG2 VAL A 21 -12.934 -0.815 -25.038 1.00 21.23 C ATOM 0 H VAL A 21 -9.989 -0.025 -23.736 1.00 52.34 H new ATOM 0 HA VAL A 21 -11.792 -2.181 -22.858 1.00 43.44 H new ATOM 0 HB VAL A 21 -11.072 -1.564 -25.752 1.00 5.34 H new ATOM 0 HG11 VAL A 21 -12.803 -3.234 -26.266 1.00 64.11 H new ATOM 0 HG12 VAL A 21 -11.480 -3.929 -25.299 1.00 64.11 H new ATOM 0 HG13 VAL A 21 -13.031 -3.528 -24.525 1.00 64.11 H new ATOM 0 HG21 VAL A 21 -13.414 -0.853 -26.016 1.00 21.23 H new ATOM 0 HG22 VAL A 21 -13.666 -1.048 -24.265 1.00 21.23 H new ATOM 0 HG23 VAL A 21 -12.534 0.185 -24.869 1.00 21.23 H new ATOM 319 N HIS A 22 -8.829 -2.191 -24.345 1.00 53.33 N ATOM 320 CA HIS A 22 -7.580 -2.933 -24.468 1.00 44.41 C ATOM 321 C HIS A 22 -6.379 -1.997 -24.360 1.00 54.10 C ATOM 322 O HIS A 22 -6.535 -0.787 -24.198 1.00 33.42 O ATOM 323 CB HIS A 22 -7.537 -3.684 -25.799 1.00 22.31 C ATOM 324 CG HIS A 22 -8.761 -4.506 -26.063 1.00 11.45 C ATOM 325 ND1 HIS A 22 -9.136 -5.572 -25.273 1.00 73.11 N ATOM 326 CD2 HIS A 22 -9.699 -4.411 -27.034 1.00 45.33 C ATOM 327 CE1 HIS A 22 -10.251 -6.099 -25.749 1.00 5.31 C ATOM 328 NE2 HIS A 22 -10.613 -5.412 -26.817 1.00 41.03 N ATOM 0 H HIS A 22 -8.832 -1.289 -24.821 1.00 53.33 H new ATOM 0 HA HIS A 22 -7.532 -3.653 -23.651 1.00 44.41 H new ATOM 0 HB2 HIS A 22 -7.411 -2.965 -26.608 1.00 22.31 H new ATOM 0 HB3 HIS A 22 -6.663 -4.335 -25.811 1.00 22.31 H new ATOM 0 HD2 HIS A 22 -9.724 -3.683 -27.831 1.00 45.33 H new ATOM 0 HE1 HIS A 22 -10.776 -6.947 -25.335 1.00 5.31 H new ATOM 0 HE2 HIS A 22 -11.438 -5.595 -27.388 1.00 41.03 H new ATOM 336 N GLY A 23 -5.181 -2.566 -24.450 1.00 70.13 N ATOM 337 CA GLY A 23 -3.972 -1.768 -24.359 1.00 72.35 C ATOM 338 C GLY A 23 -3.316 -1.863 -22.996 1.00 63.45 C ATOM 339 O GLY A 23 -3.651 -2.740 -22.199 1.00 4.21 O ATOM 0 H GLY A 23 -5.026 -3.565 -24.584 1.00 70.13 H new ATOM 0 HA2 GLY A 23 -3.266 -2.095 -25.122 1.00 72.35 H new ATOM 0 HA3 GLY A 23 -4.211 -0.726 -24.572 1.00 72.35 H new ATOM 343 N ILE A 24 -2.378 -0.961 -22.729 1.00 63.11 N ATOM 344 CA ILE A 24 -1.673 -0.948 -21.453 1.00 43.04 C ATOM 345 C ILE A 24 -1.728 0.433 -20.809 1.00 20.01 C ATOM 346 O ILE A 24 -2.404 1.335 -21.305 1.00 4.10 O ATOM 347 CB ILE A 24 -0.200 -1.366 -21.620 1.00 3.21 C ATOM 348 CG1 ILE A 24 0.560 -0.321 -22.439 1.00 41.43 C ATOM 349 CG2 ILE A 24 -0.109 -2.733 -22.280 1.00 65.34 C ATOM 350 CD1 ILE A 24 2.025 -0.647 -22.626 1.00 22.51 C ATOM 0 H ILE A 24 -2.089 -0.230 -23.379 1.00 63.11 H new ATOM 0 HA ILE A 24 -2.176 -1.668 -20.807 1.00 43.04 H new ATOM 0 HB ILE A 24 0.258 -1.430 -20.633 1.00 3.21 H new ATOM 0 HG12 ILE A 24 0.090 -0.226 -23.418 1.00 41.43 H new ATOM 0 HG13 ILE A 24 0.472 0.648 -21.948 1.00 41.43 H new ATOM 0 HG21 ILE A 24 0.938 -3.014 -22.391 1.00 65.34 H new ATOM 0 HG22 ILE A 24 -0.619 -3.471 -21.661 1.00 65.34 H new ATOM 0 HG23 ILE A 24 -0.581 -2.695 -23.262 1.00 65.34 H new ATOM 0 HD11 ILE A 24 2.500 0.137 -23.216 1.00 22.51 H new ATOM 0 HD12 ILE A 24 2.510 -0.713 -21.652 1.00 22.51 H new ATOM 0 HD13 ILE A 24 2.122 -1.601 -23.145 1.00 22.51 H new ATOM 362 N CYS A 25 -1.011 0.592 -19.701 1.00 75.02 N ATOM 363 CA CYS A 25 -0.977 1.863 -18.988 1.00 43.13 C ATOM 364 C CYS A 25 0.106 1.854 -17.913 1.00 41.31 C ATOM 365 O CYS A 25 0.450 0.804 -17.373 1.00 13.05 O ATOM 366 CB CYS A 25 -2.338 2.153 -18.354 1.00 14.31 C ATOM 367 SG CYS A 25 -2.742 1.081 -16.937 1.00 53.44 S ATOM 0 H CYS A 25 -0.446 -0.144 -19.278 1.00 75.02 H new ATOM 0 HA CYS A 25 -0.745 2.649 -19.707 1.00 43.13 H new ATOM 0 HB2 CYS A 25 -2.361 3.193 -18.027 1.00 14.31 H new ATOM 0 HB3 CYS A 25 -3.112 2.041 -19.113 1.00 14.31 H new ATOM 372 N ASN A 26 0.639 3.033 -17.608 1.00 43.04 N ATOM 373 CA ASN A 26 1.683 3.162 -16.598 1.00 63.52 C ATOM 374 C ASN A 26 1.202 4.006 -15.423 1.00 14.25 C ATOM 375 O ASN A 26 1.687 3.861 -14.301 1.00 64.44 O ATOM 376 CB ASN A 26 2.939 3.787 -17.209 1.00 70.32 C ATOM 377 CG ASN A 26 3.896 4.310 -16.155 1.00 71.43 C ATOM 378 OD1 ASN A 26 4.368 3.558 -15.302 1.00 14.33 O ATOM 379 ND2 ASN A 26 4.187 5.604 -16.211 1.00 14.25 N ATOM 0 H ASN A 26 0.365 3.913 -18.046 1.00 43.04 H new ATOM 0 HA ASN A 26 1.924 2.164 -16.231 1.00 63.52 H new ATOM 0 HB2 ASN A 26 3.449 3.045 -17.823 1.00 70.32 H new ATOM 0 HB3 ASN A 26 2.650 4.604 -17.871 1.00 70.32 H new ATOM 0 HD21 ASN A 26 4.826 6.013 -15.529 1.00 14.25 H new ATOM 0 HD22 ASN A 26 3.772 6.189 -16.936 1.00 14.25 H new ATOM 386 N GLU A 27 0.243 4.888 -15.688 1.00 1.30 N ATOM 387 CA GLU A 27 -0.304 5.756 -14.652 1.00 3.14 C ATOM 388 C GLU A 27 -1.720 5.329 -14.276 1.00 3.13 C ATOM 389 O GLU A 27 -2.401 4.625 -15.021 1.00 32.21 O ATOM 390 CB GLU A 27 -0.306 7.212 -15.123 1.00 75.21 C ATOM 391 CG GLU A 27 0.875 8.019 -14.612 1.00 50.24 C ATOM 392 CD GLU A 27 1.035 9.341 -15.338 1.00 3.22 C ATOM 393 OE1 GLU A 27 0.445 9.496 -16.427 1.00 51.40 O ATOM 394 OE2 GLU A 27 1.751 10.221 -14.815 1.00 64.11 O ATOM 0 H GLU A 27 -0.171 5.020 -16.611 1.00 1.30 H new ATOM 0 HA GLU A 27 0.330 5.669 -13.769 1.00 3.14 H new ATOM 0 HB2 GLU A 27 -0.305 7.232 -16.213 1.00 75.21 H new ATOM 0 HB3 GLU A 27 -1.230 7.689 -14.796 1.00 75.21 H new ATOM 0 HG2 GLU A 27 0.748 8.207 -13.546 1.00 50.24 H new ATOM 0 HG3 GLU A 27 1.787 7.433 -14.726 1.00 50.24 H new ATOM 401 N PRO A 28 -2.174 5.765 -13.091 1.00 62.51 N ATOM 402 CA PRO A 28 -3.512 5.440 -12.589 1.00 11.15 C ATOM 403 C PRO A 28 -4.613 6.140 -13.378 1.00 72.42 C ATOM 404 O PRO A 28 -4.596 7.360 -13.537 1.00 13.34 O ATOM 405 CB PRO A 28 -3.482 5.950 -11.146 1.00 14.24 C ATOM 406 CG PRO A 28 -2.452 7.026 -11.145 1.00 51.23 C ATOM 407 CD PRO A 28 -1.416 6.608 -12.151 1.00 62.43 C ATOM 0 HA PRO A 28 -3.733 4.376 -12.676 1.00 11.15 H new ATOM 0 HB2 PRO A 28 -4.456 6.334 -10.842 1.00 14.24 H new ATOM 0 HB3 PRO A 28 -3.222 5.153 -10.450 1.00 14.24 H new ATOM 0 HG2 PRO A 28 -2.891 7.987 -11.413 1.00 51.23 H new ATOM 0 HG3 PRO A 28 -2.010 7.143 -10.155 1.00 51.23 H new ATOM 0 HD2 PRO A 28 -0.972 7.468 -12.651 1.00 62.43 H new ATOM 0 HD3 PRO A 28 -0.601 6.056 -11.683 1.00 62.43 H new ATOM 415 N TRP A 29 -5.568 5.359 -13.870 1.00 53.35 N ATOM 416 CA TRP A 29 -6.678 5.905 -14.644 1.00 11.23 C ATOM 417 C TRP A 29 -6.178 6.553 -15.930 1.00 75.13 C ATOM 418 O TRP A 29 -6.134 7.778 -16.042 1.00 33.34 O ATOM 419 CB TRP A 29 -7.453 6.928 -13.811 1.00 23.33 C ATOM 420 CG TRP A 29 -7.752 6.456 -12.420 1.00 1.52 C ATOM 421 CD1 TRP A 29 -7.549 7.147 -11.259 1.00 71.01 C ATOM 422 CD2 TRP A 29 -8.306 5.191 -12.044 1.00 61.34 C ATOM 423 NE1 TRP A 29 -7.944 6.387 -10.185 1.00 23.43 N ATOM 424 CE2 TRP A 29 -8.412 5.183 -10.640 1.00 35.32 C ATOM 425 CE3 TRP A 29 -8.724 4.064 -12.758 1.00 13.40 C ATOM 426 CZ2 TRP A 29 -8.919 4.092 -9.938 1.00 64.33 C ATOM 427 CZ3 TRP A 29 -9.226 2.982 -12.060 1.00 40.32 C ATOM 428 CH2 TRP A 29 -9.321 3.002 -10.662 1.00 45.33 C ATOM 0 H TRP A 29 -5.597 4.347 -13.747 1.00 53.35 H new ATOM 0 HA TRP A 29 -7.343 5.083 -14.908 1.00 11.23 H new ATOM 0 HB2 TRP A 29 -6.879 7.853 -13.758 1.00 23.33 H new ATOM 0 HB3 TRP A 29 -8.390 7.163 -14.317 1.00 23.33 H new ATOM 0 HD1 TRP A 29 -7.138 8.144 -11.195 1.00 71.01 H new ATOM 0 HE1 TRP A 29 -7.896 6.673 -9.207 1.00 23.43 H new ATOM 0 HE3 TRP A 29 -8.656 4.039 -13.836 1.00 13.40 H new ATOM 0 HZ2 TRP A 29 -8.992 4.106 -8.861 1.00 64.33 H new ATOM 0 HZ3 TRP A 29 -9.551 2.106 -12.601 1.00 40.32 H new ATOM 0 HH2 TRP A 29 -9.719 2.141 -10.146 1.00 45.33 H new ATOM 439 N GLN A 30 -5.804 5.723 -16.899 1.00 3.33 N ATOM 440 CA GLN A 30 -5.307 6.217 -18.177 1.00 42.44 C ATOM 441 C GLN A 30 -5.330 5.116 -19.233 1.00 11.44 C ATOM 442 O GLN A 30 -5.690 3.974 -18.946 1.00 12.44 O ATOM 443 CB GLN A 30 -3.885 6.760 -18.021 1.00 13.11 C ATOM 444 CG GLN A 30 -3.824 8.272 -17.876 1.00 42.12 C ATOM 445 CD GLN A 30 -3.035 8.933 -18.989 1.00 54.35 C ATOM 446 OE1 GLN A 30 -3.513 9.052 -20.118 1.00 63.44 O ATOM 447 NE2 GLN A 30 -1.821 9.369 -18.677 1.00 4.12 N ATOM 0 H GLN A 30 -5.836 4.706 -16.823 1.00 3.33 H new ATOM 0 HA GLN A 30 -5.962 7.024 -18.505 1.00 42.44 H new ATOM 0 HB2 GLN A 30 -3.423 6.301 -17.147 1.00 13.11 H new ATOM 0 HB3 GLN A 30 -3.294 6.462 -18.887 1.00 13.11 H new ATOM 0 HG2 GLN A 30 -4.837 8.674 -17.866 1.00 42.12 H new ATOM 0 HG3 GLN A 30 -3.372 8.523 -16.916 1.00 42.12 H new ATOM 0 HE21 GLN A 30 -1.464 9.250 -17.729 1.00 4.12 H new ATOM 0 HE22 GLN A 30 -1.245 9.823 -19.385 1.00 4.12 H new ATOM 456 N CYS A 31 -4.944 5.467 -20.455 1.00 32.01 N ATOM 457 CA CYS A 31 -4.921 4.510 -21.554 1.00 72.41 C ATOM 458 C CYS A 31 -3.678 4.702 -22.418 1.00 1.55 C ATOM 459 O CYS A 31 -3.282 5.831 -22.713 1.00 12.05 O ATOM 460 CB CYS A 31 -6.179 4.656 -22.412 1.00 53.32 C ATOM 461 SG CYS A 31 -7.712 4.132 -21.580 1.00 35.02 S ATOM 0 H CYS A 31 -4.643 6.408 -20.709 1.00 32.01 H new ATOM 0 HA CYS A 31 -4.894 3.507 -21.128 1.00 72.41 H new ATOM 0 HB2 CYS A 31 -6.281 5.698 -22.714 1.00 53.32 H new ATOM 0 HB3 CYS A 31 -6.054 4.071 -23.323 1.00 53.32 H new ATOM 466 N LEU A 32 -3.066 3.594 -22.820 1.00 32.02 N ATOM 467 CA LEU A 32 -1.868 3.640 -23.650 1.00 64.21 C ATOM 468 C LEU A 32 -1.893 2.538 -24.705 1.00 31.04 C ATOM 469 O LEU A 32 -1.666 1.367 -24.400 1.00 22.32 O ATOM 470 CB LEU A 32 -0.616 3.501 -22.782 1.00 10.35 C ATOM 471 CG LEU A 32 -0.430 4.564 -21.698 1.00 42.33 C ATOM 472 CD1 LEU A 32 0.843 4.304 -20.908 1.00 21.20 C ATOM 473 CD2 LEU A 32 -0.402 5.955 -22.315 1.00 44.22 C ATOM 0 H LEU A 32 -3.380 2.652 -22.585 1.00 32.02 H new ATOM 0 HA LEU A 32 -1.846 4.604 -24.158 1.00 64.21 H new ATOM 0 HB2 LEU A 32 -0.637 2.522 -22.303 1.00 10.35 H new ATOM 0 HB3 LEU A 32 0.258 3.518 -23.434 1.00 10.35 H new ATOM 0 HG LEU A 32 -1.276 4.509 -21.013 1.00 42.33 H new ATOM 0 HD11 LEU A 32 0.958 5.070 -20.141 1.00 21.20 H new ATOM 0 HD12 LEU A 32 0.784 3.324 -20.435 1.00 21.20 H new ATOM 0 HD13 LEU A 32 1.700 4.331 -21.580 1.00 21.20 H new ATOM 0 HD21 LEU A 32 -0.269 6.699 -21.529 1.00 44.22 H new ATOM 0 HD22 LEU A 32 0.424 6.023 -23.022 1.00 44.22 H new ATOM 0 HD23 LEU A 32 -1.341 6.141 -22.836 1.00 44.22 H new ATOM 485 N CYS A 33 -2.169 2.921 -25.947 1.00 12.14 N ATOM 486 CA CYS A 33 -2.223 1.967 -27.048 1.00 2.14 C ATOM 487 C CYS A 33 -1.415 2.468 -28.242 1.00 13.35 C ATOM 488 O CYS A 33 -1.025 3.634 -28.293 1.00 50.14 O ATOM 489 CB CYS A 33 -3.674 1.721 -27.466 1.00 65.25 C ATOM 490 SG CYS A 33 -4.610 3.240 -27.832 1.00 31.12 S ATOM 0 H CYS A 33 -2.359 3.886 -26.216 1.00 12.14 H new ATOM 0 HA CYS A 33 -1.787 1.029 -26.705 1.00 2.14 H new ATOM 0 HB2 CYS A 33 -3.683 1.080 -28.348 1.00 65.25 H new ATOM 0 HB3 CYS A 33 -4.183 1.176 -26.671 1.00 65.25 H new ATOM 495 N GLU A 34 -1.169 1.579 -29.198 1.00 74.42 N ATOM 496 CA GLU A 34 -0.408 1.931 -30.391 1.00 11.12 C ATOM 497 C GLU A 34 -1.215 2.856 -31.298 1.00 22.03 C ATOM 498 O GLU A 34 -2.379 3.152 -31.025 1.00 44.40 O ATOM 499 CB GLU A 34 -0.007 0.669 -31.158 1.00 43.50 C ATOM 500 CG GLU A 34 1.464 0.631 -31.539 1.00 32.44 C ATOM 501 CD GLU A 34 1.848 -0.652 -32.250 1.00 45.03 C ATOM 502 OE1 GLU A 34 0.947 -1.471 -32.527 1.00 25.14 O ATOM 503 OE2 GLU A 34 3.051 -0.836 -32.531 1.00 45.12 O ATOM 0 H GLU A 34 -1.485 0.610 -29.170 1.00 74.42 H new ATOM 0 HA GLU A 34 0.493 2.457 -30.074 1.00 11.12 H new ATOM 0 HB2 GLU A 34 -0.239 -0.205 -30.550 1.00 43.50 H new ATOM 0 HB3 GLU A 34 -0.610 0.597 -32.063 1.00 43.50 H new ATOM 0 HG2 GLU A 34 1.691 1.481 -32.183 1.00 32.44 H new ATOM 0 HG3 GLU A 34 2.071 0.740 -30.641 1.00 32.44 H new ATOM 510 N THR A 35 -0.588 3.310 -32.378 1.00 42.15 N ATOM 511 CA THR A 35 -1.245 4.202 -33.325 1.00 40.40 C ATOM 512 C THR A 35 -2.310 3.464 -34.127 1.00 55.45 C ATOM 513 O THR A 35 -3.272 4.067 -34.602 1.00 12.34 O ATOM 514 CB THR A 35 -0.232 4.834 -34.298 1.00 3.31 C ATOM 515 OG1 THR A 35 0.812 5.485 -33.564 1.00 72.22 O ATOM 516 CG2 THR A 35 -0.915 5.837 -35.215 1.00 11.30 C ATOM 0 H THR A 35 0.375 3.075 -32.619 1.00 42.15 H new ATOM 0 HA THR A 35 -1.716 4.992 -32.740 1.00 40.40 H new ATOM 0 HB THR A 35 0.195 4.039 -34.909 1.00 3.31 H new ATOM 0 HG1 THR A 35 1.453 5.883 -34.190 1.00 72.22 H new ATOM 0 HG21 THR A 35 -0.179 6.270 -35.893 1.00 11.30 H new ATOM 0 HG22 THR A 35 -1.689 5.333 -35.794 1.00 11.30 H new ATOM 0 HG23 THR A 35 -1.367 6.628 -34.617 1.00 11.30 H new ATOM 524 N ASN A 36 -2.133 2.156 -34.275 1.00 62.51 N ATOM 525 CA ASN A 36 -3.080 1.335 -35.021 1.00 32.13 C ATOM 526 C ASN A 36 -4.504 1.554 -34.518 1.00 3.44 C ATOM 527 O ASN A 36 -5.465 1.452 -35.280 1.00 22.31 O ATOM 528 CB ASN A 36 -2.708 -0.145 -34.903 1.00 52.41 C ATOM 529 CG ASN A 36 -1.447 -0.487 -35.673 1.00 54.22 C ATOM 530 OD1 ASN A 36 -0.524 -1.097 -35.134 1.00 43.42 O ATOM 531 ND2 ASN A 36 -1.404 -0.094 -36.941 1.00 62.10 N ATOM 0 H ASN A 36 -1.342 1.641 -33.888 1.00 62.51 H new ATOM 0 HA ASN A 36 -3.033 1.632 -36.069 1.00 32.13 H new ATOM 0 HB2 ASN A 36 -2.569 -0.399 -33.852 1.00 52.41 H new ATOM 0 HB3 ASN A 36 -3.533 -0.755 -35.272 1.00 52.41 H new ATOM 0 HD21 ASN A 36 -0.582 -0.296 -37.510 1.00 62.10 H new ATOM 0 HD22 ASN A 36 -2.193 0.409 -37.346 1.00 62.10 H new ATOM 538 N TRP A 37 -4.630 1.857 -33.231 1.00 10.32 N ATOM 539 CA TRP A 37 -5.936 2.092 -32.626 1.00 13.22 C ATOM 540 C TRP A 37 -6.390 3.530 -32.852 1.00 74.11 C ATOM 541 O TRP A 37 -7.332 3.783 -33.602 1.00 60.45 O ATOM 542 CB TRP A 37 -5.889 1.789 -31.127 1.00 70.03 C ATOM 543 CG TRP A 37 -5.281 0.456 -30.810 1.00 2.52 C ATOM 544 CD1 TRP A 37 -3.951 0.144 -30.798 1.00 13.33 C ATOM 545 CD2 TRP A 37 -5.980 -0.743 -30.461 1.00 22.25 C ATOM 546 NE1 TRP A 37 -3.782 -1.177 -30.462 1.00 22.30 N ATOM 547 CE2 TRP A 37 -5.011 -1.744 -30.249 1.00 42.53 C ATOM 548 CE3 TRP A 37 -7.330 -1.069 -30.304 1.00 25.44 C ATOM 549 CZ2 TRP A 37 -5.351 -3.045 -29.891 1.00 60.32 C ATOM 550 CZ3 TRP A 37 -7.666 -2.362 -29.948 1.00 45.24 C ATOM 551 CH2 TRP A 37 -6.680 -3.337 -29.745 1.00 1.34 C ATOM 0 H TRP A 37 -3.844 1.946 -32.587 1.00 10.32 H new ATOM 0 HA TRP A 37 -6.654 1.425 -33.102 1.00 13.22 H new ATOM 0 HB2 TRP A 37 -5.319 2.570 -30.623 1.00 70.03 H new ATOM 0 HB3 TRP A 37 -6.901 1.824 -30.724 1.00 70.03 H new ATOM 0 HD1 TRP A 37 -3.151 0.834 -31.020 1.00 13.33 H new ATOM 0 HE1 TRP A 37 -2.886 -1.658 -30.384 1.00 22.30 H new ATOM 0 HE3 TRP A 37 -8.097 -0.324 -30.458 1.00 25.44 H new ATOM 0 HZ2 TRP A 37 -4.593 -3.798 -29.734 1.00 60.32 H new ATOM 0 HZ3 TRP A 37 -8.706 -2.625 -29.824 1.00 45.24 H new ATOM 0 HH2 TRP A 37 -6.975 -4.338 -29.468 1.00 1.34 H new ATOM 562 N GLY A 38 -5.714 4.470 -32.198 1.00 34.20 N ATOM 563 CA GLY A 38 -6.064 5.871 -32.342 1.00 20.11 C ATOM 564 C GLY A 38 -7.119 6.310 -31.347 1.00 14.34 C ATOM 565 O GLY A 38 -6.975 7.343 -30.693 1.00 70.24 O ATOM 0 H GLY A 38 -4.931 4.286 -31.571 1.00 34.20 H new ATOM 0 HA2 GLY A 38 -5.170 6.481 -32.212 1.00 20.11 H new ATOM 0 HA3 GLY A 38 -6.427 6.049 -33.354 1.00 20.11 H new ATOM 569 N GLY A 39 -8.186 5.525 -31.231 1.00 60.34 N ATOM 570 CA GLY A 39 -9.255 5.856 -30.308 1.00 13.30 C ATOM 571 C GLY A 39 -8.788 5.885 -28.866 1.00 72.22 C ATOM 572 O GLY A 39 -7.806 5.232 -28.513 1.00 14.21 O ATOM 0 H GLY A 39 -8.329 4.665 -31.761 1.00 60.34 H new ATOM 0 HA2 GLY A 39 -9.670 6.829 -30.572 1.00 13.30 H new ATOM 0 HA3 GLY A 39 -10.059 5.127 -30.412 1.00 13.30 H new ATOM 576 N GLN A 40 -9.492 6.644 -28.033 1.00 30.13 N ATOM 577 CA GLN A 40 -9.142 6.756 -26.622 1.00 4.22 C ATOM 578 C GLN A 40 -9.334 5.424 -25.905 1.00 71.23 C ATOM 579 O GLN A 40 -8.501 5.017 -25.094 1.00 60.34 O ATOM 580 CB GLN A 40 -9.988 7.838 -25.949 1.00 34.23 C ATOM 581 CG GLN A 40 -9.345 8.427 -24.704 1.00 13.03 C ATOM 582 CD GLN A 40 -10.260 9.392 -23.976 1.00 2.25 C ATOM 583 OE1 GLN A 40 -11.307 9.783 -24.492 1.00 72.41 O ATOM 584 NE2 GLN A 40 -9.868 9.783 -22.768 1.00 71.14 N ATOM 0 H GLN A 40 -10.308 7.190 -28.310 1.00 30.13 H new ATOM 0 HA GLN A 40 -8.090 7.034 -26.556 1.00 4.22 H new ATOM 0 HB2 GLN A 40 -10.175 8.639 -26.665 1.00 34.23 H new ATOM 0 HB3 GLN A 40 -10.957 7.416 -25.682 1.00 34.23 H new ATOM 0 HG2 GLN A 40 -9.063 7.619 -24.028 1.00 13.03 H new ATOM 0 HG3 GLN A 40 -8.427 8.944 -24.984 1.00 13.03 H new ATOM 0 HE21 GLN A 40 -8.992 9.434 -22.378 1.00 71.14 H new ATOM 0 HE22 GLN A 40 -10.443 10.432 -22.231 1.00 71.14 H new ATOM 593 N LEU A 41 -10.437 4.749 -26.209 1.00 31.51 N ATOM 594 CA LEU A 41 -10.740 3.461 -25.594 1.00 23.15 C ATOM 595 C LEU A 41 -9.803 2.375 -26.114 1.00 0.25 C ATOM 596 O LEU A 41 -9.564 1.372 -25.441 1.00 20.12 O ATOM 597 CB LEU A 41 -12.193 3.071 -25.868 1.00 51.14 C ATOM 598 CG LEU A 41 -13.218 4.203 -25.789 1.00 32.01 C ATOM 599 CD1 LEU A 41 -14.621 3.671 -26.036 1.00 72.14 C ATOM 600 CD2 LEU A 41 -13.140 4.899 -24.438 1.00 53.10 C ATOM 0 H LEU A 41 -11.136 5.072 -26.878 1.00 31.51 H new ATOM 0 HA LEU A 41 -10.593 3.557 -24.518 1.00 23.15 H new ATOM 0 HB2 LEU A 41 -12.248 2.627 -26.862 1.00 51.14 H new ATOM 0 HB3 LEU A 41 -12.481 2.297 -25.157 1.00 51.14 H new ATOM 0 HG LEU A 41 -12.986 4.932 -26.565 1.00 32.01 H new ATOM 0 HD11 LEU A 41 -15.337 4.491 -25.976 1.00 72.14 H new ATOM 0 HD12 LEU A 41 -14.670 3.219 -27.027 1.00 72.14 H new ATOM 0 HD13 LEU A 41 -14.864 2.921 -25.283 1.00 72.14 H new ATOM 0 HD21 LEU A 41 -13.876 5.702 -24.399 1.00 53.10 H new ATOM 0 HD22 LEU A 41 -13.346 4.179 -23.646 1.00 53.10 H new ATOM 0 HD23 LEU A 41 -12.142 5.315 -24.300 1.00 53.10 H new ATOM 612 N CYS A 42 -9.273 2.583 -27.314 1.00 53.43 N ATOM 613 CA CYS A 42 -8.361 1.624 -27.925 1.00 1.21 C ATOM 614 C CYS A 42 -9.014 0.250 -28.039 1.00 65.52 C ATOM 615 O CYS A 42 -8.533 -0.727 -27.463 1.00 52.14 O ATOM 616 CB CYS A 42 -7.072 1.523 -27.107 1.00 31.52 C ATOM 617 SG CYS A 42 -6.304 3.130 -26.727 1.00 44.02 S ATOM 0 H CYS A 42 -9.460 3.408 -27.883 1.00 53.43 H new ATOM 0 HA CYS A 42 -8.120 1.976 -28.928 1.00 1.21 H new ATOM 0 HB2 CYS A 42 -7.287 1.005 -26.172 1.00 31.52 H new ATOM 0 HB3 CYS A 42 -6.355 0.910 -27.653 1.00 31.52 H new ATOM 622 N ASP A 43 -10.110 0.182 -28.786 1.00 60.21 N ATOM 623 CA ASP A 43 -10.828 -1.073 -28.978 1.00 13.33 C ATOM 624 C ASP A 43 -10.833 -1.477 -30.449 1.00 20.13 C ATOM 625 O ASP A 43 -10.349 -0.740 -31.308 1.00 24.30 O ATOM 626 CB ASP A 43 -12.264 -0.946 -28.466 1.00 72.32 C ATOM 627 CG ASP A 43 -13.159 -0.195 -29.432 1.00 60.35 C ATOM 628 OD1 ASP A 43 -13.697 -0.834 -30.360 1.00 73.05 O ATOM 629 OD2 ASP A 43 -13.320 1.031 -29.261 1.00 52.43 O ATOM 0 H ASP A 43 -10.521 0.981 -29.269 1.00 60.21 H new ATOM 0 HA ASP A 43 -10.314 -1.848 -28.409 1.00 13.33 H new ATOM 0 HB2 ASP A 43 -12.674 -1.941 -28.294 1.00 72.32 H new ATOM 0 HB3 ASP A 43 -12.260 -0.432 -27.505 1.00 72.32 H new ATOM 634 N LYS A 44 -11.382 -2.653 -30.732 1.00 34.21 N ATOM 635 CA LYS A 44 -11.451 -3.157 -32.098 1.00 61.05 C ATOM 636 C LYS A 44 -12.227 -2.197 -32.994 1.00 42.41 C ATOM 637 O LYS A 44 -12.510 -2.504 -34.152 1.00 64.04 O ATOM 638 CB LYS A 44 -12.110 -4.538 -32.122 1.00 64.23 C ATOM 639 CG LYS A 44 -13.496 -4.562 -31.502 1.00 41.41 C ATOM 640 CD LYS A 44 -13.910 -5.972 -31.116 1.00 54.33 C ATOM 641 CE LYS A 44 -14.949 -6.530 -32.077 1.00 12.21 C ATOM 642 NZ LYS A 44 -16.275 -5.875 -31.902 1.00 50.40 N ATOM 0 H LYS A 44 -11.786 -3.276 -30.032 1.00 34.21 H new ATOM 0 HA LYS A 44 -10.433 -3.240 -32.479 1.00 61.05 H new ATOM 0 HB2 LYS A 44 -12.177 -4.881 -33.154 1.00 64.23 H new ATOM 0 HB3 LYS A 44 -11.472 -5.245 -31.592 1.00 64.23 H new ATOM 0 HG2 LYS A 44 -13.512 -3.923 -30.619 1.00 41.41 H new ATOM 0 HG3 LYS A 44 -14.218 -4.150 -32.207 1.00 41.41 H new ATOM 0 HD2 LYS A 44 -13.034 -6.621 -31.109 1.00 54.33 H new ATOM 0 HD3 LYS A 44 -14.313 -5.970 -30.103 1.00 54.33 H new ATOM 0 HE2 LYS A 44 -14.607 -6.390 -33.103 1.00 12.21 H new ATOM 0 HE3 LYS A 44 -15.051 -7.604 -31.919 1.00 12.21 H new ATOM 0 HZ1 LYS A 44 -17.004 -6.431 -32.393 1.00 50.40 H new ATOM 0 HZ2 LYS A 44 -16.505 -5.821 -30.889 1.00 50.40 H new ATOM 0 HZ3 LYS A 44 -16.243 -4.915 -32.301 1.00 50.40 H new TER 656 LYS A 44