USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 451 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 141:sc= 0.0195 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 60:sc= -1.03 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 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 169:sc= 1.36 USER MOD Single : A 23 SER OG : rot 10:sc= 1.04 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.213 USER MOD Single : B 102 THR OG1 : rot 180:sc= 0 USER MOD Single : B 104 TYR OH : rot 30:sc= -0.526 USER MOD Single : B 107 THR OG1 : rot 180:sc= 0.00771 USER MOD Single : B 115 SER OG : rot 180:sc= 0 USER MOD Single : B 117 SER OG : rot 164:sc= 1.41 USER MOD Single : B 123 SER OG : rot 9:sc= 0.945 USER MOD Single : B 127 TYR OH : rot 180:sc= -0.564 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.707 -1.105 4.901 1.00 0.00 N ATOM 2 CA ALA A 1 -10.856 -1.010 3.723 1.00 71.14 C ATOM 3 C ALA A 1 -9.864 -2.150 3.725 1.00 2.15 C ATOM 4 O ALA A 1 -9.253 -2.437 4.742 1.00 72.04 O ATOM 5 CB ALA A 1 -10.116 0.322 3.710 1.00 32.13 C ATOM 0 H1 ALA A 1 -11.884 -0.153 5.279 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.612 -1.548 4.641 1.00 0.00 H new ATOM 0 H3 ALA A 1 -11.234 -1.683 5.625 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.478 -1.071 2.830 1.00 71.14 H new ATOM 0 HB1 ALA A 1 -9.484 0.378 2.824 1.00 32.13 H new ATOM 0 HB2 ALA A 1 -10.837 1.139 3.694 1.00 32.13 H new ATOM 0 HB3 ALA A 1 -9.496 0.403 4.603 1.00 32.13 H new ATOM 13 N THR A 2 -9.723 -2.821 2.613 1.00 14.54 N ATOM 14 CA THR A 2 -8.745 -3.864 2.507 1.00 75.34 C ATOM 15 C THR A 2 -7.822 -3.534 1.356 1.00 24.42 C ATOM 16 O THR A 2 -8.233 -3.554 0.197 1.00 31.51 O ATOM 17 CB THR A 2 -9.425 -5.223 2.249 1.00 25.40 C ATOM 18 OG1 THR A 2 -10.408 -5.451 3.265 1.00 73.11 O ATOM 19 CG2 THR A 2 -8.407 -6.359 2.271 1.00 0.50 C ATOM 0 H THR A 2 -10.274 -2.662 1.769 1.00 14.54 H new ATOM 0 HA THR A 2 -8.185 -3.934 3.440 1.00 75.34 H new ATOM 0 HB THR A 2 -9.891 -5.198 1.264 1.00 25.40 H new ATOM 0 HG1 THR A 2 -10.847 -6.313 3.108 1.00 73.11 H new ATOM 0 HG21 THR A 2 -8.914 -7.306 2.086 1.00 0.50 H new ATOM 0 HG22 THR A 2 -7.658 -6.192 1.497 1.00 0.50 H new ATOM 0 HG23 THR A 2 -7.920 -6.392 3.246 1.00 0.50 H new ATOM 27 N CYS A 3 -6.602 -3.239 1.666 1.00 10.23 N ATOM 28 CA CYS A 3 -5.638 -2.879 0.667 1.00 41.51 C ATOM 29 C CYS A 3 -4.480 -3.864 0.792 1.00 75.22 C ATOM 30 O CYS A 3 -4.379 -4.573 1.802 1.00 12.55 O ATOM 31 CB CYS A 3 -5.107 -1.440 0.902 1.00 62.42 C ATOM 32 SG CYS A 3 -6.339 -0.045 1.079 1.00 61.13 S ATOM 0 H CYS A 3 -6.241 -3.240 2.620 1.00 10.23 H new ATOM 0 HA CYS A 3 -6.095 -2.912 -0.322 1.00 41.51 H new ATOM 0 HB2 CYS A 3 -4.495 -1.457 1.804 1.00 62.42 H new ATOM 0 HB3 CYS A 3 -4.445 -1.193 0.072 1.00 62.42 H new ATOM 37 N TYR A 4 -3.622 -3.921 -0.197 1.00 10.22 N ATOM 38 CA TYR A 4 -2.464 -4.789 -0.160 1.00 23.32 C ATOM 39 C TYR A 4 -1.405 -4.310 -1.110 1.00 72.51 C ATOM 40 O TYR A 4 -1.712 -3.659 -2.120 1.00 40.22 O ATOM 41 CB TYR A 4 -2.813 -6.283 -0.364 1.00 1.04 C ATOM 42 CG TYR A 4 -3.644 -6.607 -1.586 1.00 54.45 C ATOM 43 CD1 TYR A 4 -3.062 -6.768 -2.831 1.00 14.22 C ATOM 44 CD2 TYR A 4 -5.021 -6.770 -1.478 1.00 70.24 C ATOM 45 CE1 TYR A 4 -3.822 -7.083 -3.934 1.00 44.33 C ATOM 46 CE2 TYR A 4 -5.790 -7.080 -2.574 1.00 72.24 C ATOM 47 CZ TYR A 4 -5.194 -7.237 -3.799 1.00 4.21 C ATOM 48 OH TYR A 4 -5.970 -7.560 -4.898 1.00 65.50 O ATOM 0 H TYR A 4 -3.704 -3.369 -1.051 1.00 10.22 H new ATOM 0 HA TYR A 4 -2.056 -4.729 0.849 1.00 23.32 H new ATOM 0 HB2 TYR A 4 -1.883 -6.849 -0.421 1.00 1.04 H new ATOM 0 HB3 TYR A 4 -3.347 -6.635 0.518 1.00 1.04 H new ATOM 0 HD1 TYR A 4 -1.995 -6.644 -2.939 1.00 14.22 H new ATOM 0 HD2 TYR A 4 -5.495 -6.651 -0.515 1.00 70.24 H new ATOM 0 HE1 TYR A 4 -3.353 -7.210 -4.899 1.00 44.33 H new ATOM 0 HE2 TYR A 4 -6.858 -7.199 -2.471 1.00 72.24 H new ATOM 0 HH TYR A 4 -5.673 -8.417 -5.268 1.00 65.50 H new ATOM 58 N CYS A 5 -0.178 -4.604 -0.778 1.00 64.54 N ATOM 59 CA CYS A 5 0.953 -4.153 -1.539 1.00 62.01 C ATOM 60 C CYS A 5 1.280 -5.174 -2.632 1.00 41.03 C ATOM 61 O CYS A 5 1.798 -6.265 -2.343 1.00 10.44 O ATOM 62 CB CYS A 5 2.148 -3.971 -0.592 1.00 13.22 C ATOM 63 SG CYS A 5 1.734 -3.028 0.913 1.00 43.22 S ATOM 0 H CYS A 5 0.066 -5.168 0.036 1.00 64.54 H new ATOM 0 HA CYS A 5 0.727 -3.200 -2.017 1.00 62.01 H new ATOM 0 HB2 CYS A 5 2.529 -4.951 -0.306 1.00 13.22 H new ATOM 0 HB3 CYS A 5 2.951 -3.460 -1.124 1.00 13.22 H new ATOM 68 N ARG A 6 0.936 -4.838 -3.864 1.00 15.04 N ATOM 69 CA ARG A 6 1.181 -5.703 -5.015 1.00 61.25 C ATOM 70 C ARG A 6 2.417 -5.254 -5.764 1.00 64.23 C ATOM 71 O ARG A 6 2.779 -4.093 -5.728 1.00 32.30 O ATOM 72 CB ARG A 6 -0.021 -5.742 -5.976 1.00 31.41 C ATOM 73 CG ARG A 6 -0.604 -4.379 -6.283 1.00 12.01 C ATOM 74 CD ARG A 6 -1.451 -4.379 -7.526 1.00 44.14 C ATOM 75 NE ARG A 6 -2.180 -3.106 -7.709 1.00 74.12 N ATOM 76 CZ ARG A 6 -2.478 -2.546 -8.891 1.00 2.03 C ATOM 77 NH1 ARG A 6 -1.868 -2.949 -9.986 1.00 51.21 N ATOM 78 NH2 ARG A 6 -3.337 -1.534 -8.959 1.00 11.02 N ATOM 0 H ARG A 6 0.478 -3.957 -4.099 1.00 15.04 H new ATOM 0 HA ARG A 6 1.335 -6.711 -4.629 1.00 61.25 H new ATOM 0 HB2 ARG A 6 0.287 -6.213 -6.909 1.00 31.41 H new ATOM 0 HB3 ARG A 6 -0.799 -6.371 -5.544 1.00 31.41 H new ATOM 0 HG2 ARG A 6 -1.206 -4.047 -5.437 1.00 12.01 H new ATOM 0 HG3 ARG A 6 0.206 -3.659 -6.400 1.00 12.01 H new ATOM 0 HD2 ARG A 6 -0.818 -4.560 -8.394 1.00 44.14 H new ATOM 0 HD3 ARG A 6 -2.166 -5.200 -7.476 1.00 44.14 H new ATOM 0 HE ARG A 6 -2.481 -2.613 -6.868 1.00 74.12 H new ATOM 0 HH11 ARG A 6 -1.167 -3.689 -9.937 1.00 51.21 H new ATOM 0 HH12 ARG A 6 -2.096 -2.522 -10.884 1.00 51.21 H new ATOM 0 HH21 ARG A 6 -3.774 -1.178 -8.109 1.00 11.02 H new ATOM 0 HH22 ARG A 6 -3.559 -1.113 -9.861 1.00 11.02 H new ATOM 92 N THR A 7 3.040 -6.164 -6.448 1.00 71.31 N ATOM 93 CA THR A 7 4.254 -5.875 -7.165 1.00 23.04 C ATOM 94 C THR A 7 3.966 -5.600 -8.649 1.00 64.21 C ATOM 95 O THR A 7 4.845 -5.174 -9.407 1.00 52.13 O ATOM 96 CB THR A 7 5.236 -7.053 -7.011 1.00 11.50 C ATOM 97 OG1 THR A 7 4.608 -8.261 -7.468 1.00 2.43 O ATOM 98 CG2 THR A 7 5.607 -7.228 -5.552 1.00 22.22 C ATOM 0 H THR A 7 2.724 -7.131 -6.528 1.00 71.31 H new ATOM 0 HA THR A 7 4.704 -4.976 -6.744 1.00 23.04 H new ATOM 0 HB THR A 7 6.131 -6.846 -7.598 1.00 11.50 H new ATOM 0 HG1 THR A 7 5.232 -9.011 -7.372 1.00 2.43 H new ATOM 0 HG21 THR A 7 6.301 -8.062 -5.451 1.00 22.22 H new ATOM 0 HG22 THR A 7 6.079 -6.317 -5.185 1.00 22.22 H new ATOM 0 HG23 THR A 7 4.708 -7.431 -4.970 1.00 22.22 H new ATOM 106 N GLY A 8 2.732 -5.814 -9.036 1.00 23.35 N ATOM 107 CA GLY A 8 2.322 -5.639 -10.387 1.00 10.30 C ATOM 108 C GLY A 8 0.860 -5.360 -10.436 1.00 5.55 C ATOM 109 O GLY A 8 0.425 -4.312 -9.996 1.00 35.34 O ATOM 0 H GLY A 8 1.987 -6.117 -8.409 1.00 23.35 H new ATOM 0 HA2 GLY A 8 2.874 -4.816 -10.841 1.00 10.30 H new ATOM 0 HA3 GLY A 8 2.551 -6.534 -10.965 1.00 10.30 H new ATOM 113 N ARG A 9 0.103 -6.286 -10.915 1.00 31.43 N ATOM 114 CA ARG A 9 -1.328 -6.141 -10.993 1.00 10.02 C ATOM 115 C ARG A 9 -2.023 -7.024 -9.946 1.00 33.02 C ATOM 116 O ARG A 9 -1.370 -7.817 -9.282 1.00 25.53 O ATOM 117 CB ARG A 9 -1.824 -6.402 -12.421 1.00 1.23 C ATOM 118 CG ARG A 9 -1.316 -7.689 -13.040 1.00 22.55 C ATOM 119 CD ARG A 9 -1.827 -7.852 -14.462 1.00 11.11 C ATOM 120 NE ARG A 9 -1.411 -6.730 -15.329 1.00 14.30 N ATOM 121 CZ ARG A 9 -1.942 -6.442 -16.525 1.00 14.54 C ATOM 122 NH1 ARG A 9 -2.882 -7.225 -17.053 1.00 34.23 N ATOM 123 NH2 ARG A 9 -1.522 -5.377 -17.189 1.00 25.03 N ATOM 0 H ARG A 9 0.453 -7.176 -11.269 1.00 31.43 H new ATOM 0 HA ARG A 9 -1.593 -5.111 -10.755 1.00 10.02 H new ATOM 0 HB2 ARG A 9 -2.914 -6.423 -12.415 1.00 1.23 H new ATOM 0 HB3 ARG A 9 -1.524 -5.567 -13.054 1.00 1.23 H new ATOM 0 HG2 ARG A 9 -0.226 -7.691 -13.040 1.00 22.55 H new ATOM 0 HG3 ARG A 9 -1.636 -8.538 -12.436 1.00 22.55 H new ATOM 0 HD2 ARG A 9 -1.454 -8.789 -14.877 1.00 11.11 H new ATOM 0 HD3 ARG A 9 -2.915 -7.919 -14.451 1.00 11.11 H new ATOM 0 HE ARG A 9 -0.661 -6.128 -14.990 1.00 14.30 H new ATOM 0 HH11 ARG A 9 -3.202 -8.050 -16.546 1.00 34.23 H new ATOM 0 HH12 ARG A 9 -3.281 -6.999 -17.964 1.00 34.23 H new ATOM 0 HH21 ARG A 9 -0.798 -4.780 -16.790 1.00 25.03 H new ATOM 0 HH22 ARG A 9 -1.923 -5.153 -18.100 1.00 25.03 H new ATOM 137 N CYS A 10 -3.322 -6.861 -9.771 1.00 74.31 N ATOM 138 CA CYS A 10 -4.062 -7.624 -8.759 1.00 54.22 C ATOM 139 C CYS A 10 -5.469 -7.903 -9.240 1.00 54.44 C ATOM 140 O CYS A 10 -5.935 -7.267 -10.209 1.00 24.31 O ATOM 141 CB CYS A 10 -4.118 -6.865 -7.427 1.00 24.04 C ATOM 142 SG CYS A 10 -4.878 -5.238 -7.538 1.00 24.51 S ATOM 0 H CYS A 10 -3.893 -6.211 -10.311 1.00 74.31 H new ATOM 0 HA CYS A 10 -3.537 -8.566 -8.601 1.00 54.22 H new ATOM 0 HB2 CYS A 10 -4.671 -7.464 -6.703 1.00 24.04 H new ATOM 0 HB3 CYS A 10 -3.104 -6.755 -7.041 1.00 24.04 H new ATOM 147 N ALA A 11 -6.157 -8.817 -8.557 1.00 22.10 N ATOM 148 CA ALA A 11 -7.506 -9.203 -8.914 1.00 21.24 C ATOM 149 C ALA A 11 -8.508 -8.120 -8.561 1.00 54.00 C ATOM 150 O ALA A 11 -9.013 -8.047 -7.433 1.00 62.21 O ATOM 151 CB ALA A 11 -7.887 -10.533 -8.284 1.00 51.05 C ATOM 0 H ALA A 11 -5.788 -9.306 -7.742 1.00 22.10 H new ATOM 0 HA ALA A 11 -7.531 -9.331 -9.996 1.00 21.24 H new ATOM 0 HB1 ALA A 11 -8.905 -10.794 -8.572 1.00 51.05 H new ATOM 0 HB2 ALA A 11 -7.203 -11.308 -8.629 1.00 51.05 H new ATOM 0 HB3 ALA A 11 -7.826 -10.452 -7.199 1.00 51.05 H new ATOM 157 N THR A 12 -8.709 -7.259 -9.522 1.00 22.44 N ATOM 158 CA THR A 12 -9.627 -6.143 -9.500 1.00 54.01 C ATOM 159 C THR A 12 -9.273 -5.273 -10.709 1.00 3.43 C ATOM 160 O THR A 12 -10.155 -4.784 -11.419 1.00 73.31 O ATOM 161 CB THR A 12 -9.593 -5.291 -8.153 1.00 74.45 C ATOM 162 OG1 THR A 12 -10.583 -4.250 -8.189 1.00 20.41 O ATOM 163 CG2 THR A 12 -8.227 -4.663 -7.888 1.00 55.25 C ATOM 0 H THR A 12 -8.202 -7.320 -10.405 1.00 22.44 H new ATOM 0 HA THR A 12 -10.648 -6.523 -9.546 1.00 54.01 H new ATOM 0 HB THR A 12 -9.807 -5.989 -7.344 1.00 74.45 H new ATOM 0 HG1 THR A 12 -10.550 -3.738 -7.354 1.00 20.41 H new ATOM 0 HG21 THR A 12 -8.262 -4.095 -6.958 1.00 55.25 H new ATOM 0 HG22 THR A 12 -7.475 -5.448 -7.805 1.00 55.25 H new ATOM 0 HG23 THR A 12 -7.967 -3.997 -8.711 1.00 55.25 H new ATOM 171 N ARG A 13 -7.943 -5.154 -10.964 1.00 25.21 N ATOM 172 CA ARG A 13 -7.381 -4.418 -12.102 1.00 3.53 C ATOM 173 C ARG A 13 -7.714 -2.930 -12.188 1.00 14.21 C ATOM 174 O ARG A 13 -8.841 -2.489 -11.946 1.00 21.10 O ATOM 175 CB ARG A 13 -7.609 -5.141 -13.422 1.00 14.33 C ATOM 176 CG ARG A 13 -6.607 -6.252 -13.698 1.00 20.51 C ATOM 177 CD ARG A 13 -5.242 -5.661 -14.040 1.00 3.12 C ATOM 178 NE ARG A 13 -5.333 -4.827 -15.256 1.00 63.22 N ATOM 179 CZ ARG A 13 -4.429 -3.934 -15.683 1.00 14.21 C ATOM 180 NH1 ARG A 13 -3.336 -3.665 -14.962 1.00 12.03 N ATOM 181 NH2 ARG A 13 -4.628 -3.312 -16.834 1.00 11.22 N ATOM 0 H ARG A 13 -7.230 -5.577 -10.369 1.00 25.21 H new ATOM 0 HA ARG A 13 -6.312 -4.415 -11.891 1.00 3.53 H new ATOM 0 HB2 ARG A 13 -8.614 -5.563 -13.425 1.00 14.33 H new ATOM 0 HB3 ARG A 13 -7.565 -4.416 -14.234 1.00 14.33 H new ATOM 0 HG2 ARG A 13 -6.522 -6.900 -12.825 1.00 20.51 H new ATOM 0 HG3 ARG A 13 -6.959 -6.872 -14.522 1.00 20.51 H new ATOM 0 HD2 ARG A 13 -4.879 -5.061 -13.206 1.00 3.12 H new ATOM 0 HD3 ARG A 13 -4.520 -6.463 -14.194 1.00 3.12 H new ATOM 0 HE ARG A 13 -6.169 -4.942 -15.829 1.00 63.22 H new ATOM 0 HH11 ARG A 13 -3.181 -4.142 -14.074 1.00 12.03 H new ATOM 0 HH12 ARG A 13 -2.657 -2.983 -15.300 1.00 12.03 H new ATOM 0 HH21 ARG A 13 -5.462 -3.514 -17.385 1.00 11.22 H new ATOM 0 HH22 ARG A 13 -3.947 -2.630 -17.170 1.00 11.22 H new ATOM 195 N GLU A 14 -6.671 -2.162 -12.498 1.00 20.40 N ATOM 196 CA GLU A 14 -6.724 -0.716 -12.723 1.00 3.12 C ATOM 197 C GLU A 14 -6.991 0.125 -11.491 1.00 63.21 C ATOM 198 O GLU A 14 -6.769 1.331 -11.515 1.00 1.40 O ATOM 199 CB GLU A 14 -7.597 -0.342 -13.903 1.00 61.14 C ATOM 200 CG GLU A 14 -7.031 -0.856 -15.204 1.00 3.30 C ATOM 201 CD GLU A 14 -7.880 -0.531 -16.378 1.00 62.55 C ATOM 202 OE1 GLU A 14 -7.820 0.610 -16.871 1.00 64.53 O ATOM 203 OE2 GLU A 14 -8.608 -1.415 -16.840 1.00 52.32 O ATOM 0 H GLU A 14 -5.730 -2.542 -12.604 1.00 20.40 H new ATOM 0 HA GLU A 14 -5.701 -0.451 -12.991 1.00 3.12 H new ATOM 0 HB2 GLU A 14 -8.598 -0.747 -13.757 1.00 61.14 H new ATOM 0 HB3 GLU A 14 -7.696 0.742 -13.953 1.00 61.14 H new ATOM 0 HG2 GLU A 14 -6.038 -0.433 -15.353 1.00 3.30 H new ATOM 0 HG3 GLU A 14 -6.910 -1.937 -15.139 1.00 3.30 H new ATOM 210 N SER A 15 -7.444 -0.487 -10.422 1.00 14.20 N ATOM 211 CA SER A 15 -7.603 0.223 -9.190 1.00 11.40 C ATOM 212 C SER A 15 -6.234 0.400 -8.532 1.00 12.33 C ATOM 213 O SER A 15 -5.826 -0.367 -7.672 1.00 33.35 O ATOM 214 CB SER A 15 -8.615 -0.469 -8.243 1.00 23.55 C ATOM 215 OG SER A 15 -8.783 0.259 -7.026 1.00 34.13 O ATOM 0 H SER A 15 -7.706 -1.472 -10.388 1.00 14.20 H new ATOM 0 HA SER A 15 -8.023 1.206 -9.405 1.00 11.40 H new ATOM 0 HB2 SER A 15 -9.577 -0.564 -8.746 1.00 23.55 H new ATOM 0 HB3 SER A 15 -8.271 -1.479 -8.018 1.00 23.55 H new ATOM 0 HG SER A 15 -9.429 -0.205 -6.454 1.00 34.13 H new ATOM 221 N LEU A 16 -5.479 1.316 -9.052 1.00 55.12 N ATOM 222 CA LEU A 16 -4.216 1.653 -8.494 1.00 1.03 C ATOM 223 C LEU A 16 -4.441 2.916 -7.720 1.00 62.41 C ATOM 224 O LEU A 16 -4.822 3.944 -8.281 1.00 25.13 O ATOM 225 CB LEU A 16 -3.141 1.773 -9.613 1.00 74.23 C ATOM 226 CG LEU A 16 -1.647 1.961 -9.233 1.00 2.20 C ATOM 227 CD1 LEU A 16 -0.810 1.934 -10.495 1.00 21.55 C ATOM 228 CD2 LEU A 16 -1.415 3.276 -8.520 1.00 14.01 C ATOM 0 H LEU A 16 -5.728 1.853 -9.883 1.00 55.12 H new ATOM 0 HA LEU A 16 -3.825 0.886 -7.826 1.00 1.03 H new ATOM 0 HB2 LEU A 16 -3.210 0.875 -10.227 1.00 74.23 H new ATOM 0 HB3 LEU A 16 -3.424 2.614 -10.246 1.00 74.23 H new ATOM 0 HG LEU A 16 -1.363 1.152 -8.560 1.00 2.20 H new ATOM 0 HD11 LEU A 16 0.241 2.065 -10.237 1.00 21.55 H new ATOM 0 HD12 LEU A 16 -0.943 0.977 -10.999 1.00 21.55 H new ATOM 0 HD13 LEU A 16 -1.125 2.740 -11.158 1.00 21.55 H new ATOM 0 HD21 LEU A 16 -0.359 3.373 -8.270 1.00 14.01 H new ATOM 0 HD22 LEU A 16 -1.711 4.099 -9.170 1.00 14.01 H new ATOM 0 HD23 LEU A 16 -2.008 3.304 -7.606 1.00 14.01 H new ATOM 240 N SER A 17 -4.242 2.832 -6.464 1.00 54.32 N ATOM 241 CA SER A 17 -4.551 3.912 -5.588 1.00 15.03 C ATOM 242 C SER A 17 -3.309 4.600 -5.041 1.00 34.11 C ATOM 243 O SER A 17 -3.386 5.718 -4.513 1.00 11.20 O ATOM 244 CB SER A 17 -5.413 3.368 -4.483 1.00 64.24 C ATOM 245 OG SER A 17 -4.810 2.222 -3.901 1.00 32.30 O ATOM 0 H SER A 17 -3.857 2.009 -6.001 1.00 54.32 H new ATOM 0 HA SER A 17 -5.083 4.685 -6.143 1.00 15.03 H new ATOM 0 HB2 SER A 17 -5.564 4.133 -3.721 1.00 64.24 H new ATOM 0 HB3 SER A 17 -6.397 3.109 -4.875 1.00 64.24 H new ATOM 0 HG SER A 17 -5.280 1.990 -3.073 1.00 32.30 H new ATOM 251 N GLY A 18 -2.185 3.948 -5.167 1.00 4.32 N ATOM 252 CA GLY A 18 -0.953 4.490 -4.674 1.00 62.02 C ATOM 253 C GLY A 18 0.193 3.605 -5.045 1.00 22.21 C ATOM 254 O GLY A 18 -0.025 2.461 -5.461 1.00 10.40 O ATOM 0 H GLY A 18 -2.100 3.034 -5.611 1.00 4.32 H new ATOM 0 HA2 GLY A 18 -0.798 5.488 -5.085 1.00 62.02 H new ATOM 0 HA3 GLY A 18 -1.003 4.595 -3.590 1.00 62.02 H new ATOM 258 N VAL A 19 1.391 4.119 -4.942 1.00 11.53 N ATOM 259 CA VAL A 19 2.596 3.362 -5.234 1.00 23.24 C ATOM 260 C VAL A 19 3.699 3.659 -4.252 1.00 54.45 C ATOM 261 O VAL A 19 3.769 4.753 -3.660 1.00 44.13 O ATOM 262 CB VAL A 19 3.157 3.588 -6.676 1.00 43.23 C ATOM 263 CG1 VAL A 19 2.287 2.942 -7.722 1.00 75.03 C ATOM 264 CG2 VAL A 19 3.319 5.071 -6.979 1.00 24.41 C ATOM 0 H VAL A 19 1.567 5.081 -4.652 1.00 11.53 H new ATOM 0 HA VAL A 19 2.281 2.322 -5.151 1.00 23.24 H new ATOM 0 HB VAL A 19 4.138 3.114 -6.710 1.00 43.23 H new ATOM 0 HG11 VAL A 19 2.711 3.122 -8.710 1.00 75.03 H new ATOM 0 HG12 VAL A 19 2.235 1.869 -7.540 1.00 75.03 H new ATOM 0 HG13 VAL A 19 1.284 3.367 -7.675 1.00 75.03 H new ATOM 0 HG21 VAL A 19 3.711 5.195 -7.989 1.00 24.41 H new ATOM 0 HG22 VAL A 19 2.351 5.566 -6.902 1.00 24.41 H new ATOM 0 HG23 VAL A 19 4.012 5.515 -6.264 1.00 24.41 H new ATOM 274 N CYS A 20 4.534 2.696 -4.078 1.00 71.54 N ATOM 275 CA CYS A 20 5.717 2.801 -3.281 1.00 75.51 C ATOM 276 C CYS A 20 6.785 1.920 -3.860 1.00 34.41 C ATOM 277 O CYS A 20 6.604 0.732 -3.996 1.00 54.32 O ATOM 278 CB CYS A 20 5.455 2.489 -1.780 1.00 50.34 C ATOM 279 SG CYS A 20 4.475 1.003 -1.415 1.00 22.21 S ATOM 0 H CYS A 20 4.412 1.776 -4.501 1.00 71.54 H new ATOM 0 HA CYS A 20 6.058 3.836 -3.307 1.00 75.51 H new ATOM 0 HB2 CYS A 20 6.418 2.393 -1.279 1.00 50.34 H new ATOM 0 HB3 CYS A 20 4.950 3.347 -1.337 1.00 50.34 H new ATOM 284 N GLU A 21 7.880 2.492 -4.237 1.00 62.41 N ATOM 285 CA GLU A 21 8.937 1.704 -4.777 1.00 5.11 C ATOM 286 C GLU A 21 9.906 1.431 -3.695 1.00 44.51 C ATOM 287 O GLU A 21 10.444 2.348 -3.072 1.00 12.14 O ATOM 288 CB GLU A 21 9.553 2.358 -6.021 1.00 12.33 C ATOM 289 CG GLU A 21 10.746 1.610 -6.653 1.00 52.23 C ATOM 290 CD GLU A 21 12.071 1.865 -5.961 1.00 10.44 C ATOM 291 OE1 GLU A 21 12.607 2.995 -6.101 1.00 74.44 O ATOM 292 OE2 GLU A 21 12.589 0.977 -5.260 1.00 75.51 O ATOM 0 H GLU A 21 8.066 3.493 -4.182 1.00 62.41 H new ATOM 0 HA GLU A 21 8.558 0.748 -5.138 1.00 5.11 H new ATOM 0 HB2 GLU A 21 8.774 2.464 -6.776 1.00 12.33 H new ATOM 0 HB3 GLU A 21 9.879 3.364 -5.756 1.00 12.33 H new ATOM 0 HG2 GLU A 21 10.540 0.540 -6.638 1.00 52.23 H new ATOM 0 HG3 GLU A 21 10.832 1.903 -7.699 1.00 52.23 H new ATOM 299 N ILE A 22 10.093 0.179 -3.443 1.00 30.52 N ATOM 300 CA ILE A 22 10.868 -0.264 -2.334 1.00 71.32 C ATOM 301 C ILE A 22 11.753 -1.398 -2.806 1.00 74.14 C ATOM 302 O ILE A 22 11.286 -2.306 -3.496 1.00 1.11 O ATOM 303 CB ILE A 22 9.939 -0.784 -1.189 1.00 63.30 C ATOM 304 CG1 ILE A 22 8.795 0.217 -0.925 1.00 5.42 C ATOM 305 CG2 ILE A 22 10.754 -0.983 0.082 1.00 21.45 C ATOM 306 CD1 ILE A 22 7.760 -0.281 0.025 1.00 73.24 C ATOM 0 H ILE A 22 9.706 -0.576 -4.010 1.00 30.52 H new ATOM 0 HA ILE A 22 11.463 0.564 -1.949 1.00 71.32 H new ATOM 0 HB ILE A 22 9.505 -1.736 -1.495 1.00 63.30 H new ATOM 0 HG12 ILE A 22 9.219 1.142 -0.533 1.00 5.42 H new ATOM 0 HG13 ILE A 22 8.315 0.463 -1.872 1.00 5.42 H new ATOM 0 HG21 ILE A 22 10.104 -1.345 0.878 1.00 21.45 H new ATOM 0 HG22 ILE A 22 11.543 -1.712 -0.102 1.00 21.45 H new ATOM 0 HG23 ILE A 22 11.199 -0.034 0.381 1.00 21.45 H new ATOM 0 HD11 ILE A 22 6.991 0.480 0.157 1.00 73.24 H new ATOM 0 HD12 ILE A 22 7.307 -1.189 -0.374 1.00 73.24 H new ATOM 0 HD13 ILE A 22 8.224 -0.499 0.987 1.00 73.24 H new ATOM 318 N SER A 23 13.009 -1.335 -2.447 1.00 20.25 N ATOM 319 CA SER A 23 14.051 -2.315 -2.805 1.00 72.30 C ATOM 320 C SER A 23 14.149 -2.570 -4.333 1.00 41.24 C ATOM 321 O SER A 23 14.583 -3.648 -4.773 1.00 55.14 O ATOM 322 CB SER A 23 13.851 -3.649 -2.020 1.00 54.12 C ATOM 323 OG SER A 23 12.581 -4.241 -2.269 1.00 24.42 O ATOM 0 H SER A 23 13.369 -0.573 -1.872 1.00 20.25 H new ATOM 0 HA SER A 23 15.005 -1.877 -2.510 1.00 72.30 H new ATOM 0 HB2 SER A 23 14.637 -4.352 -2.297 1.00 54.12 H new ATOM 0 HB3 SER A 23 13.957 -3.458 -0.952 1.00 54.12 H new ATOM 0 HG SER A 23 12.139 -3.770 -3.006 1.00 24.42 H new ATOM 329 N GLY A 24 13.841 -1.548 -5.130 1.00 51.20 N ATOM 330 CA GLY A 24 13.950 -1.665 -6.572 1.00 11.10 C ATOM 331 C GLY A 24 12.707 -2.259 -7.197 1.00 72.01 C ATOM 332 O GLY A 24 12.617 -2.392 -8.421 1.00 52.20 O ATOM 0 H GLY A 24 13.517 -0.639 -4.799 1.00 51.20 H new ATOM 0 HA2 GLY A 24 14.134 -0.680 -7.001 1.00 11.10 H new ATOM 0 HA3 GLY A 24 14.811 -2.286 -6.820 1.00 11.10 H new ATOM 336 N ARG A 25 11.750 -2.586 -6.373 1.00 35.01 N ATOM 337 CA ARG A 25 10.537 -3.204 -6.797 1.00 12.14 C ATOM 338 C ARG A 25 9.401 -2.217 -6.602 1.00 3.13 C ATOM 339 O ARG A 25 9.378 -1.485 -5.608 1.00 62.12 O ATOM 340 CB ARG A 25 10.317 -4.460 -5.959 1.00 23.14 C ATOM 341 CG ARG A 25 9.101 -5.256 -6.334 1.00 52.34 C ATOM 342 CD ARG A 25 8.993 -6.519 -5.502 1.00 53.45 C ATOM 343 NE ARG A 25 10.096 -7.455 -5.738 1.00 14.02 N ATOM 344 CZ ARG A 25 10.540 -8.352 -4.846 1.00 62.35 C ATOM 345 NH1 ARG A 25 10.073 -8.348 -3.598 1.00 2.12 N ATOM 346 NH2 ARG A 25 11.476 -9.229 -5.197 1.00 23.35 N ATOM 0 H ARG A 25 11.799 -2.424 -5.367 1.00 35.01 H new ATOM 0 HA ARG A 25 10.582 -3.485 -7.849 1.00 12.14 H new ATOM 0 HB2 ARG A 25 11.195 -5.099 -6.049 1.00 23.14 H new ATOM 0 HB3 ARG A 25 10.238 -4.172 -4.911 1.00 23.14 H new ATOM 0 HG2 ARG A 25 8.208 -4.648 -6.194 1.00 52.34 H new ATOM 0 HG3 ARG A 25 9.146 -5.517 -7.391 1.00 52.34 H new ATOM 0 HD2 ARG A 25 8.971 -6.251 -4.446 1.00 53.45 H new ATOM 0 HD3 ARG A 25 8.048 -7.015 -5.725 1.00 53.45 H new ATOM 0 HE ARG A 25 10.559 -7.421 -6.646 1.00 14.02 H new ATOM 0 HH11 ARG A 25 9.374 -7.660 -3.317 1.00 2.12 H new ATOM 0 HH12 ARG A 25 10.414 -9.033 -2.924 1.00 2.12 H new ATOM 0 HH21 ARG A 25 11.855 -9.219 -6.144 1.00 23.35 H new ATOM 0 HH22 ARG A 25 11.815 -9.912 -4.519 1.00 23.35 H new ATOM 360 N LEU A 26 8.465 -2.178 -7.518 1.00 32.01 N ATOM 361 CA LEU A 26 7.407 -1.228 -7.403 1.00 71.10 C ATOM 362 C LEU A 26 6.240 -1.890 -6.701 1.00 22.42 C ATOM 363 O LEU A 26 5.727 -2.919 -7.152 1.00 1.43 O ATOM 364 CB LEU A 26 6.933 -0.753 -8.778 1.00 55.11 C ATOM 365 CG LEU A 26 6.491 0.723 -8.885 1.00 42.22 C ATOM 366 CD1 LEU A 26 5.637 1.181 -7.730 1.00 25.44 C ATOM 367 CD2 LEU A 26 7.670 1.637 -9.131 1.00 62.54 C ATOM 0 H LEU A 26 8.420 -2.786 -8.336 1.00 32.01 H new ATOM 0 HA LEU A 26 7.775 -0.368 -6.843 1.00 71.10 H new ATOM 0 HB2 LEU A 26 7.739 -0.920 -9.493 1.00 55.11 H new ATOM 0 HB3 LEU A 26 6.098 -1.382 -9.087 1.00 55.11 H new ATOM 0 HG LEU A 26 5.842 0.785 -9.759 1.00 42.22 H new ATOM 0 HD11 LEU A 26 5.364 2.227 -7.872 1.00 25.44 H new ATOM 0 HD12 LEU A 26 4.734 0.573 -7.682 1.00 25.44 H new ATOM 0 HD13 LEU A 26 6.196 1.075 -6.800 1.00 25.44 H new ATOM 0 HD21 LEU A 26 7.323 2.668 -9.201 1.00 62.54 H new ATOM 0 HD22 LEU A 26 8.378 1.548 -8.307 1.00 62.54 H new ATOM 0 HD23 LEU A 26 8.161 1.355 -10.063 1.00 62.54 H new ATOM 379 N TYR A 27 5.850 -1.320 -5.615 1.00 74.44 N ATOM 380 CA TYR A 27 4.723 -1.760 -4.876 1.00 15.53 C ATOM 381 C TYR A 27 3.533 -0.861 -5.154 1.00 62.31 C ATOM 382 O TYR A 27 3.519 0.310 -4.806 1.00 64.13 O ATOM 383 CB TYR A 27 5.061 -1.847 -3.379 1.00 71.02 C ATOM 384 CG TYR A 27 5.985 -3.000 -3.061 1.00 21.43 C ATOM 385 CD1 TYR A 27 5.473 -4.273 -2.888 1.00 43.33 C ATOM 386 CD2 TYR A 27 7.363 -2.823 -2.950 1.00 34.23 C ATOM 387 CE1 TYR A 27 6.295 -5.342 -2.622 1.00 74.04 C ATOM 388 CE2 TYR A 27 8.198 -3.897 -2.673 1.00 2.15 C ATOM 389 CZ TYR A 27 7.653 -5.155 -2.511 1.00 24.22 C ATOM 390 OH TYR A 27 8.473 -6.247 -2.261 1.00 75.34 O ATOM 0 H TYR A 27 6.320 -0.512 -5.206 1.00 74.44 H new ATOM 0 HA TYR A 27 4.449 -2.765 -5.196 1.00 15.53 H new ATOM 0 HB2 TYR A 27 5.526 -0.914 -3.060 1.00 71.02 H new ATOM 0 HB3 TYR A 27 4.139 -1.956 -2.807 1.00 71.02 H new ATOM 0 HD1 TYR A 27 4.407 -4.430 -2.963 1.00 43.33 H new ATOM 0 HD2 TYR A 27 7.786 -1.838 -3.081 1.00 34.23 H new ATOM 0 HE1 TYR A 27 5.874 -6.329 -2.500 1.00 74.04 H new ATOM 0 HE2 TYR A 27 9.264 -3.750 -2.585 1.00 2.15 H new ATOM 0 HH TYR A 27 9.406 -5.951 -2.211 1.00 75.34 H new ATOM 400 N ARG A 28 2.577 -1.408 -5.843 1.00 10.54 N ATOM 401 CA ARG A 28 1.348 -0.729 -6.148 1.00 45.34 C ATOM 402 C ARG A 28 0.349 -1.047 -5.112 1.00 13.13 C ATOM 403 O ARG A 28 0.379 -2.123 -4.506 1.00 42.50 O ATOM 404 CB ARG A 28 0.785 -1.165 -7.489 1.00 43.14 C ATOM 405 CG ARG A 28 1.475 -0.604 -8.687 1.00 1.11 C ATOM 406 CD ARG A 28 0.995 -1.299 -9.932 1.00 51.04 C ATOM 407 NE ARG A 28 1.651 -0.800 -11.137 1.00 43.32 N ATOM 408 CZ ARG A 28 2.640 -1.429 -11.775 1.00 65.12 C ATOM 409 NH1 ARG A 28 3.213 -2.493 -11.225 1.00 42.24 N ATOM 410 NH2 ARG A 28 3.083 -0.963 -12.929 1.00 54.12 N ATOM 0 H ARG A 28 2.628 -2.356 -6.217 1.00 10.54 H new ATOM 0 HA ARG A 28 1.560 0.340 -6.183 1.00 45.34 H new ATOM 0 HB2 ARG A 28 0.825 -2.253 -7.544 1.00 43.14 H new ATOM 0 HB3 ARG A 28 -0.267 -0.882 -7.531 1.00 43.14 H new ATOM 0 HG2 ARG A 28 1.281 0.466 -8.760 1.00 1.11 H new ATOM 0 HG3 ARG A 28 2.553 -0.726 -8.586 1.00 1.11 H new ATOM 0 HD2 ARG A 28 1.177 -2.370 -9.840 1.00 51.04 H new ATOM 0 HD3 ARG A 28 -0.083 -1.165 -10.027 1.00 51.04 H new ATOM 0 HE ARG A 28 1.331 0.091 -11.517 1.00 43.32 H new ATOM 0 HH11 ARG A 28 2.897 -2.829 -10.315 1.00 42.24 H new ATOM 0 HH12 ARG A 28 3.969 -2.974 -11.712 1.00 42.24 H new ATOM 0 HH21 ARG A 28 2.669 -0.122 -13.332 1.00 54.12 H new ATOM 0 HH22 ARG A 28 3.839 -1.444 -13.417 1.00 54.12 H new ATOM 424 N LEU A 29 -0.526 -0.159 -4.900 1.00 64.35 N ATOM 425 CA LEU A 29 -1.542 -0.366 -3.968 1.00 72.41 C ATOM 426 C LEU A 29 -2.848 -0.464 -4.690 1.00 0.43 C ATOM 427 O LEU A 29 -3.174 0.384 -5.531 1.00 25.34 O ATOM 428 CB LEU A 29 -1.576 0.778 -2.957 1.00 33.53 C ATOM 429 CG LEU A 29 -0.249 1.074 -2.250 1.00 63.51 C ATOM 430 CD1 LEU A 29 -0.406 2.186 -1.252 1.00 42.12 C ATOM 431 CD2 LEU A 29 0.303 -0.155 -1.579 1.00 21.34 C ATOM 0 H LEU A 29 -0.558 0.743 -5.374 1.00 64.35 H new ATOM 0 HA LEU A 29 -1.356 -1.292 -3.424 1.00 72.41 H new ATOM 0 HB2 LEU A 29 -1.904 1.682 -3.469 1.00 33.53 H new ATOM 0 HB3 LEU A 29 -2.327 0.549 -2.201 1.00 33.53 H new ATOM 0 HG LEU A 29 0.461 1.391 -3.013 1.00 63.51 H new ATOM 0 HD11 LEU A 29 0.551 2.375 -0.765 1.00 42.12 H new ATOM 0 HD12 LEU A 29 -0.738 3.090 -1.763 1.00 42.12 H new ATOM 0 HD13 LEU A 29 -1.145 1.901 -0.503 1.00 42.12 H new ATOM 0 HD21 LEU A 29 1.244 0.091 -1.087 1.00 21.34 H new ATOM 0 HD22 LEU A 29 -0.410 -0.516 -0.838 1.00 21.34 H new ATOM 0 HD23 LEU A 29 0.475 -0.931 -2.325 1.00 21.34 H new ATOM 443 N CYS A 30 -3.543 -1.515 -4.439 1.00 3.21 N ATOM 444 CA CYS A 30 -4.877 -1.664 -4.906 1.00 45.20 C ATOM 445 C CYS A 30 -5.711 -1.981 -3.732 1.00 41.33 C ATOM 446 O CYS A 30 -5.248 -2.678 -2.807 1.00 54.43 O ATOM 447 CB CYS A 30 -5.012 -2.689 -6.047 1.00 12.22 C ATOM 448 SG CYS A 30 -4.401 -4.346 -5.768 1.00 25.30 S ATOM 0 H CYS A 30 -3.198 -2.307 -3.897 1.00 3.21 H new ATOM 0 HA CYS A 30 -5.218 -0.736 -5.365 1.00 45.20 H new ATOM 0 HB2 CYS A 30 -6.068 -2.762 -6.306 1.00 12.22 H new ATOM 0 HB3 CYS A 30 -4.497 -2.286 -6.919 1.00 12.22 H new ATOM 453 N CYS A 31 -6.889 -1.463 -3.692 1.00 11.21 N ATOM 454 CA CYS A 31 -7.651 -1.616 -2.511 1.00 20.22 C ATOM 455 C CYS A 31 -9.094 -1.920 -2.834 1.00 4.55 C ATOM 456 O CYS A 31 -9.581 -1.606 -3.924 1.00 62.23 O ATOM 457 CB CYS A 31 -7.514 -0.352 -1.672 1.00 35.51 C ATOM 458 SG CYS A 31 -8.020 -0.532 0.052 1.00 14.12 S ATOM 0 H CYS A 31 -7.335 -0.942 -4.447 1.00 11.21 H new ATOM 0 HA CYS A 31 -7.275 -2.463 -1.938 1.00 20.22 H new ATOM 0 HB2 CYS A 31 -6.474 -0.025 -1.699 1.00 35.51 H new ATOM 0 HB3 CYS A 31 -8.109 0.438 -2.130 1.00 35.51 H new ATOM 463 N ARG A 32 -9.756 -2.543 -1.900 1.00 51.23 N ATOM 464 CA ARG A 32 -11.135 -2.941 -2.037 1.00 20.30 C ATOM 465 C ARG A 32 -11.891 -2.608 -0.751 1.00 33.32 C ATOM 466 O ARG A 32 -11.263 -2.449 0.326 1.00 64.12 O ATOM 467 CB ARG A 32 -11.198 -4.449 -2.323 1.00 22.41 C ATOM 468 CG ARG A 32 -10.590 -5.300 -1.211 1.00 51.24 C ATOM 469 CD ARG A 32 -10.583 -6.777 -1.546 1.00 41.33 C ATOM 470 NE ARG A 32 -11.928 -7.304 -1.765 1.00 70.13 N ATOM 471 CZ ARG A 32 -12.230 -8.595 -1.902 1.00 53.15 C ATOM 472 NH1 ARG A 32 -11.276 -9.518 -1.824 1.00 23.42 N ATOM 473 NH2 ARG A 32 -13.484 -8.959 -2.113 1.00 52.23 N ATOM 0 H ARG A 32 -9.346 -2.795 -1.001 1.00 51.23 H new ATOM 0 HA ARG A 32 -11.599 -2.403 -2.864 1.00 20.30 H new ATOM 0 HB2 ARG A 32 -12.238 -4.741 -2.467 1.00 22.41 H new ATOM 0 HB3 ARG A 32 -10.676 -4.657 -3.257 1.00 22.41 H new ATOM 0 HG2 ARG A 32 -9.569 -4.969 -1.022 1.00 51.24 H new ATOM 0 HG3 ARG A 32 -11.151 -5.143 -0.290 1.00 51.24 H new ATOM 0 HD2 ARG A 32 -9.981 -6.941 -2.440 1.00 41.33 H new ATOM 0 HD3 ARG A 32 -10.107 -7.329 -0.735 1.00 41.33 H new ATOM 0 HE ARG A 32 -12.694 -6.633 -1.817 1.00 70.13 H new ATOM 0 HH11 ARG A 32 -10.309 -9.239 -1.659 1.00 23.42 H new ATOM 0 HH12 ARG A 32 -11.511 -10.505 -1.929 1.00 23.42 H new ATOM 0 HH21 ARG A 32 -14.217 -8.252 -2.171 1.00 52.23 H new ATOM 0 HH22 ARG A 32 -13.718 -9.946 -2.218 1.00 52.23 H new ATOM 488 N ALA B 101 -10.075 6.007 -4.899 1.00 4.11 N ATOM 489 CA ALA B 101 -9.222 5.414 -3.896 1.00 54.22 C ATOM 490 C ALA B 101 -7.841 6.043 -3.933 1.00 1.41 C ATOM 491 O ALA B 101 -7.128 5.922 -4.931 1.00 2.43 O ATOM 492 CB ALA B 101 -9.118 3.907 -4.118 1.00 4.53 C ATOM 0 HA ALA B 101 -9.661 5.598 -2.915 1.00 54.22 H new ATOM 0 HB1 ALA B 101 -8.472 3.471 -3.356 1.00 4.53 H new ATOM 0 HB2 ALA B 101 -10.110 3.460 -4.052 1.00 4.53 H new ATOM 0 HB3 ALA B 101 -8.697 3.713 -5.105 1.00 4.53 H new ATOM 498 N THR B 102 -7.478 6.743 -2.892 1.00 64.25 N ATOM 499 CA THR B 102 -6.144 7.259 -2.788 1.00 23.51 C ATOM 500 C THR B 102 -5.487 6.590 -1.591 1.00 54.40 C ATOM 501 O THR B 102 -5.884 6.820 -0.452 1.00 21.12 O ATOM 502 CB THR B 102 -6.153 8.792 -2.580 1.00 63.43 C ATOM 503 OG1 THR B 102 -6.892 9.429 -3.635 1.00 45.14 O ATOM 504 CG2 THR B 102 -4.733 9.352 -2.549 1.00 33.23 C ATOM 0 H THR B 102 -8.088 6.968 -2.106 1.00 64.25 H new ATOM 0 HA THR B 102 -5.598 7.052 -3.708 1.00 23.51 H new ATOM 0 HB THR B 102 -6.630 8.996 -1.621 1.00 63.43 H new ATOM 0 HG1 THR B 102 -6.894 10.399 -3.494 1.00 45.14 H new ATOM 0 HG21 THR B 102 -4.771 10.431 -2.402 1.00 33.23 H new ATOM 0 HG22 THR B 102 -4.179 8.893 -1.730 1.00 33.23 H new ATOM 0 HG23 THR B 102 -4.234 9.132 -3.493 1.00 33.23 H new ATOM 512 N CYS B 103 -4.505 5.774 -1.837 1.00 13.45 N ATOM 513 CA CYS B 103 -3.855 5.058 -0.766 1.00 34.43 C ATOM 514 C CYS B 103 -2.369 5.390 -0.819 1.00 2.33 C ATOM 515 O CYS B 103 -1.902 5.974 -1.811 1.00 15.43 O ATOM 516 CB CYS B 103 -4.036 3.525 -0.923 1.00 2.34 C ATOM 517 SG CYS B 103 -5.758 2.853 -1.189 1.00 12.04 S ATOM 0 H CYS B 103 -4.133 5.584 -2.767 1.00 13.45 H new ATOM 0 HA CYS B 103 -4.297 5.355 0.185 1.00 34.43 H new ATOM 0 HB2 CYS B 103 -3.421 3.203 -1.764 1.00 2.34 H new ATOM 0 HB3 CYS B 103 -3.629 3.050 -0.030 1.00 2.34 H new ATOM 522 N TYR B 104 -1.631 5.043 0.223 1.00 33.43 N ATOM 523 CA TYR B 104 -0.196 5.264 0.262 1.00 13.11 C ATOM 524 C TYR B 104 0.456 4.423 1.335 1.00 2.31 C ATOM 525 O TYR B 104 -0.179 4.082 2.350 1.00 74.52 O ATOM 526 CB TYR B 104 0.195 6.761 0.352 1.00 20.12 C ATOM 527 CG TYR B 104 -0.401 7.543 1.504 1.00 2.44 C ATOM 528 CD1 TYR B 104 -1.676 8.092 1.407 1.00 53.31 C ATOM 529 CD2 TYR B 104 0.313 7.755 2.666 1.00 51.41 C ATOM 530 CE1 TYR B 104 -2.218 8.823 2.438 1.00 63.33 C ATOM 531 CE2 TYR B 104 -0.216 8.486 3.701 1.00 51.11 C ATOM 532 CZ TYR B 104 -1.482 9.019 3.584 1.00 3.41 C ATOM 533 OH TYR B 104 -2.014 9.757 4.625 1.00 40.33 O ATOM 0 H TYR B 104 -2.008 4.602 1.062 1.00 33.43 H new ATOM 0 HA TYR B 104 0.198 4.931 -0.698 1.00 13.11 H new ATOM 0 HB2 TYR B 104 1.281 6.827 0.419 1.00 20.12 H new ATOM 0 HB3 TYR B 104 -0.097 7.247 -0.579 1.00 20.12 H new ATOM 0 HD1 TYR B 104 -2.251 7.941 0.505 1.00 53.31 H new ATOM 0 HD2 TYR B 104 1.305 7.339 2.763 1.00 51.41 H new ATOM 0 HE1 TYR B 104 -3.211 9.239 2.349 1.00 63.33 H new ATOM 0 HE2 TYR B 104 0.357 8.643 4.603 1.00 51.11 H new ATOM 0 HH TYR B 104 -2.989 9.661 4.629 1.00 40.33 H new ATOM 543 N CYS B 105 1.695 4.071 1.097 1.00 53.31 N ATOM 544 CA CYS B 105 2.439 3.199 1.969 1.00 21.04 C ATOM 545 C CYS B 105 3.079 4.035 3.076 1.00 50.24 C ATOM 546 O CYS B 105 3.708 5.066 2.799 1.00 60.02 O ATOM 547 CB CYS B 105 3.515 2.474 1.138 1.00 22.50 C ATOM 548 SG CYS B 105 2.858 1.714 -0.393 1.00 25.22 S ATOM 0 H CYS B 105 2.221 4.386 0.282 1.00 53.31 H new ATOM 0 HA CYS B 105 1.785 2.456 2.426 1.00 21.04 H new ATOM 0 HB2 CYS B 105 4.300 3.183 0.875 1.00 22.50 H new ATOM 0 HB3 CYS B 105 3.977 1.700 1.751 1.00 22.50 H new ATOM 553 N ARG B 106 2.901 3.623 4.313 1.00 23.23 N ATOM 554 CA ARG B 106 3.436 4.350 5.452 1.00 2.30 C ATOM 555 C ARG B 106 3.976 3.440 6.523 1.00 23.01 C ATOM 556 O ARG B 106 3.384 2.443 6.869 1.00 34.42 O ATOM 557 CB ARG B 106 2.441 5.402 5.968 1.00 63.23 C ATOM 558 CG ARG B 106 1.005 4.928 6.073 1.00 20.42 C ATOM 559 CD ARG B 106 0.735 4.075 7.283 1.00 71.14 C ATOM 560 NE ARG B 106 -0.655 3.572 7.292 1.00 41.44 N ATOM 561 CZ ARG B 106 -1.392 3.330 8.391 1.00 63.50 C ATOM 562 NH1 ARG B 106 -0.875 3.509 9.588 1.00 51.14 N ATOM 563 NH2 ARG B 106 -2.637 2.881 8.278 1.00 52.04 N ATOM 0 H ARG B 106 2.384 2.779 4.560 1.00 23.23 H new ATOM 0 HA ARG B 106 4.306 4.907 5.103 1.00 2.30 H new ATOM 0 HB2 ARG B 106 2.769 5.739 6.951 1.00 63.23 H new ATOM 0 HB3 ARG B 106 2.475 6.268 5.306 1.00 63.23 H new ATOM 0 HG2 ARG B 106 0.346 5.796 6.097 1.00 20.42 H new ATOM 0 HG3 ARG B 106 0.753 4.361 5.177 1.00 20.42 H new ATOM 0 HD2 ARG B 106 1.428 3.234 7.298 1.00 71.14 H new ATOM 0 HD3 ARG B 106 0.919 4.655 8.187 1.00 71.14 H new ATOM 0 HE ARG B 106 -1.092 3.393 6.388 1.00 41.44 H new ATOM 0 HH11 ARG B 106 0.088 3.832 9.685 1.00 51.14 H new ATOM 0 HH12 ARG B 106 -1.437 3.324 10.419 1.00 51.14 H new ATOM 0 HH21 ARG B 106 -3.039 2.718 7.355 1.00 52.04 H new ATOM 0 HH22 ARG B 106 -3.191 2.699 9.115 1.00 52.04 H new ATOM 577 N THR B 107 5.079 3.820 7.046 1.00 31.04 N ATOM 578 CA THR B 107 5.840 3.012 7.979 1.00 52.43 C ATOM 579 C THR B 107 5.295 3.073 9.402 1.00 53.52 C ATOM 580 O THR B 107 5.658 2.268 10.259 1.00 62.21 O ATOM 581 CB THR B 107 7.297 3.467 7.945 1.00 54.32 C ATOM 582 OG1 THR B 107 7.355 4.884 8.216 1.00 23.44 O ATOM 583 CG2 THR B 107 7.863 3.216 6.569 1.00 13.31 C ATOM 0 H THR B 107 5.508 4.724 6.845 1.00 31.04 H new ATOM 0 HA THR B 107 5.756 1.971 7.668 1.00 52.43 H new ATOM 0 HB THR B 107 7.870 2.917 8.691 1.00 54.32 H new ATOM 0 HG1 THR B 107 8.288 5.183 8.197 1.00 23.44 H new ATOM 0 HG21 THR B 107 8.904 3.539 6.539 1.00 13.31 H new ATOM 0 HG22 THR B 107 7.807 2.152 6.341 1.00 13.31 H new ATOM 0 HG23 THR B 107 7.288 3.776 5.831 1.00 13.31 H new ATOM 591 N GLY B 108 4.411 3.989 9.633 1.00 5.35 N ATOM 592 CA GLY B 108 3.863 4.168 10.929 1.00 0.45 C ATOM 593 C GLY B 108 2.466 4.588 10.800 1.00 71.52 C ATOM 594 O GLY B 108 1.648 3.836 10.305 1.00 25.51 O ATOM 0 H GLY B 108 4.052 4.631 8.926 1.00 5.35 H new ATOM 0 HA2 GLY B 108 3.927 3.240 11.497 1.00 0.45 H new ATOM 0 HA3 GLY B 108 4.433 4.917 11.479 1.00 0.45 H new ATOM 598 N ARG B 109 2.176 5.774 11.188 1.00 52.32 N ATOM 599 CA ARG B 109 0.852 6.297 11.012 1.00 40.30 C ATOM 600 C ARG B 109 0.858 7.246 9.826 1.00 10.42 C ATOM 601 O ARG B 109 1.901 7.443 9.207 1.00 34.05 O ATOM 602 CB ARG B 109 0.361 7.010 12.262 1.00 24.50 C ATOM 603 CG ARG B 109 1.233 8.165 12.714 1.00 15.05 C ATOM 604 CD ARG B 109 0.686 8.804 13.979 1.00 42.14 C ATOM 605 NE ARG B 109 0.627 7.847 15.099 1.00 23.52 N ATOM 606 CZ ARG B 109 0.079 8.097 16.299 1.00 64.13 C ATOM 607 NH1 ARG B 109 -0.475 9.275 16.548 1.00 25.55 N ATOM 608 NH2 ARG B 109 0.086 7.162 17.241 1.00 44.22 N ATOM 0 H ARG B 109 2.834 6.413 11.633 1.00 52.32 H new ATOM 0 HA ARG B 109 0.167 5.470 10.826 1.00 40.30 H new ATOM 0 HB2 ARG B 109 -0.647 7.383 12.079 1.00 24.50 H new ATOM 0 HB3 ARG B 109 0.291 6.286 13.074 1.00 24.50 H new ATOM 0 HG2 ARG B 109 2.248 7.810 12.892 1.00 15.05 H new ATOM 0 HG3 ARG B 109 1.291 8.912 11.922 1.00 15.05 H new ATOM 0 HD2 ARG B 109 1.313 9.651 14.258 1.00 42.14 H new ATOM 0 HD3 ARG B 109 -0.312 9.197 13.785 1.00 42.14 H new ATOM 0 HE ARG B 109 1.034 6.924 14.951 1.00 23.52 H new ATOM 0 HH11 ARG B 109 -0.486 9.996 15.827 1.00 25.55 H new ATOM 0 HH12 ARG B 109 -0.890 9.461 17.461 1.00 25.55 H new ATOM 0 HH21 ARG B 109 0.508 6.252 17.054 1.00 44.22 H new ATOM 0 HH22 ARG B 109 -0.331 7.353 18.152 1.00 44.22 H new ATOM 622 N CYS B 110 -0.275 7.804 9.494 1.00 24.12 N ATOM 623 CA CYS B 110 -0.340 8.766 8.414 1.00 2.50 C ATOM 624 C CYS B 110 -1.349 9.828 8.739 1.00 32.23 C ATOM 625 O CYS B 110 -2.212 9.615 9.612 1.00 71.02 O ATOM 626 CB CYS B 110 -0.692 8.089 7.101 1.00 65.21 C ATOM 627 SG CYS B 110 -2.267 7.228 7.102 1.00 23.52 S ATOM 0 H CYS B 110 -1.167 7.613 9.951 1.00 24.12 H new ATOM 0 HA CYS B 110 0.642 9.226 8.302 1.00 2.50 H new ATOM 0 HB2 CYS B 110 -0.704 8.841 6.312 1.00 65.21 H new ATOM 0 HB3 CYS B 110 0.096 7.378 6.852 1.00 65.21 H new ATOM 695 N SER B 115 -7.660 4.234 9.092 1.00 34.44 N ATOM 696 CA SER B 115 -7.628 3.252 8.054 1.00 45.21 C ATOM 697 C SER B 115 -6.282 2.543 7.919 1.00 44.25 C ATOM 698 O SER B 115 -5.392 3.003 7.218 1.00 2.40 O ATOM 699 CB SER B 115 -8.074 3.879 6.711 1.00 14.13 C ATOM 700 OG SER B 115 -8.073 2.936 5.644 1.00 72.42 O ATOM 0 HA SER B 115 -8.336 2.473 8.339 1.00 45.21 H new ATOM 0 HB2 SER B 115 -9.075 4.296 6.823 1.00 14.13 H new ATOM 0 HB3 SER B 115 -7.410 4.707 6.461 1.00 14.13 H new ATOM 0 HG SER B 115 -8.363 3.377 4.818 1.00 72.42 H new ATOM 706 N LEU B 116 -6.097 1.489 8.670 1.00 2.52 N ATOM 707 CA LEU B 116 -5.006 0.601 8.403 1.00 22.10 C ATOM 708 C LEU B 116 -5.637 -0.535 7.682 1.00 43.24 C ATOM 709 O LEU B 116 -6.369 -1.344 8.266 1.00 44.43 O ATOM 710 CB LEU B 116 -4.235 0.178 9.679 1.00 63.21 C ATOM 711 CG LEU B 116 -2.933 -0.664 9.526 1.00 21.42 C ATOM 712 CD1 LEU B 116 -2.285 -0.803 10.872 1.00 5.21 C ATOM 713 CD2 LEU B 116 -3.217 -2.057 8.980 1.00 74.10 C ATOM 0 H LEU B 116 -6.684 1.229 9.463 1.00 2.52 H new ATOM 0 HA LEU B 116 -4.225 1.074 7.808 1.00 22.10 H new ATOM 0 HB2 LEU B 116 -3.979 1.086 10.225 1.00 63.21 H new ATOM 0 HB3 LEU B 116 -4.922 -0.389 10.307 1.00 63.21 H new ATOM 0 HG LEU B 116 -2.280 -0.148 8.822 1.00 21.42 H new ATOM 0 HD11 LEU B 116 -1.372 -1.391 10.777 1.00 5.21 H new ATOM 0 HD12 LEU B 116 -2.041 0.185 11.262 1.00 5.21 H new ATOM 0 HD13 LEU B 116 -2.970 -1.304 11.556 1.00 5.21 H new ATOM 0 HD21 LEU B 116 -2.282 -2.610 8.889 1.00 74.10 H new ATOM 0 HD22 LEU B 116 -3.886 -2.585 9.660 1.00 74.10 H new ATOM 0 HD23 LEU B 116 -3.687 -1.975 8.000 1.00 74.10 H new ATOM 725 N SER B 117 -5.386 -0.576 6.446 1.00 34.34 N ATOM 726 CA SER B 117 -6.076 -1.463 5.568 1.00 21.20 C ATOM 727 C SER B 117 -5.196 -2.576 5.059 1.00 54.53 C ATOM 728 O SER B 117 -5.661 -3.478 4.353 1.00 62.44 O ATOM 729 CB SER B 117 -6.615 -0.630 4.437 1.00 4.13 C ATOM 730 OG SER B 117 -5.580 0.176 3.892 1.00 52.01 O ATOM 0 H SER B 117 -4.686 0.008 5.988 1.00 34.34 H new ATOM 0 HA SER B 117 -6.883 -1.960 6.107 1.00 21.20 H new ATOM 0 HB2 SER B 117 -7.029 -1.277 3.663 1.00 4.13 H new ATOM 0 HB3 SER B 117 -7.429 0.001 4.795 1.00 4.13 H new ATOM 0 HG SER B 117 -5.859 0.520 3.018 1.00 52.01 H new ATOM 736 N GLY B 118 -3.942 -2.509 5.385 1.00 13.34 N ATOM 737 CA GLY B 118 -3.028 -3.509 4.959 1.00 24.15 C ATOM 738 C GLY B 118 -1.681 -3.268 5.526 1.00 5.23 C ATOM 739 O GLY B 118 -1.410 -2.171 6.034 1.00 22.13 O ATOM 0 H GLY B 118 -3.531 -1.765 5.949 1.00 13.34 H new ATOM 0 HA2 GLY B 118 -3.387 -4.491 5.268 1.00 24.15 H new ATOM 0 HA3 GLY B 118 -2.973 -3.517 3.870 1.00 24.15 H new ATOM 743 N VAL B 119 -0.859 -4.270 5.480 1.00 42.40 N ATOM 744 CA VAL B 119 0.514 -4.191 5.907 1.00 60.43 C ATOM 745 C VAL B 119 1.388 -4.986 4.984 1.00 15.03 C ATOM 746 O VAL B 119 0.957 -5.991 4.413 1.00 25.40 O ATOM 747 CB VAL B 119 0.762 -4.679 7.373 1.00 22.43 C ATOM 748 CG1 VAL B 119 0.264 -3.679 8.392 1.00 64.33 C ATOM 749 CG2 VAL B 119 0.124 -6.044 7.615 1.00 71.20 C ATOM 0 H VAL B 119 -1.126 -5.192 5.136 1.00 42.40 H new ATOM 0 HA VAL B 119 0.765 -3.131 5.878 1.00 60.43 H new ATOM 0 HB VAL B 119 1.841 -4.773 7.497 1.00 22.43 H new ATOM 0 HG11 VAL B 119 0.456 -4.057 9.396 1.00 64.33 H new ATOM 0 HG12 VAL B 119 0.784 -2.731 8.256 1.00 64.33 H new ATOM 0 HG13 VAL B 119 -0.807 -3.527 8.260 1.00 64.33 H new ATOM 0 HG21 VAL B 119 0.313 -6.357 8.642 1.00 71.20 H new ATOM 0 HG22 VAL B 119 -0.951 -5.978 7.448 1.00 71.20 H new ATOM 0 HG23 VAL B 119 0.554 -6.773 6.928 1.00 71.20 H new ATOM 759 N CYS B 120 2.568 -4.521 4.815 1.00 1.34 N ATOM 760 CA CYS B 120 3.580 -5.197 4.067 1.00 53.33 C ATOM 761 C CYS B 120 4.919 -4.853 4.636 1.00 55.05 C ATOM 762 O CYS B 120 5.306 -3.714 4.663 1.00 20.00 O ATOM 763 CB CYS B 120 3.506 -4.876 2.548 1.00 61.22 C ATOM 764 SG CYS B 120 3.386 -3.121 2.094 1.00 65.32 S ATOM 0 H CYS B 120 2.875 -3.629 5.203 1.00 1.34 H new ATOM 0 HA CYS B 120 3.415 -6.271 4.153 1.00 53.33 H new ATOM 0 HB2 CYS B 120 4.392 -5.293 2.068 1.00 61.22 H new ATOM 0 HB3 CYS B 120 2.643 -5.396 2.131 1.00 61.22 H new ATOM 769 N GLU B 121 5.614 -5.819 5.121 1.00 55.34 N ATOM 770 CA GLU B 121 6.903 -5.553 5.652 1.00 1.44 C ATOM 771 C GLU B 121 7.898 -5.866 4.600 1.00 34.41 C ATOM 772 O GLU B 121 7.961 -6.990 4.080 1.00 42.00 O ATOM 773 CB GLU B 121 7.123 -6.302 6.966 1.00 24.22 C ATOM 774 CG GLU B 121 8.475 -6.054 7.665 1.00 23.41 C ATOM 775 CD GLU B 121 9.631 -6.844 7.100 1.00 4.12 C ATOM 776 OE1 GLU B 121 9.837 -7.994 7.553 1.00 32.12 O ATOM 777 OE2 GLU B 121 10.352 -6.346 6.224 1.00 32.15 O ATOM 0 H GLU B 121 5.316 -6.794 5.162 1.00 55.34 H new ATOM 0 HA GLU B 121 7.013 -4.502 5.918 1.00 1.44 H new ATOM 0 HB2 GLU B 121 6.324 -6.029 7.655 1.00 24.22 H new ATOM 0 HB3 GLU B 121 7.026 -7.370 6.773 1.00 24.22 H new ATOM 0 HG2 GLU B 121 8.712 -4.992 7.601 1.00 23.41 H new ATOM 0 HG3 GLU B 121 8.371 -6.294 8.723 1.00 23.41 H new ATOM 784 N ILE B 122 8.646 -4.871 4.258 1.00 20.24 N ATOM 785 CA ILE B 122 9.538 -4.941 3.150 1.00 54.03 C ATOM 786 C ILE B 122 10.883 -4.388 3.567 1.00 51.15 C ATOM 787 O ILE B 122 10.969 -3.281 4.114 1.00 72.14 O ATOM 788 CB ILE B 122 8.992 -4.121 1.944 1.00 31.03 C ATOM 789 CG1 ILE B 122 7.519 -4.483 1.673 1.00 35.33 C ATOM 790 CG2 ILE B 122 9.834 -4.409 0.707 1.00 33.33 C ATOM 791 CD1 ILE B 122 6.877 -3.649 0.617 1.00 33.31 C ATOM 0 H ILE B 122 8.655 -3.975 4.746 1.00 20.24 H new ATOM 0 HA ILE B 122 9.635 -5.982 2.841 1.00 54.03 H new ATOM 0 HB ILE B 122 9.051 -3.059 2.182 1.00 31.03 H new ATOM 0 HG12 ILE B 122 7.461 -5.531 1.380 1.00 35.33 H new ATOM 0 HG13 ILE B 122 6.953 -4.379 2.599 1.00 35.33 H new ATOM 0 HG21 ILE B 122 9.450 -3.834 -0.136 1.00 33.33 H new ATOM 0 HG22 ILE B 122 10.869 -4.127 0.898 1.00 33.33 H new ATOM 0 HG23 ILE B 122 9.785 -5.473 0.473 1.00 33.33 H new ATOM 0 HD11 ILE B 122 5.842 -3.964 0.484 1.00 33.31 H new ATOM 0 HD12 ILE B 122 6.902 -2.601 0.916 1.00 33.31 H new ATOM 0 HD13 ILE B 122 7.417 -3.771 -0.322 1.00 33.31 H new ATOM 803 N SER B 123 11.913 -5.164 3.319 1.00 23.40 N ATOM 804 CA SER B 123 13.317 -4.843 3.641 1.00 13.44 C ATOM 805 C SER B 123 13.535 -4.471 5.130 1.00 54.31 C ATOM 806 O SER B 123 14.436 -3.698 5.463 1.00 11.04 O ATOM 807 CB SER B 123 13.878 -3.752 2.676 1.00 33.44 C ATOM 808 OG SER B 123 13.121 -2.532 2.700 1.00 32.20 O ATOM 0 H SER B 123 11.810 -6.074 2.871 1.00 23.40 H new ATOM 0 HA SER B 123 13.889 -5.757 3.484 1.00 13.44 H new ATOM 0 HB2 SER B 123 14.912 -3.536 2.944 1.00 33.44 H new ATOM 0 HB3 SER B 123 13.888 -4.146 1.660 1.00 33.44 H new ATOM 0 HG SER B 123 12.474 -2.563 3.435 1.00 32.20 H new ATOM 814 N GLY B 124 12.748 -5.067 6.017 1.00 2.41 N ATOM 815 CA GLY B 124 12.931 -4.849 7.431 1.00 2.44 C ATOM 816 C GLY B 124 12.143 -3.671 7.946 1.00 32.31 C ATOM 817 O GLY B 124 12.277 -3.287 9.108 1.00 50.11 O ATOM 0 H GLY B 124 11.984 -5.699 5.777 1.00 2.41 H new ATOM 0 HA2 GLY B 124 12.633 -5.746 7.974 1.00 2.44 H new ATOM 0 HA3 GLY B 124 13.990 -4.690 7.636 1.00 2.44 H new ATOM 821 N ARG B 125 11.327 -3.098 7.109 1.00 30.02 N ATOM 822 CA ARG B 125 10.551 -1.962 7.484 1.00 3.33 C ATOM 823 C ARG B 125 9.082 -2.292 7.258 1.00 53.20 C ATOM 824 O ARG B 125 8.748 -2.949 6.269 1.00 43.34 O ATOM 825 CB ARG B 125 10.992 -0.782 6.628 1.00 73.11 C ATOM 826 CG ARG B 125 10.419 0.533 7.050 1.00 23.03 C ATOM 827 CD ARG B 125 10.949 1.665 6.188 1.00 22.42 C ATOM 828 NE ARG B 125 12.409 1.778 6.242 1.00 75.50 N ATOM 829 CZ ARG B 125 13.145 2.547 5.426 1.00 21.50 C ATOM 830 NH1 ARG B 125 12.557 3.319 4.514 1.00 1.11 N ATOM 831 NH2 ARG B 125 14.468 2.553 5.542 1.00 52.21 N ATOM 0 H ARG B 125 11.184 -3.409 6.148 1.00 30.02 H new ATOM 0 HA ARG B 125 10.692 -1.705 8.534 1.00 3.33 H new ATOM 0 HB2 ARG B 125 12.080 -0.716 6.654 1.00 73.11 H new ATOM 0 HB3 ARG B 125 10.709 -0.973 5.593 1.00 73.11 H new ATOM 0 HG2 ARG B 125 9.332 0.498 6.981 1.00 23.03 H new ATOM 0 HG3 ARG B 125 10.666 0.722 8.095 1.00 23.03 H new ATOM 0 HD2 ARG B 125 10.638 1.506 5.155 1.00 22.42 H new ATOM 0 HD3 ARG B 125 10.503 2.605 6.514 1.00 22.42 H new ATOM 0 HE ARG B 125 12.900 1.233 6.950 1.00 75.50 H new ATOM 0 HH11 ARG B 125 11.540 3.328 4.433 1.00 1.11 H new ATOM 0 HH12 ARG B 125 13.123 3.901 3.897 1.00 1.11 H new ATOM 0 HH21 ARG B 125 14.921 1.974 6.250 1.00 52.21 H new ATOM 0 HH22 ARG B 125 15.032 3.136 4.923 1.00 52.21 H new ATOM 845 N LEU B 126 8.208 -1.850 8.143 1.00 2.12 N ATOM 846 CA LEU B 126 6.818 -2.214 8.027 1.00 12.54 C ATOM 847 C LEU B 126 6.103 -1.127 7.250 1.00 0.12 C ATOM 848 O LEU B 126 6.176 0.048 7.593 1.00 21.23 O ATOM 849 CB LEU B 126 6.149 -2.323 9.412 1.00 12.12 C ATOM 850 CG LEU B 126 5.057 -3.406 9.579 1.00 34.40 C ATOM 851 CD1 LEU B 126 4.071 -3.450 8.438 1.00 31.21 C ATOM 852 CD2 LEU B 126 5.658 -4.761 9.884 1.00 55.20 C ATOM 0 H LEU B 126 8.435 -1.249 8.935 1.00 2.12 H new ATOM 0 HA LEU B 126 6.755 -3.180 7.526 1.00 12.54 H new ATOM 0 HB2 LEU B 126 6.928 -2.510 10.151 1.00 12.12 H new ATOM 0 HB3 LEU B 126 5.707 -1.356 9.652 1.00 12.12 H new ATOM 0 HG LEU B 126 4.468 -3.112 10.448 1.00 34.40 H new ATOM 0 HD11 LEU B 126 3.335 -4.232 8.623 1.00 31.21 H new ATOM 0 HD12 LEU B 126 3.565 -2.488 8.357 1.00 31.21 H new ATOM 0 HD13 LEU B 126 4.599 -3.662 7.508 1.00 31.21 H new ATOM 0 HD21 LEU B 126 4.861 -5.496 9.995 1.00 55.20 H new ATOM 0 HD22 LEU B 126 6.316 -5.059 9.068 1.00 55.20 H new ATOM 0 HD23 LEU B 126 6.231 -4.705 10.810 1.00 55.20 H new ATOM 864 N TYR B 127 5.451 -1.516 6.218 1.00 43.41 N ATOM 865 CA TYR B 127 4.675 -0.636 5.426 1.00 33.30 C ATOM 866 C TYR B 127 3.191 -0.887 5.643 1.00 73.34 C ATOM 867 O TYR B 127 2.639 -1.865 5.183 1.00 54.13 O ATOM 868 CB TYR B 127 5.079 -0.752 3.946 1.00 11.42 C ATOM 869 CG TYR B 127 6.445 -0.172 3.653 1.00 61.15 C ATOM 870 CD1 TYR B 127 6.602 1.194 3.458 1.00 22.53 C ATOM 871 CD2 TYR B 127 7.579 -0.979 3.582 1.00 70.14 C ATOM 872 CE1 TYR B 127 7.841 1.743 3.203 1.00 24.03 C ATOM 873 CE2 TYR B 127 8.827 -0.435 3.321 1.00 10.01 C ATOM 874 CZ TYR B 127 8.949 0.928 3.133 1.00 21.42 C ATOM 875 OH TYR B 127 10.188 1.486 2.892 1.00 62.32 O ATOM 0 H TYR B 127 5.442 -2.482 5.891 1.00 43.41 H new ATOM 0 HA TYR B 127 4.872 0.391 5.735 1.00 33.30 H new ATOM 0 HB2 TYR B 127 5.067 -1.802 3.654 1.00 11.42 H new ATOM 0 HB3 TYR B 127 4.336 -0.242 3.332 1.00 11.42 H new ATOM 0 HD1 TYR B 127 5.737 1.839 3.507 1.00 22.53 H new ATOM 0 HD2 TYR B 127 7.484 -2.044 3.733 1.00 70.14 H new ATOM 0 HE1 TYR B 127 7.942 2.809 3.059 1.00 24.03 H new ATOM 0 HE2 TYR B 127 9.697 -1.072 3.265 1.00 10.01 H new ATOM 0 HH TYR B 127 10.867 0.780 2.873 1.00 62.32 H new ATOM 885 N ARG B 128 2.584 -0.031 6.414 1.00 30.33 N ATOM 886 CA ARG B 128 1.158 -0.050 6.636 1.00 11.31 C ATOM 887 C ARG B 128 0.504 0.691 5.532 1.00 72.44 C ATOM 888 O ARG B 128 1.082 1.629 4.969 1.00 43.41 O ATOM 889 CB ARG B 128 0.791 0.642 7.930 1.00 20.31 C ATOM 890 CG ARG B 128 1.063 -0.105 9.182 1.00 72.45 C ATOM 891 CD ARG B 128 0.924 0.809 10.371 1.00 33.54 C ATOM 892 NE ARG B 128 1.204 0.117 11.620 1.00 51.04 N ATOM 893 CZ ARG B 128 2.314 0.262 12.346 1.00 74.04 C ATOM 894 NH1 ARG B 128 3.330 0.978 11.877 1.00 5.42 N ATOM 895 NH2 ARG B 128 2.418 -0.350 13.514 1.00 32.12 N ATOM 0 H ARG B 128 3.069 0.713 6.916 1.00 30.33 H new ATOM 0 HA ARG B 128 0.833 -1.089 6.682 1.00 11.31 H new ATOM 0 HB2 ARG B 128 1.329 1.589 7.974 1.00 20.31 H new ATOM 0 HB3 ARG B 128 -0.272 0.880 7.899 1.00 20.31 H new ATOM 0 HG2 ARG B 128 0.370 -0.941 9.273 1.00 72.45 H new ATOM 0 HG3 ARG B 128 2.068 -0.526 9.153 1.00 72.45 H new ATOM 0 HD2 ARG B 128 1.605 1.653 10.262 1.00 33.54 H new ATOM 0 HD3 ARG B 128 -0.086 1.217 10.400 1.00 33.54 H new ATOM 0 HE ARG B 128 0.496 -0.530 11.968 1.00 51.04 H new ATOM 0 HH11 ARG B 128 3.263 1.419 10.960 1.00 5.42 H new ATOM 0 HH12 ARG B 128 4.177 1.087 12.434 1.00 5.42 H new ATOM 0 HH21 ARG B 128 1.652 -0.930 13.856 1.00 32.12 H new ATOM 0 HH22 ARG B 128 3.265 -0.242 14.073 1.00 32.12 H new ATOM 909 N LEU B 129 -0.668 0.319 5.229 1.00 43.24 N ATOM 910 CA LEU B 129 -1.380 0.959 4.199 1.00 71.10 C ATOM 911 C LEU B 129 -2.519 1.734 4.794 1.00 40.55 C ATOM 912 O LEU B 129 -3.232 1.232 5.671 1.00 55.01 O ATOM 913 CB LEU B 129 -1.889 -0.075 3.196 1.00 2.33 C ATOM 914 CG LEU B 129 -0.814 -0.982 2.588 1.00 34.32 C ATOM 915 CD1 LEU B 129 -1.403 -1.928 1.578 1.00 40.32 C ATOM 916 CD2 LEU B 129 0.291 -0.175 1.965 1.00 34.42 C ATOM 0 H LEU B 129 -1.169 -0.442 5.688 1.00 43.24 H new ATOM 0 HA LEU B 129 -0.723 1.649 3.669 1.00 71.10 H new ATOM 0 HB2 LEU B 129 -2.632 -0.701 3.690 1.00 2.33 H new ATOM 0 HB3 LEU B 129 -2.400 0.448 2.387 1.00 2.33 H new ATOM 0 HG LEU B 129 -0.391 -1.572 3.401 1.00 34.32 H new ATOM 0 HD11 LEU B 129 -0.614 -2.557 1.166 1.00 40.32 H new ATOM 0 HD12 LEU B 129 -2.152 -2.555 2.061 1.00 40.32 H new ATOM 0 HD13 LEU B 129 -1.870 -1.358 0.775 1.00 40.32 H new ATOM 0 HD21 LEU B 129 1.038 -0.847 1.542 1.00 34.42 H new ATOM 0 HD22 LEU B 129 -0.119 0.455 1.175 1.00 34.42 H new ATOM 0 HD23 LEU B 129 0.756 0.453 2.725 1.00 34.42 H new ATOM 928 N CYS B 130 -2.645 2.961 4.393 1.00 30.33 N ATOM 929 CA CYS B 130 -3.767 3.766 4.776 1.00 24.04 C ATOM 930 C CYS B 130 -4.341 4.358 3.554 1.00 62.42 C ATOM 931 O CYS B 130 -3.595 4.685 2.608 1.00 44.12 O ATOM 932 CB CYS B 130 -3.430 4.828 5.842 1.00 24.12 C ATOM 933 SG CYS B 130 -2.167 6.034 5.456 1.00 74.23 S ATOM 0 H CYS B 130 -1.973 3.435 3.790 1.00 30.33 H new ATOM 0 HA CYS B 130 -4.505 3.129 5.264 1.00 24.04 H new ATOM 0 HB2 CYS B 130 -4.347 5.368 6.077 1.00 24.12 H new ATOM 0 HB3 CYS B 130 -3.127 4.306 6.749 1.00 24.12 H new ATOM 938 N CYS B 131 -5.623 4.463 3.504 1.00 4.43 N ATOM 939 CA CYS B 131 -6.226 4.917 2.321 1.00 32.13 C ATOM 940 C CYS B 131 -7.348 5.873 2.642 1.00 55.41 C ATOM 941 O CYS B 131 -7.802 5.954 3.789 1.00 74.40 O ATOM 942 CB CYS B 131 -6.722 3.709 1.529 1.00 22.31 C ATOM 943 SG CYS B 131 -7.078 4.044 -0.208 1.00 50.41 S ATOM 0 H CYS B 131 -6.262 4.240 4.267 1.00 4.43 H new ATOM 0 HA CYS B 131 -5.503 5.461 1.713 1.00 32.13 H new ATOM 0 HB2 CYS B 131 -5.972 2.920 1.587 1.00 22.31 H new ATOM 0 HB3 CYS B 131 -7.625 3.326 2.004 1.00 22.31 H new ATOM 948 N ARG B 132 -7.761 6.602 1.656 1.00 72.14 N ATOM 949 CA ARG B 132 -8.804 7.572 1.760 1.00 62.34 C ATOM 950 C ARG B 132 -9.733 7.460 0.566 1.00 23.14 C ATOM 951 O ARG B 132 -10.888 7.006 0.754 1.00 36.01 O ATOM 952 CB ARG B 132 -8.232 8.989 1.924 1.00 12.41 C ATOM 953 CG ARG B 132 -7.147 9.324 0.925 1.00 14.12 C ATOM 954 CD ARG B 132 -6.682 10.753 1.028 1.00 42.31 C ATOM 955 NE ARG B 132 -7.721 11.681 0.599 1.00 54.21 N ATOM 956 CZ ARG B 132 -7.496 12.895 0.105 1.00 65.44 C ATOM 957 NH1 ARG B 132 -6.264 13.389 0.075 1.00 71.14 N ATOM 958 NH2 ARG B 132 -8.507 13.617 -0.346 1.00 30.11 N ATOM 959 OXT ARG B 132 -9.307 7.762 -0.573 1.00 36.01 O ATOM 0 H ARG B 132 -7.365 6.536 0.718 1.00 72.14 H new ATOM 0 HA ARG B 132 -9.388 7.371 2.658 1.00 62.34 H new ATOM 0 HB2 ARG B 132 -9.041 9.712 1.825 1.00 12.41 H new ATOM 0 HB3 ARG B 132 -7.831 9.096 2.932 1.00 12.41 H new ATOM 0 HG2 ARG B 132 -6.298 8.658 1.080 1.00 14.12 H new ATOM 0 HG3 ARG B 132 -7.518 9.139 -0.083 1.00 14.12 H new ATOM 0 HD2 ARG B 132 -6.399 10.972 2.057 1.00 42.31 H new ATOM 0 HD3 ARG B 132 -5.791 10.893 0.415 1.00 42.31 H new ATOM 0 HE ARG B 132 -8.691 11.377 0.684 1.00 54.21 H new ATOM 0 HH11 ARG B 132 -5.484 12.837 0.432 1.00 71.14 H new ATOM 0 HH12 ARG B 132 -6.097 14.321 -0.305 1.00 71.14 H new ATOM 0 HH21 ARG B 132 -9.455 13.243 -0.314 1.00 30.11 H new ATOM 0 HH22 ARG B 132 -8.339 14.549 -0.726 1.00 30.11 H new