USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 482 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 115 SER OG : rot -163:sc= 0.0938 USER MOD Set 1.2: B 117 SER OG : rot 180:sc= -0.444 USER MOD Single : A 1 ALA N :NH3+ 151:sc= 0.00644 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -140:sc= 0.603 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.537 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00414 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 15:sc= 0.812 USER MOD Single : A 27 TYR OH : rot 180:sc= 0.00141 USER MOD Single : B 102 THR OG1 : rot 180:sc= 0 USER MOD Single : B 104 TYR OH : rot 30:sc=-0.00306 USER MOD Single : B 107 THR OG1 : rot 180:sc= 0.0111 USER MOD Single : B 112 THR OG1 : rot 180:sc=-0.000669 USER MOD Single : B 123 SER OG : rot 10:sc= 0.997 USER MOD Single : B 127 TYR OH : rot 180:sc= -0.0626 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.110 -1.172 4.927 1.00 74.52 N ATOM 2 CA ALA A 1 -10.521 -1.070 3.603 1.00 3.10 C ATOM 3 C ALA A 1 -9.523 -2.179 3.412 1.00 12.51 C ATOM 4 O ALA A 1 -8.678 -2.403 4.278 1.00 61.23 O ATOM 5 CB ALA A 1 -9.846 0.285 3.422 1.00 4.05 C ATOM 0 H1 ALA A 1 -11.388 -0.226 5.257 1.00 74.52 H new ATOM 0 H2 ALA A 1 -11.949 -1.785 4.887 1.00 74.52 H new ATOM 0 H3 ALA A 1 -10.415 -1.578 5.586 1.00 74.52 H new ATOM 0 HA ALA A 1 -11.308 -1.161 2.855 1.00 3.10 H new ATOM 0 HB1 ALA A 1 -9.410 0.344 2.425 1.00 4.05 H new ATOM 0 HB2 ALA A 1 -10.584 1.078 3.543 1.00 4.05 H new ATOM 0 HB3 ALA A 1 -9.061 0.403 4.169 1.00 4.05 H new ATOM 13 N THR A 2 -9.616 -2.891 2.316 1.00 73.03 N ATOM 14 CA THR A 2 -8.670 -3.926 2.059 1.00 71.31 C ATOM 15 C THR A 2 -7.798 -3.492 0.935 1.00 51.41 C ATOM 16 O THR A 2 -8.236 -3.426 -0.225 1.00 50.15 O ATOM 17 CB THR A 2 -9.365 -5.239 1.691 1.00 43.44 C ATOM 18 OG1 THR A 2 -10.319 -5.575 2.705 1.00 54.40 O ATOM 19 CG2 THR A 2 -8.364 -6.378 1.542 1.00 34.22 C ATOM 0 H THR A 2 -10.332 -2.768 1.600 1.00 73.03 H new ATOM 0 HA THR A 2 -8.083 -4.103 2.960 1.00 71.31 H new ATOM 0 HB THR A 2 -9.866 -5.099 0.733 1.00 43.44 H new ATOM 0 HG1 THR A 2 -10.294 -6.541 2.870 1.00 54.40 H new ATOM 0 HG21 THR A 2 -8.892 -7.295 1.280 1.00 34.22 H new ATOM 0 HG22 THR A 2 -7.650 -6.134 0.756 1.00 34.22 H new ATOM 0 HG23 THR A 2 -7.833 -6.521 2.483 1.00 34.22 H new ATOM 27 N CYS A 3 -6.576 -3.230 1.259 1.00 3.15 N ATOM 28 CA CYS A 3 -5.628 -2.763 0.313 1.00 13.21 C ATOM 29 C CYS A 3 -4.397 -3.630 0.526 1.00 63.01 C ATOM 30 O CYS A 3 -4.257 -4.234 1.602 1.00 63.04 O ATOM 31 CB CYS A 3 -5.263 -1.284 0.602 1.00 25.05 C ATOM 32 SG CYS A 3 -6.642 -0.100 1.025 1.00 74.50 S ATOM 0 H CYS A 3 -6.206 -3.337 2.203 1.00 3.15 H new ATOM 0 HA CYS A 3 -6.014 -2.819 -0.705 1.00 13.21 H new ATOM 0 HB2 CYS A 3 -4.550 -1.272 1.426 1.00 25.05 H new ATOM 0 HB3 CYS A 3 -4.745 -0.892 -0.273 1.00 25.05 H new ATOM 37 N TYR A 4 -3.517 -3.700 -0.437 1.00 42.40 N ATOM 38 CA TYR A 4 -2.345 -4.544 -0.326 1.00 62.30 C ATOM 39 C TYR A 4 -1.253 -4.085 -1.240 1.00 22.32 C ATOM 40 O TYR A 4 -1.522 -3.478 -2.290 1.00 42.34 O ATOM 41 CB TYR A 4 -2.677 -6.045 -0.504 1.00 42.22 C ATOM 42 CG TYR A 4 -3.496 -6.389 -1.727 1.00 72.43 C ATOM 43 CD1 TYR A 4 -2.901 -6.613 -2.957 1.00 41.21 C ATOM 44 CD2 TYR A 4 -4.878 -6.507 -1.633 1.00 43.50 C ATOM 45 CE1 TYR A 4 -3.659 -6.945 -4.057 1.00 23.32 C ATOM 46 CE2 TYR A 4 -5.641 -6.833 -2.725 1.00 52.13 C ATOM 47 CZ TYR A 4 -5.034 -7.053 -3.933 1.00 44.33 C ATOM 48 OH TYR A 4 -5.800 -7.395 -5.023 1.00 60.34 O ATOM 0 H TYR A 4 -3.585 -3.182 -1.313 1.00 42.40 H new ATOM 0 HA TYR A 4 -1.972 -4.442 0.693 1.00 62.30 H new ATOM 0 HB2 TYR A 4 -1.742 -6.604 -0.545 1.00 42.22 H new ATOM 0 HB3 TYR A 4 -3.214 -6.388 0.380 1.00 42.22 H new ATOM 0 HD1 TYR A 4 -1.829 -6.526 -3.055 1.00 41.21 H new ATOM 0 HD2 TYR A 4 -5.360 -6.339 -0.681 1.00 43.50 H new ATOM 0 HE1 TYR A 4 -3.184 -7.120 -5.011 1.00 23.32 H new ATOM 0 HE2 TYR A 4 -6.714 -6.916 -2.633 1.00 52.13 H new ATOM 0 HH TYR A 4 -6.744 -7.427 -4.762 1.00 60.34 H new ATOM 58 N CYS A 5 -0.037 -4.360 -0.842 1.00 2.10 N ATOM 59 CA CYS A 5 1.130 -3.924 -1.556 1.00 12.34 C ATOM 60 C CYS A 5 1.498 -4.944 -2.637 1.00 33.45 C ATOM 61 O CYS A 5 2.161 -5.951 -2.361 1.00 74.03 O ATOM 62 CB CYS A 5 2.289 -3.745 -0.564 1.00 71.15 C ATOM 63 SG CYS A 5 1.850 -2.757 0.901 1.00 43.41 S ATOM 0 H CYS A 5 0.170 -4.900 -0.002 1.00 2.10 H new ATOM 0 HA CYS A 5 0.927 -2.971 -2.044 1.00 12.34 H new ATOM 0 HB2 CYS A 5 2.633 -4.727 -0.240 1.00 71.15 H new ATOM 0 HB3 CYS A 5 3.124 -3.268 -1.077 1.00 71.15 H new ATOM 68 N ARG A 6 1.028 -4.710 -3.849 1.00 73.03 N ATOM 69 CA ARG A 6 1.291 -5.609 -4.964 1.00 53.11 C ATOM 70 C ARG A 6 2.517 -5.182 -5.746 1.00 52.23 C ATOM 71 O ARG A 6 2.715 -4.006 -6.004 1.00 73.42 O ATOM 72 CB ARG A 6 0.083 -5.733 -5.921 1.00 2.52 C ATOM 73 CG ARG A 6 -0.509 -4.401 -6.353 1.00 71.33 C ATOM 74 CD ARG A 6 -1.386 -4.534 -7.576 1.00 73.42 C ATOM 75 NE ARG A 6 -2.150 -3.293 -7.885 1.00 53.35 N ATOM 76 CZ ARG A 6 -2.355 -2.788 -9.119 1.00 24.12 C ATOM 77 NH1 ARG A 6 -1.584 -3.148 -10.116 1.00 75.51 N ATOM 78 NH2 ARG A 6 -3.298 -1.870 -9.329 1.00 3.40 N ATOM 0 H ARG A 6 0.458 -3.899 -4.090 1.00 73.03 H new ATOM 0 HA ARG A 6 1.474 -6.589 -4.522 1.00 53.11 H new ATOM 0 HB2 ARG A 6 0.392 -6.285 -6.808 1.00 2.52 H new ATOM 0 HB3 ARG A 6 -0.694 -6.322 -5.433 1.00 2.52 H new ATOM 0 HG2 ARG A 6 -1.093 -3.982 -5.533 1.00 71.33 H new ATOM 0 HG3 ARG A 6 0.297 -3.698 -6.561 1.00 71.33 H new ATOM 0 HD2 ARG A 6 -0.766 -4.795 -8.434 1.00 73.42 H new ATOM 0 HD3 ARG A 6 -2.086 -5.356 -7.426 1.00 73.42 H new ATOM 0 HE ARG A 6 -2.551 -2.783 -7.098 1.00 53.35 H new ATOM 0 HH11 ARG A 6 -0.826 -3.812 -9.960 1.00 75.51 H new ATOM 0 HH12 ARG A 6 -1.742 -2.764 -11.048 1.00 75.51 H new ATOM 0 HH21 ARG A 6 -3.873 -1.543 -8.553 1.00 3.40 H new ATOM 0 HH22 ARG A 6 -3.445 -1.495 -10.266 1.00 3.40 H new ATOM 92 N THR A 7 3.314 -6.144 -6.145 1.00 41.21 N ATOM 93 CA THR A 7 4.522 -5.892 -6.912 1.00 44.03 C ATOM 94 C THR A 7 4.219 -5.814 -8.410 1.00 44.53 C ATOM 95 O THR A 7 5.121 -5.573 -9.234 1.00 14.22 O ATOM 96 CB THR A 7 5.549 -7.015 -6.668 1.00 43.34 C ATOM 97 OG1 THR A 7 4.937 -8.292 -6.934 1.00 43.10 O ATOM 98 CG2 THR A 7 6.057 -6.991 -5.243 1.00 12.50 C ATOM 0 H THR A 7 3.147 -7.131 -5.948 1.00 41.21 H new ATOM 0 HA THR A 7 4.930 -4.936 -6.583 1.00 44.03 H new ATOM 0 HB THR A 7 6.394 -6.856 -7.338 1.00 43.34 H new ATOM 0 HG1 THR A 7 5.590 -9.006 -6.781 1.00 43.10 H new ATOM 0 HG21 THR A 7 6.780 -7.794 -5.101 1.00 12.50 H new ATOM 0 HG22 THR A 7 6.536 -6.032 -5.044 1.00 12.50 H new ATOM 0 HG23 THR A 7 5.222 -7.129 -4.557 1.00 12.50 H new ATOM 106 N GLY A 8 2.954 -5.975 -8.749 1.00 53.55 N ATOM 107 CA GLY A 8 2.543 -6.049 -10.108 1.00 42.45 C ATOM 108 C GLY A 8 1.113 -5.663 -10.247 1.00 1.41 C ATOM 109 O GLY A 8 0.744 -4.541 -9.904 1.00 31.20 O ATOM 0 H GLY A 8 2.192 -6.057 -8.076 1.00 53.55 H new ATOM 0 HA2 GLY A 8 3.163 -5.391 -10.717 1.00 42.45 H new ATOM 0 HA3 GLY A 8 2.689 -7.062 -10.483 1.00 42.45 H new ATOM 113 N ARG A 9 0.294 -6.576 -10.689 1.00 53.11 N ATOM 114 CA ARG A 9 -1.103 -6.287 -10.900 1.00 43.52 C ATOM 115 C ARG A 9 -1.969 -7.037 -9.888 1.00 23.23 C ATOM 116 O ARG A 9 -1.460 -7.774 -9.052 1.00 71.12 O ATOM 117 CB ARG A 9 -1.520 -6.649 -12.327 1.00 33.41 C ATOM 118 CG ARG A 9 -1.447 -8.124 -12.649 1.00 5.03 C ATOM 119 CD ARG A 9 -1.845 -8.389 -14.086 1.00 1.21 C ATOM 120 NE ARG A 9 -1.921 -9.819 -14.384 1.00 12.15 N ATOM 121 CZ ARG A 9 -2.406 -10.332 -15.528 1.00 71.41 C ATOM 122 NH1 ARG A 9 -2.764 -9.521 -16.530 1.00 51.32 N ATOM 123 NH2 ARG A 9 -2.504 -11.649 -15.677 1.00 5.32 N ATOM 0 H ARG A 9 0.569 -7.533 -10.912 1.00 53.11 H new ATOM 0 HA ARG A 9 -1.253 -5.217 -10.757 1.00 43.52 H new ATOM 0 HB2 ARG A 9 -2.541 -6.305 -12.491 1.00 33.41 H new ATOM 0 HB3 ARG A 9 -0.884 -6.106 -13.026 1.00 33.41 H new ATOM 0 HG2 ARG A 9 -0.434 -8.487 -12.476 1.00 5.03 H new ATOM 0 HG3 ARG A 9 -2.103 -8.679 -11.978 1.00 5.03 H new ATOM 0 HD2 ARG A 9 -2.812 -7.926 -14.285 1.00 1.21 H new ATOM 0 HD3 ARG A 9 -1.123 -7.918 -14.754 1.00 1.21 H new ATOM 0 HE ARG A 9 -1.583 -10.471 -13.676 1.00 12.15 H new ATOM 0 HH11 ARG A 9 -2.669 -8.511 -16.427 1.00 51.32 H new ATOM 0 HH12 ARG A 9 -3.132 -9.913 -17.397 1.00 51.32 H new ATOM 0 HH21 ARG A 9 -2.211 -12.271 -14.923 1.00 5.32 H new ATOM 0 HH22 ARG A 9 -2.872 -12.038 -16.545 1.00 5.32 H new ATOM 137 N CYS A 10 -3.254 -6.814 -9.958 1.00 54.50 N ATOM 138 CA CYS A 10 -4.229 -7.490 -9.148 1.00 53.21 C ATOM 139 C CYS A 10 -5.457 -7.633 -10.001 1.00 0.51 C ATOM 140 O CYS A 10 -5.504 -7.017 -11.080 1.00 13.14 O ATOM 141 CB CYS A 10 -4.493 -6.759 -7.805 1.00 3.22 C ATOM 142 SG CYS A 10 -4.889 -5.011 -7.938 1.00 1.53 S ATOM 0 H CYS A 10 -3.663 -6.136 -10.601 1.00 54.50 H new ATOM 0 HA CYS A 10 -3.871 -8.472 -8.839 1.00 53.21 H new ATOM 0 HB2 CYS A 10 -5.314 -7.261 -7.294 1.00 3.22 H new ATOM 0 HB3 CYS A 10 -3.611 -6.866 -7.174 1.00 3.22 H new ATOM 147 N ALA A 11 -6.438 -8.415 -9.579 1.00 25.20 N ATOM 148 CA ALA A 11 -7.591 -8.678 -10.429 1.00 20.55 C ATOM 149 C ALA A 11 -8.446 -7.433 -10.554 1.00 12.04 C ATOM 150 O ALA A 11 -9.206 -7.274 -11.518 1.00 23.22 O ATOM 151 CB ALA A 11 -8.400 -9.853 -9.897 1.00 50.22 C ATOM 0 H ALA A 11 -6.461 -8.873 -8.668 1.00 25.20 H new ATOM 0 HA ALA A 11 -7.236 -8.947 -11.424 1.00 20.55 H new ATOM 0 HB1 ALA A 11 -9.256 -10.030 -10.548 1.00 50.22 H new ATOM 0 HB2 ALA A 11 -7.773 -10.744 -9.871 1.00 50.22 H new ATOM 0 HB3 ALA A 11 -8.751 -9.627 -8.890 1.00 50.22 H new ATOM 157 N THR A 12 -8.316 -6.545 -9.605 1.00 42.20 N ATOM 158 CA THR A 12 -8.919 -5.269 -9.728 1.00 52.33 C ATOM 159 C THR A 12 -7.963 -4.350 -10.542 1.00 11.23 C ATOM 160 O THR A 12 -7.185 -3.548 -10.013 1.00 1.51 O ATOM 161 CB THR A 12 -9.345 -4.659 -8.347 1.00 4.33 C ATOM 162 OG1 THR A 12 -9.960 -3.375 -8.515 1.00 60.51 O ATOM 163 CG2 THR A 12 -8.173 -4.564 -7.374 1.00 53.43 C ATOM 0 H THR A 12 -7.794 -6.693 -8.741 1.00 42.20 H new ATOM 0 HA THR A 12 -9.859 -5.365 -10.271 1.00 52.33 H new ATOM 0 HB THR A 12 -10.077 -5.341 -7.915 1.00 4.33 H new ATOM 0 HG1 THR A 12 -10.217 -3.018 -7.639 1.00 60.51 H new ATOM 0 HG21 THR A 12 -8.516 -4.136 -6.432 1.00 53.43 H new ATOM 0 HG22 THR A 12 -7.768 -5.560 -7.194 1.00 53.43 H new ATOM 0 HG23 THR A 12 -7.397 -3.928 -7.800 1.00 53.43 H new ATOM 171 N ARG A 13 -7.973 -4.566 -11.838 1.00 73.43 N ATOM 172 CA ARG A 13 -7.114 -3.848 -12.751 1.00 54.32 C ATOM 173 C ARG A 13 -7.545 -2.413 -12.870 1.00 13.34 C ATOM 174 O ARG A 13 -8.706 -2.088 -12.619 1.00 20.22 O ATOM 175 CB ARG A 13 -7.091 -4.544 -14.105 1.00 5.31 C ATOM 176 CG ARG A 13 -6.432 -5.907 -14.072 1.00 45.42 C ATOM 177 CD ARG A 13 -4.913 -5.781 -14.015 1.00 43.21 C ATOM 178 NE ARG A 13 -4.380 -5.290 -15.304 1.00 33.54 N ATOM 179 CZ ARG A 13 -3.194 -4.705 -15.501 1.00 70.14 C ATOM 180 NH1 ARG A 13 -2.442 -4.347 -14.478 1.00 60.22 N ATOM 181 NH2 ARG A 13 -2.791 -4.438 -16.735 1.00 22.51 N ATOM 0 H ARG A 13 -8.581 -5.249 -12.290 1.00 73.43 H new ATOM 0 HA ARG A 13 -6.098 -3.849 -12.356 1.00 54.32 H new ATOM 0 HB2 ARG A 13 -8.114 -4.652 -14.466 1.00 5.31 H new ATOM 0 HB3 ARG A 13 -6.565 -3.912 -14.821 1.00 5.31 H new ATOM 0 HG2 ARG A 13 -6.787 -6.465 -13.205 1.00 45.42 H new ATOM 0 HG3 ARG A 13 -6.720 -6.475 -14.956 1.00 45.42 H new ATOM 0 HD2 ARG A 13 -4.630 -5.097 -13.215 1.00 43.21 H new ATOM 0 HD3 ARG A 13 -4.472 -6.749 -13.778 1.00 43.21 H new ATOM 0 HE ARG A 13 -4.976 -5.409 -16.123 1.00 33.54 H new ATOM 0 HH11 ARG A 13 -2.764 -4.516 -13.525 1.00 60.22 H new ATOM 0 HH12 ARG A 13 -1.539 -3.901 -14.640 1.00 60.22 H new ATOM 0 HH21 ARG A 13 -3.385 -4.679 -17.529 1.00 22.51 H new ATOM 0 HH22 ARG A 13 -1.887 -3.992 -16.891 1.00 22.51 H new ATOM 195 N GLU A 14 -6.585 -1.550 -13.206 1.00 33.34 N ATOM 196 CA GLU A 14 -6.770 -0.097 -13.331 1.00 41.22 C ATOM 197 C GLU A 14 -6.906 0.573 -11.962 1.00 42.01 C ATOM 198 O GLU A 14 -6.724 1.792 -11.833 1.00 65.02 O ATOM 199 CB GLU A 14 -7.945 0.270 -14.253 1.00 21.33 C ATOM 200 CG GLU A 14 -7.803 -0.267 -15.666 1.00 72.22 C ATOM 201 CD GLU A 14 -8.959 0.114 -16.544 1.00 65.41 C ATOM 202 OE1 GLU A 14 -9.960 -0.619 -16.583 1.00 65.25 O ATOM 203 OE2 GLU A 14 -8.884 1.161 -17.225 1.00 70.22 O ATOM 0 H GLU A 14 -5.630 -1.847 -13.405 1.00 33.34 H new ATOM 0 HA GLU A 14 -5.867 0.290 -13.803 1.00 41.22 H new ATOM 0 HB2 GLU A 14 -8.869 -0.113 -13.819 1.00 21.33 H new ATOM 0 HB3 GLU A 14 -8.038 1.355 -14.294 1.00 21.33 H new ATOM 0 HG2 GLU A 14 -6.879 0.110 -16.104 1.00 72.22 H new ATOM 0 HG3 GLU A 14 -7.719 -1.353 -15.632 1.00 72.22 H new ATOM 210 N SER A 15 -7.189 -0.216 -10.943 1.00 13.12 N ATOM 211 CA SER A 15 -7.347 0.291 -9.629 1.00 5.22 C ATOM 212 C SER A 15 -6.004 0.389 -8.934 1.00 64.02 C ATOM 213 O SER A 15 -5.596 -0.482 -8.177 1.00 13.42 O ATOM 214 CB SER A 15 -8.365 -0.527 -8.811 1.00 10.31 C ATOM 215 OG SER A 15 -8.623 0.078 -7.546 1.00 24.14 O ATOM 0 H SER A 15 -7.312 -1.225 -11.022 1.00 13.12 H new ATOM 0 HA SER A 15 -7.759 1.297 -9.705 1.00 5.22 H new ATOM 0 HB2 SER A 15 -9.296 -0.615 -9.370 1.00 10.31 H new ATOM 0 HB3 SER A 15 -7.986 -1.538 -8.662 1.00 10.31 H new ATOM 0 HG SER A 15 -9.273 -0.463 -7.051 1.00 24.14 H new ATOM 221 N LEU A 16 -5.258 1.368 -9.318 1.00 50.14 N ATOM 222 CA LEU A 16 -4.051 1.686 -8.652 1.00 13.40 C ATOM 223 C LEU A 16 -4.360 2.881 -7.783 1.00 3.31 C ATOM 224 O LEU A 16 -4.707 3.959 -8.269 1.00 4.33 O ATOM 225 CB LEU A 16 -2.887 1.863 -9.671 1.00 21.32 C ATOM 226 CG LEU A 16 -1.443 2.124 -9.172 1.00 11.50 C ATOM 227 CD1 LEU A 16 -0.503 2.112 -10.364 1.00 23.53 C ATOM 228 CD2 LEU A 16 -1.348 3.468 -8.478 1.00 33.23 C ATOM 0 H LEU A 16 -5.475 1.973 -10.110 1.00 50.14 H new ATOM 0 HA LEU A 16 -3.687 0.887 -8.007 1.00 13.40 H new ATOM 0 HB2 LEU A 16 -2.858 0.964 -10.287 1.00 21.32 H new ATOM 0 HB3 LEU A 16 -3.156 2.691 -10.327 1.00 21.32 H new ATOM 0 HG LEU A 16 -1.169 1.345 -8.460 1.00 11.50 H new ATOM 0 HD11 LEU A 16 0.517 2.295 -10.025 1.00 23.53 H new ATOM 0 HD12 LEU A 16 -0.553 1.141 -10.857 1.00 23.53 H new ATOM 0 HD13 LEU A 16 -0.797 2.892 -11.067 1.00 23.53 H new ATOM 0 HD21 LEU A 16 -0.326 3.630 -8.136 1.00 33.23 H new ATOM 0 HD22 LEU A 16 -1.627 4.258 -9.175 1.00 33.23 H new ATOM 0 HD23 LEU A 16 -2.023 3.484 -7.623 1.00 33.23 H new ATOM 240 N SER A 17 -4.283 2.665 -6.527 1.00 23.04 N ATOM 241 CA SER A 17 -4.688 3.630 -5.557 1.00 73.13 C ATOM 242 C SER A 17 -3.480 4.331 -4.936 1.00 61.41 C ATOM 243 O SER A 17 -3.612 5.373 -4.295 1.00 62.00 O ATOM 244 CB SER A 17 -5.475 2.893 -4.496 1.00 40.02 C ATOM 245 OG SER A 17 -6.486 2.082 -5.096 1.00 71.21 O ATOM 0 H SER A 17 -3.930 1.796 -6.126 1.00 23.04 H new ATOM 0 HA SER A 17 -5.296 4.403 -6.027 1.00 73.13 H new ATOM 0 HB2 SER A 17 -4.804 2.270 -3.904 1.00 40.02 H new ATOM 0 HB3 SER A 17 -5.932 3.608 -3.812 1.00 40.02 H new ATOM 0 HG SER A 17 -6.985 1.611 -4.397 1.00 71.21 H new ATOM 251 N GLY A 18 -2.322 3.755 -5.119 1.00 51.02 N ATOM 252 CA GLY A 18 -1.121 4.313 -4.570 1.00 43.52 C ATOM 253 C GLY A 18 0.073 3.535 -5.012 1.00 32.24 C ATOM 254 O GLY A 18 -0.083 2.422 -5.527 1.00 12.22 O ATOM 0 H GLY A 18 -2.187 2.894 -5.648 1.00 51.02 H new ATOM 0 HA2 GLY A 18 -1.021 5.352 -4.884 1.00 43.52 H new ATOM 0 HA3 GLY A 18 -1.179 4.313 -3.482 1.00 43.52 H new ATOM 258 N VAL A 19 1.247 4.103 -4.854 1.00 11.41 N ATOM 259 CA VAL A 19 2.494 3.443 -5.219 1.00 31.24 C ATOM 260 C VAL A 19 3.607 3.750 -4.264 1.00 44.12 C ATOM 261 O VAL A 19 3.647 4.816 -3.637 1.00 53.34 O ATOM 262 CB VAL A 19 2.991 3.758 -6.666 1.00 23.02 C ATOM 263 CG1 VAL A 19 2.194 3.001 -7.693 1.00 23.44 C ATOM 264 CG2 VAL A 19 2.939 5.253 -6.951 1.00 51.42 C ATOM 0 H VAL A 19 1.371 5.039 -4.468 1.00 11.41 H new ATOM 0 HA VAL A 19 2.241 2.384 -5.172 1.00 31.24 H new ATOM 0 HB VAL A 19 4.029 3.432 -6.732 1.00 23.02 H new ATOM 0 HG11 VAL A 19 2.564 3.241 -8.690 1.00 23.44 H new ATOM 0 HG12 VAL A 19 2.296 1.930 -7.516 1.00 23.44 H new ATOM 0 HG13 VAL A 19 1.144 3.282 -7.618 1.00 23.44 H new ATOM 0 HG21 VAL A 19 3.291 5.443 -7.965 1.00 51.42 H new ATOM 0 HG22 VAL A 19 1.913 5.607 -6.851 1.00 51.42 H new ATOM 0 HG23 VAL A 19 3.576 5.781 -6.242 1.00 51.42 H new ATOM 274 N CYS A 20 4.468 2.806 -4.143 1.00 74.11 N ATOM 275 CA CYS A 20 5.677 2.917 -3.395 1.00 54.34 C ATOM 276 C CYS A 20 6.692 1.967 -3.986 1.00 71.14 C ATOM 277 O CYS A 20 6.507 0.773 -3.966 1.00 12.34 O ATOM 278 CB CYS A 20 5.438 2.664 -1.878 1.00 73.31 C ATOM 279 SG CYS A 20 4.464 1.184 -1.446 1.00 53.31 S ATOM 0 H CYS A 20 4.348 1.892 -4.580 1.00 74.11 H new ATOM 0 HA CYS A 20 6.063 3.934 -3.464 1.00 54.34 H new ATOM 0 HB2 CYS A 20 6.408 2.590 -1.387 1.00 73.31 H new ATOM 0 HB3 CYS A 20 4.936 3.537 -1.461 1.00 73.31 H new ATOM 284 N GLU A 21 7.752 2.483 -4.536 1.00 51.21 N ATOM 285 CA GLU A 21 8.723 1.621 -5.151 1.00 54.20 C ATOM 286 C GLU A 21 9.825 1.373 -4.144 1.00 71.14 C ATOM 287 O GLU A 21 10.631 2.254 -3.822 1.00 71.35 O ATOM 288 CB GLU A 21 9.258 2.231 -6.457 1.00 15.51 C ATOM 289 CG GLU A 21 10.203 1.317 -7.231 1.00 14.13 C ATOM 290 CD GLU A 21 10.795 1.964 -8.473 1.00 61.02 C ATOM 291 OE1 GLU A 21 10.179 1.897 -9.549 1.00 32.31 O ATOM 292 OE2 GLU A 21 11.903 2.534 -8.388 1.00 34.31 O ATOM 0 H GLU A 21 7.966 3.480 -4.573 1.00 51.21 H new ATOM 0 HA GLU A 21 8.266 0.671 -5.429 1.00 54.20 H new ATOM 0 HB2 GLU A 21 8.414 2.489 -7.097 1.00 15.51 H new ATOM 0 HB3 GLU A 21 9.778 3.160 -6.225 1.00 15.51 H new ATOM 0 HG2 GLU A 21 11.014 1.005 -6.573 1.00 14.13 H new ATOM 0 HG3 GLU A 21 9.665 0.415 -7.523 1.00 14.13 H new ATOM 299 N ILE A 22 9.839 0.172 -3.636 1.00 4.45 N ATOM 300 CA ILE A 22 10.679 -0.203 -2.534 1.00 44.53 C ATOM 301 C ILE A 22 11.500 -1.411 -2.928 1.00 3.25 C ATOM 302 O ILE A 22 10.968 -2.354 -3.519 1.00 74.32 O ATOM 303 CB ILE A 22 9.796 -0.595 -1.324 1.00 13.13 C ATOM 304 CG1 ILE A 22 8.718 0.465 -1.089 1.00 14.54 C ATOM 305 CG2 ILE A 22 10.653 -0.754 -0.075 1.00 11.43 C ATOM 306 CD1 ILE A 22 7.697 0.059 -0.075 1.00 45.10 C ATOM 0 H ILE A 22 9.255 -0.588 -3.984 1.00 4.45 H new ATOM 0 HA ILE A 22 11.327 0.633 -2.273 1.00 44.53 H new ATOM 0 HB ILE A 22 9.311 -1.547 -1.541 1.00 13.13 H new ATOM 0 HG12 ILE A 22 9.194 1.390 -0.764 1.00 14.54 H new ATOM 0 HG13 ILE A 22 8.217 0.678 -2.033 1.00 14.54 H new ATOM 0 HG21 ILE A 22 10.020 -1.030 0.768 1.00 11.43 H new ATOM 0 HG22 ILE A 22 11.396 -1.534 -0.241 1.00 11.43 H new ATOM 0 HG23 ILE A 22 11.157 0.188 0.143 1.00 11.43 H new ATOM 0 HD11 ILE A 22 6.963 0.857 0.042 1.00 45.10 H new ATOM 0 HD12 ILE A 22 7.195 -0.850 -0.408 1.00 45.10 H new ATOM 0 HD13 ILE A 22 8.187 -0.126 0.881 1.00 45.10 H new ATOM 318 N SER A 23 12.780 -1.380 -2.604 1.00 34.15 N ATOM 319 CA SER A 23 13.742 -2.470 -2.878 1.00 51.24 C ATOM 320 C SER A 23 13.747 -2.918 -4.361 1.00 61.32 C ATOM 321 O SER A 23 14.009 -4.075 -4.669 1.00 43.11 O ATOM 322 CB SER A 23 13.496 -3.668 -1.910 1.00 64.34 C ATOM 323 OG SER A 23 12.157 -4.164 -1.988 1.00 11.42 O ATOM 0 H SER A 23 13.205 -0.583 -2.131 1.00 34.15 H new ATOM 0 HA SER A 23 14.740 -2.073 -2.690 1.00 51.24 H new ATOM 0 HB2 SER A 23 14.193 -4.472 -2.146 1.00 64.34 H new ATOM 0 HB3 SER A 23 13.706 -3.355 -0.887 1.00 64.34 H new ATOM 0 HG SER A 23 11.728 -3.821 -2.800 1.00 11.42 H new ATOM 329 N GLY A 24 13.501 -1.977 -5.272 1.00 70.25 N ATOM 330 CA GLY A 24 13.510 -2.297 -6.696 1.00 63.22 C ATOM 331 C GLY A 24 12.170 -2.815 -7.192 1.00 73.04 C ATOM 332 O GLY A 24 11.998 -3.111 -8.381 1.00 72.44 O ATOM 0 H GLY A 24 13.296 -1.002 -5.053 1.00 70.25 H new ATOM 0 HA2 GLY A 24 13.782 -1.406 -7.262 1.00 63.22 H new ATOM 0 HA3 GLY A 24 14.278 -3.045 -6.891 1.00 63.22 H new ATOM 336 N ARG A 25 11.232 -2.942 -6.296 1.00 11.44 N ATOM 337 CA ARG A 25 9.902 -3.387 -6.630 1.00 11.44 C ATOM 338 C ARG A 25 8.959 -2.284 -6.537 1.00 1.23 C ATOM 339 O ARG A 25 9.052 -1.448 -5.654 1.00 64.03 O ATOM 340 CB ARG A 25 9.443 -4.489 -5.720 1.00 44.34 C ATOM 341 CG ARG A 25 10.053 -5.800 -6.026 1.00 24.44 C ATOM 342 CD ARG A 25 9.846 -6.765 -4.885 1.00 70.13 C ATOM 343 NE ARG A 25 10.348 -8.104 -5.165 1.00 13.43 N ATOM 344 CZ ARG A 25 10.307 -9.122 -4.294 1.00 63.51 C ATOM 345 NH1 ARG A 25 9.875 -8.920 -3.043 1.00 5.41 N ATOM 346 NH2 ARG A 25 10.714 -10.325 -4.663 1.00 44.13 N ATOM 0 H ARG A 25 11.366 -2.739 -5.305 1.00 11.44 H new ATOM 0 HA ARG A 25 9.938 -3.764 -7.652 1.00 11.44 H new ATOM 0 HB2 ARG A 25 9.677 -4.220 -4.690 1.00 44.34 H new ATOM 0 HB3 ARG A 25 8.359 -4.577 -5.788 1.00 44.34 H new ATOM 0 HG2 ARG A 25 9.614 -6.207 -6.937 1.00 24.44 H new ATOM 0 HG3 ARG A 25 11.119 -5.675 -6.214 1.00 24.44 H new ATOM 0 HD2 ARG A 25 10.342 -6.377 -3.995 1.00 70.13 H new ATOM 0 HD3 ARG A 25 8.782 -6.824 -4.656 1.00 70.13 H new ATOM 0 HE ARG A 25 10.757 -8.278 -6.083 1.00 13.43 H new ATOM 0 HH11 ARG A 25 9.576 -7.990 -2.751 1.00 5.41 H new ATOM 0 HH12 ARG A 25 9.845 -9.696 -2.382 1.00 5.41 H new ATOM 0 HH21 ARG A 25 11.059 -10.478 -5.611 1.00 44.13 H new ATOM 0 HH22 ARG A 25 10.683 -11.100 -4.000 1.00 44.13 H new ATOM 360 N LEU A 26 8.050 -2.282 -7.407 1.00 62.11 N ATOM 361 CA LEU A 26 7.062 -1.273 -7.387 1.00 13.34 C ATOM 362 C LEU A 26 5.896 -1.839 -6.618 1.00 32.35 C ATOM 363 O LEU A 26 5.244 -2.782 -7.067 1.00 11.41 O ATOM 364 CB LEU A 26 6.574 -0.919 -8.785 1.00 34.32 C ATOM 365 CG LEU A 26 6.000 0.508 -8.973 1.00 14.23 C ATOM 366 CD1 LEU A 26 5.232 1.018 -7.780 1.00 23.43 C ATOM 367 CD2 LEU A 26 7.051 1.476 -9.406 1.00 35.21 C ATOM 0 H LEU A 26 7.957 -2.969 -8.155 1.00 62.11 H new ATOM 0 HA LEU A 26 7.478 -0.369 -6.942 1.00 13.34 H new ATOM 0 HB2 LEU A 26 7.404 -1.048 -9.480 1.00 34.32 H new ATOM 0 HB3 LEU A 26 5.805 -1.637 -9.071 1.00 34.32 H new ATOM 0 HG LEU A 26 5.270 0.423 -9.778 1.00 14.23 H new ATOM 0 HD11 LEU A 26 4.862 2.022 -7.988 1.00 23.43 H new ATOM 0 HD12 LEU A 26 4.390 0.355 -7.579 1.00 23.43 H new ATOM 0 HD13 LEU A 26 5.888 1.046 -6.910 1.00 23.43 H new ATOM 0 HD21 LEU A 26 6.608 2.464 -9.527 1.00 35.21 H new ATOM 0 HD22 LEU A 26 7.837 1.520 -8.653 1.00 35.21 H new ATOM 0 HD23 LEU A 26 7.476 1.151 -10.355 1.00 35.21 H new ATOM 379 N TYR A 27 5.660 -1.299 -5.486 1.00 60.33 N ATOM 380 CA TYR A 27 4.560 -1.693 -4.685 1.00 61.33 C ATOM 381 C TYR A 27 3.376 -0.796 -4.966 1.00 33.40 C ATOM 382 O TYR A 27 3.336 0.359 -4.572 1.00 64.42 O ATOM 383 CB TYR A 27 4.941 -1.734 -3.197 1.00 5.43 C ATOM 384 CG TYR A 27 5.865 -2.884 -2.854 1.00 74.44 C ATOM 385 CD1 TYR A 27 5.352 -4.150 -2.604 1.00 43.21 C ATOM 386 CD2 TYR A 27 7.244 -2.714 -2.788 1.00 31.14 C ATOM 387 CE1 TYR A 27 6.179 -5.214 -2.302 1.00 73.41 C ATOM 388 CE2 TYR A 27 8.082 -3.776 -2.482 1.00 40.22 C ATOM 389 CZ TYR A 27 7.541 -5.024 -2.239 1.00 50.42 C ATOM 390 OH TYR A 27 8.372 -6.098 -1.951 1.00 50.11 O ATOM 0 H TYR A 27 6.232 -0.559 -5.079 1.00 60.33 H new ATOM 0 HA TYR A 27 4.269 -2.710 -4.946 1.00 61.33 H new ATOM 0 HB2 TYR A 27 5.423 -0.795 -2.925 1.00 5.43 H new ATOM 0 HB3 TYR A 27 4.034 -1.813 -2.597 1.00 5.43 H new ATOM 0 HD1 TYR A 27 4.284 -4.306 -2.647 1.00 43.21 H new ATOM 0 HD2 TYR A 27 7.669 -1.739 -2.978 1.00 31.14 H new ATOM 0 HE1 TYR A 27 5.759 -6.191 -2.116 1.00 73.41 H new ATOM 0 HE2 TYR A 27 9.151 -3.628 -2.434 1.00 40.22 H new ATOM 0 HH TYR A 27 9.305 -5.797 -1.945 1.00 50.11 H new ATOM 400 N ARG A 28 2.463 -1.319 -5.723 1.00 4.41 N ATOM 401 CA ARG A 28 1.246 -0.637 -6.050 1.00 34.25 C ATOM 402 C ARG A 28 0.234 -0.989 -5.043 1.00 3.41 C ATOM 403 O ARG A 28 0.213 -2.107 -4.530 1.00 60.12 O ATOM 404 CB ARG A 28 0.732 -1.051 -7.413 1.00 21.24 C ATOM 405 CG ARG A 28 1.559 -0.599 -8.563 1.00 63.02 C ATOM 406 CD ARG A 28 1.171 -1.347 -9.802 1.00 25.03 C ATOM 407 NE ARG A 28 2.004 -0.992 -10.946 1.00 2.15 N ATOM 408 CZ ARG A 28 2.871 -1.814 -11.539 1.00 22.15 C ATOM 409 NH1 ARG A 28 3.175 -2.974 -10.981 1.00 61.23 N ATOM 410 NH2 ARG A 28 3.474 -1.448 -12.646 1.00 74.22 N ATOM 0 H ARG A 28 2.542 -2.247 -6.139 1.00 4.41 H new ATOM 0 HA ARG A 28 1.439 0.436 -6.064 1.00 34.25 H new ATOM 0 HB2 ARG A 28 0.660 -2.138 -7.442 1.00 21.24 H new ATOM 0 HB3 ARG A 28 -0.278 -0.661 -7.537 1.00 21.24 H new ATOM 0 HG2 ARG A 28 1.425 0.472 -8.718 1.00 63.02 H new ATOM 0 HG3 ARG A 28 2.615 -0.760 -8.347 1.00 63.02 H new ATOM 0 HD2 ARG A 28 1.249 -2.418 -9.617 1.00 25.03 H new ATOM 0 HD3 ARG A 28 0.127 -1.140 -10.037 1.00 25.03 H new ATOM 0 HE ARG A 28 1.917 -0.047 -11.319 1.00 2.15 H new ATOM 0 HH11 ARG A 28 2.746 -3.242 -10.095 1.00 61.23 H new ATOM 0 HH12 ARG A 28 3.838 -3.601 -11.437 1.00 61.23 H new ATOM 0 HH21 ARG A 28 3.280 -0.534 -13.054 1.00 74.22 H new ATOM 0 HH22 ARG A 28 4.137 -2.078 -13.098 1.00 74.22 H new ATOM 424 N LEU A 29 -0.589 -0.088 -4.754 1.00 51.11 N ATOM 425 CA LEU A 29 -1.587 -0.310 -3.803 1.00 61.24 C ATOM 426 C LEU A 29 -2.897 -0.379 -4.509 1.00 22.31 C ATOM 427 O LEU A 29 -3.319 0.594 -5.109 1.00 52.31 O ATOM 428 CB LEU A 29 -1.595 0.838 -2.793 1.00 33.11 C ATOM 429 CG LEU A 29 -0.246 1.161 -2.144 1.00 52.32 C ATOM 430 CD1 LEU A 29 -0.378 2.279 -1.143 1.00 1.52 C ATOM 431 CD2 LEU A 29 0.353 -0.051 -1.493 1.00 32.30 C ATOM 0 H LEU A 29 -0.596 0.842 -5.173 1.00 51.11 H new ATOM 0 HA LEU A 29 -1.404 -1.242 -3.269 1.00 61.24 H new ATOM 0 HB2 LEU A 29 -1.961 1.735 -3.293 1.00 33.11 H new ATOM 0 HB3 LEU A 29 -2.309 0.599 -2.005 1.00 33.11 H new ATOM 0 HG LEU A 29 0.425 1.487 -2.939 1.00 52.32 H new ATOM 0 HD11 LEU A 29 0.595 2.486 -0.699 1.00 1.52 H new ATOM 0 HD12 LEU A 29 -0.746 3.174 -1.644 1.00 1.52 H new ATOM 0 HD13 LEU A 29 -1.079 1.986 -0.361 1.00 1.52 H new ATOM 0 HD21 LEU A 29 1.310 0.213 -1.042 1.00 32.30 H new ATOM 0 HD22 LEU A 29 -0.322 -0.420 -0.721 1.00 32.30 H new ATOM 0 HD23 LEU A 29 0.507 -0.828 -2.242 1.00 32.30 H new ATOM 443 N CYS A 30 -3.499 -1.522 -4.520 1.00 1.25 N ATOM 444 CA CYS A 30 -4.836 -1.618 -5.021 1.00 61.13 C ATOM 445 C CYS A 30 -5.728 -1.935 -3.891 1.00 74.22 C ATOM 446 O CYS A 30 -5.362 -2.731 -3.008 1.00 32.14 O ATOM 447 CB CYS A 30 -5.006 -2.573 -6.227 1.00 44.40 C ATOM 448 SG CYS A 30 -4.452 -4.271 -6.071 1.00 42.04 S ATOM 0 H CYS A 30 -3.093 -2.398 -4.191 1.00 1.25 H new ATOM 0 HA CYS A 30 -5.113 -0.653 -5.446 1.00 61.13 H new ATOM 0 HB2 CYS A 30 -6.065 -2.594 -6.484 1.00 44.40 H new ATOM 0 HB3 CYS A 30 -4.481 -2.131 -7.074 1.00 44.40 H new ATOM 453 N CYS A 31 -6.846 -1.301 -3.843 1.00 10.43 N ATOM 454 CA CYS A 31 -7.695 -1.473 -2.728 1.00 50.50 C ATOM 455 C CYS A 31 -9.090 -1.705 -3.221 1.00 44.24 C ATOM 456 O CYS A 31 -9.522 -1.071 -4.192 1.00 71.53 O ATOM 457 CB CYS A 31 -7.606 -0.237 -1.842 1.00 13.31 C ATOM 458 SG CYS A 31 -8.246 -0.470 -0.176 1.00 41.43 S ATOM 0 H CYS A 31 -7.189 -0.663 -4.561 1.00 10.43 H new ATOM 0 HA CYS A 31 -7.394 -2.335 -2.133 1.00 50.50 H new ATOM 0 HB2 CYS A 31 -6.564 0.075 -1.778 1.00 13.31 H new ATOM 0 HB3 CYS A 31 -8.153 0.577 -2.318 1.00 13.31 H new ATOM 463 N ARG A 32 -9.805 -2.607 -2.578 1.00 62.22 N ATOM 464 CA ARG A 32 -11.145 -2.967 -3.052 1.00 74.42 C ATOM 465 C ARG A 32 -12.191 -1.991 -2.532 1.00 54.52 C ATOM 466 O ARG A 32 -11.844 -0.948 -1.954 1.00 44.31 O ATOM 467 CB ARG A 32 -11.508 -4.400 -2.659 1.00 43.44 C ATOM 468 CG ARG A 32 -11.603 -4.618 -1.169 1.00 65.12 C ATOM 469 CD ARG A 32 -11.938 -6.059 -0.839 1.00 64.40 C ATOM 470 NE ARG A 32 -12.102 -6.270 0.602 1.00 14.44 N ATOM 471 CZ ARG A 32 -12.953 -7.125 1.171 1.00 74.13 C ATOM 472 NH1 ARG A 32 -13.791 -7.849 0.433 1.00 55.51 N ATOM 473 NH2 ARG A 32 -12.956 -7.250 2.486 1.00 73.41 N ATOM 0 H ARG A 32 -9.497 -3.101 -1.741 1.00 62.22 H new ATOM 0 HA ARG A 32 -11.133 -2.908 -4.140 1.00 74.42 H new ATOM 0 HB2 ARG A 32 -12.462 -4.662 -3.116 1.00 43.44 H new ATOM 0 HB3 ARG A 32 -10.761 -5.080 -3.069 1.00 43.44 H new ATOM 0 HG2 ARG A 32 -10.658 -4.346 -0.699 1.00 65.12 H new ATOM 0 HG3 ARG A 32 -12.366 -3.961 -0.752 1.00 65.12 H new ATOM 0 HD2 ARG A 32 -12.855 -6.345 -1.354 1.00 64.40 H new ATOM 0 HD3 ARG A 32 -11.147 -6.709 -1.213 1.00 64.40 H new ATOM 0 HE ARG A 32 -11.514 -5.715 1.224 1.00 14.44 H new ATOM 0 HH11 ARG A 32 -13.788 -7.754 -0.583 1.00 55.51 H new ATOM 0 HH12 ARG A 32 -14.436 -8.499 0.883 1.00 55.51 H new ATOM 0 HH21 ARG A 32 -12.313 -6.697 3.052 1.00 73.41 H new ATOM 0 HH22 ARG A 32 -13.601 -7.900 2.935 1.00 73.41 H new TER 487 ARG A 32 ATOM 488 N ALA B 101 -10.158 5.822 -4.323 1.00 5.50 N ATOM 489 CA ALA B 101 -9.176 5.087 -3.548 1.00 24.02 C ATOM 490 C ALA B 101 -7.810 5.734 -3.647 1.00 23.11 C ATOM 491 O ALA B 101 -7.117 5.598 -4.665 1.00 51.44 O ATOM 492 CB ALA B 101 -9.096 3.630 -4.007 1.00 34.22 C ATOM 0 HA ALA B 101 -9.497 5.109 -2.507 1.00 24.02 H new ATOM 0 HB1 ALA B 101 -8.353 3.101 -3.410 1.00 34.22 H new ATOM 0 HB2 ALA B 101 -10.069 3.155 -3.880 1.00 34.22 H new ATOM 0 HB3 ALA B 101 -8.809 3.595 -5.058 1.00 34.22 H new ATOM 498 N THR B 102 -7.457 6.487 -2.651 1.00 12.43 N ATOM 499 CA THR B 102 -6.139 7.040 -2.574 1.00 23.13 C ATOM 500 C THR B 102 -5.435 6.388 -1.395 1.00 54.04 C ATOM 501 O THR B 102 -5.803 6.612 -0.242 1.00 71.44 O ATOM 502 CB THR B 102 -6.212 8.566 -2.375 1.00 1.23 C ATOM 503 OG1 THR B 102 -6.945 9.152 -3.465 1.00 63.22 O ATOM 504 CG2 THR B 102 -4.822 9.185 -2.300 1.00 63.14 C ATOM 0 H THR B 102 -8.069 6.735 -1.873 1.00 12.43 H new ATOM 0 HA THR B 102 -5.591 6.850 -3.497 1.00 23.13 H new ATOM 0 HB THR B 102 -6.719 8.765 -1.431 1.00 1.23 H new ATOM 0 HG1 THR B 102 -6.995 10.123 -3.341 1.00 63.22 H new ATOM 0 HG21 THR B 102 -4.911 10.262 -2.159 1.00 63.14 H new ATOM 0 HG22 THR B 102 -4.276 8.753 -1.461 1.00 63.14 H new ATOM 0 HG23 THR B 102 -4.283 8.983 -3.226 1.00 63.14 H new ATOM 512 N CYS B 103 -4.443 5.594 -1.679 1.00 60.05 N ATOM 513 CA CYS B 103 -3.758 4.846 -0.658 1.00 31.24 C ATOM 514 C CYS B 103 -2.303 5.279 -0.634 1.00 12.42 C ATOM 515 O CYS B 103 -1.795 5.794 -1.632 1.00 21.42 O ATOM 516 CB CYS B 103 -3.819 3.337 -0.963 1.00 61.04 C ATOM 517 SG CYS B 103 -5.483 2.579 -1.276 1.00 23.12 S ATOM 0 H CYS B 103 -4.085 5.445 -2.622 1.00 60.05 H new ATOM 0 HA CYS B 103 -4.236 5.034 0.304 1.00 31.24 H new ATOM 0 HB2 CYS B 103 -3.196 3.147 -1.837 1.00 61.04 H new ATOM 0 HB3 CYS B 103 -3.363 2.808 -0.126 1.00 61.04 H new ATOM 522 N TYR B 104 -1.630 5.066 0.477 1.00 64.51 N ATOM 523 CA TYR B 104 -0.238 5.439 0.605 1.00 5.30 C ATOM 524 C TYR B 104 0.490 4.576 1.616 1.00 33.43 C ATOM 525 O TYR B 104 -0.051 4.252 2.691 1.00 72.00 O ATOM 526 CB TYR B 104 -0.044 6.965 0.832 1.00 33.01 C ATOM 527 CG TYR B 104 -0.885 7.590 1.930 1.00 22.45 C ATOM 528 CD1 TYR B 104 -2.184 8.016 1.667 1.00 14.32 C ATOM 529 CD2 TYR B 104 -0.385 7.778 3.211 1.00 55.54 C ATOM 530 CE1 TYR B 104 -2.957 8.596 2.640 1.00 74.34 C ATOM 531 CE2 TYR B 104 -1.158 8.368 4.194 1.00 54.23 C ATOM 532 CZ TYR B 104 -2.444 8.775 3.901 1.00 12.12 C ATOM 533 OH TYR B 104 -3.224 9.360 4.874 1.00 34.22 O ATOM 0 H TYR B 104 -2.029 4.633 1.310 1.00 64.51 H new ATOM 0 HA TYR B 104 0.235 5.235 -0.355 1.00 5.30 H new ATOM 0 HB2 TYR B 104 1.006 7.147 1.059 1.00 33.01 H new ATOM 0 HB3 TYR B 104 -0.262 7.481 -0.103 1.00 33.01 H new ATOM 0 HD1 TYR B 104 -2.592 7.887 0.675 1.00 14.32 H new ATOM 0 HD2 TYR B 104 0.621 7.459 3.443 1.00 55.54 H new ATOM 0 HE1 TYR B 104 -3.965 8.911 2.415 1.00 74.34 H new ATOM 0 HE2 TYR B 104 -0.757 8.510 5.187 1.00 54.23 H new ATOM 0 HH TYR B 104 -4.167 9.156 4.703 1.00 34.22 H new ATOM 543 N CYS B 105 1.690 4.177 1.249 1.00 61.33 N ATOM 544 CA CYS B 105 2.514 3.283 2.043 1.00 73.24 C ATOM 545 C CYS B 105 3.229 4.082 3.127 1.00 41.12 C ATOM 546 O CYS B 105 4.084 4.919 2.819 1.00 61.44 O ATOM 547 CB CYS B 105 3.563 2.620 1.126 1.00 33.20 C ATOM 548 SG CYS B 105 2.870 1.910 -0.403 1.00 33.32 S ATOM 0 H CYS B 105 2.130 4.469 0.376 1.00 61.33 H new ATOM 0 HA CYS B 105 1.889 2.519 2.506 1.00 73.24 H new ATOM 0 HB2 CYS B 105 4.318 3.360 0.861 1.00 33.20 H new ATOM 0 HB3 CYS B 105 4.071 1.832 1.682 1.00 33.20 H new ATOM 553 N ARG B 106 2.871 3.862 4.377 1.00 41.13 N ATOM 554 CA ARG B 106 3.507 4.572 5.459 1.00 31.05 C ATOM 555 C ARG B 106 4.238 3.694 6.428 1.00 30.11 C ATOM 556 O ARG B 106 3.743 2.655 6.859 1.00 51.51 O ATOM 557 CB ARG B 106 2.611 5.649 6.118 1.00 30.20 C ATOM 558 CG ARG B 106 1.168 5.260 6.408 1.00 23.10 C ATOM 559 CD ARG B 106 0.987 4.246 7.532 1.00 22.13 C ATOM 560 NE ARG B 106 -0.456 3.903 7.719 1.00 4.32 N ATOM 561 CZ ARG B 106 -1.052 3.521 8.878 1.00 32.32 C ATOM 562 NH1 ARG B 106 -0.367 3.450 9.984 1.00 65.54 N ATOM 563 NH2 ARG B 106 -2.350 3.219 8.911 1.00 24.41 N ATOM 0 H ARG B 106 2.148 3.202 4.663 1.00 41.13 H new ATOM 0 HA ARG B 106 4.301 5.143 4.978 1.00 31.05 H new ATOM 0 HB2 ARG B 106 3.077 5.950 7.057 1.00 30.20 H new ATOM 0 HB3 ARG B 106 2.603 6.526 5.471 1.00 30.20 H new ATOM 0 HG2 ARG B 106 0.608 6.161 6.658 1.00 23.10 H new ATOM 0 HG3 ARG B 106 0.727 4.853 5.498 1.00 23.10 H new ATOM 0 HD2 ARG B 106 1.553 3.342 7.305 1.00 22.13 H new ATOM 0 HD3 ARG B 106 1.391 4.651 8.460 1.00 22.13 H new ATOM 0 HE ARG B 106 -1.053 3.962 6.894 1.00 4.32 H new ATOM 0 HH11 ARG B 106 0.626 3.682 9.985 1.00 65.54 H new ATOM 0 HH12 ARG B 106 -0.824 3.162 10.849 1.00 65.54 H new ATOM 0 HH21 ARG B 106 -2.908 3.273 8.059 1.00 24.41 H new ATOM 0 HH22 ARG B 106 -2.785 2.933 9.788 1.00 24.41 H new ATOM 577 N THR B 107 5.407 4.142 6.781 1.00 23.35 N ATOM 578 CA THR B 107 6.340 3.420 7.633 1.00 33.14 C ATOM 579 C THR B 107 6.028 3.622 9.109 1.00 35.23 C ATOM 580 O THR B 107 6.865 3.366 9.985 1.00 23.21 O ATOM 581 CB THR B 107 7.779 3.891 7.339 1.00 43.35 C ATOM 582 OG1 THR B 107 7.862 5.323 7.454 1.00 12.05 O ATOM 583 CG2 THR B 107 8.192 3.491 5.949 1.00 42.52 C ATOM 0 H THR B 107 5.760 5.050 6.480 1.00 23.35 H new ATOM 0 HA THR B 107 6.241 2.357 7.413 1.00 33.14 H new ATOM 0 HB THR B 107 8.445 3.421 8.063 1.00 43.35 H new ATOM 0 HG1 THR B 107 8.779 5.614 7.268 1.00 12.05 H new ATOM 0 HG21 THR B 107 9.210 3.832 5.760 1.00 42.52 H new ATOM 0 HG22 THR B 107 8.149 2.406 5.855 1.00 42.52 H new ATOM 0 HG23 THR B 107 7.517 3.945 5.224 1.00 42.52 H new ATOM 591 N GLY B 108 4.837 4.045 9.380 1.00 4.23 N ATOM 592 CA GLY B 108 4.430 4.290 10.702 1.00 5.20 C ATOM 593 C GLY B 108 2.980 4.521 10.736 1.00 65.01 C ATOM 594 O GLY B 108 2.221 3.631 10.397 1.00 54.20 O ATOM 0 H GLY B 108 4.122 4.228 8.676 1.00 4.23 H new ATOM 0 HA2 GLY B 108 4.688 3.442 11.336 1.00 5.20 H new ATOM 0 HA3 GLY B 108 4.956 5.158 11.100 1.00 5.20 H new ATOM 598 N ARG B 109 2.590 5.710 11.077 1.00 3.31 N ATOM 599 CA ARG B 109 1.199 6.087 11.159 1.00 35.11 C ATOM 600 C ARG B 109 0.895 7.155 10.118 1.00 53.11 C ATOM 601 O ARG B 109 1.776 7.565 9.366 1.00 13.43 O ATOM 602 CB ARG B 109 0.866 6.611 12.561 1.00 14.11 C ATOM 603 CG ARG B 109 1.639 7.845 12.953 1.00 3.54 C ATOM 604 CD ARG B 109 1.257 8.325 14.333 1.00 13.23 C ATOM 605 NE ARG B 109 1.989 9.534 14.709 1.00 23.40 N ATOM 606 CZ ARG B 109 1.912 10.136 15.897 1.00 62.02 C ATOM 607 NH1 ARG B 109 1.175 9.610 16.863 1.00 22.54 N ATOM 608 NH2 ARG B 109 2.586 11.261 16.120 1.00 1.30 N ATOM 0 H ARG B 109 3.235 6.464 11.312 1.00 3.31 H new ATOM 0 HA ARG B 109 0.585 5.208 10.964 1.00 35.11 H new ATOM 0 HB2 ARG B 109 -0.200 6.831 12.612 1.00 14.11 H new ATOM 0 HB3 ARG B 109 1.064 5.824 13.289 1.00 14.11 H new ATOM 0 HG2 ARG B 109 2.707 7.630 12.925 1.00 3.54 H new ATOM 0 HG3 ARG B 109 1.454 8.637 12.227 1.00 3.54 H new ATOM 0 HD2 ARG B 109 0.186 8.524 14.365 1.00 13.23 H new ATOM 0 HD3 ARG B 109 1.457 7.538 15.060 1.00 13.23 H new ATOM 0 HE ARG B 109 2.605 9.948 14.010 1.00 23.40 H new ATOM 0 HH11 ARG B 109 0.664 8.742 16.700 1.00 22.54 H new ATOM 0 HH12 ARG B 109 1.118 10.072 17.770 1.00 22.54 H new ATOM 0 HH21 ARG B 109 3.163 11.665 15.382 1.00 1.30 H new ATOM 0 HH22 ARG B 109 2.526 11.720 17.029 1.00 1.30 H new ATOM 622 N CYS B 110 -0.335 7.568 10.062 1.00 14.33 N ATOM 623 CA CYS B 110 -0.787 8.626 9.197 1.00 73.44 C ATOM 624 C CYS B 110 -1.870 9.346 9.949 1.00 61.31 C ATOM 625 O CYS B 110 -2.301 8.837 10.985 1.00 23.23 O ATOM 626 CB CYS B 110 -1.246 8.090 7.818 1.00 12.35 C ATOM 627 SG CYS B 110 -2.356 6.683 7.888 1.00 51.12 S ATOM 0 H CYS B 110 -1.079 7.168 10.634 1.00 14.33 H new ATOM 0 HA CYS B 110 0.020 9.317 8.954 1.00 73.44 H new ATOM 0 HB2 CYS B 110 -1.739 8.897 7.276 1.00 12.35 H new ATOM 0 HB3 CYS B 110 -0.364 7.811 7.241 1.00 12.35 H new ATOM 632 N ALA B 111 -2.320 10.498 9.488 1.00 24.32 N ATOM 633 CA ALA B 111 -3.290 11.264 10.270 1.00 43.13 C ATOM 634 C ALA B 111 -4.644 10.564 10.283 1.00 74.23 C ATOM 635 O ALA B 111 -5.477 10.811 11.165 1.00 30.22 O ATOM 636 CB ALA B 111 -3.405 12.693 9.762 1.00 54.25 C ATOM 0 H ALA B 111 -2.043 10.921 8.602 1.00 24.32 H new ATOM 0 HA ALA B 111 -2.931 11.316 11.298 1.00 43.13 H new ATOM 0 HB1 ALA B 111 -4.134 13.236 10.364 1.00 54.25 H new ATOM 0 HB2 ALA B 111 -2.435 13.185 9.836 1.00 54.25 H new ATOM 0 HB3 ALA B 111 -3.729 12.684 8.721 1.00 54.25 H new ATOM 642 N THR B 112 -4.853 9.691 9.318 1.00 71.43 N ATOM 643 CA THR B 112 -5.985 8.821 9.336 1.00 55.04 C ATOM 644 C THR B 112 -5.606 7.573 10.161 1.00 12.41 C ATOM 645 O THR B 112 -4.974 6.626 9.682 1.00 21.21 O ATOM 646 CB THR B 112 -6.510 8.467 7.891 1.00 64.44 C ATOM 647 OG1 THR B 112 -7.606 7.540 7.940 1.00 65.31 O ATOM 648 CG2 THR B 112 -5.409 7.926 6.995 1.00 64.14 C ATOM 0 H THR B 112 -4.241 9.574 8.510 1.00 71.43 H new ATOM 0 HA THR B 112 -6.828 9.327 9.807 1.00 55.04 H new ATOM 0 HB THR B 112 -6.864 9.402 7.458 1.00 64.44 H new ATOM 0 HG1 THR B 112 -7.909 7.343 7.029 1.00 65.31 H new ATOM 0 HG21 THR B 112 -5.820 7.697 6.012 1.00 64.14 H new ATOM 0 HG22 THR B 112 -4.622 8.673 6.894 1.00 64.14 H new ATOM 0 HG23 THR B 112 -4.994 7.019 7.435 1.00 64.14 H new ATOM 656 N ARG B 113 -5.922 7.623 11.423 1.00 25.31 N ATOM 657 CA ARG B 113 -5.535 6.582 12.344 1.00 71.32 C ATOM 658 C ARG B 113 -6.548 5.463 12.381 1.00 12.21 C ATOM 659 O ARG B 113 -6.229 4.344 12.761 1.00 2.54 O ATOM 660 CB ARG B 113 -5.314 7.165 13.731 1.00 40.44 C ATOM 661 CG ARG B 113 -4.183 8.174 13.802 1.00 1.40 C ATOM 662 CD ARG B 113 -2.849 7.476 13.651 1.00 61.12 C ATOM 663 NE ARG B 113 -2.615 6.566 14.766 1.00 12.02 N ATOM 664 CZ ARG B 113 -2.080 5.357 14.673 1.00 74.11 C ATOM 665 NH1 ARG B 113 -1.851 4.816 13.485 1.00 31.44 N ATOM 666 NH2 ARG B 113 -1.821 4.672 15.771 1.00 13.22 N ATOM 0 H ARG B 113 -6.454 8.383 11.847 1.00 25.31 H new ATOM 0 HA ARG B 113 -4.597 6.152 11.992 1.00 71.32 H new ATOM 0 HB2 ARG B 113 -6.235 7.643 14.064 1.00 40.44 H new ATOM 0 HB3 ARG B 113 -5.107 6.352 14.427 1.00 40.44 H new ATOM 0 HG2 ARG B 113 -4.302 8.920 13.017 1.00 1.40 H new ATOM 0 HG3 ARG B 113 -4.218 8.704 14.754 1.00 1.40 H new ATOM 0 HD2 ARG B 113 -2.827 6.922 12.712 1.00 61.12 H new ATOM 0 HD3 ARG B 113 -2.049 8.215 13.604 1.00 61.12 H new ATOM 0 HE ARG B 113 -2.886 6.887 15.696 1.00 12.02 H new ATOM 0 HH11 ARG B 113 -2.087 5.330 12.636 1.00 31.44 H new ATOM 0 HH12 ARG B 113 -1.439 3.885 13.419 1.00 31.44 H new ATOM 0 HH21 ARG B 113 -2.033 5.074 16.684 1.00 13.22 H new ATOM 0 HH22 ARG B 113 -1.409 3.741 15.706 1.00 13.22 H new ATOM 680 N GLU B 114 -7.757 5.750 11.949 1.00 21.11 N ATOM 681 CA GLU B 114 -8.817 4.755 11.960 1.00 15.04 C ATOM 682 C GLU B 114 -8.740 3.874 10.724 1.00 32.30 C ATOM 683 O GLU B 114 -9.594 3.001 10.522 1.00 24.40 O ATOM 684 CB GLU B 114 -10.202 5.412 11.983 1.00 21.50 C ATOM 685 CG GLU B 114 -10.478 6.337 13.150 1.00 20.01 C ATOM 686 CD GLU B 114 -11.886 6.882 13.095 1.00 1.12 C ATOM 687 OE1 GLU B 114 -12.111 7.947 12.485 1.00 64.21 O ATOM 688 OE2 GLU B 114 -12.805 6.230 13.635 1.00 72.05 O ATOM 0 H GLU B 114 -8.034 6.662 11.585 1.00 21.11 H new ATOM 0 HA GLU B 114 -8.679 4.158 12.862 1.00 15.04 H new ATOM 0 HB2 GLU B 114 -10.330 5.976 11.059 1.00 21.50 H new ATOM 0 HB3 GLU B 114 -10.956 4.625 11.983 1.00 21.50 H new ATOM 0 HG2 GLU B 114 -10.330 5.799 14.086 1.00 20.01 H new ATOM 0 HG3 GLU B 114 -9.765 7.162 13.140 1.00 20.01 H new ATOM 695 N SER B 115 -7.742 4.076 9.896 1.00 45.42 N ATOM 696 CA SER B 115 -7.687 3.344 8.679 1.00 41.55 C ATOM 697 C SER B 115 -6.330 2.668 8.423 1.00 13.03 C ATOM 698 O SER B 115 -5.433 3.249 7.826 1.00 64.11 O ATOM 699 CB SER B 115 -8.121 4.235 7.486 1.00 51.03 C ATOM 700 OG SER B 115 -8.196 3.499 6.263 1.00 64.23 O ATOM 0 H SER B 115 -6.976 4.732 10.049 1.00 45.42 H new ATOM 0 HA SER B 115 -8.398 2.524 8.779 1.00 41.55 H new ATOM 0 HB2 SER B 115 -9.093 4.679 7.701 1.00 51.03 H new ATOM 0 HB3 SER B 115 -7.413 5.056 7.371 1.00 51.03 H new ATOM 0 HG SER B 115 -8.206 4.122 5.506 1.00 64.23 H new ATOM 706 N LEU B 116 -6.147 1.494 8.973 1.00 64.34 N ATOM 707 CA LEU B 116 -5.054 0.652 8.552 1.00 42.31 C ATOM 708 C LEU B 116 -5.688 -0.373 7.653 1.00 73.22 C ATOM 709 O LEU B 116 -6.493 -1.185 8.089 1.00 24.20 O ATOM 710 CB LEU B 116 -4.246 0.056 9.748 1.00 71.45 C ATOM 711 CG LEU B 116 -2.963 -0.802 9.475 1.00 31.21 C ATOM 712 CD1 LEU B 116 -2.316 -1.151 10.795 1.00 65.32 C ATOM 713 CD2 LEU B 116 -3.300 -2.089 8.746 1.00 10.13 C ATOM 0 H LEU B 116 -6.735 1.101 9.708 1.00 64.34 H new ATOM 0 HA LEU B 116 -4.285 1.209 8.018 1.00 42.31 H new ATOM 0 HB2 LEU B 116 -3.950 0.888 10.386 1.00 71.45 H new ATOM 0 HB3 LEU B 116 -4.932 -0.562 10.327 1.00 71.45 H new ATOM 0 HG LEU B 116 -2.289 -0.216 8.850 1.00 31.21 H new ATOM 0 HD11 LEU B 116 -1.422 -1.748 10.615 1.00 65.32 H new ATOM 0 HD12 LEU B 116 -2.042 -0.235 11.319 1.00 65.32 H new ATOM 0 HD13 LEU B 116 -3.017 -1.721 11.404 1.00 65.32 H new ATOM 0 HD21 LEU B 116 -2.387 -2.659 8.573 1.00 10.13 H new ATOM 0 HD22 LEU B 116 -3.988 -2.680 9.350 1.00 10.13 H new ATOM 0 HD23 LEU B 116 -3.767 -1.854 7.790 1.00 10.13 H new ATOM 725 N SER B 117 -5.360 -0.303 6.427 1.00 1.52 N ATOM 726 CA SER B 117 -6.006 -1.083 5.416 1.00 2.42 C ATOM 727 C SER B 117 -5.170 -2.295 5.013 1.00 54.51 C ATOM 728 O SER B 117 -5.676 -3.244 4.394 1.00 61.03 O ATOM 729 CB SER B 117 -6.214 -0.177 4.230 1.00 40.51 C ATOM 730 OG SER B 117 -6.846 1.031 4.636 1.00 21.32 O ATOM 0 H SER B 117 -4.622 0.306 6.074 1.00 1.52 H new ATOM 0 HA SER B 117 -6.952 -1.470 5.795 1.00 2.42 H new ATOM 0 HB2 SER B 117 -5.255 0.046 3.762 1.00 40.51 H new ATOM 0 HB3 SER B 117 -6.825 -0.681 3.481 1.00 40.51 H new ATOM 0 HG SER B 117 -6.974 1.611 3.857 1.00 21.32 H new ATOM 736 N GLY B 118 -3.906 -2.257 5.344 1.00 54.33 N ATOM 737 CA GLY B 118 -3.029 -3.324 4.995 1.00 13.41 C ATOM 738 C GLY B 118 -1.661 -3.108 5.557 1.00 13.54 C ATOM 739 O GLY B 118 -1.352 -2.002 6.021 1.00 42.43 O ATOM 0 H GLY B 118 -3.467 -1.492 5.857 1.00 54.33 H new ATOM 0 HA2 GLY B 118 -3.433 -4.266 5.367 1.00 13.41 H new ATOM 0 HA3 GLY B 118 -2.970 -3.409 3.910 1.00 13.41 H new ATOM 743 N VAL B 119 -0.871 -4.141 5.566 1.00 21.14 N ATOM 744 CA VAL B 119 0.515 -4.078 5.995 1.00 12.21 C ATOM 745 C VAL B 119 1.400 -4.863 5.073 1.00 74.34 C ATOM 746 O VAL B 119 0.995 -5.903 4.528 1.00 32.33 O ATOM 747 CB VAL B 119 0.765 -4.566 7.458 1.00 2.21 C ATOM 748 CG1 VAL B 119 0.346 -3.532 8.471 1.00 33.31 C ATOM 749 CG2 VAL B 119 0.040 -5.873 7.724 1.00 3.52 C ATOM 0 H VAL B 119 -1.167 -5.072 5.272 1.00 21.14 H new ATOM 0 HA VAL B 119 0.762 -3.017 5.963 1.00 12.21 H new ATOM 0 HB VAL B 119 1.838 -4.727 7.562 1.00 2.21 H new ATOM 0 HG11 VAL B 119 0.536 -3.909 9.476 1.00 33.31 H new ATOM 0 HG12 VAL B 119 0.916 -2.616 8.313 1.00 33.31 H new ATOM 0 HG13 VAL B 119 -0.717 -3.321 8.357 1.00 33.31 H new ATOM 0 HG21 VAL B 119 0.230 -6.192 8.749 1.00 3.52 H new ATOM 0 HG22 VAL B 119 -1.031 -5.731 7.580 1.00 3.52 H new ATOM 0 HG23 VAL B 119 0.400 -6.636 7.034 1.00 3.52 H new ATOM 759 N CYS B 120 2.567 -4.359 4.876 1.00 61.51 N ATOM 760 CA CYS B 120 3.580 -5.012 4.111 1.00 33.40 C ATOM 761 C CYS B 120 4.923 -4.712 4.691 1.00 2.03 C ATOM 762 O CYS B 120 5.323 -3.573 4.791 1.00 34.51 O ATOM 763 CB CYS B 120 3.515 -4.661 2.596 1.00 63.12 C ATOM 764 SG CYS B 120 3.435 -2.897 2.170 1.00 60.04 S ATOM 0 H CYS B 120 2.855 -3.456 5.252 1.00 61.51 H new ATOM 0 HA CYS B 120 3.400 -6.085 4.171 1.00 33.40 H new ATOM 0 HB2 CYS B 120 4.392 -5.089 2.110 1.00 63.12 H new ATOM 0 HB3 CYS B 120 2.641 -5.154 2.170 1.00 63.12 H new ATOM 769 N GLU B 121 5.608 -5.716 5.111 1.00 72.32 N ATOM 770 CA GLU B 121 6.901 -5.517 5.645 1.00 55.52 C ATOM 771 C GLU B 121 7.882 -5.802 4.575 1.00 62.45 C ATOM 772 O GLU B 121 7.884 -6.885 3.969 1.00 44.40 O ATOM 773 CB GLU B 121 7.107 -6.330 6.928 1.00 24.04 C ATOM 774 CG GLU B 121 8.485 -6.194 7.606 1.00 71.40 C ATOM 775 CD GLU B 121 9.587 -7.049 6.995 1.00 71.43 C ATOM 776 OE1 GLU B 121 9.759 -8.200 7.448 1.00 73.42 O ATOM 777 OE2 GLU B 121 10.303 -6.590 6.085 1.00 23.35 O ATOM 0 H GLU B 121 5.290 -6.685 5.094 1.00 72.32 H new ATOM 0 HA GLU B 121 7.042 -4.483 5.961 1.00 55.52 H new ATOM 0 HB2 GLU B 121 6.341 -6.037 7.646 1.00 24.04 H new ATOM 0 HB3 GLU B 121 6.941 -7.382 6.697 1.00 24.04 H new ATOM 0 HG2 GLU B 121 8.792 -5.149 7.566 1.00 71.40 H new ATOM 0 HG3 GLU B 121 8.383 -6.456 8.659 1.00 71.40 H new ATOM 784 N ILE B 122 8.674 -4.823 4.301 1.00 43.04 N ATOM 785 CA ILE B 122 9.586 -4.867 3.218 1.00 11.32 C ATOM 786 C ILE B 122 10.913 -4.349 3.713 1.00 72.14 C ATOM 787 O ILE B 122 10.981 -3.273 4.313 1.00 0.00 O ATOM 788 CB ILE B 122 9.100 -3.966 2.047 1.00 43.44 C ATOM 789 CG1 ILE B 122 7.605 -4.219 1.759 1.00 44.45 C ATOM 790 CG2 ILE B 122 9.932 -4.256 0.799 1.00 34.13 C ATOM 791 CD1 ILE B 122 7.018 -3.279 0.773 1.00 60.30 C ATOM 0 H ILE B 122 8.704 -3.955 4.835 1.00 43.04 H new ATOM 0 HA ILE B 122 9.668 -5.891 2.853 1.00 11.32 H new ATOM 0 HB ILE B 122 9.225 -2.920 2.328 1.00 43.44 H new ATOM 0 HG12 ILE B 122 7.483 -5.238 1.393 1.00 44.45 H new ATOM 0 HG13 ILE B 122 7.047 -4.147 2.693 1.00 44.45 H new ATOM 0 HG21 ILE B 122 9.591 -3.624 -0.021 1.00 34.13 H new ATOM 0 HG22 ILE B 122 10.982 -4.047 1.005 1.00 34.13 H new ATOM 0 HG23 ILE B 122 9.818 -5.304 0.521 1.00 34.13 H new ATOM 0 HD11 ILE B 122 5.966 -3.520 0.623 1.00 60.30 H new ATOM 0 HD12 ILE B 122 7.107 -2.258 1.145 1.00 60.30 H new ATOM 0 HD13 ILE B 122 7.549 -3.367 -0.175 1.00 60.30 H new ATOM 803 N SER B 123 11.944 -5.116 3.478 1.00 13.02 N ATOM 804 CA SER B 123 13.337 -4.827 3.880 1.00 50.23 C ATOM 805 C SER B 123 13.473 -4.557 5.401 1.00 65.01 C ATOM 806 O SER B 123 14.366 -3.823 5.832 1.00 43.42 O ATOM 807 CB SER B 123 13.924 -3.647 3.040 1.00 1.21 C ATOM 808 OG SER B 123 13.180 -2.431 3.196 1.00 40.01 O ATOM 0 H SER B 123 11.856 -6.002 2.981 1.00 13.02 H new ATOM 0 HA SER B 123 13.922 -5.723 3.671 1.00 50.23 H new ATOM 0 HB2 SER B 123 14.959 -3.475 3.337 1.00 1.21 H new ATOM 0 HB3 SER B 123 13.937 -3.928 1.987 1.00 1.21 H new ATOM 0 HG SER B 123 12.539 -2.531 3.931 1.00 40.01 H new ATOM 814 N GLY B 124 12.632 -5.202 6.206 1.00 43.33 N ATOM 815 CA GLY B 124 12.710 -5.042 7.648 1.00 64.24 C ATOM 816 C GLY B 124 11.985 -3.800 8.129 1.00 15.43 C ATOM 817 O GLY B 124 12.019 -3.459 9.321 1.00 1.22 O ATOM 0 H GLY B 124 11.898 -5.833 5.885 1.00 43.33 H new ATOM 0 HA2 GLY B 124 12.283 -5.920 8.132 1.00 64.24 H new ATOM 0 HA3 GLY B 124 13.756 -4.989 7.949 1.00 64.24 H new ATOM 821 N ARG B 125 11.339 -3.131 7.223 1.00 30.21 N ATOM 822 CA ARG B 125 10.632 -1.921 7.504 1.00 51.03 C ATOM 823 C ARG B 125 9.148 -2.208 7.315 1.00 12.12 C ATOM 824 O ARG B 125 8.775 -2.878 6.349 1.00 54.33 O ATOM 825 CB ARG B 125 11.110 -0.867 6.509 1.00 14.53 C ATOM 826 CG ARG B 125 10.613 0.521 6.766 1.00 41.55 C ATOM 827 CD ARG B 125 11.105 1.483 5.694 1.00 65.24 C ATOM 828 NE ARG B 125 12.572 1.561 5.602 1.00 30.55 N ATOM 829 CZ ARG B 125 13.241 2.145 4.588 1.00 0.12 C ATOM 830 NH1 ARG B 125 12.588 2.567 3.507 1.00 14.34 N ATOM 831 NH2 ARG B 125 14.558 2.265 4.642 1.00 13.10 N ATOM 0 H ARG B 125 11.288 -3.419 6.246 1.00 30.21 H new ATOM 0 HA ARG B 125 10.806 -1.562 8.518 1.00 51.03 H new ATOM 0 HB2 ARG B 125 12.200 -0.853 6.514 1.00 14.53 H new ATOM 0 HB3 ARG B 125 10.800 -1.168 5.508 1.00 14.53 H new ATOM 0 HG2 ARG B 125 9.523 0.523 6.789 1.00 41.55 H new ATOM 0 HG3 ARG B 125 10.953 0.857 7.745 1.00 41.55 H new ATOM 0 HD2 ARG B 125 10.704 1.174 4.729 1.00 65.24 H new ATOM 0 HD3 ARG B 125 10.709 2.477 5.900 1.00 65.24 H new ATOM 0 HE ARG B 125 13.119 1.145 6.356 1.00 30.55 H new ATOM 0 HH11 ARG B 125 11.577 2.449 3.444 1.00 14.34 H new ATOM 0 HH12 ARG B 125 13.099 3.008 2.742 1.00 14.34 H new ATOM 0 HH21 ARG B 125 15.069 1.915 5.452 1.00 13.10 H new ATOM 0 HH22 ARG B 125 15.062 2.707 3.873 1.00 13.10 H new ATOM 845 N LEU B 126 8.305 -1.735 8.208 1.00 23.14 N ATOM 846 CA LEU B 126 6.905 -2.055 8.095 1.00 63.50 C ATOM 847 C LEU B 126 6.193 -0.943 7.339 1.00 34.11 C ATOM 848 O LEU B 126 6.259 0.229 7.718 1.00 35.11 O ATOM 849 CB LEU B 126 6.246 -2.196 9.473 1.00 25.23 C ATOM 850 CG LEU B 126 5.169 -3.293 9.617 1.00 65.23 C ATOM 851 CD1 LEU B 126 4.185 -3.328 8.472 1.00 71.14 C ATOM 852 CD2 LEU B 126 5.779 -4.649 9.905 1.00 52.13 C ATOM 0 H LEU B 126 8.558 -1.143 8.999 1.00 23.14 H new ATOM 0 HA LEU B 126 6.823 -3.004 7.566 1.00 63.50 H new ATOM 0 HB2 LEU B 126 7.029 -2.389 10.206 1.00 25.23 H new ATOM 0 HB3 LEU B 126 5.794 -1.239 9.734 1.00 25.23 H new ATOM 0 HG LEU B 126 4.577 -3.018 10.490 1.00 65.23 H new ATOM 0 HD11 LEU B 126 3.458 -4.123 8.641 1.00 71.14 H new ATOM 0 HD12 LEU B 126 3.668 -2.371 8.408 1.00 71.14 H new ATOM 0 HD13 LEU B 126 4.718 -3.516 7.540 1.00 71.14 H new ATOM 0 HD21 LEU B 126 4.987 -5.392 9.999 1.00 52.13 H new ATOM 0 HD22 LEU B 126 6.444 -4.929 9.089 1.00 52.13 H new ATOM 0 HD23 LEU B 126 6.345 -4.603 10.835 1.00 52.13 H new ATOM 864 N TYR B 127 5.545 -1.314 6.287 1.00 41.40 N ATOM 865 CA TYR B 127 4.748 -0.429 5.504 1.00 3.12 C ATOM 866 C TYR B 127 3.269 -0.702 5.754 1.00 30.45 C ATOM 867 O TYR B 127 2.749 -1.743 5.400 1.00 41.12 O ATOM 868 CB TYR B 127 5.098 -0.583 4.014 1.00 45.40 C ATOM 869 CG TYR B 127 6.455 -0.036 3.642 1.00 31.20 C ATOM 870 CD1 TYR B 127 6.613 1.308 3.339 1.00 41.12 C ATOM 871 CD2 TYR B 127 7.578 -0.856 3.594 1.00 34.10 C ATOM 872 CE1 TYR B 127 7.845 1.823 2.998 1.00 64.03 C ATOM 873 CE2 TYR B 127 8.817 -0.346 3.251 1.00 65.24 C ATOM 874 CZ TYR B 127 8.942 0.996 2.956 1.00 31.44 C ATOM 875 OH TYR B 127 10.175 1.514 2.617 1.00 1.54 O ATOM 0 H TYR B 127 5.555 -2.272 5.937 1.00 41.40 H new ATOM 0 HA TYR B 127 4.958 0.600 5.796 1.00 3.12 H new ATOM 0 HB2 TYR B 127 5.059 -1.640 3.750 1.00 45.40 H new ATOM 0 HB3 TYR B 127 4.338 -0.077 3.419 1.00 45.40 H new ATOM 0 HD1 TYR B 127 5.755 1.963 3.371 1.00 41.12 H new ATOM 0 HD2 TYR B 127 7.481 -1.906 3.828 1.00 34.10 H new ATOM 0 HE1 TYR B 127 7.948 2.872 2.765 1.00 64.03 H new ATOM 0 HE2 TYR B 127 9.681 -0.994 3.214 1.00 65.24 H new ATOM 0 HH TYR B 127 10.846 0.800 2.635 1.00 1.54 H new ATOM 885 N ARG B 128 2.627 0.209 6.427 1.00 1.53 N ATOM 886 CA ARG B 128 1.200 0.144 6.656 1.00 10.11 C ATOM 887 C ARG B 128 0.507 0.912 5.596 1.00 43.32 C ATOM 888 O ARG B 128 1.016 1.929 5.112 1.00 54.33 O ATOM 889 CB ARG B 128 0.826 0.725 7.996 1.00 73.44 C ATOM 890 CG ARG B 128 1.105 -0.146 9.178 1.00 42.31 C ATOM 891 CD ARG B 128 0.988 0.641 10.448 1.00 63.14 C ATOM 892 NE ARG B 128 1.292 -0.153 11.640 1.00 60.22 N ATOM 893 CZ ARG B 128 2.311 0.092 12.472 1.00 52.31 C ATOM 894 NH1 ARG B 128 3.256 0.953 12.118 1.00 53.12 N ATOM 895 NH2 ARG B 128 2.409 -0.569 13.619 1.00 32.45 N ATOM 0 H ARG B 128 3.077 1.027 6.838 1.00 1.53 H new ATOM 0 HA ARG B 128 0.901 -0.904 6.640 1.00 10.11 H new ATOM 0 HB2 ARG B 128 1.361 1.666 8.126 1.00 73.44 H new ATOM 0 HB3 ARG B 128 -0.238 0.962 7.985 1.00 73.44 H new ATOM 0 HG2 ARG B 128 0.405 -0.981 9.195 1.00 42.31 H new ATOM 0 HG3 ARG B 128 2.106 -0.570 9.097 1.00 42.31 H new ATOM 0 HD2 ARG B 128 1.664 1.495 10.404 1.00 63.14 H new ATOM 0 HD3 ARG B 128 -0.023 1.039 10.531 1.00 63.14 H new ATOM 0 HE ARG B 128 0.686 -0.946 11.850 1.00 60.22 H new ATOM 0 HH11 ARG B 128 3.204 1.425 11.215 1.00 53.12 H new ATOM 0 HH12 ARG B 128 4.035 1.143 12.749 1.00 53.12 H new ATOM 0 HH21 ARG B 128 1.707 -1.266 13.868 1.00 32.45 H new ATOM 0 HH22 ARG B 128 3.187 -0.380 14.251 1.00 32.45 H new ATOM 909 N LEU B 129 -0.636 0.471 5.248 1.00 42.34 N ATOM 910 CA LEU B 129 -1.366 1.082 4.214 1.00 73.24 C ATOM 911 C LEU B 129 -2.552 1.777 4.786 1.00 63.23 C ATOM 912 O LEU B 129 -3.361 1.158 5.460 1.00 41.14 O ATOM 913 CB LEU B 129 -1.826 0.024 3.209 1.00 21.32 C ATOM 914 CG LEU B 129 -0.724 -0.855 2.622 1.00 74.23 C ATOM 915 CD1 LEU B 129 -1.286 -1.836 1.623 1.00 63.21 C ATOM 916 CD2 LEU B 129 0.350 -0.020 1.985 1.00 54.44 C ATOM 0 H LEU B 129 -1.096 -0.332 5.677 1.00 42.34 H new ATOM 0 HA LEU B 129 -0.731 1.807 3.705 1.00 73.24 H new ATOM 0 HB2 LEU B 129 -2.558 -0.620 3.697 1.00 21.32 H new ATOM 0 HB3 LEU B 129 -2.340 0.527 2.390 1.00 21.32 H new ATOM 0 HG LEU B 129 -0.280 -1.418 3.443 1.00 74.23 H new ATOM 0 HD11 LEU B 129 -0.479 -2.449 1.221 1.00 63.21 H new ATOM 0 HD12 LEU B 129 -2.018 -2.477 2.115 1.00 63.21 H new ATOM 0 HD13 LEU B 129 -1.768 -1.292 0.810 1.00 63.21 H new ATOM 0 HD21 LEU B 129 1.122 -0.671 1.575 1.00 54.44 H new ATOM 0 HD22 LEU B 129 -0.082 0.579 1.184 1.00 54.44 H new ATOM 0 HD23 LEU B 129 0.791 0.639 2.733 1.00 54.44 H new ATOM 928 N CYS B 130 -2.630 3.042 4.585 1.00 70.51 N ATOM 929 CA CYS B 130 -3.820 3.761 4.906 1.00 23.21 C ATOM 930 C CYS B 130 -4.372 4.332 3.668 1.00 50.31 C ATOM 931 O CYS B 130 -3.614 4.811 2.806 1.00 12.25 O ATOM 932 CB CYS B 130 -3.662 4.776 6.044 1.00 12.31 C ATOM 933 SG CYS B 130 -2.219 5.832 6.038 1.00 23.44 S ATOM 0 H CYS B 130 -1.878 3.611 4.196 1.00 70.51 H new ATOM 0 HA CYS B 130 -4.542 3.059 5.323 1.00 23.21 H new ATOM 0 HB2 CYS B 130 -4.544 5.417 6.044 1.00 12.31 H new ATOM 0 HB3 CYS B 130 -3.668 4.226 6.985 1.00 12.31 H new ATOM 938 N CYS B 131 -5.649 4.244 3.517 1.00 73.02 N ATOM 939 CA CYS B 131 -6.225 4.628 2.296 1.00 43.53 C ATOM 940 C CYS B 131 -7.505 5.382 2.529 1.00 31.34 C ATOM 941 O CYS B 131 -8.198 5.176 3.540 1.00 2.45 O ATOM 942 CB CYS B 131 -6.464 3.374 1.459 1.00 72.31 C ATOM 943 SG CYS B 131 -6.869 3.679 -0.275 1.00 13.31 S ATOM 0 H CYS B 131 -6.302 3.910 4.225 1.00 73.02 H new ATOM 0 HA CYS B 131 -5.552 5.297 1.759 1.00 43.53 H new ATOM 0 HB2 CYS B 131 -5.571 2.750 1.504 1.00 72.31 H new ATOM 0 HB3 CYS B 131 -7.275 2.803 1.911 1.00 72.31 H new ATOM 948 N ARG B 132 -7.789 6.258 1.623 1.00 61.21 N ATOM 949 CA ARG B 132 -8.959 7.060 1.632 1.00 4.42 C ATOM 950 C ARG B 132 -9.717 6.884 0.332 1.00 25.13 C ATOM 951 O ARG B 132 -9.253 7.387 -0.712 1.00 38.80 O ATOM 952 CB ARG B 132 -8.638 8.533 1.939 1.00 12.41 C ATOM 953 CG ARG B 132 -7.485 9.110 1.146 1.00 41.54 C ATOM 954 CD ARG B 132 -7.898 10.346 0.365 1.00 4.21 C ATOM 955 NE ARG B 132 -8.908 10.016 -0.647 1.00 55.11 N ATOM 956 CZ ARG B 132 -9.548 10.890 -1.423 1.00 71.42 C ATOM 957 NH1 ARG B 132 -9.352 12.189 -1.274 1.00 43.20 N ATOM 958 NH2 ARG B 132 -10.391 10.452 -2.344 1.00 53.51 N ATOM 959 OXT ARG B 132 -10.780 6.243 0.345 1.00 38.80 O ATOM 0 H ARG B 132 -7.183 6.439 0.823 1.00 61.21 H new ATOM 0 HA ARG B 132 -9.608 6.724 2.441 1.00 4.42 H new ATOM 0 HB2 ARG B 132 -9.528 9.132 1.747 1.00 12.41 H new ATOM 0 HB3 ARG B 132 -8.413 8.627 3.001 1.00 12.41 H new ATOM 0 HG2 ARG B 132 -6.670 9.364 1.823 1.00 41.54 H new ATOM 0 HG3 ARG B 132 -7.104 8.356 0.457 1.00 41.54 H new ATOM 0 HD2 ARG B 132 -8.295 11.097 1.049 1.00 4.21 H new ATOM 0 HD3 ARG B 132 -7.024 10.784 -0.117 1.00 4.21 H new ATOM 0 HE ARG B 132 -9.141 9.030 -0.767 1.00 55.11 H new ATOM 0 HH11 ARG B 132 -8.707 12.529 -0.561 1.00 43.20 H new ATOM 0 HH12 ARG B 132 -9.846 12.851 -1.872 1.00 43.20 H new ATOM 0 HH21 ARG B 132 -10.548 9.450 -2.457 1.00 53.51 H new ATOM 0 HH22 ARG B 132 -10.884 11.116 -2.941 1.00 53.51 H new TER 973 ARG B 132