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 -113:sc= 0.0487 USER MOD Set 1.2: A 15 SER OG : rot 140:sc= 0.119 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= -1.17 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0144 USER MOD Single : A 17 SER OG : rot 157:sc= 1.43 USER MOD Single : A 23 SER OG : rot 9:sc= 1.07 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.174 USER MOD Single : B 102 THR OG1 : rot 180:sc= 0 USER MOD Single : B 104 TYR OH : rot 180:sc= -1.76! USER MOD Single : B 107 THR OG1 : rot 180:sc= 0 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 153:sc= 1.41 USER MOD Single : B 123 SER OG : rot 13:sc= 0.965 USER MOD Single : B 127 TYR OH : rot 180:sc= -0.0691 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.603 -1.579 5.040 1.00 12.14 N ATOM 2 CA ALA A 1 -10.789 -1.383 3.844 1.00 52.03 C ATOM 3 C ALA A 1 -9.726 -2.446 3.786 1.00 42.31 C ATOM 4 O ALA A 1 -8.949 -2.594 4.724 1.00 2.45 O ATOM 5 CB ALA A 1 -10.142 0.002 3.853 1.00 44.01 C ATOM 0 H1 ALA A 1 -12.339 -0.846 5.083 1.00 12.14 H new ATOM 0 H2 ALA A 1 -12.051 -2.517 5.005 1.00 12.14 H new ATOM 0 H3 ALA A 1 -11.000 -1.514 5.885 1.00 12.14 H new ATOM 0 HA ALA A 1 -11.429 -1.456 2.965 1.00 52.03 H new ATOM 0 HB1 ALA A 1 -9.540 0.128 2.953 1.00 44.01 H new ATOM 0 HB2 ALA A 1 -10.919 0.766 3.880 1.00 44.01 H new ATOM 0 HB3 ALA A 1 -9.506 0.101 4.732 1.00 44.01 H new ATOM 13 N THR A 2 -9.698 -3.213 2.733 1.00 62.52 N ATOM 14 CA THR A 2 -8.664 -4.183 2.583 1.00 45.03 C ATOM 15 C THR A 2 -7.784 -3.768 1.429 1.00 45.51 C ATOM 16 O THR A 2 -8.196 -3.821 0.272 1.00 21.23 O ATOM 17 CB THR A 2 -9.270 -5.563 2.289 1.00 73.32 C ATOM 18 OG1 THR A 2 -10.255 -5.867 3.291 1.00 52.31 O ATOM 19 CG2 THR A 2 -8.187 -6.639 2.301 1.00 5.13 C ATOM 0 H THR A 2 -10.377 -3.182 1.973 1.00 62.52 H new ATOM 0 HA THR A 2 -8.083 -4.244 3.503 1.00 45.03 H new ATOM 0 HB THR A 2 -9.731 -5.544 1.302 1.00 73.32 H new ATOM 0 HG1 THR A 2 -10.647 -6.746 3.108 1.00 52.31 H new ATOM 0 HG21 THR A 2 -8.636 -7.610 2.091 1.00 5.13 H new ATOM 0 HG22 THR A 2 -7.440 -6.412 1.540 1.00 5.13 H new ATOM 0 HG23 THR A 2 -7.710 -6.664 3.281 1.00 5.13 H new ATOM 27 N CYS A 3 -6.590 -3.382 1.729 1.00 54.33 N ATOM 28 CA CYS A 3 -5.670 -2.955 0.719 1.00 41.35 C ATOM 29 C CYS A 3 -4.448 -3.841 0.837 1.00 41.31 C ATOM 30 O CYS A 3 -4.243 -4.460 1.878 1.00 11.33 O ATOM 31 CB CYS A 3 -5.248 -1.478 0.924 1.00 61.32 C ATOM 32 SG CYS A 3 -6.577 -0.171 1.041 1.00 10.52 S ATOM 0 H CYS A 3 -6.220 -3.352 2.679 1.00 54.33 H new ATOM 0 HA CYS A 3 -6.138 -3.030 -0.263 1.00 41.35 H new ATOM 0 HB2 CYS A 3 -4.654 -1.428 1.837 1.00 61.32 H new ATOM 0 HB3 CYS A 3 -4.589 -1.206 0.100 1.00 61.32 H new ATOM 37 N TYR A 4 -3.644 -3.902 -0.189 1.00 4.13 N ATOM 38 CA TYR A 4 -2.464 -4.734 -0.168 1.00 74.23 C ATOM 39 C TYR A 4 -1.418 -4.204 -1.112 1.00 3.31 C ATOM 40 O TYR A 4 -1.743 -3.517 -2.097 1.00 72.04 O ATOM 41 CB TYR A 4 -2.798 -6.218 -0.438 1.00 3.12 C ATOM 42 CG TYR A 4 -3.622 -6.468 -1.675 1.00 54.54 C ATOM 43 CD1 TYR A 4 -3.027 -6.632 -2.915 1.00 64.15 C ATOM 44 CD2 TYR A 4 -5.004 -6.552 -1.592 1.00 52.13 C ATOM 45 CE1 TYR A 4 -3.785 -6.870 -4.036 1.00 0.32 C ATOM 46 CE2 TYR A 4 -5.771 -6.789 -2.702 1.00 5.42 C ATOM 47 CZ TYR A 4 -5.164 -6.948 -3.926 1.00 33.14 C ATOM 48 OH TYR A 4 -5.931 -7.193 -5.040 1.00 65.22 O ATOM 0 H TYR A 4 -3.783 -3.384 -1.057 1.00 4.13 H new ATOM 0 HA TYR A 4 -2.047 -4.694 0.838 1.00 74.23 H new ATOM 0 HB2 TYR A 4 -1.865 -6.776 -0.522 1.00 3.12 H new ATOM 0 HB3 TYR A 4 -3.332 -6.618 0.424 1.00 3.12 H new ATOM 0 HD1 TYR A 4 -1.952 -6.572 -3.002 1.00 64.15 H new ATOM 0 HD2 TYR A 4 -5.485 -6.428 -0.633 1.00 52.13 H new ATOM 0 HE1 TYR A 4 -3.309 -6.996 -4.997 1.00 0.32 H new ATOM 0 HE2 TYR A 4 -6.846 -6.851 -2.617 1.00 5.42 H new ATOM 0 HH TYR A 4 -6.877 -7.217 -4.787 1.00 65.22 H new ATOM 58 N CYS A 5 -0.189 -4.506 -0.810 1.00 54.12 N ATOM 59 CA CYS A 5 0.929 -4.024 -1.564 1.00 24.34 C ATOM 60 C CYS A 5 1.306 -5.065 -2.618 1.00 25.31 C ATOM 61 O CYS A 5 1.847 -6.130 -2.287 1.00 20.11 O ATOM 62 CB CYS A 5 2.105 -3.786 -0.608 1.00 21.20 C ATOM 63 SG CYS A 5 1.656 -2.828 0.871 1.00 2.25 S ATOM 0 H CYS A 5 0.067 -5.102 -0.023 1.00 54.12 H new ATOM 0 HA CYS A 5 0.677 -3.088 -2.063 1.00 24.34 H new ATOM 0 HB2 CYS A 5 2.511 -4.749 -0.298 1.00 21.20 H new ATOM 0 HB3 CYS A 5 2.898 -3.263 -1.143 1.00 21.20 H new ATOM 68 N ARG A 6 0.988 -4.775 -3.866 1.00 33.41 N ATOM 69 CA ARG A 6 1.254 -5.688 -4.973 1.00 54.24 C ATOM 70 C ARG A 6 2.509 -5.284 -5.723 1.00 35.51 C ATOM 71 O ARG A 6 2.808 -4.106 -5.847 1.00 4.05 O ATOM 72 CB ARG A 6 0.066 -5.753 -5.944 1.00 2.54 C ATOM 73 CG ARG A 6 -0.474 -4.392 -6.316 1.00 41.51 C ATOM 74 CD ARG A 6 -1.402 -4.432 -7.496 1.00 3.42 C ATOM 75 NE ARG A 6 -2.081 -3.135 -7.720 1.00 51.05 N ATOM 76 CZ ARG A 6 -2.380 -2.612 -8.924 1.00 51.32 C ATOM 77 NH1 ARG A 6 -1.795 -3.072 -10.010 1.00 14.13 N ATOM 78 NH2 ARG A 6 -3.194 -1.576 -9.018 1.00 64.11 N ATOM 0 H ARG A 6 0.539 -3.903 -4.145 1.00 33.41 H new ATOM 0 HA ARG A 6 1.404 -6.679 -4.544 1.00 54.24 H new ATOM 0 HB2 ARG A 6 0.374 -6.275 -6.850 1.00 2.54 H new ATOM 0 HB3 ARG A 6 -0.732 -6.342 -5.493 1.00 2.54 H new ATOM 0 HG2 ARG A 6 -1.001 -3.970 -5.460 1.00 41.51 H new ATOM 0 HG3 ARG A 6 0.359 -3.725 -6.538 1.00 41.51 H new ATOM 0 HD2 ARG A 6 -0.839 -4.704 -8.389 1.00 3.42 H new ATOM 0 HD3 ARG A 6 -2.150 -5.209 -7.341 1.00 3.42 H new ATOM 0 HE ARG A 6 -2.343 -2.594 -6.896 1.00 51.05 H new ATOM 0 HH11 ARG A 6 -1.113 -3.827 -9.941 1.00 14.13 H new ATOM 0 HH12 ARG A 6 -2.024 -2.673 -10.920 1.00 14.13 H new ATOM 0 HH21 ARG A 6 -3.600 -1.168 -8.176 1.00 64.11 H new ATOM 0 HH22 ARG A 6 -3.417 -1.184 -9.933 1.00 64.11 H new ATOM 92 N THR A 7 3.209 -6.254 -6.251 1.00 41.34 N ATOM 93 CA THR A 7 4.452 -6.023 -6.963 1.00 21.12 C ATOM 94 C THR A 7 4.207 -5.799 -8.454 1.00 31.04 C ATOM 95 O THR A 7 5.150 -5.675 -9.253 1.00 34.45 O ATOM 96 CB THR A 7 5.381 -7.228 -6.768 1.00 34.20 C ATOM 97 OG1 THR A 7 4.678 -8.426 -7.124 1.00 65.41 O ATOM 98 CG2 THR A 7 5.818 -7.328 -5.326 1.00 71.42 C ATOM 0 H THR A 7 2.936 -7.236 -6.202 1.00 41.34 H new ATOM 0 HA THR A 7 4.916 -5.123 -6.559 1.00 21.12 H new ATOM 0 HB THR A 7 6.260 -7.101 -7.400 1.00 34.20 H new ATOM 0 HG1 THR A 7 5.268 -9.199 -7.003 1.00 65.41 H new ATOM 0 HG21 THR A 7 6.477 -8.188 -5.204 1.00 71.42 H new ATOM 0 HG22 THR A 7 6.351 -6.420 -5.043 1.00 71.42 H new ATOM 0 HG23 THR A 7 4.942 -7.448 -4.688 1.00 71.42 H new ATOM 106 N GLY A 8 2.952 -5.736 -8.821 1.00 23.23 N ATOM 107 CA GLY A 8 2.579 -5.574 -10.186 1.00 33.52 C ATOM 108 C GLY A 8 1.107 -5.371 -10.299 1.00 64.55 C ATOM 109 O GLY A 8 0.594 -4.342 -9.883 1.00 53.50 O ATOM 0 H GLY A 8 2.166 -5.797 -8.174 1.00 23.23 H new ATOM 0 HA2 GLY A 8 3.105 -4.721 -10.615 1.00 33.52 H new ATOM 0 HA3 GLY A 8 2.877 -6.453 -10.758 1.00 33.52 H new ATOM 113 N ARG A 9 0.417 -6.349 -10.803 1.00 10.34 N ATOM 114 CA ARG A 9 -1.018 -6.250 -10.977 1.00 53.35 C ATOM 115 C ARG A 9 -1.769 -6.990 -9.861 1.00 65.14 C ATOM 116 O ARG A 9 -1.181 -7.733 -9.090 1.00 23.44 O ATOM 117 CB ARG A 9 -1.445 -6.823 -12.330 1.00 63.24 C ATOM 118 CG ARG A 9 -1.023 -8.264 -12.518 1.00 32.20 C ATOM 119 CD ARG A 9 -1.561 -8.873 -13.793 1.00 53.41 C ATOM 120 NE ARG A 9 -1.051 -10.233 -13.955 1.00 13.41 N ATOM 121 CZ ARG A 9 -1.751 -11.309 -14.322 1.00 24.20 C ATOM 122 NH1 ARG A 9 -3.066 -11.228 -14.552 1.00 50.41 N ATOM 123 NH2 ARG A 9 -1.127 -12.477 -14.432 1.00 73.01 N ATOM 0 H ARG A 9 0.820 -7.236 -11.106 1.00 10.34 H new ATOM 0 HA ARG A 9 -1.272 -5.191 -10.934 1.00 53.35 H new ATOM 0 HB2 ARG A 9 -2.529 -6.752 -12.424 1.00 63.24 H new ATOM 0 HB3 ARG A 9 -1.016 -6.217 -13.128 1.00 63.24 H new ATOM 0 HG2 ARG A 9 0.066 -8.321 -12.525 1.00 32.20 H new ATOM 0 HG3 ARG A 9 -1.367 -8.852 -11.667 1.00 32.20 H new ATOM 0 HD2 ARG A 9 -2.651 -8.886 -13.767 1.00 53.41 H new ATOM 0 HD3 ARG A 9 -1.269 -8.263 -14.648 1.00 53.41 H new ATOM 0 HE ARG A 9 -0.058 -10.375 -13.769 1.00 13.41 H new ATOM 0 HH11 ARG A 9 -3.548 -10.335 -14.448 1.00 50.41 H new ATOM 0 HH12 ARG A 9 -3.587 -12.059 -14.832 1.00 50.41 H new ATOM 0 HH21 ARG A 9 -0.128 -12.542 -14.237 1.00 73.01 H new ATOM 0 HH22 ARG A 9 -1.647 -13.309 -14.711 1.00 73.01 H new ATOM 137 N CYS A 10 -3.054 -6.748 -9.788 1.00 23.45 N ATOM 138 CA CYS A 10 -3.958 -7.456 -8.894 1.00 53.33 C ATOM 139 C CYS A 10 -5.200 -7.786 -9.680 1.00 24.01 C ATOM 140 O CYS A 10 -5.369 -7.246 -10.788 1.00 63.35 O ATOM 141 CB CYS A 10 -4.283 -6.648 -7.623 1.00 30.40 C ATOM 142 SG CYS A 10 -4.889 -4.966 -7.883 1.00 51.00 S ATOM 0 H CYS A 10 -3.518 -6.040 -10.357 1.00 23.45 H new ATOM 0 HA CYS A 10 -3.481 -8.368 -8.536 1.00 53.33 H new ATOM 0 HB2 CYS A 10 -5.030 -7.197 -7.049 1.00 30.40 H new ATOM 0 HB3 CYS A 10 -3.384 -6.597 -7.009 1.00 30.40 H new ATOM 147 N ALA A 11 -6.064 -8.654 -9.167 1.00 64.12 N ATOM 148 CA ALA A 11 -7.249 -9.067 -9.908 1.00 44.13 C ATOM 149 C ALA A 11 -8.315 -7.980 -9.959 1.00 63.23 C ATOM 150 O ALA A 11 -9.337 -8.049 -9.262 1.00 24.41 O ATOM 151 CB ALA A 11 -7.815 -10.380 -9.391 1.00 72.51 C ATOM 0 H ALA A 11 -5.967 -9.083 -8.247 1.00 64.12 H new ATOM 0 HA ALA A 11 -6.923 -9.235 -10.934 1.00 44.13 H new ATOM 0 HB1 ALA A 11 -8.697 -10.650 -9.972 1.00 72.51 H new ATOM 0 HB2 ALA A 11 -7.063 -11.163 -9.488 1.00 72.51 H new ATOM 0 HB3 ALA A 11 -8.091 -10.269 -8.342 1.00 72.51 H new ATOM 157 N THR A 12 -8.026 -6.953 -10.746 1.00 41.21 N ATOM 158 CA THR A 12 -8.891 -5.824 -10.975 1.00 14.23 C ATOM 159 C THR A 12 -8.210 -4.791 -11.911 1.00 3.12 C ATOM 160 O THR A 12 -8.688 -4.554 -13.011 1.00 23.23 O ATOM 161 CB THR A 12 -9.402 -5.149 -9.629 1.00 2.25 C ATOM 162 OG1 THR A 12 -10.163 -3.952 -9.888 1.00 63.15 O ATOM 163 CG2 THR A 12 -8.265 -4.838 -8.656 1.00 14.32 C ATOM 0 H THR A 12 -7.146 -6.889 -11.258 1.00 41.21 H new ATOM 0 HA THR A 12 -9.782 -6.205 -11.474 1.00 14.23 H new ATOM 0 HB THR A 12 -10.052 -5.886 -9.158 1.00 2.25 H new ATOM 0 HG1 THR A 12 -9.674 -3.174 -9.549 1.00 63.15 H new ATOM 0 HG21 THR A 12 -8.672 -4.379 -7.755 1.00 14.32 H new ATOM 0 HG22 THR A 12 -7.750 -5.761 -8.391 1.00 14.32 H new ATOM 0 HG23 THR A 12 -7.561 -4.152 -9.127 1.00 14.32 H new ATOM 171 N ARG A 13 -7.054 -4.242 -11.477 1.00 61.34 N ATOM 172 CA ARG A 13 -6.353 -3.127 -12.170 1.00 75.33 C ATOM 173 C ARG A 13 -7.231 -1.867 -12.220 1.00 32.24 C ATOM 174 O ARG A 13 -8.380 -1.893 -11.761 1.00 44.21 O ATOM 175 CB ARG A 13 -5.781 -3.455 -13.577 1.00 33.10 C ATOM 176 CG ARG A 13 -4.633 -4.466 -13.618 1.00 11.12 C ATOM 177 CD ARG A 13 -5.111 -5.895 -13.496 1.00 72.53 C ATOM 178 NE ARG A 13 -5.925 -6.282 -14.648 1.00 72.04 N ATOM 179 CZ ARG A 13 -6.528 -7.456 -14.816 1.00 70.13 C ATOM 180 NH1 ARG A 13 -6.387 -8.422 -13.913 1.00 72.13 N ATOM 181 NH2 ARG A 13 -7.244 -7.678 -15.912 1.00 53.05 N ATOM 0 H ARG A 13 -6.575 -4.558 -10.633 1.00 61.34 H new ATOM 0 HA ARG A 13 -5.473 -2.944 -11.553 1.00 75.33 H new ATOM 0 HB2 ARG A 13 -6.593 -3.833 -14.198 1.00 33.10 H new ATOM 0 HB3 ARG A 13 -5.437 -2.526 -14.032 1.00 33.10 H new ATOM 0 HG2 ARG A 13 -4.084 -4.349 -14.552 1.00 11.12 H new ATOM 0 HG3 ARG A 13 -3.935 -4.250 -12.809 1.00 11.12 H new ATOM 0 HD2 ARG A 13 -4.253 -6.562 -13.413 1.00 72.53 H new ATOM 0 HD3 ARG A 13 -5.693 -6.009 -12.582 1.00 72.53 H new ATOM 0 HE ARG A 13 -6.041 -5.590 -15.389 1.00 72.04 H new ATOM 0 HH11 ARG A 13 -5.813 -8.266 -13.084 1.00 72.13 H new ATOM 0 HH12 ARG A 13 -6.853 -9.319 -14.049 1.00 72.13 H new ATOM 0 HH21 ARG A 13 -7.330 -6.950 -16.621 1.00 53.05 H new ATOM 0 HH22 ARG A 13 -7.708 -8.577 -16.045 1.00 53.05 H new ATOM 195 N GLU A 14 -6.676 -0.752 -12.739 1.00 31.41 N ATOM 196 CA GLU A 14 -7.371 0.573 -12.812 1.00 43.14 C ATOM 197 C GLU A 14 -7.568 1.201 -11.416 1.00 31.31 C ATOM 198 O GLU A 14 -7.514 2.419 -11.249 1.00 54.12 O ATOM 199 CB GLU A 14 -8.723 0.519 -13.573 1.00 75.54 C ATOM 200 CG GLU A 14 -8.654 0.265 -15.092 1.00 73.02 C ATOM 201 CD GLU A 14 -8.030 -1.050 -15.497 1.00 60.24 C ATOM 202 OE1 GLU A 14 -8.707 -2.096 -15.425 1.00 4.32 O ATOM 203 OE2 GLU A 14 -6.855 -1.049 -15.917 1.00 14.34 O ATOM 0 H GLU A 14 -5.731 -0.734 -13.123 1.00 31.41 H new ATOM 0 HA GLU A 14 -6.704 1.213 -13.390 1.00 43.14 H new ATOM 0 HB2 GLU A 14 -9.334 -0.264 -13.125 1.00 75.54 H new ATOM 0 HB3 GLU A 14 -9.243 1.463 -13.409 1.00 75.54 H new ATOM 0 HG2 GLU A 14 -9.665 0.309 -15.498 1.00 73.02 H new ATOM 0 HG3 GLU A 14 -8.089 1.074 -15.554 1.00 73.02 H new ATOM 210 N SER A 15 -7.770 0.361 -10.438 1.00 15.43 N ATOM 211 CA SER A 15 -7.984 0.726 -9.067 1.00 64.23 C ATOM 212 C SER A 15 -6.649 0.915 -8.324 1.00 75.33 C ATOM 213 O SER A 15 -6.554 0.683 -7.112 1.00 2.13 O ATOM 214 CB SER A 15 -8.808 -0.389 -8.436 1.00 12.04 C ATOM 215 OG SER A 15 -8.207 -1.653 -8.690 1.00 53.15 O ATOM 0 H SER A 15 -7.791 -0.648 -10.585 1.00 15.43 H new ATOM 0 HA SER A 15 -8.509 1.679 -9.002 1.00 64.23 H new ATOM 0 HB2 SER A 15 -8.889 -0.227 -7.361 1.00 12.04 H new ATOM 0 HB3 SER A 15 -9.821 -0.373 -8.838 1.00 12.04 H new ATOM 0 HG SER A 15 -8.271 -2.213 -7.888 1.00 53.15 H new ATOM 221 N LEU A 16 -5.636 1.372 -9.041 1.00 23.35 N ATOM 222 CA LEU A 16 -4.356 1.636 -8.442 1.00 3.23 C ATOM 223 C LEU A 16 -4.495 2.961 -7.728 1.00 41.41 C ATOM 224 O LEU A 16 -4.752 3.997 -8.346 1.00 33.42 O ATOM 225 CB LEU A 16 -3.253 1.649 -9.538 1.00 22.44 C ATOM 226 CG LEU A 16 -1.756 1.759 -9.146 1.00 35.32 C ATOM 227 CD1 LEU A 16 -0.919 1.659 -10.403 1.00 74.30 C ATOM 228 CD2 LEU A 16 -1.463 3.074 -8.480 1.00 43.41 C ATOM 0 H LEU A 16 -5.684 1.566 -10.041 1.00 23.35 H new ATOM 0 HA LEU A 16 -4.057 0.867 -7.730 1.00 3.23 H new ATOM 0 HB2 LEU A 16 -3.367 0.735 -10.120 1.00 22.44 H new ATOM 0 HB3 LEU A 16 -3.473 2.482 -10.206 1.00 22.44 H new ATOM 0 HG LEU A 16 -1.520 0.955 -8.449 1.00 35.32 H new ATOM 0 HD11 LEU A 16 0.137 1.735 -10.144 1.00 74.30 H new ATOM 0 HD12 LEU A 16 -1.106 0.701 -10.889 1.00 74.30 H new ATOM 0 HD13 LEU A 16 -1.185 2.469 -11.082 1.00 74.30 H new ATOM 0 HD21 LEU A 16 -0.406 3.121 -8.217 1.00 43.41 H new ATOM 0 HD22 LEU A 16 -1.704 3.889 -9.162 1.00 43.41 H new ATOM 0 HD23 LEU A 16 -2.066 3.167 -7.577 1.00 43.41 H new ATOM 240 N SER A 17 -4.337 2.907 -6.457 1.00 55.53 N ATOM 241 CA SER A 17 -4.588 4.028 -5.607 1.00 12.21 C ATOM 242 C SER A 17 -3.312 4.601 -5.026 1.00 1.13 C ATOM 243 O SER A 17 -3.335 5.632 -4.345 1.00 53.03 O ATOM 244 CB SER A 17 -5.527 3.576 -4.508 1.00 55.44 C ATOM 245 OG SER A 17 -5.015 2.424 -3.843 1.00 31.53 O ATOM 0 H SER A 17 -4.024 2.072 -5.962 1.00 55.53 H new ATOM 0 HA SER A 17 -5.041 4.829 -6.192 1.00 12.21 H new ATOM 0 HB2 SER A 17 -5.667 4.383 -3.789 1.00 55.44 H new ATOM 0 HB3 SER A 17 -6.506 3.352 -4.931 1.00 55.44 H new ATOM 0 HG SER A 17 -5.399 2.368 -2.943 1.00 31.53 H new ATOM 251 N GLY A 18 -2.215 3.931 -5.263 1.00 52.04 N ATOM 252 CA GLY A 18 -0.968 4.399 -4.763 1.00 34.24 C ATOM 253 C GLY A 18 0.172 3.553 -5.225 1.00 31.03 C ATOM 254 O GLY A 18 -0.042 2.434 -5.705 1.00 22.14 O ATOM 0 H GLY A 18 -2.169 3.064 -5.798 1.00 52.04 H new ATOM 0 HA2 GLY A 18 -0.811 5.428 -5.087 1.00 34.24 H new ATOM 0 HA3 GLY A 18 -0.995 4.408 -3.673 1.00 34.24 H new ATOM 258 N VAL A 19 1.365 4.077 -5.103 1.00 35.54 N ATOM 259 CA VAL A 19 2.585 3.369 -5.451 1.00 52.21 C ATOM 260 C VAL A 19 3.687 3.676 -4.472 1.00 43.34 C ATOM 261 O VAL A 19 3.779 4.795 -3.931 1.00 24.44 O ATOM 262 CB VAL A 19 3.121 3.671 -6.888 1.00 2.33 C ATOM 263 CG1 VAL A 19 2.287 3.018 -7.951 1.00 5.03 C ATOM 264 CG2 VAL A 19 3.176 5.164 -7.131 1.00 23.23 C ATOM 0 H VAL A 19 1.526 5.022 -4.754 1.00 35.54 H new ATOM 0 HA VAL A 19 2.305 2.316 -5.416 1.00 52.21 H new ATOM 0 HB VAL A 19 4.126 3.254 -6.947 1.00 2.33 H new ATOM 0 HG11 VAL A 19 2.697 3.256 -8.932 1.00 5.03 H new ATOM 0 HG12 VAL A 19 2.294 1.938 -7.807 1.00 5.03 H new ATOM 0 HG13 VAL A 19 1.263 3.386 -7.887 1.00 5.03 H new ATOM 0 HG21 VAL A 19 3.551 5.355 -8.136 1.00 23.23 H new ATOM 0 HG22 VAL A 19 2.176 5.586 -7.031 1.00 23.23 H new ATOM 0 HG23 VAL A 19 3.840 5.627 -6.401 1.00 23.23 H new ATOM 274 N CYS A 20 4.481 2.705 -4.230 1.00 24.41 N ATOM 275 CA CYS A 20 5.643 2.824 -3.412 1.00 13.43 C ATOM 276 C CYS A 20 6.732 1.937 -3.963 1.00 4.35 C ATOM 277 O CYS A 20 6.544 0.751 -4.119 1.00 74.25 O ATOM 278 CB CYS A 20 5.321 2.496 -1.934 1.00 12.52 C ATOM 279 SG CYS A 20 4.372 0.974 -1.646 1.00 42.15 S ATOM 0 H CYS A 20 4.342 1.767 -4.606 1.00 24.41 H new ATOM 0 HA CYS A 20 5.995 3.856 -3.431 1.00 13.43 H new ATOM 0 HB2 CYS A 20 6.260 2.425 -1.385 1.00 12.52 H new ATOM 0 HB3 CYS A 20 4.766 3.333 -1.509 1.00 12.52 H new ATOM 284 N GLU A 21 7.853 2.500 -4.299 1.00 62.22 N ATOM 285 CA GLU A 21 8.917 1.696 -4.807 1.00 63.31 C ATOM 286 C GLU A 21 9.863 1.407 -3.677 1.00 34.44 C ATOM 287 O GLU A 21 10.545 2.300 -3.161 1.00 13.43 O ATOM 288 CB GLU A 21 9.624 2.362 -5.984 1.00 4.13 C ATOM 289 CG GLU A 21 10.712 1.494 -6.595 1.00 24.33 C ATOM 290 CD GLU A 21 11.419 2.147 -7.752 1.00 0.43 C ATOM 291 OE1 GLU A 21 12.166 3.117 -7.534 1.00 60.32 O ATOM 292 OE2 GLU A 21 11.275 1.673 -8.905 1.00 62.43 O ATOM 0 H GLU A 21 8.051 3.498 -4.231 1.00 62.22 H new ATOM 0 HA GLU A 21 8.515 0.761 -5.197 1.00 63.31 H new ATOM 0 HB2 GLU A 21 8.889 2.606 -6.751 1.00 4.13 H new ATOM 0 HB3 GLU A 21 10.062 3.303 -5.652 1.00 4.13 H new ATOM 0 HG2 GLU A 21 11.443 1.246 -5.826 1.00 24.33 H new ATOM 0 HG3 GLU A 21 10.272 0.555 -6.931 1.00 24.33 H new ATOM 299 N ILE A 22 9.881 0.170 -3.273 1.00 24.23 N ATOM 300 CA ILE A 22 10.613 -0.248 -2.115 1.00 64.13 C ATOM 301 C ILE A 22 11.580 -1.338 -2.525 1.00 40.33 C ATOM 302 O ILE A 22 11.205 -2.248 -3.261 1.00 61.34 O ATOM 303 CB ILE A 22 9.638 -0.803 -1.058 1.00 14.33 C ATOM 304 CG1 ILE A 22 8.485 0.188 -0.853 1.00 44.10 C ATOM 305 CG2 ILE A 22 10.375 -1.030 0.248 1.00 72.13 C ATOM 306 CD1 ILE A 22 7.370 -0.337 -0.008 1.00 71.43 C ATOM 0 H ILE A 22 9.382 -0.585 -3.744 1.00 24.23 H new ATOM 0 HA ILE A 22 11.155 0.598 -1.693 1.00 64.13 H new ATOM 0 HB ILE A 22 9.231 -1.754 -1.401 1.00 14.33 H new ATOM 0 HG12 ILE A 22 8.878 1.095 -0.394 1.00 44.10 H new ATOM 0 HG13 ILE A 22 8.086 0.471 -1.827 1.00 44.10 H new ATOM 0 HG21 ILE A 22 9.683 -1.422 0.993 1.00 72.13 H new ATOM 0 HG22 ILE A 22 11.182 -1.745 0.091 1.00 72.13 H new ATOM 0 HG23 ILE A 22 10.790 -0.086 0.600 1.00 72.13 H new ATOM 0 HD11 ILE A 22 6.596 0.425 0.088 1.00 71.43 H new ATOM 0 HD12 ILE A 22 6.948 -1.227 -0.475 1.00 71.43 H new ATOM 0 HD13 ILE A 22 7.752 -0.592 0.981 1.00 71.43 H new ATOM 318 N SER A 23 12.810 -1.241 -2.053 1.00 52.04 N ATOM 319 CA SER A 23 13.919 -2.165 -2.387 1.00 73.33 C ATOM 320 C SER A 23 14.096 -2.313 -3.921 1.00 4.20 C ATOM 321 O SER A 23 14.561 -3.339 -4.424 1.00 65.23 O ATOM 322 CB SER A 23 13.730 -3.551 -1.683 1.00 12.44 C ATOM 323 OG SER A 23 12.501 -4.197 -2.041 1.00 43.12 O ATOM 0 H SER A 23 13.090 -0.502 -1.408 1.00 52.04 H new ATOM 0 HA SER A 23 14.841 -1.729 -2.004 1.00 73.33 H new ATOM 0 HB2 SER A 23 14.565 -4.201 -1.943 1.00 12.44 H new ATOM 0 HB3 SER A 23 13.759 -3.411 -0.602 1.00 12.44 H new ATOM 0 HG SER A 23 12.074 -3.705 -2.773 1.00 43.12 H new ATOM 329 N GLY A 24 13.791 -1.232 -4.644 1.00 51.41 N ATOM 330 CA GLY A 24 13.912 -1.231 -6.094 1.00 34.44 C ATOM 331 C GLY A 24 12.752 -1.937 -6.796 1.00 35.44 C ATOM 332 O GLY A 24 12.737 -2.055 -8.022 1.00 1.30 O ATOM 0 H GLY A 24 13.460 -0.353 -4.246 1.00 51.41 H new ATOM 0 HA2 GLY A 24 13.969 -0.201 -6.447 1.00 34.44 H new ATOM 0 HA3 GLY A 24 14.847 -1.716 -6.374 1.00 34.44 H new ATOM 336 N ARG A 25 11.796 -2.402 -6.033 1.00 2.14 N ATOM 337 CA ARG A 25 10.649 -3.092 -6.560 1.00 62.42 C ATOM 338 C ARG A 25 9.446 -2.166 -6.434 1.00 0.14 C ATOM 339 O ARG A 25 9.334 -1.446 -5.447 1.00 24.21 O ATOM 340 CB ARG A 25 10.439 -4.362 -5.746 1.00 24.25 C ATOM 341 CG ARG A 25 9.355 -5.265 -6.260 1.00 73.44 C ATOM 342 CD ARG A 25 9.243 -6.517 -5.409 1.00 44.31 C ATOM 343 NE ARG A 25 10.504 -7.264 -5.353 1.00 42.45 N ATOM 344 CZ ARG A 25 10.759 -8.275 -4.516 1.00 22.22 C ATOM 345 NH1 ARG A 25 9.813 -8.740 -3.721 1.00 22.12 N ATOM 346 NH2 ARG A 25 11.958 -8.841 -4.500 1.00 71.21 N ATOM 0 H ARG A 25 11.793 -2.311 -5.017 1.00 2.14 H new ATOM 0 HA ARG A 25 10.788 -3.362 -7.607 1.00 62.42 H new ATOM 0 HB2 ARG A 25 11.375 -4.919 -5.720 1.00 24.25 H new ATOM 0 HB3 ARG A 25 10.205 -4.084 -4.718 1.00 24.25 H new ATOM 0 HG2 ARG A 25 8.403 -4.734 -6.259 1.00 73.44 H new ATOM 0 HG3 ARG A 25 9.566 -5.541 -7.293 1.00 73.44 H new ATOM 0 HD2 ARG A 25 8.941 -6.242 -4.399 1.00 44.31 H new ATOM 0 HD3 ARG A 25 8.460 -7.159 -5.812 1.00 44.31 H new ATOM 0 HE ARG A 25 11.242 -6.992 -6.002 1.00 42.45 H new ATOM 0 HH11 ARG A 25 8.880 -8.328 -3.743 1.00 22.12 H new ATOM 0 HH12 ARG A 25 10.015 -9.512 -3.085 1.00 22.12 H new ATOM 0 HH21 ARG A 25 12.689 -8.505 -5.127 1.00 71.21 H new ATOM 0 HH22 ARG A 25 12.149 -9.612 -3.860 1.00 71.21 H new ATOM 360 N LEU A 26 8.554 -2.167 -7.401 1.00 60.30 N ATOM 361 CA LEU A 26 7.451 -1.248 -7.335 1.00 12.11 C ATOM 362 C LEU A 26 6.268 -1.929 -6.690 1.00 52.35 C ATOM 363 O LEU A 26 5.844 -3.011 -7.113 1.00 61.52 O ATOM 364 CB LEU A 26 7.016 -0.772 -8.724 1.00 24.21 C ATOM 365 CG LEU A 26 6.659 0.718 -8.861 1.00 40.52 C ATOM 366 CD1 LEU A 26 5.824 1.232 -7.714 1.00 21.12 C ATOM 367 CD2 LEU A 26 7.885 1.563 -9.096 1.00 64.11 C ATOM 0 H LEU A 26 8.572 -2.777 -8.218 1.00 60.30 H new ATOM 0 HA LEU A 26 7.782 -0.387 -6.754 1.00 12.11 H new ATOM 0 HB2 LEU A 26 7.818 -0.996 -9.428 1.00 24.21 H new ATOM 0 HB3 LEU A 26 6.150 -1.359 -9.030 1.00 24.21 H new ATOM 0 HG LEU A 26 6.030 0.804 -9.747 1.00 40.52 H new ATOM 0 HD11 LEU A 26 5.605 2.289 -7.868 1.00 21.12 H new ATOM 0 HD12 LEU A 26 4.891 0.671 -7.664 1.00 21.12 H new ATOM 0 HD13 LEU A 26 6.373 1.108 -6.780 1.00 21.12 H new ATOM 0 HD21 LEU A 26 7.594 2.609 -9.188 1.00 64.11 H new ATOM 0 HD22 LEU A 26 8.571 1.450 -8.257 1.00 64.11 H new ATOM 0 HD23 LEU A 26 8.378 1.242 -10.014 1.00 64.11 H new ATOM 379 N TYR A 27 5.769 -1.311 -5.682 1.00 1.24 N ATOM 380 CA TYR A 27 4.607 -1.741 -4.998 1.00 63.25 C ATOM 381 C TYR A 27 3.447 -0.833 -5.323 1.00 53.14 C ATOM 382 O TYR A 27 3.492 0.362 -5.092 1.00 61.44 O ATOM 383 CB TYR A 27 4.875 -1.801 -3.498 1.00 5.40 C ATOM 384 CG TYR A 27 5.763 -2.946 -3.115 1.00 44.42 C ATOM 385 CD1 TYR A 27 5.223 -4.191 -2.855 1.00 72.14 C ATOM 386 CD2 TYR A 27 7.139 -2.793 -3.023 1.00 22.12 C ATOM 387 CE1 TYR A 27 6.021 -5.254 -2.515 1.00 25.23 C ATOM 388 CE2 TYR A 27 7.947 -3.854 -2.682 1.00 21.31 C ATOM 389 CZ TYR A 27 7.379 -5.083 -2.428 1.00 32.23 C ATOM 390 OH TYR A 27 8.173 -6.148 -2.097 1.00 54.12 O ATOM 0 H TYR A 27 6.176 -0.459 -5.297 1.00 1.24 H new ATOM 0 HA TYR A 27 4.343 -2.746 -5.328 1.00 63.25 H new ATOM 0 HB2 TYR A 27 5.335 -0.866 -3.178 1.00 5.40 H new ATOM 0 HB3 TYR A 27 3.927 -1.888 -2.967 1.00 5.40 H new ATOM 0 HD1 TYR A 27 4.154 -4.330 -2.921 1.00 72.14 H new ATOM 0 HD2 TYR A 27 7.582 -1.828 -3.222 1.00 22.12 H new ATOM 0 HE1 TYR A 27 5.582 -6.221 -2.317 1.00 25.23 H new ATOM 0 HE2 TYR A 27 9.017 -3.724 -2.614 1.00 21.31 H new ATOM 0 HH TYR A 27 9.111 -5.864 -2.078 1.00 54.12 H new ATOM 400 N ARG A 28 2.448 -1.402 -5.904 1.00 20.43 N ATOM 401 CA ARG A 28 1.241 -0.700 -6.233 1.00 44.42 C ATOM 402 C ARG A 28 0.219 -1.001 -5.209 1.00 31.22 C ATOM 403 O ARG A 28 0.240 -2.065 -4.588 1.00 63.54 O ATOM 404 CB ARG A 28 0.714 -1.129 -7.586 1.00 61.54 C ATOM 405 CG ARG A 28 1.473 -0.584 -8.754 1.00 63.54 C ATOM 406 CD ARG A 28 1.076 -1.276 -10.033 1.00 51.11 C ATOM 407 NE ARG A 28 1.822 -0.771 -11.191 1.00 71.30 N ATOM 408 CZ ARG A 28 2.858 -1.401 -11.770 1.00 43.23 C ATOM 409 NH1 ARG A 28 3.413 -2.452 -11.176 1.00 33.34 N ATOM 410 NH2 ARG A 28 3.367 -0.938 -12.904 1.00 14.32 N ATOM 0 H ARG A 28 2.440 -2.386 -6.172 1.00 20.43 H new ATOM 0 HA ARG A 28 1.458 0.368 -6.264 1.00 44.42 H new ATOM 0 HB2 ARG A 28 0.727 -2.218 -7.637 1.00 61.54 H new ATOM 0 HB3 ARG A 28 -0.328 -0.819 -7.670 1.00 61.54 H new ATOM 0 HG2 ARG A 28 1.288 0.486 -8.844 1.00 63.54 H new ATOM 0 HG3 ARG A 28 2.543 -0.709 -8.586 1.00 63.54 H new ATOM 0 HD2 ARG A 28 1.247 -2.348 -9.932 1.00 51.11 H new ATOM 0 HD3 ARG A 28 0.008 -1.138 -10.203 1.00 51.11 H new ATOM 0 HE ARG A 28 1.533 0.124 -11.586 1.00 71.30 H new ATOM 0 HH11 ARG A 28 3.053 -2.781 -10.280 1.00 33.34 H new ATOM 0 HH12 ARG A 28 4.199 -2.930 -11.616 1.00 33.34 H new ATOM 0 HH21 ARG A 28 2.972 -0.103 -13.337 1.00 14.32 H new ATOM 0 HH22 ARG A 28 4.153 -1.417 -13.343 1.00 14.32 H new ATOM 424 N LEU A 29 -0.659 -0.105 -5.023 1.00 54.23 N ATOM 425 CA LEU A 29 -1.688 -0.287 -4.090 1.00 62.30 C ATOM 426 C LEU A 29 -3.009 -0.348 -4.815 1.00 0.34 C ATOM 427 O LEU A 29 -3.308 0.499 -5.650 1.00 53.34 O ATOM 428 CB LEU A 29 -1.675 0.861 -3.075 1.00 45.13 C ATOM 429 CG LEU A 29 -0.329 1.105 -2.369 1.00 60.53 C ATOM 430 CD1 LEU A 29 -0.426 2.228 -1.383 1.00 0.31 C ATOM 431 CD2 LEU A 29 0.167 -0.133 -1.680 1.00 42.51 C ATOM 0 H LEU A 29 -0.685 0.786 -5.519 1.00 54.23 H new ATOM 0 HA LEU A 29 -1.540 -1.222 -3.550 1.00 62.30 H new ATOM 0 HB2 LEU A 29 -1.969 1.778 -3.586 1.00 45.13 H new ATOM 0 HB3 LEU A 29 -2.432 0.661 -2.317 1.00 45.13 H new ATOM 0 HG LEU A 29 0.387 1.379 -3.144 1.00 60.53 H new ATOM 0 HD11 LEU A 29 0.541 2.374 -0.902 1.00 0.31 H new ATOM 0 HD12 LEU A 29 -0.716 3.142 -1.900 1.00 0.31 H new ATOM 0 HD13 LEU A 29 -1.174 1.986 -0.628 1.00 0.31 H new ATOM 0 HD21 LEU A 29 1.119 0.078 -1.193 1.00 42.51 H new ATOM 0 HD22 LEU A 29 -0.560 -0.450 -0.933 1.00 42.51 H new ATOM 0 HD23 LEU A 29 0.303 -0.928 -2.413 1.00 42.51 H new ATOM 443 N CYS A 30 -3.737 -1.382 -4.563 1.00 31.11 N ATOM 444 CA CYS A 30 -5.094 -1.518 -5.026 1.00 4.43 C ATOM 445 C CYS A 30 -5.880 -1.979 -3.851 1.00 24.13 C ATOM 446 O CYS A 30 -5.364 -2.748 -3.025 1.00 62.32 O ATOM 447 CB CYS A 30 -5.227 -2.463 -6.249 1.00 52.44 C ATOM 448 SG CYS A 30 -4.522 -4.101 -6.068 1.00 12.14 S ATOM 0 H CYS A 30 -3.407 -2.179 -4.018 1.00 31.11 H new ATOM 0 HA CYS A 30 -5.472 -0.566 -5.399 1.00 4.43 H new ATOM 0 HB2 CYS A 30 -6.286 -2.570 -6.485 1.00 52.44 H new ATOM 0 HB3 CYS A 30 -4.757 -1.981 -7.106 1.00 52.44 H new ATOM 453 N CYS A 31 -7.066 -1.504 -3.709 1.00 1.41 N ATOM 454 CA CYS A 31 -7.779 -1.799 -2.515 1.00 1.15 C ATOM 455 C CYS A 31 -9.149 -2.361 -2.834 1.00 72.33 C ATOM 456 O CYS A 31 -9.757 -2.018 -3.865 1.00 32.31 O ATOM 457 CB CYS A 31 -7.859 -0.539 -1.660 1.00 5.51 C ATOM 458 SG CYS A 31 -8.238 -0.837 0.080 1.00 50.45 S ATOM 0 H CYS A 31 -7.556 -0.921 -4.388 1.00 1.41 H new ATOM 0 HA CYS A 31 -7.252 -2.566 -1.948 1.00 1.15 H new ATOM 0 HB2 CYS A 31 -6.909 -0.009 -1.726 1.00 5.51 H new ATOM 0 HB3 CYS A 31 -8.621 0.120 -2.077 1.00 5.51 H new ATOM 463 N ARG A 32 -9.624 -3.219 -1.968 1.00 12.50 N ATOM 464 CA ARG A 32 -10.879 -3.922 -2.155 1.00 20.52 C ATOM 465 C ARG A 32 -11.737 -3.783 -0.902 1.00 53.55 C ATOM 466 O ARG A 32 -11.232 -3.343 0.150 1.00 24.43 O ATOM 467 CB ARG A 32 -10.587 -5.402 -2.440 1.00 31.44 C ATOM 468 CG ARG A 32 -9.905 -6.132 -1.293 1.00 24.52 C ATOM 469 CD ARG A 32 -9.479 -7.536 -1.679 1.00 74.13 C ATOM 470 NE ARG A 32 -10.594 -8.363 -2.155 1.00 25.12 N ATOM 471 CZ ARG A 32 -10.511 -9.672 -2.432 1.00 51.43 C ATOM 472 NH1 ARG A 32 -9.369 -10.335 -2.244 1.00 75.11 N ATOM 473 NH2 ARG A 32 -11.571 -10.311 -2.901 1.00 11.11 N ATOM 0 H ARG A 32 -9.147 -3.456 -1.098 1.00 12.50 H new ATOM 0 HA ARG A 32 -11.422 -3.494 -2.998 1.00 20.52 H new ATOM 0 HB2 ARG A 32 -11.524 -5.908 -2.673 1.00 31.44 H new ATOM 0 HB3 ARG A 32 -9.958 -5.473 -3.327 1.00 31.44 H new ATOM 0 HG2 ARG A 32 -9.031 -5.565 -0.972 1.00 24.52 H new ATOM 0 HG3 ARG A 32 -10.584 -6.181 -0.441 1.00 24.52 H new ATOM 0 HD2 ARG A 32 -8.719 -7.478 -2.458 1.00 74.13 H new ATOM 0 HD3 ARG A 32 -9.017 -8.019 -0.818 1.00 74.13 H new ATOM 0 HE ARG A 32 -11.498 -7.909 -2.285 1.00 25.12 H new ATOM 0 HH11 ARG A 32 -8.548 -9.846 -1.886 1.00 75.11 H new ATOM 0 HH12 ARG A 32 -9.316 -11.331 -2.458 1.00 75.11 H new ATOM 0 HH21 ARG A 32 -12.445 -9.807 -3.050 1.00 11.11 H new ATOM 0 HH22 ARG A 32 -11.513 -11.307 -3.113 1.00 11.11 H new TER 487 ARG A 32 ATOM 488 N ALA B 101 -9.765 6.028 -5.393 1.00 23.51 N ATOM 489 CA ALA B 101 -9.151 5.707 -4.121 1.00 54.01 C ATOM 490 C ALA B 101 -7.746 6.284 -4.053 1.00 1.22 C ATOM 491 O ALA B 101 -7.048 6.353 -5.068 1.00 52.14 O ATOM 492 CB ALA B 101 -9.106 4.195 -3.935 1.00 63.33 C ATOM 0 HA ALA B 101 -9.747 6.147 -3.321 1.00 54.01 H new ATOM 0 HB1 ALA B 101 -8.643 3.960 -2.977 1.00 63.33 H new ATOM 0 HB2 ALA B 101 -10.120 3.795 -3.956 1.00 63.33 H new ATOM 0 HB3 ALA B 101 -8.523 3.747 -4.739 1.00 63.33 H new ATOM 498 N THR B 102 -7.349 6.717 -2.887 1.00 65.44 N ATOM 499 CA THR B 102 -6.013 7.195 -2.681 1.00 32.43 C ATOM 500 C THR B 102 -5.456 6.568 -1.424 1.00 75.41 C ATOM 501 O THR B 102 -5.931 6.842 -0.314 1.00 52.51 O ATOM 502 CB THR B 102 -5.972 8.734 -2.576 1.00 13.32 C ATOM 503 OG1 THR B 102 -6.524 9.312 -3.777 1.00 2.40 O ATOM 504 CG2 THR B 102 -4.540 9.230 -2.395 1.00 54.11 C ATOM 0 H THR B 102 -7.942 6.748 -2.057 1.00 65.44 H new ATOM 0 HA THR B 102 -5.404 6.912 -3.540 1.00 32.43 H new ATOM 0 HB THR B 102 -6.559 9.035 -1.708 1.00 13.32 H new ATOM 0 HG1 THR B 102 -6.500 10.289 -3.711 1.00 2.40 H new ATOM 0 HG21 THR B 102 -4.538 10.318 -2.324 1.00 54.11 H new ATOM 0 HG22 THR B 102 -4.121 8.806 -1.483 1.00 54.11 H new ATOM 0 HG23 THR B 102 -3.937 8.921 -3.249 1.00 54.11 H new ATOM 512 N CYS B 103 -4.468 5.738 -1.593 1.00 72.23 N ATOM 513 CA CYS B 103 -3.878 5.026 -0.495 1.00 33.31 C ATOM 514 C CYS B 103 -2.362 5.224 -0.615 1.00 41.13 C ATOM 515 O CYS B 103 -1.881 5.628 -1.681 1.00 24.22 O ATOM 516 CB CYS B 103 -4.195 3.509 -0.607 1.00 20.12 C ATOM 517 SG CYS B 103 -5.945 2.999 -1.020 1.00 54.01 S ATOM 0 H CYS B 103 -4.047 5.535 -2.499 1.00 72.23 H new ATOM 0 HA CYS B 103 -4.266 5.391 0.456 1.00 33.31 H new ATOM 0 HB2 CYS B 103 -3.537 3.087 -1.367 1.00 20.12 H new ATOM 0 HB3 CYS B 103 -3.927 3.042 0.341 1.00 20.12 H new ATOM 522 N TYR B 104 -1.609 4.949 0.428 1.00 20.10 N ATOM 523 CA TYR B 104 -0.164 5.092 0.366 1.00 3.43 C ATOM 524 C TYR B 104 0.535 4.252 1.403 1.00 34.44 C ATOM 525 O TYR B 104 -0.042 3.930 2.457 1.00 54.15 O ATOM 526 CB TYR B 104 0.316 6.561 0.357 1.00 62.00 C ATOM 527 CG TYR B 104 -0.170 7.423 1.478 1.00 45.52 C ATOM 528 CD1 TYR B 104 0.454 7.412 2.709 1.00 61.50 C ATOM 529 CD2 TYR B 104 -1.246 8.281 1.286 1.00 20.34 C ATOM 530 CE1 TYR B 104 0.028 8.223 3.720 1.00 55.02 C ATOM 531 CE2 TYR B 104 -1.687 9.097 2.292 1.00 64.53 C ATOM 532 CZ TYR B 104 -1.050 9.069 3.510 1.00 74.31 C ATOM 533 OH TYR B 104 -1.483 9.899 4.520 1.00 32.15 O ATOM 0 H TYR B 104 -1.968 4.626 1.327 1.00 20.10 H new ATOM 0 HA TYR B 104 0.131 4.697 -0.606 1.00 3.43 H new ATOM 0 HB2 TYR B 104 1.406 6.565 0.370 1.00 62.00 H new ATOM 0 HB3 TYR B 104 0.007 7.016 -0.584 1.00 62.00 H new ATOM 0 HD1 TYR B 104 1.292 6.751 2.874 1.00 61.50 H new ATOM 0 HD2 TYR B 104 -1.742 8.304 0.327 1.00 20.34 H new ATOM 0 HE1 TYR B 104 0.527 8.206 4.678 1.00 55.02 H new ATOM 0 HE2 TYR B 104 -2.527 9.756 2.131 1.00 64.53 H new ATOM 0 HH TYR B 104 -2.247 10.426 4.205 1.00 32.15 H new ATOM 543 N CYS B 105 1.756 3.892 1.095 1.00 4.22 N ATOM 544 CA CYS B 105 2.542 3.005 1.910 1.00 15.30 C ATOM 545 C CYS B 105 3.294 3.803 2.984 1.00 15.14 C ATOM 546 O CYS B 105 4.288 4.471 2.695 1.00 71.54 O ATOM 547 CB CYS B 105 3.543 2.267 1.011 1.00 33.23 C ATOM 548 SG CYS B 105 2.802 1.569 -0.499 1.00 12.10 S ATOM 0 H CYS B 105 2.238 4.214 0.256 1.00 4.22 H new ATOM 0 HA CYS B 105 1.889 2.287 2.406 1.00 15.30 H new ATOM 0 HB2 CYS B 105 4.339 2.956 0.728 1.00 33.23 H new ATOM 0 HB3 CYS B 105 4.005 1.462 1.583 1.00 33.23 H new ATOM 553 N ARG B 106 2.797 3.765 4.198 1.00 41.41 N ATOM 554 CA ARG B 106 3.414 4.475 5.325 1.00 33.04 C ATOM 555 C ARG B 106 4.209 3.521 6.203 1.00 44.41 C ATOM 556 O ARG B 106 3.784 2.414 6.460 1.00 4.12 O ATOM 557 CB ARG B 106 2.363 5.200 6.184 1.00 64.14 C ATOM 558 CG ARG B 106 1.138 4.362 6.460 1.00 34.34 C ATOM 559 CD ARG B 106 0.360 4.827 7.655 1.00 54.13 C ATOM 560 NE ARG B 106 -0.889 4.071 7.822 1.00 74.21 N ATOM 561 CZ ARG B 106 -1.456 3.745 8.994 1.00 2.45 C ATOM 562 NH1 ARG B 106 -0.761 3.813 10.124 1.00 31.34 N ATOM 563 NH2 ARG B 106 -2.691 3.277 9.016 1.00 65.20 N ATOM 0 H ARG B 106 1.955 3.245 4.446 1.00 41.41 H new ATOM 0 HA ARG B 106 4.088 5.218 4.898 1.00 33.04 H new ATOM 0 HB2 ARG B 106 2.816 5.492 7.131 1.00 64.14 H new ATOM 0 HB3 ARG B 106 2.061 6.118 5.679 1.00 64.14 H new ATOM 0 HG2 ARG B 106 0.490 4.378 5.584 1.00 34.34 H new ATOM 0 HG3 ARG B 106 1.441 3.326 6.613 1.00 34.34 H new ATOM 0 HD2 ARG B 106 0.972 4.720 8.551 1.00 54.13 H new ATOM 0 HD3 ARG B 106 0.131 5.888 7.550 1.00 54.13 H new ATOM 0 HE ARG B 106 -1.367 3.768 6.973 1.00 74.21 H new ATOM 0 HH11 ARG B 106 0.213 4.115 10.106 1.00 31.34 H new ATOM 0 HH12 ARG B 106 -1.201 3.563 11.009 1.00 31.34 H new ATOM 0 HH21 ARG B 106 -3.209 3.165 8.145 1.00 65.20 H new ATOM 0 HH22 ARG B 106 -3.126 3.028 9.904 1.00 65.20 H new ATOM 577 N THR B 107 5.337 3.968 6.684 1.00 61.03 N ATOM 578 CA THR B 107 6.207 3.154 7.512 1.00 14.32 C ATOM 579 C THR B 107 5.850 3.290 8.998 1.00 65.42 C ATOM 580 O THR B 107 6.519 2.730 9.876 1.00 4.10 O ATOM 581 CB THR B 107 7.665 3.571 7.286 1.00 71.42 C ATOM 582 OG1 THR B 107 7.811 4.970 7.567 1.00 20.10 O ATOM 583 CG2 THR B 107 8.051 3.330 5.847 1.00 64.43 C ATOM 0 H THR B 107 5.687 4.911 6.516 1.00 61.03 H new ATOM 0 HA THR B 107 6.073 2.110 7.228 1.00 14.32 H new ATOM 0 HB THR B 107 8.305 2.984 7.945 1.00 71.42 H new ATOM 0 HG1 THR B 107 8.743 5.237 7.424 1.00 20.10 H new ATOM 0 HG21 THR B 107 9.088 3.629 5.694 1.00 64.43 H new ATOM 0 HG22 THR B 107 7.940 2.271 5.613 1.00 64.43 H new ATOM 0 HG23 THR B 107 7.404 3.916 5.194 1.00 64.43 H new ATOM 591 N GLY B 108 4.789 4.007 9.254 1.00 25.03 N ATOM 592 CA GLY B 108 4.342 4.275 10.582 1.00 21.12 C ATOM 593 C GLY B 108 2.927 4.730 10.531 1.00 71.33 C ATOM 594 O GLY B 108 2.056 3.987 10.078 1.00 40.34 O ATOM 0 H GLY B 108 4.206 4.425 8.529 1.00 25.03 H new ATOM 0 HA2 GLY B 108 4.428 3.379 11.197 1.00 21.12 H new ATOM 0 HA3 GLY B 108 4.967 5.039 11.043 1.00 21.12 H new ATOM 598 N ARG B 109 2.679 5.936 10.928 1.00 63.11 N ATOM 599 CA ARG B 109 1.348 6.480 10.854 1.00 64.44 C ATOM 600 C ARG B 109 1.270 7.430 9.659 1.00 10.41 C ATOM 601 O ARG B 109 2.267 7.645 8.957 1.00 15.41 O ATOM 602 CB ARG B 109 0.981 7.249 12.130 1.00 3.13 C ATOM 603 CG ARG B 109 1.826 8.487 12.350 1.00 54.13 C ATOM 604 CD ARG B 109 1.388 9.267 13.567 1.00 24.40 C ATOM 605 NE ARG B 109 2.159 10.501 13.724 1.00 20.24 N ATOM 606 CZ ARG B 109 1.923 11.437 14.649 1.00 75.11 C ATOM 607 NH1 ARG B 109 0.931 11.279 15.525 1.00 61.32 N ATOM 608 NH2 ARG B 109 2.667 12.533 14.685 1.00 53.03 N ATOM 0 H ARG B 109 3.380 6.571 11.310 1.00 63.11 H new ATOM 0 HA ARG B 109 0.645 5.655 10.742 1.00 64.44 H new ATOM 0 HB2 ARG B 109 -0.069 7.538 12.082 1.00 3.13 H new ATOM 0 HB3 ARG B 109 1.090 6.586 12.989 1.00 3.13 H new ATOM 0 HG2 ARG B 109 2.871 8.197 12.463 1.00 54.13 H new ATOM 0 HG3 ARG B 109 1.766 9.127 11.470 1.00 54.13 H new ATOM 0 HD2 ARG B 109 0.328 9.508 13.483 1.00 24.40 H new ATOM 0 HD3 ARG B 109 1.505 8.649 14.457 1.00 24.40 H new ATOM 0 HE ARG B 109 2.934 10.659 13.080 1.00 20.24 H new ATOM 0 HH11 ARG B 109 0.349 10.442 15.491 1.00 61.32 H new ATOM 0 HH12 ARG B 109 0.754 11.995 16.229 1.00 61.32 H new ATOM 0 HH21 ARG B 109 3.419 12.662 14.008 1.00 53.03 H new ATOM 0 HH22 ARG B 109 2.488 13.248 15.390 1.00 53.03 H new ATOM 622 N CYS B 110 0.115 7.976 9.418 1.00 63.44 N ATOM 623 CA CYS B 110 -0.034 8.961 8.380 1.00 64.14 C ATOM 624 C CYS B 110 -0.823 10.128 8.919 1.00 32.14 C ATOM 625 O CYS B 110 -1.623 9.939 9.840 1.00 42.14 O ATOM 626 CB CYS B 110 -0.652 8.354 7.099 1.00 62.31 C ATOM 627 SG CYS B 110 -2.201 7.449 7.298 1.00 55.43 S ATOM 0 H CYS B 110 -0.742 7.757 9.926 1.00 63.44 H new ATOM 0 HA CYS B 110 0.949 9.325 8.080 1.00 64.14 H new ATOM 0 HB2 CYS B 110 -0.819 9.161 6.386 1.00 62.31 H new ATOM 0 HB3 CYS B 110 0.081 7.681 6.653 1.00 62.31 H new ATOM 632 N ALA B 111 -0.585 11.330 8.394 1.00 32.42 N ATOM 633 CA ALA B 111 -1.255 12.533 8.884 1.00 73.55 C ATOM 634 C ALA B 111 -2.702 12.589 8.426 1.00 43.41 C ATOM 635 O ALA B 111 -3.036 13.238 7.427 1.00 13.32 O ATOM 636 CB ALA B 111 -0.497 13.803 8.499 1.00 63.01 C ATOM 0 H ALA B 111 0.068 11.496 7.628 1.00 32.42 H new ATOM 0 HA ALA B 111 -1.257 12.478 9.973 1.00 73.55 H new ATOM 0 HB1 ALA B 111 -1.028 14.674 8.882 1.00 63.01 H new ATOM 0 HB2 ALA B 111 0.505 13.772 8.926 1.00 63.01 H new ATOM 0 HB3 ALA B 111 -0.427 13.870 7.413 1.00 63.01 H new ATOM 642 N THR B 112 -3.510 11.821 9.129 1.00 42.20 N ATOM 643 CA THR B 112 -4.935 11.650 8.923 1.00 4.23 C ATOM 644 C THR B 112 -5.335 10.386 9.690 1.00 32.41 C ATOM 645 O THR B 112 -6.426 10.302 10.268 1.00 13.45 O ATOM 646 CB THR B 112 -5.337 11.507 7.396 1.00 34.11 C ATOM 647 OG1 THR B 112 -6.764 11.380 7.249 1.00 24.32 O ATOM 648 CG2 THR B 112 -4.650 10.316 6.727 1.00 73.32 C ATOM 0 H THR B 112 -3.166 11.263 9.911 1.00 42.20 H new ATOM 0 HA THR B 112 -5.456 12.538 9.280 1.00 4.23 H new ATOM 0 HB THR B 112 -5.000 12.417 6.900 1.00 34.11 H new ATOM 0 HG1 THR B 112 -6.989 11.295 6.299 1.00 24.32 H new ATOM 0 HG21 THR B 112 -4.956 10.259 5.682 1.00 73.32 H new ATOM 0 HG22 THR B 112 -3.569 10.442 6.782 1.00 73.32 H new ATOM 0 HG23 THR B 112 -4.935 9.397 7.239 1.00 73.32 H new ATOM 656 N ARG B 113 -4.372 9.431 9.730 1.00 71.42 N ATOM 657 CA ARG B 113 -4.478 8.118 10.376 1.00 5.44 C ATOM 658 C ARG B 113 -5.581 7.289 9.696 1.00 0.51 C ATOM 659 O ARG B 113 -5.293 6.397 8.898 1.00 42.31 O ATOM 660 CB ARG B 113 -4.757 8.253 11.882 1.00 72.44 C ATOM 661 CG ARG B 113 -4.560 6.977 12.681 1.00 32.44 C ATOM 662 CD ARG B 113 -3.084 6.682 12.928 1.00 72.51 C ATOM 663 NE ARG B 113 -2.901 5.461 13.722 1.00 31.25 N ATOM 664 CZ ARG B 113 -2.035 5.303 14.745 1.00 22.45 C ATOM 665 NH1 ARG B 113 -1.317 6.338 15.197 1.00 32.15 N ATOM 666 NH2 ARG B 113 -1.921 4.112 15.333 1.00 62.44 N ATOM 0 H ARG B 113 -3.463 9.571 9.290 1.00 71.42 H new ATOM 0 HA ARG B 113 -3.523 7.605 10.264 1.00 5.44 H new ATOM 0 HB2 ARG B 113 -4.105 9.025 12.290 1.00 72.44 H new ATOM 0 HB3 ARG B 113 -5.783 8.596 12.018 1.00 72.44 H new ATOM 0 HG2 ARG B 113 -5.078 7.063 13.636 1.00 32.44 H new ATOM 0 HG3 ARG B 113 -5.013 6.141 12.148 1.00 32.44 H new ATOM 0 HD2 ARG B 113 -2.569 6.576 11.973 1.00 72.51 H new ATOM 0 HD3 ARG B 113 -2.626 7.525 13.445 1.00 72.51 H new ATOM 0 HE ARG B 113 -3.481 4.658 13.478 1.00 31.25 H new ATOM 0 HH11 ARG B 113 -1.421 7.257 14.768 1.00 32.15 H new ATOM 0 HH12 ARG B 113 -0.665 6.207 15.971 1.00 32.15 H new ATOM 0 HH21 ARG B 113 -2.486 3.327 15.009 1.00 62.44 H new ATOM 0 HH22 ARG B 113 -1.268 3.986 16.107 1.00 62.44 H new ATOM 680 N GLU B 114 -6.827 7.649 10.000 1.00 11.02 N ATOM 681 CA GLU B 114 -8.046 7.055 9.471 1.00 53.12 C ATOM 682 C GLU B 114 -8.116 5.535 9.624 1.00 31.14 C ATOM 683 O GLU B 114 -8.625 5.029 10.626 1.00 41.24 O ATOM 684 CB GLU B 114 -8.324 7.509 8.018 1.00 14.33 C ATOM 685 CG GLU B 114 -9.601 6.936 7.397 1.00 61.11 C ATOM 686 CD GLU B 114 -10.848 7.288 8.177 1.00 23.42 C ATOM 687 OE1 GLU B 114 -11.410 8.381 7.961 1.00 24.42 O ATOM 688 OE2 GLU B 114 -11.297 6.465 9.001 1.00 73.02 O ATOM 0 H GLU B 114 -7.020 8.404 10.658 1.00 11.02 H new ATOM 0 HA GLU B 114 -8.851 7.440 10.097 1.00 53.12 H new ATOM 0 HB2 GLU B 114 -8.384 8.597 7.998 1.00 14.33 H new ATOM 0 HB3 GLU B 114 -7.476 7.225 7.395 1.00 14.33 H new ATOM 0 HG2 GLU B 114 -9.700 7.307 6.377 1.00 61.11 H new ATOM 0 HG3 GLU B 114 -9.513 5.851 7.334 1.00 61.11 H new ATOM 695 N SER B 115 -7.566 4.821 8.686 1.00 25.10 N ATOM 696 CA SER B 115 -7.717 3.415 8.673 1.00 1.13 C ATOM 697 C SER B 115 -6.489 2.732 8.140 1.00 54.50 C ATOM 698 O SER B 115 -5.939 3.121 7.102 1.00 74.15 O ATOM 699 CB SER B 115 -8.954 3.044 7.832 1.00 31.34 C ATOM 700 OG SER B 115 -9.208 1.643 7.832 1.00 41.30 O ATOM 0 H SER B 115 -7.008 5.201 7.921 1.00 25.10 H new ATOM 0 HA SER B 115 -7.856 3.071 9.698 1.00 1.13 H new ATOM 0 HB2 SER B 115 -9.826 3.569 8.222 1.00 31.34 H new ATOM 0 HB3 SER B 115 -8.809 3.385 6.807 1.00 31.34 H new ATOM 0 HG SER B 115 -10.001 1.454 7.288 1.00 41.30 H new ATOM 706 N LEU B 116 -6.029 1.747 8.871 1.00 53.14 N ATOM 707 CA LEU B 116 -4.993 0.884 8.403 1.00 65.35 C ATOM 708 C LEU B 116 -5.722 -0.207 7.658 1.00 10.41 C ATOM 709 O LEU B 116 -6.536 -0.935 8.228 1.00 52.52 O ATOM 710 CB LEU B 116 -4.138 0.350 9.596 1.00 12.43 C ATOM 711 CG LEU B 116 -2.881 -0.518 9.303 1.00 21.14 C ATOM 712 CD1 LEU B 116 -2.166 -0.797 10.598 1.00 54.01 C ATOM 713 CD2 LEU B 116 -3.259 -1.836 8.671 1.00 4.43 C ATOM 0 H LEU B 116 -6.368 1.527 9.808 1.00 53.14 H new ATOM 0 HA LEU B 116 -4.274 1.384 7.754 1.00 65.35 H new ATOM 0 HB2 LEU B 116 -3.812 1.212 10.177 1.00 12.43 H new ATOM 0 HB3 LEU B 116 -4.798 -0.235 10.236 1.00 12.43 H new ATOM 0 HG LEU B 116 -2.241 0.031 8.612 1.00 21.14 H new ATOM 0 HD11 LEU B 116 -1.283 -1.405 10.402 1.00 54.01 H new ATOM 0 HD12 LEU B 116 -1.864 0.144 11.057 1.00 54.01 H new ATOM 0 HD13 LEU B 116 -2.833 -1.332 11.274 1.00 54.01 H new ATOM 0 HD21 LEU B 116 -2.358 -2.419 8.479 1.00 4.43 H new ATOM 0 HD22 LEU B 116 -3.912 -2.389 9.346 1.00 4.43 H new ATOM 0 HD23 LEU B 116 -3.780 -1.653 7.731 1.00 4.43 H new ATOM 725 N SER B 117 -5.473 -0.287 6.412 1.00 3.32 N ATOM 726 CA SER B 117 -6.198 -1.167 5.557 1.00 1.43 C ATOM 727 C SER B 117 -5.384 -2.367 5.116 1.00 54.24 C ATOM 728 O SER B 117 -5.920 -3.315 4.540 1.00 54.15 O ATOM 729 CB SER B 117 -6.698 -0.365 4.382 1.00 30.54 C ATOM 730 OG SER B 117 -5.641 0.371 3.793 1.00 21.23 O ATOM 0 H SER B 117 -4.753 0.259 5.940 1.00 3.32 H new ATOM 0 HA SER B 117 -7.038 -1.588 6.110 1.00 1.43 H new ATOM 0 HB2 SER B 117 -7.140 -1.032 3.642 1.00 30.54 H new ATOM 0 HB3 SER B 117 -7.484 0.316 4.708 1.00 30.54 H new ATOM 0 HG SER B 117 -5.835 0.520 2.844 1.00 21.23 H new ATOM 736 N GLY B 118 -4.111 -2.320 5.370 1.00 24.24 N ATOM 737 CA GLY B 118 -3.257 -3.401 5.017 1.00 50.40 C ATOM 738 C GLY B 118 -1.873 -3.154 5.501 1.00 43.41 C ATOM 739 O GLY B 118 -1.541 -2.019 5.874 1.00 74.02 O ATOM 0 H GLY B 118 -3.643 -1.536 5.824 1.00 24.24 H new ATOM 0 HA2 GLY B 118 -3.638 -4.328 5.446 1.00 50.40 H new ATOM 0 HA3 GLY B 118 -3.252 -3.529 3.935 1.00 50.40 H new ATOM 743 N VAL B 119 -1.086 -4.182 5.534 1.00 43.24 N ATOM 744 CA VAL B 119 0.308 -4.090 5.901 1.00 13.14 C ATOM 745 C VAL B 119 1.155 -4.917 4.987 1.00 2.22 C ATOM 746 O VAL B 119 0.712 -5.931 4.432 1.00 25.30 O ATOM 747 CB VAL B 119 0.631 -4.501 7.376 1.00 11.32 C ATOM 748 CG1 VAL B 119 0.162 -3.473 8.364 1.00 54.22 C ATOM 749 CG2 VAL B 119 0.023 -5.852 7.711 1.00 62.44 C ATOM 0 H VAL B 119 -1.390 -5.128 5.305 1.00 43.24 H new ATOM 0 HA VAL B 119 0.540 -3.029 5.808 1.00 13.14 H new ATOM 0 HB VAL B 119 1.716 -4.570 7.451 1.00 11.32 H new ATOM 0 HG11 VAL B 119 0.407 -3.801 9.374 1.00 54.22 H new ATOM 0 HG12 VAL B 119 0.655 -2.522 8.161 1.00 54.22 H new ATOM 0 HG13 VAL B 119 -0.917 -3.349 8.275 1.00 54.22 H new ATOM 0 HG21 VAL B 119 0.263 -6.113 8.742 1.00 62.44 H new ATOM 0 HG22 VAL B 119 -1.059 -5.804 7.591 1.00 62.44 H new ATOM 0 HG23 VAL B 119 0.429 -6.610 7.041 1.00 62.44 H new ATOM 759 N CYS B 120 2.341 -4.481 4.819 1.00 51.43 N ATOM 760 CA CYS B 120 3.314 -5.174 4.064 1.00 71.43 C ATOM 761 C CYS B 120 4.671 -4.899 4.639 1.00 5.41 C ATOM 762 O CYS B 120 5.082 -3.762 4.758 1.00 51.54 O ATOM 763 CB CYS B 120 3.236 -4.810 2.556 1.00 24.44 C ATOM 764 SG CYS B 120 3.215 -3.036 2.156 1.00 61.40 S ATOM 0 H CYS B 120 2.676 -3.603 5.215 1.00 51.43 H new ATOM 0 HA CYS B 120 3.118 -6.244 4.127 1.00 71.43 H new ATOM 0 HB2 CYS B 120 4.087 -5.265 2.050 1.00 24.44 H new ATOM 0 HB3 CYS B 120 2.337 -5.265 2.140 1.00 24.44 H new ATOM 769 N GLU B 121 5.353 -5.918 5.042 1.00 52.13 N ATOM 770 CA GLU B 121 6.662 -5.731 5.544 1.00 41.22 C ATOM 771 C GLU B 121 7.610 -6.019 4.457 1.00 35.22 C ATOM 772 O GLU B 121 7.625 -7.118 3.886 1.00 14.14 O ATOM 773 CB GLU B 121 6.907 -6.533 6.822 1.00 54.33 C ATOM 774 CG GLU B 121 8.329 -6.451 7.402 1.00 2.44 C ATOM 775 CD GLU B 121 9.291 -7.451 6.795 1.00 2.44 C ATOM 776 OE1 GLU B 121 9.195 -8.643 7.151 1.00 21.53 O ATOM 777 OE2 GLU B 121 10.141 -7.081 5.959 1.00 63.01 O ATOM 0 H GLU B 121 5.023 -6.883 5.032 1.00 52.13 H new ATOM 0 HA GLU B 121 6.808 -4.697 5.857 1.00 41.22 H new ATOM 0 HB2 GLU B 121 6.205 -6.192 7.583 1.00 54.33 H new ATOM 0 HB3 GLU B 121 6.677 -7.579 6.622 1.00 54.33 H new ATOM 0 HG2 GLU B 121 8.718 -5.445 7.246 1.00 2.44 H new ATOM 0 HG3 GLU B 121 8.283 -6.612 8.479 1.00 2.44 H new ATOM 784 N ILE B 122 8.355 -5.028 4.131 1.00 2.13 N ATOM 785 CA ILE B 122 9.225 -5.060 3.012 1.00 13.35 C ATOM 786 C ILE B 122 10.532 -4.469 3.451 1.00 51.32 C ATOM 787 O ILE B 122 10.542 -3.458 4.153 1.00 24.43 O ATOM 788 CB ILE B 122 8.649 -4.193 1.857 1.00 70.21 C ATOM 789 CG1 ILE B 122 7.164 -4.540 1.615 1.00 32.51 C ATOM 790 CG2 ILE B 122 9.455 -4.430 0.589 1.00 20.44 C ATOM 791 CD1 ILE B 122 6.484 -3.662 0.615 1.00 75.43 C ATOM 0 H ILE B 122 8.378 -4.149 4.648 1.00 2.13 H new ATOM 0 HA ILE B 122 9.344 -6.083 2.656 1.00 13.35 H new ATOM 0 HB ILE B 122 8.718 -3.141 2.134 1.00 70.21 H new ATOM 0 HG12 ILE B 122 7.094 -5.575 1.280 1.00 32.51 H new ATOM 0 HG13 ILE B 122 6.628 -4.475 2.562 1.00 32.51 H new ATOM 0 HG21 ILE B 122 9.049 -3.821 -0.219 1.00 20.44 H new ATOM 0 HG22 ILE B 122 10.496 -4.156 0.763 1.00 20.44 H new ATOM 0 HG23 ILE B 122 9.398 -5.483 0.313 1.00 20.44 H new ATOM 0 HD11 ILE B 122 5.445 -3.973 0.504 1.00 75.43 H new ATOM 0 HD12 ILE B 122 6.518 -2.627 0.956 1.00 75.43 H new ATOM 0 HD13 ILE B 122 6.992 -3.744 -0.346 1.00 75.43 H new ATOM 803 N SER B 123 11.614 -5.100 3.067 1.00 35.15 N ATOM 804 CA SER B 123 12.990 -4.694 3.410 1.00 65.20 C ATOM 805 C SER B 123 13.184 -4.512 4.931 1.00 32.00 C ATOM 806 O SER B 123 14.023 -3.726 5.370 1.00 63.11 O ATOM 807 CB SER B 123 13.390 -3.404 2.621 1.00 72.42 C ATOM 808 OG SER B 123 12.504 -2.309 2.876 1.00 53.14 O ATOM 0 H SER B 123 11.580 -5.939 2.488 1.00 35.15 H new ATOM 0 HA SER B 123 13.657 -5.502 3.110 1.00 65.20 H new ATOM 0 HB2 SER B 123 14.406 -3.116 2.892 1.00 72.42 H new ATOM 0 HB3 SER B 123 13.395 -3.622 1.553 1.00 72.42 H new ATOM 0 HG SER B 123 11.940 -2.518 3.650 1.00 53.14 H new ATOM 814 N GLY B 124 12.449 -5.294 5.726 1.00 12.10 N ATOM 815 CA GLY B 124 12.586 -5.221 7.166 1.00 31.11 C ATOM 816 C GLY B 124 11.910 -4.000 7.753 1.00 42.01 C ATOM 817 O GLY B 124 12.107 -3.670 8.926 1.00 71.52 O ATOM 0 H GLY B 124 11.764 -5.973 5.394 1.00 12.10 H new ATOM 0 HA2 GLY B 124 12.160 -6.119 7.614 1.00 31.11 H new ATOM 0 HA3 GLY B 124 13.644 -5.207 7.427 1.00 31.11 H new ATOM 821 N ARG B 125 11.125 -3.334 6.957 1.00 44.33 N ATOM 822 CA ARG B 125 10.425 -2.162 7.363 1.00 31.01 C ATOM 823 C ARG B 125 8.935 -2.426 7.187 1.00 71.42 C ATOM 824 O ARG B 125 8.536 -3.074 6.216 1.00 1.23 O ATOM 825 CB ARG B 125 10.908 -1.002 6.490 1.00 24.03 C ATOM 826 CG ARG B 125 10.338 0.341 6.840 1.00 12.22 C ATOM 827 CD ARG B 125 10.996 1.441 6.017 1.00 15.22 C ATOM 828 NE ARG B 125 12.446 1.504 6.250 1.00 44.22 N ATOM 829 CZ ARG B 125 13.337 2.139 5.473 1.00 51.34 C ATOM 830 NH1 ARG B 125 12.941 2.850 4.421 1.00 23.34 N ATOM 831 NH2 ARG B 125 14.623 2.076 5.771 1.00 0.23 N ATOM 0 H ARG B 125 10.954 -3.601 5.988 1.00 44.33 H new ATOM 0 HA ARG B 125 10.609 -1.906 8.407 1.00 31.01 H new ATOM 0 HB2 ARG B 125 11.995 -0.946 6.556 1.00 24.03 H new ATOM 0 HB3 ARG B 125 10.663 -1.223 5.451 1.00 24.03 H new ATOM 0 HG2 ARG B 125 9.263 0.342 6.662 1.00 12.22 H new ATOM 0 HG3 ARG B 125 10.486 0.538 7.902 1.00 12.22 H new ATOM 0 HD2 ARG B 125 10.805 1.266 4.958 1.00 15.22 H new ATOM 0 HD3 ARG B 125 10.546 2.401 6.268 1.00 15.22 H new ATOM 0 HE ARG B 125 12.806 1.023 7.074 1.00 44.22 H new ATOM 0 HH11 ARG B 125 11.949 2.918 4.196 1.00 23.34 H new ATOM 0 HH12 ARG B 125 13.630 3.327 3.840 1.00 23.34 H new ATOM 0 HH21 ARG B 125 14.932 1.547 6.587 1.00 0.23 H new ATOM 0 HH22 ARG B 125 15.306 2.556 5.185 1.00 0.23 H new ATOM 845 N LEU B 126 8.112 -1.958 8.101 1.00 12.03 N ATOM 846 CA LEU B 126 6.712 -2.263 8.010 1.00 23.02 C ATOM 847 C LEU B 126 6.011 -1.144 7.274 1.00 61.04 C ATOM 848 O LEU B 126 6.131 0.030 7.631 1.00 50.10 O ATOM 849 CB LEU B 126 6.071 -2.407 9.396 1.00 20.30 C ATOM 850 CG LEU B 126 5.014 -3.526 9.556 1.00 41.41 C ATOM 851 CD1 LEU B 126 4.023 -3.583 8.416 1.00 55.02 C ATOM 852 CD2 LEU B 126 5.657 -4.870 9.834 1.00 61.24 C ATOM 0 H LEU B 126 8.385 -1.379 8.895 1.00 12.03 H new ATOM 0 HA LEU B 126 6.609 -3.210 7.480 1.00 23.02 H new ATOM 0 HB2 LEU B 126 6.865 -2.581 10.122 1.00 20.30 H new ATOM 0 HB3 LEU B 126 5.604 -1.457 9.656 1.00 20.30 H new ATOM 0 HG LEU B 126 4.425 -3.263 10.435 1.00 41.41 H new ATOM 0 HD11 LEU B 126 3.311 -4.389 8.593 1.00 55.02 H new ATOM 0 HD12 LEU B 126 3.489 -2.635 8.351 1.00 55.02 H new ATOM 0 HD13 LEU B 126 4.554 -3.765 7.481 1.00 55.02 H new ATOM 0 HD21 LEU B 126 4.882 -5.629 9.940 1.00 61.24 H new ATOM 0 HD22 LEU B 126 6.315 -5.136 9.007 1.00 61.24 H new ATOM 0 HD23 LEU B 126 6.237 -4.812 10.755 1.00 61.24 H new ATOM 864 N TYR B 127 5.314 -1.510 6.263 1.00 24.15 N ATOM 865 CA TYR B 127 4.535 -0.615 5.485 1.00 15.31 C ATOM 866 C TYR B 127 3.057 -0.835 5.746 1.00 41.03 C ATOM 867 O TYR B 127 2.518 -1.893 5.480 1.00 63.45 O ATOM 868 CB TYR B 127 4.879 -0.776 4.000 1.00 44.53 C ATOM 869 CG TYR B 127 6.226 -0.216 3.632 1.00 21.05 C ATOM 870 CD1 TYR B 127 6.354 1.112 3.255 1.00 35.51 C ATOM 871 CD2 TYR B 127 7.373 -1.002 3.668 1.00 33.10 C ATOM 872 CE1 TYR B 127 7.579 1.645 2.925 1.00 5.03 C ATOM 873 CE2 TYR B 127 8.606 -0.473 3.336 1.00 34.43 C ATOM 874 CZ TYR B 127 8.700 0.853 2.964 1.00 21.44 C ATOM 875 OH TYR B 127 9.925 1.390 2.640 1.00 65.24 O ATOM 0 H TYR B 127 5.267 -2.477 5.941 1.00 24.15 H new ATOM 0 HA TYR B 127 4.769 0.410 5.774 1.00 15.31 H new ATOM 0 HB2 TYR B 127 4.851 -1.835 3.742 1.00 44.53 H new ATOM 0 HB3 TYR B 127 4.113 -0.282 3.402 1.00 44.53 H new ATOM 0 HD1 TYR B 127 5.476 1.740 3.220 1.00 35.51 H new ATOM 0 HD2 TYR B 127 7.299 -2.039 3.959 1.00 33.10 H new ATOM 0 HE1 TYR B 127 7.658 2.683 2.636 1.00 5.03 H new ATOM 0 HE2 TYR B 127 9.490 -1.093 3.367 1.00 34.43 H new ATOM 0 HH TYR B 127 10.616 0.699 2.718 1.00 65.24 H new ATOM 885 N ARG B 128 2.443 0.146 6.324 1.00 34.50 N ATOM 886 CA ARG B 128 1.031 0.147 6.575 1.00 74.32 C ATOM 887 C ARG B 128 0.368 0.877 5.478 1.00 55.24 C ATOM 888 O ARG B 128 0.924 1.821 4.920 1.00 70.51 O ATOM 889 CB ARG B 128 0.699 0.853 7.875 1.00 23.21 C ATOM 890 CG ARG B 128 1.096 0.121 9.110 1.00 52.01 C ATOM 891 CD ARG B 128 1.007 1.027 10.303 1.00 72.30 C ATOM 892 NE ARG B 128 1.449 0.371 11.525 1.00 10.44 N ATOM 893 CZ ARG B 128 2.665 0.501 12.061 1.00 11.21 C ATOM 894 NH1 ARG B 128 3.625 1.133 11.396 1.00 23.25 N ATOM 895 NH2 ARG B 128 2.927 -0.036 13.234 1.00 74.43 N ATOM 0 H ARG B 128 2.917 0.991 6.644 1.00 34.50 H new ATOM 0 HA ARG B 128 0.691 -0.886 6.641 1.00 74.32 H new ATOM 0 HB2 ARG B 128 1.187 1.828 7.876 1.00 23.21 H new ATOM 0 HB3 ARG B 128 -0.375 1.034 7.908 1.00 23.21 H new ATOM 0 HG2 ARG B 128 0.448 -0.744 9.252 1.00 52.01 H new ATOM 0 HG3 ARG B 128 2.113 -0.256 9.006 1.00 52.01 H new ATOM 0 HD2 ARG B 128 1.615 1.915 10.129 1.00 72.30 H new ATOM 0 HD3 ARG B 128 -0.022 1.364 10.425 1.00 72.30 H new ATOM 0 HE ARG B 128 0.782 -0.232 12.007 1.00 10.44 H new ATOM 0 HH11 ARG B 128 3.435 1.521 10.472 1.00 23.25 H new ATOM 0 HH12 ARG B 128 4.553 1.230 11.809 1.00 23.25 H new ATOM 0 HH21 ARG B 128 2.201 -0.551 13.733 1.00 74.43 H new ATOM 0 HH22 ARG B 128 3.856 0.063 13.644 1.00 74.43 H new ATOM 909 N LEU B 129 -0.775 0.473 5.161 1.00 55.10 N ATOM 910 CA LEU B 129 -1.508 1.110 4.155 1.00 50.40 C ATOM 911 C LEU B 129 -2.647 1.857 4.796 1.00 65.24 C ATOM 912 O LEU B 129 -3.435 1.276 5.529 1.00 4.54 O ATOM 913 CB LEU B 129 -2.018 0.061 3.162 1.00 51.45 C ATOM 914 CG LEU B 129 -0.932 -0.862 2.586 1.00 74.41 C ATOM 915 CD1 LEU B 129 -1.502 -1.862 1.618 1.00 12.21 C ATOM 916 CD2 LEU B 129 0.170 -0.074 1.933 1.00 4.21 C ATOM 0 H LEU B 129 -1.245 -0.322 5.594 1.00 55.10 H new ATOM 0 HA LEU B 129 -0.886 1.819 3.608 1.00 50.40 H new ATOM 0 HB2 LEU B 129 -2.771 -0.552 3.657 1.00 51.45 H new ATOM 0 HB3 LEU B 129 -2.515 0.573 2.338 1.00 51.45 H new ATOM 0 HG LEU B 129 -0.510 -1.412 3.427 1.00 74.41 H new ATOM 0 HD11 LEU B 129 -0.701 -2.494 1.234 1.00 12.21 H new ATOM 0 HD12 LEU B 129 -2.241 -2.481 2.127 1.00 12.21 H new ATOM 0 HD13 LEU B 129 -1.978 -1.337 0.790 1.00 12.21 H new ATOM 0 HD21 LEU B 129 0.921 -0.758 1.537 1.00 4.21 H new ATOM 0 HD22 LEU B 129 -0.242 0.523 1.120 1.00 4.21 H new ATOM 0 HD23 LEU B 129 0.632 0.585 2.669 1.00 4.21 H new ATOM 928 N CYS B 130 -2.678 3.141 4.608 1.00 2.22 N ATOM 929 CA CYS B 130 -3.806 3.929 5.029 1.00 43.52 C ATOM 930 C CYS B 130 -4.403 4.506 3.804 1.00 30.51 C ATOM 931 O CYS B 130 -3.672 4.835 2.854 1.00 61.15 O ATOM 932 CB CYS B 130 -3.458 5.004 6.098 1.00 34.21 C ATOM 933 SG CYS B 130 -2.184 6.199 5.679 1.00 14.25 S ATOM 0 H CYS B 130 -1.931 3.673 4.162 1.00 2.22 H new ATOM 0 HA CYS B 130 -4.526 3.294 5.545 1.00 43.52 H new ATOM 0 HB2 CYS B 130 -4.370 5.552 6.335 1.00 34.21 H new ATOM 0 HB3 CYS B 130 -3.151 4.488 7.008 1.00 34.21 H new ATOM 938 N CYS B 131 -5.686 4.590 3.757 1.00 34.10 N ATOM 939 CA CYS B 131 -6.296 5.020 2.552 1.00 21.20 C ATOM 940 C CYS B 131 -7.394 5.996 2.856 1.00 34.23 C ATOM 941 O CYS B 131 -8.065 5.889 3.901 1.00 4.52 O ATOM 942 CB CYS B 131 -6.820 3.806 1.783 1.00 42.12 C ATOM 943 SG CYS B 131 -7.239 4.152 0.054 1.00 72.14 S ATOM 0 H CYS B 131 -6.322 4.371 4.524 1.00 34.10 H new ATOM 0 HA CYS B 131 -5.563 5.528 1.926 1.00 21.20 H new ATOM 0 HB2 CYS B 131 -6.068 3.018 1.813 1.00 42.12 H new ATOM 0 HB3 CYS B 131 -7.705 3.422 2.290 1.00 42.12 H new ATOM 948 N ARG B 132 -7.574 6.953 1.984 1.00 51.10 N ATOM 949 CA ARG B 132 -8.569 7.961 2.184 1.00 63.34 C ATOM 950 C ARG B 132 -9.749 7.739 1.236 1.00 40.25 C ATOM 951 O ARG B 132 -10.720 7.064 1.647 1.00 38.30 O ATOM 952 CB ARG B 132 -7.947 9.384 2.092 1.00 74.32 C ATOM 953 CG ARG B 132 -7.282 9.727 0.767 1.00 62.11 C ATOM 954 CD ARG B 132 -6.602 11.090 0.814 1.00 21.14 C ATOM 955 NE ARG B 132 -7.524 12.179 1.179 1.00 53.20 N ATOM 956 CZ ARG B 132 -7.445 13.439 0.716 1.00 11.13 C ATOM 957 NH1 ARG B 132 -6.527 13.763 -0.188 1.00 45.53 N ATOM 958 NH2 ARG B 132 -8.290 14.363 1.161 1.00 12.50 N ATOM 959 OXT ARG B 132 -9.700 8.167 0.075 1.00 38.30 O ATOM 0 H ARG B 132 -7.037 7.051 1.123 1.00 51.10 H new ATOM 0 HA ARG B 132 -8.969 7.881 3.195 1.00 63.34 H new ATOM 0 HB2 ARG B 132 -8.731 10.117 2.285 1.00 74.32 H new ATOM 0 HB3 ARG B 132 -7.209 9.490 2.887 1.00 74.32 H new ATOM 0 HG2 ARG B 132 -6.546 8.962 0.520 1.00 62.11 H new ATOM 0 HG3 ARG B 132 -8.028 9.720 -0.027 1.00 62.11 H new ATOM 0 HD2 ARG B 132 -5.784 11.057 1.533 1.00 21.14 H new ATOM 0 HD3 ARG B 132 -6.162 11.305 -0.160 1.00 21.14 H new ATOM 0 HE ARG B 132 -8.278 11.961 1.831 1.00 53.20 H new ATOM 0 HH11 ARG B 132 -5.879 13.055 -0.533 1.00 45.53 H new ATOM 0 HH12 ARG B 132 -6.470 14.720 -0.537 1.00 45.53 H new ATOM 0 HH21 ARG B 132 -8.998 14.116 1.853 1.00 12.50 H new ATOM 0 HH22 ARG B 132 -8.231 15.319 0.811 1.00 12.50 H new TER 973 ARG B 132