USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 253 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.126 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.146 USER MOD Single : A 7 LYS NZ :NH3+ -150:sc= -1.03 (180deg=-2.58!) USER MOD Single : A 15 LYS NZ :NH3+ -158:sc= -2.55! (180deg=-3.79!) USER MOD Single : A 17 THR OG1 : rot 1:sc= 1.27 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -162:sc= -0.0984 (180deg=-0.61) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= 0.11 X(o=0.11,f=0) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.418 -4.599 -9.336 1.00 2.00 N ATOM 2 CA ALA A 1 -2.226 -3.953 -8.020 1.00 1.43 C ATOM 3 C ALA A 1 -3.497 -3.242 -7.579 1.00 1.28 C ATOM 4 O ALA A 1 -3.878 -2.214 -8.139 1.00 1.42 O ATOM 5 CB ALA A 1 -1.061 -2.976 -8.066 1.00 1.34 C ATOM 0 H1 ALA A 1 -1.540 -5.078 -9.619 1.00 2.00 H new ATOM 0 H2 ALA A 1 -3.187 -5.296 -9.272 1.00 2.00 H new ATOM 0 H3 ALA A 1 -2.662 -3.878 -10.044 1.00 2.00 H new ATOM 0 HA ALA A 1 -1.996 -4.730 -7.291 1.00 1.43 H new ATOM 0 HB1 ALA A 1 -0.937 -2.512 -7.088 1.00 1.34 H new ATOM 0 HB2 ALA A 1 -0.149 -3.510 -8.333 1.00 1.34 H new ATOM 0 HB3 ALA A 1 -1.261 -2.206 -8.811 1.00 1.34 H new ATOM 13 N SER A 2 -4.155 -3.802 -6.579 1.00 1.26 N ATOM 14 CA SER A 2 -5.367 -3.223 -6.030 1.00 1.20 C ATOM 15 C SER A 2 -5.284 -3.253 -4.508 1.00 1.05 C ATOM 16 O SER A 2 -4.225 -3.552 -3.954 1.00 1.51 O ATOM 17 CB SER A 2 -6.595 -3.999 -6.525 1.00 1.42 C ATOM 18 OG SER A 2 -7.800 -3.306 -6.228 1.00 1.94 O ATOM 0 H SER A 2 -3.865 -4.669 -6.126 1.00 1.26 H new ATOM 0 HA SER A 2 -5.467 -2.190 -6.362 1.00 1.20 H new ATOM 0 HB2 SER A 2 -6.519 -4.155 -7.601 1.00 1.42 H new ATOM 0 HB3 SER A 2 -6.616 -4.985 -6.060 1.00 1.42 H new ATOM 0 HG SER A 2 -8.565 -3.824 -6.557 1.00 1.94 H new ATOM 24 N CYS A 3 -6.377 -2.937 -3.842 1.00 0.70 N ATOM 25 CA CYS A 3 -6.398 -2.944 -2.390 1.00 0.56 C ATOM 26 C CYS A 3 -7.770 -3.243 -1.843 1.00 0.61 C ATOM 27 O CYS A 3 -8.801 -2.986 -2.467 1.00 0.78 O ATOM 28 CB CYS A 3 -5.928 -1.611 -1.827 1.00 0.61 C ATOM 29 SG CYS A 3 -6.337 -1.307 -0.082 1.00 1.11 S ATOM 0 H CYS A 3 -7.260 -2.673 -4.280 1.00 0.70 H new ATOM 0 HA CYS A 3 -5.717 -3.736 -2.080 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -4.846 -1.549 -1.944 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -6.360 -0.811 -2.428 1.00 0.61 H new ATOM 34 N ARG A 4 -7.733 -3.803 -0.665 1.00 0.59 N ATOM 35 CA ARG A 4 -8.910 -4.024 0.150 1.00 0.69 C ATOM 36 C ARG A 4 -8.661 -3.470 1.544 1.00 0.61 C ATOM 37 O ARG A 4 -9.590 -3.156 2.286 1.00 0.77 O ATOM 38 CB ARG A 4 -9.221 -5.511 0.232 1.00 0.84 C ATOM 39 CG ARG A 4 -10.630 -5.814 0.727 1.00 1.19 C ATOM 40 CD ARG A 4 -10.965 -7.293 0.628 1.00 1.97 C ATOM 41 NE ARG A 4 -10.021 -8.129 1.371 1.00 2.75 N ATOM 42 CZ ARG A 4 -10.379 -9.048 2.268 1.00 3.73 C ATOM 43 NH1 ARG A 4 -11.652 -9.195 2.610 1.00 4.13 N ATOM 44 NH2 ARG A 4 -9.458 -9.816 2.831 1.00 4.64 N ATOM 0 H ARG A 4 -6.869 -4.127 -0.230 1.00 0.59 H new ATOM 0 HA ARG A 4 -9.762 -3.515 -0.301 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -9.088 -5.956 -0.754 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -8.501 -5.988 0.897 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -10.727 -5.489 1.763 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -11.350 -5.240 0.144 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -11.973 -7.461 1.008 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -10.966 -7.593 -0.420 1.00 1.97 H new ATOM 0 HE ARG A 4 -9.025 -8.000 1.191 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -12.366 -8.602 2.186 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -11.917 -9.901 3.297 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -8.476 -9.704 2.578 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -9.731 -10.519 3.517 1.00 4.64 H new ATOM 58 N THR A 5 -7.383 -3.341 1.862 1.00 0.46 N ATOM 59 CA THR A 5 -6.907 -2.869 3.156 1.00 0.40 C ATOM 60 C THR A 5 -5.453 -2.407 3.016 1.00 0.34 C ATOM 61 O THR A 5 -4.801 -2.773 2.041 1.00 0.41 O ATOM 62 CB THR A 5 -6.999 -3.973 4.230 1.00 0.40 C ATOM 63 OG1 THR A 5 -6.855 -5.257 3.611 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.320 -3.913 4.989 1.00 0.65 C ATOM 0 H THR A 5 -6.629 -3.566 1.214 1.00 0.46 H new ATOM 0 HA THR A 5 -7.539 -2.040 3.474 1.00 0.40 H new ATOM 0 HB THR A 5 -6.195 -3.812 4.948 1.00 0.40 H new ATOM 0 HG1 THR A 5 -6.912 -5.958 4.294 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.347 -4.706 5.736 1.00 0.65 H new ATOM 0 HG22 THR A 5 -8.412 -2.946 5.483 1.00 0.65 H new ATOM 0 HG23 THR A 5 -9.147 -4.044 4.291 1.00 0.65 H new ATOM 72 N PRO A 6 -4.913 -1.619 3.958 1.00 0.42 N ATOM 73 CA PRO A 6 -3.549 -1.095 3.861 1.00 0.54 C ATOM 74 C PRO A 6 -2.519 -2.213 3.724 1.00 0.54 C ATOM 75 O PRO A 6 -1.605 -2.141 2.896 1.00 0.67 O ATOM 76 CB PRO A 6 -3.357 -0.339 5.181 1.00 0.64 C ATOM 77 CG PRO A 6 -4.417 -0.845 6.083 1.00 0.74 C ATOM 78 CD PRO A 6 -5.564 -1.192 5.194 1.00 0.50 C ATOM 0 HA PRO A 6 -3.411 -0.467 2.981 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -2.367 -0.522 5.598 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -3.447 0.737 5.034 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -4.075 -1.717 6.641 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -4.702 -0.090 6.816 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.178 -1.985 5.620 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -6.219 -0.336 5.029 1.00 0.50 H new ATOM 86 N LYS A 7 -2.692 -3.266 4.516 1.00 0.50 N ATOM 87 CA LYS A 7 -1.783 -4.400 4.483 1.00 0.64 C ATOM 88 C LYS A 7 -1.981 -5.208 3.202 1.00 0.56 C ATOM 89 O LYS A 7 -1.150 -6.047 2.854 1.00 0.65 O ATOM 90 CB LYS A 7 -1.986 -5.288 5.716 1.00 0.84 C ATOM 91 CG LYS A 7 -0.888 -6.326 5.930 1.00 1.56 C ATOM 92 CD LYS A 7 -1.043 -7.056 7.259 1.00 1.95 C ATOM 93 CE LYS A 7 -2.041 -8.208 7.192 1.00 2.39 C ATOM 94 NZ LYS A 7 -3.433 -7.760 6.923 1.00 3.13 N ATOM 0 H LYS A 7 -3.454 -3.355 5.188 1.00 0.50 H new ATOM 0 HA LYS A 7 -0.761 -4.022 4.496 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -2.047 -4.653 6.600 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -2.943 -5.802 5.626 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -0.909 -7.049 5.115 1.00 1.56 H new ATOM 0 HG3 LYS A 7 0.085 -5.836 5.897 1.00 1.56 H new ATOM 0 HD2 LYS A 7 -0.072 -7.441 7.571 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -1.365 -6.347 8.022 1.00 1.95 H new ATOM 0 HE2 LYS A 7 -1.732 -8.903 6.411 1.00 2.39 H new ATOM 0 HE3 LYS A 7 -2.018 -8.756 8.134 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 -4.102 -8.421 7.367 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 -3.573 -6.808 7.317 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 -3.598 -7.738 5.896 1.00 3.13 H new ATOM 108 N ASP A 8 -3.068 -4.941 2.480 1.00 0.46 N ATOM 109 CA ASP A 8 -3.343 -5.668 1.243 1.00 0.49 C ATOM 110 C ASP A 8 -2.474 -5.122 0.114 1.00 0.46 C ATOM 111 O ASP A 8 -2.301 -5.756 -0.920 1.00 0.56 O ATOM 112 CB ASP A 8 -4.830 -5.570 0.886 1.00 0.55 C ATOM 113 CG ASP A 8 -5.211 -6.381 -0.329 1.00 0.71 C ATOM 114 OD1 ASP A 8 -5.179 -7.628 -0.254 1.00 1.12 O ATOM 115 OD2 ASP A 8 -5.508 -5.777 -1.381 1.00 1.29 O ATOM 0 H ASP A 8 -3.764 -4.237 2.726 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.100 -6.721 1.387 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -5.423 -5.905 1.737 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -5.086 -4.525 0.711 1.00 0.55 H new ATOM 120 N CYS A 9 -1.896 -3.955 0.349 1.00 0.45 N ATOM 121 CA CYS A 9 -1.032 -3.313 -0.611 1.00 0.47 C ATOM 122 C CYS A 9 0.418 -3.590 -0.286 1.00 0.40 C ATOM 123 O CYS A 9 1.311 -3.073 -0.947 1.00 0.41 O ATOM 124 CB CYS A 9 -1.247 -1.805 -0.589 1.00 0.59 C ATOM 125 SG CYS A 9 -2.992 -1.297 -0.494 1.00 1.03 S ATOM 0 H CYS A 9 -2.017 -3.430 1.215 1.00 0.45 H new ATOM 0 HA CYS A 9 -1.273 -3.711 -1.597 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -0.712 -1.386 0.263 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -0.804 -1.374 -1.487 1.00 0.59 H new ATOM 130 N ALA A 10 0.654 -4.406 0.723 1.00 0.43 N ATOM 131 CA ALA A 10 2.006 -4.625 1.219 1.00 0.46 C ATOM 132 C ALA A 10 2.918 -5.207 0.154 1.00 0.40 C ATOM 133 O ALA A 10 4.094 -4.857 0.085 1.00 0.43 O ATOM 134 CB ALA A 10 1.989 -5.519 2.451 1.00 0.59 C ATOM 0 H ALA A 10 -0.069 -4.929 1.217 1.00 0.43 H new ATOM 0 HA ALA A 10 2.408 -3.650 1.495 1.00 0.46 H new ATOM 0 HB1 ALA A 10 3.009 -5.670 2.805 1.00 0.59 H new ATOM 0 HB2 ALA A 10 1.399 -5.046 3.236 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.548 -6.482 2.195 1.00 0.59 H new ATOM 140 N ASP A 11 2.380 -6.071 -0.683 1.00 0.42 N ATOM 141 CA ASP A 11 3.190 -6.683 -1.731 1.00 0.47 C ATOM 142 C ASP A 11 3.439 -5.684 -2.863 1.00 0.41 C ATOM 143 O ASP A 11 4.587 -5.442 -3.228 1.00 0.42 O ATOM 144 CB ASP A 11 2.545 -7.965 -2.268 1.00 0.64 C ATOM 145 CG ASP A 11 3.477 -8.738 -3.186 1.00 0.79 C ATOM 146 OD1 ASP A 11 4.343 -9.481 -2.675 1.00 0.96 O ATOM 147 OD2 ASP A 11 3.347 -8.613 -4.419 1.00 0.89 O ATOM 0 H ASP A 11 1.403 -6.365 -0.665 1.00 0.42 H new ATOM 0 HA ASP A 11 4.149 -6.961 -1.293 1.00 0.47 H new ATOM 0 HB2 ASP A 11 2.253 -8.600 -1.432 1.00 0.64 H new ATOM 0 HB3 ASP A 11 1.633 -7.711 -2.809 1.00 0.64 H new ATOM 152 N PRO A 12 2.372 -5.091 -3.452 1.00 0.43 N ATOM 153 CA PRO A 12 2.519 -4.018 -4.438 1.00 0.49 C ATOM 154 C PRO A 12 3.371 -2.850 -3.945 1.00 0.41 C ATOM 155 O PRO A 12 4.153 -2.294 -4.711 1.00 0.47 O ATOM 156 CB PRO A 12 1.081 -3.552 -4.721 1.00 0.62 C ATOM 157 CG PRO A 12 0.219 -4.235 -3.716 1.00 0.65 C ATOM 158 CD PRO A 12 0.960 -5.464 -3.280 1.00 0.53 C ATOM 0 HA PRO A 12 3.040 -4.383 -5.323 1.00 0.49 H new ATOM 0 HB2 PRO A 12 0.998 -2.469 -4.633 1.00 0.62 H new ATOM 0 HB3 PRO A 12 0.779 -3.814 -5.735 1.00 0.62 H new ATOM 0 HG2 PRO A 12 0.021 -3.581 -2.867 1.00 0.65 H new ATOM 0 HG3 PRO A 12 -0.746 -4.498 -4.148 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.736 -5.722 -2.245 1.00 0.53 H new ATOM 0 HD3 PRO A 12 0.696 -6.329 -3.888 1.00 0.53 H new ATOM 166 N CYS A 13 3.242 -2.480 -2.674 1.00 0.36 N ATOM 167 CA CYS A 13 4.049 -1.408 -2.121 1.00 0.37 C ATOM 168 C CYS A 13 5.494 -1.845 -1.966 1.00 0.31 C ATOM 169 O CYS A 13 6.408 -1.037 -2.096 1.00 0.39 O ATOM 170 CB CYS A 13 3.470 -0.944 -0.790 1.00 0.44 C ATOM 171 SG CYS A 13 2.018 0.132 -0.965 1.00 1.49 S ATOM 0 H CYS A 13 2.590 -2.906 -2.015 1.00 0.36 H new ATOM 0 HA CYS A 13 4.030 -0.567 -2.814 1.00 0.37 H new ATOM 0 HB2 CYS A 13 3.195 -1.817 -0.198 1.00 0.44 H new ATOM 0 HB3 CYS A 13 4.241 -0.412 -0.233 1.00 0.44 H new ATOM 176 N ARG A 14 5.704 -3.130 -1.720 1.00 0.25 N ATOM 177 CA ARG A 14 7.045 -3.690 -1.699 1.00 0.29 C ATOM 178 C ARG A 14 7.584 -3.818 -3.128 1.00 0.35 C ATOM 179 O ARG A 14 8.775 -4.046 -3.339 1.00 0.44 O ATOM 180 CB ARG A 14 7.052 -5.054 -0.991 1.00 0.36 C ATOM 181 CG ARG A 14 8.396 -5.772 -1.035 1.00 0.53 C ATOM 182 CD ARG A 14 8.323 -7.157 -0.417 1.00 0.98 C ATOM 183 NE ARG A 14 8.330 -7.113 1.041 1.00 1.37 N ATOM 184 CZ ARG A 14 7.681 -7.982 1.812 1.00 2.12 C ATOM 185 NH1 ARG A 14 6.901 -8.906 1.268 1.00 2.66 N ATOM 186 NH2 ARG A 14 7.810 -7.927 3.130 1.00 2.88 N ATOM 0 H ARG A 14 4.962 -3.804 -1.532 1.00 0.25 H new ATOM 0 HA ARG A 14 7.696 -3.017 -1.141 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.762 -4.912 0.050 1.00 0.36 H new ATOM 0 HB3 ARG A 14 6.296 -5.692 -1.448 1.00 0.36 H new ATOM 0 HG2 ARG A 14 8.729 -5.854 -2.070 1.00 0.53 H new ATOM 0 HG3 ARG A 14 9.141 -5.178 -0.506 1.00 0.53 H new ATOM 0 HD2 ARG A 14 7.417 -7.658 -0.759 1.00 0.98 H new ATOM 0 HD3 ARG A 14 9.167 -7.753 -0.765 1.00 0.98 H new ATOM 0 HE ARG A 14 8.864 -6.373 1.496 1.00 1.37 H new ATOM 0 HH11 ARG A 14 6.796 -8.953 0.254 1.00 2.66 H new ATOM 0 HH12 ARG A 14 6.406 -9.570 1.863 1.00 2.66 H new ATOM 0 HH21 ARG A 14 8.407 -7.218 3.555 1.00 2.88 H new ATOM 0 HH22 ARG A 14 7.312 -8.594 3.719 1.00 2.88 H new ATOM 200 N LYS A 15 6.712 -3.635 -4.111 1.00 0.38 N ATOM 201 CA LYS A 15 7.120 -3.753 -5.501 1.00 0.49 C ATOM 202 C LYS A 15 7.426 -2.368 -6.036 1.00 0.55 C ATOM 203 O LYS A 15 8.356 -2.158 -6.814 1.00 0.65 O ATOM 204 CB LYS A 15 5.994 -4.386 -6.323 1.00 0.59 C ATOM 205 CG LYS A 15 6.441 -4.988 -7.646 1.00 1.29 C ATOM 206 CD LYS A 15 7.101 -6.349 -7.455 1.00 1.63 C ATOM 207 CE LYS A 15 6.084 -7.467 -7.203 1.00 2.43 C ATOM 208 NZ LYS A 15 5.311 -7.279 -5.942 1.00 3.13 N ATOM 0 H LYS A 15 5.728 -3.407 -3.972 1.00 0.38 H new ATOM 0 HA LYS A 15 8.005 -4.385 -5.573 1.00 0.49 H new ATOM 0 HB2 LYS A 15 5.519 -5.165 -5.726 1.00 0.59 H new ATOM 0 HB3 LYS A 15 5.236 -3.629 -6.521 1.00 0.59 H new ATOM 0 HG2 LYS A 15 5.581 -5.091 -8.307 1.00 1.29 H new ATOM 0 HG3 LYS A 15 7.140 -4.310 -8.136 1.00 1.29 H new ATOM 0 HD2 LYS A 15 7.689 -6.591 -8.340 1.00 1.63 H new ATOM 0 HD3 LYS A 15 7.794 -6.298 -6.616 1.00 1.63 H new ATOM 0 HE2 LYS A 15 5.391 -7.516 -8.043 1.00 2.43 H new ATOM 0 HE3 LYS A 15 6.606 -8.423 -7.163 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 4.930 -8.195 -5.628 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 5.936 -6.893 -5.206 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 4.526 -6.618 -6.111 1.00 3.13 H new ATOM 222 N GLU A 16 6.627 -1.430 -5.572 1.00 0.55 N ATOM 223 CA GLU A 16 6.695 -0.057 -6.003 1.00 0.69 C ATOM 224 C GLU A 16 7.713 0.707 -5.164 1.00 0.69 C ATOM 225 O GLU A 16 8.623 1.343 -5.695 1.00 0.82 O ATOM 226 CB GLU A 16 5.284 0.522 -5.862 1.00 0.78 C ATOM 227 CG GLU A 16 5.059 1.893 -6.497 1.00 1.06 C ATOM 228 CD GLU A 16 5.925 2.996 -5.924 1.00 1.90 C ATOM 229 OE1 GLU A 16 5.776 3.320 -4.734 1.00 2.52 O ATOM 230 OE2 GLU A 16 6.760 3.549 -6.672 1.00 2.59 O ATOM 0 H GLU A 16 5.903 -1.606 -4.875 1.00 0.55 H new ATOM 0 HA GLU A 16 7.026 0.024 -7.038 1.00 0.69 H new ATOM 0 HB2 GLU A 16 4.578 -0.181 -6.303 1.00 0.78 H new ATOM 0 HB3 GLU A 16 5.045 0.591 -4.801 1.00 0.78 H new ATOM 0 HG2 GLU A 16 5.247 1.819 -7.568 1.00 1.06 H new ATOM 0 HG3 GLU A 16 4.012 2.169 -6.375 1.00 1.06 H new ATOM 237 N THR A 17 7.584 0.605 -3.850 1.00 0.61 N ATOM 238 CA THR A 17 8.412 1.369 -2.935 1.00 0.70 C ATOM 239 C THR A 17 9.488 0.467 -2.346 1.00 0.60 C ATOM 240 O THR A 17 10.590 0.903 -2.026 1.00 0.74 O ATOM 241 CB THR A 17 7.563 1.966 -1.789 1.00 0.83 C ATOM 242 OG1 THR A 17 6.528 2.810 -2.312 1.00 1.42 O ATOM 243 CG2 THR A 17 8.419 2.761 -0.814 1.00 1.43 C ATOM 0 H THR A 17 6.907 -0.005 -3.392 1.00 0.61 H new ATOM 0 HA THR A 17 8.873 2.186 -3.490 1.00 0.70 H new ATOM 0 HB THR A 17 7.113 1.130 -1.253 1.00 0.83 H new ATOM 0 HG1 THR A 17 6.570 2.811 -3.291 1.00 1.42 H new ATOM 0 HG21 THR A 17 7.788 3.165 -0.022 1.00 1.43 H new ATOM 0 HG22 THR A 17 9.175 2.108 -0.378 1.00 1.43 H new ATOM 0 HG23 THR A 17 8.908 3.580 -1.343 1.00 1.43 H new ATOM 251 N GLY A 18 9.141 -0.795 -2.215 1.00 0.47 N ATOM 252 CA GLY A 18 10.029 -1.755 -1.614 1.00 0.48 C ATOM 253 C GLY A 18 9.686 -1.990 -0.161 1.00 0.49 C ATOM 254 O GLY A 18 10.199 -2.912 0.469 1.00 0.69 O ATOM 0 H GLY A 18 8.246 -1.177 -2.519 1.00 0.47 H new ATOM 0 HA2 GLY A 18 9.972 -2.697 -2.160 1.00 0.48 H new ATOM 0 HA3 GLY A 18 11.057 -1.402 -1.694 1.00 0.48 H new ATOM 258 N CYS A 19 8.802 -1.151 0.354 1.00 0.44 N ATOM 259 CA CYS A 19 8.355 -1.240 1.728 1.00 0.51 C ATOM 260 C CYS A 19 6.924 -1.760 1.775 1.00 0.38 C ATOM 261 O CYS A 19 6.045 -1.224 1.106 1.00 0.33 O ATOM 262 CB CYS A 19 8.425 0.134 2.371 1.00 0.69 C ATOM 263 SG CYS A 19 10.052 0.912 2.266 1.00 1.17 S ATOM 0 H CYS A 19 8.375 -0.389 -0.173 1.00 0.44 H new ATOM 0 HA CYS A 19 9.000 -1.929 2.274 1.00 0.51 H new ATOM 0 HB2 CYS A 19 7.691 0.784 1.895 1.00 0.69 H new ATOM 0 HB3 CYS A 19 8.142 0.048 3.420 1.00 0.69 H new ATOM 0 HG CYS A 19 10.013 2.079 2.838 1.00 1.17 H new ATOM 269 N PRO A 20 6.665 -2.806 2.574 1.00 0.39 N ATOM 270 CA PRO A 20 5.341 -3.424 2.660 1.00 0.35 C ATOM 271 C PRO A 20 4.380 -2.644 3.562 1.00 0.29 C ATOM 272 O PRO A 20 3.585 -3.234 4.300 1.00 0.37 O ATOM 273 CB PRO A 20 5.645 -4.795 3.261 1.00 0.48 C ATOM 274 CG PRO A 20 6.844 -4.567 4.118 1.00 0.55 C ATOM 275 CD PRO A 20 7.645 -3.474 3.455 1.00 0.53 C ATOM 0 HA PRO A 20 4.842 -3.460 1.692 1.00 0.35 H new ATOM 0 HB2 PRO A 20 4.804 -5.168 3.846 1.00 0.48 H new ATOM 0 HB3 PRO A 20 5.846 -5.533 2.485 1.00 0.48 H new ATOM 0 HG2 PRO A 20 6.550 -4.275 5.126 1.00 0.55 H new ATOM 0 HG3 PRO A 20 7.434 -5.479 4.210 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.061 -2.782 4.187 1.00 0.53 H new ATOM 0 HD3 PRO A 20 8.482 -3.880 2.887 1.00 0.53 H new ATOM 283 N TYR A 21 4.461 -1.323 3.509 1.00 0.26 N ATOM 284 CA TYR A 21 3.615 -0.473 4.310 1.00 0.27 C ATOM 285 C TYR A 21 2.865 0.500 3.420 1.00 0.37 C ATOM 286 O TYR A 21 3.241 0.714 2.265 1.00 0.60 O ATOM 287 CB TYR A 21 4.454 0.297 5.318 1.00 0.44 C ATOM 288 CG TYR A 21 5.528 -0.517 6.000 1.00 0.49 C ATOM 289 CD1 TYR A 21 5.200 -1.478 6.947 1.00 0.96 C ATOM 290 CD2 TYR A 21 6.866 -0.326 5.695 1.00 0.60 C ATOM 291 CE1 TYR A 21 6.182 -2.227 7.572 1.00 1.32 C ATOM 292 CE2 TYR A 21 7.853 -1.070 6.313 1.00 0.78 C ATOM 293 CZ TYR A 21 7.507 -2.021 7.248 1.00 1.14 C ATOM 294 OH TYR A 21 8.488 -2.766 7.866 1.00 1.51 O ATOM 0 H TYR A 21 5.114 -0.819 2.910 1.00 0.26 H new ATOM 0 HA TYR A 21 2.897 -1.095 4.844 1.00 0.27 H new ATOM 0 HB2 TYR A 21 4.923 1.140 4.811 1.00 0.44 H new ATOM 0 HB3 TYR A 21 3.793 0.711 6.079 1.00 0.44 H new ATOM 0 HD1 TYR A 21 4.163 -1.644 7.200 1.00 0.96 H new ATOM 0 HD2 TYR A 21 7.142 0.417 4.962 1.00 0.60 H new ATOM 0 HE1 TYR A 21 5.912 -2.969 8.309 1.00 1.32 H new ATOM 0 HE2 TYR A 21 8.891 -0.907 6.064 1.00 0.78 H new ATOM 0 HH TYR A 21 9.366 -2.498 7.524 1.00 1.51 H new ATOM 304 N GLY A 22 1.843 1.127 3.972 1.00 0.39 N ATOM 305 CA GLY A 22 1.034 2.054 3.212 1.00 0.50 C ATOM 306 C GLY A 22 -0.288 2.344 3.877 1.00 0.45 C ATOM 307 O GLY A 22 -0.547 1.880 4.987 1.00 0.57 O ATOM 0 H GLY A 22 1.556 1.010 4.944 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.583 2.986 3.079 1.00 0.50 H new ATOM 0 HA3 GLY A 22 0.855 1.645 2.218 1.00 0.50 H new ATOM 311 N LYS A 23 -1.117 3.119 3.199 1.00 0.42 N ATOM 312 CA LYS A 23 -2.447 3.448 3.670 1.00 0.42 C ATOM 313 C LYS A 23 -3.401 3.437 2.487 1.00 0.40 C ATOM 314 O LYS A 23 -3.099 3.992 1.430 1.00 0.54 O ATOM 315 CB LYS A 23 -2.462 4.830 4.306 1.00 0.52 C ATOM 316 CG LYS A 23 -3.107 4.874 5.685 1.00 0.71 C ATOM 317 CD LYS A 23 -2.173 4.336 6.761 1.00 1.57 C ATOM 318 CE LYS A 23 -0.933 5.206 6.900 1.00 2.04 C ATOM 319 NZ LYS A 23 -0.063 4.772 8.025 1.00 2.59 N ATOM 0 H LYS A 23 -0.882 3.540 2.300 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.752 2.714 4.416 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.437 5.193 4.384 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -2.993 5.516 3.646 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -3.385 5.900 5.924 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -4.027 4.289 5.676 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -2.699 4.294 7.715 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -1.879 3.316 6.514 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -0.364 5.175 5.971 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -1.234 6.242 7.055 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 0.769 5.394 8.081 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -0.596 4.826 8.917 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 0.247 3.792 7.866 1.00 2.59 H new ATOM 333 N CYS A 24 -4.554 2.840 2.664 1.00 0.38 N ATOM 334 CA CYS A 24 -5.473 2.647 1.558 1.00 0.35 C ATOM 335 C CYS A 24 -6.660 3.596 1.691 1.00 0.36 C ATOM 336 O CYS A 24 -7.193 3.785 2.786 1.00 0.53 O ATOM 337 CB CYS A 24 -5.955 1.194 1.537 1.00 0.51 C ATOM 338 SG CYS A 24 -6.763 0.669 -0.003 1.00 0.57 S ATOM 0 H CYS A 24 -4.882 2.478 3.559 1.00 0.38 H new ATOM 0 HA CYS A 24 -4.958 2.864 0.622 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -5.101 0.542 1.721 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -6.652 1.047 2.362 1.00 0.51 H new ATOM 343 N MET A 25 -7.065 4.206 0.585 1.00 0.36 N ATOM 344 CA MET A 25 -8.214 5.102 0.594 1.00 0.50 C ATOM 345 C MET A 25 -9.445 4.293 0.245 1.00 0.69 C ATOM 346 O MET A 25 -9.335 3.095 0.002 1.00 0.93 O ATOM 347 CB MET A 25 -8.021 6.251 -0.394 1.00 0.68 C ATOM 348 CG MET A 25 -8.708 7.552 0.001 1.00 1.00 C ATOM 349 SD MET A 25 -8.569 8.822 -1.268 1.00 2.05 S ATOM 350 CE MET A 25 -6.793 9.006 -1.373 1.00 2.34 C ATOM 0 H MET A 25 -6.618 4.098 -0.325 1.00 0.36 H new ATOM 0 HA MET A 25 -8.328 5.546 1.583 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.953 6.439 -0.507 1.00 0.68 H new ATOM 0 HB3 MET A 25 -8.395 5.940 -1.370 1.00 0.68 H new ATOM 0 HG2 MET A 25 -9.762 7.356 0.200 1.00 1.00 H new ATOM 0 HG3 MET A 25 -8.272 7.922 0.929 1.00 1.00 H new ATOM 0 HE1 MET A 25 -6.553 9.951 -1.861 1.00 2.34 H new ATOM 0 HE2 MET A 25 -6.366 8.997 -0.370 1.00 2.34 H new ATOM 0 HE3 MET A 25 -6.376 8.183 -1.952 1.00 2.34 H new ATOM 360 N ASN A 26 -10.599 4.953 0.224 1.00 0.73 N ATOM 361 CA ASN A 26 -11.886 4.312 -0.070 1.00 0.98 C ATOM 362 C ASN A 26 -11.775 3.251 -1.154 1.00 0.94 C ATOM 363 O ASN A 26 -12.374 2.179 -1.049 1.00 1.33 O ATOM 364 CB ASN A 26 -12.922 5.363 -0.473 1.00 1.24 C ATOM 365 CG ASN A 26 -14.270 4.756 -0.818 1.00 1.98 C ATOM 366 OD1 ASN A 26 -14.540 4.419 -1.971 1.00 2.63 O ATOM 367 ND2 ASN A 26 -15.127 4.611 0.172 1.00 2.59 N ATOM 0 H ASN A 26 -10.673 5.953 0.411 1.00 0.73 H new ATOM 0 HA ASN A 26 -12.207 3.810 0.843 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -13.047 6.075 0.343 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -12.550 5.923 -1.331 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -16.047 4.209 -0.005 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -14.870 4.901 1.116 1.00 2.59 H new ATOM 374 N ARG A 27 -11.012 3.541 -2.193 1.00 0.67 N ATOM 375 CA ARG A 27 -10.739 2.554 -3.220 1.00 0.69 C ATOM 376 C ARG A 27 -9.361 2.788 -3.841 1.00 0.73 C ATOM 377 O ARG A 27 -9.035 2.226 -4.883 1.00 0.99 O ATOM 378 CB ARG A 27 -11.825 2.592 -4.302 1.00 0.81 C ATOM 379 CG ARG A 27 -11.838 1.379 -5.227 1.00 1.34 C ATOM 380 CD ARG A 27 -12.289 0.112 -4.507 1.00 1.23 C ATOM 381 NE ARG A 27 -11.311 -0.370 -3.529 1.00 1.00 N ATOM 382 CZ ARG A 27 -11.628 -0.759 -2.289 1.00 1.31 C ATOM 383 NH1 ARG A 27 -12.892 -0.748 -1.884 1.00 2.08 N ATOM 384 NH2 ARG A 27 -10.686 -1.187 -1.464 1.00 1.65 N ATOM 0 H ARG A 27 -10.572 4.448 -2.347 1.00 0.67 H new ATOM 0 HA ARG A 27 -10.744 1.568 -2.756 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -12.799 2.675 -3.819 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -11.690 3.491 -4.904 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -12.503 1.573 -6.069 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -10.840 1.226 -5.638 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -13.235 0.305 -4.001 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -12.475 -0.671 -5.243 1.00 1.23 H new ATOM 0 HE ARG A 27 -10.331 -0.411 -3.810 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -13.629 -0.442 -2.520 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -13.127 -1.046 -0.937 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -9.714 -1.221 -1.773 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -10.931 -1.483 -0.519 1.00 1.65 H new ATOM 398 N LYS A 28 -8.537 3.608 -3.192 1.00 0.61 N ATOM 399 CA LYS A 28 -7.236 3.944 -3.753 1.00 0.68 C ATOM 400 C LYS A 28 -6.153 3.867 -2.702 1.00 0.63 C ATOM 401 O LYS A 28 -6.136 4.630 -1.757 1.00 1.05 O ATOM 402 CB LYS A 28 -7.219 5.343 -4.329 1.00 0.84 C ATOM 403 CG LYS A 28 -8.525 5.799 -4.963 1.00 1.18 C ATOM 404 CD LYS A 28 -8.468 7.267 -5.358 1.00 1.79 C ATOM 405 CE LYS A 28 -9.823 7.791 -5.812 1.00 1.94 C ATOM 406 NZ LYS A 28 -10.260 7.195 -7.101 1.00 1.65 N ATOM 0 H LYS A 28 -8.744 4.044 -2.293 1.00 0.61 H new ATOM 0 HA LYS A 28 -7.049 3.218 -4.544 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -6.956 6.042 -3.535 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -6.430 5.400 -5.079 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -8.735 5.192 -5.843 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -9.346 5.641 -4.263 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -8.117 7.856 -4.511 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -7.742 7.398 -6.160 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -10.567 7.577 -5.045 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -9.774 8.875 -5.915 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -11.187 7.584 -7.367 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -9.565 7.421 -7.841 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -10.334 6.163 -6.999 1.00 1.65 H new ATOM 420 N CYS A 29 -5.223 2.997 -2.919 1.00 0.58 N ATOM 421 CA CYS A 29 -4.184 2.724 -1.943 1.00 0.56 C ATOM 422 C CYS A 29 -2.924 3.513 -2.244 1.00 0.50 C ATOM 423 O CYS A 29 -2.518 3.667 -3.397 1.00 0.56 O ATOM 424 CB CYS A 29 -3.852 1.241 -1.908 1.00 0.83 C ATOM 425 SG CYS A 29 -2.901 0.723 -0.441 1.00 1.23 S ATOM 0 H CYS A 29 -5.149 2.447 -3.775 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.567 3.031 -0.970 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -4.780 0.671 -1.945 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -3.285 0.986 -2.803 1.00 0.83 H new ATOM 430 N LYS A 30 -2.324 4.009 -1.188 1.00 0.51 N ATOM 431 CA LYS A 30 -1.059 4.709 -1.262 1.00 0.56 C ATOM 432 C LYS A 30 -0.062 4.032 -0.335 1.00 0.62 C ATOM 433 O LYS A 30 -0.438 3.491 0.685 1.00 0.90 O ATOM 434 CB LYS A 30 -1.242 6.165 -0.861 1.00 0.66 C ATOM 435 CG LYS A 30 -0.039 7.044 -1.159 1.00 0.79 C ATOM 436 CD LYS A 30 0.390 6.913 -2.606 1.00 1.31 C ATOM 437 CE LYS A 30 -0.694 7.351 -3.567 1.00 1.99 C ATOM 438 NZ LYS A 30 -0.330 7.053 -4.970 1.00 2.72 N ATOM 0 H LYS A 30 -2.702 3.938 -0.243 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.684 4.678 -2.285 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.111 6.568 -1.381 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.459 6.213 0.206 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -0.282 8.084 -0.942 1.00 0.79 H new ATOM 0 HG3 LYS A 30 0.788 6.767 -0.505 1.00 0.79 H new ATOM 0 HD2 LYS A 30 1.285 7.512 -2.773 1.00 1.31 H new ATOM 0 HD3 LYS A 30 0.658 5.876 -2.811 1.00 1.31 H new ATOM 0 HE2 LYS A 30 -1.628 6.847 -3.318 1.00 1.99 H new ATOM 0 HE3 LYS A 30 -0.870 8.421 -3.455 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 -1.095 7.366 -5.601 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 0.548 7.554 -5.215 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 -0.187 6.029 -5.081 1.00 2.72 H new ATOM 452 N CYS A 31 1.192 4.061 -0.692 1.00 0.48 N ATOM 453 CA CYS A 31 2.198 3.388 0.066 1.00 0.49 C ATOM 454 C CYS A 31 2.812 4.302 1.109 1.00 0.56 C ATOM 455 O CYS A 31 2.597 5.514 1.109 1.00 0.69 O ATOM 456 CB CYS A 31 3.281 2.893 -0.855 1.00 0.62 C ATOM 457 SG CYS A 31 2.711 1.676 -2.087 1.00 1.39 S ATOM 0 H CYS A 31 1.540 4.552 -1.515 1.00 0.48 H new ATOM 0 HA CYS A 31 1.726 2.550 0.578 1.00 0.49 H new ATOM 0 HB2 CYS A 31 3.717 3.745 -1.376 1.00 0.62 H new ATOM 0 HB3 CYS A 31 4.075 2.445 -0.257 1.00 0.62 H new ATOM 462 N ASN A 32 3.592 3.703 1.981 1.00 0.64 N ATOM 463 CA ASN A 32 4.254 4.430 3.047 1.00 0.87 C ATOM 464 C ASN A 32 5.683 4.755 2.639 1.00 1.12 C ATOM 465 O ASN A 32 6.640 4.189 3.167 1.00 1.42 O ATOM 466 CB ASN A 32 4.242 3.605 4.336 1.00 1.14 C ATOM 467 CG ASN A 32 4.586 4.418 5.564 1.00 1.58 C ATOM 468 OD1 ASN A 32 3.708 4.988 6.212 1.00 2.12 O ATOM 469 ND2 ASN A 32 5.860 4.462 5.898 1.00 1.83 N ATOM 0 H ASN A 32 3.786 2.702 1.974 1.00 0.64 H new ATOM 0 HA ASN A 32 3.719 5.362 3.229 1.00 0.87 H new ATOM 0 HB2 ASN A 32 3.255 3.160 4.467 1.00 1.14 H new ATOM 0 HB3 ASN A 32 4.952 2.783 4.241 1.00 1.14 H new ATOM 0 HD21 ASN A 32 6.153 4.984 6.724 1.00 1.83 H new ATOM 0 HD22 ASN A 32 6.553 3.974 5.331 1.00 1.83 H new ATOM 476 N ARG A 33 5.807 5.626 1.653 1.00 1.17 N ATOM 477 CA ARG A 33 7.101 6.102 1.196 1.00 1.57 C ATOM 478 C ARG A 33 7.835 6.838 2.314 1.00 1.90 C ATOM 479 O ARG A 33 7.525 7.988 2.628 1.00 2.03 O ATOM 480 CB ARG A 33 6.926 7.023 -0.010 1.00 1.75 C ATOM 481 CG ARG A 33 8.233 7.457 -0.641 1.00 2.23 C ATOM 482 CD ARG A 33 9.039 6.259 -1.116 1.00 2.59 C ATOM 483 NE ARG A 33 10.304 6.650 -1.722 1.00 3.11 N ATOM 484 CZ ARG A 33 11.356 5.840 -1.840 1.00 3.98 C ATOM 485 NH1 ARG A 33 11.293 4.588 -1.400 1.00 4.34 N ATOM 486 NH2 ARG A 33 12.471 6.282 -2.404 1.00 4.85 N ATOM 0 H ARG A 33 5.015 6.023 1.147 1.00 1.17 H new ATOM 0 HA ARG A 33 7.699 5.239 0.903 1.00 1.57 H new ATOM 0 HB2 ARG A 33 6.322 6.513 -0.761 1.00 1.75 H new ATOM 0 HB3 ARG A 33 6.370 7.909 0.298 1.00 1.75 H new ATOM 0 HG2 ARG A 33 8.031 8.120 -1.483 1.00 2.23 H new ATOM 0 HG3 ARG A 33 8.817 8.028 0.081 1.00 2.23 H new ATOM 0 HD2 ARG A 33 9.232 5.596 -0.273 1.00 2.59 H new ATOM 0 HD3 ARG A 33 8.452 5.692 -1.839 1.00 2.59 H new ATOM 0 HE ARG A 33 10.390 7.602 -2.078 1.00 3.11 H new ATOM 0 HH11 ARG A 33 10.436 4.241 -0.969 1.00 4.34 H new ATOM 0 HH12 ARG A 33 12.102 3.973 -1.493 1.00 4.34 H new ATOM 0 HH21 ARG A 33 12.523 7.241 -2.747 1.00 4.85 H new ATOM 0 HH22 ARG A 33 13.277 5.663 -2.495 1.00 4.85 H new ATOM 500 N CYS A 34 8.789 6.153 2.926 1.00 2.31 N ATOM 501 CA CYS A 34 9.602 6.739 3.972 1.00 2.80 C ATOM 502 C CYS A 34 11.042 6.856 3.487 1.00 3.51 C ATOM 503 O CYS A 34 11.733 5.824 3.426 1.00 4.11 O ATOM 504 CB CYS A 34 9.521 5.882 5.241 1.00 3.10 C ATOM 505 SG CYS A 34 10.361 6.588 6.681 1.00 3.93 S ATOM 506 OXT CYS A 34 11.471 7.978 3.146 1.00 3.88 O ATOM 0 H CYS A 34 9.018 5.182 2.711 1.00 2.31 H new ATOM 0 HA CYS A 34 9.230 7.735 4.211 1.00 2.80 H new ATOM 0 HB2 CYS A 34 8.472 5.723 5.490 1.00 3.10 H new ATOM 0 HB3 CYS A 34 9.950 4.902 5.030 1.00 3.10 H new ATOM 0 HG CYS A 34 10.229 5.787 7.696 1.00 3.93 H new TER 512 CYS A 34