USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 482 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 134:sc= 0.0237 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -110:sc= -2.14! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0234 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 163:sc= 1.2 USER MOD Single : A 23 SER OG : rot 10:sc= 0.965 USER MOD Single : A 27 TYR OH : rot 180:sc= 0.328 USER MOD Single : B 102 THR OG1 : rot 180:sc= 0 USER MOD Single : B 104 TYR OH : rot 180:sc= -0.342 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 -1:sc= 0.26 USER MOD Single : B 117 SER OG : rot 166:sc= 1.43 USER MOD Single : B 123 SER OG : rot 12:sc= 1.04 USER MOD Single : B 127 TYR OH : rot 180:sc=-0.00368 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.621 -1.247 5.186 1.00 63.03 N ATOM 2 CA ALA A 1 -10.899 -1.128 3.927 1.00 42.44 C ATOM 3 C ALA A 1 -9.883 -2.235 3.837 1.00 14.44 C ATOM 4 O ALA A 1 -9.172 -2.499 4.805 1.00 23.20 O ATOM 5 CB ALA A 1 -10.192 0.222 3.843 1.00 32.44 C ATOM 0 H1 ALA A 1 -11.685 -0.313 5.639 1.00 63.03 H new ATOM 0 H2 ALA A 1 -12.579 -1.610 5.004 1.00 63.03 H new ATOM 0 H3 ALA A 1 -11.116 -1.903 5.815 1.00 63.03 H new ATOM 0 HA ALA A 1 -11.607 -1.202 3.101 1.00 42.44 H new ATOM 0 HB1 ALA A 1 -9.657 0.294 2.896 1.00 32.44 H new ATOM 0 HB2 ALA A 1 -10.929 1.023 3.906 1.00 32.44 H new ATOM 0 HB3 ALA A 1 -9.485 0.314 4.667 1.00 32.44 H new ATOM 13 N THR A 2 -9.814 -2.900 2.724 1.00 12.24 N ATOM 14 CA THR A 2 -8.814 -3.905 2.553 1.00 25.31 C ATOM 15 C THR A 2 -7.930 -3.512 1.390 1.00 51.25 C ATOM 16 O THR A 2 -8.367 -3.500 0.243 1.00 44.43 O ATOM 17 CB THR A 2 -9.462 -5.278 2.270 1.00 64.31 C ATOM 18 OG1 THR A 2 -10.387 -5.599 3.318 1.00 73.34 O ATOM 19 CG2 THR A 2 -8.408 -6.375 2.172 1.00 74.55 C ATOM 0 H THR A 2 -10.435 -2.765 1.926 1.00 12.24 H new ATOM 0 HA THR A 2 -8.226 -3.987 3.467 1.00 25.31 H new ATOM 0 HB THR A 2 -9.985 -5.217 1.316 1.00 64.31 H new ATOM 0 HG1 THR A 2 -10.798 -6.470 3.136 1.00 73.34 H new ATOM 0 HG21 THR A 2 -8.894 -7.330 1.972 1.00 74.55 H new ATOM 0 HG22 THR A 2 -7.716 -6.144 1.362 1.00 74.55 H new ATOM 0 HG23 THR A 2 -7.859 -6.437 3.112 1.00 74.55 H new ATOM 27 N CYS A 3 -6.713 -3.193 1.677 1.00 42.51 N ATOM 28 CA CYS A 3 -5.781 -2.808 0.658 1.00 74.11 C ATOM 29 C CYS A 3 -4.590 -3.743 0.796 1.00 13.21 C ATOM 30 O CYS A 3 -4.470 -4.429 1.824 1.00 3.04 O ATOM 31 CB CYS A 3 -5.297 -1.346 0.859 1.00 35.21 C ATOM 32 SG CYS A 3 -6.567 0.007 1.094 1.00 34.11 S ATOM 0 H CYS A 3 -6.331 -3.190 2.623 1.00 42.51 H new ATOM 0 HA CYS A 3 -6.250 -2.869 -0.324 1.00 74.11 H new ATOM 0 HB2 CYS A 3 -4.639 -1.334 1.728 1.00 35.21 H new ATOM 0 HB3 CYS A 3 -4.689 -1.079 -0.005 1.00 35.21 H new ATOM 37 N TYR A 4 -3.724 -3.790 -0.191 1.00 43.24 N ATOM 38 CA TYR A 4 -2.543 -4.620 -0.111 1.00 51.13 C ATOM 39 C TYR A 4 -1.474 -4.159 -1.062 1.00 54.22 C ATOM 40 O TYR A 4 -1.771 -3.529 -2.098 1.00 52.51 O ATOM 41 CB TYR A 4 -2.835 -6.133 -0.244 1.00 41.14 C ATOM 42 CG TYR A 4 -3.586 -6.575 -1.482 1.00 44.42 C ATOM 43 CD1 TYR A 4 -2.948 -6.706 -2.705 1.00 74.13 C ATOM 44 CD2 TYR A 4 -4.934 -6.900 -1.408 1.00 73.40 C ATOM 45 CE1 TYR A 4 -3.629 -7.148 -3.818 1.00 3.33 C ATOM 46 CE2 TYR A 4 -5.627 -7.335 -2.515 1.00 50.11 C ATOM 47 CZ TYR A 4 -4.977 -7.462 -3.716 1.00 13.35 C ATOM 48 OH TYR A 4 -5.668 -7.923 -4.823 1.00 11.22 O ATOM 0 H TYR A 4 -3.815 -3.263 -1.059 1.00 43.24 H new ATOM 0 HA TYR A 4 -2.158 -4.493 0.901 1.00 51.13 H new ATOM 0 HB2 TYR A 4 -1.885 -6.667 -0.214 1.00 41.14 H new ATOM 0 HB3 TYR A 4 -3.405 -6.447 0.630 1.00 41.14 H new ATOM 0 HD1 TYR A 4 -1.900 -6.458 -2.787 1.00 74.13 H new ATOM 0 HD2 TYR A 4 -5.449 -6.810 -0.463 1.00 73.40 H new ATOM 0 HE1 TYR A 4 -3.117 -7.249 -4.764 1.00 3.33 H new ATOM 0 HE2 TYR A 4 -6.677 -7.575 -2.438 1.00 50.11 H new ATOM 0 HH TYR A 4 -6.302 -7.238 -5.122 1.00 11.22 H new ATOM 58 N CYS A 5 -0.249 -4.441 -0.700 1.00 15.41 N ATOM 59 CA CYS A 5 0.898 -4.047 -1.466 1.00 45.15 C ATOM 60 C CYS A 5 1.187 -5.122 -2.506 1.00 42.12 C ATOM 61 O CYS A 5 1.592 -6.239 -2.167 1.00 44.25 O ATOM 62 CB CYS A 5 2.102 -3.882 -0.531 1.00 21.00 C ATOM 63 SG CYS A 5 1.761 -2.866 0.940 1.00 70.41 S ATOM 0 H CYS A 5 -0.020 -4.959 0.149 1.00 15.41 H new ATOM 0 HA CYS A 5 0.707 -3.098 -1.967 1.00 45.15 H new ATOM 0 HB2 CYS A 5 2.437 -4.868 -0.209 1.00 21.00 H new ATOM 0 HB3 CYS A 5 2.923 -3.432 -1.089 1.00 21.00 H new ATOM 68 N ARG A 6 0.940 -4.801 -3.745 1.00 60.03 N ATOM 69 CA ARG A 6 1.147 -5.726 -4.842 1.00 23.31 C ATOM 70 C ARG A 6 2.381 -5.350 -5.631 1.00 42.40 C ATOM 71 O ARG A 6 2.727 -4.185 -5.730 1.00 53.32 O ATOM 72 CB ARG A 6 -0.072 -5.758 -5.767 1.00 0.25 C ATOM 73 CG ARG A 6 -0.591 -4.386 -6.098 1.00 62.41 C ATOM 74 CD ARG A 6 -1.537 -4.385 -7.248 1.00 4.03 C ATOM 75 NE ARG A 6 -2.156 -3.066 -7.444 1.00 22.00 N ATOM 76 CZ ARG A 6 -2.529 -2.569 -8.626 1.00 52.14 C ATOM 77 NH1 ARG A 6 -2.058 -3.097 -9.748 1.00 44.55 N ATOM 78 NH2 ARG A 6 -3.300 -1.493 -8.679 1.00 11.51 N ATOM 0 H ARG A 6 0.588 -3.888 -4.032 1.00 60.03 H new ATOM 0 HA ARG A 6 1.288 -6.720 -4.418 1.00 23.31 H new ATOM 0 HB2 ARG A 6 0.192 -6.274 -6.690 1.00 0.25 H new ATOM 0 HB3 ARG A 6 -0.865 -6.337 -5.294 1.00 0.25 H new ATOM 0 HG2 ARG A 6 -1.091 -3.972 -5.223 1.00 62.41 H new ATOM 0 HG3 ARG A 6 0.250 -3.730 -6.325 1.00 62.41 H new ATOM 0 HD2 ARG A 6 -1.007 -4.676 -8.155 1.00 4.03 H new ATOM 0 HD3 ARG A 6 -2.315 -5.130 -7.080 1.00 4.03 H new ATOM 0 HE ARG A 6 -2.312 -2.489 -6.618 1.00 22.00 H new ATOM 0 HH11 ARG A 6 -1.410 -3.884 -9.709 1.00 44.55 H new ATOM 0 HH12 ARG A 6 -2.344 -2.716 -10.650 1.00 44.55 H new ATOM 0 HH21 ARG A 6 -3.609 -1.044 -7.817 1.00 11.51 H new ATOM 0 HH22 ARG A 6 -3.585 -1.114 -9.582 1.00 11.51 H new ATOM 92 N THR A 7 3.016 -6.328 -6.202 1.00 13.31 N ATOM 93 CA THR A 7 4.222 -6.131 -6.969 1.00 42.14 C ATOM 94 C THR A 7 3.912 -5.878 -8.447 1.00 72.44 C ATOM 95 O THR A 7 4.801 -5.580 -9.246 1.00 12.13 O ATOM 96 CB THR A 7 5.120 -7.365 -6.823 1.00 32.53 C ATOM 97 OG1 THR A 7 4.341 -8.543 -7.099 1.00 23.44 O ATOM 98 CG2 THR A 7 5.676 -7.448 -5.415 1.00 25.15 C ATOM 0 H THR A 7 2.712 -7.300 -6.151 1.00 13.31 H new ATOM 0 HA THR A 7 4.736 -5.250 -6.585 1.00 42.14 H new ATOM 0 HB THR A 7 5.951 -7.290 -7.524 1.00 32.53 H new ATOM 0 HG1 THR A 7 4.907 -9.338 -7.010 1.00 23.44 H new ATOM 0 HG21 THR A 7 6.312 -8.329 -5.326 1.00 25.15 H new ATOM 0 HG22 THR A 7 6.263 -6.554 -5.202 1.00 25.15 H new ATOM 0 HG23 THR A 7 4.854 -7.520 -4.703 1.00 25.15 H new ATOM 106 N GLY A 8 2.662 -5.975 -8.791 1.00 72.44 N ATOM 107 CA GLY A 8 2.259 -5.801 -10.135 1.00 42.31 C ATOM 108 C GLY A 8 0.803 -5.538 -10.207 1.00 3.54 C ATOM 109 O GLY A 8 0.335 -4.501 -9.751 1.00 21.42 O ATOM 0 H GLY A 8 1.902 -6.177 -8.141 1.00 72.44 H new ATOM 0 HA2 GLY A 8 2.807 -4.972 -10.581 1.00 42.31 H new ATOM 0 HA3 GLY A 8 2.503 -6.692 -10.713 1.00 42.31 H new ATOM 113 N ARG A 9 0.073 -6.469 -10.715 1.00 62.40 N ATOM 114 CA ARG A 9 -1.350 -6.309 -10.840 1.00 22.33 C ATOM 115 C ARG A 9 -2.031 -7.005 -9.674 1.00 3.21 C ATOM 116 O ARG A 9 -1.365 -7.594 -8.829 1.00 73.44 O ATOM 117 CB ARG A 9 -1.856 -6.923 -12.150 1.00 32.11 C ATOM 118 CG ARG A 9 -1.594 -8.418 -12.240 1.00 50.43 C ATOM 119 CD ARG A 9 -2.193 -9.039 -13.483 1.00 71.40 C ATOM 120 NE ARG A 9 -1.938 -10.481 -13.524 1.00 65.11 N ATOM 121 CZ ARG A 9 -2.671 -11.382 -14.187 1.00 13.43 C ATOM 122 NH1 ARG A 9 -3.749 -11.006 -14.862 1.00 65.13 N ATOM 123 NH2 ARG A 9 -2.327 -12.667 -14.163 1.00 54.05 N ATOM 0 H ARG A 9 0.434 -7.360 -11.056 1.00 62.40 H new ATOM 0 HA ARG A 9 -1.582 -5.244 -10.840 1.00 22.33 H new ATOM 0 HB2 ARG A 9 -2.927 -6.740 -12.242 1.00 32.11 H new ATOM 0 HB3 ARG A 9 -1.374 -6.423 -12.990 1.00 32.11 H new ATOM 0 HG2 ARG A 9 -0.519 -8.596 -12.231 1.00 50.43 H new ATOM 0 HG3 ARG A 9 -2.006 -8.909 -11.358 1.00 50.43 H new ATOM 0 HD2 ARG A 9 -3.267 -8.855 -13.504 1.00 71.40 H new ATOM 0 HD3 ARG A 9 -1.771 -8.566 -14.370 1.00 71.40 H new ATOM 0 HE ARG A 9 -1.133 -10.827 -13.002 1.00 65.11 H new ATOM 0 HH11 ARG A 9 -4.024 -10.024 -14.878 1.00 65.13 H new ATOM 0 HH12 ARG A 9 -4.303 -11.699 -15.365 1.00 65.13 H new ATOM 0 HH21 ARG A 9 -1.504 -12.965 -13.639 1.00 54.05 H new ATOM 0 HH22 ARG A 9 -2.886 -13.354 -14.669 1.00 54.05 H new ATOM 137 N CYS A 10 -3.327 -6.916 -9.615 1.00 3.33 N ATOM 138 CA CYS A 10 -4.083 -7.626 -8.627 1.00 43.22 C ATOM 139 C CYS A 10 -5.390 -8.011 -9.231 1.00 1.13 C ATOM 140 O CYS A 10 -5.915 -7.262 -10.084 1.00 34.33 O ATOM 141 CB CYS A 10 -4.271 -6.807 -7.336 1.00 22.44 C ATOM 142 SG CYS A 10 -4.980 -5.168 -7.537 1.00 34.34 S ATOM 0 H CYS A 10 -3.889 -6.349 -10.250 1.00 3.33 H new ATOM 0 HA CYS A 10 -3.535 -8.520 -8.328 1.00 43.22 H new ATOM 0 HB2 CYS A 10 -4.908 -7.376 -6.658 1.00 22.44 H new ATOM 0 HB3 CYS A 10 -3.301 -6.704 -6.850 1.00 22.44 H new ATOM 147 N ALA A 11 -5.915 -9.163 -8.851 1.00 24.43 N ATOM 148 CA ALA A 11 -7.166 -9.627 -9.398 1.00 24.31 C ATOM 149 C ALA A 11 -8.324 -8.834 -8.834 1.00 13.12 C ATOM 150 O ALA A 11 -8.916 -9.191 -7.804 1.00 0.44 O ATOM 151 CB ALA A 11 -7.353 -11.124 -9.210 1.00 10.12 C ATOM 0 H ALA A 11 -5.491 -9.789 -8.167 1.00 24.43 H new ATOM 0 HA ALA A 11 -7.140 -9.457 -10.474 1.00 24.31 H new ATOM 0 HB1 ALA A 11 -8.309 -11.428 -9.637 1.00 10.12 H new ATOM 0 HB2 ALA A 11 -6.545 -11.657 -9.711 1.00 10.12 H new ATOM 0 HB3 ALA A 11 -7.339 -11.362 -8.146 1.00 10.12 H new ATOM 157 N THR A 12 -8.565 -7.725 -9.485 1.00 30.35 N ATOM 158 CA THR A 12 -9.594 -6.774 -9.185 1.00 62.54 C ATOM 159 C THR A 12 -9.359 -5.572 -10.116 1.00 10.13 C ATOM 160 O THR A 12 -10.314 -4.979 -10.643 1.00 4.22 O ATOM 161 CB THR A 12 -9.619 -6.341 -7.654 1.00 41.01 C ATOM 162 OG1 THR A 12 -10.761 -5.519 -7.369 1.00 12.23 O ATOM 163 CG2 THR A 12 -8.353 -5.605 -7.233 1.00 34.44 C ATOM 0 H THR A 12 -8.007 -7.448 -10.293 1.00 30.35 H new ATOM 0 HA THR A 12 -10.574 -7.221 -9.354 1.00 62.54 H new ATOM 0 HB THR A 12 -9.679 -7.265 -7.079 1.00 41.01 H new ATOM 0 HG1 THR A 12 -10.755 -5.267 -6.422 1.00 12.23 H new ATOM 0 HG21 THR A 12 -8.423 -5.333 -6.180 1.00 34.44 H new ATOM 0 HG22 THR A 12 -7.489 -6.252 -7.384 1.00 34.44 H new ATOM 0 HG23 THR A 12 -8.240 -4.703 -7.834 1.00 34.44 H new ATOM 171 N ARG A 13 -8.044 -5.267 -10.365 1.00 75.22 N ATOM 172 CA ARG A 13 -7.600 -4.205 -11.296 1.00 61.24 C ATOM 173 C ARG A 13 -8.214 -2.831 -11.019 1.00 13.11 C ATOM 174 O ARG A 13 -8.886 -2.616 -9.996 1.00 13.43 O ATOM 175 CB ARG A 13 -7.898 -4.603 -12.741 1.00 31.01 C ATOM 176 CG ARG A 13 -7.015 -5.672 -13.342 1.00 74.33 C ATOM 177 CD ARG A 13 -5.598 -5.166 -13.519 1.00 15.01 C ATOM 178 NE ARG A 13 -4.785 -6.066 -14.334 1.00 64.15 N ATOM 179 CZ ARG A 13 -3.711 -5.670 -15.036 1.00 15.31 C ATOM 180 NH1 ARG A 13 -3.297 -4.408 -14.963 1.00 70.42 N ATOM 181 NH2 ARG A 13 -3.070 -6.527 -15.819 1.00 23.25 N ATOM 0 H ARG A 13 -7.271 -5.759 -9.918 1.00 75.22 H new ATOM 0 HA ARG A 13 -6.526 -4.109 -11.133 1.00 61.24 H new ATOM 0 HB2 ARG A 13 -8.932 -4.945 -12.794 1.00 31.01 H new ATOM 0 HB3 ARG A 13 -7.825 -3.711 -13.363 1.00 31.01 H new ATOM 0 HG2 ARG A 13 -7.014 -6.552 -12.699 1.00 74.33 H new ATOM 0 HG3 ARG A 13 -7.418 -5.982 -14.306 1.00 74.33 H new ATOM 0 HD2 ARG A 13 -5.622 -4.180 -13.984 1.00 15.01 H new ATOM 0 HD3 ARG A 13 -5.133 -5.046 -12.541 1.00 15.01 H new ATOM 0 HE ARG A 13 -5.048 -7.051 -14.372 1.00 64.15 H new ATOM 0 HH11 ARG A 13 -3.795 -3.741 -14.374 1.00 70.42 H new ATOM 0 HH12 ARG A 13 -2.481 -4.107 -15.496 1.00 70.42 H new ATOM 0 HH21 ARG A 13 -3.392 -7.492 -15.890 1.00 23.25 H new ATOM 0 HH22 ARG A 13 -2.255 -6.221 -16.350 1.00 23.25 H new ATOM 195 N GLU A 14 -7.916 -1.898 -11.934 1.00 63.11 N ATOM 196 CA GLU A 14 -8.475 -0.544 -11.984 1.00 1.34 C ATOM 197 C GLU A 14 -8.013 0.366 -10.855 1.00 44.43 C ATOM 198 O GLU A 14 -7.466 1.442 -11.103 1.00 24.33 O ATOM 199 CB GLU A 14 -10.002 -0.574 -12.079 1.00 54.25 C ATOM 200 CG GLU A 14 -10.510 -1.303 -13.302 1.00 45.03 C ATOM 201 CD GLU A 14 -12.003 -1.294 -13.406 1.00 44.31 C ATOM 202 OE1 GLU A 14 -12.654 -2.170 -12.816 1.00 23.21 O ATOM 203 OE2 GLU A 14 -12.556 -0.409 -14.097 1.00 20.42 O ATOM 0 H GLU A 14 -7.253 -2.075 -12.688 1.00 63.11 H new ATOM 0 HA GLU A 14 -8.075 -0.102 -12.897 1.00 1.34 H new ATOM 0 HB2 GLU A 14 -10.405 -1.051 -11.186 1.00 54.25 H new ATOM 0 HB3 GLU A 14 -10.379 0.449 -12.091 1.00 54.25 H new ATOM 0 HG2 GLU A 14 -10.086 -0.844 -14.195 1.00 45.03 H new ATOM 0 HG3 GLU A 14 -10.159 -2.334 -13.276 1.00 45.03 H new ATOM 210 N SER A 15 -8.208 -0.055 -9.644 1.00 5.22 N ATOM 211 CA SER A 15 -7.909 0.757 -8.519 1.00 4.31 C ATOM 212 C SER A 15 -6.421 0.741 -8.159 1.00 41.25 C ATOM 213 O SER A 15 -5.997 0.019 -7.268 1.00 61.23 O ATOM 214 CB SER A 15 -8.760 0.347 -7.317 1.00 74.32 C ATOM 215 OG SER A 15 -10.149 0.333 -7.650 1.00 23.11 O ATOM 0 H SER A 15 -8.581 -0.976 -9.413 1.00 5.22 H new ATOM 0 HA SER A 15 -8.156 1.782 -8.795 1.00 4.31 H new ATOM 0 HB2 SER A 15 -8.456 -0.641 -6.972 1.00 74.32 H new ATOM 0 HB3 SER A 15 -8.588 1.039 -6.493 1.00 74.32 H new ATOM 0 HG SER A 15 -10.671 0.066 -6.865 1.00 23.11 H new ATOM 221 N LEU A 16 -5.626 1.459 -8.908 1.00 15.50 N ATOM 222 CA LEU A 16 -4.267 1.679 -8.508 1.00 21.45 C ATOM 223 C LEU A 16 -4.304 2.998 -7.815 1.00 63.22 C ATOM 224 O LEU A 16 -4.501 4.039 -8.430 1.00 64.30 O ATOM 225 CB LEU A 16 -3.274 1.627 -9.706 1.00 15.42 C ATOM 226 CG LEU A 16 -1.736 1.696 -9.425 1.00 11.05 C ATOM 227 CD1 LEU A 16 -0.989 1.493 -10.718 1.00 74.01 C ATOM 228 CD2 LEU A 16 -1.329 3.038 -8.840 1.00 20.00 C ATOM 0 H LEU A 16 -5.895 1.896 -9.789 1.00 15.50 H new ATOM 0 HA LEU A 16 -3.890 0.894 -7.852 1.00 21.45 H new ATOM 0 HB2 LEU A 16 -3.467 0.704 -10.252 1.00 15.42 H new ATOM 0 HB3 LEU A 16 -3.523 2.451 -10.375 1.00 15.42 H new ATOM 0 HG LEU A 16 -1.493 0.916 -8.703 1.00 11.05 H new ATOM 0 HD11 LEU A 16 0.084 1.540 -10.530 1.00 74.01 H new ATOM 0 HD12 LEU A 16 -1.242 0.518 -11.135 1.00 74.01 H new ATOM 0 HD13 LEU A 16 -1.268 2.274 -11.426 1.00 74.01 H new ATOM 0 HD21 LEU A 16 -0.254 3.045 -8.659 1.00 20.00 H new ATOM 0 HD22 LEU A 16 -1.585 3.833 -9.541 1.00 20.00 H new ATOM 0 HD23 LEU A 16 -1.856 3.200 -7.900 1.00 20.00 H new ATOM 240 N SER A 17 -4.164 2.938 -6.558 1.00 34.00 N ATOM 241 CA SER A 17 -4.412 4.065 -5.716 1.00 74.35 C ATOM 242 C SER A 17 -3.159 4.622 -5.081 1.00 73.43 C ATOM 243 O SER A 17 -3.202 5.645 -4.396 1.00 53.22 O ATOM 244 CB SER A 17 -5.415 3.630 -4.675 1.00 15.05 C ATOM 245 OG SER A 17 -5.009 2.405 -4.085 1.00 51.11 O ATOM 0 H SER A 17 -3.870 2.098 -6.059 1.00 34.00 H new ATOM 0 HA SER A 17 -4.804 4.885 -6.318 1.00 74.35 H new ATOM 0 HB2 SER A 17 -5.510 4.398 -3.907 1.00 15.05 H new ATOM 0 HB3 SER A 17 -6.398 3.514 -5.132 1.00 15.05 H new ATOM 0 HG SER A 17 -5.491 2.273 -3.242 1.00 51.11 H new ATOM 251 N GLY A 18 -2.071 3.954 -5.278 1.00 50.52 N ATOM 252 CA GLY A 18 -0.843 4.405 -4.733 1.00 22.43 C ATOM 253 C GLY A 18 0.267 3.533 -5.174 1.00 64.41 C ATOM 254 O GLY A 18 0.018 2.424 -5.679 1.00 23.45 O ATOM 0 H GLY A 18 -2.012 3.090 -5.816 1.00 50.52 H new ATOM 0 HA2 GLY A 18 -0.654 5.432 -5.046 1.00 22.43 H new ATOM 0 HA3 GLY A 18 -0.900 4.409 -3.645 1.00 22.43 H new ATOM 258 N VAL A 19 1.466 4.011 -5.025 1.00 72.41 N ATOM 259 CA VAL A 19 2.654 3.269 -5.349 1.00 42.12 C ATOM 260 C VAL A 19 3.749 3.549 -4.361 1.00 60.30 C ATOM 261 O VAL A 19 3.828 4.639 -3.764 1.00 21.42 O ATOM 262 CB VAL A 19 3.199 3.539 -6.783 1.00 15.11 C ATOM 263 CG1 VAL A 19 2.320 2.918 -7.840 1.00 5.42 C ATOM 264 CG2 VAL A 19 3.354 5.027 -7.040 1.00 34.32 C ATOM 0 H VAL A 19 1.653 4.948 -4.667 1.00 72.41 H new ATOM 0 HA VAL A 19 2.352 2.223 -5.305 1.00 42.12 H new ATOM 0 HB VAL A 19 4.182 3.071 -6.843 1.00 15.11 H new ATOM 0 HG11 VAL A 19 2.733 3.128 -8.826 1.00 5.42 H new ATOM 0 HG12 VAL A 19 2.275 1.840 -7.688 1.00 5.42 H new ATOM 0 HG13 VAL A 19 1.316 3.337 -7.770 1.00 5.42 H new ATOM 0 HG21 VAL A 19 3.736 5.184 -8.049 1.00 34.32 H new ATOM 0 HG22 VAL A 19 2.385 5.517 -6.938 1.00 34.32 H new ATOM 0 HG23 VAL A 19 4.052 5.450 -6.318 1.00 34.32 H new ATOM 274 N CYS A 20 4.550 2.582 -4.168 1.00 44.20 N ATOM 275 CA CYS A 20 5.702 2.678 -3.345 1.00 63.24 C ATOM 276 C CYS A 20 6.791 1.825 -3.910 1.00 32.20 C ATOM 277 O CYS A 20 6.673 0.618 -3.989 1.00 23.21 O ATOM 278 CB CYS A 20 5.400 2.343 -1.857 1.00 15.30 C ATOM 279 SG CYS A 20 4.440 0.831 -1.538 1.00 75.51 S ATOM 0 H CYS A 20 4.425 1.662 -4.591 1.00 44.20 H new ATOM 0 HA CYS A 20 6.039 3.715 -3.344 1.00 63.24 H new ATOM 0 HB2 CYS A 20 6.349 2.261 -1.327 1.00 15.30 H new ATOM 0 HB3 CYS A 20 4.863 3.185 -1.421 1.00 15.30 H new ATOM 284 N GLU A 21 7.839 2.437 -4.330 1.00 5.33 N ATOM 285 CA GLU A 21 8.923 1.698 -4.866 1.00 44.01 C ATOM 286 C GLU A 21 9.915 1.493 -3.792 1.00 60.02 C ATOM 287 O GLU A 21 10.406 2.444 -3.167 1.00 53.24 O ATOM 288 CB GLU A 21 9.493 2.370 -6.120 1.00 41.41 C ATOM 289 CG GLU A 21 10.732 1.700 -6.750 1.00 45.34 C ATOM 290 CD GLU A 21 12.050 2.081 -6.086 1.00 74.23 C ATOM 291 OE1 GLU A 21 12.550 3.191 -6.357 1.00 5.50 O ATOM 292 OE2 GLU A 21 12.603 1.292 -5.288 1.00 75.23 O ATOM 0 H GLU A 21 7.969 3.449 -4.313 1.00 5.33 H new ATOM 0 HA GLU A 21 8.590 0.718 -5.209 1.00 44.01 H new ATOM 0 HB2 GLU A 21 8.706 2.412 -6.873 1.00 41.41 H new ATOM 0 HB3 GLU A 21 9.750 3.399 -5.870 1.00 41.41 H new ATOM 0 HG2 GLU A 21 10.612 0.618 -6.700 1.00 45.34 H new ATOM 0 HG3 GLU A 21 10.779 1.967 -7.806 1.00 45.34 H new ATOM 299 N ILE A 22 10.171 0.255 -3.540 1.00 23.11 N ATOM 300 CA ILE A 22 10.975 -0.146 -2.442 1.00 70.14 C ATOM 301 C ILE A 22 11.956 -1.182 -2.939 1.00 30.52 C ATOM 302 O ILE A 22 11.558 -2.167 -3.572 1.00 75.13 O ATOM 303 CB ILE A 22 10.088 -0.778 -1.331 1.00 0.10 C ATOM 304 CG1 ILE A 22 8.861 0.119 -1.059 1.00 50.35 C ATOM 305 CG2 ILE A 22 10.906 -0.960 -0.051 1.00 41.50 C ATOM 306 CD1 ILE A 22 7.874 -0.483 -0.134 1.00 0.54 C ATOM 0 H ILE A 22 9.820 -0.520 -4.103 1.00 23.11 H new ATOM 0 HA ILE A 22 11.495 0.717 -2.027 1.00 70.14 H new ATOM 0 HB ILE A 22 9.739 -1.754 -1.667 1.00 0.10 H new ATOM 0 HG12 ILE A 22 9.201 1.068 -0.645 1.00 50.35 H new ATOM 0 HG13 ILE A 22 8.369 0.342 -2.006 1.00 50.35 H new ATOM 0 HG21 ILE A 22 10.278 -1.403 0.722 1.00 41.50 H new ATOM 0 HG22 ILE A 22 11.753 -1.616 -0.251 1.00 41.50 H new ATOM 0 HG23 ILE A 22 11.270 0.009 0.289 1.00 41.50 H new ATOM 0 HD11 ILE A 22 7.041 0.206 0.008 1.00 0.54 H new ATOM 0 HD12 ILE A 22 7.504 -1.418 -0.555 1.00 0.54 H new ATOM 0 HD13 ILE A 22 8.349 -0.681 0.827 1.00 0.54 H new ATOM 318 N SER A 23 13.213 -0.954 -2.663 1.00 12.35 N ATOM 319 CA SER A 23 14.336 -1.816 -3.075 1.00 14.15 C ATOM 320 C SER A 23 14.340 -2.118 -4.602 1.00 72.45 C ATOM 321 O SER A 23 14.795 -3.181 -5.036 1.00 13.02 O ATOM 322 CB SER A 23 14.370 -3.122 -2.219 1.00 22.14 C ATOM 323 OG SER A 23 13.162 -3.879 -2.311 1.00 42.25 O ATOM 0 H SER A 23 13.514 -0.140 -2.127 1.00 12.35 H new ATOM 0 HA SER A 23 15.254 -1.261 -2.884 1.00 14.15 H new ATOM 0 HB2 SER A 23 15.206 -3.741 -2.543 1.00 22.14 H new ATOM 0 HB3 SER A 23 14.551 -2.862 -1.176 1.00 22.14 H new ATOM 0 HG SER A 23 12.595 -3.505 -3.017 1.00 42.25 H new ATOM 329 N GLY A 24 13.871 -1.156 -5.402 1.00 33.40 N ATOM 330 CA GLY A 24 13.885 -1.299 -6.850 1.00 74.51 C ATOM 331 C GLY A 24 12.634 -1.947 -7.391 1.00 70.13 C ATOM 332 O GLY A 24 12.435 -2.032 -8.616 1.00 52.13 O ATOM 0 H GLY A 24 13.480 -0.275 -5.068 1.00 33.40 H new ATOM 0 HA2 GLY A 24 14.004 -0.316 -7.305 1.00 74.51 H new ATOM 0 HA3 GLY A 24 14.751 -1.893 -7.143 1.00 74.51 H new ATOM 336 N ARG A 25 11.794 -2.400 -6.508 1.00 41.12 N ATOM 337 CA ARG A 25 10.582 -3.061 -6.880 1.00 34.54 C ATOM 338 C ARG A 25 9.427 -2.104 -6.680 1.00 12.35 C ATOM 339 O ARG A 25 9.371 -1.403 -5.665 1.00 30.32 O ATOM 340 CB ARG A 25 10.403 -4.310 -6.024 1.00 32.23 C ATOM 341 CG ARG A 25 9.216 -5.154 -6.408 1.00 52.33 C ATOM 342 CD ARG A 25 9.133 -6.405 -5.558 1.00 55.13 C ATOM 343 NE ARG A 25 10.299 -7.276 -5.733 1.00 74.43 N ATOM 344 CZ ARG A 25 10.830 -8.046 -4.778 1.00 14.42 C ATOM 345 NH1 ARG A 25 10.329 -8.028 -3.544 1.00 2.02 N ATOM 346 NH2 ARG A 25 11.872 -8.827 -5.061 1.00 41.24 N ATOM 0 H ARG A 25 11.934 -2.320 -5.501 1.00 41.12 H new ATOM 0 HA ARG A 25 10.618 -3.363 -7.927 1.00 34.54 H new ATOM 0 HB2 ARG A 25 11.305 -4.918 -6.094 1.00 32.23 H new ATOM 0 HB3 ARG A 25 10.300 -4.011 -4.981 1.00 32.23 H new ATOM 0 HG2 ARG A 25 8.301 -4.573 -6.294 1.00 52.33 H new ATOM 0 HG3 ARG A 25 9.288 -5.430 -7.460 1.00 52.33 H new ATOM 0 HD2 ARG A 25 9.047 -6.123 -4.509 1.00 55.13 H new ATOM 0 HD3 ARG A 25 8.229 -6.957 -5.815 1.00 55.13 H new ATOM 0 HE ARG A 25 10.738 -7.296 -6.653 1.00 74.43 H new ATOM 0 HH11 ARG A 25 9.536 -7.425 -3.324 1.00 2.02 H new ATOM 0 HH12 ARG A 25 10.738 -8.618 -2.819 1.00 2.02 H new ATOM 0 HH21 ARG A 25 12.262 -8.836 -6.004 1.00 41.24 H new ATOM 0 HH22 ARG A 25 12.280 -9.416 -4.335 1.00 41.24 H new ATOM 360 N LEU A 26 8.514 -2.066 -7.614 1.00 45.42 N ATOM 361 CA LEU A 26 7.430 -1.140 -7.524 1.00 12.03 C ATOM 362 C LEU A 26 6.250 -1.837 -6.860 1.00 75.31 C ATOM 363 O LEU A 26 5.720 -2.825 -7.379 1.00 3.05 O ATOM 364 CB LEU A 26 6.987 -0.677 -8.916 1.00 43.24 C ATOM 365 CG LEU A 26 6.488 0.779 -9.034 1.00 63.34 C ATOM 366 CD1 LEU A 26 5.596 1.202 -7.900 1.00 35.03 C ATOM 367 CD2 LEU A 26 7.629 1.746 -9.273 1.00 31.30 C ATOM 0 H LEU A 26 8.504 -2.665 -8.440 1.00 45.42 H new ATOM 0 HA LEU A 26 7.758 -0.275 -6.948 1.00 12.03 H new ATOM 0 HB2 LEU A 26 7.825 -0.806 -9.601 1.00 43.24 H new ATOM 0 HB3 LEU A 26 6.191 -1.339 -9.258 1.00 43.24 H new ATOM 0 HG LEU A 26 5.852 0.810 -9.919 1.00 63.34 H new ATOM 0 HD11 LEU A 26 5.283 2.236 -8.049 1.00 35.03 H new ATOM 0 HD12 LEU A 26 4.717 0.558 -7.869 1.00 35.03 H new ATOM 0 HD13 LEU A 26 6.140 1.119 -6.959 1.00 35.03 H new ATOM 0 HD21 LEU A 26 7.236 2.760 -9.350 1.00 31.30 H new ATOM 0 HD22 LEU A 26 8.332 1.691 -8.442 1.00 31.30 H new ATOM 0 HD23 LEU A 26 8.141 1.483 -10.199 1.00 31.30 H new ATOM 379 N TYR A 27 5.867 -1.338 -5.737 1.00 32.14 N ATOM 380 CA TYR A 27 4.737 -1.823 -5.027 1.00 53.22 C ATOM 381 C TYR A 27 3.540 -0.926 -5.294 1.00 44.40 C ATOM 382 O TYR A 27 3.547 0.246 -4.976 1.00 74.25 O ATOM 383 CB TYR A 27 5.057 -1.927 -3.526 1.00 13.44 C ATOM 384 CG TYR A 27 6.010 -3.052 -3.182 1.00 53.25 C ATOM 385 CD1 TYR A 27 5.536 -4.345 -3.006 1.00 71.24 C ATOM 386 CD2 TYR A 27 7.378 -2.832 -3.035 1.00 62.11 C ATOM 387 CE1 TYR A 27 6.388 -5.385 -2.696 1.00 40.31 C ATOM 388 CE2 TYR A 27 8.240 -3.873 -2.720 1.00 22.13 C ATOM 389 CZ TYR A 27 7.735 -5.148 -2.554 1.00 42.45 C ATOM 390 OH TYR A 27 8.588 -6.200 -2.248 1.00 12.43 O ATOM 0 H TYR A 27 6.343 -0.562 -5.276 1.00 32.14 H new ATOM 0 HA TYR A 27 4.486 -2.825 -5.375 1.00 53.22 H new ATOM 0 HB2 TYR A 27 5.486 -0.983 -3.189 1.00 13.44 H new ATOM 0 HB3 TYR A 27 4.128 -2.069 -2.975 1.00 13.44 H new ATOM 0 HD1 TYR A 27 4.479 -4.541 -3.114 1.00 71.24 H new ATOM 0 HD2 TYR A 27 7.774 -1.836 -3.168 1.00 62.11 H new ATOM 0 HE1 TYR A 27 5.998 -6.383 -2.565 1.00 40.31 H new ATOM 0 HE2 TYR A 27 9.298 -3.688 -2.605 1.00 22.13 H new ATOM 0 HH TYR A 27 9.508 -5.867 -2.183 1.00 12.43 H new ATOM 400 N ARG A 28 2.550 -1.481 -5.928 1.00 45.22 N ATOM 401 CA ARG A 28 1.321 -0.775 -6.228 1.00 71.52 C ATOM 402 C ARG A 28 0.331 -1.043 -5.158 1.00 20.04 C ATOM 403 O ARG A 28 0.392 -2.073 -4.480 1.00 72.23 O ATOM 404 CB ARG A 28 0.732 -1.236 -7.551 1.00 40.10 C ATOM 405 CG ARG A 28 1.454 -0.752 -8.773 1.00 11.23 C ATOM 406 CD ARG A 28 1.024 -1.520 -10.001 1.00 52.32 C ATOM 407 NE ARG A 28 1.791 -1.132 -11.189 1.00 54.21 N ATOM 408 CZ ARG A 28 2.848 -1.813 -11.668 1.00 25.05 C ATOM 409 NH1 ARG A 28 3.339 -2.843 -10.990 1.00 64.15 N ATOM 410 NH2 ARG A 28 3.431 -1.437 -12.799 1.00 54.32 N ATOM 0 H ARG A 28 2.564 -2.446 -6.258 1.00 45.22 H new ATOM 0 HA ARG A 28 1.548 0.289 -6.292 1.00 71.52 H new ATOM 0 HB2 ARG A 28 0.718 -2.326 -7.564 1.00 40.10 H new ATOM 0 HB3 ARG A 28 -0.305 -0.903 -7.605 1.00 40.10 H new ATOM 0 HG2 ARG A 28 1.258 0.310 -8.918 1.00 11.23 H new ATOM 0 HG3 ARG A 28 2.529 -0.861 -8.631 1.00 11.23 H new ATOM 0 HD2 ARG A 28 1.148 -2.588 -9.822 1.00 52.32 H new ATOM 0 HD3 ARG A 28 -0.037 -1.348 -10.183 1.00 52.32 H new ATOM 0 HE ARG A 28 1.504 -0.289 -11.686 1.00 54.21 H new ATOM 0 HH11 ARG A 28 2.915 -3.119 -10.104 1.00 64.15 H new ATOM 0 HH12 ARG A 28 4.140 -3.358 -11.355 1.00 64.15 H new ATOM 0 HH21 ARG A 28 3.078 -0.628 -13.310 1.00 54.32 H new ATOM 0 HH22 ARG A 28 4.232 -1.957 -13.157 1.00 54.32 H new ATOM 424 N LEU A 29 -0.572 -0.159 -4.998 1.00 42.02 N ATOM 425 CA LEU A 29 -1.583 -0.323 -4.035 1.00 61.32 C ATOM 426 C LEU A 29 -2.912 -0.411 -4.724 1.00 41.01 C ATOM 427 O LEU A 29 -3.239 0.427 -5.572 1.00 14.55 O ATOM 428 CB LEU A 29 -1.563 0.842 -3.043 1.00 62.33 C ATOM 429 CG LEU A 29 -0.217 1.082 -2.349 1.00 33.11 C ATOM 430 CD1 LEU A 29 -0.295 2.231 -1.379 1.00 70.54 C ATOM 431 CD2 LEU A 29 0.253 -0.154 -1.640 1.00 31.33 C ATOM 0 H LEU A 29 -0.631 0.706 -5.536 1.00 42.02 H new ATOM 0 HA LEU A 29 -1.410 -1.244 -3.477 1.00 61.32 H new ATOM 0 HB2 LEU A 29 -1.850 1.752 -3.569 1.00 62.33 H new ATOM 0 HB3 LEU A 29 -2.321 0.662 -2.280 1.00 62.33 H new ATOM 0 HG LEU A 29 0.504 1.336 -3.126 1.00 33.11 H new ATOM 0 HD11 LEU A 29 0.676 2.373 -0.905 1.00 70.54 H new ATOM 0 HD12 LEU A 29 -0.575 3.139 -1.913 1.00 70.54 H new ATOM 0 HD13 LEU A 29 -1.043 2.013 -0.616 1.00 70.54 H new ATOM 0 HD21 LEU A 29 1.210 0.045 -1.157 1.00 31.33 H new ATOM 0 HD22 LEU A 29 -0.481 -0.443 -0.887 1.00 31.33 H new ATOM 0 HD23 LEU A 29 0.372 -0.964 -2.360 1.00 31.33 H new ATOM 443 N CYS A 30 -3.629 -1.443 -4.431 1.00 13.34 N ATOM 444 CA CYS A 30 -4.978 -1.579 -4.880 1.00 51.20 C ATOM 445 C CYS A 30 -5.806 -1.891 -3.692 1.00 43.13 C ATOM 446 O CYS A 30 -5.339 -2.591 -2.774 1.00 3.13 O ATOM 447 CB CYS A 30 -5.148 -2.609 -6.028 1.00 12.00 C ATOM 448 SG CYS A 30 -4.582 -4.282 -5.737 1.00 2.13 S ATOM 0 H CYS A 30 -3.294 -2.225 -3.868 1.00 13.34 H new ATOM 0 HA CYS A 30 -5.309 -0.644 -5.332 1.00 51.20 H new ATOM 0 HB2 CYS A 30 -6.206 -2.653 -6.285 1.00 12.00 H new ATOM 0 HB3 CYS A 30 -4.624 -2.225 -6.903 1.00 12.00 H new ATOM 453 N CYS A 31 -6.979 -1.359 -3.640 1.00 12.43 N ATOM 454 CA CYS A 31 -7.762 -1.537 -2.475 1.00 40.23 C ATOM 455 C CYS A 31 -9.153 -1.979 -2.847 1.00 74.32 C ATOM 456 O CYS A 31 -9.650 -1.645 -3.927 1.00 21.44 O ATOM 457 CB CYS A 31 -7.793 -0.243 -1.668 1.00 62.34 C ATOM 458 SG CYS A 31 -8.252 -0.482 0.069 1.00 54.13 S ATOM 0 H CYS A 31 -7.409 -0.805 -4.381 1.00 12.43 H new ATOM 0 HA CYS A 31 -7.316 -2.315 -1.856 1.00 40.23 H new ATOM 0 HB2 CYS A 31 -6.811 0.228 -1.714 1.00 62.34 H new ATOM 0 HB3 CYS A 31 -8.499 0.447 -2.130 1.00 62.34 H new ATOM 463 N ARG A 32 -9.763 -2.729 -1.971 1.00 44.11 N ATOM 464 CA ARG A 32 -11.090 -3.270 -2.177 1.00 53.42 C ATOM 465 C ARG A 32 -11.945 -2.980 -0.945 1.00 51.34 C ATOM 466 O ARG A 32 -11.394 -2.720 0.153 1.00 42.44 O ATOM 467 CB ARG A 32 -10.990 -4.788 -2.406 1.00 51.34 C ATOM 468 CG ARG A 32 -10.406 -5.533 -1.210 1.00 33.32 C ATOM 469 CD ARG A 32 -10.229 -7.014 -1.464 1.00 54.24 C ATOM 470 NE ARG A 32 -11.486 -7.687 -1.781 1.00 62.12 N ATOM 471 CZ ARG A 32 -11.723 -8.986 -1.578 1.00 4.21 C ATOM 472 NH1 ARG A 32 -10.814 -9.752 -0.976 1.00 60.42 N ATOM 473 NH2 ARG A 32 -12.870 -9.511 -1.969 1.00 73.32 N ATOM 0 H ARG A 32 -9.349 -2.990 -1.076 1.00 44.11 H new ATOM 0 HA ARG A 32 -11.550 -2.808 -3.050 1.00 53.42 H new ATOM 0 HB2 ARG A 32 -11.982 -5.183 -2.624 1.00 51.34 H new ATOM 0 HB3 ARG A 32 -10.371 -4.978 -3.283 1.00 51.34 H new ATOM 0 HG2 ARG A 32 -9.441 -5.096 -0.953 1.00 33.32 H new ATOM 0 HG3 ARG A 32 -11.059 -5.393 -0.348 1.00 33.32 H new ATOM 0 HD2 ARG A 32 -9.528 -7.156 -2.287 1.00 54.24 H new ATOM 0 HD3 ARG A 32 -9.785 -7.479 -0.584 1.00 54.24 H new ATOM 0 HE ARG A 32 -12.235 -7.126 -2.186 1.00 62.12 H new ATOM 0 HH11 ARG A 32 -9.930 -9.347 -0.667 1.00 60.42 H new ATOM 0 HH12 ARG A 32 -11.002 -10.743 -0.824 1.00 60.42 H new ATOM 0 HH21 ARG A 32 -13.570 -8.925 -2.424 1.00 73.32 H new ATOM 0 HH22 ARG A 32 -13.056 -10.502 -1.816 1.00 73.32 H new TER 487 ARG A 32 ATOM 488 N ALA B 101 -9.765 6.847 -4.925 1.00 51.32 N ATOM 489 CA ALA B 101 -8.974 5.999 -4.047 1.00 3.22 C ATOM 490 C ALA B 101 -7.519 6.443 -4.034 1.00 15.21 C ATOM 491 O ALA B 101 -6.828 6.359 -5.056 1.00 3.24 O ATOM 492 CB ALA B 101 -9.070 4.529 -4.476 1.00 21.54 C ATOM 0 HA ALA B 101 -9.377 6.095 -3.039 1.00 3.22 H new ATOM 0 HB1 ALA B 101 -8.470 3.914 -3.805 1.00 21.54 H new ATOM 0 HB2 ALA B 101 -10.110 4.205 -4.433 1.00 21.54 H new ATOM 0 HB3 ALA B 101 -8.698 4.422 -5.495 1.00 21.54 H new ATOM 498 N THR B 102 -7.073 6.949 -2.929 1.00 62.24 N ATOM 499 CA THR B 102 -5.691 7.275 -2.770 1.00 53.23 C ATOM 500 C THR B 102 -5.152 6.514 -1.560 1.00 10.44 C ATOM 501 O THR B 102 -5.545 6.770 -0.429 1.00 34.24 O ATOM 502 CB THR B 102 -5.504 8.795 -2.563 1.00 33.53 C ATOM 503 OG1 THR B 102 -6.100 9.513 -3.659 1.00 12.25 O ATOM 504 CG2 THR B 102 -4.026 9.157 -2.469 1.00 33.33 C ATOM 0 H THR B 102 -7.653 7.148 -2.114 1.00 62.24 H new ATOM 0 HA THR B 102 -5.146 6.991 -3.670 1.00 53.23 H new ATOM 0 HB THR B 102 -5.991 9.072 -1.628 1.00 33.53 H new ATOM 0 HG1 THR B 102 -5.981 10.476 -3.523 1.00 12.25 H new ATOM 0 HG21 THR B 102 -3.923 10.232 -2.324 1.00 33.33 H new ATOM 0 HG22 THR B 102 -3.576 8.632 -1.626 1.00 33.33 H new ATOM 0 HG23 THR B 102 -3.521 8.866 -3.390 1.00 33.33 H new ATOM 512 N CYS B 103 -4.278 5.585 -1.797 1.00 55.21 N ATOM 513 CA CYS B 103 -3.714 4.794 -0.730 1.00 41.32 C ATOM 514 C CYS B 103 -2.235 5.096 -0.689 1.00 4.31 C ATOM 515 O CYS B 103 -1.674 5.489 -1.704 1.00 40.52 O ATOM 516 CB CYS B 103 -3.912 3.283 -0.984 1.00 32.21 C ATOM 517 SG CYS B 103 -5.644 2.662 -1.273 1.00 1.24 S ATOM 0 H CYS B 103 -3.933 5.349 -2.727 1.00 55.21 H new ATOM 0 HA CYS B 103 -4.208 5.040 0.210 1.00 41.32 H new ATOM 0 HB2 CYS B 103 -3.310 3.009 -1.851 1.00 32.21 H new ATOM 0 HB3 CYS B 103 -3.503 2.745 -0.129 1.00 32.21 H new ATOM 522 N TYR B 104 -1.601 4.918 0.442 1.00 41.43 N ATOM 523 CA TYR B 104 -0.186 5.207 0.541 1.00 31.44 C ATOM 524 C TYR B 104 0.518 4.308 1.532 1.00 4.12 C ATOM 525 O TYR B 104 -0.019 3.997 2.610 1.00 35.12 O ATOM 526 CB TYR B 104 0.109 6.717 0.762 1.00 43.14 C ATOM 527 CG TYR B 104 -0.632 7.397 1.909 1.00 21.41 C ATOM 528 CD1 TYR B 104 -0.096 7.445 3.184 1.00 73.32 C ATOM 529 CD2 TYR B 104 -1.860 8.023 1.690 1.00 34.32 C ATOM 530 CE1 TYR B 104 -0.760 8.090 4.213 1.00 32.04 C ATOM 531 CE2 TYR B 104 -2.532 8.665 2.713 1.00 12.45 C ATOM 532 CZ TYR B 104 -1.978 8.699 3.973 1.00 24.44 C ATOM 533 OH TYR B 104 -2.640 9.356 5.000 1.00 61.54 O ATOM 0 H TYR B 104 -2.033 4.578 1.301 1.00 41.43 H new ATOM 0 HA TYR B 104 0.244 4.970 -0.432 1.00 31.44 H new ATOM 0 HB2 TYR B 104 1.179 6.834 0.931 1.00 43.14 H new ATOM 0 HB3 TYR B 104 -0.128 7.249 -0.159 1.00 43.14 H new ATOM 0 HD1 TYR B 104 0.855 6.972 3.379 1.00 73.32 H new ATOM 0 HD2 TYR B 104 -2.294 8.005 0.701 1.00 34.32 H new ATOM 0 HE1 TYR B 104 -0.327 8.118 5.202 1.00 32.04 H new ATOM 0 HE2 TYR B 104 -3.485 9.137 2.525 1.00 12.45 H new ATOM 0 HH TYR B 104 -3.481 9.729 4.661 1.00 61.54 H new ATOM 543 N CYS B 105 1.691 3.861 1.140 1.00 4.45 N ATOM 544 CA CYS B 105 2.510 2.975 1.931 1.00 50.52 C ATOM 545 C CYS B 105 3.234 3.791 2.989 1.00 3.44 C ATOM 546 O CYS B 105 4.162 4.546 2.674 1.00 54.13 O ATOM 547 CB CYS B 105 3.545 2.278 1.025 1.00 10.24 C ATOM 548 SG CYS B 105 2.842 1.479 -0.449 1.00 1.55 S ATOM 0 H CYS B 105 2.109 4.110 0.243 1.00 4.45 H new ATOM 0 HA CYS B 105 1.884 2.220 2.406 1.00 50.52 H new ATOM 0 HB2 CYS B 105 4.284 3.014 0.706 1.00 10.24 H new ATOM 0 HB3 CYS B 105 4.075 1.527 1.611 1.00 10.24 H new ATOM 553 N ARG B 106 2.800 3.685 4.220 1.00 32.01 N ATOM 554 CA ARG B 106 3.407 4.438 5.291 1.00 40.20 C ATOM 555 C ARG B 106 4.113 3.579 6.293 1.00 22.34 C ATOM 556 O ARG B 106 3.644 2.513 6.660 1.00 44.31 O ATOM 557 CB ARG B 106 2.465 5.503 5.896 1.00 63.51 C ATOM 558 CG ARG B 106 1.043 5.057 6.161 1.00 11.12 C ATOM 559 CD ARG B 106 0.893 4.153 7.361 1.00 21.53 C ATOM 560 NE ARG B 106 -0.492 3.639 7.454 1.00 2.32 N ATOM 561 CZ ARG B 106 -1.192 3.414 8.583 1.00 22.34 C ATOM 562 NH1 ARG B 106 -0.655 3.640 9.766 1.00 62.44 N ATOM 563 NH2 ARG B 106 -2.421 2.919 8.512 1.00 44.52 N ATOM 0 H ARG B 106 2.027 3.084 4.507 1.00 32.01 H new ATOM 0 HA ARG B 106 4.207 5.020 4.834 1.00 40.20 H new ATOM 0 HB2 ARG B 106 2.897 5.850 6.835 1.00 63.51 H new ATOM 0 HB3 ARG B 106 2.437 6.359 5.222 1.00 63.51 H new ATOM 0 HG2 ARG B 106 0.418 5.939 6.303 1.00 11.12 H new ATOM 0 HG3 ARG B 106 0.666 4.538 5.280 1.00 11.12 H new ATOM 0 HD2 ARG B 106 1.592 3.320 7.286 1.00 21.53 H new ATOM 0 HD3 ARG B 106 1.146 4.700 8.269 1.00 21.53 H new ATOM 0 HE ARG B 106 -0.965 3.434 6.574 1.00 2.32 H new ATOM 0 HH11 ARG B 106 0.301 3.989 9.834 1.00 62.44 H new ATOM 0 HH12 ARG B 106 -1.196 3.466 10.613 1.00 62.44 H new ATOM 0 HH21 ARG B 106 -2.835 2.709 7.604 1.00 44.52 H new ATOM 0 HH22 ARG B 106 -2.952 2.748 9.366 1.00 44.52 H new ATOM 577 N THR B 107 5.220 4.069 6.741 1.00 63.55 N ATOM 578 CA THR B 107 6.130 3.328 7.576 1.00 22.40 C ATOM 579 C THR B 107 5.701 3.309 9.038 1.00 60.11 C ATOM 580 O THR B 107 6.333 2.663 9.872 1.00 34.44 O ATOM 581 CB THR B 107 7.546 3.923 7.449 1.00 60.31 C ATOM 582 OG1 THR B 107 7.528 5.312 7.830 1.00 53.23 O ATOM 583 CG2 THR B 107 8.027 3.828 6.013 1.00 71.05 C ATOM 0 H THR B 107 5.533 5.018 6.537 1.00 63.55 H new ATOM 0 HA THR B 107 6.124 2.294 7.230 1.00 22.40 H new ATOM 0 HB THR B 107 8.215 3.362 8.102 1.00 60.31 H new ATOM 0 HG1 THR B 107 8.431 5.685 7.749 1.00 53.23 H new ATOM 0 HG21 THR B 107 9.028 4.252 5.936 1.00 71.05 H new ATOM 0 HG22 THR B 107 8.051 2.783 5.706 1.00 71.05 H new ATOM 0 HG23 THR B 107 7.348 4.382 5.364 1.00 71.05 H new ATOM 591 N GLY B 108 4.633 3.989 9.342 1.00 70.34 N ATOM 592 CA GLY B 108 4.197 4.061 10.686 1.00 44.21 C ATOM 593 C GLY B 108 2.778 4.456 10.752 1.00 12.30 C ATOM 594 O GLY B 108 1.905 3.676 10.423 1.00 2.31 O ATOM 0 H GLY B 108 4.056 4.497 8.671 1.00 70.34 H new ATOM 0 HA2 GLY B 108 4.334 3.094 11.170 1.00 44.21 H new ATOM 0 HA3 GLY B 108 4.806 4.781 11.233 1.00 44.21 H new ATOM 598 N ARG B 109 2.541 5.659 11.122 1.00 2.33 N ATOM 599 CA ARG B 109 1.200 6.174 11.246 1.00 35.24 C ATOM 600 C ARG B 109 0.851 6.971 9.995 1.00 74.21 C ATOM 601 O ARG B 109 1.658 7.088 9.075 1.00 1.31 O ATOM 602 CB ARG B 109 1.113 7.132 12.437 1.00 21.54 C ATOM 603 CG ARG B 109 1.999 8.360 12.242 1.00 22.11 C ATOM 604 CD ARG B 109 1.873 9.390 13.343 1.00 60.35 C ATOM 605 NE ARG B 109 2.736 10.539 13.059 1.00 4.25 N ATOM 606 CZ ARG B 109 2.642 11.758 13.600 1.00 14.23 C ATOM 607 NH1 ARG B 109 1.709 12.040 14.506 1.00 13.01 N ATOM 608 NH2 ARG B 109 3.489 12.704 13.221 1.00 32.33 N ATOM 0 H ARG B 109 3.270 6.334 11.353 1.00 2.33 H new ATOM 0 HA ARG B 109 0.517 5.335 11.383 1.00 35.24 H new ATOM 0 HB2 ARG B 109 0.079 7.448 12.575 1.00 21.54 H new ATOM 0 HB3 ARG B 109 1.411 6.610 13.346 1.00 21.54 H new ATOM 0 HG2 ARG B 109 3.038 8.039 12.176 1.00 22.11 H new ATOM 0 HG3 ARG B 109 1.749 8.828 11.290 1.00 22.11 H new ATOM 0 HD2 ARG B 109 0.837 9.716 13.429 1.00 60.35 H new ATOM 0 HD3 ARG B 109 2.148 8.946 14.300 1.00 60.35 H new ATOM 0 HE ARG B 109 3.484 10.395 12.380 1.00 4.25 H new ATOM 0 HH11 ARG B 109 1.049 11.320 14.800 1.00 13.01 H new ATOM 0 HH12 ARG B 109 1.654 12.976 14.907 1.00 13.01 H new ATOM 0 HH21 ARG B 109 4.204 12.499 12.523 1.00 32.33 H new ATOM 0 HH22 ARG B 109 3.426 13.637 13.627 1.00 32.33 H new ATOM 622 N CYS B 110 -0.342 7.488 9.960 1.00 62.55 N ATOM 623 CA CYS B 110 -0.712 8.443 8.956 1.00 73.32 C ATOM 624 C CYS B 110 -1.579 9.474 9.579 1.00 35.21 C ATOM 625 O CYS B 110 -2.307 9.161 10.544 1.00 41.31 O ATOM 626 CB CYS B 110 -1.295 7.831 7.669 1.00 74.21 C ATOM 627 SG CYS B 110 -2.636 6.639 7.836 1.00 62.13 S ATOM 0 H CYS B 110 -1.083 7.261 10.623 1.00 62.55 H new ATOM 0 HA CYS B 110 0.198 8.919 8.590 1.00 73.32 H new ATOM 0 HB2 CYS B 110 -1.650 8.648 7.041 1.00 74.21 H new ATOM 0 HB3 CYS B 110 -0.481 7.346 7.131 1.00 74.21 H new ATOM 632 N ALA B 111 -1.492 10.700 9.088 1.00 34.41 N ATOM 633 CA ALA B 111 -2.191 11.811 9.695 1.00 65.24 C ATOM 634 C ALA B 111 -3.678 11.748 9.432 1.00 72.22 C ATOM 635 O ALA B 111 -4.181 12.275 8.444 1.00 60.15 O ATOM 636 CB ALA B 111 -1.597 13.142 9.272 1.00 34.34 C ATOM 0 H ALA B 111 -0.940 10.947 8.266 1.00 34.41 H new ATOM 0 HA ALA B 111 -2.056 11.728 10.773 1.00 65.24 H new ATOM 0 HB1 ALA B 111 -2.148 13.954 9.747 1.00 34.34 H new ATOM 0 HB2 ALA B 111 -0.551 13.186 9.575 1.00 34.34 H new ATOM 0 HB3 ALA B 111 -1.665 13.243 8.189 1.00 34.34 H new ATOM 642 N THR B 112 -4.341 11.035 10.311 1.00 54.34 N ATOM 643 CA THR B 112 -5.759 10.794 10.301 1.00 42.42 C ATOM 644 C THR B 112 -6.027 9.702 11.345 1.00 73.41 C ATOM 645 O THR B 112 -7.034 9.738 12.061 1.00 30.51 O ATOM 646 CB THR B 112 -6.298 10.357 8.875 1.00 12.53 C ATOM 647 OG1 THR B 112 -7.730 10.272 8.874 1.00 43.40 O ATOM 648 CG2 THR B 112 -5.711 9.020 8.403 1.00 72.03 C ATOM 0 H THR B 112 -3.875 10.582 11.097 1.00 54.34 H new ATOM 0 HA THR B 112 -6.289 11.716 10.539 1.00 42.42 H new ATOM 0 HB THR B 112 -5.973 11.129 8.178 1.00 12.53 H new ATOM 0 HG1 THR B 112 -8.041 10.003 7.985 1.00 43.40 H new ATOM 0 HG21 THR B 112 -6.115 8.771 7.422 1.00 72.03 H new ATOM 0 HG22 THR B 112 -4.626 9.102 8.338 1.00 72.03 H new ATOM 0 HG23 THR B 112 -5.974 8.236 9.113 1.00 72.03 H new ATOM 656 N ARG B 113 -5.049 8.757 11.447 1.00 42.31 N ATOM 657 CA ARG B 113 -5.066 7.629 12.389 1.00 51.50 C ATOM 658 C ARG B 113 -6.202 6.634 12.169 1.00 32.53 C ATOM 659 O ARG B 113 -7.274 6.981 11.678 1.00 40.51 O ATOM 660 CB ARG B 113 -5.045 8.089 13.829 1.00 54.25 C ATOM 661 CG ARG B 113 -3.758 8.729 14.287 1.00 54.12 C ATOM 662 CD ARG B 113 -2.637 7.715 14.317 1.00 2.13 C ATOM 663 NE ARG B 113 -1.445 8.247 14.950 1.00 53.44 N ATOM 664 CZ ARG B 113 -0.524 7.501 15.553 1.00 73.42 C ATOM 665 NH1 ARG B 113 -0.646 6.180 15.569 1.00 53.01 N ATOM 666 NH2 ARG B 113 0.514 8.073 16.144 1.00 73.22 N ATOM 0 H ARG B 113 -4.216 8.770 10.859 1.00 42.31 H new ATOM 0 HA ARG B 113 -4.143 7.090 12.174 1.00 51.50 H new ATOM 0 HB2 ARG B 113 -5.857 8.801 13.977 1.00 54.25 H new ATOM 0 HB3 ARG B 113 -5.252 7.232 14.469 1.00 54.25 H new ATOM 0 HG2 ARG B 113 -3.496 9.549 13.618 1.00 54.12 H new ATOM 0 HG3 ARG B 113 -3.893 9.159 15.280 1.00 54.12 H new ATOM 0 HD2 ARG B 113 -2.967 6.825 14.853 1.00 2.13 H new ATOM 0 HD3 ARG B 113 -2.400 7.405 13.299 1.00 2.13 H new ATOM 0 HE ARG B 113 -1.304 9.257 14.931 1.00 53.44 H new ATOM 0 HH11 ARG B 113 -1.446 5.736 15.119 1.00 53.01 H new ATOM 0 HH12 ARG B 113 0.061 5.608 16.032 1.00 53.01 H new ATOM 0 HH21 ARG B 113 0.609 9.089 16.138 1.00 73.22 H new ATOM 0 HH22 ARG B 113 1.219 7.498 16.606 1.00 73.22 H new ATOM 680 N GLU B 114 -5.926 5.387 12.546 1.00 14.14 N ATOM 681 CA GLU B 114 -6.859 4.272 12.450 1.00 43.21 C ATOM 682 C GLU B 114 -7.560 4.181 11.118 1.00 75.03 C ATOM 683 O GLU B 114 -8.728 4.561 10.962 1.00 43.11 O ATOM 684 CB GLU B 114 -7.794 4.174 13.647 1.00 75.21 C ATOM 685 CG GLU B 114 -7.045 3.874 14.934 1.00 33.22 C ATOM 686 CD GLU B 114 -7.935 3.781 16.136 1.00 22.35 C ATOM 687 OE1 GLU B 114 -8.668 2.789 16.268 1.00 14.12 O ATOM 688 OE2 GLU B 114 -7.922 4.706 16.969 1.00 63.35 O ATOM 0 H GLU B 114 -5.022 5.120 12.937 1.00 14.14 H new ATOM 0 HA GLU B 114 -6.243 3.374 12.493 1.00 43.21 H new ATOM 0 HB2 GLU B 114 -8.341 5.110 13.756 1.00 75.21 H new ATOM 0 HB3 GLU B 114 -8.532 3.392 13.467 1.00 75.21 H new ATOM 0 HG2 GLU B 114 -6.503 2.935 14.819 1.00 33.22 H new ATOM 0 HG3 GLU B 114 -6.301 4.653 15.102 1.00 33.22 H new ATOM 695 N SER B 115 -6.806 3.770 10.148 1.00 75.15 N ATOM 696 CA SER B 115 -7.259 3.593 8.791 1.00 31.30 C ATOM 697 C SER B 115 -6.353 2.568 8.125 1.00 65.33 C ATOM 698 O SER B 115 -6.142 2.595 6.920 1.00 21.35 O ATOM 699 CB SER B 115 -7.178 4.937 8.041 1.00 40.44 C ATOM 700 OG SER B 115 -7.993 5.930 8.663 1.00 5.22 O ATOM 0 H SER B 115 -5.821 3.538 10.277 1.00 75.15 H new ATOM 0 HA SER B 115 -8.293 3.248 8.773 1.00 31.30 H new ATOM 0 HB2 SER B 115 -6.143 5.278 8.014 1.00 40.44 H new ATOM 0 HB3 SER B 115 -7.496 4.798 7.008 1.00 40.44 H new ATOM 0 HG SER B 115 -8.453 5.539 9.435 1.00 5.22 H new ATOM 706 N LEU B 116 -5.851 1.639 8.917 1.00 71.22 N ATOM 707 CA LEU B 116 -4.927 0.647 8.427 1.00 75.13 C ATOM 708 C LEU B 116 -5.728 -0.415 7.701 1.00 73.53 C ATOM 709 O LEU B 116 -6.596 -1.081 8.273 1.00 31.34 O ATOM 710 CB LEU B 116 -4.069 0.090 9.608 1.00 73.23 C ATOM 711 CG LEU B 116 -2.861 -0.850 9.332 1.00 4.13 C ATOM 712 CD1 LEU B 116 -2.176 -1.161 10.649 1.00 32.24 C ATOM 713 CD2 LEU B 116 -3.299 -2.150 8.691 1.00 51.32 C ATOM 0 H LEU B 116 -6.073 1.555 9.909 1.00 71.22 H new ATOM 0 HA LEU B 116 -4.215 1.071 7.719 1.00 75.13 H new ATOM 0 HB2 LEU B 116 -3.689 0.948 10.162 1.00 73.23 H new ATOM 0 HB3 LEU B 116 -4.747 -0.444 10.274 1.00 73.23 H new ATOM 0 HG LEU B 116 -2.183 -0.343 8.645 1.00 4.13 H new ATOM 0 HD11 LEU B 116 -1.326 -1.820 10.470 1.00 32.24 H new ATOM 0 HD12 LEU B 116 -1.827 -0.235 11.105 1.00 32.24 H new ATOM 0 HD13 LEU B 116 -2.882 -1.652 11.319 1.00 32.24 H new ATOM 0 HD21 LEU B 116 -2.427 -2.780 8.514 1.00 51.32 H new ATOM 0 HD22 LEU B 116 -3.992 -2.668 9.355 1.00 51.32 H new ATOM 0 HD23 LEU B 116 -3.794 -1.940 7.743 1.00 51.32 H new ATOM 725 N SER B 117 -5.443 -0.541 6.455 1.00 12.23 N ATOM 726 CA SER B 117 -6.170 -1.396 5.582 1.00 50.35 C ATOM 727 C SER B 117 -5.322 -2.557 5.055 1.00 70.51 C ATOM 728 O SER B 117 -5.839 -3.467 4.390 1.00 72.32 O ATOM 729 CB SER B 117 -6.682 -0.540 4.452 1.00 35.02 C ATOM 730 OG SER B 117 -5.616 0.209 3.873 1.00 42.31 O ATOM 0 H SER B 117 -4.679 -0.041 6.001 1.00 12.23 H new ATOM 0 HA SER B 117 -6.992 -1.862 6.126 1.00 50.35 H new ATOM 0 HB2 SER B 117 -7.147 -1.169 3.693 1.00 35.02 H new ATOM 0 HB3 SER B 117 -7.452 0.137 4.821 1.00 35.02 H new ATOM 0 HG SER B 117 -5.905 0.577 3.012 1.00 42.31 H new ATOM 736 N GLY B 118 -4.043 -2.515 5.327 1.00 2.13 N ATOM 737 CA GLY B 118 -3.155 -3.555 4.887 1.00 74.10 C ATOM 738 C GLY B 118 -1.772 -3.325 5.406 1.00 44.32 C ATOM 739 O GLY B 118 -1.466 -2.214 5.864 1.00 44.45 O ATOM 0 H GLY B 118 -3.593 -1.767 5.854 1.00 2.13 H new ATOM 0 HA2 GLY B 118 -3.521 -4.522 5.231 1.00 74.10 H new ATOM 0 HA3 GLY B 118 -3.139 -3.589 3.798 1.00 74.10 H new ATOM 743 N VAL B 119 -0.949 -4.344 5.366 1.00 20.25 N ATOM 744 CA VAL B 119 0.443 -4.246 5.788 1.00 10.41 C ATOM 745 C VAL B 119 1.351 -5.046 4.900 1.00 43.10 C ATOM 746 O VAL B 119 0.971 -6.104 4.376 1.00 42.53 O ATOM 747 CB VAL B 119 0.700 -4.668 7.272 1.00 41.45 C ATOM 748 CG1 VAL B 119 0.240 -3.608 8.245 1.00 2.53 C ATOM 749 CG2 VAL B 119 0.026 -5.994 7.585 1.00 60.43 C ATOM 0 H VAL B 119 -1.219 -5.272 5.040 1.00 20.25 H new ATOM 0 HA VAL B 119 0.670 -3.183 5.705 1.00 10.41 H new ATOM 0 HB VAL B 119 1.777 -4.785 7.389 1.00 41.45 H new ATOM 0 HG11 VAL B 119 0.436 -3.940 9.264 1.00 2.53 H new ATOM 0 HG12 VAL B 119 0.780 -2.681 8.055 1.00 2.53 H new ATOM 0 HG13 VAL B 119 -0.829 -3.437 8.119 1.00 2.53 H new ATOM 0 HG21 VAL B 119 0.220 -6.265 8.623 1.00 60.43 H new ATOM 0 HG22 VAL B 119 -1.049 -5.902 7.429 1.00 60.43 H new ATOM 0 HG23 VAL B 119 0.423 -6.768 6.928 1.00 60.43 H new ATOM 759 N CYS B 120 2.513 -4.535 4.714 1.00 32.43 N ATOM 760 CA CYS B 120 3.551 -5.193 3.985 1.00 63.43 C ATOM 761 C CYS B 120 4.875 -4.861 4.609 1.00 52.03 C ATOM 762 O CYS B 120 5.274 -3.717 4.658 1.00 65.54 O ATOM 763 CB CYS B 120 3.515 -4.821 2.480 1.00 34.02 C ATOM 764 SG CYS B 120 3.418 -3.045 2.101 1.00 20.10 S ATOM 0 H CYS B 120 2.783 -3.619 5.073 1.00 32.43 H new ATOM 0 HA CYS B 120 3.396 -6.271 4.037 1.00 63.43 H new ATOM 0 HB2 CYS B 120 4.408 -5.226 2.004 1.00 34.02 H new ATOM 0 HB3 CYS B 120 2.658 -5.317 2.024 1.00 34.02 H new ATOM 769 N GLU B 121 5.551 -5.836 5.113 1.00 4.04 N ATOM 770 CA GLU B 121 6.807 -5.576 5.725 1.00 43.22 C ATOM 771 C GLU B 121 7.892 -5.861 4.725 1.00 1.55 C ATOM 772 O GLU B 121 8.163 -7.016 4.364 1.00 53.20 O ATOM 773 CB GLU B 121 6.990 -6.385 6.991 1.00 12.31 C ATOM 774 CG GLU B 121 8.288 -6.081 7.706 1.00 41.33 C ATOM 775 CD GLU B 121 8.495 -6.920 8.930 1.00 63.31 C ATOM 776 OE1 GLU B 121 8.798 -8.113 8.795 1.00 42.34 O ATOM 777 OE2 GLU B 121 8.382 -6.391 10.053 1.00 20.15 O ATOM 0 H GLU B 121 5.258 -6.813 5.114 1.00 4.04 H new ATOM 0 HA GLU B 121 6.854 -4.529 6.025 1.00 43.22 H new ATOM 0 HB2 GLU B 121 6.156 -6.188 7.665 1.00 12.31 H new ATOM 0 HB3 GLU B 121 6.957 -7.446 6.745 1.00 12.31 H new ATOM 0 HG2 GLU B 121 9.120 -6.239 7.019 1.00 41.33 H new ATOM 0 HG3 GLU B 121 8.303 -5.028 7.988 1.00 41.33 H new ATOM 784 N ILE B 122 8.496 -4.814 4.257 1.00 40.21 N ATOM 785 CA ILE B 122 9.452 -4.906 3.209 1.00 52.40 C ATOM 786 C ILE B 122 10.772 -4.342 3.694 1.00 32.14 C ATOM 787 O ILE B 122 10.823 -3.238 4.238 1.00 61.10 O ATOM 788 CB ILE B 122 8.959 -4.124 1.959 1.00 41.53 C ATOM 789 CG1 ILE B 122 7.501 -4.518 1.653 1.00 13.43 C ATOM 790 CG2 ILE B 122 9.854 -4.436 0.761 1.00 41.32 C ATOM 791 CD1 ILE B 122 6.885 -3.755 0.532 1.00 45.42 C ATOM 0 H ILE B 122 8.335 -3.866 4.597 1.00 40.21 H new ATOM 0 HA ILE B 122 9.584 -5.951 2.927 1.00 52.40 H new ATOM 0 HB ILE B 122 9.007 -3.053 2.158 1.00 41.53 H new ATOM 0 HG12 ILE B 122 7.466 -5.581 1.416 1.00 13.43 H new ATOM 0 HG13 ILE B 122 6.901 -4.371 2.551 1.00 13.43 H new ATOM 0 HG21 ILE B 122 9.501 -3.884 -0.110 1.00 41.32 H new ATOM 0 HG22 ILE B 122 10.879 -4.142 0.986 1.00 41.32 H new ATOM 0 HG23 ILE B 122 9.821 -5.505 0.551 1.00 41.32 H new ATOM 0 HD11 ILE B 122 5.860 -4.093 0.382 1.00 45.42 H new ATOM 0 HD12 ILE B 122 6.885 -2.692 0.772 1.00 45.42 H new ATOM 0 HD13 ILE B 122 7.459 -3.921 -0.380 1.00 45.42 H new ATOM 803 N SER B 123 11.815 -5.116 3.515 1.00 34.44 N ATOM 804 CA SER B 123 13.202 -4.799 3.919 1.00 14.44 C ATOM 805 C SER B 123 13.337 -4.473 5.424 1.00 63.45 C ATOM 806 O SER B 123 14.226 -3.717 5.836 1.00 2.24 O ATOM 807 CB SER B 123 13.805 -3.680 3.026 1.00 42.33 C ATOM 808 OG SER B 123 13.053 -2.464 3.068 1.00 64.03 O ATOM 0 H SER B 123 11.738 -6.029 3.066 1.00 34.44 H new ATOM 0 HA SER B 123 13.786 -5.705 3.760 1.00 14.44 H new ATOM 0 HB2 SER B 123 14.828 -3.479 3.346 1.00 42.33 H new ATOM 0 HB3 SER B 123 13.857 -4.033 1.996 1.00 42.33 H new ATOM 0 HG SER B 123 12.403 -2.506 3.801 1.00 64.03 H new ATOM 814 N GLY B 124 12.508 -5.106 6.234 1.00 23.35 N ATOM 815 CA GLY B 124 12.568 -4.914 7.673 1.00 61.45 C ATOM 816 C GLY B 124 11.780 -3.708 8.133 1.00 54.24 C ATOM 817 O GLY B 124 11.723 -3.409 9.329 1.00 72.25 O ATOM 0 H GLY B 124 11.787 -5.756 5.922 1.00 23.35 H new ATOM 0 HA2 GLY B 124 12.185 -5.805 8.171 1.00 61.45 H new ATOM 0 HA3 GLY B 124 13.608 -4.801 7.978 1.00 61.45 H new ATOM 821 N ARG B 125 11.180 -3.021 7.197 1.00 53.12 N ATOM 822 CA ARG B 125 10.398 -1.856 7.473 1.00 3.31 C ATOM 823 C ARG B 125 8.939 -2.224 7.278 1.00 21.32 C ATOM 824 O ARG B 125 8.605 -2.900 6.302 1.00 53.35 O ATOM 825 CB ARG B 125 10.808 -0.764 6.493 1.00 61.12 C ATOM 826 CG ARG B 125 10.167 0.572 6.737 1.00 44.41 C ATOM 827 CD ARG B 125 10.677 1.608 5.755 1.00 55.45 C ATOM 828 NE ARG B 125 12.123 1.842 5.864 1.00 30.13 N ATOM 829 CZ ARG B 125 12.873 2.416 4.907 1.00 22.14 C ATOM 830 NH1 ARG B 125 12.339 2.702 3.718 1.00 13.34 N ATOM 831 NH2 ARG B 125 14.159 2.663 5.125 1.00 34.34 N ATOM 0 H ARG B 125 11.225 -3.263 6.207 1.00 53.12 H new ATOM 0 HA ARG B 125 10.552 -1.497 8.491 1.00 3.31 H new ATOM 0 HB2 ARG B 125 11.891 -0.645 6.535 1.00 61.12 H new ATOM 0 HB3 ARG B 125 10.562 -1.091 5.483 1.00 61.12 H new ATOM 0 HG2 ARG B 125 9.085 0.482 6.646 1.00 44.41 H new ATOM 0 HG3 ARG B 125 10.375 0.898 7.756 1.00 44.41 H new ATOM 0 HD2 ARG B 125 10.443 1.285 4.741 1.00 55.45 H new ATOM 0 HD3 ARG B 125 10.149 2.547 5.920 1.00 55.45 H new ATOM 0 HE ARG B 125 12.589 1.550 6.723 1.00 30.13 H new ATOM 0 HH11 ARG B 125 11.360 2.485 3.533 1.00 13.34 H new ATOM 0 HH12 ARG B 125 12.910 3.137 2.994 1.00 13.34 H new ATOM 0 HH21 ARG B 125 14.581 2.417 6.021 1.00 34.34 H new ATOM 0 HH22 ARG B 125 14.725 3.099 4.397 1.00 34.34 H new ATOM 845 N LEU B 126 8.071 -1.803 8.168 1.00 33.22 N ATOM 846 CA LEU B 126 6.700 -2.197 8.051 1.00 34.33 C ATOM 847 C LEU B 126 5.958 -1.116 7.287 1.00 50.32 C ATOM 848 O LEU B 126 5.904 0.039 7.709 1.00 71.43 O ATOM 849 CB LEU B 126 6.036 -2.351 9.429 1.00 40.31 C ATOM 850 CG LEU B 126 4.919 -3.419 9.553 1.00 22.35 C ATOM 851 CD1 LEU B 126 4.032 -3.508 8.339 1.00 34.05 C ATOM 852 CD2 LEU B 126 5.464 -4.767 9.959 1.00 52.33 C ATOM 0 H LEU B 126 8.289 -1.201 8.962 1.00 33.22 H new ATOM 0 HA LEU B 126 6.660 -3.158 7.537 1.00 34.33 H new ATOM 0 HB2 LEU B 126 6.813 -2.587 10.156 1.00 40.31 H new ATOM 0 HB3 LEU B 126 5.616 -1.386 9.713 1.00 40.31 H new ATOM 0 HG LEU B 126 4.274 -3.074 10.361 1.00 22.35 H new ATOM 0 HD11 LEU B 126 3.274 -4.275 8.497 1.00 34.05 H new ATOM 0 HD12 LEU B 126 3.546 -2.547 8.172 1.00 34.05 H new ATOM 0 HD13 LEU B 126 4.633 -3.766 7.467 1.00 34.05 H new ATOM 0 HD21 LEU B 126 4.646 -5.483 10.033 1.00 52.33 H new ATOM 0 HD22 LEU B 126 6.180 -5.110 9.212 1.00 52.33 H new ATOM 0 HD23 LEU B 126 5.961 -4.682 10.925 1.00 52.33 H new ATOM 864 N TYR B 127 5.418 -1.483 6.184 1.00 31.11 N ATOM 865 CA TYR B 127 4.631 -0.607 5.397 1.00 60.53 C ATOM 866 C TYR B 127 3.153 -0.851 5.656 1.00 75.34 C ATOM 867 O TYR B 127 2.602 -1.879 5.287 1.00 60.11 O ATOM 868 CB TYR B 127 4.994 -0.746 3.912 1.00 13.41 C ATOM 869 CG TYR B 127 6.342 -0.160 3.559 1.00 52.35 C ATOM 870 CD1 TYR B 127 6.472 1.201 3.323 1.00 33.31 C ATOM 871 CD2 TYR B 127 7.479 -0.957 3.458 1.00 4.14 C ATOM 872 CE1 TYR B 127 7.690 1.757 2.998 1.00 73.31 C ATOM 873 CE2 TYR B 127 8.709 -0.404 3.131 1.00 62.13 C ATOM 874 CZ TYR B 127 8.803 0.957 2.902 1.00 72.21 C ATOM 875 OH TYR B 127 10.022 1.521 2.577 1.00 3.21 O ATOM 0 H TYR B 127 5.512 -2.421 5.794 1.00 31.11 H new ATOM 0 HA TYR B 127 4.844 0.423 5.683 1.00 60.53 H new ATOM 0 HB2 TYR B 127 4.985 -1.802 3.642 1.00 13.41 H new ATOM 0 HB3 TYR B 127 4.227 -0.257 3.312 1.00 13.41 H new ATOM 0 HD1 TYR B 127 5.602 1.837 3.395 1.00 33.31 H new ATOM 0 HD2 TYR B 127 7.403 -2.019 3.636 1.00 4.14 H new ATOM 0 HE1 TYR B 127 7.770 2.819 2.819 1.00 73.31 H new ATOM 0 HE2 TYR B 127 9.585 -1.031 3.056 1.00 62.13 H new ATOM 0 HH TYR B 127 10.709 0.823 2.550 1.00 3.21 H new ATOM 885 N ARG B 128 2.548 0.068 6.350 1.00 72.44 N ATOM 886 CA ARG B 128 1.134 0.037 6.628 1.00 31.40 C ATOM 887 C ARG B 128 0.418 0.792 5.579 1.00 53.13 C ATOM 888 O ARG B 128 0.898 1.823 5.099 1.00 62.34 O ATOM 889 CB ARG B 128 0.812 0.688 7.949 1.00 61.13 C ATOM 890 CG ARG B 128 1.117 -0.097 9.166 1.00 63.54 C ATOM 891 CD ARG B 128 0.943 0.769 10.388 1.00 33.35 C ATOM 892 NE ARG B 128 1.199 0.036 11.620 1.00 1.32 N ATOM 893 CZ ARG B 128 2.338 0.064 12.316 1.00 3.44 C ATOM 894 NH1 ARG B 128 3.395 0.732 11.849 1.00 70.12 N ATOM 895 NH2 ARG B 128 2.419 -0.595 13.467 1.00 32.12 N ATOM 0 H ARG B 128 3.028 0.876 6.747 1.00 72.44 H new ATOM 0 HA ARG B 128 0.827 -1.009 6.657 1.00 31.40 H new ATOM 0 HB2 ARG B 128 1.357 1.631 8.006 1.00 61.13 H new ATOM 0 HB3 ARG B 128 -0.250 0.932 7.958 1.00 61.13 H new ATOM 0 HG2 ARG B 128 0.458 -0.963 9.226 1.00 63.54 H new ATOM 0 HG3 ARG B 128 2.138 -0.476 9.119 1.00 63.54 H new ATOM 0 HD2 ARG B 128 1.619 1.622 10.327 1.00 33.35 H new ATOM 0 HD3 ARG B 128 -0.071 1.168 10.408 1.00 33.35 H new ATOM 0 HE ARG B 128 0.445 -0.548 11.982 1.00 1.32 H new ATOM 0 HH11 ARG B 128 3.334 1.224 10.957 1.00 70.12 H new ATOM 0 HH12 ARG B 128 4.263 0.751 12.384 1.00 70.12 H new ATOM 0 HH21 ARG B 128 1.614 -1.118 13.813 1.00 32.12 H new ATOM 0 HH22 ARG B 128 3.286 -0.578 14.004 1.00 32.12 H new ATOM 909 N LEU B 129 -0.708 0.327 5.234 1.00 43.21 N ATOM 910 CA LEU B 129 -1.480 0.968 4.256 1.00 53.32 C ATOM 911 C LEU B 129 -2.658 1.642 4.906 1.00 54.52 C ATOM 912 O LEU B 129 -3.307 1.073 5.779 1.00 70.41 O ATOM 913 CB LEU B 129 -1.959 -0.051 3.225 1.00 52.33 C ATOM 914 CG LEU B 129 -0.865 -0.910 2.591 1.00 45.34 C ATOM 915 CD1 LEU B 129 -1.439 -1.853 1.577 1.00 74.22 C ATOM 916 CD2 LEU B 129 0.202 -0.062 1.963 1.00 52.43 C ATOM 0 H LEU B 129 -1.127 -0.517 5.624 1.00 43.21 H new ATOM 0 HA LEU B 129 -0.874 1.720 3.751 1.00 53.32 H new ATOM 0 HB2 LEU B 129 -2.684 -0.711 3.702 1.00 52.33 H new ATOM 0 HB3 LEU B 129 -2.485 0.480 2.432 1.00 52.33 H new ATOM 0 HG LEU B 129 -0.410 -1.495 3.390 1.00 45.34 H new ATOM 0 HD11 LEU B 129 -0.638 -2.451 1.142 1.00 74.22 H new ATOM 0 HD12 LEU B 129 -2.162 -2.510 2.060 1.00 74.22 H new ATOM 0 HD13 LEU B 129 -1.935 -1.284 0.790 1.00 74.22 H new ATOM 0 HD21 LEU B 129 0.964 -0.704 1.522 1.00 52.43 H new ATOM 0 HD22 LEU B 129 -0.240 0.563 1.187 1.00 52.43 H new ATOM 0 HD23 LEU B 129 0.658 0.572 2.724 1.00 52.43 H new ATOM 928 N CYS B 130 -2.864 2.858 4.554 1.00 41.34 N ATOM 929 CA CYS B 130 -4.058 3.569 4.898 1.00 14.12 C ATOM 930 C CYS B 130 -4.528 4.236 3.662 1.00 0.12 C ATOM 931 O CYS B 130 -3.697 4.671 2.837 1.00 41.15 O ATOM 932 CB CYS B 130 -3.891 4.538 6.096 1.00 31.44 C ATOM 933 SG CYS B 130 -2.510 5.659 6.041 1.00 42.13 S ATOM 0 H CYS B 130 -2.199 3.405 4.008 1.00 41.34 H new ATOM 0 HA CYS B 130 -4.811 2.871 5.262 1.00 14.12 H new ATOM 0 HB2 CYS B 130 -4.803 5.128 6.184 1.00 31.44 H new ATOM 0 HB3 CYS B 130 -3.808 3.942 7.005 1.00 31.44 H new ATOM 938 N CYS B 131 -5.800 4.278 3.461 1.00 11.20 N ATOM 939 CA CYS B 131 -6.276 4.772 2.217 1.00 4.01 C ATOM 940 C CYS B 131 -7.382 5.779 2.412 1.00 64.34 C ATOM 941 O CYS B 131 -8.023 5.823 3.468 1.00 34.25 O ATOM 942 CB CYS B 131 -6.752 3.597 1.370 1.00 63.44 C ATOM 943 SG CYS B 131 -6.933 3.964 -0.395 1.00 12.54 S ATOM 0 H CYS B 131 -6.515 3.983 4.126 1.00 11.20 H new ATOM 0 HA CYS B 131 -5.464 5.287 1.703 1.00 4.01 H new ATOM 0 HB2 CYS B 131 -6.047 2.773 1.486 1.00 63.44 H new ATOM 0 HB3 CYS B 131 -7.711 3.253 1.756 1.00 63.44 H new ATOM 948 N ARG B 132 -7.569 6.594 1.420 1.00 23.42 N ATOM 949 CA ARG B 132 -8.581 7.594 1.387 1.00 72.00 C ATOM 950 C ARG B 132 -9.317 7.505 0.050 1.00 12.53 C ATOM 951 O ARG B 132 -8.740 7.859 -0.987 1.00 39.32 O ATOM 952 CB ARG B 132 -7.990 9.004 1.648 1.00 34.52 C ATOM 953 CG ARG B 132 -6.869 9.411 0.705 1.00 13.21 C ATOM 954 CD ARG B 132 -6.327 10.788 1.018 1.00 73.42 C ATOM 955 NE ARG B 132 -7.354 11.815 0.875 1.00 72.35 N ATOM 956 CZ ARG B 132 -7.171 13.122 1.032 1.00 30.55 C ATOM 957 NH1 ARG B 132 -5.987 13.598 1.402 1.00 31.54 N ATOM 958 NH2 ARG B 132 -8.183 13.946 0.839 1.00 71.30 N ATOM 959 OXT ARG B 132 -10.479 7.075 0.042 1.00 39.32 O ATOM 0 H ARG B 132 -6.994 6.576 0.578 1.00 23.42 H new ATOM 0 HA ARG B 132 -9.298 7.420 2.189 1.00 72.00 H new ATOM 0 HB2 ARG B 132 -8.792 9.738 1.574 1.00 34.52 H new ATOM 0 HB3 ARG B 132 -7.617 9.042 2.671 1.00 34.52 H new ATOM 0 HG2 ARG B 132 -6.061 8.682 0.768 1.00 13.21 H new ATOM 0 HG3 ARG B 132 -7.236 9.392 -0.321 1.00 13.21 H new ATOM 0 HD2 ARG B 132 -5.936 10.803 2.035 1.00 73.42 H new ATOM 0 HD3 ARG B 132 -5.493 11.011 0.352 1.00 73.42 H new ATOM 0 HE ARG B 132 -8.294 11.502 0.633 1.00 72.35 H new ATOM 0 HH11 ARG B 132 -5.210 12.959 1.568 1.00 31.54 H new ATOM 0 HH12 ARG B 132 -5.855 14.603 1.520 1.00 31.54 H new ATOM 0 HH21 ARG B 132 -9.096 13.578 0.572 1.00 71.30 H new ATOM 0 HH22 ARG B 132 -8.052 14.951 0.957 1.00 71.30 H new TER 973 ARG B 132