USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=16 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: A 12 THR OG1 : rot 141:sc= 1.06 USER MOD Set 1.2: A 15 SER OG : rot 73:sc= 1.28 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.298 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.027 USER MOD Single : A 17 SER OG : rot 161:sc= 1.29 USER MOD Single : A 23 SER OG : rot 14:sc= 0.949 USER MOD Single : A 27 TYR OH : rot 180:sc= 0.3 USER MOD Single : B 102 THR OG1 : rot 180:sc= 0 USER MOD Single : B 104 TYR OH : rot 180:sc= -0.0905 USER MOD Single : B 107 THR OG1 : rot 180:sc= 0.013 USER MOD Single : B 112 THR OG1 : rot 180:sc= 0 USER MOD Single : B 115 SER OG : rot 180:sc= 0 USER MOD Single : B 117 SER OG : rot 150:sc= 1.27 USER MOD Single : B 123 SER OG : rot 17:sc= 0.834 USER MOD Single : B 127 TYR OH : rot 180:sc= 0.0741 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.706 -1.056 4.834 1.00 71.11 N ATOM 2 CA ALA A 1 -10.837 -0.942 3.672 1.00 32.13 C ATOM 3 C ALA A 1 -9.867 -2.092 3.636 1.00 40.31 C ATOM 4 O ALA A 1 -9.197 -2.370 4.627 1.00 20.34 O ATOM 5 CB ALA A 1 -10.070 0.372 3.705 1.00 53.11 C ATOM 0 H1 ALA A 1 -12.372 -0.257 4.849 1.00 71.11 H new ATOM 0 H2 ALA A 1 -12.237 -1.949 4.784 1.00 71.11 H new ATOM 0 H3 ALA A 1 -11.131 -1.044 5.700 1.00 71.11 H new ATOM 0 HA ALA A 1 -11.458 -0.966 2.776 1.00 32.13 H new ATOM 0 HB1 ALA A 1 -9.426 0.439 2.828 1.00 53.11 H new ATOM 0 HB2 ALA A 1 -10.774 1.204 3.703 1.00 53.11 H new ATOM 0 HB3 ALA A 1 -9.460 0.415 4.608 1.00 53.11 H new ATOM 13 N THR A 2 -9.803 -2.775 2.530 1.00 2.14 N ATOM 14 CA THR A 2 -8.834 -3.807 2.373 1.00 5.33 C ATOM 15 C THR A 2 -7.919 -3.411 1.250 1.00 53.34 C ATOM 16 O THR A 2 -8.316 -3.401 0.087 1.00 11.44 O ATOM 17 CB THR A 2 -9.523 -5.148 2.050 1.00 54.12 C ATOM 18 OG1 THR A 2 -10.447 -5.468 3.108 1.00 21.25 O ATOM 19 CG2 THR A 2 -8.505 -6.274 1.908 1.00 65.24 C ATOM 0 H THR A 2 -10.414 -2.632 1.726 1.00 2.14 H new ATOM 0 HA THR A 2 -8.269 -3.936 3.296 1.00 5.33 H new ATOM 0 HB THR A 2 -10.051 -5.047 1.102 1.00 54.12 H new ATOM 0 HG1 THR A 2 -10.890 -6.319 2.909 1.00 21.25 H new ATOM 0 HG21 THR A 2 -9.023 -7.206 1.680 1.00 65.24 H new ATOM 0 HG22 THR A 2 -7.811 -6.038 1.101 1.00 65.24 H new ATOM 0 HG23 THR A 2 -7.952 -6.385 2.841 1.00 65.24 H new ATOM 27 N CYS A 3 -6.710 -3.103 1.581 1.00 42.52 N ATOM 28 CA CYS A 3 -5.758 -2.662 0.607 1.00 10.42 C ATOM 29 C CYS A 3 -4.553 -3.569 0.752 1.00 44.03 C ATOM 30 O CYS A 3 -4.345 -4.128 1.829 1.00 63.43 O ATOM 31 CB CYS A 3 -5.339 -1.188 0.875 1.00 43.01 C ATOM 32 SG CYS A 3 -6.686 0.091 1.117 1.00 21.25 S ATOM 0 H CYS A 3 -6.350 -3.149 2.534 1.00 42.52 H new ATOM 0 HA CYS A 3 -6.181 -2.705 -0.397 1.00 10.42 H new ATOM 0 HB2 CYS A 3 -4.709 -1.178 1.764 1.00 43.01 H new ATOM 0 HB3 CYS A 3 -4.718 -0.862 0.040 1.00 43.01 H new ATOM 37 N TYR A 4 -3.773 -3.734 -0.283 1.00 14.34 N ATOM 38 CA TYR A 4 -2.628 -4.615 -0.216 1.00 34.23 C ATOM 39 C TYR A 4 -1.560 -4.182 -1.177 1.00 72.41 C ATOM 40 O TYR A 4 -1.853 -3.570 -2.221 1.00 32.34 O ATOM 41 CB TYR A 4 -3.015 -6.102 -0.408 1.00 63.42 C ATOM 42 CG TYR A 4 -3.758 -6.422 -1.686 1.00 45.21 C ATOM 43 CD1 TYR A 4 -3.077 -6.776 -2.845 1.00 63.21 C ATOM 44 CD2 TYR A 4 -5.144 -6.382 -1.727 1.00 13.23 C ATOM 45 CE1 TYR A 4 -3.756 -7.084 -4.002 1.00 32.12 C ATOM 46 CE2 TYR A 4 -5.832 -6.684 -2.877 1.00 5.32 C ATOM 47 CZ TYR A 4 -5.139 -7.036 -4.012 1.00 55.35 C ATOM 48 OH TYR A 4 -5.830 -7.347 -5.162 1.00 53.44 O ATOM 0 H TYR A 4 -3.906 -3.273 -1.183 1.00 14.34 H new ATOM 0 HA TYR A 4 -2.218 -4.537 0.791 1.00 34.23 H new ATOM 0 HB2 TYR A 4 -2.106 -6.703 -0.377 1.00 63.42 H new ATOM 0 HB3 TYR A 4 -3.631 -6.411 0.437 1.00 63.42 H new ATOM 0 HD1 TYR A 4 -1.998 -6.810 -2.838 1.00 63.21 H new ATOM 0 HD2 TYR A 4 -5.693 -6.108 -0.838 1.00 13.23 H new ATOM 0 HE1 TYR A 4 -3.214 -7.361 -4.894 1.00 32.12 H new ATOM 0 HE2 TYR A 4 -6.911 -6.645 -2.890 1.00 5.32 H new ATOM 0 HH TYR A 4 -6.793 -7.264 -4.998 1.00 53.44 H new ATOM 58 N CYS A 5 -0.349 -4.478 -0.822 1.00 4.13 N ATOM 59 CA CYS A 5 0.797 -4.087 -1.578 1.00 72.22 C ATOM 60 C CYS A 5 1.084 -5.155 -2.651 1.00 11.22 C ATOM 61 O CYS A 5 1.518 -6.267 -2.331 1.00 4.45 O ATOM 62 CB CYS A 5 2.001 -3.959 -0.615 1.00 75.05 C ATOM 63 SG CYS A 5 1.643 -3.019 0.916 1.00 71.34 S ATOM 0 H CYS A 5 -0.126 -5.010 0.019 1.00 4.13 H new ATOM 0 HA CYS A 5 0.622 -3.131 -2.071 1.00 72.22 H new ATOM 0 HB2 CYS A 5 2.342 -4.958 -0.343 1.00 75.05 H new ATOM 0 HB3 CYS A 5 2.823 -3.474 -1.142 1.00 75.05 H new ATOM 68 N ARG A 6 0.789 -4.847 -3.902 1.00 15.33 N ATOM 69 CA ARG A 6 1.069 -5.769 -5.001 1.00 45.41 C ATOM 70 C ARG A 6 2.363 -5.411 -5.694 1.00 53.31 C ATOM 71 O ARG A 6 2.662 -4.244 -5.898 1.00 54.21 O ATOM 72 CB ARG A 6 -0.077 -5.872 -6.035 1.00 3.13 C ATOM 73 CG ARG A 6 -0.644 -4.543 -6.511 1.00 70.33 C ATOM 74 CD ARG A 6 -1.364 -4.685 -7.838 1.00 35.22 C ATOM 75 NE ARG A 6 -2.184 -3.504 -8.203 1.00 4.34 N ATOM 76 CZ ARG A 6 -2.322 -2.989 -9.450 1.00 4.13 C ATOM 77 NH1 ARG A 6 -1.459 -3.290 -10.398 1.00 32.34 N ATOM 78 NH2 ARG A 6 -3.301 -2.130 -9.718 1.00 54.24 N ATOM 0 H ARG A 6 0.356 -3.968 -4.187 1.00 15.33 H new ATOM 0 HA ARG A 6 1.162 -6.753 -4.540 1.00 45.41 H new ATOM 0 HB2 ARG A 6 0.286 -6.425 -6.902 1.00 3.13 H new ATOM 0 HB3 ARG A 6 -0.886 -6.458 -5.599 1.00 3.13 H new ATOM 0 HG2 ARG A 6 -1.333 -4.152 -5.763 1.00 70.33 H new ATOM 0 HG3 ARG A 6 0.163 -3.817 -6.610 1.00 70.33 H new ATOM 0 HD2 ARG A 6 -0.629 -4.862 -8.623 1.00 35.22 H new ATOM 0 HD3 ARG A 6 -2.007 -5.564 -7.800 1.00 35.22 H new ATOM 0 HE ARG A 6 -2.689 -3.038 -7.449 1.00 4.34 H new ATOM 0 HH11 ARG A 6 -0.679 -3.915 -10.197 1.00 32.34 H new ATOM 0 HH12 ARG A 6 -1.571 -2.898 -11.333 1.00 32.34 H new ATOM 0 HH21 ARG A 6 -3.953 -1.855 -8.984 1.00 54.24 H new ATOM 0 HH22 ARG A 6 -3.400 -1.746 -10.658 1.00 54.24 H new ATOM 92 N THR A 7 3.099 -6.412 -6.076 1.00 60.21 N ATOM 93 CA THR A 7 4.384 -6.247 -6.721 1.00 4.43 C ATOM 94 C THR A 7 4.244 -6.140 -8.239 1.00 51.25 C ATOM 95 O THR A 7 5.237 -6.077 -8.967 1.00 43.55 O ATOM 96 CB THR A 7 5.279 -7.444 -6.367 1.00 23.13 C ATOM 97 OG1 THR A 7 4.573 -8.667 -6.658 1.00 32.03 O ATOM 98 CG2 THR A 7 5.635 -7.418 -4.897 1.00 33.14 C ATOM 0 H THR A 7 2.826 -7.386 -5.950 1.00 60.21 H new ATOM 0 HA THR A 7 4.831 -5.319 -6.364 1.00 4.43 H new ATOM 0 HB THR A 7 6.194 -7.387 -6.957 1.00 23.13 H new ATOM 0 HG1 THR A 7 5.141 -9.434 -6.435 1.00 32.03 H new ATOM 0 HG21 THR A 7 6.269 -8.272 -4.661 1.00 33.14 H new ATOM 0 HG22 THR A 7 6.169 -6.496 -4.668 1.00 33.14 H new ATOM 0 HG23 THR A 7 4.724 -7.467 -4.301 1.00 33.14 H new ATOM 106 N GLY A 8 3.019 -6.083 -8.699 1.00 31.14 N ATOM 107 CA GLY A 8 2.754 -6.057 -10.091 1.00 11.42 C ATOM 108 C GLY A 8 1.329 -5.722 -10.335 1.00 1.11 C ATOM 109 O GLY A 8 0.947 -4.558 -10.273 1.00 15.44 O ATOM 0 H GLY A 8 2.188 -6.054 -8.109 1.00 31.14 H new ATOM 0 HA2 GLY A 8 3.396 -5.323 -10.577 1.00 11.42 H new ATOM 0 HA3 GLY A 8 2.988 -7.026 -10.531 1.00 11.42 H new ATOM 113 N ARG A 9 0.515 -6.720 -10.528 1.00 61.52 N ATOM 114 CA ARG A 9 -0.863 -6.498 -10.848 1.00 54.04 C ATOM 115 C ARG A 9 -1.772 -7.209 -9.868 1.00 61.12 C ATOM 116 O ARG A 9 -1.318 -7.980 -9.025 1.00 12.21 O ATOM 117 CB ARG A 9 -1.175 -7.004 -12.247 1.00 43.05 C ATOM 118 CG ARG A 9 -1.056 -8.515 -12.399 1.00 52.51 C ATOM 119 CD ARG A 9 -1.352 -8.963 -13.816 1.00 4.00 C ATOM 120 NE ARG A 9 -1.423 -10.423 -13.939 1.00 15.20 N ATOM 121 CZ ARG A 9 -1.335 -11.110 -15.089 1.00 1.52 C ATOM 122 NH1 ARG A 9 -0.958 -10.503 -16.209 1.00 34.22 N ATOM 123 NH2 ARG A 9 -1.578 -12.418 -15.103 1.00 72.05 N ATOM 0 H ARG A 9 0.786 -7.702 -10.468 1.00 61.52 H new ATOM 0 HA ARG A 9 -1.039 -5.424 -10.792 1.00 54.04 H new ATOM 0 HB2 ARG A 9 -2.187 -6.701 -12.515 1.00 43.05 H new ATOM 0 HB3 ARG A 9 -0.500 -6.523 -12.955 1.00 43.05 H new ATOM 0 HG2 ARG A 9 -0.050 -8.830 -12.121 1.00 52.51 H new ATOM 0 HG3 ARG A 9 -1.745 -9.005 -11.711 1.00 52.51 H new ATOM 0 HD2 ARG A 9 -2.297 -8.528 -14.142 1.00 4.00 H new ATOM 0 HD3 ARG A 9 -0.579 -8.582 -14.483 1.00 4.00 H new ATOM 0 HE ARG A 9 -1.550 -10.960 -13.081 1.00 15.20 H new ATOM 0 HH11 ARG A 9 -0.733 -9.508 -16.199 1.00 34.22 H new ATOM 0 HH12 ARG A 9 -0.894 -11.032 -17.079 1.00 34.22 H new ATOM 0 HH21 ARG A 9 -1.831 -12.899 -14.240 1.00 72.05 H new ATOM 0 HH22 ARG A 9 -1.511 -12.940 -15.977 1.00 72.05 H new ATOM 137 N CYS A 10 -3.027 -6.912 -9.967 1.00 41.14 N ATOM 138 CA CYS A 10 -4.051 -7.590 -9.261 1.00 4.35 C ATOM 139 C CYS A 10 -5.179 -7.672 -10.234 1.00 54.02 C ATOM 140 O CYS A 10 -5.102 -7.006 -11.287 1.00 50.31 O ATOM 141 CB CYS A 10 -4.429 -6.895 -7.929 1.00 73.24 C ATOM 142 SG CYS A 10 -4.886 -5.160 -8.056 1.00 54.02 S ATOM 0 H CYS A 10 -3.374 -6.162 -10.565 1.00 41.14 H new ATOM 0 HA CYS A 10 -3.736 -8.580 -8.931 1.00 4.35 H new ATOM 0 HB2 CYS A 10 -5.260 -7.439 -7.480 1.00 73.24 H new ATOM 0 HB3 CYS A 10 -3.585 -6.980 -7.244 1.00 73.24 H new ATOM 147 N ALA A 11 -6.209 -8.432 -9.955 1.00 74.44 N ATOM 148 CA ALA A 11 -7.257 -8.640 -10.942 1.00 11.34 C ATOM 149 C ALA A 11 -8.057 -7.363 -11.149 1.00 10.34 C ATOM 150 O ALA A 11 -8.812 -7.231 -12.115 1.00 23.01 O ATOM 151 CB ALA A 11 -8.162 -9.775 -10.513 1.00 14.41 C ATOM 0 H ALA A 11 -6.350 -8.914 -9.067 1.00 74.44 H new ATOM 0 HA ALA A 11 -6.793 -8.908 -11.891 1.00 11.34 H new ATOM 0 HB1 ALA A 11 -8.942 -9.921 -11.260 1.00 14.41 H new ATOM 0 HB2 ALA A 11 -7.577 -10.690 -10.416 1.00 14.41 H new ATOM 0 HB3 ALA A 11 -8.619 -9.533 -9.554 1.00 14.41 H new ATOM 157 N THR A 12 -7.863 -6.429 -10.273 1.00 21.02 N ATOM 158 CA THR A 12 -8.445 -5.155 -10.400 1.00 24.45 C ATOM 159 C THR A 12 -7.340 -4.074 -10.630 1.00 43.54 C ATOM 160 O THR A 12 -6.774 -3.499 -9.692 1.00 45.03 O ATOM 161 CB THR A 12 -9.327 -4.827 -9.177 1.00 71.45 C ATOM 162 OG1 THR A 12 -9.905 -3.518 -9.310 1.00 34.32 O ATOM 163 CG2 THR A 12 -8.518 -4.953 -7.880 1.00 12.44 C ATOM 0 H THR A 12 -7.285 -6.544 -9.441 1.00 21.02 H new ATOM 0 HA THR A 12 -9.097 -5.153 -11.273 1.00 24.45 H new ATOM 0 HB THR A 12 -10.143 -5.548 -9.131 1.00 71.45 H new ATOM 0 HG1 THR A 12 -10.827 -3.532 -8.979 1.00 34.32 H new ATOM 0 HG21 THR A 12 -9.157 -4.718 -7.029 1.00 12.44 H new ATOM 0 HG22 THR A 12 -8.143 -5.972 -7.782 1.00 12.44 H new ATOM 0 HG23 THR A 12 -7.678 -4.259 -7.906 1.00 12.44 H new ATOM 171 N ARG A 13 -7.011 -3.842 -11.882 1.00 74.23 N ATOM 172 CA ARG A 13 -6.000 -2.852 -12.236 1.00 43.44 C ATOM 173 C ARG A 13 -6.489 -1.478 -11.790 1.00 32.12 C ATOM 174 O ARG A 13 -5.732 -0.684 -11.227 1.00 2.23 O ATOM 175 CB ARG A 13 -5.801 -2.811 -13.742 1.00 74.23 C ATOM 176 CG ARG A 13 -5.346 -4.087 -14.415 1.00 30.03 C ATOM 177 CD ARG A 13 -3.908 -4.428 -14.091 1.00 12.21 C ATOM 178 NE ARG A 13 -3.448 -5.548 -14.912 1.00 40.42 N ATOM 179 CZ ARG A 13 -2.200 -5.712 -15.365 1.00 74.41 C ATOM 180 NH1 ARG A 13 -1.242 -4.870 -15.013 1.00 21.51 N ATOM 181 NH2 ARG A 13 -1.916 -6.725 -16.167 1.00 23.21 N ATOM 0 H ARG A 13 -7.427 -4.324 -12.679 1.00 74.23 H new ATOM 0 HA ARG A 13 -5.061 -3.117 -11.751 1.00 43.44 H new ATOM 0 HB2 ARG A 13 -6.742 -2.506 -14.199 1.00 74.23 H new ATOM 0 HB3 ARG A 13 -5.071 -2.033 -13.965 1.00 74.23 H new ATOM 0 HG2 ARG A 13 -5.991 -4.909 -14.103 1.00 30.03 H new ATOM 0 HG3 ARG A 13 -5.458 -3.985 -15.494 1.00 30.03 H new ATOM 0 HD2 ARG A 13 -3.274 -3.558 -14.264 1.00 12.21 H new ATOM 0 HD3 ARG A 13 -3.818 -4.683 -13.035 1.00 12.21 H new ATOM 0 HE ARG A 13 -4.134 -6.261 -15.159 1.00 40.42 H new ATOM 0 HH11 ARG A 13 -1.452 -4.089 -14.392 1.00 21.51 H new ATOM 0 HH12 ARG A 13 -0.293 -5.002 -15.363 1.00 21.51 H new ATOM 0 HH21 ARG A 13 -2.648 -7.380 -16.440 1.00 23.21 H new ATOM 0 HH22 ARG A 13 -0.965 -6.851 -16.513 1.00 23.21 H new ATOM 195 N GLU A 14 -7.791 -1.262 -12.015 1.00 1.11 N ATOM 196 CA GLU A 14 -8.511 -0.018 -11.731 1.00 51.50 C ATOM 197 C GLU A 14 -8.288 0.463 -10.305 1.00 24.40 C ATOM 198 O GLU A 14 -8.172 1.661 -10.055 1.00 3.23 O ATOM 199 CB GLU A 14 -10.012 -0.260 -11.915 1.00 60.44 C ATOM 200 CG GLU A 14 -10.876 0.965 -11.666 1.00 14.53 C ATOM 201 CD GLU A 14 -12.339 0.636 -11.614 1.00 22.31 C ATOM 202 OE1 GLU A 14 -12.979 0.542 -12.673 1.00 62.20 O ATOM 203 OE2 GLU A 14 -12.874 0.471 -10.496 1.00 24.33 O ATOM 0 H GLU A 14 -8.395 -1.980 -12.416 1.00 1.11 H new ATOM 0 HA GLU A 14 -8.135 0.742 -12.416 1.00 51.50 H new ATOM 0 HB2 GLU A 14 -10.189 -0.616 -12.930 1.00 60.44 H new ATOM 0 HB3 GLU A 14 -10.326 -1.055 -11.239 1.00 60.44 H new ATOM 0 HG2 GLU A 14 -10.578 1.431 -10.727 1.00 14.53 H new ATOM 0 HG3 GLU A 14 -10.699 1.697 -12.455 1.00 14.53 H new ATOM 210 N SER A 15 -8.208 -0.466 -9.385 1.00 72.20 N ATOM 211 CA SER A 15 -8.125 -0.142 -7.988 1.00 0.43 C ATOM 212 C SER A 15 -6.722 0.266 -7.537 1.00 20.41 C ATOM 213 O SER A 15 -6.446 0.267 -6.345 1.00 74.54 O ATOM 214 CB SER A 15 -8.646 -1.304 -7.168 1.00 30.25 C ATOM 215 OG SER A 15 -9.986 -1.599 -7.534 1.00 75.42 O ATOM 0 H SER A 15 -8.199 -1.466 -9.586 1.00 72.20 H new ATOM 0 HA SER A 15 -8.749 0.736 -7.823 1.00 0.43 H new ATOM 0 HB2 SER A 15 -8.017 -2.180 -7.325 1.00 30.25 H new ATOM 0 HB3 SER A 15 -8.596 -1.061 -6.107 1.00 30.25 H new ATOM 0 HG SER A 15 -9.997 -2.033 -8.413 1.00 75.42 H new ATOM 221 N LEU A 16 -5.866 0.671 -8.471 1.00 23.54 N ATOM 222 CA LEU A 16 -4.541 1.136 -8.115 1.00 2.25 C ATOM 223 C LEU A 16 -4.736 2.531 -7.578 1.00 62.44 C ATOM 224 O LEU A 16 -5.198 3.432 -8.276 1.00 10.24 O ATOM 225 CB LEU A 16 -3.597 1.102 -9.354 1.00 0.33 C ATOM 226 CG LEU A 16 -2.068 1.376 -9.174 1.00 53.33 C ATOM 227 CD1 LEU A 16 -1.381 1.195 -10.505 1.00 11.01 C ATOM 228 CD2 LEU A 16 -1.792 2.786 -8.669 1.00 55.53 C ATOM 0 H LEU A 16 -6.069 0.685 -9.470 1.00 23.54 H new ATOM 0 HA LEU A 16 -4.064 0.501 -7.369 1.00 2.25 H new ATOM 0 HB2 LEU A 16 -3.699 0.119 -9.814 1.00 0.33 H new ATOM 0 HB3 LEU A 16 -3.976 1.830 -10.071 1.00 0.33 H new ATOM 0 HG LEU A 16 -1.688 0.673 -8.432 1.00 53.33 H new ATOM 0 HD11 LEU A 16 -0.313 1.384 -10.392 1.00 11.01 H new ATOM 0 HD12 LEU A 16 -1.534 0.175 -10.858 1.00 11.01 H new ATOM 0 HD13 LEU A 16 -1.799 1.895 -11.228 1.00 11.01 H new ATOM 0 HD21 LEU A 16 -0.717 2.929 -8.560 1.00 55.53 H new ATOM 0 HD22 LEU A 16 -2.184 3.511 -9.382 1.00 55.53 H new ATOM 0 HD23 LEU A 16 -2.277 2.928 -7.703 1.00 55.53 H new ATOM 240 N SER A 17 -4.436 2.672 -6.343 1.00 40.25 N ATOM 241 CA SER A 17 -4.722 3.869 -5.619 1.00 15.55 C ATOM 242 C SER A 17 -3.483 4.489 -5.012 1.00 51.22 C ATOM 243 O SER A 17 -3.551 5.538 -4.369 1.00 12.24 O ATOM 244 CB SER A 17 -5.724 3.517 -4.546 1.00 14.42 C ATOM 245 OG SER A 17 -5.254 2.424 -3.770 1.00 63.02 O ATOM 0 H SER A 17 -3.976 1.950 -5.788 1.00 40.25 H new ATOM 0 HA SER A 17 -5.124 4.617 -6.303 1.00 15.55 H new ATOM 0 HB2 SER A 17 -5.897 4.380 -3.903 1.00 14.42 H new ATOM 0 HB3 SER A 17 -6.681 3.263 -5.002 1.00 14.42 H new ATOM 0 HG SER A 17 -5.736 2.397 -2.917 1.00 63.02 H new ATOM 251 N GLY A 18 -2.376 3.838 -5.185 1.00 42.13 N ATOM 252 CA GLY A 18 -1.152 4.338 -4.667 1.00 0.02 C ATOM 253 C GLY A 18 -0.021 3.476 -5.082 1.00 63.21 C ATOM 254 O GLY A 18 -0.243 2.333 -5.516 1.00 32.14 O ATOM 0 H GLY A 18 -2.300 2.953 -5.686 1.00 42.13 H new ATOM 0 HA2 GLY A 18 -0.990 5.356 -5.021 1.00 0.02 H new ATOM 0 HA3 GLY A 18 -1.202 4.383 -3.579 1.00 0.02 H new ATOM 258 N VAL A 19 1.166 3.997 -4.983 1.00 45.11 N ATOM 259 CA VAL A 19 2.365 3.272 -5.310 1.00 41.43 C ATOM 260 C VAL A 19 3.477 3.592 -4.351 1.00 34.54 C ATOM 261 O VAL A 19 3.550 4.698 -3.794 1.00 33.01 O ATOM 262 CB VAL A 19 2.870 3.519 -6.761 1.00 61.54 C ATOM 263 CG1 VAL A 19 1.992 2.836 -7.777 1.00 53.34 C ATOM 264 CG2 VAL A 19 2.962 5.003 -7.069 1.00 21.55 C ATOM 0 H VAL A 19 1.335 4.952 -4.668 1.00 45.11 H new ATOM 0 HA VAL A 19 2.088 2.221 -5.229 1.00 41.43 H new ATOM 0 HB VAL A 19 3.869 3.088 -6.826 1.00 61.54 H new ATOM 0 HG11 VAL A 19 2.375 3.031 -8.779 1.00 53.34 H new ATOM 0 HG12 VAL A 19 1.989 1.762 -7.592 1.00 53.34 H new ATOM 0 HG13 VAL A 19 0.975 3.221 -7.697 1.00 53.34 H new ATOM 0 HG21 VAL A 19 3.318 5.141 -8.090 1.00 21.55 H new ATOM 0 HG22 VAL A 19 1.977 5.458 -6.963 1.00 21.55 H new ATOM 0 HG23 VAL A 19 3.657 5.476 -6.375 1.00 21.55 H new ATOM 274 N CYS A 20 4.310 2.637 -4.154 1.00 23.30 N ATOM 275 CA CYS A 20 5.476 2.771 -3.344 1.00 63.52 C ATOM 276 C CYS A 20 6.579 1.932 -3.911 1.00 44.03 C ATOM 277 O CYS A 20 6.430 0.743 -4.086 1.00 34.44 O ATOM 278 CB CYS A 20 5.192 2.410 -1.866 1.00 0.10 C ATOM 279 SG CYS A 20 4.307 0.853 -1.573 1.00 15.24 S ATOM 0 H CYS A 20 4.200 1.709 -4.563 1.00 23.30 H new ATOM 0 HA CYS A 20 5.787 3.816 -3.354 1.00 63.52 H new ATOM 0 HB2 CYS A 20 6.143 2.368 -1.336 1.00 0.10 H new ATOM 0 HB3 CYS A 20 4.615 3.220 -1.421 1.00 0.10 H new ATOM 284 N GLU A 21 7.670 2.539 -4.233 1.00 70.24 N ATOM 285 CA GLU A 21 8.766 1.793 -4.739 1.00 14.30 C ATOM 286 C GLU A 21 9.697 1.532 -3.612 1.00 12.01 C ATOM 287 O GLU A 21 10.156 2.457 -2.916 1.00 23.11 O ATOM 288 CB GLU A 21 9.417 2.494 -5.938 1.00 61.24 C ATOM 289 CG GLU A 21 10.593 1.746 -6.601 1.00 74.25 C ATOM 290 CD GLU A 21 11.913 1.854 -5.857 1.00 52.01 C ATOM 291 OE1 GLU A 21 12.616 2.859 -6.047 1.00 34.15 O ATOM 292 OE2 GLU A 21 12.268 0.957 -5.081 1.00 64.34 O ATOM 0 H GLU A 21 7.825 3.544 -4.155 1.00 70.24 H new ATOM 0 HA GLU A 21 8.434 0.834 -5.136 1.00 14.30 H new ATOM 0 HB2 GLU A 21 8.650 2.667 -6.693 1.00 61.24 H new ATOM 0 HB3 GLU A 21 9.771 3.472 -5.613 1.00 61.24 H new ATOM 0 HG2 GLU A 21 10.329 0.693 -6.695 1.00 74.25 H new ATOM 0 HG3 GLU A 21 10.728 2.132 -7.611 1.00 74.25 H new ATOM 299 N ILE A 22 9.937 0.280 -3.393 1.00 11.23 N ATOM 300 CA ILE A 22 10.694 -0.168 -2.276 1.00 74.22 C ATOM 301 C ILE A 22 11.647 -1.249 -2.745 1.00 4.42 C ATOM 302 O ILE A 22 11.228 -2.207 -3.405 1.00 32.12 O ATOM 303 CB ILE A 22 9.761 -0.758 -1.179 1.00 52.31 C ATOM 304 CG1 ILE A 22 8.579 0.196 -0.905 1.00 25.10 C ATOM 305 CG2 ILE A 22 10.550 -1.003 0.098 1.00 13.04 C ATOM 306 CD1 ILE A 22 7.562 -0.363 0.029 1.00 14.31 C ATOM 0 H ILE A 22 9.605 -0.471 -3.998 1.00 11.23 H new ATOM 0 HA ILE A 22 11.240 0.675 -1.853 1.00 74.22 H new ATOM 0 HB ILE A 22 9.361 -1.708 -1.534 1.00 52.31 H new ATOM 0 HG12 ILE A 22 8.964 1.128 -0.493 1.00 25.10 H new ATOM 0 HG13 ILE A 22 8.095 0.441 -1.850 1.00 25.10 H new ATOM 0 HG21 ILE A 22 9.889 -1.416 0.860 1.00 13.04 H new ATOM 0 HG22 ILE A 22 11.357 -1.707 -0.103 1.00 13.04 H new ATOM 0 HG23 ILE A 22 10.970 -0.062 0.453 1.00 13.04 H new ATOM 0 HD11 ILE A 22 6.762 0.363 0.173 1.00 14.31 H new ATOM 0 HD12 ILE A 22 7.148 -1.280 -0.390 1.00 14.31 H new ATOM 0 HD13 ILE A 22 8.031 -0.582 0.988 1.00 14.31 H new ATOM 318 N SER A 23 12.903 -1.087 -2.408 1.00 74.04 N ATOM 319 CA SER A 23 14.006 -2.009 -2.754 1.00 21.10 C ATOM 320 C SER A 23 14.110 -2.300 -4.276 1.00 60.01 C ATOM 321 O SER A 23 14.543 -3.380 -4.680 1.00 71.54 O ATOM 322 CB SER A 23 13.909 -3.326 -1.912 1.00 0.11 C ATOM 323 OG SER A 23 12.659 -4.011 -2.087 1.00 1.14 O ATOM 0 H SER A 23 13.218 -0.284 -1.864 1.00 74.04 H new ATOM 0 HA SER A 23 14.935 -1.502 -2.493 1.00 21.10 H new ATOM 0 HB2 SER A 23 14.725 -3.992 -2.193 1.00 0.11 H new ATOM 0 HB3 SER A 23 14.042 -3.087 -0.857 1.00 0.11 H new ATOM 0 HG SER A 23 12.193 -3.647 -2.868 1.00 1.14 H new ATOM 329 N GLY A 24 13.759 -1.323 -5.105 1.00 21.21 N ATOM 330 CA GLY A 24 13.882 -1.488 -6.543 1.00 24.10 C ATOM 331 C GLY A 24 12.675 -2.164 -7.150 1.00 50.25 C ATOM 332 O GLY A 24 12.684 -2.553 -8.327 1.00 62.13 O ATOM 0 H GLY A 24 13.391 -0.419 -4.808 1.00 21.21 H new ATOM 0 HA2 GLY A 24 14.020 -0.512 -7.008 1.00 24.10 H new ATOM 0 HA3 GLY A 24 14.773 -2.075 -6.764 1.00 24.10 H new ATOM 336 N ARG A 25 11.644 -2.301 -6.368 1.00 4.50 N ATOM 337 CA ARG A 25 10.444 -2.938 -6.784 1.00 63.45 C ATOM 338 C ARG A 25 9.292 -1.974 -6.602 1.00 12.04 C ATOM 339 O ARG A 25 9.224 -1.284 -5.586 1.00 12.00 O ATOM 340 CB ARG A 25 10.235 -4.174 -5.934 1.00 50.31 C ATOM 341 CG ARG A 25 9.035 -4.983 -6.310 1.00 23.12 C ATOM 342 CD ARG A 25 8.916 -6.207 -5.441 1.00 22.12 C ATOM 343 NE ARG A 25 10.068 -7.102 -5.565 1.00 51.13 N ATOM 344 CZ ARG A 25 10.425 -8.009 -4.646 1.00 12.30 C ATOM 345 NH1 ARG A 25 9.812 -8.043 -3.462 1.00 63.23 N ATOM 346 NH2 ARG A 25 11.415 -8.857 -4.897 1.00 62.44 N ATOM 0 H ARG A 25 11.621 -1.964 -5.406 1.00 4.50 H new ATOM 0 HA ARG A 25 10.503 -3.228 -7.833 1.00 63.45 H new ATOM 0 HB2 ARG A 25 11.121 -4.805 -6.006 1.00 50.31 H new ATOM 0 HB3 ARG A 25 10.143 -3.872 -4.891 1.00 50.31 H new ATOM 0 HG2 ARG A 25 8.136 -4.374 -6.212 1.00 23.12 H new ATOM 0 HG3 ARG A 25 9.106 -5.281 -7.356 1.00 23.12 H new ATOM 0 HD2 ARG A 25 8.810 -5.900 -4.401 1.00 22.12 H new ATOM 0 HD3 ARG A 25 8.009 -6.750 -5.707 1.00 22.12 H new ATOM 0 HE ARG A 25 10.637 -7.030 -6.408 1.00 51.13 H new ATOM 0 HH11 ARG A 25 9.068 -7.377 -3.253 1.00 63.23 H new ATOM 0 HH12 ARG A 25 10.087 -8.735 -2.765 1.00 63.23 H new ATOM 0 HH21 ARG A 25 11.905 -8.819 -5.791 1.00 62.44 H new ATOM 0 HH22 ARG A 25 11.686 -9.547 -4.196 1.00 62.44 H new ATOM 360 N LEU A 26 8.392 -1.919 -7.558 1.00 25.23 N ATOM 361 CA LEU A 26 7.299 -1.002 -7.454 1.00 55.31 C ATOM 362 C LEU A 26 6.111 -1.732 -6.840 1.00 72.53 C ATOM 363 O LEU A 26 5.602 -2.707 -7.400 1.00 3.14 O ATOM 364 CB LEU A 26 6.882 -0.480 -8.830 1.00 53.33 C ATOM 365 CG LEU A 26 6.418 0.990 -8.908 1.00 64.52 C ATOM 366 CD1 LEU A 26 5.537 1.402 -7.758 1.00 44.14 C ATOM 367 CD2 LEU A 26 7.583 1.930 -9.104 1.00 43.43 C ATOM 0 H LEU A 26 8.401 -2.493 -8.401 1.00 25.23 H new ATOM 0 HA LEU A 26 7.611 -0.159 -6.838 1.00 55.31 H new ATOM 0 HB2 LEU A 26 7.724 -0.606 -9.510 1.00 53.33 H new ATOM 0 HB3 LEU A 26 6.075 -1.111 -9.202 1.00 53.33 H new ATOM 0 HG LEU A 26 5.787 1.063 -9.794 1.00 64.52 H new ATOM 0 HD11 LEU A 26 5.248 2.446 -7.877 1.00 44.14 H new ATOM 0 HD12 LEU A 26 4.644 0.778 -7.742 1.00 44.14 H new ATOM 0 HD13 LEU A 26 6.081 1.280 -6.821 1.00 44.14 H new ATOM 0 HD21 LEU A 26 7.218 2.956 -9.154 1.00 43.43 H new ATOM 0 HD22 LEU A 26 8.275 1.831 -8.267 1.00 43.43 H new ATOM 0 HD23 LEU A 26 8.098 1.682 -10.032 1.00 43.43 H new ATOM 379 N TYR A 27 5.709 -1.277 -5.707 1.00 52.31 N ATOM 380 CA TYR A 27 4.578 -1.788 -5.011 1.00 23.21 C ATOM 381 C TYR A 27 3.367 -0.923 -5.300 1.00 12.52 C ATOM 382 O TYR A 27 3.364 0.269 -5.032 1.00 71.30 O ATOM 383 CB TYR A 27 4.872 -1.847 -3.504 1.00 42.31 C ATOM 384 CG TYR A 27 5.866 -2.912 -3.111 1.00 13.43 C ATOM 385 CD1 TYR A 27 5.441 -4.200 -2.827 1.00 61.23 C ATOM 386 CD2 TYR A 27 7.226 -2.637 -3.024 1.00 3.40 C ATOM 387 CE1 TYR A 27 6.337 -5.183 -2.469 1.00 54.00 C ATOM 388 CE2 TYR A 27 8.129 -3.622 -2.663 1.00 35.34 C ATOM 389 CZ TYR A 27 7.676 -4.890 -2.389 1.00 12.33 C ATOM 390 OH TYR A 27 8.573 -5.876 -2.036 1.00 62.43 O ATOM 0 H TYR A 27 6.174 -0.511 -5.220 1.00 52.31 H new ATOM 0 HA TYR A 27 4.365 -2.801 -5.353 1.00 23.21 H new ATOM 0 HB2 TYR A 27 5.248 -0.877 -3.180 1.00 42.31 H new ATOM 0 HB3 TYR A 27 3.938 -2.022 -2.969 1.00 42.31 H new ATOM 0 HD1 TYR A 27 4.389 -4.437 -2.887 1.00 61.23 H new ATOM 0 HD2 TYR A 27 7.583 -1.641 -3.241 1.00 3.40 H new ATOM 0 HE1 TYR A 27 5.987 -6.181 -2.252 1.00 54.00 H new ATOM 0 HE2 TYR A 27 9.183 -3.395 -2.597 1.00 35.34 H new ATOM 0 HH TYR A 27 9.480 -5.505 -2.027 1.00 62.43 H new ATOM 400 N ARG A 28 2.377 -1.518 -5.882 1.00 3.02 N ATOM 401 CA ARG A 28 1.138 -0.846 -6.186 1.00 63.44 C ATOM 402 C ARG A 28 0.127 -1.196 -5.161 1.00 60.23 C ATOM 403 O ARG A 28 0.112 -2.307 -4.648 1.00 15.23 O ATOM 404 CB ARG A 28 0.627 -1.257 -7.553 1.00 24.40 C ATOM 405 CG ARG A 28 1.376 -0.662 -8.698 1.00 34.34 C ATOM 406 CD ARG A 28 1.059 -1.374 -9.977 1.00 53.14 C ATOM 407 NE ARG A 28 1.745 -0.781 -11.124 1.00 50.40 N ATOM 408 CZ ARG A 28 2.780 -1.338 -11.769 1.00 61.14 C ATOM 409 NH1 ARG A 28 3.411 -2.386 -11.240 1.00 11.51 N ATOM 410 NH2 ARG A 28 3.216 -0.812 -12.900 1.00 31.10 N ATOM 0 H ARG A 28 2.398 -2.497 -6.167 1.00 3.02 H new ATOM 0 HA ARG A 28 1.315 0.230 -6.187 1.00 63.44 H new ATOM 0 HB2 ARG A 28 0.671 -2.343 -7.632 1.00 24.40 H new ATOM 0 HB3 ARG A 28 -0.422 -0.974 -7.635 1.00 24.40 H new ATOM 0 HG2 ARG A 28 1.122 0.394 -8.793 1.00 34.34 H new ATOM 0 HG3 ARG A 28 2.447 -0.716 -8.504 1.00 34.34 H new ATOM 0 HD2 ARG A 28 1.344 -2.422 -9.888 1.00 53.14 H new ATOM 0 HD3 ARG A 28 -0.017 -1.350 -10.147 1.00 53.14 H new ATOM 0 HE ARG A 28 1.412 0.123 -11.458 1.00 50.40 H new ATOM 0 HH11 ARG A 28 3.107 -2.765 -10.343 1.00 11.51 H new ATOM 0 HH12 ARG A 28 4.198 -2.809 -11.732 1.00 11.51 H new ATOM 0 HH21 ARG A 28 2.765 0.019 -13.283 1.00 31.10 H new ATOM 0 HH22 ARG A 28 4.004 -1.237 -13.390 1.00 31.10 H new ATOM 424 N LEU A 29 -0.699 -0.284 -4.854 1.00 3.55 N ATOM 425 CA LEU A 29 -1.710 -0.517 -3.901 1.00 31.45 C ATOM 426 C LEU A 29 -3.024 -0.594 -4.602 1.00 22.40 C ATOM 427 O LEU A 29 -3.440 0.366 -5.236 1.00 31.04 O ATOM 428 CB LEU A 29 -1.732 0.617 -2.885 1.00 4.12 C ATOM 429 CG LEU A 29 -0.389 0.918 -2.221 1.00 73.02 C ATOM 430 CD1 LEU A 29 -0.514 2.024 -1.218 1.00 2.55 C ATOM 431 CD2 LEU A 29 0.187 -0.313 -1.576 1.00 24.11 C ATOM 0 H LEU A 29 -0.698 0.653 -5.256 1.00 3.55 H new ATOM 0 HA LEU A 29 -1.516 -1.453 -3.378 1.00 31.45 H new ATOM 0 HB2 LEU A 29 -2.086 1.521 -3.380 1.00 4.12 H new ATOM 0 HB3 LEU A 29 -2.457 0.374 -2.109 1.00 4.12 H new ATOM 0 HG LEU A 29 0.295 1.245 -3.004 1.00 73.02 H new ATOM 0 HD11 LEU A 29 0.458 2.214 -0.763 1.00 2.55 H new ATOM 0 HD12 LEU A 29 -0.865 2.928 -1.715 1.00 2.55 H new ATOM 0 HD13 LEU A 29 -1.226 1.735 -0.445 1.00 2.55 H new ATOM 0 HD21 LEU A 29 1.142 -0.068 -1.112 1.00 24.11 H new ATOM 0 HD22 LEU A 29 -0.502 -0.681 -0.816 1.00 24.11 H new ATOM 0 HD23 LEU A 29 0.338 -1.083 -2.332 1.00 24.11 H new ATOM 443 N CYS A 30 -3.643 -1.729 -4.560 1.00 53.33 N ATOM 444 CA CYS A 30 -4.969 -1.844 -5.073 1.00 3.13 C ATOM 445 C CYS A 30 -5.895 -2.193 -3.964 1.00 53.23 C ATOM 446 O CYS A 30 -5.738 -3.221 -3.306 1.00 3.42 O ATOM 447 CB CYS A 30 -5.091 -2.743 -6.319 1.00 13.35 C ATOM 448 SG CYS A 30 -4.435 -4.409 -6.211 1.00 52.43 S ATOM 0 H CYS A 30 -3.252 -2.589 -4.176 1.00 53.33 H new ATOM 0 HA CYS A 30 -5.269 -0.872 -5.465 1.00 3.13 H new ATOM 0 HB2 CYS A 30 -6.147 -2.814 -6.579 1.00 13.35 H new ATOM 0 HB3 CYS A 30 -4.592 -2.239 -7.147 1.00 13.35 H new ATOM 453 N CYS A 31 -6.825 -1.321 -3.710 1.00 22.34 N ATOM 454 CA CYS A 31 -7.655 -1.473 -2.568 1.00 72.22 C ATOM 455 C CYS A 31 -9.071 -1.847 -2.966 1.00 13.41 C ATOM 456 O CYS A 31 -9.596 -1.370 -3.983 1.00 50.21 O ATOM 457 CB CYS A 31 -7.636 -0.189 -1.751 1.00 52.52 C ATOM 458 SG CYS A 31 -8.271 -0.381 -0.069 1.00 63.34 S ATOM 0 H CYS A 31 -7.022 -0.500 -4.282 1.00 22.34 H new ATOM 0 HA CYS A 31 -7.267 -2.287 -1.956 1.00 72.22 H new ATOM 0 HB2 CYS A 31 -6.613 0.184 -1.702 1.00 52.52 H new ATOM 0 HB3 CYS A 31 -8.227 0.568 -2.268 1.00 52.52 H new ATOM 463 N ARG A 32 -9.671 -2.689 -2.161 1.00 51.41 N ATOM 464 CA ARG A 32 -11.009 -3.207 -2.387 1.00 71.25 C ATOM 465 C ARG A 32 -11.861 -2.966 -1.143 1.00 4.31 C ATOM 466 O ARG A 32 -11.317 -2.620 -0.065 1.00 34.41 O ATOM 467 CB ARG A 32 -10.927 -4.716 -2.695 1.00 44.42 C ATOM 468 CG ARG A 32 -10.284 -5.530 -1.573 1.00 43.12 C ATOM 469 CD ARG A 32 -10.149 -7.005 -1.920 1.00 20.33 C ATOM 470 NE ARG A 32 -11.454 -7.658 -2.151 1.00 12.52 N ATOM 471 CZ ARG A 32 -11.637 -8.844 -2.778 1.00 42.14 C ATOM 472 NH1 ARG A 32 -10.612 -9.471 -3.364 1.00 75.42 N ATOM 473 NH2 ARG A 32 -12.854 -9.379 -2.841 1.00 2.55 N ATOM 0 H ARG A 32 -9.237 -3.045 -1.309 1.00 51.41 H new ATOM 0 HA ARG A 32 -11.467 -2.697 -3.234 1.00 71.25 H new ATOM 0 HB2 ARG A 32 -11.931 -5.097 -2.880 1.00 44.42 H new ATOM 0 HB3 ARG A 32 -10.357 -4.862 -3.612 1.00 44.42 H new ATOM 0 HG2 ARG A 32 -9.298 -5.121 -1.353 1.00 43.12 H new ATOM 0 HG3 ARG A 32 -10.881 -5.427 -0.667 1.00 43.12 H new ATOM 0 HD2 ARG A 32 -9.532 -7.109 -2.813 1.00 20.33 H new ATOM 0 HD3 ARG A 32 -9.629 -7.518 -1.111 1.00 20.33 H new ATOM 0 HE ARG A 32 -12.286 -7.176 -1.810 1.00 12.52 H new ATOM 0 HH11 ARG A 32 -9.680 -9.056 -3.342 1.00 75.42 H new ATOM 0 HH12 ARG A 32 -10.762 -10.364 -3.833 1.00 75.42 H new ATOM 0 HH21 ARG A 32 -13.646 -8.896 -2.418 1.00 2.55 H new ATOM 0 HH22 ARG A 32 -12.995 -10.272 -3.313 1.00 2.55 H new TER 487 ARG A 32 ATOM 488 N ALA B 101 -9.944 6.439 -5.280 1.00 24.15 N ATOM 489 CA ALA B 101 -9.221 5.885 -4.152 1.00 2.03 C ATOM 490 C ALA B 101 -7.803 6.409 -4.126 1.00 23.34 C ATOM 491 O ALA B 101 -7.167 6.561 -5.173 1.00 62.54 O ATOM 492 CB ALA B 101 -9.208 4.356 -4.211 1.00 52.22 C ATOM 0 HA ALA B 101 -9.732 6.194 -3.240 1.00 2.03 H new ATOM 0 HB1 ALA B 101 -8.660 3.963 -3.354 1.00 52.22 H new ATOM 0 HB2 ALA B 101 -10.232 3.982 -4.189 1.00 52.22 H new ATOM 0 HB3 ALA B 101 -8.723 4.032 -5.132 1.00 52.22 H new ATOM 498 N THR B 102 -7.321 6.717 -2.963 1.00 73.43 N ATOM 499 CA THR B 102 -5.965 7.144 -2.793 1.00 10.24 C ATOM 500 C THR B 102 -5.405 6.516 -1.535 1.00 34.14 C ATOM 501 O THR B 102 -5.833 6.825 -0.430 1.00 35.04 O ATOM 502 CB THR B 102 -5.874 8.684 -2.720 1.00 44.30 C ATOM 503 OG1 THR B 102 -6.395 9.240 -3.944 1.00 62.14 O ATOM 504 CG2 THR B 102 -4.430 9.149 -2.516 1.00 55.44 C ATOM 0 H THR B 102 -7.860 6.679 -2.098 1.00 73.43 H new ATOM 0 HA THR B 102 -5.378 6.822 -3.653 1.00 10.24 H new ATOM 0 HB THR B 102 -6.459 9.028 -1.867 1.00 44.30 H new ATOM 0 HG1 THR B 102 -6.343 10.218 -3.907 1.00 62.14 H new ATOM 0 HG21 THR B 102 -4.402 10.238 -2.469 1.00 55.44 H new ATOM 0 HG22 THR B 102 -4.043 8.735 -1.585 1.00 55.44 H new ATOM 0 HG23 THR B 102 -3.816 8.806 -3.349 1.00 55.44 H new ATOM 512 N CYS B 103 -4.467 5.644 -1.707 1.00 12.24 N ATOM 513 CA CYS B 103 -3.878 4.942 -0.604 1.00 74.14 C ATOM 514 C CYS B 103 -2.370 5.157 -0.710 1.00 40.01 C ATOM 515 O CYS B 103 -1.893 5.603 -1.752 1.00 12.45 O ATOM 516 CB CYS B 103 -4.194 3.429 -0.692 1.00 60.34 C ATOM 517 SG CYS B 103 -5.967 2.926 -0.986 1.00 13.34 S ATOM 0 H CYS B 103 -4.083 5.394 -2.618 1.00 12.24 H new ATOM 0 HA CYS B 103 -4.272 5.309 0.344 1.00 74.14 H new ATOM 0 HB2 CYS B 103 -3.589 3.007 -1.494 1.00 60.34 H new ATOM 0 HB3 CYS B 103 -3.863 2.963 0.236 1.00 60.34 H new ATOM 522 N TYR B 104 -1.626 4.848 0.326 1.00 33.25 N ATOM 523 CA TYR B 104 -0.185 5.036 0.302 1.00 53.34 C ATOM 524 C TYR B 104 0.489 4.159 1.322 1.00 74.24 C ATOM 525 O TYR B 104 -0.136 3.763 2.324 1.00 2.02 O ATOM 526 CB TYR B 104 0.218 6.514 0.459 1.00 33.30 C ATOM 527 CG TYR B 104 -0.361 7.219 1.654 1.00 70.45 C ATOM 528 CD1 TYR B 104 0.214 7.094 2.910 1.00 62.12 C ATOM 529 CD2 TYR B 104 -1.480 8.027 1.518 1.00 20.11 C ATOM 530 CE1 TYR B 104 -0.307 7.751 3.993 1.00 61.15 C ATOM 531 CE2 TYR B 104 -2.014 8.687 2.592 1.00 5.40 C ATOM 532 CZ TYR B 104 -1.423 8.550 3.834 1.00 44.34 C ATOM 533 OH TYR B 104 -1.943 9.213 4.917 1.00 11.13 O ATOM 0 H TYR B 104 -1.990 4.465 1.199 1.00 33.25 H new ATOM 0 HA TYR B 104 0.164 4.730 -0.684 1.00 53.34 H new ATOM 0 HB2 TYR B 104 1.305 6.572 0.516 1.00 33.30 H new ATOM 0 HB3 TYR B 104 -0.083 7.052 -0.440 1.00 33.30 H new ATOM 0 HD1 TYR B 104 1.086 6.469 3.036 1.00 62.12 H new ATOM 0 HD2 TYR B 104 -1.939 8.138 0.547 1.00 20.11 H new ATOM 0 HE1 TYR B 104 0.152 7.645 4.965 1.00 61.15 H new ATOM 0 HE2 TYR B 104 -2.889 9.309 2.470 1.00 5.40 H new ATOM 0 HH TYR B 104 -2.726 9.732 4.638 1.00 11.13 H new ATOM 543 N CYS B 105 1.732 3.848 1.070 1.00 42.20 N ATOM 544 CA CYS B 105 2.486 2.972 1.916 1.00 63.41 C ATOM 545 C CYS B 105 3.215 3.799 2.969 1.00 10.14 C ATOM 546 O CYS B 105 4.223 4.452 2.674 1.00 12.25 O ATOM 547 CB CYS B 105 3.490 2.180 1.068 1.00 1.44 C ATOM 548 SG CYS B 105 2.745 1.392 -0.393 1.00 31.04 S ATOM 0 H CYS B 105 2.251 4.200 0.265 1.00 42.20 H new ATOM 0 HA CYS B 105 1.818 2.269 2.415 1.00 63.41 H new ATOM 0 HB2 CYS B 105 4.287 2.849 0.743 1.00 1.44 H new ATOM 0 HB3 CYS B 105 3.952 1.412 1.689 1.00 1.44 H new ATOM 553 N ARG B 106 2.685 3.809 4.169 1.00 52.33 N ATOM 554 CA ARG B 106 3.268 4.570 5.253 1.00 62.21 C ATOM 555 C ARG B 106 4.241 3.732 6.040 1.00 24.13 C ATOM 556 O ARG B 106 3.992 2.555 6.313 1.00 41.42 O ATOM 557 CB ARG B 106 2.200 5.154 6.189 1.00 45.40 C ATOM 558 CG ARG B 106 1.157 4.152 6.617 1.00 21.43 C ATOM 559 CD ARG B 106 0.317 4.640 7.762 1.00 32.24 C ATOM 560 NE ARG B 106 -0.841 3.753 8.009 1.00 34.43 N ATOM 561 CZ ARG B 106 -1.304 3.374 9.212 1.00 24.20 C ATOM 562 NH1 ARG B 106 -0.558 3.519 10.295 1.00 53.12 N ATOM 563 NH2 ARG B 106 -2.483 2.773 9.307 1.00 10.01 N ATOM 0 H ARG B 106 1.842 3.294 4.423 1.00 52.33 H new ATOM 0 HA ARG B 106 3.805 5.403 4.799 1.00 62.21 H new ATOM 0 HB2 ARG B 106 2.688 5.558 7.076 1.00 45.40 H new ATOM 0 HB3 ARG B 106 1.707 5.987 5.688 1.00 45.40 H new ATOM 0 HG2 ARG B 106 0.511 3.923 5.770 1.00 21.43 H new ATOM 0 HG3 ARG B 106 1.649 3.222 6.903 1.00 21.43 H new ATOM 0 HD2 ARG B 106 0.928 4.699 8.662 1.00 32.24 H new ATOM 0 HD3 ARG B 106 -0.036 5.649 7.550 1.00 32.24 H new ATOM 0 HE ARG B 106 -1.334 3.396 7.190 1.00 34.43 H new ATOM 0 HH11 ARG B 106 0.376 3.921 10.221 1.00 53.12 H new ATOM 0 HH12 ARG B 106 -0.917 3.229 11.204 1.00 53.12 H new ATOM 0 HH21 ARG B 106 -3.036 2.599 8.468 1.00 10.01 H new ATOM 0 HH22 ARG B 106 -2.836 2.484 10.219 1.00 10.01 H new ATOM 577 N THR B 107 5.322 4.337 6.424 1.00 74.12 N ATOM 578 CA THR B 107 6.359 3.680 7.171 1.00 45.40 C ATOM 579 C THR B 107 6.101 3.782 8.680 1.00 64.01 C ATOM 580 O THR B 107 7.009 3.619 9.491 1.00 22.44 O ATOM 581 CB THR B 107 7.715 4.314 6.817 1.00 11.35 C ATOM 582 OG1 THR B 107 7.649 5.732 7.024 1.00 12.12 O ATOM 583 CG2 THR B 107 8.060 4.044 5.367 1.00 3.41 C ATOM 0 H THR B 107 5.516 5.319 6.226 1.00 74.12 H new ATOM 0 HA THR B 107 6.368 2.622 6.907 1.00 45.40 H new ATOM 0 HB THR B 107 8.482 3.877 7.456 1.00 11.35 H new ATOM 0 HG1 THR B 107 8.513 6.136 6.800 1.00 12.12 H new ATOM 0 HG21 THR B 107 9.022 4.499 5.131 1.00 3.41 H new ATOM 0 HG22 THR B 107 8.117 2.968 5.201 1.00 3.41 H new ATOM 0 HG23 THR B 107 7.290 4.470 4.724 1.00 3.41 H new ATOM 591 N GLY B 108 4.855 3.998 9.040 1.00 65.00 N ATOM 592 CA GLY B 108 4.488 4.151 10.409 1.00 22.32 C ATOM 593 C GLY B 108 3.033 4.485 10.527 1.00 2.13 C ATOM 594 O GLY B 108 2.181 3.675 10.164 1.00 12.22 O ATOM 0 H GLY B 108 4.077 4.071 8.384 1.00 65.00 H new ATOM 0 HA2 GLY B 108 4.702 3.231 10.954 1.00 22.32 H new ATOM 0 HA3 GLY B 108 5.086 4.939 10.866 1.00 22.32 H new ATOM 598 N ARG B 109 2.745 5.672 10.973 1.00 4.41 N ATOM 599 CA ARG B 109 1.384 6.129 11.161 1.00 51.34 C ATOM 600 C ARG B 109 1.028 7.135 10.082 1.00 25.13 C ATOM 601 O ARG B 109 1.864 7.496 9.260 1.00 74.54 O ATOM 602 CB ARG B 109 1.233 6.802 12.537 1.00 24.21 C ATOM 603 CG ARG B 109 2.124 8.015 12.725 1.00 62.44 C ATOM 604 CD ARG B 109 1.977 8.629 14.108 1.00 53.23 C ATOM 605 NE ARG B 109 2.856 9.796 14.276 1.00 55.25 N ATOM 606 CZ ARG B 109 2.959 10.536 15.390 1.00 11.11 C ATOM 607 NH1 ARG B 109 2.249 10.229 16.469 1.00 43.14 N ATOM 608 NH2 ARG B 109 3.777 11.579 15.411 1.00 11.43 N ATOM 0 H ARG B 109 3.451 6.365 11.222 1.00 4.41 H new ATOM 0 HA ARG B 109 0.718 5.268 11.103 1.00 51.34 H new ATOM 0 HB2 ARG B 109 0.194 7.101 12.673 1.00 24.21 H new ATOM 0 HB3 ARG B 109 1.459 6.073 13.315 1.00 24.21 H new ATOM 0 HG2 ARG B 109 3.163 7.728 12.566 1.00 62.44 H new ATOM 0 HG3 ARG B 109 1.881 8.763 11.970 1.00 62.44 H new ATOM 0 HD2 ARG B 109 0.941 8.927 14.267 1.00 53.23 H new ATOM 0 HD3 ARG B 109 2.213 7.882 14.866 1.00 53.23 H new ATOM 0 HE ARG B 109 3.435 10.065 13.480 1.00 55.25 H new ATOM 0 HH11 ARG B 109 1.620 9.426 16.454 1.00 43.14 H new ATOM 0 HH12 ARG B 109 2.332 10.796 17.313 1.00 43.14 H new ATOM 0 HH21 ARG B 109 4.324 11.815 14.583 1.00 11.43 H new ATOM 0 HH22 ARG B 109 3.860 12.145 16.255 1.00 11.43 H new ATOM 622 N CYS B 110 -0.199 7.552 10.073 1.00 1.42 N ATOM 623 CA CYS B 110 -0.647 8.613 9.224 1.00 75.33 C ATOM 624 C CYS B 110 -1.582 9.473 10.032 1.00 14.12 C ATOM 625 O CYS B 110 -2.090 9.011 11.057 1.00 34.32 O ATOM 626 CB CYS B 110 -1.262 8.099 7.900 1.00 53.33 C ATOM 627 SG CYS B 110 -2.553 6.853 8.047 1.00 25.24 S ATOM 0 H CYS B 110 -0.931 7.159 10.665 1.00 1.42 H new ATOM 0 HA CYS B 110 0.199 9.216 8.895 1.00 75.33 H new ATOM 0 HB2 CYS B 110 -1.671 8.953 7.359 1.00 53.33 H new ATOM 0 HB3 CYS B 110 -0.459 7.689 7.287 1.00 53.33 H new ATOM 632 N ALA B 111 -1.839 10.685 9.592 1.00 44.15 N ATOM 633 CA ALA B 111 -2.574 11.649 10.401 1.00 2.31 C ATOM 634 C ALA B 111 -4.051 11.319 10.523 1.00 60.11 C ATOM 635 O ALA B 111 -4.721 11.810 11.427 1.00 61.43 O ATOM 636 CB ALA B 111 -2.381 13.053 9.861 1.00 30.32 C ATOM 0 H ALA B 111 -1.552 11.033 8.677 1.00 44.15 H new ATOM 0 HA ALA B 111 -2.160 11.592 11.408 1.00 2.31 H new ATOM 0 HB1 ALA B 111 -2.937 13.760 10.477 1.00 30.32 H new ATOM 0 HB2 ALA B 111 -1.322 13.308 9.882 1.00 30.32 H new ATOM 0 HB3 ALA B 111 -2.746 13.102 8.835 1.00 30.32 H new ATOM 642 N THR B 112 -4.560 10.510 9.628 1.00 62.30 N ATOM 643 CA THR B 112 -5.933 10.098 9.713 1.00 55.23 C ATOM 644 C THR B 112 -6.090 9.051 10.839 1.00 40.13 C ATOM 645 O THR B 112 -7.104 9.052 11.551 1.00 22.35 O ATOM 646 CB THR B 112 -6.482 9.568 8.340 1.00 0.02 C ATOM 647 OG1 THR B 112 -7.894 9.291 8.420 1.00 24.14 O ATOM 648 CG2 THR B 112 -5.751 8.307 7.885 1.00 40.53 C ATOM 0 H THR B 112 -4.044 10.126 8.836 1.00 62.30 H new ATOM 0 HA THR B 112 -6.538 10.971 9.958 1.00 55.23 H new ATOM 0 HB THR B 112 -6.306 10.357 7.608 1.00 0.02 H new ATOM 0 HG1 THR B 112 -8.213 8.964 7.553 1.00 24.14 H new ATOM 0 HG21 THR B 112 -6.161 7.973 6.932 1.00 40.53 H new ATOM 0 HG22 THR B 112 -4.689 8.524 7.768 1.00 40.53 H new ATOM 0 HG23 THR B 112 -5.880 7.522 8.630 1.00 40.53 H new ATOM 656 N ARG B 113 -5.036 8.205 11.027 1.00 2.42 N ATOM 657 CA ARG B 113 -5.006 7.135 12.055 1.00 62.44 C ATOM 658 C ARG B 113 -6.166 6.140 11.884 1.00 44.33 C ATOM 659 O ARG B 113 -6.991 6.292 10.978 1.00 64.43 O ATOM 660 CB ARG B 113 -5.003 7.740 13.479 1.00 62.54 C ATOM 661 CG ARG B 113 -3.769 8.572 13.803 1.00 20.11 C ATOM 662 CD ARG B 113 -2.517 7.707 13.977 1.00 24.35 C ATOM 663 NE ARG B 113 -2.595 6.875 15.194 1.00 21.24 N ATOM 664 CZ ARG B 113 -1.730 5.905 15.535 1.00 41.14 C ATOM 665 NH1 ARG B 113 -0.839 5.456 14.657 1.00 22.13 N ATOM 666 NH2 ARG B 113 -1.802 5.347 16.739 1.00 54.04 N ATOM 0 H ARG B 113 -4.185 8.250 10.467 1.00 2.42 H new ATOM 0 HA ARG B 113 -4.080 6.578 11.915 1.00 62.44 H new ATOM 0 HB2 ARG B 113 -5.889 8.364 13.598 1.00 62.54 H new ATOM 0 HB3 ARG B 113 -5.083 6.931 14.205 1.00 62.54 H new ATOM 0 HG2 ARG B 113 -3.601 9.295 13.005 1.00 20.11 H new ATOM 0 HG3 ARG B 113 -3.946 9.140 14.716 1.00 20.11 H new ATOM 0 HD2 ARG B 113 -2.393 7.065 13.105 1.00 24.35 H new ATOM 0 HD3 ARG B 113 -1.636 8.347 14.029 1.00 24.35 H new ATOM 0 HE ARG B 113 -3.372 7.052 15.831 1.00 21.24 H new ATOM 0 HH11 ARG B 113 -0.808 5.848 13.716 1.00 22.13 H new ATOM 0 HH12 ARG B 113 -0.186 4.719 14.924 1.00 22.13 H new ATOM 0 HH21 ARG B 113 -2.513 5.655 17.402 1.00 54.04 H new ATOM 0 HH22 ARG B 113 -1.146 4.610 17.000 1.00 54.04 H new ATOM 680 N GLU B 114 -6.191 5.101 12.736 1.00 44.33 N ATOM 681 CA GLU B 114 -7.276 4.095 12.786 1.00 44.14 C ATOM 682 C GLU B 114 -7.300 3.171 11.554 1.00 35.33 C ATOM 683 O GLU B 114 -7.094 1.963 11.669 1.00 61.13 O ATOM 684 CB GLU B 114 -8.628 4.789 12.975 1.00 1.11 C ATOM 685 CG GLU B 114 -9.830 3.881 13.026 1.00 62.12 C ATOM 686 CD GLU B 114 -11.095 4.673 13.155 1.00 75.53 C ATOM 687 OE1 GLU B 114 -11.631 5.121 12.122 1.00 14.35 O ATOM 688 OE2 GLU B 114 -11.567 4.885 14.281 1.00 31.21 O ATOM 0 H GLU B 114 -5.452 4.930 13.418 1.00 44.33 H new ATOM 0 HA GLU B 114 -7.076 3.452 13.643 1.00 44.14 H new ATOM 0 HB2 GLU B 114 -8.593 5.366 13.899 1.00 1.11 H new ATOM 0 HB3 GLU B 114 -8.767 5.500 12.160 1.00 1.11 H new ATOM 0 HG2 GLU B 114 -9.869 3.272 12.123 1.00 62.12 H new ATOM 0 HG3 GLU B 114 -9.738 3.196 13.869 1.00 62.12 H new ATOM 695 N SER B 115 -7.493 3.751 10.407 1.00 53.14 N ATOM 696 CA SER B 115 -7.653 3.041 9.176 1.00 4.45 C ATOM 697 C SER B 115 -6.369 2.387 8.650 1.00 24.13 C ATOM 698 O SER B 115 -5.615 2.970 7.892 1.00 60.40 O ATOM 699 CB SER B 115 -8.301 3.956 8.155 1.00 4.14 C ATOM 700 OG SER B 115 -9.543 4.425 8.676 1.00 53.54 O ATOM 0 H SER B 115 -7.545 4.764 10.301 1.00 53.14 H new ATOM 0 HA SER B 115 -8.310 2.193 9.372 1.00 4.45 H new ATOM 0 HB2 SER B 115 -7.644 4.797 7.932 1.00 4.14 H new ATOM 0 HB3 SER B 115 -8.463 3.421 7.219 1.00 4.14 H new ATOM 0 HG SER B 115 -9.968 5.019 8.023 1.00 53.54 H new ATOM 706 N LEU B 116 -6.084 1.217 9.163 1.00 22.53 N ATOM 707 CA LEU B 116 -5.033 0.388 8.639 1.00 43.43 C ATOM 708 C LEU B 116 -5.723 -0.662 7.794 1.00 54.13 C ATOM 709 O LEU B 116 -6.514 -1.463 8.297 1.00 62.41 O ATOM 710 CB LEU B 116 -4.159 -0.198 9.797 1.00 25.10 C ATOM 711 CG LEU B 116 -2.890 -1.038 9.466 1.00 23.22 C ATOM 712 CD1 LEU B 116 -2.173 -1.365 10.757 1.00 22.34 C ATOM 713 CD2 LEU B 116 -3.256 -2.336 8.770 1.00 54.10 C ATOM 0 H LEU B 116 -6.577 0.813 9.959 1.00 22.53 H new ATOM 0 HA LEU B 116 -4.325 0.942 8.023 1.00 43.43 H new ATOM 0 HB2 LEU B 116 -3.841 0.639 10.418 1.00 25.10 H new ATOM 0 HB3 LEU B 116 -4.809 -0.821 10.411 1.00 25.10 H new ATOM 0 HG LEU B 116 -2.253 -0.455 8.801 1.00 23.22 H new ATOM 0 HD11 LEU B 116 -1.282 -1.954 10.539 1.00 22.34 H new ATOM 0 HD12 LEU B 116 -1.884 -0.441 11.257 1.00 22.34 H new ATOM 0 HD13 LEU B 116 -2.836 -1.937 11.406 1.00 22.34 H new ATOM 0 HD21 LEU B 116 -2.349 -2.900 8.552 1.00 54.10 H new ATOM 0 HD22 LEU B 116 -3.904 -2.926 9.418 1.00 54.10 H new ATOM 0 HD23 LEU B 116 -3.778 -2.115 7.839 1.00 54.10 H new ATOM 725 N SER B 117 -5.451 -0.640 6.541 1.00 73.11 N ATOM 726 CA SER B 117 -6.135 -1.487 5.595 1.00 2.24 C ATOM 727 C SER B 117 -5.307 -2.662 5.134 1.00 73.22 C ATOM 728 O SER B 117 -5.843 -3.626 4.561 1.00 3.51 O ATOM 729 CB SER B 117 -6.577 -0.642 4.432 1.00 12.43 C ATOM 730 OG SER B 117 -5.525 0.208 4.000 1.00 13.34 O ATOM 0 H SER B 117 -4.744 -0.034 6.125 1.00 73.11 H new ATOM 0 HA SER B 117 -6.998 -1.926 6.096 1.00 2.24 H new ATOM 0 HB2 SER B 117 -6.894 -1.284 3.610 1.00 12.43 H new ATOM 0 HB3 SER B 117 -7.441 -0.042 4.719 1.00 12.43 H new ATOM 0 HG SER B 117 -5.615 0.377 3.039 1.00 13.34 H new ATOM 736 N GLY B 118 -4.025 -2.584 5.356 1.00 72.12 N ATOM 737 CA GLY B 118 -3.150 -3.633 4.967 1.00 24.42 C ATOM 738 C GLY B 118 -1.761 -3.352 5.423 1.00 51.34 C ATOM 739 O GLY B 118 -1.456 -2.216 5.813 1.00 51.42 O ATOM 0 H GLY B 118 -3.568 -1.793 5.809 1.00 72.12 H new ATOM 0 HA2 GLY B 118 -3.494 -4.577 5.391 1.00 24.42 H new ATOM 0 HA3 GLY B 118 -3.167 -3.745 3.883 1.00 24.42 H new ATOM 743 N VAL B 119 -0.937 -4.359 5.417 1.00 14.31 N ATOM 744 CA VAL B 119 0.462 -4.229 5.779 1.00 14.55 C ATOM 745 C VAL B 119 1.344 -5.031 4.875 1.00 12.03 C ATOM 746 O VAL B 119 0.923 -6.051 4.301 1.00 72.22 O ATOM 747 CB VAL B 119 0.781 -4.619 7.255 1.00 41.45 C ATOM 748 CG1 VAL B 119 0.320 -3.561 8.217 1.00 14.01 C ATOM 749 CG2 VAL B 119 0.164 -5.959 7.616 1.00 31.32 C ATOM 0 H VAL B 119 -1.211 -5.307 5.159 1.00 14.31 H new ATOM 0 HA VAL B 119 0.669 -3.165 5.666 1.00 14.55 H new ATOM 0 HB VAL B 119 1.865 -4.704 7.336 1.00 41.45 H new ATOM 0 HG11 VAL B 119 0.559 -3.867 9.236 1.00 14.01 H new ATOM 0 HG12 VAL B 119 0.824 -2.621 7.993 1.00 14.01 H new ATOM 0 HG13 VAL B 119 -0.758 -3.427 8.121 1.00 14.01 H new ATOM 0 HG21 VAL B 119 0.404 -6.203 8.651 1.00 31.32 H new ATOM 0 HG22 VAL B 119 -0.918 -5.905 7.498 1.00 31.32 H new ATOM 0 HG23 VAL B 119 0.563 -6.732 6.959 1.00 31.32 H new ATOM 759 N CYS B 120 2.532 -4.565 4.731 1.00 12.34 N ATOM 760 CA CYS B 120 3.562 -5.230 3.994 1.00 0.14 C ATOM 761 C CYS B 120 4.903 -4.909 4.604 1.00 54.22 C ATOM 762 O CYS B 120 5.309 -3.768 4.647 1.00 44.32 O ATOM 763 CB CYS B 120 3.509 -4.883 2.474 1.00 71.43 C ATOM 764 SG CYS B 120 3.348 -3.117 2.044 1.00 24.44 S ATOM 0 H CYS B 120 2.831 -3.678 5.136 1.00 12.34 H new ATOM 0 HA CYS B 120 3.400 -6.306 4.059 1.00 0.14 H new ATOM 0 HB2 CYS B 120 4.415 -5.266 2.005 1.00 71.43 H new ATOM 0 HB3 CYS B 120 2.670 -5.419 2.031 1.00 71.43 H new ATOM 769 N GLU B 121 5.582 -5.896 5.108 1.00 21.12 N ATOM 770 CA GLU B 121 6.867 -5.647 5.679 1.00 1.32 C ATOM 771 C GLU B 121 7.879 -5.962 4.654 1.00 72.54 C ATOM 772 O GLU B 121 7.937 -7.076 4.126 1.00 31.43 O ATOM 773 CB GLU B 121 7.063 -6.414 6.993 1.00 53.04 C ATOM 774 CG GLU B 121 8.423 -6.205 7.704 1.00 35.20 C ATOM 775 CD GLU B 121 9.581 -7.010 7.121 1.00 42.44 C ATOM 776 OE1 GLU B 121 9.734 -8.186 7.503 1.00 25.21 O ATOM 777 OE2 GLU B 121 10.350 -6.486 6.296 1.00 1.21 O ATOM 0 H GLU B 121 5.272 -6.867 5.135 1.00 21.12 H new ATOM 0 HA GLU B 121 6.968 -4.599 5.960 1.00 1.32 H new ATOM 0 HB2 GLU B 121 6.268 -6.126 7.681 1.00 53.04 H new ATOM 0 HB3 GLU B 121 6.941 -7.478 6.791 1.00 53.04 H new ATOM 0 HG2 GLU B 121 8.679 -5.146 7.664 1.00 35.20 H new ATOM 0 HG3 GLU B 121 8.311 -6.466 8.756 1.00 35.20 H new ATOM 784 N ILE B 122 8.649 -4.980 4.340 1.00 74.43 N ATOM 785 CA ILE B 122 9.566 -5.060 3.265 1.00 63.12 C ATOM 786 C ILE B 122 10.880 -4.488 3.722 1.00 71.43 C ATOM 787 O ILE B 122 10.926 -3.379 4.272 1.00 33.34 O ATOM 788 CB ILE B 122 9.054 -4.242 2.041 1.00 21.14 C ATOM 789 CG1 ILE B 122 7.577 -4.579 1.758 1.00 31.20 C ATOM 790 CG2 ILE B 122 9.914 -4.557 0.817 1.00 23.32 C ATOM 791 CD1 ILE B 122 6.956 -3.740 0.702 1.00 14.33 C ATOM 0 H ILE B 122 8.657 -4.086 4.832 1.00 74.43 H new ATOM 0 HA ILE B 122 9.677 -6.102 2.964 1.00 63.12 H new ATOM 0 HB ILE B 122 9.129 -3.178 2.264 1.00 21.14 H new ATOM 0 HG12 ILE B 122 7.504 -5.626 1.465 1.00 31.20 H new ATOM 0 HG13 ILE B 122 7.006 -4.466 2.680 1.00 31.20 H new ATOM 0 HG21 ILE B 122 9.554 -3.984 -0.038 1.00 23.32 H new ATOM 0 HG22 ILE B 122 10.951 -4.290 1.022 1.00 23.32 H new ATOM 0 HG23 ILE B 122 9.851 -5.622 0.592 1.00 23.32 H new ATOM 0 HD11 ILE B 122 5.917 -4.040 0.563 1.00 14.33 H new ATOM 0 HD12 ILE B 122 6.994 -2.692 1.000 1.00 14.33 H new ATOM 0 HD13 ILE B 122 7.500 -3.871 -0.234 1.00 14.33 H new ATOM 803 N SER B 123 11.928 -5.242 3.508 1.00 23.54 N ATOM 804 CA SER B 123 13.313 -4.882 3.861 1.00 74.33 C ATOM 805 C SER B 123 13.484 -4.472 5.348 1.00 63.12 C ATOM 806 O SER B 123 14.360 -3.675 5.687 1.00 24.33 O ATOM 807 CB SER B 123 13.856 -3.791 2.885 1.00 74.34 C ATOM 808 OG SER B 123 13.018 -2.638 2.839 1.00 13.22 O ATOM 0 H SER B 123 11.857 -6.160 3.068 1.00 23.54 H new ATOM 0 HA SER B 123 13.916 -5.782 3.744 1.00 74.33 H new ATOM 0 HB2 SER B 123 14.858 -3.496 3.195 1.00 74.34 H new ATOM 0 HB3 SER B 123 13.943 -4.214 1.884 1.00 74.34 H new ATOM 0 HG SER B 123 12.418 -2.639 3.613 1.00 13.22 H new ATOM 814 N GLY B 124 12.688 -5.062 6.230 1.00 52.21 N ATOM 815 CA GLY B 124 12.830 -4.815 7.653 1.00 13.32 C ATOM 816 C GLY B 124 11.983 -3.666 8.135 1.00 21.45 C ATOM 817 O GLY B 124 11.994 -3.329 9.325 1.00 45.11 O ATOM 0 H GLY B 124 11.941 -5.712 5.984 1.00 52.21 H new ATOM 0 HA2 GLY B 124 12.558 -5.716 8.202 1.00 13.32 H new ATOM 0 HA3 GLY B 124 13.876 -4.608 7.878 1.00 13.32 H new ATOM 821 N ARG B 125 11.253 -3.064 7.239 1.00 52.45 N ATOM 822 CA ARG B 125 10.425 -1.951 7.561 1.00 13.55 C ATOM 823 C ARG B 125 8.976 -2.333 7.329 1.00 30.34 C ATOM 824 O ARG B 125 8.661 -2.999 6.339 1.00 22.40 O ATOM 825 CB ARG B 125 10.811 -0.777 6.683 1.00 13.24 C ATOM 826 CG ARG B 125 10.062 0.483 6.993 1.00 11.31 C ATOM 827 CD ARG B 125 10.521 1.622 6.116 1.00 41.00 C ATOM 828 NE ARG B 125 11.926 1.971 6.332 1.00 3.31 N ATOM 829 CZ ARG B 125 12.717 2.551 5.419 1.00 73.03 C ATOM 830 NH1 ARG B 125 12.313 2.664 4.152 1.00 64.44 N ATOM 831 NH2 ARG B 125 13.926 2.968 5.765 1.00 1.45 N ATOM 0 H ARG B 125 11.220 -3.339 6.257 1.00 52.45 H new ATOM 0 HA ARG B 125 10.555 -1.669 8.606 1.00 13.55 H new ATOM 0 HB2 ARG B 125 11.879 -0.590 6.792 1.00 13.24 H new ATOM 0 HB3 ARG B 125 10.639 -1.043 5.640 1.00 13.24 H new ATOM 0 HG2 ARG B 125 8.994 0.318 6.850 1.00 11.31 H new ATOM 0 HG3 ARG B 125 10.207 0.746 8.041 1.00 11.31 H new ATOM 0 HD2 ARG B 125 10.375 1.352 5.070 1.00 41.00 H new ATOM 0 HD3 ARG B 125 9.900 2.497 6.309 1.00 41.00 H new ATOM 0 HE ARG B 125 12.332 1.757 7.243 1.00 3.31 H new ATOM 0 HH11 ARG B 125 11.398 2.308 3.875 1.00 64.44 H new ATOM 0 HH12 ARG B 125 12.919 3.106 3.461 1.00 64.44 H new ATOM 0 HH21 ARG B 125 14.252 2.847 6.724 1.00 1.45 H new ATOM 0 HH22 ARG B 125 14.531 3.410 5.073 1.00 1.45 H new ATOM 845 N LEU B 126 8.097 -1.920 8.210 1.00 52.10 N ATOM 846 CA LEU B 126 6.720 -2.292 8.090 1.00 64.31 C ATOM 847 C LEU B 126 5.980 -1.191 7.334 1.00 43.11 C ATOM 848 O LEU B 126 5.878 -0.048 7.802 1.00 14.34 O ATOM 849 CB LEU B 126 6.069 -2.433 9.470 1.00 30.34 C ATOM 850 CG LEU B 126 4.943 -3.481 9.602 1.00 43.43 C ATOM 851 CD1 LEU B 126 4.005 -3.516 8.424 1.00 10.23 C ATOM 852 CD2 LEU B 126 5.492 -4.845 9.948 1.00 4.23 C ATOM 0 H LEU B 126 8.315 -1.329 9.012 1.00 52.10 H new ATOM 0 HA LEU B 126 6.664 -3.246 7.565 1.00 64.31 H new ATOM 0 HB2 LEU B 126 6.849 -2.679 10.191 1.00 30.34 H new ATOM 0 HB3 LEU B 126 5.665 -1.462 9.757 1.00 30.34 H new ATOM 0 HG LEU B 126 4.326 -3.156 10.440 1.00 43.43 H new ATOM 0 HD11 LEU B 126 3.241 -4.276 8.589 1.00 10.23 H new ATOM 0 HD12 LEU B 126 3.529 -2.542 8.309 1.00 10.23 H new ATOM 0 HD13 LEU B 126 4.565 -3.755 7.520 1.00 10.23 H new ATOM 0 HD21 LEU B 126 4.671 -5.557 10.033 1.00 4.23 H new ATOM 0 HD22 LEU B 126 6.176 -5.171 9.164 1.00 4.23 H new ATOM 0 HD23 LEU B 126 6.026 -4.792 10.897 1.00 4.23 H new ATOM 864 N TYR B 127 5.499 -1.523 6.198 1.00 13.22 N ATOM 865 CA TYR B 127 4.731 -0.635 5.398 1.00 60.41 C ATOM 866 C TYR B 127 3.248 -0.869 5.645 1.00 2.53 C ATOM 867 O TYR B 127 2.717 -1.929 5.351 1.00 64.04 O ATOM 868 CB TYR B 127 5.114 -0.809 3.920 1.00 23.54 C ATOM 869 CG TYR B 127 6.509 -0.318 3.616 1.00 1.11 C ATOM 870 CD1 TYR B 127 6.744 1.025 3.371 1.00 35.42 C ATOM 871 CD2 TYR B 127 7.595 -1.188 3.590 1.00 25.11 C ATOM 872 CE1 TYR B 127 8.015 1.492 3.116 1.00 1.11 C ATOM 873 CE2 TYR B 127 8.874 -0.725 3.327 1.00 63.12 C ATOM 874 CZ TYR B 127 9.074 0.617 3.090 1.00 52.22 C ATOM 875 OH TYR B 127 10.347 1.096 2.856 1.00 25.53 O ATOM 0 H TYR B 127 5.629 -2.445 5.782 1.00 13.22 H new ATOM 0 HA TYR B 127 4.945 0.398 5.672 1.00 60.41 H new ATOM 0 HB2 TYR B 127 5.038 -1.863 3.651 1.00 23.54 H new ATOM 0 HB3 TYR B 127 4.400 -0.269 3.298 1.00 23.54 H new ATOM 0 HD1 TYR B 127 5.916 1.718 3.380 1.00 35.42 H new ATOM 0 HD2 TYR B 127 7.438 -2.240 3.778 1.00 25.11 H new ATOM 0 HE1 TYR B 127 8.179 2.544 2.937 1.00 1.11 H new ATOM 0 HE2 TYR B 127 9.708 -1.411 3.308 1.00 63.12 H new ATOM 0 HH TYR B 127 10.984 0.352 2.870 1.00 25.53 H new ATOM 885 N ARG B 128 2.614 0.098 6.252 1.00 20.23 N ATOM 886 CA ARG B 128 1.188 0.050 6.509 1.00 42.31 C ATOM 887 C ARG B 128 0.464 0.767 5.444 1.00 3.12 C ATOM 888 O ARG B 128 0.987 1.702 4.839 1.00 53.12 O ATOM 889 CB ARG B 128 0.826 0.690 7.838 1.00 55.51 C ATOM 890 CG ARG B 128 1.110 -0.136 9.047 1.00 33.22 C ATOM 891 CD ARG B 128 0.948 0.680 10.301 1.00 12.43 C ATOM 892 NE ARG B 128 1.285 -0.082 11.502 1.00 64.20 N ATOM 893 CZ ARG B 128 2.393 0.099 12.227 1.00 71.51 C ATOM 894 NH1 ARG B 128 3.358 0.890 11.778 1.00 51.13 N ATOM 895 NH2 ARG B 128 2.550 -0.549 13.372 1.00 64.03 N ATOM 0 H ARG B 128 3.068 0.948 6.586 1.00 20.23 H new ATOM 0 HA ARG B 128 0.904 -1.002 6.537 1.00 42.31 H new ATOM 0 HB2 ARG B 128 1.368 1.632 7.927 1.00 55.51 H new ATOM 0 HB3 ARG B 128 -0.236 0.933 7.827 1.00 55.51 H new ATOM 0 HG2 ARG B 128 0.436 -0.992 9.075 1.00 33.22 H new ATOM 0 HG3 ARG B 128 2.124 -0.531 8.993 1.00 33.22 H new ATOM 0 HD2 ARG B 128 1.584 1.563 10.243 1.00 12.43 H new ATOM 0 HD3 ARG B 128 -0.081 1.032 10.373 1.00 12.43 H new ATOM 0 HE ARG B 128 0.630 -0.801 11.808 1.00 64.20 H new ATOM 0 HH11 ARG B 128 3.255 1.361 10.879 1.00 51.13 H new ATOM 0 HH12 ARG B 128 4.203 1.028 12.332 1.00 51.13 H new ATOM 0 HH21 ARG B 128 1.825 -1.187 13.701 1.00 64.03 H new ATOM 0 HH22 ARG B 128 3.396 -0.410 13.925 1.00 64.03 H new ATOM 909 N LEU B 129 -0.717 0.367 5.214 1.00 64.13 N ATOM 910 CA LEU B 129 -1.513 0.993 4.247 1.00 62.41 C ATOM 911 C LEU B 129 -2.667 1.678 4.946 1.00 12.24 C ATOM 912 O LEU B 129 -3.386 1.054 5.732 1.00 53.41 O ATOM 913 CB LEU B 129 -2.020 -0.053 3.244 1.00 62.44 C ATOM 914 CG LEU B 129 -0.934 -0.959 2.628 1.00 34.20 C ATOM 915 CD1 LEU B 129 -1.516 -1.929 1.639 1.00 73.04 C ATOM 916 CD2 LEU B 129 0.154 -0.157 1.976 1.00 73.40 C ATOM 0 H LEU B 129 -1.164 -0.413 5.696 1.00 64.13 H new ATOM 0 HA LEU B 129 -0.936 1.737 3.697 1.00 62.41 H new ATOM 0 HB2 LEU B 129 -2.755 -0.684 3.743 1.00 62.44 H new ATOM 0 HB3 LEU B 129 -2.539 0.464 2.437 1.00 62.44 H new ATOM 0 HG LEU B 129 -0.499 -1.525 3.452 1.00 34.20 H new ATOM 0 HD11 LEU B 129 -0.720 -2.550 1.227 1.00 73.04 H new ATOM 0 HD12 LEU B 129 -2.249 -2.563 2.139 1.00 73.04 H new ATOM 0 HD13 LEU B 129 -2.002 -1.379 0.833 1.00 73.04 H new ATOM 0 HD21 LEU B 129 0.900 -0.831 1.554 1.00 73.40 H new ATOM 0 HD22 LEU B 129 -0.272 0.456 1.182 1.00 73.40 H new ATOM 0 HD23 LEU B 129 0.626 0.487 2.718 1.00 73.40 H new ATOM 928 N CYS B 130 -2.786 2.958 4.743 1.00 34.20 N ATOM 929 CA CYS B 130 -3.938 3.690 5.202 1.00 41.24 C ATOM 930 C CYS B 130 -4.448 4.453 4.039 1.00 42.31 C ATOM 931 O CYS B 130 -3.677 5.139 3.349 1.00 12.32 O ATOM 932 CB CYS B 130 -3.659 4.596 6.428 1.00 52.53 C ATOM 933 SG CYS B 130 -2.420 5.880 6.251 1.00 24.43 S ATOM 0 H CYS B 130 -2.092 3.525 4.257 1.00 34.20 H new ATOM 0 HA CYS B 130 -4.689 2.992 5.571 1.00 41.24 H new ATOM 0 HB2 CYS B 130 -4.597 5.072 6.713 1.00 52.53 H new ATOM 0 HB3 CYS B 130 -3.361 3.955 7.258 1.00 52.53 H new ATOM 938 N CYS B 131 -5.693 4.338 3.777 1.00 23.53 N ATOM 939 CA CYS B 131 -6.205 4.888 2.570 1.00 40.12 C ATOM 940 C CYS B 131 -7.125 6.052 2.876 1.00 13.32 C ATOM 941 O CYS B 131 -7.518 6.244 4.031 1.00 14.05 O ATOM 942 CB CYS B 131 -6.897 3.790 1.766 1.00 20.55 C ATOM 943 SG CYS B 131 -7.180 4.207 0.030 1.00 22.44 S ATOM 0 H CYS B 131 -6.378 3.873 4.373 1.00 23.53 H new ATOM 0 HA CYS B 131 -5.391 5.280 1.961 1.00 40.12 H new ATOM 0 HB2 CYS B 131 -6.294 2.884 1.816 1.00 20.55 H new ATOM 0 HB3 CYS B 131 -7.855 3.562 2.234 1.00 20.55 H new ATOM 948 N ARG B 132 -7.414 6.852 1.884 1.00 43.11 N ATOM 949 CA ARG B 132 -8.250 8.005 2.050 1.00 73.35 C ATOM 950 C ARG B 132 -9.310 8.027 0.966 1.00 42.25 C ATOM 951 O ARG B 132 -10.505 7.951 1.302 1.00 36.32 O ATOM 952 CB ARG B 132 -7.412 9.301 2.104 1.00 63.33 C ATOM 953 CG ARG B 132 -6.585 9.586 0.864 1.00 45.22 C ATOM 954 CD ARG B 132 -5.646 10.755 1.074 1.00 54.21 C ATOM 955 NE ARG B 132 -6.341 11.985 1.456 1.00 65.10 N ATOM 956 CZ ARG B 132 -5.732 13.132 1.759 1.00 15.04 C ATOM 957 NH1 ARG B 132 -4.405 13.226 1.669 1.00 73.32 N ATOM 958 NH2 ARG B 132 -6.447 14.189 2.128 1.00 13.30 N ATOM 959 OXT ARG B 132 -8.956 8.001 -0.229 1.00 36.32 O ATOM 0 H ARG B 132 -7.072 6.718 0.932 1.00 43.11 H new ATOM 0 HA ARG B 132 -8.764 7.945 3.009 1.00 73.35 H new ATOM 0 HB2 ARG B 132 -8.084 10.142 2.275 1.00 63.33 H new ATOM 0 HB3 ARG B 132 -6.743 9.247 2.963 1.00 63.33 H new ATOM 0 HG2 ARG B 132 -6.009 8.699 0.599 1.00 45.22 H new ATOM 0 HG3 ARG B 132 -7.248 9.798 0.025 1.00 45.22 H new ATOM 0 HD2 ARG B 132 -4.922 10.498 1.847 1.00 54.21 H new ATOM 0 HD3 ARG B 132 -5.084 10.932 0.157 1.00 54.21 H new ATOM 0 HE ARG B 132 -7.360 11.963 1.493 1.00 65.10 H new ATOM 0 HH11 ARG B 132 -3.856 12.421 1.368 1.00 73.32 H new ATOM 0 HH12 ARG B 132 -3.939 14.103 1.901 1.00 73.32 H new ATOM 0 HH21 ARG B 132 -7.464 14.124 2.180 1.00 13.30 H new ATOM 0 HH22 ARG B 132 -5.979 15.065 2.359 1.00 13.30 H new TER 973 ARG B 132