USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 451 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 ALA N :NH3+ -105:sc= 0.0862 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.877 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0195 USER MOD Single : A 12 THR OG1 : rot -37:sc= 0.564 USER MOD Single : A 15 SER OG : rot -50:sc= 0.105 USER MOD Single : A 17 SER OG : rot 164:sc= 1.36 USER MOD Single : A 23 SER OG : rot 16:sc= 0.946 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0861 USER MOD Single : B 102 THR OG1 : rot 180:sc= 0 USER MOD Single : B 104 TYR OH : rot 180:sc= 0 USER MOD Single : B 107 THR OG1 : rot 180:sc= 0.00486 USER MOD Single : B 115 SER OG : rot -51:sc= 0.222 USER MOD Single : B 117 SER OG : rot 166:sc= 1.36 USER MOD Single : B 123 SER OG : rot 11:sc= 0.873 USER MOD Single : B 127 TYR OH : rot 180:sc= 0.0205 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.301 -1.276 5.226 1.00 2.51 N ATOM 2 CA ALA A 1 -10.798 -1.290 3.856 1.00 34.21 C ATOM 3 C ALA A 1 -9.791 -2.398 3.730 1.00 72.41 C ATOM 4 O ALA A 1 -9.108 -2.711 4.693 1.00 42.33 O ATOM 5 CB ALA A 1 -10.136 0.052 3.525 1.00 74.34 C ATOM 0 H1 ALA A 1 -12.261 -1.676 5.247 1.00 2.51 H new ATOM 0 H2 ALA A 1 -10.675 -1.845 5.831 1.00 2.51 H new ATOM 0 H3 ALA A 1 -11.325 -0.297 5.577 1.00 2.51 H new ATOM 0 HA ALA A 1 -11.622 -1.451 3.161 1.00 34.21 H new ATOM 0 HB1 ALA A 1 -9.764 0.031 2.501 1.00 74.34 H new ATOM 0 HB2 ALA A 1 -10.867 0.854 3.630 1.00 74.34 H new ATOM 0 HB3 ALA A 1 -9.306 0.227 4.209 1.00 74.34 H new ATOM 13 N THR A 2 -9.703 -3.015 2.581 1.00 75.24 N ATOM 14 CA THR A 2 -8.689 -4.008 2.382 1.00 24.24 C ATOM 15 C THR A 2 -7.816 -3.584 1.235 1.00 5.23 C ATOM 16 O THR A 2 -8.250 -3.576 0.077 1.00 31.33 O ATOM 17 CB THR A 2 -9.293 -5.401 2.096 1.00 10.35 C ATOM 18 OG1 THR A 2 -10.121 -5.801 3.197 1.00 4.42 O ATOM 19 CG2 THR A 2 -8.195 -6.444 1.891 1.00 51.31 C ATOM 0 H THR A 2 -10.313 -2.849 1.781 1.00 75.24 H new ATOM 0 HA THR A 2 -8.104 -4.091 3.298 1.00 24.24 H new ATOM 0 HB THR A 2 -9.886 -5.334 1.184 1.00 10.35 H new ATOM 0 HG1 THR A 2 -10.505 -6.684 3.014 1.00 4.42 H new ATOM 0 HG21 THR A 2 -8.648 -7.415 1.691 1.00 51.31 H new ATOM 0 HG22 THR A 2 -7.571 -6.154 1.046 1.00 51.31 H new ATOM 0 HG23 THR A 2 -7.581 -6.508 2.790 1.00 51.31 H new ATOM 27 N CYS A 3 -6.603 -3.250 1.544 1.00 0.14 N ATOM 28 CA CYS A 3 -5.661 -2.804 0.561 1.00 31.33 C ATOM 29 C CYS A 3 -4.460 -3.704 0.707 1.00 55.03 C ATOM 30 O CYS A 3 -4.260 -4.283 1.772 1.00 22.51 O ATOM 31 CB CYS A 3 -5.220 -1.342 0.824 1.00 12.44 C ATOM 32 SG CYS A 3 -6.537 -0.033 1.031 1.00 10.53 S ATOM 0 H CYS A 3 -6.233 -3.279 2.494 1.00 0.14 H new ATOM 0 HA CYS A 3 -6.104 -2.841 -0.434 1.00 31.33 H new ATOM 0 HB2 CYS A 3 -4.606 -1.339 1.724 1.00 12.44 H new ATOM 0 HB3 CYS A 3 -4.577 -1.037 -0.002 1.00 12.44 H new ATOM 37 N TYR A 4 -3.670 -3.825 -0.316 1.00 41.11 N ATOM 38 CA TYR A 4 -2.515 -4.682 -0.264 1.00 2.12 C ATOM 39 C TYR A 4 -1.460 -4.199 -1.214 1.00 51.03 C ATOM 40 O TYR A 4 -1.772 -3.618 -2.270 1.00 22.42 O ATOM 41 CB TYR A 4 -2.878 -6.165 -0.501 1.00 74.51 C ATOM 42 CG TYR A 4 -3.699 -6.436 -1.743 1.00 14.54 C ATOM 43 CD1 TYR A 4 -3.102 -6.572 -2.987 1.00 51.24 C ATOM 44 CD2 TYR A 4 -5.081 -6.563 -1.660 1.00 4.05 C ATOM 45 CE1 TYR A 4 -3.855 -6.825 -4.107 1.00 2.22 C ATOM 46 CE2 TYR A 4 -5.842 -6.816 -2.777 1.00 52.45 C ATOM 47 CZ TYR A 4 -5.230 -6.947 -3.996 1.00 22.21 C ATOM 48 OH TYR A 4 -5.992 -7.199 -5.112 1.00 74.45 O ATOM 0 H TYR A 4 -3.801 -3.340 -1.204 1.00 41.11 H new ATOM 0 HA TYR A 4 -2.106 -4.630 0.745 1.00 2.12 H new ATOM 0 HB2 TYR A 4 -1.956 -6.743 -0.561 1.00 74.51 H new ATOM 0 HB3 TYR A 4 -3.428 -6.531 0.366 1.00 74.51 H new ATOM 0 HD1 TYR A 4 -2.030 -6.478 -3.076 1.00 51.24 H new ATOM 0 HD2 TYR A 4 -5.566 -6.461 -0.700 1.00 4.05 H new ATOM 0 HE1 TYR A 4 -3.377 -6.928 -5.070 1.00 2.22 H new ATOM 0 HE2 TYR A 4 -6.915 -6.911 -2.694 1.00 52.45 H new ATOM 0 HH TYR A 4 -6.937 -7.256 -4.857 1.00 74.45 H new ATOM 58 N CYS A 5 -0.234 -4.414 -0.841 1.00 51.01 N ATOM 59 CA CYS A 5 0.881 -3.980 -1.617 1.00 52.11 C ATOM 60 C CYS A 5 1.207 -5.054 -2.655 1.00 24.13 C ATOM 61 O CYS A 5 1.756 -6.119 -2.319 1.00 44.23 O ATOM 62 CB CYS A 5 2.088 -3.745 -0.694 1.00 72.35 C ATOM 63 SG CYS A 5 1.724 -2.698 0.753 1.00 34.00 S ATOM 0 H CYS A 5 0.019 -4.900 0.019 1.00 51.01 H new ATOM 0 HA CYS A 5 0.644 -3.046 -2.126 1.00 52.11 H new ATOM 0 HB2 CYS A 5 2.460 -4.709 -0.347 1.00 72.35 H new ATOM 0 HB3 CYS A 5 2.889 -3.283 -1.271 1.00 72.35 H new ATOM 68 N ARG A 6 0.822 -4.816 -3.888 1.00 41.14 N ATOM 69 CA ARG A 6 1.081 -5.761 -4.961 1.00 41.33 C ATOM 70 C ARG A 6 2.386 -5.449 -5.649 1.00 14.40 C ATOM 71 O ARG A 6 2.757 -4.279 -5.812 1.00 73.44 O ATOM 72 CB ARG A 6 -0.061 -5.813 -5.992 1.00 52.22 C ATOM 73 CG ARG A 6 -0.503 -4.457 -6.485 1.00 71.43 C ATOM 74 CD ARG A 6 -1.338 -4.537 -7.732 1.00 54.12 C ATOM 75 NE ARG A 6 -1.964 -3.239 -8.085 1.00 10.23 N ATOM 76 CZ ARG A 6 -2.065 -2.731 -9.327 1.00 50.01 C ATOM 77 NH1 ARG A 6 -1.331 -3.210 -10.309 1.00 45.23 N ATOM 78 NH2 ARG A 6 -2.844 -1.686 -9.556 1.00 61.02 N ATOM 0 H ARG A 6 0.326 -3.973 -4.178 1.00 41.14 H new ATOM 0 HA ARG A 6 1.146 -6.745 -4.498 1.00 41.33 H new ATOM 0 HB2 ARG A 6 0.260 -6.412 -6.845 1.00 52.22 H new ATOM 0 HB3 ARG A 6 -0.916 -6.323 -5.547 1.00 52.22 H new ATOM 0 HG2 ARG A 6 -1.074 -3.959 -5.702 1.00 71.43 H new ATOM 0 HG3 ARG A 6 0.375 -3.842 -6.680 1.00 71.43 H new ATOM 0 HD2 ARG A 6 -0.715 -4.873 -8.561 1.00 54.12 H new ATOM 0 HD3 ARG A 6 -2.117 -5.287 -7.595 1.00 54.12 H new ATOM 0 HE ARG A 6 -2.351 -2.684 -7.321 1.00 10.23 H new ATOM 0 HH11 ARG A 6 -0.678 -3.973 -10.132 1.00 45.23 H new ATOM 0 HH12 ARG A 6 -1.415 -2.818 -11.247 1.00 45.23 H new ATOM 0 HH21 ARG A 6 -3.369 -1.264 -8.790 1.00 61.02 H new ATOM 0 HH22 ARG A 6 -2.919 -1.303 -10.498 1.00 61.02 H new ATOM 92 N THR A 7 3.057 -6.480 -6.063 1.00 1.22 N ATOM 93 CA THR A 7 4.338 -6.379 -6.706 1.00 30.42 C ATOM 94 C THR A 7 4.179 -6.408 -8.233 1.00 4.11 C ATOM 95 O THR A 7 5.151 -6.532 -8.984 1.00 20.12 O ATOM 96 CB THR A 7 5.218 -7.547 -6.227 1.00 11.23 C ATOM 97 OG1 THR A 7 4.502 -8.780 -6.409 1.00 40.42 O ATOM 98 CG2 THR A 7 5.539 -7.386 -4.752 1.00 52.23 C ATOM 0 H THR A 7 2.724 -7.439 -5.962 1.00 1.22 H new ATOM 0 HA THR A 7 4.810 -5.432 -6.443 1.00 30.42 H new ATOM 0 HB THR A 7 6.144 -7.555 -6.802 1.00 11.23 H new ATOM 0 HG1 THR A 7 5.058 -9.529 -6.107 1.00 40.42 H new ATOM 0 HG21 THR A 7 6.162 -8.217 -4.422 1.00 52.23 H new ATOM 0 HG22 THR A 7 6.073 -6.448 -4.596 1.00 52.23 H new ATOM 0 HG23 THR A 7 4.613 -7.376 -4.177 1.00 52.23 H new ATOM 106 N GLY A 8 2.957 -6.241 -8.674 1.00 5.10 N ATOM 107 CA GLY A 8 2.643 -6.298 -10.055 1.00 30.13 C ATOM 108 C GLY A 8 1.237 -5.856 -10.269 1.00 44.24 C ATOM 109 O GLY A 8 0.915 -4.688 -10.037 1.00 44.11 O ATOM 0 H GLY A 8 2.156 -6.061 -8.069 1.00 5.10 H new ATOM 0 HA2 GLY A 8 3.324 -5.661 -10.619 1.00 30.13 H new ATOM 0 HA3 GLY A 8 2.775 -7.314 -10.426 1.00 30.13 H new ATOM 113 N ARG A 9 0.385 -6.766 -10.652 1.00 32.21 N ATOM 114 CA ARG A 9 -0.998 -6.446 -10.891 1.00 55.43 C ATOM 115 C ARG A 9 -1.872 -7.108 -9.829 1.00 0.42 C ATOM 116 O ARG A 9 -1.377 -7.785 -8.943 1.00 14.41 O ATOM 117 CB ARG A 9 -1.463 -6.922 -12.268 1.00 10.12 C ATOM 118 CG ARG A 9 -1.450 -8.422 -12.414 1.00 40.32 C ATOM 119 CD ARG A 9 -2.126 -8.872 -13.680 1.00 22.44 C ATOM 120 NE ARG A 9 -2.234 -10.322 -13.712 1.00 62.25 N ATOM 121 CZ ARG A 9 -3.365 -11.002 -13.921 1.00 62.33 C ATOM 122 NH1 ARG A 9 -4.508 -10.358 -14.147 1.00 1.53 N ATOM 123 NH2 ARG A 9 -3.350 -12.321 -13.886 1.00 1.31 N ATOM 0 H ARG A 9 0.626 -7.745 -10.807 1.00 32.21 H new ATOM 0 HA ARG A 9 -1.092 -5.361 -10.848 1.00 55.43 H new ATOM 0 HB2 ARG A 9 -2.473 -6.555 -12.450 1.00 10.12 H new ATOM 0 HB3 ARG A 9 -0.822 -6.484 -13.032 1.00 10.12 H new ATOM 0 HG2 ARG A 9 -0.420 -8.778 -12.407 1.00 40.32 H new ATOM 0 HG3 ARG A 9 -1.949 -8.874 -11.557 1.00 40.32 H new ATOM 0 HD2 ARG A 9 -3.118 -8.426 -13.748 1.00 22.44 H new ATOM 0 HD3 ARG A 9 -1.561 -8.524 -14.545 1.00 22.44 H new ATOM 0 HE ARG A 9 -1.381 -10.861 -13.564 1.00 62.25 H new ATOM 0 HH11 ARG A 9 -4.525 -9.338 -14.162 1.00 1.53 H new ATOM 0 HH12 ARG A 9 -5.367 -10.884 -14.306 1.00 1.53 H new ATOM 0 HH21 ARG A 9 -2.478 -12.816 -13.700 1.00 1.31 H new ATOM 0 HH22 ARG A 9 -4.210 -12.845 -14.045 1.00 1.31 H new ATOM 137 N CYS A 10 -3.152 -6.877 -9.909 1.00 42.04 N ATOM 138 CA CYS A 10 -4.104 -7.521 -9.051 1.00 44.53 C ATOM 139 C CYS A 10 -5.370 -7.777 -9.833 1.00 50.20 C ATOM 140 O CYS A 10 -5.545 -7.198 -10.909 1.00 51.23 O ATOM 141 CB CYS A 10 -4.366 -6.699 -7.768 1.00 63.14 C ATOM 142 SG CYS A 10 -4.792 -4.952 -8.017 1.00 31.20 S ATOM 0 H CYS A 10 -3.567 -6.230 -10.579 1.00 42.04 H new ATOM 0 HA CYS A 10 -3.699 -8.475 -8.714 1.00 44.53 H new ATOM 0 HB2 CYS A 10 -5.175 -7.175 -7.214 1.00 63.14 H new ATOM 0 HB3 CYS A 10 -3.477 -6.750 -7.140 1.00 63.14 H new ATOM 147 N ALA A 11 -6.260 -8.618 -9.305 1.00 11.43 N ATOM 148 CA ALA A 11 -7.538 -8.982 -9.967 1.00 63.44 C ATOM 149 C ALA A 11 -8.565 -7.839 -9.862 1.00 10.22 C ATOM 150 O ALA A 11 -9.784 -8.052 -9.876 1.00 63.20 O ATOM 151 CB ALA A 11 -8.089 -10.253 -9.338 1.00 70.14 C ATOM 0 H ALA A 11 -6.125 -9.074 -8.403 1.00 11.43 H new ATOM 0 HA ALA A 11 -7.346 -9.155 -11.026 1.00 63.44 H new ATOM 0 HB1 ALA A 11 -9.027 -10.522 -9.823 1.00 70.14 H new ATOM 0 HB2 ALA A 11 -7.370 -11.063 -9.465 1.00 70.14 H new ATOM 0 HB3 ALA A 11 -8.265 -10.086 -8.275 1.00 70.14 H new ATOM 157 N THR A 12 -8.052 -6.655 -9.814 1.00 40.13 N ATOM 158 CA THR A 12 -8.785 -5.439 -9.722 1.00 60.54 C ATOM 159 C THR A 12 -7.855 -4.333 -10.250 1.00 1.35 C ATOM 160 O THR A 12 -7.784 -3.223 -9.712 1.00 51.02 O ATOM 161 CB THR A 12 -9.231 -5.174 -8.235 1.00 55.33 C ATOM 162 OG1 THR A 12 -9.886 -3.906 -8.115 1.00 51.23 O ATOM 163 CG2 THR A 12 -8.057 -5.248 -7.265 1.00 41.13 C ATOM 0 H THR A 12 -7.044 -6.503 -9.840 1.00 40.13 H new ATOM 0 HA THR A 12 -9.702 -5.475 -10.310 1.00 60.54 H new ATOM 0 HB THR A 12 -9.935 -5.963 -7.970 1.00 55.33 H new ATOM 0 HG1 THR A 12 -9.455 -3.257 -8.710 1.00 51.23 H new ATOM 0 HG21 THR A 12 -8.410 -5.059 -6.251 1.00 41.13 H new ATOM 0 HG22 THR A 12 -7.607 -6.240 -7.314 1.00 41.13 H new ATOM 0 HG23 THR A 12 -7.313 -4.498 -7.536 1.00 41.13 H new ATOM 171 N ARG A 13 -7.155 -4.657 -11.338 1.00 74.43 N ATOM 172 CA ARG A 13 -6.202 -3.754 -11.960 1.00 22.21 C ATOM 173 C ARG A 13 -6.888 -2.449 -12.385 1.00 62.21 C ATOM 174 O ARG A 13 -8.094 -2.433 -12.662 1.00 23.13 O ATOM 175 CB ARG A 13 -5.514 -4.434 -13.149 1.00 70.00 C ATOM 176 CG ARG A 13 -4.366 -3.625 -13.732 1.00 2.50 C ATOM 177 CD ARG A 13 -3.601 -4.403 -14.767 1.00 12.43 C ATOM 178 NE ARG A 13 -4.395 -4.723 -15.962 1.00 23.13 N ATOM 179 CZ ARG A 13 -4.088 -5.687 -16.848 1.00 2.14 C ATOM 180 NH1 ARG A 13 -3.003 -6.429 -16.676 1.00 1.34 N ATOM 181 NH2 ARG A 13 -4.863 -5.899 -17.906 1.00 23.22 N ATOM 0 H ARG A 13 -7.238 -5.558 -11.810 1.00 74.43 H new ATOM 0 HA ARG A 13 -5.435 -3.502 -11.228 1.00 22.21 H new ATOM 0 HB2 ARG A 13 -5.138 -5.407 -12.833 1.00 70.00 H new ATOM 0 HB3 ARG A 13 -6.252 -4.616 -13.930 1.00 70.00 H new ATOM 0 HG2 ARG A 13 -4.756 -2.711 -14.180 1.00 2.50 H new ATOM 0 HG3 ARG A 13 -3.690 -3.324 -12.931 1.00 2.50 H new ATOM 0 HD2 ARG A 13 -2.723 -3.830 -15.066 1.00 12.43 H new ATOM 0 HD3 ARG A 13 -3.240 -5.330 -14.321 1.00 12.43 H new ATOM 0 HE ARG A 13 -5.239 -4.175 -16.131 1.00 23.13 H new ATOM 0 HH11 ARG A 13 -2.399 -6.269 -15.870 1.00 1.34 H new ATOM 0 HH12 ARG A 13 -2.773 -7.159 -17.350 1.00 1.34 H new ATOM 0 HH21 ARG A 13 -5.696 -5.329 -18.050 1.00 23.22 H new ATOM 0 HH22 ARG A 13 -4.625 -6.632 -18.574 1.00 23.22 H new ATOM 195 N GLU A 14 -6.113 -1.364 -12.384 1.00 72.34 N ATOM 196 CA GLU A 14 -6.576 -0.007 -12.696 1.00 32.02 C ATOM 197 C GLU A 14 -7.315 0.631 -11.535 1.00 71.21 C ATOM 198 O GLU A 14 -7.771 1.766 -11.607 1.00 13.53 O ATOM 199 CB GLU A 14 -7.322 0.097 -14.029 1.00 25.14 C ATOM 200 CG GLU A 14 -6.448 -0.285 -15.209 1.00 4.50 C ATOM 201 CD GLU A 14 -5.179 0.533 -15.248 1.00 3.52 C ATOM 202 OE1 GLU A 14 -5.198 1.636 -15.817 1.00 32.44 O ATOM 203 OE2 GLU A 14 -4.146 0.087 -14.687 1.00 32.12 O ATOM 0 H GLU A 14 -5.119 -1.403 -12.160 1.00 72.34 H new ATOM 0 HA GLU A 14 -5.675 0.589 -12.843 1.00 32.02 H new ATOM 0 HB2 GLU A 14 -8.198 -0.551 -14.004 1.00 25.14 H new ATOM 0 HB3 GLU A 14 -7.683 1.117 -14.162 1.00 25.14 H new ATOM 0 HG2 GLU A 14 -6.197 -1.344 -15.149 1.00 4.50 H new ATOM 0 HG3 GLU A 14 -7.003 -0.141 -16.136 1.00 4.50 H new ATOM 210 N SER A 15 -7.393 -0.103 -10.456 1.00 1.42 N ATOM 211 CA SER A 15 -7.895 0.402 -9.212 1.00 71.32 C ATOM 212 C SER A 15 -6.659 0.651 -8.336 1.00 42.24 C ATOM 213 O SER A 15 -6.648 0.422 -7.121 1.00 53.31 O ATOM 214 CB SER A 15 -8.828 -0.638 -8.580 1.00 64.22 C ATOM 215 OG SER A 15 -9.498 -0.134 -7.439 1.00 51.45 O ATOM 0 H SER A 15 -7.105 -1.081 -10.420 1.00 1.42 H new ATOM 0 HA SER A 15 -8.472 1.319 -9.333 1.00 71.32 H new ATOM 0 HB2 SER A 15 -9.563 -0.960 -9.318 1.00 64.22 H new ATOM 0 HB3 SER A 15 -8.250 -1.519 -8.300 1.00 64.22 H new ATOM 0 HG SER A 15 -8.846 0.272 -6.830 1.00 51.45 H new ATOM 221 N LEU A 16 -5.616 1.144 -8.992 1.00 64.40 N ATOM 222 CA LEU A 16 -4.367 1.437 -8.360 1.00 53.14 C ATOM 223 C LEU A 16 -4.546 2.758 -7.646 1.00 72.05 C ATOM 224 O LEU A 16 -4.846 3.779 -8.254 1.00 44.34 O ATOM 225 CB LEU A 16 -3.239 1.467 -9.438 1.00 0.24 C ATOM 226 CG LEU A 16 -1.750 1.590 -9.009 1.00 0.43 C ATOM 227 CD1 LEU A 16 -0.894 1.510 -10.241 1.00 71.33 C ATOM 228 CD2 LEU A 16 -1.491 2.901 -8.326 1.00 31.55 C ATOM 0 H LEU A 16 -5.629 1.349 -9.991 1.00 64.40 H new ATOM 0 HA LEU A 16 -4.071 0.680 -7.633 1.00 53.14 H new ATOM 0 HB2 LEU A 16 -3.331 0.555 -10.027 1.00 0.24 H new ATOM 0 HB3 LEU A 16 -3.453 2.301 -10.106 1.00 0.24 H new ATOM 0 HG LEU A 16 -1.516 0.785 -8.313 1.00 0.43 H new ATOM 0 HD11 LEU A 16 0.156 1.594 -9.961 1.00 71.33 H new ATOM 0 HD12 LEU A 16 -1.061 0.555 -10.739 1.00 71.33 H new ATOM 0 HD13 LEU A 16 -1.155 2.323 -10.919 1.00 71.33 H new ATOM 0 HD21 LEU A 16 -0.442 2.960 -8.037 1.00 31.55 H new ATOM 0 HD22 LEU A 16 -1.726 3.719 -9.007 1.00 31.55 H new ATOM 0 HD23 LEU A 16 -2.117 2.978 -7.437 1.00 31.55 H new ATOM 240 N SER A 17 -4.378 2.714 -6.385 1.00 51.23 N ATOM 241 CA SER A 17 -4.650 3.819 -5.534 1.00 61.13 C ATOM 242 C SER A 17 -3.382 4.498 -5.023 1.00 60.25 C ATOM 243 O SER A 17 -3.438 5.595 -4.454 1.00 11.40 O ATOM 244 CB SER A 17 -5.511 3.314 -4.400 1.00 61.45 C ATOM 245 OG SER A 17 -4.932 2.156 -3.811 1.00 11.53 O ATOM 0 H SER A 17 -4.038 1.888 -5.893 1.00 51.23 H new ATOM 0 HA SER A 17 -5.174 4.591 -6.097 1.00 61.13 H new ATOM 0 HB2 SER A 17 -5.625 4.094 -3.647 1.00 61.45 H new ATOM 0 HB3 SER A 17 -6.509 3.080 -4.770 1.00 61.45 H new ATOM 0 HG SER A 17 -5.350 1.988 -2.941 1.00 11.53 H new ATOM 251 N GLY A 18 -2.255 3.852 -5.212 1.00 41.41 N ATOM 252 CA GLY A 18 -1.003 4.407 -4.781 1.00 52.40 C ATOM 253 C GLY A 18 0.152 3.545 -5.200 1.00 35.41 C ATOM 254 O GLY A 18 -0.049 2.390 -5.574 1.00 20.33 O ATOM 0 H GLY A 18 -2.184 2.940 -5.663 1.00 41.41 H new ATOM 0 HA2 GLY A 18 -0.883 5.406 -5.199 1.00 52.40 H new ATOM 0 HA3 GLY A 18 -1.005 4.513 -3.696 1.00 52.40 H new ATOM 258 N VAL A 19 1.337 4.093 -5.161 1.00 12.23 N ATOM 259 CA VAL A 19 2.549 3.367 -5.500 1.00 41.10 C ATOM 260 C VAL A 19 3.668 3.717 -4.571 1.00 41.44 C ATOM 261 O VAL A 19 3.756 4.849 -4.072 1.00 53.22 O ATOM 262 CB VAL A 19 3.064 3.583 -6.963 1.00 51.50 C ATOM 263 CG1 VAL A 19 2.214 2.873 -7.973 1.00 42.31 C ATOM 264 CG2 VAL A 19 3.145 5.060 -7.300 1.00 75.04 C ATOM 0 H VAL A 19 1.498 5.064 -4.892 1.00 12.23 H new ATOM 0 HA VAL A 19 2.258 2.321 -5.404 1.00 41.10 H new ATOM 0 HB VAL A 19 4.065 3.153 -7.008 1.00 51.50 H new ATOM 0 HG11 VAL A 19 2.610 3.052 -8.972 1.00 42.31 H new ATOM 0 HG12 VAL A 19 2.221 1.803 -7.766 1.00 42.31 H new ATOM 0 HG13 VAL A 19 1.192 3.247 -7.916 1.00 42.31 H new ATOM 0 HG21 VAL A 19 3.505 5.181 -8.322 1.00 75.04 H new ATOM 0 HG22 VAL A 19 2.156 5.509 -7.209 1.00 75.04 H new ATOM 0 HG23 VAL A 19 3.832 5.553 -6.612 1.00 75.04 H new ATOM 274 N CYS A 20 4.495 2.760 -4.345 1.00 64.22 N ATOM 275 CA CYS A 20 5.683 2.915 -3.575 1.00 43.25 C ATOM 276 C CYS A 20 6.754 1.999 -4.129 1.00 3.03 C ATOM 277 O CYS A 20 6.575 0.804 -4.197 1.00 55.33 O ATOM 278 CB CYS A 20 5.414 2.661 -2.062 1.00 25.23 C ATOM 279 SG CYS A 20 4.529 1.123 -1.653 1.00 33.22 S ATOM 0 H CYS A 20 4.361 1.814 -4.702 1.00 64.22 H new ATOM 0 HA CYS A 20 6.035 3.944 -3.651 1.00 43.25 H new ATOM 0 HB2 CYS A 20 6.371 2.656 -1.540 1.00 25.23 H new ATOM 0 HB3 CYS A 20 4.841 3.501 -1.670 1.00 25.23 H new ATOM 284 N GLU A 21 7.848 2.550 -4.562 1.00 52.34 N ATOM 285 CA GLU A 21 8.898 1.725 -5.079 1.00 74.45 C ATOM 286 C GLU A 21 9.878 1.523 -3.975 1.00 42.33 C ATOM 287 O GLU A 21 10.578 2.449 -3.570 1.00 64.33 O ATOM 288 CB GLU A 21 9.583 2.354 -6.292 1.00 72.34 C ATOM 289 CG GLU A 21 10.633 1.439 -6.920 1.00 44.21 C ATOM 290 CD GLU A 21 11.390 2.074 -8.064 1.00 75.23 C ATOM 291 OE1 GLU A 21 10.838 2.185 -9.172 1.00 60.42 O ATOM 292 OE2 GLU A 21 12.555 2.477 -7.871 1.00 41.24 O ATOM 0 H GLU A 21 8.036 3.553 -4.568 1.00 52.34 H new ATOM 0 HA GLU A 21 8.483 0.777 -5.422 1.00 74.45 H new ATOM 0 HB2 GLU A 21 8.830 2.603 -7.040 1.00 72.34 H new ATOM 0 HB3 GLU A 21 10.056 3.289 -5.992 1.00 72.34 H new ATOM 0 HG2 GLU A 21 11.343 1.135 -6.151 1.00 44.21 H new ATOM 0 HG3 GLU A 21 10.144 0.533 -7.278 1.00 44.21 H new ATOM 299 N ILE A 22 9.901 0.336 -3.465 1.00 52.32 N ATOM 300 CA ILE A 22 10.701 0.020 -2.331 1.00 2.14 C ATOM 301 C ILE A 22 11.601 -1.136 -2.695 1.00 71.32 C ATOM 302 O ILE A 22 11.140 -2.114 -3.287 1.00 52.33 O ATOM 303 CB ILE A 22 9.801 -0.367 -1.126 1.00 44.12 C ATOM 304 CG1 ILE A 22 8.705 0.702 -0.941 1.00 74.53 C ATOM 305 CG2 ILE A 22 10.645 -0.482 0.134 1.00 64.22 C ATOM 306 CD1 ILE A 22 7.717 0.389 0.136 1.00 42.11 C ATOM 0 H ILE A 22 9.359 -0.448 -3.828 1.00 52.32 H new ATOM 0 HA ILE A 22 11.297 0.887 -2.045 1.00 2.14 H new ATOM 0 HB ILE A 22 9.330 -1.331 -1.318 1.00 44.12 H new ATOM 0 HG12 ILE A 22 9.180 1.657 -0.716 1.00 74.53 H new ATOM 0 HG13 ILE A 22 8.171 0.825 -1.883 1.00 74.53 H new ATOM 0 HG21 ILE A 22 10.008 -0.754 0.975 1.00 64.22 H new ATOM 0 HG22 ILE A 22 11.406 -1.249 -0.007 1.00 64.22 H new ATOM 0 HG23 ILE A 22 11.127 0.474 0.338 1.00 64.22 H new ATOM 0 HD11 ILE A 22 6.982 1.191 0.200 1.00 42.11 H new ATOM 0 HD12 ILE A 22 7.212 -0.549 -0.095 1.00 42.11 H new ATOM 0 HD13 ILE A 22 8.236 0.296 1.090 1.00 42.11 H new ATOM 318 N SER A 23 12.877 -1.016 -2.361 1.00 31.23 N ATOM 319 CA SER A 23 13.925 -2.013 -2.684 1.00 33.33 C ATOM 320 C SER A 23 13.970 -2.334 -4.204 1.00 14.52 C ATOM 321 O SER A 23 14.352 -3.424 -4.619 1.00 61.12 O ATOM 322 CB SER A 23 13.768 -3.302 -1.807 1.00 32.22 C ATOM 323 OG SER A 23 12.480 -3.911 -1.929 1.00 50.42 O ATOM 0 H SER A 23 13.236 -0.211 -1.847 1.00 31.23 H new ATOM 0 HA SER A 23 14.890 -1.571 -2.436 1.00 33.33 H new ATOM 0 HB2 SER A 23 14.533 -4.024 -2.093 1.00 32.22 H new ATOM 0 HB3 SER A 23 13.945 -3.047 -0.762 1.00 32.22 H new ATOM 0 HG SER A 23 12.022 -3.553 -2.718 1.00 50.42 H new ATOM 329 N GLY A 24 13.648 -1.328 -5.019 1.00 11.32 N ATOM 330 CA GLY A 24 13.661 -1.474 -6.468 1.00 12.23 C ATOM 331 C GLY A 24 12.372 -2.051 -7.027 1.00 4.02 C ATOM 332 O GLY A 24 12.090 -1.930 -8.220 1.00 60.14 O ATOM 0 H GLY A 24 13.374 -0.401 -4.694 1.00 11.32 H new ATOM 0 HA2 GLY A 24 13.842 -0.500 -6.922 1.00 12.23 H new ATOM 0 HA3 GLY A 24 14.493 -2.118 -6.754 1.00 12.23 H new ATOM 336 N ARG A 25 11.598 -2.649 -6.176 1.00 41.35 N ATOM 337 CA ARG A 25 10.372 -3.292 -6.550 1.00 41.01 C ATOM 338 C ARG A 25 9.242 -2.276 -6.470 1.00 34.13 C ATOM 339 O ARG A 25 9.184 -1.490 -5.519 1.00 63.01 O ATOM 340 CB ARG A 25 10.142 -4.443 -5.580 1.00 31.00 C ATOM 341 CG ARG A 25 8.946 -5.311 -5.865 1.00 13.33 C ATOM 342 CD ARG A 25 8.852 -6.419 -4.833 1.00 32.52 C ATOM 343 NE ARG A 25 10.057 -7.257 -4.800 1.00 74.43 N ATOM 344 CZ ARG A 25 10.466 -7.977 -3.738 1.00 13.51 C ATOM 345 NH1 ARG A 25 9.802 -7.924 -2.587 1.00 14.44 N ATOM 346 NH2 ARG A 25 11.552 -8.733 -3.827 1.00 4.44 N ATOM 0 H ARG A 25 11.804 -2.706 -5.179 1.00 41.35 H new ATOM 0 HA ARG A 25 10.413 -3.678 -7.569 1.00 41.01 H new ATOM 0 HB2 ARG A 25 11.032 -5.073 -5.576 1.00 31.00 H new ATOM 0 HB3 ARG A 25 10.038 -4.032 -4.576 1.00 31.00 H new ATOM 0 HG2 ARG A 25 8.037 -4.709 -5.849 1.00 13.33 H new ATOM 0 HG3 ARG A 25 9.027 -5.739 -6.864 1.00 13.33 H new ATOM 0 HD2 ARG A 25 8.690 -5.981 -3.848 1.00 32.52 H new ATOM 0 HD3 ARG A 25 7.985 -7.043 -5.051 1.00 32.52 H new ATOM 0 HE ARG A 25 10.627 -7.297 -5.645 1.00 74.43 H new ATOM 0 HH11 ARG A 25 8.974 -7.334 -2.502 1.00 14.44 H new ATOM 0 HH12 ARG A 25 10.120 -8.473 -1.789 1.00 14.44 H new ATOM 0 HH21 ARG A 25 12.078 -8.769 -4.700 1.00 4.44 H new ATOM 0 HH22 ARG A 25 11.861 -9.278 -3.022 1.00 4.44 H new ATOM 360 N LEU A 26 8.349 -2.271 -7.436 1.00 54.44 N ATOM 361 CA LEU A 26 7.306 -1.293 -7.419 1.00 13.30 C ATOM 362 C LEU A 26 6.102 -1.898 -6.743 1.00 11.44 C ATOM 363 O LEU A 26 5.535 -2.895 -7.216 1.00 31.21 O ATOM 364 CB LEU A 26 6.888 -0.872 -8.827 1.00 22.31 C ATOM 365 CG LEU A 26 6.477 0.611 -9.010 1.00 33.23 C ATOM 366 CD1 LEU A 26 5.695 1.174 -7.842 1.00 22.40 C ATOM 367 CD2 LEU A 26 7.657 1.472 -9.353 1.00 63.24 C ATOM 0 H LEU A 26 8.330 -2.921 -8.222 1.00 54.44 H new ATOM 0 HA LEU A 26 7.678 -0.414 -6.893 1.00 13.30 H new ATOM 0 HB2 LEU A 26 7.714 -1.084 -9.506 1.00 22.31 H new ATOM 0 HB3 LEU A 26 6.052 -1.499 -9.137 1.00 22.31 H new ATOM 0 HG LEU A 26 5.791 0.625 -9.857 1.00 33.23 H new ATOM 0 HD11 LEU A 26 5.442 2.215 -8.041 1.00 22.40 H new ATOM 0 HD12 LEU A 26 4.780 0.598 -7.706 1.00 22.40 H new ATOM 0 HD13 LEU A 26 6.299 1.114 -6.937 1.00 22.40 H new ATOM 0 HD21 LEU A 26 7.331 2.505 -9.474 1.00 63.24 H new ATOM 0 HD22 LEU A 26 8.394 1.415 -8.552 1.00 63.24 H new ATOM 0 HD23 LEU A 26 8.105 1.122 -10.283 1.00 63.24 H new ATOM 379 N TYR A 27 5.735 -1.316 -5.665 1.00 54.13 N ATOM 380 CA TYR A 27 4.599 -1.706 -4.916 1.00 34.54 C ATOM 381 C TYR A 27 3.429 -0.833 -5.282 1.00 34.43 C ATOM 382 O TYR A 27 3.462 0.377 -5.112 1.00 40.44 O ATOM 383 CB TYR A 27 4.912 -1.634 -3.421 1.00 62.12 C ATOM 384 CG TYR A 27 5.863 -2.697 -2.961 1.00 14.32 C ATOM 385 CD1 TYR A 27 5.396 -3.957 -2.638 1.00 43.25 C ATOM 386 CD2 TYR A 27 7.223 -2.449 -2.848 1.00 23.33 C ATOM 387 CE1 TYR A 27 6.251 -4.941 -2.219 1.00 43.42 C ATOM 388 CE2 TYR A 27 8.088 -3.435 -2.426 1.00 1.02 C ATOM 389 CZ TYR A 27 7.592 -4.679 -2.112 1.00 1.13 C ATOM 390 OH TYR A 27 8.446 -5.667 -1.694 1.00 20.22 O ATOM 0 H TYR A 27 6.236 -0.524 -5.263 1.00 54.13 H new ATOM 0 HA TYR A 27 4.336 -2.738 -5.151 1.00 34.54 H new ATOM 0 HB2 TYR A 27 5.334 -0.655 -3.192 1.00 62.12 H new ATOM 0 HB3 TYR A 27 3.983 -1.720 -2.858 1.00 62.12 H new ATOM 0 HD1 TYR A 27 4.340 -4.169 -2.717 1.00 43.25 H new ATOM 0 HD2 TYR A 27 7.609 -1.471 -3.094 1.00 23.33 H new ATOM 0 HE1 TYR A 27 5.870 -5.921 -1.973 1.00 43.42 H new ATOM 0 HE2 TYR A 27 9.146 -3.233 -2.343 1.00 1.02 H new ATOM 0 HH TYR A 27 9.362 -5.320 -1.673 1.00 20.22 H new ATOM 400 N ARG A 28 2.438 -1.441 -5.841 1.00 74.43 N ATOM 401 CA ARG A 28 1.225 -0.764 -6.205 1.00 1.12 C ATOM 402 C ARG A 28 0.194 -1.082 -5.207 1.00 24.34 C ATOM 403 O ARG A 28 0.145 -2.191 -4.683 1.00 13.40 O ATOM 404 CB ARG A 28 0.749 -1.202 -7.574 1.00 72.32 C ATOM 405 CG ARG A 28 1.600 -0.708 -8.681 1.00 1.33 C ATOM 406 CD ARG A 28 1.359 -1.459 -9.957 1.00 1.24 C ATOM 407 NE ARG A 28 2.302 -1.024 -10.997 1.00 55.44 N ATOM 408 CZ ARG A 28 3.463 -1.649 -11.294 1.00 13.32 C ATOM 409 NH1 ARG A 28 3.815 -2.762 -10.646 1.00 24.44 N ATOM 410 NH2 ARG A 28 4.268 -1.153 -12.227 1.00 52.21 N ATOM 0 H ARG A 28 2.441 -2.436 -6.064 1.00 74.43 H new ATOM 0 HA ARG A 28 1.413 0.309 -6.236 1.00 1.12 H new ATOM 0 HB2 ARG A 28 0.718 -2.291 -7.608 1.00 72.32 H new ATOM 0 HB3 ARG A 28 -0.271 -0.849 -7.725 1.00 72.32 H new ATOM 0 HG2 ARG A 28 1.405 0.352 -8.842 1.00 1.33 H new ATOM 0 HG3 ARG A 28 2.649 -0.800 -8.400 1.00 1.33 H new ATOM 0 HD2 ARG A 28 1.470 -2.529 -9.782 1.00 1.24 H new ATOM 0 HD3 ARG A 28 0.336 -1.295 -10.294 1.00 1.24 H new ATOM 0 HE ARG A 28 2.063 -0.190 -11.533 1.00 55.44 H new ATOM 0 HH11 ARG A 28 3.207 -3.145 -9.923 1.00 24.44 H new ATOM 0 HH12 ARG A 28 4.692 -3.229 -10.874 1.00 24.44 H new ATOM 0 HH21 ARG A 28 4.010 -0.299 -12.721 1.00 52.21 H new ATOM 0 HH22 ARG A 28 5.144 -1.627 -12.449 1.00 52.21 H new ATOM 424 N LEU A 29 -0.602 -0.155 -4.924 1.00 73.12 N ATOM 425 CA LEU A 29 -1.624 -0.349 -3.997 1.00 25.23 C ATOM 426 C LEU A 29 -2.929 -0.417 -4.736 1.00 31.43 C ATOM 427 O LEU A 29 -3.227 0.446 -5.547 1.00 14.50 O ATOM 428 CB LEU A 29 -1.620 0.808 -2.996 1.00 1.35 C ATOM 429 CG LEU A 29 -0.262 1.102 -2.338 1.00 53.34 C ATOM 430 CD1 LEU A 29 -0.361 2.228 -1.349 1.00 61.44 C ATOM 431 CD2 LEU A 29 0.311 -0.123 -1.678 1.00 22.34 C ATOM 0 H LEU A 29 -0.567 0.779 -5.333 1.00 73.12 H new ATOM 0 HA LEU A 29 -1.478 -1.279 -3.447 1.00 25.23 H new ATOM 0 HB2 LEU A 29 -1.961 1.709 -3.506 1.00 1.35 H new ATOM 0 HB3 LEU A 29 -2.346 0.591 -2.212 1.00 1.35 H new ATOM 0 HG LEU A 29 0.416 1.407 -3.136 1.00 53.34 H new ATOM 0 HD11 LEU A 29 0.617 2.408 -0.904 1.00 61.44 H new ATOM 0 HD12 LEU A 29 -0.700 3.130 -1.858 1.00 61.44 H new ATOM 0 HD13 LEU A 29 -1.073 1.964 -0.567 1.00 61.44 H new ATOM 0 HD21 LEU A 29 1.271 0.124 -1.224 1.00 22.34 H new ATOM 0 HD22 LEU A 29 -0.375 -0.476 -0.908 1.00 22.34 H new ATOM 0 HD23 LEU A 29 0.453 -0.905 -2.424 1.00 22.34 H new ATOM 443 N CYS A 30 -3.644 -1.469 -4.537 1.00 53.12 N ATOM 444 CA CYS A 30 -4.988 -1.588 -5.038 1.00 40.31 C ATOM 445 C CYS A 30 -5.835 -2.021 -3.896 1.00 45.42 C ATOM 446 O CYS A 30 -5.392 -2.830 -3.066 1.00 61.11 O ATOM 447 CB CYS A 30 -5.103 -2.494 -6.296 1.00 34.03 C ATOM 448 SG CYS A 30 -4.370 -4.131 -6.189 1.00 10.12 S ATOM 0 H CYS A 30 -3.318 -2.284 -4.018 1.00 53.12 H new ATOM 0 HA CYS A 30 -5.340 -0.626 -5.411 1.00 40.31 H new ATOM 0 HB2 CYS A 30 -6.160 -2.611 -6.534 1.00 34.03 H new ATOM 0 HB3 CYS A 30 -4.643 -1.971 -7.134 1.00 34.03 H new ATOM 453 N CYS A 31 -7.007 -1.479 -3.788 1.00 43.33 N ATOM 454 CA CYS A 31 -7.754 -1.684 -2.598 1.00 61.12 C ATOM 455 C CYS A 31 -9.203 -1.967 -2.907 1.00 11.33 C ATOM 456 O CYS A 31 -9.713 -1.574 -3.956 1.00 10.44 O ATOM 457 CB CYS A 31 -7.620 -0.428 -1.743 1.00 14.51 C ATOM 458 SG CYS A 31 -8.167 -0.601 -0.034 1.00 40.52 S ATOM 0 H CYS A 31 -7.457 -0.902 -4.498 1.00 43.33 H new ATOM 0 HA CYS A 31 -7.369 -2.551 -2.062 1.00 61.12 H new ATOM 0 HB2 CYS A 31 -6.575 -0.117 -1.744 1.00 14.51 H new ATOM 0 HB3 CYS A 31 -8.191 0.374 -2.211 1.00 14.51 H new ATOM 463 N ARG A 32 -9.852 -2.651 -2.002 1.00 31.12 N ATOM 464 CA ARG A 32 -11.252 -2.988 -2.133 1.00 63.53 C ATOM 465 C ARG A 32 -11.975 -2.579 -0.859 1.00 3.43 C ATOM 466 O ARG A 32 -11.322 -2.429 0.204 1.00 61.11 O ATOM 467 CB ARG A 32 -11.417 -4.496 -2.371 1.00 24.51 C ATOM 468 CG ARG A 32 -10.965 -5.361 -1.198 1.00 62.54 C ATOM 469 CD ARG A 32 -11.079 -6.842 -1.504 1.00 2.24 C ATOM 470 NE ARG A 32 -12.441 -7.228 -1.917 1.00 74.42 N ATOM 471 CZ ARG A 32 -12.837 -8.483 -2.177 1.00 44.43 C ATOM 472 NH1 ARG A 32 -12.029 -9.497 -1.946 1.00 12.11 N ATOM 473 NH2 ARG A 32 -14.054 -8.715 -2.646 1.00 70.40 N ATOM 0 H ARG A 32 -9.423 -2.995 -1.143 1.00 31.12 H new ATOM 0 HA ARG A 32 -11.677 -2.459 -2.986 1.00 63.53 H new ATOM 0 HB2 ARG A 32 -12.465 -4.708 -2.583 1.00 24.51 H new ATOM 0 HB3 ARG A 32 -10.849 -4.778 -3.258 1.00 24.51 H new ATOM 0 HG2 ARG A 32 -9.931 -5.121 -0.949 1.00 62.54 H new ATOM 0 HG3 ARG A 32 -11.567 -5.125 -0.321 1.00 62.54 H new ATOM 0 HD2 ARG A 32 -10.375 -7.102 -2.295 1.00 2.24 H new ATOM 0 HD3 ARG A 32 -10.794 -7.415 -0.622 1.00 2.24 H new ATOM 0 HE ARG A 32 -13.134 -6.485 -2.012 1.00 74.42 H new ATOM 0 HH11 ARG A 32 -11.097 -9.330 -1.567 1.00 12.11 H new ATOM 0 HH12 ARG A 32 -12.336 -10.449 -2.146 1.00 12.11 H new ATOM 0 HH21 ARG A 32 -14.694 -7.938 -2.811 1.00 70.40 H new ATOM 0 HH22 ARG A 32 -14.351 -9.671 -2.842 1.00 70.40 H new ATOM 488 N ALA B 101 -9.926 6.389 -4.665 1.00 41.21 N ATOM 489 CA ALA B 101 -9.089 5.682 -3.728 1.00 41.24 C ATOM 490 C ALA B 101 -7.669 6.205 -3.787 1.00 3.33 C ATOM 491 O ALA B 101 -6.972 6.005 -4.784 1.00 35.52 O ATOM 492 CB ALA B 101 -9.101 4.179 -4.020 1.00 42.20 C ATOM 0 HA ALA B 101 -9.487 5.848 -2.727 1.00 41.24 H new ATOM 0 HB1 ALA B 101 -8.463 3.664 -3.302 1.00 42.20 H new ATOM 0 HB2 ALA B 101 -10.120 3.800 -3.938 1.00 42.20 H new ATOM 0 HB3 ALA B 101 -8.728 4.001 -5.029 1.00 42.20 H new ATOM 498 N THR B 102 -7.254 6.914 -2.778 1.00 21.11 N ATOM 499 CA THR B 102 -5.885 7.323 -2.698 1.00 53.31 C ATOM 500 C THR B 102 -5.249 6.636 -1.494 1.00 20.41 C ATOM 501 O THR B 102 -5.608 6.910 -0.342 1.00 51.03 O ATOM 502 CB THR B 102 -5.754 8.859 -2.567 1.00 63.34 C ATOM 503 OG1 THR B 102 -6.391 9.506 -3.686 1.00 32.03 O ATOM 504 CG2 THR B 102 -4.285 9.281 -2.497 1.00 1.51 C ATOM 0 H THR B 102 -7.842 7.219 -2.003 1.00 21.11 H new ATOM 0 HA THR B 102 -5.374 7.035 -3.617 1.00 53.31 H new ATOM 0 HB THR B 102 -6.245 9.163 -1.643 1.00 63.34 H new ATOM 0 HG1 THR B 102 -6.305 10.478 -3.594 1.00 32.03 H new ATOM 0 HG21 THR B 102 -4.222 10.365 -2.405 1.00 1.51 H new ATOM 0 HG22 THR B 102 -3.814 8.816 -1.631 1.00 1.51 H new ATOM 0 HG23 THR B 102 -3.772 8.963 -3.404 1.00 1.51 H new ATOM 512 N CYS B 103 -4.333 5.743 -1.755 1.00 73.54 N ATOM 513 CA CYS B 103 -3.680 5.002 -0.706 1.00 52.15 C ATOM 514 C CYS B 103 -2.191 5.320 -0.763 1.00 53.04 C ATOM 515 O CYS B 103 -1.701 5.814 -1.785 1.00 15.40 O ATOM 516 CB CYS B 103 -3.872 3.475 -0.893 1.00 70.53 C ATOM 517 SG CYS B 103 -5.606 2.806 -1.035 1.00 24.24 S ATOM 0 H CYS B 103 -4.018 5.508 -2.696 1.00 73.54 H new ATOM 0 HA CYS B 103 -4.113 5.286 0.253 1.00 52.15 H new ATOM 0 HB2 CYS B 103 -3.329 3.180 -1.791 1.00 70.53 H new ATOM 0 HB3 CYS B 103 -3.392 2.975 -0.052 1.00 70.53 H new ATOM 522 N TYR B 104 -1.475 5.031 0.299 1.00 25.45 N ATOM 523 CA TYR B 104 -0.052 5.282 0.352 1.00 65.41 C ATOM 524 C TYR B 104 0.613 4.373 1.346 1.00 52.22 C ATOM 525 O TYR B 104 -0.003 3.970 2.347 1.00 42.51 O ATOM 526 CB TYR B 104 0.275 6.767 0.610 1.00 72.24 C ATOM 527 CG TYR B 104 -0.429 7.373 1.796 1.00 50.23 C ATOM 528 CD1 TYR B 104 0.094 7.270 3.077 1.00 54.22 C ATOM 529 CD2 TYR B 104 -1.622 8.057 1.624 1.00 63.03 C ATOM 530 CE1 TYR B 104 -0.556 7.834 4.150 1.00 23.21 C ATOM 531 CE2 TYR B 104 -2.277 8.622 2.681 1.00 1.52 C ATOM 532 CZ TYR B 104 -1.744 8.512 3.946 1.00 34.40 C ATOM 533 OH TYR B 104 -2.396 9.093 5.009 1.00 2.23 O ATOM 0 H TYR B 104 -1.860 4.617 1.148 1.00 25.45 H new ATOM 0 HA TYR B 104 0.357 5.053 -0.632 1.00 65.41 H new ATOM 0 HB2 TYR B 104 1.351 6.868 0.754 1.00 72.24 H new ATOM 0 HB3 TYR B 104 0.017 7.341 -0.280 1.00 72.24 H new ATOM 0 HD1 TYR B 104 1.022 6.741 3.233 1.00 54.22 H new ATOM 0 HD2 TYR B 104 -2.043 8.145 0.633 1.00 63.03 H new ATOM 0 HE1 TYR B 104 -0.142 7.748 5.144 1.00 23.21 H new ATOM 0 HE2 TYR B 104 -3.206 9.151 2.526 1.00 1.52 H new ATOM 0 HH TYR B 104 -3.214 9.530 4.692 1.00 2.23 H new ATOM 543 N CYS B 105 1.843 4.040 1.062 1.00 20.12 N ATOM 544 CA CYS B 105 2.605 3.133 1.872 1.00 45.31 C ATOM 545 C CYS B 105 3.321 3.930 2.963 1.00 71.22 C ATOM 546 O CYS B 105 4.273 4.661 2.681 1.00 65.30 O ATOM 547 CB CYS B 105 3.631 2.412 0.984 1.00 41.34 C ATOM 548 SG CYS B 105 2.927 1.729 -0.554 1.00 0.22 S ATOM 0 H CYS B 105 2.349 4.396 0.251 1.00 20.12 H new ATOM 0 HA CYS B 105 1.951 2.394 2.335 1.00 45.31 H new ATOM 0 HB2 CYS B 105 4.429 3.109 0.728 1.00 41.34 H new ATOM 0 HB3 CYS B 105 4.086 1.602 1.555 1.00 41.34 H new ATOM 553 N ARG B 106 2.840 3.827 4.186 1.00 15.12 N ATOM 554 CA ARG B 106 3.423 4.554 5.315 1.00 33.01 C ATOM 555 C ARG B 106 4.326 3.652 6.144 1.00 52.34 C ATOM 556 O ARG B 106 4.052 2.473 6.308 1.00 21.42 O ATOM 557 CB ARG B 106 2.336 5.171 6.210 1.00 3.32 C ATOM 558 CG ARG B 106 1.241 4.196 6.569 1.00 2.43 C ATOM 559 CD ARG B 106 0.376 4.669 7.702 1.00 54.11 C ATOM 560 NE ARG B 106 -0.784 3.766 7.922 1.00 32.11 N ATOM 561 CZ ARG B 106 -1.271 3.400 9.120 1.00 60.30 C ATOM 562 NH1 ARG B 106 -0.563 3.598 10.205 1.00 54.33 N ATOM 563 NH2 ARG B 106 -2.429 2.762 9.208 1.00 72.21 N ATOM 0 H ARG B 106 2.040 3.244 4.433 1.00 15.12 H new ATOM 0 HA ARG B 106 4.024 5.362 4.897 1.00 33.01 H new ATOM 0 HB2 ARG B 106 2.796 5.545 7.125 1.00 3.32 H new ATOM 0 HB3 ARG B 106 1.898 6.029 5.700 1.00 3.32 H new ATOM 0 HG2 ARG B 106 0.617 4.021 5.692 1.00 2.43 H new ATOM 0 HG3 ARG B 106 1.689 3.239 6.837 1.00 2.43 H new ATOM 0 HD2 ARG B 106 0.970 4.727 8.614 1.00 54.11 H new ATOM 0 HD3 ARG B 106 0.018 5.677 7.490 1.00 54.11 H new ATOM 0 HE ARG B 106 -1.249 3.393 7.095 1.00 32.11 H new ATOM 0 HH11 ARG B 106 0.359 4.030 10.141 1.00 54.33 H new ATOM 0 HH12 ARG B 106 -0.934 3.320 11.114 1.00 54.33 H new ATOM 0 HH21 ARG B 106 -2.957 2.545 8.363 1.00 72.21 H new ATOM 0 HH22 ARG B 106 -2.792 2.488 10.121 1.00 72.21 H new ATOM 577 N THR B 107 5.370 4.220 6.681 1.00 1.51 N ATOM 578 CA THR B 107 6.343 3.491 7.476 1.00 23.24 C ATOM 579 C THR B 107 5.952 3.460 8.957 1.00 5.42 C ATOM 580 O THR B 107 6.651 2.875 9.784 1.00 74.01 O ATOM 581 CB THR B 107 7.730 4.150 7.331 1.00 61.11 C ATOM 582 OG1 THR B 107 7.639 5.548 7.668 1.00 1.22 O ATOM 583 CG2 THR B 107 8.229 4.022 5.912 1.00 41.05 C ATOM 0 H THR B 107 5.580 5.213 6.583 1.00 1.51 H new ATOM 0 HA THR B 107 6.372 2.465 7.109 1.00 23.24 H new ATOM 0 HB THR B 107 8.424 3.646 8.004 1.00 61.11 H new ATOM 0 HG1 THR B 107 8.521 5.965 7.577 1.00 1.22 H new ATOM 0 HG21 THR B 107 9.209 4.492 5.827 1.00 41.05 H new ATOM 0 HG22 THR B 107 8.308 2.967 5.648 1.00 41.05 H new ATOM 0 HG23 THR B 107 7.531 4.514 5.235 1.00 41.05 H new ATOM 591 N GLY B 108 4.834 4.064 9.275 1.00 64.21 N ATOM 592 CA GLY B 108 4.411 4.174 10.627 1.00 15.34 C ATOM 593 C GLY B 108 2.974 4.552 10.692 1.00 54.25 C ATOM 594 O GLY B 108 2.119 3.814 10.212 1.00 43.33 O ATOM 0 H GLY B 108 4.201 4.489 8.597 1.00 64.21 H new ATOM 0 HA2 GLY B 108 4.568 3.226 11.142 1.00 15.34 H new ATOM 0 HA3 GLY B 108 5.014 4.921 11.144 1.00 15.34 H new ATOM 598 N ARG B 109 2.689 5.700 11.229 1.00 51.12 N ATOM 599 CA ARG B 109 1.325 6.145 11.360 1.00 25.31 C ATOM 600 C ARG B 109 0.968 7.215 10.325 1.00 40.24 C ATOM 601 O ARG B 109 1.835 7.748 9.627 1.00 61.22 O ATOM 602 CB ARG B 109 1.046 6.663 12.774 1.00 35.31 C ATOM 603 CG ARG B 109 1.928 7.814 13.211 1.00 64.02 C ATOM 604 CD ARG B 109 1.531 8.299 14.593 1.00 64.15 C ATOM 605 NE ARG B 109 2.386 9.387 15.079 1.00 2.10 N ATOM 606 CZ ARG B 109 1.998 10.338 15.941 1.00 11.33 C ATOM 607 NH1 ARG B 109 0.722 10.429 16.312 1.00 61.11 N ATOM 608 NH2 ARG B 109 2.882 11.220 16.400 1.00 64.44 N ATOM 0 H ARG B 109 3.385 6.353 11.588 1.00 51.12 H new ATOM 0 HA ARG B 109 0.692 5.277 11.174 1.00 25.31 H new ATOM 0 HB2 ARG B 109 0.004 6.979 12.832 1.00 35.31 H new ATOM 0 HB3 ARG B 109 1.169 5.841 13.479 1.00 35.31 H new ATOM 0 HG2 ARG B 109 2.971 7.498 13.217 1.00 64.02 H new ATOM 0 HG3 ARG B 109 1.847 8.633 12.496 1.00 64.02 H new ATOM 0 HD2 ARG B 109 0.496 8.639 14.571 1.00 64.15 H new ATOM 0 HD3 ARG B 109 1.578 7.465 15.293 1.00 64.15 H new ATOM 0 HE ARG B 109 3.346 9.423 14.736 1.00 2.10 H new ATOM 0 HH11 ARG B 109 0.035 9.773 15.940 1.00 61.11 H new ATOM 0 HH12 ARG B 109 0.432 11.154 16.968 1.00 61.11 H new ATOM 0 HH21 ARG B 109 3.855 11.173 16.096 1.00 64.44 H new ATOM 0 HH22 ARG B 109 2.587 11.944 17.056 1.00 64.44 H new ATOM 622 N CYS B 110 -0.297 7.488 10.215 1.00 1.12 N ATOM 623 CA CYS B 110 -0.818 8.530 9.383 1.00 21.44 C ATOM 624 C CYS B 110 -1.878 9.261 10.192 1.00 11.25 C ATOM 625 O CYS B 110 -2.283 8.757 11.237 1.00 73.33 O ATOM 626 CB CYS B 110 -1.371 7.968 8.043 1.00 32.55 C ATOM 627 SG CYS B 110 -2.521 6.572 8.188 1.00 21.20 S ATOM 0 H CYS B 110 -1.019 6.974 10.719 1.00 1.12 H new ATOM 0 HA CYS B 110 -0.030 9.226 9.096 1.00 21.44 H new ATOM 0 HB2 CYS B 110 -1.875 8.776 7.512 1.00 32.55 H new ATOM 0 HB3 CYS B 110 -0.528 7.658 7.425 1.00 32.55 H new ATOM 695 N SER B 115 -7.174 3.526 10.015 1.00 31.05 N ATOM 696 CA SER B 115 -7.723 3.228 8.717 1.00 73.42 C ATOM 697 C SER B 115 -6.677 2.355 7.999 1.00 44.53 C ATOM 698 O SER B 115 -6.468 2.443 6.789 1.00 25.12 O ATOM 699 CB SER B 115 -7.995 4.543 7.948 1.00 5.25 C ATOM 700 OG SER B 115 -8.638 4.316 6.704 1.00 31.44 O ATOM 0 HA SER B 115 -8.675 2.701 8.784 1.00 73.42 H new ATOM 0 HB2 SER B 115 -8.615 5.198 8.561 1.00 5.25 H new ATOM 0 HB3 SER B 115 -7.052 5.063 7.778 1.00 5.25 H new ATOM 0 HG SER B 115 -8.147 3.632 6.202 1.00 31.44 H new ATOM 706 N LEU B 116 -6.045 1.483 8.783 1.00 21.34 N ATOM 707 CA LEU B 116 -5.035 0.586 8.288 1.00 62.01 C ATOM 708 C LEU B 116 -5.777 -0.532 7.602 1.00 31.31 C ATOM 709 O LEU B 116 -6.627 -1.199 8.198 1.00 14.20 O ATOM 710 CB LEU B 116 -4.146 0.083 9.474 1.00 2.33 C ATOM 711 CG LEU B 116 -2.826 -0.700 9.180 1.00 32.31 C ATOM 712 CD1 LEU B 116 -2.136 -1.006 10.486 1.00 71.45 C ATOM 713 CD2 LEU B 116 -3.096 -1.997 8.453 1.00 75.24 C ATOM 0 H LEU B 116 -6.229 1.389 9.782 1.00 21.34 H new ATOM 0 HA LEU B 116 -4.353 1.064 7.585 1.00 62.01 H new ATOM 0 HB2 LEU B 116 -3.880 0.954 10.073 1.00 2.33 H new ATOM 0 HB3 LEU B 116 -4.770 -0.556 10.099 1.00 2.33 H new ATOM 0 HG LEU B 116 -2.197 -0.078 8.543 1.00 32.31 H new ATOM 0 HD11 LEU B 116 -1.213 -1.553 10.291 1.00 71.45 H new ATOM 0 HD12 LEU B 116 -1.904 -0.074 11.002 1.00 71.45 H new ATOM 0 HD13 LEU B 116 -2.792 -1.613 11.111 1.00 71.45 H new ATOM 0 HD21 LEU B 116 -2.154 -2.513 8.267 1.00 75.24 H new ATOM 0 HD22 LEU B 116 -3.741 -2.629 9.064 1.00 75.24 H new ATOM 0 HD23 LEU B 116 -3.588 -1.786 7.504 1.00 75.24 H new ATOM 725 N SER B 117 -5.489 -0.688 6.373 1.00 42.12 N ATOM 726 CA SER B 117 -6.197 -1.589 5.529 1.00 55.25 C ATOM 727 C SER B 117 -5.367 -2.798 5.127 1.00 61.41 C ATOM 728 O SER B 117 -5.909 -3.826 4.705 1.00 61.41 O ATOM 729 CB SER B 117 -6.625 -0.801 4.327 1.00 54.21 C ATOM 730 OG SER B 117 -5.515 -0.094 3.785 1.00 73.31 O ATOM 0 H SER B 117 -4.736 -0.185 5.903 1.00 42.12 H new ATOM 0 HA SER B 117 -7.054 -2.000 6.063 1.00 55.25 H new ATOM 0 HB2 SER B 117 -7.043 -1.469 3.574 1.00 54.21 H new ATOM 0 HB3 SER B 117 -7.413 -0.100 4.604 1.00 54.21 H new ATOM 0 HG SER B 117 -5.743 0.237 2.891 1.00 73.31 H new ATOM 736 N GLY B 118 -4.078 -2.674 5.250 1.00 31.11 N ATOM 737 CA GLY B 118 -3.196 -3.737 4.897 1.00 42.41 C ATOM 738 C GLY B 118 -1.794 -3.371 5.242 1.00 64.20 C ATOM 739 O GLY B 118 -1.516 -2.195 5.523 1.00 51.41 O ATOM 0 H GLY B 118 -3.614 -1.835 5.597 1.00 31.11 H new ATOM 0 HA2 GLY B 118 -3.483 -4.648 5.422 1.00 42.41 H new ATOM 0 HA3 GLY B 118 -3.274 -3.946 3.830 1.00 42.41 H new ATOM 743 N VAL B 119 -0.923 -4.334 5.274 1.00 51.55 N ATOM 744 CA VAL B 119 0.471 -4.083 5.548 1.00 1.24 C ATOM 745 C VAL B 119 1.361 -4.826 4.598 1.00 20.44 C ATOM 746 O VAL B 119 0.953 -5.816 3.966 1.00 0.41 O ATOM 747 CB VAL B 119 0.916 -4.450 6.994 1.00 75.41 C ATOM 748 CG1 VAL B 119 0.265 -3.579 8.031 1.00 30.45 C ATOM 749 CG2 VAL B 119 0.671 -5.918 7.300 1.00 61.01 C ATOM 0 H VAL B 119 -1.151 -5.315 5.112 1.00 51.55 H new ATOM 0 HA VAL B 119 0.574 -3.005 5.423 1.00 1.24 H new ATOM 0 HB VAL B 119 1.989 -4.266 7.039 1.00 75.41 H new ATOM 0 HG11 VAL B 119 0.608 -3.875 9.022 1.00 30.45 H new ATOM 0 HG12 VAL B 119 0.532 -2.538 7.851 1.00 30.45 H new ATOM 0 HG13 VAL B 119 -0.818 -3.692 7.973 1.00 30.45 H new ATOM 0 HG21 VAL B 119 0.994 -6.136 8.318 1.00 61.01 H new ATOM 0 HG22 VAL B 119 -0.392 -6.138 7.202 1.00 61.01 H new ATOM 0 HG23 VAL B 119 1.235 -6.535 6.600 1.00 61.01 H new ATOM 759 N CYS B 120 2.547 -4.348 4.497 1.00 22.25 N ATOM 760 CA CYS B 120 3.587 -4.970 3.752 1.00 62.43 C ATOM 761 C CYS B 120 4.903 -4.697 4.408 1.00 61.24 C ATOM 762 O CYS B 120 5.295 -3.566 4.583 1.00 55.00 O ATOM 763 CB CYS B 120 3.585 -4.550 2.262 1.00 55.13 C ATOM 764 SG CYS B 120 3.389 -2.779 1.922 1.00 13.12 S ATOM 0 H CYS B 120 2.834 -3.479 4.947 1.00 22.25 H new ATOM 0 HA CYS B 120 3.409 -6.045 3.752 1.00 62.43 H new ATOM 0 HB2 CYS B 120 4.521 -4.882 1.812 1.00 55.13 H new ATOM 0 HB3 CYS B 120 2.781 -5.086 1.757 1.00 55.13 H new ATOM 769 N GLU B 121 5.568 -5.721 4.804 1.00 61.24 N ATOM 770 CA GLU B 121 6.832 -5.561 5.410 1.00 14.13 C ATOM 771 C GLU B 121 7.863 -5.773 4.379 1.00 11.33 C ATOM 772 O GLU B 121 7.903 -6.814 3.710 1.00 24.01 O ATOM 773 CB GLU B 121 6.977 -6.466 6.635 1.00 72.12 C ATOM 774 CG GLU B 121 8.351 -6.468 7.314 1.00 5.44 C ATOM 775 CD GLU B 121 9.363 -7.368 6.623 1.00 11.14 C ATOM 776 OE1 GLU B 121 9.225 -8.609 6.741 1.00 42.22 O ATOM 777 OE2 GLU B 121 10.299 -6.865 5.948 1.00 11.42 O ATOM 0 H GLU B 121 5.251 -6.687 4.716 1.00 61.24 H new ATOM 0 HA GLU B 121 6.953 -4.551 5.801 1.00 14.13 H new ATOM 0 HB2 GLU B 121 6.231 -6.168 7.372 1.00 72.12 H new ATOM 0 HB3 GLU B 121 6.740 -7.487 6.337 1.00 72.12 H new ATOM 0 HG2 GLU B 121 8.738 -5.449 7.338 1.00 5.44 H new ATOM 0 HG3 GLU B 121 8.236 -6.790 8.349 1.00 5.44 H new ATOM 784 N ILE B 122 8.666 -4.777 4.211 1.00 44.21 N ATOM 785 CA ILE B 122 9.614 -4.749 3.158 1.00 11.21 C ATOM 786 C ILE B 122 10.940 -4.301 3.717 1.00 14.00 C ATOM 787 O ILE B 122 11.028 -3.253 4.367 1.00 33.24 O ATOM 788 CB ILE B 122 9.170 -3.755 2.057 1.00 54.34 C ATOM 789 CG1 ILE B 122 7.696 -4.001 1.688 1.00 11.23 C ATOM 790 CG2 ILE B 122 10.057 -3.923 0.827 1.00 43.33 C ATOM 791 CD1 ILE B 122 7.124 -2.965 0.798 1.00 45.12 C ATOM 0 H ILE B 122 8.680 -3.952 4.810 1.00 44.21 H new ATOM 0 HA ILE B 122 9.696 -5.745 2.722 1.00 11.21 H new ATOM 0 HB ILE B 122 9.270 -2.736 2.431 1.00 54.34 H new ATOM 0 HG12 ILE B 122 7.610 -4.973 1.202 1.00 11.23 H new ATOM 0 HG13 ILE B 122 7.105 -4.048 2.603 1.00 11.23 H new ATOM 0 HG21 ILE B 122 9.743 -3.222 0.053 1.00 43.33 H new ATOM 0 HG22 ILE B 122 11.094 -3.725 1.097 1.00 43.33 H new ATOM 0 HG23 ILE B 122 9.969 -4.942 0.451 1.00 43.33 H new ATOM 0 HD11 ILE B 122 6.083 -3.206 0.582 1.00 45.12 H new ATOM 0 HD12 ILE B 122 7.177 -1.993 1.289 1.00 45.12 H new ATOM 0 HD13 ILE B 122 7.690 -2.932 -0.133 1.00 45.12 H new ATOM 803 N SER B 123 11.951 -5.095 3.476 1.00 51.40 N ATOM 804 CA SER B 123 13.336 -4.867 3.922 1.00 63.14 C ATOM 805 C SER B 123 13.450 -4.599 5.446 1.00 2.30 C ATOM 806 O SER B 123 14.346 -3.874 5.901 1.00 62.25 O ATOM 807 CB SER B 123 14.005 -3.738 3.086 1.00 0.04 C ATOM 808 OG SER B 123 13.278 -2.502 3.145 1.00 54.35 O ATOM 0 H SER B 123 11.847 -5.958 2.943 1.00 51.40 H new ATOM 0 HA SER B 123 13.881 -5.794 3.745 1.00 63.14 H new ATOM 0 HB2 SER B 123 15.020 -3.576 3.448 1.00 0.04 H new ATOM 0 HB3 SER B 123 14.085 -4.059 2.047 1.00 0.04 H new ATOM 0 HG SER B 123 12.586 -2.562 3.837 1.00 54.35 H new ATOM 814 N GLY B 124 12.571 -5.223 6.227 1.00 2.13 N ATOM 815 CA GLY B 124 12.633 -5.092 7.667 1.00 62.23 C ATOM 816 C GLY B 124 11.845 -3.910 8.184 1.00 42.35 C ATOM 817 O GLY B 124 11.837 -3.634 9.394 1.00 53.15 O ATOM 0 H GLY B 124 11.817 -5.818 5.884 1.00 2.13 H new ATOM 0 HA2 GLY B 124 12.253 -6.005 8.127 1.00 62.23 H new ATOM 0 HA3 GLY B 124 13.674 -4.990 7.973 1.00 62.23 H new ATOM 821 N ARG B 125 11.198 -3.207 7.297 1.00 13.05 N ATOM 822 CA ARG B 125 10.412 -2.070 7.653 1.00 14.11 C ATOM 823 C ARG B 125 8.957 -2.381 7.372 1.00 62.32 C ATOM 824 O ARG B 125 8.645 -2.986 6.345 1.00 2.30 O ATOM 825 CB ARG B 125 10.865 -0.871 6.840 1.00 64.43 C ATOM 826 CG ARG B 125 10.162 0.409 7.200 1.00 55.12 C ATOM 827 CD ARG B 125 10.687 1.566 6.386 1.00 51.23 C ATOM 828 NE ARG B 125 12.109 1.795 6.607 1.00 53.34 N ATOM 829 CZ ARG B 125 12.938 2.362 5.726 1.00 5.12 C ATOM 830 NH1 ARG B 125 12.514 2.670 4.503 1.00 62.25 N ATOM 831 NH2 ARG B 125 14.197 2.579 6.061 1.00 53.31 N ATOM 0 H ARG B 125 11.205 -3.413 6.298 1.00 13.05 H new ATOM 0 HA ARG B 125 10.534 -1.839 8.711 1.00 14.11 H new ATOM 0 HB2 ARG B 125 11.938 -0.736 6.977 1.00 64.43 H new ATOM 0 HB3 ARG B 125 10.702 -1.079 5.782 1.00 64.43 H new ATOM 0 HG2 ARG B 125 9.091 0.299 7.032 1.00 55.12 H new ATOM 0 HG3 ARG B 125 10.298 0.616 8.261 1.00 55.12 H new ATOM 0 HD2 ARG B 125 10.512 1.372 5.328 1.00 51.23 H new ATOM 0 HD3 ARG B 125 10.132 2.469 6.641 1.00 51.23 H new ATOM 0 HE ARG B 125 12.501 1.500 7.501 1.00 53.34 H new ATOM 0 HH11 ARG B 125 11.550 2.473 4.233 1.00 62.25 H new ATOM 0 HH12 ARG B 125 13.153 3.103 3.836 1.00 62.25 H new ATOM 0 HH21 ARG B 125 14.531 2.314 6.988 1.00 53.31 H new ATOM 0 HH22 ARG B 125 14.835 3.011 5.393 1.00 53.31 H new ATOM 845 N LEU B 126 8.071 -1.986 8.255 1.00 54.42 N ATOM 846 CA LEU B 126 6.688 -2.303 8.072 1.00 33.11 C ATOM 847 C LEU B 126 6.005 -1.140 7.361 1.00 13.04 C ATOM 848 O LEU B 126 6.004 -0.007 7.849 1.00 52.22 O ATOM 849 CB LEU B 126 5.990 -2.521 9.420 1.00 44.41 C ATOM 850 CG LEU B 126 4.895 -3.613 9.466 1.00 15.34 C ATOM 851 CD1 LEU B 126 4.000 -3.605 8.265 1.00 75.40 C ATOM 852 CD2 LEU B 126 5.470 -4.987 9.745 1.00 5.10 C ATOM 0 H LEU B 126 8.286 -1.451 9.096 1.00 54.42 H new ATOM 0 HA LEU B 126 6.619 -3.218 7.484 1.00 33.11 H new ATOM 0 HB2 LEU B 126 6.750 -2.770 10.161 1.00 44.41 H new ATOM 0 HB3 LEU B 126 5.542 -1.576 9.728 1.00 44.41 H new ATOM 0 HG LEU B 126 4.256 -3.358 10.311 1.00 15.34 H new ATOM 0 HD11 LEU B 126 3.255 -4.395 8.361 1.00 75.40 H new ATOM 0 HD12 LEU B 126 3.498 -2.640 8.192 1.00 75.40 H new ATOM 0 HD13 LEU B 126 4.594 -3.774 7.367 1.00 75.40 H new ATOM 0 HD21 LEU B 126 4.664 -5.721 9.768 1.00 5.10 H new ATOM 0 HD22 LEU B 126 6.179 -5.251 8.960 1.00 5.10 H new ATOM 0 HD23 LEU B 126 5.981 -4.979 10.708 1.00 5.10 H new ATOM 864 N TYR B 127 5.461 -1.424 6.228 1.00 32.52 N ATOM 865 CA TYR B 127 4.718 -0.485 5.460 1.00 72.01 C ATOM 866 C TYR B 127 3.238 -0.741 5.638 1.00 2.23 C ATOM 867 O TYR B 127 2.731 -1.792 5.290 1.00 21.15 O ATOM 868 CB TYR B 127 5.140 -0.549 3.983 1.00 63.03 C ATOM 869 CG TYR B 127 6.523 0.005 3.735 1.00 71.33 C ATOM 870 CD1 TYR B 127 6.713 1.363 3.552 1.00 53.23 C ATOM 871 CD2 TYR B 127 7.641 -0.821 3.701 1.00 65.54 C ATOM 872 CE1 TYR B 127 7.969 1.887 3.345 1.00 54.12 C ATOM 873 CE2 TYR B 127 8.908 -0.300 3.484 1.00 23.41 C ATOM 874 CZ TYR B 127 9.061 1.059 3.310 1.00 74.24 C ATOM 875 OH TYR B 127 10.316 1.599 3.122 1.00 24.42 O ATOM 0 H TYR B 127 5.523 -2.346 5.797 1.00 32.52 H new ATOM 0 HA TYR B 127 4.929 0.525 5.812 1.00 72.01 H new ATOM 0 HB2 TYR B 127 5.105 -1.585 3.646 1.00 63.03 H new ATOM 0 HB3 TYR B 127 4.420 0.006 3.382 1.00 63.03 H new ATOM 0 HD1 TYR B 127 5.860 2.025 3.572 1.00 53.23 H new ATOM 0 HD2 TYR B 127 7.521 -1.885 3.846 1.00 65.54 H new ATOM 0 HE1 TYR B 127 8.094 2.951 3.210 1.00 54.12 H new ATOM 0 HE2 TYR B 127 9.767 -0.953 3.452 1.00 23.41 H new ATOM 0 HH TYR B 127 10.984 0.882 3.123 1.00 24.42 H new ATOM 885 N ARG B 128 2.574 0.199 6.231 1.00 32.01 N ATOM 886 CA ARG B 128 1.151 0.124 6.467 1.00 40.12 C ATOM 887 C ARG B 128 0.425 0.849 5.401 1.00 51.22 C ATOM 888 O ARG B 128 0.948 1.792 4.807 1.00 61.05 O ATOM 889 CB ARG B 128 0.793 0.743 7.802 1.00 72.22 C ATOM 890 CG ARG B 128 1.190 -0.066 8.991 1.00 51.33 C ATOM 891 CD ARG B 128 1.140 0.758 10.249 1.00 43.40 C ATOM 892 NE ARG B 128 1.575 -0.004 11.418 1.00 71.51 N ATOM 893 CZ ARG B 128 2.750 0.149 12.042 1.00 12.43 C ATOM 894 NH1 ARG B 128 3.698 0.906 11.502 1.00 32.14 N ATOM 895 NH2 ARG B 128 2.996 -0.505 13.163 1.00 61.13 N ATOM 0 H ARG B 128 3.004 1.058 6.574 1.00 32.01 H new ATOM 0 HA ARG B 128 0.865 -0.928 6.470 1.00 40.12 H new ATOM 0 HB2 ARG B 128 1.266 1.722 7.872 1.00 72.22 H new ATOM 0 HB3 ARG B 128 -0.284 0.907 7.834 1.00 72.22 H new ATOM 0 HG2 ARG B 128 0.526 -0.925 9.089 1.00 51.33 H new ATOM 0 HG3 ARG B 128 2.197 -0.457 8.849 1.00 51.33 H new ATOM 0 HD2 ARG B 128 1.774 1.637 10.132 1.00 43.40 H new ATOM 0 HD3 ARG B 128 0.123 1.117 10.408 1.00 43.40 H new ATOM 0 HE ARG B 128 0.934 -0.707 11.787 1.00 71.51 H new ATOM 0 HH11 ARG B 128 3.532 1.372 10.610 1.00 32.14 H new ATOM 0 HH12 ARG B 128 4.592 1.021 11.979 1.00 32.14 H new ATOM 0 HH21 ARG B 128 2.290 -1.128 13.555 1.00 61.13 H new ATOM 0 HH22 ARG B 128 3.892 -0.387 13.636 1.00 61.13 H new ATOM 909 N LEU B 129 -0.750 0.434 5.153 1.00 41.05 N ATOM 910 CA LEU B 129 -1.554 1.058 4.187 1.00 74.31 C ATOM 911 C LEU B 129 -2.739 1.701 4.882 1.00 41.21 C ATOM 912 O LEU B 129 -3.435 1.054 5.659 1.00 33.12 O ATOM 913 CB LEU B 129 -2.026 0.010 3.169 1.00 3.24 C ATOM 914 CG LEU B 129 -0.908 -0.843 2.538 1.00 51.04 C ATOM 915 CD1 LEU B 129 -1.458 -1.862 1.573 1.00 51.33 C ATOM 916 CD2 LEU B 129 0.118 0.014 1.851 1.00 71.51 C ATOM 0 H LEU B 129 -1.188 -0.360 5.621 1.00 41.05 H new ATOM 0 HA LEU B 129 -0.990 1.827 3.658 1.00 74.31 H new ATOM 0 HB2 LEU B 129 -2.736 -0.656 3.660 1.00 3.24 H new ATOM 0 HB3 LEU B 129 -2.566 0.520 2.371 1.00 3.24 H new ATOM 0 HG LEU B 129 -0.423 -1.375 3.356 1.00 51.04 H new ATOM 0 HD11 LEU B 129 -0.638 -2.442 1.150 1.00 51.33 H new ATOM 0 HD12 LEU B 129 -2.142 -2.529 2.098 1.00 51.33 H new ATOM 0 HD13 LEU B 129 -1.993 -1.352 0.771 1.00 51.33 H new ATOM 0 HD21 LEU B 129 0.891 -0.621 1.418 1.00 71.51 H new ATOM 0 HD22 LEU B 129 -0.361 0.593 1.061 1.00 71.51 H new ATOM 0 HD23 LEU B 129 0.569 0.692 2.575 1.00 71.51 H new ATOM 928 N CYS B 130 -2.901 2.972 4.677 1.00 30.02 N ATOM 929 CA CYS B 130 -4.079 3.684 5.106 1.00 72.44 C ATOM 930 C CYS B 130 -4.561 4.431 3.915 1.00 74.14 C ATOM 931 O CYS B 130 -3.738 4.926 3.125 1.00 22.54 O ATOM 932 CB CYS B 130 -3.847 4.576 6.361 1.00 54.20 C ATOM 933 SG CYS B 130 -2.500 5.766 6.298 1.00 74.50 S ATOM 0 H CYS B 130 -2.214 3.557 4.202 1.00 30.02 H new ATOM 0 HA CYS B 130 -4.844 2.991 5.455 1.00 72.44 H new ATOM 0 HB2 CYS B 130 -4.769 5.122 6.560 1.00 54.20 H new ATOM 0 HB3 CYS B 130 -3.675 3.919 7.213 1.00 54.20 H new ATOM 938 N CYS B 131 -5.839 4.492 3.715 1.00 62.22 N ATOM 939 CA CYS B 131 -6.290 4.973 2.460 1.00 10.24 C ATOM 940 C CYS B 131 -7.454 5.920 2.598 1.00 53.33 C ATOM 941 O CYS B 131 -8.206 5.884 3.581 1.00 40.13 O ATOM 942 CB CYS B 131 -6.685 3.772 1.602 1.00 53.13 C ATOM 943 SG CYS B 131 -6.870 4.130 -0.163 1.00 23.13 S ATOM 0 H CYS B 131 -6.563 4.224 4.382 1.00 62.22 H new ATOM 0 HA CYS B 131 -5.483 5.535 1.990 1.00 10.24 H new ATOM 0 HB2 CYS B 131 -5.933 2.993 1.724 1.00 53.13 H new ATOM 0 HB3 CYS B 131 -7.625 3.368 1.977 1.00 53.13 H new ATOM 948 N ARG B 132 -7.583 6.770 1.630 1.00 35.24 N ATOM 949 CA ARG B 132 -8.670 7.673 1.526 1.00 5.14 C ATOM 950 C ARG B 132 -9.432 7.387 0.239 1.00 64.43 C ATOM 951 O ARG B 132 -9.092 7.964 -0.822 1.00 38.38 O ATOM 952 CB ARG B 132 -8.218 9.138 1.617 1.00 32.52 C ATOM 953 CG ARG B 132 -7.042 9.485 0.742 1.00 13.12 C ATOM 954 CD ARG B 132 -7.261 10.798 0.039 1.00 32.41 C ATOM 955 NE ARG B 132 -8.414 10.700 -0.869 1.00 4.52 N ATOM 956 CZ ARG B 132 -8.940 11.709 -1.568 1.00 61.53 C ATOM 957 NH1 ARG B 132 -8.398 12.922 -1.512 1.00 72.01 N ATOM 958 NH2 ARG B 132 -9.998 11.496 -2.344 1.00 72.51 N ATOM 959 OXT ARG B 132 -10.349 6.549 0.279 1.00 38.38 O ATOM 0 H ARG B 132 -6.909 6.853 0.868 1.00 35.24 H new ATOM 0 HA ARG B 132 -9.338 7.520 2.374 1.00 5.14 H new ATOM 0 HB2 ARG B 132 -9.056 9.781 1.349 1.00 32.52 H new ATOM 0 HB3 ARG B 132 -7.963 9.363 2.653 1.00 32.52 H new ATOM 0 HG2 ARG B 132 -6.137 9.539 1.347 1.00 13.12 H new ATOM 0 HG3 ARG B 132 -6.886 8.696 0.006 1.00 13.12 H new ATOM 0 HD2 ARG B 132 -7.431 11.587 0.771 1.00 32.41 H new ATOM 0 HD3 ARG B 132 -6.368 11.072 -0.523 1.00 32.41 H new ATOM 0 HE ARG B 132 -8.849 9.783 -0.974 1.00 4.52 H new ATOM 0 HH11 ARG B 132 -7.575 13.087 -0.932 1.00 72.01 H new ATOM 0 HH12 ARG B 132 -8.805 13.688 -2.049 1.00 72.01 H new ATOM 0 HH21 ARG B 132 -10.406 10.563 -2.405 1.00 72.51 H new ATOM 0 HH22 ARG B 132 -10.401 12.265 -2.879 1.00 72.51 H new