USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 138 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 5 THR OG1 : rot 180:sc= -0.264 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0213 K(o=-0.021,f=-0.99) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.413 X(o=-0.41,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 27 N ASP A 2 0.133 0.233 -3.567 1.00 0.96 N ATOM 28 CA ASP A 2 1.337 -0.336 -4.227 1.00 0.67 C ATOM 29 C ASP A 2 1.057 -0.614 -5.690 1.00 0.47 C ATOM 30 O ASP A 2 -0.068 -0.858 -6.078 1.00 0.43 O ATOM 31 CB ASP A 2 1.696 -1.642 -3.517 1.00 1.11 C ATOM 32 CG ASP A 2 2.910 -1.416 -2.612 1.00 1.70 C ATOM 33 OD1 ASP A 2 4.003 -1.455 -3.153 1.00 1.78 O ATOM 34 OD2 ASP A 2 2.674 -1.218 -1.432 1.00 2.22 O ATOM 0 HA ASP A 2 2.162 0.374 -4.165 1.00 0.67 H new ATOM 0 HB2 ASP A 2 0.849 -1.992 -2.926 1.00 1.11 H new ATOM 0 HB3 ASP A 2 1.915 -2.418 -4.250 1.00 1.11 H new ATOM 39 N CYS A 3 2.094 -0.589 -6.475 1.00 0.40 N ATOM 40 CA CYS A 3 1.906 -0.844 -7.918 1.00 0.28 C ATOM 41 C CYS A 3 1.192 -2.160 -8.191 1.00 0.25 C ATOM 42 O CYS A 3 0.482 -2.269 -9.171 1.00 0.37 O ATOM 43 CB CYS A 3 3.277 -0.928 -8.613 1.00 0.26 C ATOM 44 SG CYS A 3 4.637 0.092 -7.983 1.00 0.36 S ATOM 0 H CYS A 3 3.053 -0.405 -6.180 1.00 0.40 H new ATOM 0 HA CYS A 3 1.301 -0.021 -8.299 1.00 0.28 H new ATOM 0 HB2 CYS A 3 3.601 -1.968 -8.580 1.00 0.26 H new ATOM 0 HB3 CYS A 3 3.132 -0.673 -9.663 1.00 0.26 H new ATOM 49 N CYS A 4 1.393 -3.140 -7.341 1.00 0.25 N ATOM 50 CA CYS A 4 0.713 -4.442 -7.588 1.00 0.40 C ATOM 51 C CYS A 4 0.089 -5.062 -6.335 1.00 0.38 C ATOM 52 O CYS A 4 -0.719 -5.962 -6.451 1.00 0.34 O ATOM 53 CB CYS A 4 1.749 -5.414 -8.152 1.00 0.55 C ATOM 54 SG CYS A 4 3.481 -4.900 -8.169 1.00 0.46 S ATOM 0 H CYS A 4 1.983 -3.095 -6.510 1.00 0.25 H new ATOM 0 HA CYS A 4 -0.106 -4.254 -8.282 1.00 0.40 H new ATOM 0 HB2 CYS A 4 1.682 -6.340 -7.581 1.00 0.55 H new ATOM 0 HB3 CYS A 4 1.461 -5.650 -9.177 1.00 0.55 H new ATOM 59 N THR A 5 0.444 -4.605 -5.163 1.00 0.42 N ATOM 60 CA THR A 5 -0.190 -5.237 -3.971 1.00 0.40 C ATOM 61 C THR A 5 -1.620 -4.690 -3.827 1.00 0.38 C ATOM 62 O THR A 5 -1.847 -3.520 -4.066 1.00 0.37 O ATOM 63 CB THR A 5 0.593 -4.866 -2.696 1.00 0.44 C ATOM 64 OG1 THR A 5 1.912 -4.583 -3.126 1.00 0.36 O ATOM 65 CG2 THR A 5 0.754 -6.054 -1.722 1.00 0.48 C ATOM 0 H THR A 5 1.114 -3.857 -4.983 1.00 0.42 H new ATOM 0 HA THR A 5 -0.194 -6.319 -4.099 1.00 0.40 H new ATOM 0 HB THR A 5 0.064 -4.055 -2.195 1.00 0.44 H new ATOM 0 HG1 THR A 5 2.462 -4.337 -2.353 1.00 0.36 H new ATOM 0 HG21 THR A 5 1.313 -5.731 -0.844 1.00 0.48 H new ATOM 0 HG22 THR A 5 -0.230 -6.409 -1.415 1.00 0.48 H new ATOM 0 HG23 THR A 5 1.292 -6.861 -2.219 1.00 0.48 H new ATOM 103 N LYS A 8 -3.944 -2.852 -6.184 1.00 0.30 N ATOM 104 CA LYS A 8 -2.834 -2.610 -7.149 1.00 0.26 C ATOM 105 C LYS A 8 -2.813 -1.133 -7.541 1.00 0.28 C ATOM 106 O LYS A 8 -3.772 -0.424 -7.308 1.00 0.39 O ATOM 107 CB LYS A 8 -3.070 -3.462 -8.405 1.00 0.43 C ATOM 108 CG LYS A 8 -3.488 -4.874 -7.985 1.00 0.37 C ATOM 109 CD LYS A 8 -3.423 -5.813 -9.196 1.00 0.66 C ATOM 110 CE LYS A 8 -2.347 -6.870 -8.948 1.00 0.66 C ATOM 111 NZ LYS A 8 -2.151 -7.713 -10.161 1.00 1.45 N ATOM 0 HA LYS A 8 -1.883 -2.878 -6.690 1.00 0.26 H new ATOM 0 HB2 LYS A 8 -3.844 -3.010 -9.025 1.00 0.43 H new ATOM 0 HB3 LYS A 8 -2.162 -3.503 -9.007 1.00 0.43 H new ATOM 0 HG2 LYS A 8 -2.832 -5.238 -7.194 1.00 0.37 H new ATOM 0 HG3 LYS A 8 -4.499 -4.859 -7.578 1.00 0.37 H new ATOM 0 HD2 LYS A 8 -4.390 -6.290 -9.355 1.00 0.66 H new ATOM 0 HD3 LYS A 8 -3.194 -5.247 -10.099 1.00 0.66 H new ATOM 0 HE2 LYS A 8 -1.408 -6.385 -8.680 1.00 0.66 H new ATOM 0 HE3 LYS A 8 -2.634 -7.498 -8.105 1.00 0.66 H new ATOM 0 HZ1 LYS A 8 -1.417 -8.425 -9.974 1.00 1.45 H new ATOM 0 HZ2 LYS A 8 -3.043 -8.191 -10.400 1.00 1.45 H new ATOM 0 HZ3 LYS A 8 -1.856 -7.112 -10.957 1.00 1.45 H new ATOM 125 N LYS A 9 -1.733 -0.681 -8.126 1.00 0.25 N ATOM 126 CA LYS A 9 -1.696 0.757 -8.511 1.00 0.42 C ATOM 127 C LYS A 9 -0.680 1.059 -9.607 1.00 0.30 C ATOM 128 O LYS A 9 0.282 1.762 -9.373 1.00 0.27 O ATOM 129 CB LYS A 9 -1.310 1.572 -7.276 1.00 0.57 C ATOM 130 CG LYS A 9 -1.320 3.058 -7.643 1.00 0.66 C ATOM 131 CD LYS A 9 -2.101 3.844 -6.587 1.00 0.45 C ATOM 132 CE LYS A 9 -2.224 5.298 -7.044 1.00 0.70 C ATOM 133 NZ LYS A 9 -3.593 5.562 -7.567 1.00 2.55 N ATOM 0 H LYS A 9 -0.901 -1.227 -8.347 1.00 0.25 H new ATOM 0 HA LYS A 9 -2.683 1.016 -8.894 1.00 0.42 H new ATOM 0 HB2 LYS A 9 -2.010 1.379 -6.463 1.00 0.57 H new ATOM 0 HB3 LYS A 9 -0.322 1.277 -6.923 1.00 0.57 H new ATOM 0 HG2 LYS A 9 -0.299 3.433 -7.708 1.00 0.66 H new ATOM 0 HG3 LYS A 9 -1.774 3.197 -8.624 1.00 0.66 H new ATOM 0 HD2 LYS A 9 -3.090 3.408 -6.447 1.00 0.45 H new ATOM 0 HD3 LYS A 9 -1.591 3.793 -5.625 1.00 0.45 H new ATOM 0 HE2 LYS A 9 -2.010 5.967 -6.211 1.00 0.70 H new ATOM 0 HE3 LYS A 9 -1.485 5.507 -7.818 1.00 0.70 H new ATOM 0 HZ1 LYS A 9 -3.662 6.553 -7.874 1.00 2.55 H new ATOM 0 HZ2 LYS A 9 -3.783 4.935 -8.375 1.00 2.55 H new ATOM 0 HZ3 LYS A 9 -4.292 5.382 -6.818 1.00 2.55 H new ATOM 147 N CYS A 10 -0.918 0.558 -10.788 1.00 0.38 N ATOM 148 CA CYS A 10 0.046 0.830 -11.887 1.00 0.36 C ATOM 149 C CYS A 10 -0.395 2.032 -12.713 1.00 0.37 C ATOM 150 O CYS A 10 -0.288 2.039 -13.923 1.00 0.70 O ATOM 151 CB CYS A 10 0.139 -0.390 -12.795 1.00 0.33 C ATOM 152 SG CYS A 10 0.486 -1.981 -12.009 1.00 0.38 S ATOM 0 H CYS A 10 -1.723 -0.017 -11.036 1.00 0.38 H new ATOM 0 HA CYS A 10 1.018 1.046 -11.444 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -0.802 -0.480 -13.338 1.00 0.33 H new ATOM 0 HB3 CYS A 10 0.917 -0.202 -13.535 1.00 0.33 H new ATOM 157 N LYS A 11 -0.881 3.028 -12.031 1.00 0.50 N ATOM 158 CA LYS A 11 -1.339 4.251 -12.734 1.00 0.51 C ATOM 159 C LYS A 11 -0.242 5.308 -12.708 1.00 0.50 C ATOM 160 O LYS A 11 -0.508 6.489 -12.822 1.00 0.58 O ATOM 161 CB LYS A 11 -2.557 4.800 -11.980 1.00 0.65 C ATOM 162 CG LYS A 11 -3.841 4.167 -12.521 1.00 0.90 C ATOM 163 CD LYS A 11 -5.041 4.916 -11.938 1.00 0.71 C ATOM 164 CE LYS A 11 -6.322 4.163 -12.296 1.00 1.58 C ATOM 165 NZ LYS A 11 -6.917 3.543 -11.079 1.00 1.95 N ATOM 0 H LYS A 11 -0.980 3.046 -11.016 1.00 0.50 H new ATOM 0 HA LYS A 11 -1.586 4.012 -13.768 1.00 0.51 H new ATOM 0 HB2 LYS A 11 -2.460 4.590 -10.915 1.00 0.65 H new ATOM 0 HB3 LYS A 11 -2.603 5.884 -12.088 1.00 0.65 H new ATOM 0 HG2 LYS A 11 -3.857 4.217 -13.610 1.00 0.90 H new ATOM 0 HG3 LYS A 11 -3.886 3.112 -12.250 1.00 0.90 H new ATOM 0 HD2 LYS A 11 -4.943 4.998 -10.856 1.00 0.71 H new ATOM 0 HD3 LYS A 11 -5.079 5.931 -12.333 1.00 0.71 H new ATOM 0 HE2 LYS A 11 -7.038 4.847 -12.751 1.00 1.58 H new ATOM 0 HE3 LYS A 11 -6.104 3.392 -13.035 1.00 1.58 H new ATOM 0 HZ1 LYS A 11 -7.787 3.035 -11.338 1.00 1.95 H new ATOM 0 HZ2 LYS A 11 -6.237 2.876 -10.662 1.00 1.95 H new ATOM 0 HZ3 LYS A 11 -7.143 4.285 -10.386 1.00 1.95 H new ATOM 179 N ASP A 12 0.975 4.857 -12.565 1.00 0.44 N ATOM 180 CA ASP A 12 2.112 5.826 -12.525 1.00 0.49 C ATOM 181 C ASP A 12 3.282 5.374 -13.396 1.00 0.43 C ATOM 182 O ASP A 12 3.317 4.261 -13.880 1.00 0.59 O ATOM 183 CB ASP A 12 2.595 5.939 -11.074 1.00 0.60 C ATOM 184 CG ASP A 12 1.895 7.118 -10.396 1.00 0.36 C ATOM 185 OD1 ASP A 12 0.678 7.131 -10.460 1.00 0.70 O ATOM 186 OD2 ASP A 12 2.617 7.940 -9.855 1.00 0.30 O ATOM 0 H ASP A 12 1.231 3.874 -12.475 1.00 0.44 H new ATOM 0 HA ASP A 12 1.760 6.783 -12.909 1.00 0.49 H new ATOM 0 HB2 ASP A 12 2.381 5.016 -10.535 1.00 0.60 H new ATOM 0 HB3 ASP A 12 3.676 6.080 -11.049 1.00 0.60 H new ATOM 191 N ARG A 13 4.220 6.267 -13.567 1.00 0.47 N ATOM 192 CA ARG A 13 5.416 5.955 -14.395 1.00 0.44 C ATOM 193 C ARG A 13 6.428 5.100 -13.629 1.00 0.43 C ATOM 194 O ARG A 13 7.116 4.285 -14.208 1.00 0.42 O ATOM 195 CB ARG A 13 6.078 7.289 -14.759 1.00 0.57 C ATOM 196 CG ARG A 13 7.324 7.027 -15.603 1.00 2.61 C ATOM 197 CD ARG A 13 7.670 8.303 -16.379 1.00 3.33 C ATOM 198 NE ARG A 13 9.020 8.159 -16.994 1.00 3.59 N ATOM 199 CZ ARG A 13 9.357 7.028 -17.551 1.00 4.92 C ATOM 200 NH1 ARG A 13 8.520 6.449 -18.368 1.00 6.36 N ATOM 201 NH2 ARG A 13 10.522 6.513 -17.269 1.00 5.19 N ATOM 0 H ARG A 13 4.207 7.204 -13.165 1.00 0.47 H new ATOM 0 HA ARG A 13 5.105 5.394 -15.277 1.00 0.44 H new ATOM 0 HB2 ARG A 13 5.378 7.916 -15.311 1.00 0.57 H new ATOM 0 HB3 ARG A 13 6.347 7.832 -13.853 1.00 0.57 H new ATOM 0 HG2 ARG A 13 8.158 6.735 -14.965 1.00 2.61 H new ATOM 0 HG3 ARG A 13 7.146 6.202 -16.293 1.00 2.61 H new ATOM 0 HD2 ARG A 13 6.924 8.485 -17.152 1.00 3.33 H new ATOM 0 HD3 ARG A 13 7.653 9.164 -15.711 1.00 3.33 H new ATOM 0 HE ARG A 13 9.676 8.940 -16.980 1.00 3.59 H new ATOM 0 HH11 ARG A 13 7.617 6.881 -18.563 1.00 6.36 H new ATOM 0 HH12 ARG A 13 8.769 5.565 -18.811 1.00 6.36 H new ATOM 0 HH21 ARG A 13 11.149 6.994 -16.624 1.00 5.19 H new ATOM 0 HH22 ARG A 13 10.805 5.630 -17.693 1.00 5.19 H new ATOM 215 N GLN A 14 6.514 5.313 -12.345 1.00 0.53 N ATOM 216 CA GLN A 14 7.479 4.516 -11.531 1.00 0.64 C ATOM 217 C GLN A 14 6.827 3.250 -10.970 1.00 0.55 C ATOM 218 O GLN A 14 7.316 2.660 -10.027 1.00 0.75 O ATOM 219 CB GLN A 14 7.954 5.389 -10.362 1.00 0.84 C ATOM 220 CG GLN A 14 9.464 5.203 -10.151 1.00 1.14 C ATOM 221 CD GLN A 14 9.955 6.200 -9.098 1.00 1.31 C ATOM 222 OE1 GLN A 14 9.485 7.318 -9.021 1.00 1.53 O ATOM 223 NE2 GLN A 14 10.898 5.841 -8.269 1.00 2.03 N ATOM 0 H GLN A 14 5.964 5.998 -11.826 1.00 0.53 H new ATOM 0 HA GLN A 14 8.311 4.215 -12.167 1.00 0.64 H new ATOM 0 HB2 GLN A 14 7.733 6.437 -10.566 1.00 0.84 H new ATOM 0 HB3 GLN A 14 7.415 5.120 -9.453 1.00 0.84 H new ATOM 0 HG2 GLN A 14 9.675 4.183 -9.829 1.00 1.14 H new ATOM 0 HG3 GLN A 14 9.996 5.357 -11.090 1.00 1.14 H new ATOM 0 HE21 GLN A 14 11.298 4.905 -8.326 1.00 2.03 H new ATOM 0 HE22 GLN A 14 11.234 6.497 -7.564 1.00 2.03 H new ATOM 232 N CYS A 15 5.739 2.858 -11.566 1.00 0.28 N ATOM 233 CA CYS A 15 5.027 1.642 -11.102 1.00 0.22 C ATOM 234 C CYS A 15 4.459 0.937 -12.320 1.00 0.21 C ATOM 235 O CYS A 15 3.634 0.061 -12.209 1.00 0.24 O ATOM 236 CB CYS A 15 3.870 2.075 -10.190 1.00 0.23 C ATOM 237 SG CYS A 15 4.113 2.004 -8.395 1.00 0.26 S ATOM 0 H CYS A 15 5.310 3.332 -12.361 1.00 0.28 H new ATOM 0 HA CYS A 15 5.701 0.979 -10.559 1.00 0.22 H new ATOM 0 HB2 CYS A 15 3.609 3.101 -10.449 1.00 0.23 H new ATOM 0 HB3 CYS A 15 3.006 1.456 -10.433 1.00 0.23 H new ATOM 242 N LYS A 16 4.919 1.366 -13.469 1.00 0.18 N ATOM 243 CA LYS A 16 4.446 0.765 -14.734 1.00 0.18 C ATOM 244 C LYS A 16 5.450 -0.231 -15.337 1.00 0.24 C ATOM 245 O LYS A 16 5.059 -1.281 -15.805 1.00 0.29 O ATOM 246 CB LYS A 16 4.210 1.893 -15.741 1.00 0.15 C ATOM 247 CG LYS A 16 2.718 1.964 -16.075 1.00 0.26 C ATOM 248 CD LYS A 16 2.502 3.024 -17.158 1.00 0.30 C ATOM 249 CE LYS A 16 1.410 3.993 -16.705 1.00 0.44 C ATOM 250 NZ LYS A 16 1.031 4.904 -17.822 1.00 0.51 N ATOM 0 H LYS A 16 5.606 2.112 -13.576 1.00 0.18 H new ATOM 0 HA LYS A 16 3.532 0.212 -14.517 1.00 0.18 H new ATOM 0 HB2 LYS A 16 4.548 2.843 -15.327 1.00 0.15 H new ATOM 0 HB3 LYS A 16 4.790 1.716 -16.647 1.00 0.15 H new ATOM 0 HG2 LYS A 16 2.363 0.993 -16.421 1.00 0.26 H new ATOM 0 HG3 LYS A 16 2.144 2.214 -15.183 1.00 0.26 H new ATOM 0 HD2 LYS A 16 3.430 3.565 -17.344 1.00 0.30 H new ATOM 0 HD3 LYS A 16 2.216 2.549 -18.096 1.00 0.30 H new ATOM 0 HE2 LYS A 16 0.536 3.435 -16.369 1.00 0.44 H new ATOM 0 HE3 LYS A 16 1.762 4.576 -15.854 1.00 0.44 H new ATOM 0 HZ1 LYS A 16 0.288 5.557 -17.501 1.00 0.51 H new ATOM 0 HZ2 LYS A 16 1.864 5.449 -18.124 1.00 0.51 H new ATOM 0 HZ3 LYS A 16 0.676 4.343 -18.622 1.00 0.51 H new ATOM 279 N GLN A 18 7.300 -1.931 -13.867 1.00 0.56 N ATOM 280 CA GLN A 18 7.230 -3.071 -12.955 1.00 0.67 C ATOM 281 C GLN A 18 6.598 -4.245 -13.668 1.00 0.86 C ATOM 282 O GLN A 18 5.447 -4.196 -14.057 1.00 1.90 O ATOM 283 CB GLN A 18 6.317 -2.673 -11.793 1.00 0.80 C ATOM 284 CG GLN A 18 7.051 -2.806 -10.458 1.00 0.69 C ATOM 285 CD GLN A 18 8.301 -1.920 -10.462 1.00 1.17 C ATOM 286 OE1 GLN A 18 8.221 -0.717 -10.315 1.00 2.01 O ATOM 287 NE2 GLN A 18 9.470 -2.474 -10.629 1.00 1.18 N ATOM 0 HA GLN A 18 8.227 -3.343 -12.608 1.00 0.67 H new ATOM 0 HB2 GLN A 18 5.978 -1.646 -11.926 1.00 0.80 H new ATOM 0 HB3 GLN A 18 5.428 -3.304 -11.790 1.00 0.80 H new ATOM 0 HG2 GLN A 18 6.392 -2.517 -9.640 1.00 0.69 H new ATOM 0 HG3 GLN A 18 7.332 -3.846 -10.289 1.00 0.69 H new ATOM 0 HE21 GLN A 18 9.543 -3.484 -10.753 1.00 1.18 H new ATOM 0 HE22 GLN A 18 10.311 -1.897 -10.636 1.00 1.18 H new ATOM 296 N ARG A 19 7.373 -5.258 -13.843 1.00 0.55 N ATOM 297 CA ARG A 19 6.857 -6.475 -14.533 1.00 0.62 C ATOM 298 C ARG A 19 5.437 -6.787 -14.058 1.00 0.58 C ATOM 299 O ARG A 19 4.687 -7.469 -14.728 1.00 0.73 O ATOM 300 CB ARG A 19 7.766 -7.658 -14.179 1.00 0.70 C ATOM 301 CG ARG A 19 8.965 -7.675 -15.129 1.00 1.28 C ATOM 302 CD ARG A 19 9.909 -8.807 -14.724 1.00 1.38 C ATOM 303 NE ARG A 19 9.994 -9.788 -15.842 1.00 1.12 N ATOM 304 CZ ARG A 19 11.166 -10.176 -16.264 1.00 0.88 C ATOM 305 NH1 ARG A 19 12.031 -9.274 -16.639 1.00 1.36 N ATOM 306 NH2 ARG A 19 11.434 -11.452 -16.293 1.00 0.55 N ATOM 0 H ARG A 19 8.346 -5.307 -13.541 1.00 0.55 H new ATOM 0 HA ARG A 19 6.846 -6.304 -15.609 1.00 0.62 H new ATOM 0 HB2 ARG A 19 8.106 -7.574 -13.147 1.00 0.70 H new ATOM 0 HB3 ARG A 19 7.212 -8.593 -14.257 1.00 0.70 H new ATOM 0 HG2 ARG A 19 8.629 -7.815 -16.156 1.00 1.28 H new ATOM 0 HG3 ARG A 19 9.487 -6.719 -15.092 1.00 1.28 H new ATOM 0 HD2 ARG A 19 10.898 -8.410 -14.495 1.00 1.38 H new ATOM 0 HD3 ARG A 19 9.545 -9.296 -13.820 1.00 1.38 H new ATOM 0 HE ARG A 19 9.145 -10.153 -16.273 1.00 1.12 H new ATOM 0 HH11 ARG A 19 11.786 -8.285 -16.599 1.00 1.36 H new ATOM 0 HH12 ARG A 19 12.952 -9.558 -16.972 1.00 1.36 H new ATOM 0 HH21 ARG A 19 10.733 -12.127 -15.989 1.00 0.55 H new ATOM 0 HH22 ARG A 19 12.345 -11.775 -16.620 1.00 0.55 H new ATOM 320 N CYS A 20 5.104 -6.271 -12.904 1.00 0.47 N ATOM 321 CA CYS A 20 3.750 -6.506 -12.341 1.00 0.55 C ATOM 322 C CYS A 20 2.752 -5.465 -12.860 1.00 0.70 C ATOM 323 O CYS A 20 1.815 -5.110 -12.175 1.00 1.64 O ATOM 324 CB CYS A 20 3.852 -6.369 -10.814 1.00 0.64 C ATOM 325 SG CYS A 20 3.899 -4.687 -10.135 1.00 0.48 S ATOM 0 H CYS A 20 5.717 -5.695 -12.328 1.00 0.47 H new ATOM 0 HA CYS A 20 3.401 -7.496 -12.636 1.00 0.55 H new ATOM 0 HB2 CYS A 20 3.003 -6.889 -10.370 1.00 0.64 H new ATOM 0 HB3 CYS A 20 4.751 -6.891 -10.487 1.00 0.64 H new ATOM 330 N CYS A 21 2.969 -4.994 -14.063 1.00 0.22 N ATOM 331 CA CYS A 21 2.038 -3.977 -14.631 1.00 0.21 C ATOM 332 C CYS A 21 2.045 -3.999 -16.159 1.00 0.37 C ATOM 333 O CYS A 21 1.118 -4.483 -16.778 1.00 0.40 O ATOM 334 CB CYS A 21 2.501 -2.600 -14.162 1.00 0.24 C ATOM 335 SG CYS A 21 2.442 -2.297 -12.383 1.00 0.32 S ATOM 0 H CYS A 21 3.743 -5.267 -14.669 1.00 0.22 H new ATOM 0 HA CYS A 21 1.026 -4.200 -14.293 1.00 0.21 H new ATOM 0 HB2 CYS A 21 3.526 -2.451 -14.500 1.00 0.24 H new ATOM 0 HB3 CYS A 21 1.889 -1.846 -14.658 1.00 0.24 H new ATOM 340 N ALA A 22 3.089 -3.471 -16.734 1.00 0.53 N ATOM 341 CA ALA A 22 3.180 -3.449 -18.220 1.00 0.72 C ATOM 342 C ALA A 22 2.724 -4.777 -18.823 1.00 1.03 C ATOM 343 O ALA A 22 1.754 -4.847 -19.551 1.00 1.82 O ATOM 344 CB ALA A 22 4.643 -3.211 -18.605 1.00 0.66 C ATOM 0 H ALA A 22 3.880 -3.055 -16.242 1.00 0.53 H new ATOM 0 HA ALA A 22 2.534 -2.659 -18.602 1.00 0.72 H new ATOM 0 HB1 ALA A 22 4.735 -3.191 -19.691 1.00 0.66 H new ATOM 0 HB2 ALA A 22 4.977 -2.258 -18.195 1.00 0.66 H new ATOM 0 HB3 ALA A 22 5.260 -4.015 -18.204 1.00 0.66 H new