USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 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= -0.118 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -136:sc= -1.5 (180deg=-3.96!) USER MOD Single : A 17 THR OG1 : rot 160:sc= -0.244 USER MOD Single : A 19 CYS SG : rot 180:sc=-0.00853 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 -157:sc= -0.168 (180deg=-0.894) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -166:sc= -0.0361 (180deg=-0.263) USER MOD Single : A 30 LYS NZ :NH3+ -153:sc= 0.624 (180deg=-0.655!) USER MOD Single : A 32 ASN : amide:sc= 0.0806 X(o=0.081,f=0) USER MOD Single : A 34 CYS SG : rot 180:sc= -0.0846 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.628 -0.408 -7.835 1.00 2.00 N ATOM 2 CA ALA A 1 -1.110 -1.426 -6.881 1.00 1.43 C ATOM 3 C ALA A 1 -2.582 -1.206 -6.552 1.00 1.28 C ATOM 4 O ALA A 1 -3.010 -0.090 -6.271 1.00 1.42 O ATOM 5 CB ALA A 1 -0.274 -1.397 -5.608 1.00 1.34 C ATOM 0 H1 ALA A 1 0.376 -0.577 -8.045 1.00 2.00 H new ATOM 0 H2 ALA A 1 -1.180 -0.467 -8.714 1.00 2.00 H new ATOM 0 H3 ALA A 1 -0.740 0.538 -7.419 1.00 2.00 H new ATOM 0 HA ALA A 1 -1.006 -2.406 -7.347 1.00 1.43 H new ATOM 0 HB1 ALA A 1 -0.641 -2.153 -4.914 1.00 1.34 H new ATOM 0 HB2 ALA A 1 0.768 -1.604 -5.852 1.00 1.34 H new ATOM 0 HB3 ALA A 1 -0.349 -0.413 -5.145 1.00 1.34 H new ATOM 13 N SER A 2 -3.353 -2.286 -6.600 1.00 1.26 N ATOM 14 CA SER A 2 -4.749 -2.253 -6.232 1.00 1.20 C ATOM 15 C SER A 2 -4.858 -2.497 -4.736 1.00 1.05 C ATOM 16 O SER A 2 -3.857 -2.799 -4.086 1.00 1.51 O ATOM 17 CB SER A 2 -5.521 -3.322 -7.021 1.00 1.42 C ATOM 18 OG SER A 2 -6.907 -3.309 -6.706 1.00 1.94 O ATOM 0 H SER A 2 -3.021 -3.204 -6.896 1.00 1.26 H new ATOM 0 HA SER A 2 -5.183 -1.282 -6.471 1.00 1.20 H new ATOM 0 HB2 SER A 2 -5.389 -3.152 -8.090 1.00 1.42 H new ATOM 0 HB3 SER A 2 -5.107 -4.306 -6.801 1.00 1.42 H new ATOM 0 HG SER A 2 -7.367 -4.000 -7.227 1.00 1.94 H new ATOM 24 N CYS A 3 -6.052 -2.367 -4.190 1.00 0.70 N ATOM 25 CA CYS A 3 -6.236 -2.560 -2.761 1.00 0.56 C ATOM 26 C CYS A 3 -7.542 -3.235 -2.411 1.00 0.61 C ATOM 27 O CYS A 3 -8.560 -3.128 -3.099 1.00 0.78 O ATOM 28 CB CYS A 3 -6.148 -1.241 -2.001 1.00 0.61 C ATOM 29 SG CYS A 3 -6.511 -1.360 -0.227 1.00 1.11 S ATOM 0 H CYS A 3 -6.900 -2.132 -4.705 1.00 0.70 H new ATOM 0 HA CYS A 3 -5.423 -3.219 -2.458 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -5.145 -0.832 -2.126 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -6.841 -0.531 -2.453 1.00 0.61 H new ATOM 34 N ARG A 4 -7.441 -3.938 -1.318 1.00 0.59 N ATOM 35 CA ARG A 4 -8.552 -4.573 -0.631 1.00 0.69 C ATOM 36 C ARG A 4 -8.569 -4.049 0.796 1.00 0.61 C ATOM 37 O ARG A 4 -9.608 -3.960 1.444 1.00 0.77 O ATOM 38 CB ARG A 4 -8.325 -6.081 -0.636 1.00 0.84 C ATOM 39 CG ARG A 4 -9.558 -6.921 -0.377 1.00 1.19 C ATOM 40 CD ARG A 4 -9.171 -8.369 -0.116 1.00 1.97 C ATOM 41 NE ARG A 4 -7.951 -8.754 -0.835 1.00 2.75 N ATOM 42 CZ ARG A 4 -7.755 -9.937 -1.408 1.00 3.73 C ATOM 43 NH1 ARG A 4 -8.704 -10.865 -1.401 1.00 4.13 N ATOM 44 NH2 ARG A 4 -6.594 -10.189 -1.999 1.00 4.64 N ATOM 0 H ARG A 4 -6.547 -4.096 -0.854 1.00 0.59 H new ATOM 0 HA ARG A 4 -9.503 -4.355 -1.118 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -7.907 -6.366 -1.602 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -7.576 -6.322 0.119 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -10.102 -6.524 0.480 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -10.229 -6.867 -1.234 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -9.022 -8.517 0.954 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -9.990 -9.022 -0.417 1.00 1.97 H new ATOM 0 HE ARG A 4 -7.201 -8.066 -0.899 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -9.600 -10.675 -0.951 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -8.538 -11.768 -1.845 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -5.863 -9.478 -2.010 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -6.433 -11.094 -2.442 1.00 4.64 H new ATOM 58 N THR A 5 -7.366 -3.698 1.241 1.00 0.46 N ATOM 59 CA THR A 5 -7.070 -3.138 2.553 1.00 0.40 C ATOM 60 C THR A 5 -5.612 -2.659 2.521 1.00 0.34 C ATOM 61 O THR A 5 -4.896 -3.000 1.583 1.00 0.41 O ATOM 62 CB THR A 5 -7.254 -4.168 3.689 1.00 0.40 C ATOM 63 OG1 THR A 5 -7.011 -5.491 3.193 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.646 -4.081 4.300 1.00 0.65 C ATOM 0 H THR A 5 -6.530 -3.802 0.666 1.00 0.46 H new ATOM 0 HA THR A 5 -7.763 -2.322 2.758 1.00 0.40 H new ATOM 0 HB THR A 5 -6.533 -3.939 4.473 1.00 0.40 H new ATOM 0 HG1 THR A 5 -7.128 -6.139 3.919 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.741 -4.820 5.096 1.00 0.65 H new ATOM 0 HG22 THR A 5 -8.801 -3.083 4.710 1.00 0.65 H new ATOM 0 HG23 THR A 5 -9.394 -4.278 3.532 1.00 0.65 H new ATOM 72 N PRO A 6 -5.133 -1.885 3.505 1.00 0.42 N ATOM 73 CA PRO A 6 -3.752 -1.381 3.502 1.00 0.54 C ATOM 74 C PRO A 6 -2.743 -2.518 3.391 1.00 0.54 C ATOM 75 O PRO A 6 -1.725 -2.411 2.707 1.00 0.67 O ATOM 76 CB PRO A 6 -3.631 -0.688 4.861 1.00 0.64 C ATOM 77 CG PRO A 6 -5.022 -0.363 5.252 1.00 0.74 C ATOM 78 CD PRO A 6 -5.856 -1.467 4.703 1.00 0.50 C ATOM 0 HA PRO A 6 -3.547 -0.724 2.657 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -3.157 -1.339 5.595 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -3.020 0.212 4.792 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -5.120 -0.298 6.336 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -5.329 0.601 4.846 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -5.956 -2.285 5.416 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -6.864 -1.127 4.464 1.00 0.50 H new ATOM 86 N LYS A 7 -3.073 -3.621 4.044 1.00 0.50 N ATOM 87 CA LYS A 7 -2.242 -4.808 4.050 1.00 0.64 C ATOM 88 C LYS A 7 -2.207 -5.459 2.667 1.00 0.56 C ATOM 89 O LYS A 7 -1.316 -6.256 2.370 1.00 0.65 O ATOM 90 CB LYS A 7 -2.781 -5.804 5.073 1.00 0.84 C ATOM 91 CG LYS A 7 -2.928 -5.221 6.470 1.00 1.56 C ATOM 92 CD LYS A 7 -3.534 -6.228 7.434 1.00 1.95 C ATOM 93 CE LYS A 7 -2.629 -7.434 7.620 1.00 2.39 C ATOM 94 NZ LYS A 7 -3.228 -8.435 8.537 1.00 3.13 N ATOM 0 H LYS A 7 -3.931 -3.715 4.587 1.00 0.50 H new ATOM 0 HA LYS A 7 -1.226 -4.517 4.318 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -3.751 -6.169 4.736 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -2.114 -6.665 5.116 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -1.952 -4.906 6.838 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -3.556 -4.331 6.430 1.00 1.56 H new ATOM 0 HD2 LYS A 7 -3.709 -5.751 8.398 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -4.504 -6.554 7.059 1.00 1.95 H new ATOM 0 HE2 LYS A 7 -2.436 -7.897 6.652 1.00 2.39 H new ATOM 0 HE3 LYS A 7 -1.667 -7.109 8.015 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 -2.581 -9.243 8.639 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 -3.389 -8.000 9.468 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 -4.134 -8.764 8.148 1.00 3.13 H new ATOM 108 N ASP A 8 -3.162 -5.094 1.813 1.00 0.46 N ATOM 109 CA ASP A 8 -3.321 -5.777 0.523 1.00 0.49 C ATOM 110 C ASP A 8 -2.269 -5.315 -0.472 1.00 0.46 C ATOM 111 O ASP A 8 -1.789 -6.098 -1.292 1.00 0.56 O ATOM 112 CB ASP A 8 -4.730 -5.545 -0.024 1.00 0.55 C ATOM 113 CG ASP A 8 -5.013 -6.320 -1.300 1.00 0.71 C ATOM 114 OD1 ASP A 8 -5.299 -7.539 -1.214 1.00 1.12 O ATOM 115 OD2 ASP A 8 -4.987 -5.714 -2.385 1.00 1.29 O ATOM 0 H ASP A 8 -3.829 -4.342 1.983 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.180 -6.847 0.678 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -5.459 -5.829 0.735 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -4.868 -4.481 -0.215 1.00 0.55 H new ATOM 120 N CYS A 9 -1.888 -4.047 -0.382 1.00 0.45 N ATOM 121 CA CYS A 9 -0.912 -3.479 -1.300 1.00 0.47 C ATOM 122 C CYS A 9 0.482 -3.526 -0.717 1.00 0.40 C ATOM 123 O CYS A 9 1.455 -3.193 -1.390 1.00 0.41 O ATOM 124 CB CYS A 9 -1.260 -2.031 -1.610 1.00 0.59 C ATOM 125 SG CYS A 9 -2.996 -1.601 -1.270 1.00 1.03 S ATOM 0 H CYS A 9 -2.240 -3.394 0.317 1.00 0.45 H new ATOM 0 HA CYS A 9 -0.937 -4.075 -2.212 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -0.613 -1.378 -1.024 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -1.046 -1.833 -2.660 1.00 0.59 H new ATOM 130 N ALA A 10 0.588 -3.947 0.522 1.00 0.43 N ATOM 131 CA ALA A 10 1.867 -3.936 1.216 1.00 0.46 C ATOM 132 C ALA A 10 2.867 -4.882 0.562 1.00 0.40 C ATOM 133 O ALA A 10 4.062 -4.596 0.517 1.00 0.43 O ATOM 134 CB ALA A 10 1.675 -4.287 2.683 1.00 0.59 C ATOM 0 H ALA A 10 -0.192 -4.302 1.075 1.00 0.43 H new ATOM 0 HA ALA A 10 2.276 -2.928 1.147 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.640 -4.275 3.189 1.00 0.59 H new ATOM 0 HB2 ALA A 10 1.012 -3.557 3.148 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.235 -5.281 2.765 1.00 0.59 H new ATOM 140 N ASP A 11 2.381 -5.993 0.032 1.00 0.42 N ATOM 141 CA ASP A 11 3.266 -6.961 -0.596 1.00 0.47 C ATOM 142 C ASP A 11 3.728 -6.444 -1.960 1.00 0.41 C ATOM 143 O ASP A 11 4.929 -6.404 -2.232 1.00 0.42 O ATOM 144 CB ASP A 11 2.600 -8.334 -0.721 1.00 0.64 C ATOM 145 CG ASP A 11 3.616 -9.433 -0.968 1.00 0.79 C ATOM 146 OD1 ASP A 11 4.158 -9.970 0.018 1.00 0.96 O ATOM 147 OD2 ASP A 11 3.896 -9.746 -2.143 1.00 0.89 O ATOM 0 H ASP A 11 1.393 -6.245 0.023 1.00 0.42 H new ATOM 0 HA ASP A 11 4.141 -7.087 0.042 1.00 0.47 H new ATOM 0 HB2 ASP A 11 2.043 -8.552 0.190 1.00 0.64 H new ATOM 0 HB3 ASP A 11 1.879 -8.315 -1.538 1.00 0.64 H new ATOM 152 N PRO A 12 2.793 -6.039 -2.857 1.00 0.43 N ATOM 153 CA PRO A 12 3.153 -5.378 -4.109 1.00 0.49 C ATOM 154 C PRO A 12 4.058 -4.168 -3.905 1.00 0.41 C ATOM 155 O PRO A 12 5.027 -3.991 -4.632 1.00 0.47 O ATOM 156 CB PRO A 12 1.813 -4.951 -4.722 1.00 0.62 C ATOM 157 CG PRO A 12 0.771 -5.229 -3.691 1.00 0.65 C ATOM 158 CD PRO A 12 1.340 -6.261 -2.766 1.00 0.53 C ATOM 0 HA PRO A 12 3.724 -6.050 -4.750 1.00 0.49 H new ATOM 0 HB2 PRO A 12 1.826 -3.893 -4.986 1.00 0.62 H new ATOM 0 HB3 PRO A 12 1.611 -5.506 -5.638 1.00 0.62 H new ATOM 0 HG2 PRO A 12 0.515 -4.321 -3.146 1.00 0.65 H new ATOM 0 HG3 PRO A 12 -0.146 -5.591 -4.156 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.977 -6.130 -1.747 1.00 0.53 H new ATOM 0 HD3 PRO A 12 1.068 -7.270 -3.074 1.00 0.53 H new ATOM 166 N CYS A 13 3.768 -3.339 -2.917 1.00 0.36 N ATOM 167 CA CYS A 13 4.609 -2.192 -2.648 1.00 0.37 C ATOM 168 C CYS A 13 5.976 -2.606 -2.109 1.00 0.31 C ATOM 169 O CYS A 13 6.959 -1.880 -2.272 1.00 0.39 O ATOM 170 CB CYS A 13 3.894 -1.246 -1.705 1.00 0.44 C ATOM 171 SG CYS A 13 2.615 -0.256 -2.534 1.00 1.49 S ATOM 0 H CYS A 13 2.965 -3.439 -2.296 1.00 0.36 H new ATOM 0 HA CYS A 13 4.796 -1.670 -3.586 1.00 0.37 H new ATOM 0 HB2 CYS A 13 3.437 -1.820 -0.899 1.00 0.44 H new ATOM 0 HB3 CYS A 13 4.623 -0.578 -1.246 1.00 0.44 H new ATOM 176 N ARG A 14 6.047 -3.767 -1.482 1.00 0.25 N ATOM 177 CA ARG A 14 7.331 -4.339 -1.111 1.00 0.29 C ATOM 178 C ARG A 14 8.085 -4.825 -2.359 1.00 0.35 C ATOM 179 O ARG A 14 9.297 -5.042 -2.327 1.00 0.44 O ATOM 180 CB ARG A 14 7.142 -5.481 -0.107 1.00 0.36 C ATOM 181 CG ARG A 14 8.445 -6.098 0.374 1.00 0.53 C ATOM 182 CD ARG A 14 8.209 -7.157 1.443 1.00 0.98 C ATOM 183 NE ARG A 14 7.300 -8.209 0.987 1.00 1.37 N ATOM 184 CZ ARG A 14 7.697 -9.387 0.497 1.00 2.12 C ATOM 185 NH1 ARG A 14 8.988 -9.683 0.426 1.00 2.66 N ATOM 186 NH2 ARG A 14 6.801 -10.274 0.090 1.00 2.88 N ATOM 0 H ARG A 14 5.237 -4.329 -1.220 1.00 0.25 H new ATOM 0 HA ARG A 14 7.930 -3.564 -0.633 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.588 -5.107 0.754 1.00 0.36 H new ATOM 0 HB3 ARG A 14 6.531 -6.258 -0.566 1.00 0.36 H new ATOM 0 HG2 ARG A 14 8.969 -6.545 -0.471 1.00 0.53 H new ATOM 0 HG3 ARG A 14 9.092 -5.317 0.773 1.00 0.53 H new ATOM 0 HD2 ARG A 14 9.162 -7.601 1.729 1.00 0.98 H new ATOM 0 HD3 ARG A 14 7.797 -6.685 2.335 1.00 0.98 H new ATOM 0 HE ARG A 14 6.297 -8.031 1.047 1.00 1.37 H new ATOM 0 HH11 ARG A 14 9.684 -9.010 0.746 1.00 2.66 H new ATOM 0 HH12 ARG A 14 9.285 -10.584 0.051 1.00 2.66 H new ATOM 0 HH21 ARG A 14 5.806 -10.058 0.150 1.00 2.88 H new ATOM 0 HH22 ARG A 14 7.106 -11.173 -0.284 1.00 2.88 H new ATOM 200 N LYS A 15 7.369 -4.981 -3.460 1.00 0.38 N ATOM 201 CA LYS A 15 7.996 -5.271 -4.743 1.00 0.49 C ATOM 202 C LYS A 15 8.385 -3.974 -5.437 1.00 0.55 C ATOM 203 O LYS A 15 9.483 -3.833 -5.971 1.00 0.65 O ATOM 204 CB LYS A 15 7.037 -6.052 -5.641 1.00 0.59 C ATOM 205 CG LYS A 15 6.811 -7.493 -5.222 1.00 1.29 C ATOM 206 CD LYS A 15 5.615 -8.121 -5.934 1.00 1.63 C ATOM 207 CE LYS A 15 5.809 -8.237 -7.448 1.00 2.43 C ATOM 208 NZ LYS A 15 5.727 -6.923 -8.142 1.00 3.13 N ATOM 0 H LYS A 15 6.352 -4.912 -3.493 1.00 0.38 H new ATOM 0 HA LYS A 15 8.887 -5.872 -4.562 1.00 0.49 H new ATOM 0 HB2 LYS A 15 6.076 -5.538 -5.658 1.00 0.59 H new ATOM 0 HB3 LYS A 15 7.423 -6.040 -6.660 1.00 0.59 H new ATOM 0 HG2 LYS A 15 7.706 -8.076 -5.436 1.00 1.29 H new ATOM 0 HG3 LYS A 15 6.653 -7.536 -4.144 1.00 1.29 H new ATOM 0 HD2 LYS A 15 5.433 -9.113 -5.520 1.00 1.63 H new ATOM 0 HD3 LYS A 15 4.726 -7.524 -5.733 1.00 1.63 H new ATOM 0 HE2 LYS A 15 6.779 -8.690 -7.652 1.00 2.43 H new ATOM 0 HE3 LYS A 15 5.052 -8.906 -7.857 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 5.150 -7.020 -9.002 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 5.290 -6.223 -7.509 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 6.683 -6.607 -8.401 1.00 3.13 H new ATOM 222 N GLU A 16 7.468 -3.018 -5.390 1.00 0.55 N ATOM 223 CA GLU A 16 7.583 -1.772 -6.103 1.00 0.69 C ATOM 224 C GLU A 16 8.616 -0.856 -5.470 1.00 0.69 C ATOM 225 O GLU A 16 9.485 -0.315 -6.150 1.00 0.82 O ATOM 226 CB GLU A 16 6.223 -1.102 -6.087 1.00 0.78 C ATOM 227 CG GLU A 16 5.401 -1.297 -7.353 1.00 1.06 C ATOM 228 CD GLU A 16 4.972 -2.734 -7.574 1.00 1.90 C ATOM 229 OE1 GLU A 16 5.789 -3.535 -8.076 1.00 2.59 O ATOM 230 OE2 GLU A 16 3.811 -3.064 -7.263 1.00 2.52 O ATOM 0 H GLU A 16 6.611 -3.097 -4.843 1.00 0.55 H new ATOM 0 HA GLU A 16 7.911 -1.971 -7.123 1.00 0.69 H new ATOM 0 HB2 GLU A 16 5.655 -1.485 -5.239 1.00 0.78 H new ATOM 0 HB3 GLU A 16 6.362 -0.034 -5.922 1.00 0.78 H new ATOM 0 HG2 GLU A 16 4.515 -0.664 -7.304 1.00 1.06 H new ATOM 0 HG3 GLU A 16 5.984 -0.963 -8.211 1.00 1.06 H new ATOM 237 N THR A 17 8.504 -0.681 -4.168 1.00 0.61 N ATOM 238 CA THR A 17 9.383 0.213 -3.444 1.00 0.70 C ATOM 239 C THR A 17 10.267 -0.565 -2.485 1.00 0.60 C ATOM 240 O THR A 17 11.380 -0.156 -2.155 1.00 0.74 O ATOM 241 CB THR A 17 8.564 1.261 -2.661 1.00 0.83 C ATOM 242 OG1 THR A 17 7.612 1.872 -3.539 1.00 1.42 O ATOM 243 CG2 THR A 17 9.466 2.333 -2.061 1.00 1.43 C ATOM 0 H THR A 17 7.808 -1.150 -3.588 1.00 0.61 H new ATOM 0 HA THR A 17 10.015 0.725 -4.170 1.00 0.70 H new ATOM 0 HB THR A 17 8.050 0.754 -1.844 1.00 0.83 H new ATOM 0 HG1 THR A 17 6.896 2.283 -3.011 1.00 1.42 H new ATOM 0 HG21 THR A 17 8.859 3.056 -1.516 1.00 1.43 H new ATOM 0 HG22 THR A 17 10.178 1.869 -1.378 1.00 1.43 H new ATOM 0 HG23 THR A 17 10.007 2.842 -2.859 1.00 1.43 H new ATOM 251 N GLY A 18 9.765 -1.709 -2.064 1.00 0.47 N ATOM 252 CA GLY A 18 10.478 -2.527 -1.117 1.00 0.48 C ATOM 253 C GLY A 18 9.938 -2.349 0.273 1.00 0.49 C ATOM 254 O GLY A 18 10.314 -3.066 1.198 1.00 0.69 O ATOM 0 H GLY A 18 8.867 -2.088 -2.365 1.00 0.47 H new ATOM 0 HA2 GLY A 18 10.401 -3.575 -1.408 1.00 0.48 H new ATOM 0 HA3 GLY A 18 11.537 -2.268 -1.134 1.00 0.48 H new ATOM 258 N CYS A 19 9.037 -1.391 0.414 1.00 0.44 N ATOM 259 CA CYS A 19 8.420 -1.091 1.688 1.00 0.51 C ATOM 260 C CYS A 19 7.084 -1.807 1.801 1.00 0.38 C ATOM 261 O CYS A 19 6.143 -1.480 1.077 1.00 0.33 O ATOM 262 CB CYS A 19 8.208 0.407 1.810 1.00 0.69 C ATOM 263 SG CYS A 19 9.686 1.395 1.479 1.00 1.17 S ATOM 0 H CYS A 19 8.715 -0.801 -0.354 1.00 0.44 H new ATOM 0 HA CYS A 19 9.075 -1.432 2.490 1.00 0.51 H new ATOM 0 HB2 CYS A 19 7.421 0.709 1.119 1.00 0.69 H new ATOM 0 HB3 CYS A 19 7.852 0.631 2.816 1.00 0.69 H new ATOM 0 HG CYS A 19 9.402 2.657 1.606 1.00 1.17 H new ATOM 269 N PRO A 20 6.980 -2.793 2.705 1.00 0.39 N ATOM 270 CA PRO A 20 5.730 -3.517 2.936 1.00 0.35 C ATOM 271 C PRO A 20 4.766 -2.717 3.818 1.00 0.29 C ATOM 272 O PRO A 20 4.132 -3.259 4.723 1.00 0.37 O ATOM 273 CB PRO A 20 6.193 -4.783 3.653 1.00 0.48 C ATOM 274 CG PRO A 20 7.419 -4.372 4.392 1.00 0.55 C ATOM 275 CD PRO A 20 8.069 -3.282 3.574 1.00 0.53 C ATOM 0 HA PRO A 20 5.181 -3.712 2.015 1.00 0.35 H new ATOM 0 HB2 PRO A 20 5.427 -5.156 4.333 1.00 0.48 H new ATOM 0 HB3 PRO A 20 6.407 -5.583 2.945 1.00 0.48 H new ATOM 0 HG2 PRO A 20 7.168 -4.011 5.389 1.00 0.55 H new ATOM 0 HG3 PRO A 20 8.096 -5.217 4.520 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.462 -2.487 4.208 1.00 0.53 H new ATOM 0 HD3 PRO A 20 8.905 -3.666 2.989 1.00 0.53 H new ATOM 283 N TYR A 21 4.684 -1.419 3.548 1.00 0.26 N ATOM 284 CA TYR A 21 3.845 -0.518 4.304 1.00 0.27 C ATOM 285 C TYR A 21 2.833 0.134 3.385 1.00 0.37 C ATOM 286 O TYR A 21 2.863 -0.060 2.169 1.00 0.60 O ATOM 287 CB TYR A 21 4.695 0.560 4.958 1.00 0.44 C ATOM 288 CG TYR A 21 5.782 0.046 5.873 1.00 0.49 C ATOM 289 CD1 TYR A 21 5.485 -0.384 7.159 1.00 0.96 C ATOM 290 CD2 TYR A 21 7.109 0.019 5.462 1.00 0.60 C ATOM 291 CE1 TYR A 21 6.478 -0.837 8.006 1.00 1.32 C ATOM 292 CE2 TYR A 21 8.106 -0.428 6.300 1.00 0.78 C ATOM 293 CZ TYR A 21 7.785 -0.857 7.572 1.00 1.14 C ATOM 294 OH TYR A 21 8.780 -1.300 8.413 1.00 1.51 O ATOM 0 H TYR A 21 5.202 -0.968 2.794 1.00 0.26 H new ATOM 0 HA TYR A 21 3.325 -1.086 5.075 1.00 0.27 H new ATOM 0 HB2 TYR A 21 5.154 1.164 4.176 1.00 0.44 H new ATOM 0 HB3 TYR A 21 4.042 1.220 5.529 1.00 0.44 H new ATOM 0 HD1 TYR A 21 4.461 -0.364 7.503 1.00 0.96 H new ATOM 0 HD2 TYR A 21 7.363 0.355 4.467 1.00 0.60 H new ATOM 0 HE1 TYR A 21 6.231 -1.173 9.002 1.00 1.32 H new ATOM 0 HE2 TYR A 21 9.132 -0.443 5.964 1.00 0.78 H new ATOM 0 HH TYR A 21 9.644 -1.251 7.952 1.00 1.51 H new ATOM 304 N GLY A 22 1.962 0.939 3.968 1.00 0.39 N ATOM 305 CA GLY A 22 0.976 1.641 3.190 1.00 0.50 C ATOM 306 C GLY A 22 -0.366 1.704 3.872 1.00 0.45 C ATOM 307 O GLY A 22 -0.583 1.064 4.903 1.00 0.57 O ATOM 0 H GLY A 22 1.923 1.117 4.972 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.327 2.654 2.994 1.00 0.50 H new ATOM 0 HA3 GLY A 22 0.865 1.150 2.223 1.00 0.50 H new ATOM 311 N LYS A 23 -1.267 2.483 3.298 1.00 0.42 N ATOM 312 CA LYS A 23 -2.610 2.621 3.817 1.00 0.42 C ATOM 313 C LYS A 23 -3.567 2.767 2.650 1.00 0.40 C ATOM 314 O LYS A 23 -3.240 3.380 1.635 1.00 0.54 O ATOM 315 CB LYS A 23 -2.719 3.843 4.729 1.00 0.52 C ATOM 316 CG LYS A 23 -3.652 3.641 5.913 1.00 0.71 C ATOM 317 CD LYS A 23 -3.171 2.521 6.826 1.00 1.57 C ATOM 318 CE LYS A 23 -1.810 2.831 7.434 1.00 2.04 C ATOM 319 NZ LYS A 23 -1.308 1.713 8.278 1.00 2.59 N ATOM 0 H LYS A 23 -1.085 3.036 2.460 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.860 1.737 4.404 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.726 4.098 5.100 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -3.069 4.693 4.143 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -3.724 4.568 6.482 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -4.654 3.410 5.551 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -3.898 2.365 7.623 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -3.113 1.591 6.261 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -1.094 3.033 6.637 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -1.880 3.737 8.036 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -0.379 1.966 8.672 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -1.977 1.536 9.054 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -1.216 0.855 7.698 1.00 2.59 H new ATOM 333 N CYS A 24 -4.744 2.222 2.785 1.00 0.38 N ATOM 334 CA CYS A 24 -5.670 2.163 1.673 1.00 0.35 C ATOM 335 C CYS A 24 -6.586 3.381 1.699 1.00 0.36 C ATOM 336 O CYS A 24 -6.973 3.855 2.769 1.00 0.53 O ATOM 337 CB CYS A 24 -6.479 0.866 1.769 1.00 0.51 C ATOM 338 SG CYS A 24 -7.387 0.390 0.268 1.00 0.57 S ATOM 0 H CYS A 24 -5.091 1.810 3.651 1.00 0.38 H new ATOM 0 HA CYS A 24 -5.125 2.171 0.729 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -5.800 0.055 2.033 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -7.192 0.964 2.587 1.00 0.51 H new ATOM 343 N MET A 25 -6.925 3.892 0.523 1.00 0.36 N ATOM 344 CA MET A 25 -7.862 4.987 0.397 1.00 0.50 C ATOM 345 C MET A 25 -9.256 4.392 0.342 1.00 0.69 C ATOM 346 O MET A 25 -9.392 3.170 0.421 1.00 0.93 O ATOM 347 CB MET A 25 -7.552 5.795 -0.854 1.00 0.68 C ATOM 348 CG MET A 25 -7.987 7.251 -0.793 1.00 1.00 C ATOM 349 SD MET A 25 -7.490 8.180 -2.256 1.00 2.05 S ATOM 350 CE MET A 25 -5.702 8.039 -2.162 1.00 2.34 C ATOM 0 H MET A 25 -6.556 3.556 -0.366 1.00 0.36 H new ATOM 0 HA MET A 25 -7.788 5.667 1.246 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.478 5.758 -1.037 1.00 0.68 H new ATOM 0 HB3 MET A 25 -8.037 5.320 -1.707 1.00 0.68 H new ATOM 0 HG2 MET A 25 -9.071 7.299 -0.686 1.00 1.00 H new ATOM 0 HG3 MET A 25 -7.558 7.718 0.094 1.00 1.00 H new ATOM 0 HE1 MET A 25 -5.243 8.858 -2.716 1.00 2.34 H new ATOM 0 HE2 MET A 25 -5.388 8.085 -1.119 1.00 2.34 H new ATOM 0 HE3 MET A 25 -5.389 7.088 -2.594 1.00 2.34 H new ATOM 360 N ASN A 26 -10.267 5.238 0.233 1.00 0.73 N ATOM 361 CA ASN A 26 -11.667 4.795 0.223 1.00 0.98 C ATOM 362 C ASN A 26 -11.840 3.514 -0.587 1.00 0.94 C ATOM 363 O ASN A 26 -12.337 2.510 -0.084 1.00 1.33 O ATOM 364 CB ASN A 26 -12.573 5.897 -0.311 1.00 1.24 C ATOM 365 CG ASN A 26 -13.961 5.834 0.283 1.00 1.98 C ATOM 366 OD1 ASN A 26 -14.857 5.179 -0.245 1.00 2.63 O ATOM 367 ND2 ASN A 26 -14.145 6.518 1.400 1.00 2.59 N ATOM 0 H ASN A 26 -10.150 6.248 0.149 1.00 0.73 H new ATOM 0 HA ASN A 26 -11.955 4.577 1.251 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -12.129 6.868 -0.091 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -12.640 5.816 -1.396 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -15.058 6.514 1.856 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -13.374 7.049 1.806 1.00 2.59 H new ATOM 374 N ARG A 27 -11.405 3.552 -1.839 1.00 0.67 N ATOM 375 CA ARG A 27 -11.289 2.343 -2.654 1.00 0.69 C ATOM 376 C ARG A 27 -10.040 2.404 -3.520 1.00 0.73 C ATOM 377 O ARG A 27 -10.006 1.886 -4.636 1.00 0.99 O ATOM 378 CB ARG A 27 -12.523 2.116 -3.525 1.00 0.81 C ATOM 379 CG ARG A 27 -13.700 1.503 -2.781 1.00 1.34 C ATOM 380 CD ARG A 27 -13.295 0.251 -2.014 1.00 1.23 C ATOM 381 NE ARG A 27 -12.767 -0.797 -2.880 1.00 1.00 N ATOM 382 CZ ARG A 27 -12.293 -1.955 -2.434 1.00 1.31 C ATOM 383 NH1 ARG A 27 -12.185 -2.173 -1.129 1.00 2.08 N ATOM 384 NH2 ARG A 27 -11.894 -2.885 -3.293 1.00 1.65 N ATOM 0 H ARG A 27 -11.125 4.409 -2.317 1.00 0.67 H new ATOM 0 HA ARG A 27 -11.211 1.499 -1.969 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -12.833 3.069 -3.953 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -12.253 1.465 -4.357 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -14.113 2.236 -2.088 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -14.489 1.255 -3.491 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -12.543 0.514 -1.270 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -14.159 -0.133 -1.472 1.00 1.23 H new ATOM 0 HE ARG A 27 -12.761 -0.631 -3.886 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -12.466 -1.450 -0.466 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -11.821 -3.063 -0.789 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -11.951 -2.711 -4.296 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -11.530 -3.774 -2.950 1.00 1.65 H new ATOM 398 N LYS A 28 -9.011 3.046 -2.988 1.00 0.61 N ATOM 399 CA LYS A 28 -7.733 3.173 -3.660 1.00 0.68 C ATOM 400 C LYS A 28 -6.673 2.782 -2.666 1.00 0.63 C ATOM 401 O LYS A 28 -6.997 2.433 -1.553 1.00 1.05 O ATOM 402 CB LYS A 28 -7.492 4.604 -4.157 1.00 0.84 C ATOM 403 CG LYS A 28 -8.317 5.012 -5.375 1.00 1.18 C ATOM 404 CD LYS A 28 -9.772 5.277 -5.020 1.00 1.79 C ATOM 405 CE LYS A 28 -10.575 5.745 -6.223 1.00 1.94 C ATOM 406 NZ LYS A 28 -10.061 7.027 -6.772 1.00 1.65 N ATOM 0 H LYS A 28 -9.042 3.495 -2.073 1.00 0.61 H new ATOM 0 HA LYS A 28 -7.711 2.529 -4.539 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -7.707 5.296 -3.343 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -6.435 4.715 -4.399 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -7.885 5.908 -5.821 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -8.266 4.225 -6.127 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -10.218 4.368 -4.617 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -9.822 6.031 -4.235 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -10.544 4.980 -6.999 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -11.620 5.866 -5.936 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -10.762 7.430 -7.426 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -9.890 7.695 -5.993 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -9.171 6.854 -7.281 1.00 1.65 H new ATOM 420 N CYS A 29 -5.430 2.821 -3.047 1.00 0.58 N ATOM 421 CA CYS A 29 -4.365 2.500 -2.114 1.00 0.56 C ATOM 422 C CYS A 29 -3.210 3.462 -2.249 1.00 0.50 C ATOM 423 O CYS A 29 -2.922 3.956 -3.340 1.00 0.56 O ATOM 424 CB CYS A 29 -3.859 1.088 -2.346 1.00 0.83 C ATOM 425 SG CYS A 29 -2.944 0.391 -0.933 1.00 1.23 S ATOM 0 H CYS A 29 -5.120 3.068 -3.987 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.780 2.582 -1.109 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -4.707 0.441 -2.572 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -3.212 1.084 -3.223 1.00 0.83 H new ATOM 430 N LYS A 30 -2.565 3.736 -1.136 1.00 0.51 N ATOM 431 CA LYS A 30 -1.342 4.489 -1.139 1.00 0.56 C ATOM 432 C LYS A 30 -0.365 3.855 -0.184 1.00 0.62 C ATOM 433 O LYS A 30 -0.714 3.487 0.920 1.00 0.90 O ATOM 434 CB LYS A 30 -1.586 5.915 -0.715 1.00 0.66 C ATOM 435 CG LYS A 30 -0.433 6.844 -1.029 1.00 0.79 C ATOM 436 CD LYS A 30 -0.607 8.183 -0.342 1.00 1.31 C ATOM 437 CE LYS A 30 0.694 8.647 0.271 1.00 1.99 C ATOM 438 NZ LYS A 30 1.271 7.610 1.173 1.00 2.72 N ATOM 0 H LYS A 30 -2.876 3.442 -0.210 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.939 4.488 -2.152 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.485 6.284 -1.209 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.780 5.939 0.357 1.00 0.66 H new ATOM 0 HG2 LYS A 30 0.503 6.387 -0.709 1.00 0.79 H new ATOM 0 HG3 LYS A 30 -0.364 6.991 -2.107 1.00 0.79 H new ATOM 0 HD2 LYS A 30 -0.959 8.922 -1.061 1.00 1.31 H new ATOM 0 HD3 LYS A 30 -1.370 8.103 0.432 1.00 1.31 H new ATOM 0 HE2 LYS A 30 1.407 8.881 -0.519 1.00 1.99 H new ATOM 0 HE3 LYS A 30 0.526 9.566 0.832 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 1.857 8.069 1.900 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 0.501 7.082 1.631 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 1.858 6.955 0.618 1.00 2.72 H new ATOM 452 N CYS A 31 0.850 3.738 -0.598 1.00 0.48 N ATOM 453 CA CYS A 31 1.845 3.103 0.193 1.00 0.49 C ATOM 454 C CYS A 31 2.810 4.112 0.744 1.00 0.56 C ATOM 455 O CYS A 31 2.704 5.311 0.486 1.00 0.69 O ATOM 456 CB CYS A 31 2.577 2.096 -0.644 1.00 0.62 C ATOM 457 SG CYS A 31 1.603 0.604 -1.010 1.00 1.39 S ATOM 0 H CYS A 31 1.182 4.082 -1.499 1.00 0.48 H new ATOM 0 HA CYS A 31 1.362 2.601 1.031 1.00 0.49 H new ATOM 0 HB2 CYS A 31 2.875 2.564 -1.582 1.00 0.62 H new ATOM 0 HB3 CYS A 31 3.492 1.805 -0.129 1.00 0.62 H new ATOM 462 N ASN A 32 3.755 3.616 1.511 1.00 0.64 N ATOM 463 CA ASN A 32 4.787 4.450 2.087 1.00 0.87 C ATOM 464 C ASN A 32 6.026 4.374 1.213 1.00 1.12 C ATOM 465 O ASN A 32 7.043 3.791 1.594 1.00 1.42 O ATOM 466 CB ASN A 32 5.112 4.012 3.512 1.00 1.14 C ATOM 467 CG ASN A 32 5.888 5.060 4.275 1.00 1.58 C ATOM 468 OD1 ASN A 32 5.312 5.944 4.906 1.00 2.12 O ATOM 469 ND2 ASN A 32 7.200 4.967 4.220 1.00 1.83 N ATOM 0 H ASN A 32 3.830 2.628 1.752 1.00 0.64 H new ATOM 0 HA ASN A 32 4.431 5.479 2.132 1.00 0.87 H new ATOM 0 HB2 ASN A 32 4.185 3.793 4.042 1.00 1.14 H new ATOM 0 HB3 ASN A 32 5.688 3.087 3.482 1.00 1.14 H new ATOM 0 HD21 ASN A 32 7.780 5.645 4.713 1.00 1.83 H new ATOM 0 HD22 ASN A 32 7.636 4.217 3.684 1.00 1.83 H new ATOM 476 N ARG A 33 5.910 4.926 0.020 1.00 1.17 N ATOM 477 CA ARG A 33 7.005 4.951 -0.922 1.00 1.57 C ATOM 478 C ARG A 33 7.964 6.080 -0.580 1.00 1.90 C ATOM 479 O ARG A 33 7.570 7.246 -0.531 1.00 2.03 O ATOM 480 CB ARG A 33 6.475 5.109 -2.352 1.00 1.75 C ATOM 481 CG ARG A 33 7.567 5.116 -3.413 1.00 2.23 C ATOM 482 CD ARG A 33 6.996 5.220 -4.817 1.00 2.59 C ATOM 483 NE ARG A 33 6.111 4.097 -5.153 1.00 3.11 N ATOM 484 CZ ARG A 33 6.027 3.549 -6.367 1.00 3.98 C ATOM 485 NH1 ARG A 33 6.850 3.941 -7.335 1.00 4.34 N ATOM 486 NH2 ARG A 33 5.144 2.590 -6.607 1.00 4.85 N ATOM 0 H ARG A 33 5.056 5.368 -0.320 1.00 1.17 H new ATOM 0 HA ARG A 33 7.544 4.006 -0.859 1.00 1.57 H new ATOM 0 HB2 ARG A 33 5.780 4.297 -2.564 1.00 1.75 H new ATOM 0 HB3 ARG A 33 5.909 6.038 -2.420 1.00 1.75 H new ATOM 0 HG2 ARG A 33 8.242 5.953 -3.233 1.00 2.23 H new ATOM 0 HG3 ARG A 33 8.160 4.205 -3.329 1.00 2.23 H new ATOM 0 HD2 ARG A 33 6.443 6.154 -4.912 1.00 2.59 H new ATOM 0 HD3 ARG A 33 7.814 5.260 -5.536 1.00 2.59 H new ATOM 0 HE ARG A 33 5.524 3.712 -4.413 1.00 3.11 H new ATOM 0 HH11 ARG A 33 7.547 4.662 -7.151 1.00 4.34 H new ATOM 0 HH12 ARG A 33 6.784 3.521 -8.262 1.00 4.34 H new ATOM 0 HH21 ARG A 33 4.525 2.268 -5.862 1.00 4.85 H new ATOM 0 HH22 ARG A 33 5.083 2.174 -7.536 1.00 4.85 H new ATOM 500 N CYS A 34 9.214 5.705 -0.355 1.00 2.31 N ATOM 501 CA CYS A 34 10.269 6.625 -0.007 1.00 2.80 C ATOM 502 C CYS A 34 9.968 7.351 1.305 1.00 3.51 C ATOM 503 O CYS A 34 10.240 6.762 2.380 1.00 4.11 O ATOM 504 CB CYS A 34 10.474 7.609 -1.143 1.00 3.10 C ATOM 505 SG CYS A 34 10.935 6.832 -2.711 1.00 3.93 S ATOM 506 OXT CYS A 34 9.487 8.501 1.269 1.00 3.88 O ATOM 0 H CYS A 34 9.522 4.734 -0.412 1.00 2.31 H new ATOM 0 HA CYS A 34 11.189 6.061 0.147 1.00 2.80 H new ATOM 0 HB2 CYS A 34 9.556 8.179 -1.287 1.00 3.10 H new ATOM 0 HB3 CYS A 34 11.250 8.320 -0.859 1.00 3.10 H new ATOM 0 HG CYS A 34 11.086 7.748 -3.621 1.00 3.93 H new TER 512 CYS A 34