USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 246 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 CYS SG : rot 177:sc= 0.564 USER MOD Set 1.2: A 23 CYS SG : rot -53:sc= -0.262 USER MOD Set 2.1: A 8 CYS SG : rot -7:sc= -2.95! USER MOD Set 2.2: A 11 CYS SG : rot -59:sc= 1.54 USER MOD Set 2.3: A 28 CYS SG : rot -126:sc= 0.639 USER MOD Set 2.4: A 32 CYS SG : rot 111:sc= 0.312 USER MOD Single : A 7 LYS NZ :NH3+ 167:sc=-0.00852 (180deg=-0.141) USER MOD Single : A 17 LYS NZ :NH3+ 143:sc= 1.14 (180deg=0.917) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -157:sc= 0.943 (180deg=0.369) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 106:sc= 0.902 USER MOD Single : A 29 SER OG : rot 180:sc= 0.22 USER MOD Single : A 31 LYS NZ :NH3+ 167:sc= -0.0385 (180deg=-0.235) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -160:sc= -0.0873 (180deg=-0.44) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -10.166 1.683 -0.616 1.00 0.00 N ATOM 108 CA VAL A 6 -8.943 1.703 -1.356 1.00 0.00 C ATOM 109 C VAL A 6 -8.429 0.290 -1.584 1.00 0.00 C ATOM 110 O VAL A 6 -8.607 -0.591 -0.745 1.00 0.00 O ATOM 111 CB VAL A 6 -7.905 2.565 -0.618 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.238 1.805 0.516 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.904 3.124 -1.597 1.00 0.00 C ATOM 0 HA VAL A 6 -9.125 2.145 -2.336 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.425 3.403 -0.153 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.512 2.451 1.010 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.993 1.490 1.236 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.729 0.928 0.116 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.174 3.733 -1.063 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.393 2.305 -2.103 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.420 3.739 -2.334 1.00 0.00 H new ATOM 123 N LYS A 7 -7.825 0.079 -2.737 1.00 0.00 N ATOM 124 CA LYS A 7 -7.290 -1.220 -3.095 1.00 0.00 C ATOM 125 C LYS A 7 -5.785 -1.236 -2.887 1.00 0.00 C ATOM 126 O LYS A 7 -5.148 -0.185 -2.851 1.00 0.00 O ATOM 127 CB LYS A 7 -7.629 -1.552 -4.550 1.00 0.00 C ATOM 128 CG LYS A 7 -9.112 -1.580 -4.840 1.00 0.00 C ATOM 129 CD LYS A 7 -9.777 -2.730 -4.112 1.00 0.00 C ATOM 130 CE LYS A 7 -11.229 -2.867 -4.503 1.00 0.00 C ATOM 131 NZ LYS A 7 -11.395 -3.330 -5.908 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.692 0.798 -3.448 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.743 -1.976 -2.454 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.155 -0.817 -5.200 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.201 -2.523 -4.801 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.566 -0.638 -4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.276 -1.678 -5.913 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.250 -3.657 -4.336 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.702 -2.573 -3.036 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.719 -3.571 -3.831 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.729 -1.906 -4.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.382 -3.619 -6.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.154 -2.556 -6.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.765 -4.139 -6.084 1.00 0.00 H new ATOM 145 N CYS A 8 -5.230 -2.431 -2.731 1.00 0.00 N ATOM 146 CA CYS A 8 -3.802 -2.594 -2.524 1.00 0.00 C ATOM 147 C CYS A 8 -3.028 -2.037 -3.709 1.00 0.00 C ATOM 148 O CYS A 8 -3.104 -2.574 -4.811 1.00 0.00 O ATOM 149 CB CYS A 8 -3.474 -4.075 -2.346 1.00 0.00 C ATOM 150 SG CYS A 8 -1.761 -4.435 -1.884 1.00 0.00 S ATOM 0 H CYS A 8 -5.754 -3.306 -2.745 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.513 -2.047 -1.627 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.134 -4.488 -1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.699 -4.595 -3.277 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.060 -3.341 -1.930 1.00 0.00 H new ATOM 155 N GLY A 9 -2.268 -0.981 -3.474 1.00 0.00 N ATOM 156 CA GLY A 9 -1.531 -0.339 -4.541 1.00 0.00 C ATOM 157 C GLY A 9 -0.293 -1.112 -4.948 1.00 0.00 C ATOM 158 O GLY A 9 0.471 -0.665 -5.798 1.00 0.00 O ATOM 0 H GLY A 9 -2.147 -0.554 -2.556 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.182 -0.223 -5.407 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.240 0.663 -4.224 1.00 0.00 H new ATOM 162 N ILE A 10 -0.094 -2.277 -4.349 1.00 0.00 N ATOM 163 CA ILE A 10 1.087 -3.070 -4.630 1.00 0.00 C ATOM 164 C ILE A 10 0.748 -4.255 -5.527 1.00 0.00 C ATOM 165 O ILE A 10 1.498 -4.583 -6.437 1.00 0.00 O ATOM 166 CB ILE A 10 1.752 -3.562 -3.329 1.00 0.00 C ATOM 167 CG1 ILE A 10 1.985 -2.369 -2.394 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.062 -4.280 -3.632 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.842 -2.678 -1.190 1.00 0.00 C ATOM 0 H ILE A 10 -0.733 -2.690 -3.669 1.00 0.00 H new ATOM 0 HA ILE A 10 1.794 -2.428 -5.155 1.00 0.00 H new ATOM 0 HB ILE A 10 1.091 -4.275 -2.836 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.453 -1.565 -2.961 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.019 -1.997 -2.052 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.515 -4.619 -2.700 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.866 -5.139 -4.274 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.743 -3.596 -4.139 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.955 -1.779 -0.584 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.367 -3.459 -0.596 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.823 -3.019 -1.520 1.00 0.00 H new ATOM 181 N CYS A 11 -0.395 -4.885 -5.290 1.00 0.00 N ATOM 182 CA CYS A 11 -0.781 -6.036 -6.101 1.00 0.00 C ATOM 183 C CYS A 11 -2.085 -5.785 -6.844 1.00 0.00 C ATOM 184 O CYS A 11 -2.398 -6.471 -7.814 1.00 0.00 O ATOM 185 CB CYS A 11 -0.895 -7.300 -5.245 1.00 0.00 C ATOM 186 SG CYS A 11 -2.277 -7.307 -4.077 1.00 0.00 S ATOM 0 H CYS A 11 -1.059 -4.628 -4.560 1.00 0.00 H new ATOM 0 HA CYS A 11 0.006 -6.187 -6.840 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.993 -8.161 -5.906 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.033 -7.429 -4.688 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.169 -6.293 -3.271 1.00 0.00 H new ATOM 191 N ARG A 12 -2.835 -4.785 -6.376 1.00 0.00 N ATOM 192 CA ARG A 12 -4.135 -4.439 -6.947 1.00 0.00 C ATOM 193 C ARG A 12 -5.101 -5.616 -6.877 1.00 0.00 C ATOM 194 O ARG A 12 -5.999 -5.747 -7.703 1.00 0.00 O ATOM 195 CB ARG A 12 -3.980 -3.945 -8.391 1.00 0.00 C ATOM 196 CG ARG A 12 -3.260 -2.610 -8.498 1.00 0.00 C ATOM 197 CD ARG A 12 -4.080 -1.493 -7.874 1.00 0.00 C ATOM 198 NE ARG A 12 -3.320 -0.256 -7.744 1.00 0.00 N ATOM 199 CZ ARG A 12 -3.790 0.847 -7.167 1.00 0.00 C ATOM 200 NH1 ARG A 12 -5.038 0.886 -6.717 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 -3.017 1.916 -7.055 1.00 0.00 N ATOM 0 H ARG A 12 -2.558 -4.194 -5.592 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.556 -3.629 -6.352 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.433 -4.692 -8.966 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.967 -3.854 -8.844 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.292 -2.675 -8.002 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.066 -2.381 -9.546 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.965 -1.311 -8.484 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.429 -1.807 -6.891 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.371 -0.235 -8.118 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.640 0.069 -6.813 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.395 1.733 -6.275 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.061 1.894 -7.411 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.377 2.762 -6.613 1.00 0.00 H new ATOM 215 N GLY A 13 -4.915 -6.458 -5.868 1.00 0.00 N ATOM 216 CA GLY A 13 -5.754 -7.626 -5.712 1.00 0.00 C ATOM 217 C GLY A 13 -7.011 -7.321 -4.928 1.00 0.00 C ATOM 218 O GLY A 13 -8.110 -7.300 -5.484 1.00 0.00 O ATOM 0 H GLY A 13 -4.195 -6.350 -5.154 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.025 -8.012 -6.695 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.192 -8.411 -5.205 1.00 0.00 H new ATOM 222 N VAL A 14 -6.851 -7.073 -3.638 1.00 0.00 N ATOM 223 CA VAL A 14 -7.980 -6.757 -2.778 1.00 0.00 C ATOM 224 C VAL A 14 -7.795 -5.386 -2.139 1.00 0.00 C ATOM 225 O VAL A 14 -6.874 -4.648 -2.502 1.00 0.00 O ATOM 226 CB VAL A 14 -8.184 -7.822 -1.672 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.366 -9.203 -2.278 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.023 -7.829 -0.692 1.00 0.00 C ATOM 0 H VAL A 14 -5.949 -7.084 -3.163 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.870 -6.751 -3.407 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.090 -7.558 -1.126 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.507 -9.934 -1.482 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.240 -9.202 -2.929 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.481 -9.465 -2.858 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.196 -8.587 0.072 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.099 -8.055 -1.224 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.940 -6.850 -0.220 1.00 0.00 H new ATOM 238 N ASP A 15 -8.676 -5.054 -1.205 1.00 0.00 N ATOM 239 CA ASP A 15 -8.603 -3.802 -0.465 1.00 0.00 C ATOM 240 C ASP A 15 -7.245 -3.613 0.209 1.00 0.00 C ATOM 241 O ASP A 15 -6.591 -4.574 0.624 1.00 0.00 O ATOM 242 CB ASP A 15 -9.708 -3.755 0.595 1.00 0.00 C ATOM 243 CG ASP A 15 -9.625 -4.902 1.586 1.00 0.00 C ATOM 244 OD1 ASP A 15 -8.928 -4.767 2.614 1.00 0.00 O1- ATOM 245 OD2 ASP A 15 -10.274 -5.946 1.351 1.00 0.00 O ATOM 0 H ASP A 15 -9.463 -5.646 -0.939 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.738 -2.992 -1.182 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.647 -2.810 1.135 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.679 -3.778 0.101 1.00 0.00 H new ATOM 250 N GLY A 16 -6.822 -2.362 0.289 1.00 0.00 N ATOM 251 CA GLY A 16 -5.620 -2.020 1.010 1.00 0.00 C ATOM 252 C GLY A 16 -5.936 -1.658 2.444 1.00 0.00 C ATOM 253 O GLY A 16 -5.878 -0.490 2.831 1.00 0.00 O ATOM 0 H GLY A 16 -7.299 -1.569 -0.140 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.926 -2.860 0.987 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.123 -1.183 0.520 1.00 0.00 H new ATOM 257 N LYS A 17 -6.290 -2.673 3.218 1.00 0.00 N ATOM 258 CA LYS A 17 -6.713 -2.498 4.602 1.00 0.00 C ATOM 259 C LYS A 17 -5.637 -1.859 5.477 1.00 0.00 C ATOM 260 O LYS A 17 -5.949 -1.243 6.497 1.00 0.00 O ATOM 261 CB LYS A 17 -7.130 -3.839 5.191 1.00 0.00 C ATOM 262 CG LYS A 17 -6.219 -4.980 4.790 1.00 0.00 C ATOM 263 CD LYS A 17 -6.501 -6.225 5.605 1.00 0.00 C ATOM 264 CE LYS A 17 -7.912 -6.751 5.373 1.00 0.00 C ATOM 265 NZ LYS A 17 -8.196 -6.982 3.930 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.293 -3.644 2.905 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.561 -1.813 4.590 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.146 -3.761 6.278 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.147 -4.067 4.873 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.352 -5.199 3.731 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.179 -4.682 4.926 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.778 -6.999 5.346 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.366 -6.004 6.664 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.045 -7.683 5.922 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.634 -6.039 5.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.786 -7.832 3.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.699 -6.160 3.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.301 -7.116 3.417 1.00 0.00 H new ATOM 279 N TYR A 18 -4.378 -2.008 5.095 1.00 0.00 N ATOM 280 CA TYR A 18 -3.291 -1.424 5.861 1.00 0.00 C ATOM 281 C TYR A 18 -2.584 -0.340 5.062 1.00 0.00 C ATOM 282 O TYR A 18 -2.643 -0.319 3.830 1.00 0.00 O ATOM 283 CB TYR A 18 -2.303 -2.495 6.316 1.00 0.00 C ATOM 284 CG TYR A 18 -2.765 -3.230 7.545 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.781 -4.159 7.464 1.00 0.00 C ATOM 286 CD2 TYR A 18 -2.194 -2.985 8.787 1.00 0.00 C ATOM 287 CE1 TYR A 18 -4.224 -4.831 8.578 1.00 0.00 C ATOM 288 CE2 TYR A 18 -2.629 -3.655 9.913 1.00 0.00 C ATOM 289 CZ TYR A 18 -3.648 -4.578 9.803 1.00 0.00 C ATOM 290 OH TYR A 18 -4.092 -5.249 10.919 1.00 0.00 O ATOM 0 H TYR A 18 -4.086 -2.525 4.265 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.720 -0.963 6.751 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.150 -3.209 5.507 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.338 -2.030 6.517 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.237 -4.362 6.507 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.398 -2.260 8.873 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.021 -5.555 8.493 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.175 -3.458 10.873 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.581 -4.956 11.702 1.00 0.00 H new ATOM 300 N LYS A 19 -1.910 0.554 5.767 1.00 0.00 N ATOM 301 CA LYS A 19 -1.269 1.698 5.139 1.00 0.00 C ATOM 302 C LYS A 19 0.159 1.845 5.650 1.00 0.00 C ATOM 303 O LYS A 19 0.447 1.534 6.806 1.00 0.00 O ATOM 304 CB LYS A 19 -2.095 2.961 5.430 1.00 0.00 C ATOM 305 CG LYS A 19 -1.843 4.143 4.496 1.00 0.00 C ATOM 306 CD LYS A 19 -0.612 4.946 4.880 1.00 0.00 C ATOM 307 CE LYS A 19 -0.781 6.423 4.547 1.00 0.00 C ATOM 308 NZ LYS A 19 -1.231 6.648 3.144 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.792 0.509 6.779 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.223 1.550 4.060 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.152 2.701 5.381 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.892 3.279 6.453 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.728 3.776 3.476 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.715 4.798 4.503 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.421 4.832 5.947 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.259 4.551 4.356 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.505 6.865 5.232 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.166 6.938 4.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.965 7.608 2.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.778 5.952 2.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.264 6.542 3.090 1.00 0.00 H new ATOM 322 N CYS A 20 1.048 2.302 4.779 1.00 0.00 N ATOM 323 CA CYS A 20 2.447 2.493 5.137 1.00 0.00 C ATOM 324 C CYS A 20 2.692 3.951 5.494 1.00 0.00 C ATOM 325 O CYS A 20 2.684 4.813 4.622 1.00 0.00 O ATOM 326 CB CYS A 20 3.365 2.076 3.983 1.00 0.00 C ATOM 327 SG CYS A 20 5.125 2.097 4.395 1.00 0.00 S ATOM 0 H CYS A 20 0.824 2.548 3.815 1.00 0.00 H new ATOM 0 HA CYS A 20 2.673 1.866 6.000 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.091 1.072 3.659 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.193 2.742 3.137 1.00 0.00 H new ATOM 0 HG CYS A 20 5.814 1.668 3.379 1.00 0.00 H new ATOM 332 N PRO A 21 2.910 4.246 6.781 1.00 0.00 N ATOM 333 CA PRO A 21 3.105 5.621 7.258 1.00 0.00 C ATOM 334 C PRO A 21 4.378 6.266 6.713 1.00 0.00 C ATOM 335 O PRO A 21 4.549 7.483 6.783 1.00 0.00 O ATOM 336 CB PRO A 21 3.195 5.465 8.780 1.00 0.00 C ATOM 337 CG PRO A 21 3.607 4.049 8.995 1.00 0.00 C ATOM 338 CD PRO A 21 2.975 3.266 7.880 1.00 0.00 C ATOM 0 HA PRO A 21 2.298 6.275 6.927 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.921 6.157 9.206 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.237 5.675 9.256 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.692 3.950 8.976 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.271 3.687 9.967 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.572 2.395 7.609 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.985 2.901 8.154 1.00 0.00 H new ATOM 346 N LYS A 22 5.257 5.448 6.154 1.00 0.00 N ATOM 347 CA LYS A 22 6.536 5.932 5.655 1.00 0.00 C ATOM 348 C LYS A 22 6.394 6.537 4.262 1.00 0.00 C ATOM 349 O LYS A 22 6.680 7.715 4.061 1.00 0.00 O ATOM 350 CB LYS A 22 7.556 4.795 5.635 1.00 0.00 C ATOM 351 CG LYS A 22 7.697 4.087 6.972 1.00 0.00 C ATOM 352 CD LYS A 22 8.213 5.026 8.049 1.00 0.00 C ATOM 353 CE LYS A 22 8.256 4.350 9.408 1.00 0.00 C ATOM 354 NZ LYS A 22 8.887 5.222 10.434 1.00 0.00 N1+ ATOM 0 H LYS A 22 5.108 4.446 6.034 1.00 0.00 H new ATOM 0 HA LYS A 22 6.886 6.715 6.327 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.264 4.068 4.877 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.527 5.193 5.339 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.731 3.682 7.274 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.378 3.243 6.867 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.212 5.372 7.783 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.574 5.907 8.101 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.243 4.094 9.720 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.812 3.415 9.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.899 4.728 11.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.862 5.445 10.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.342 6.103 10.523 1.00 0.00 H new ATOM 368 N CYS A 23 5.942 5.737 3.302 1.00 0.00 N ATOM 369 CA CYS A 23 5.813 6.214 1.929 1.00 0.00 C ATOM 370 C CYS A 23 4.392 6.682 1.658 1.00 0.00 C ATOM 371 O CYS A 23 4.172 7.638 0.920 1.00 0.00 O ATOM 372 CB CYS A 23 6.213 5.128 0.924 1.00 0.00 C ATOM 373 SG CYS A 23 5.256 3.599 1.050 1.00 0.00 S ATOM 0 H CYS A 23 5.662 4.767 3.446 1.00 0.00 H new ATOM 0 HA CYS A 23 6.492 7.058 1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.105 5.527 -0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.268 4.893 1.063 1.00 0.00 H new ATOM 0 HG CYS A 23 5.287 3.167 2.276 1.00 0.00 H new ATOM 378 N GLY A 24 3.434 6.006 2.275 1.00 0.00 N ATOM 379 CA GLY A 24 2.046 6.353 2.094 1.00 0.00 C ATOM 380 C GLY A 24 1.290 5.301 1.312 1.00 0.00 C ATOM 381 O GLY A 24 0.116 5.485 0.993 1.00 0.00 O ATOM 0 H GLY A 24 3.599 5.218 2.902 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.577 6.486 3.069 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.977 7.309 1.574 1.00 0.00 H new ATOM 385 N VAL A 25 1.947 4.179 1.038 1.00 0.00 N ATOM 386 CA VAL A 25 1.376 3.160 0.169 1.00 0.00 C ATOM 387 C VAL A 25 0.280 2.368 0.882 1.00 0.00 C ATOM 388 O VAL A 25 0.230 2.314 2.116 1.00 0.00 O ATOM 389 CB VAL A 25 2.465 2.192 -0.355 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.838 1.147 0.689 1.00 0.00 C ATOM 391 CG2 VAL A 25 2.030 1.533 -1.654 1.00 0.00 C ATOM 0 H VAL A 25 2.872 3.954 1.404 1.00 0.00 H new ATOM 0 HA VAL A 25 0.932 3.679 -0.680 1.00 0.00 H new ATOM 0 HB VAL A 25 3.357 2.784 -0.558 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.605 0.486 0.285 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.221 1.644 1.581 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.956 0.562 0.950 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.813 0.858 -2.000 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.113 0.968 -1.486 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.852 2.299 -2.409 1.00 0.00 H new ATOM 401 N ARG A 26 -0.598 1.777 0.092 1.00 0.00 N ATOM 402 CA ARG A 26 -1.672 0.939 0.598 1.00 0.00 C ATOM 403 C ARG A 26 -1.439 -0.510 0.203 1.00 0.00 C ATOM 404 O ARG A 26 -1.221 -0.814 -0.968 1.00 0.00 O ATOM 405 CB ARG A 26 -3.020 1.407 0.044 1.00 0.00 C ATOM 406 CG ARG A 26 -3.603 2.601 0.775 1.00 0.00 C ATOM 407 CD ARG A 26 -4.071 2.210 2.165 1.00 0.00 C ATOM 408 NE ARG A 26 -4.679 3.328 2.882 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.512 3.184 3.911 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.901 1.969 4.290 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -5.973 4.254 4.551 1.00 0.00 N ATOM 0 H ARG A 26 -0.587 1.865 -0.924 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.685 1.019 1.685 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.901 1.661 -1.009 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.729 0.581 0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.854 3.389 0.848 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.439 3.008 0.206 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.792 1.396 2.087 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.224 1.832 2.738 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.452 4.274 2.577 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.561 1.146 3.792 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.539 1.861 5.078 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.689 5.188 4.254 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.611 4.141 5.339 1.00 0.00 H new ATOM 425 N TYR A 27 -1.484 -1.399 1.176 1.00 0.00 N ATOM 426 CA TYR A 27 -1.317 -2.818 0.909 1.00 0.00 C ATOM 427 C TYR A 27 -2.418 -3.642 1.552 1.00 0.00 C ATOM 428 O TYR A 27 -3.032 -3.245 2.541 1.00 0.00 O ATOM 429 CB TYR A 27 0.054 -3.339 1.364 1.00 0.00 C ATOM 430 CG TYR A 27 0.711 -2.545 2.468 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.044 -2.264 3.649 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.010 -2.084 2.324 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.656 -1.545 4.655 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.626 -1.366 3.326 1.00 0.00 C ATOM 435 CZ TYR A 27 1.942 -1.102 4.490 1.00 0.00 C ATOM 436 OH TYR A 27 2.548 -0.400 5.501 1.00 0.00 O ATOM 0 H TYR A 27 -1.634 -1.166 2.158 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.380 -2.931 -0.173 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.060 -4.370 1.699 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.722 -3.355 0.503 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.969 -2.613 3.784 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.549 -2.291 1.411 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.123 -1.332 5.570 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.639 -1.013 3.198 1.00 0.00 H new ATOM 0 HH TYR A 27 3.207 -0.972 5.947 1.00 0.00 H new ATOM 446 N CYS A 28 -2.644 -4.805 0.961 1.00 0.00 N ATOM 447 CA CYS A 28 -3.724 -5.691 1.354 1.00 0.00 C ATOM 448 C CYS A 28 -3.381 -6.461 2.623 1.00 0.00 C ATOM 449 O CYS A 28 -4.269 -7.006 3.276 1.00 0.00 O ATOM 450 CB CYS A 28 -4.033 -6.667 0.213 1.00 0.00 C ATOM 451 SG CYS A 28 -2.631 -7.701 -0.293 1.00 0.00 S ATOM 0 H CYS A 28 -2.078 -5.161 0.190 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.604 -5.082 1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.854 -7.315 0.519 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.379 -6.099 -0.650 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.437 -7.574 -1.572 1.00 0.00 H new ATOM 456 N SER A 29 -2.094 -6.502 2.963 1.00 0.00 N ATOM 457 CA SER A 29 -1.635 -7.217 4.147 1.00 0.00 C ATOM 458 C SER A 29 -0.112 -7.162 4.234 1.00 0.00 C ATOM 459 O SER A 29 0.532 -6.465 3.441 1.00 0.00 O ATOM 460 CB SER A 29 -2.097 -8.683 4.104 1.00 0.00 C ATOM 461 OG SER A 29 -1.950 -9.313 5.363 1.00 0.00 O ATOM 0 H SER A 29 -1.351 -6.047 2.433 1.00 0.00 H new ATOM 0 HA SER A 29 -2.064 -6.738 5.027 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.141 -8.727 3.794 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.519 -9.225 3.355 1.00 0.00 H new ATOM 0 HG SER A 29 -2.254 -10.243 5.301 1.00 0.00 H new ATOM 467 N LEU A 30 0.458 -7.921 5.167 1.00 0.00 N ATOM 468 CA LEU A 30 1.906 -7.988 5.338 1.00 0.00 C ATOM 469 C LEU A 30 2.561 -8.597 4.097 1.00 0.00 C ATOM 470 O LEU A 30 3.758 -8.419 3.854 1.00 0.00 O ATOM 471 CB LEU A 30 2.257 -8.821 6.577 1.00 0.00 C ATOM 472 CG LEU A 30 3.722 -8.763 7.021 1.00 0.00 C ATOM 473 CD1 LEU A 30 4.058 -7.390 7.578 1.00 0.00 C ATOM 474 CD2 LEU A 30 4.011 -9.843 8.052 1.00 0.00 C ATOM 0 H LEU A 30 -0.066 -8.502 5.821 1.00 0.00 H new ATOM 0 HA LEU A 30 2.285 -6.975 5.474 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.632 -8.488 7.405 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.997 -9.861 6.379 1.00 0.00 H new ATOM 0 HG LEU A 30 4.352 -8.943 6.150 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.103 -7.369 7.888 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.892 -6.635 6.810 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.420 -7.180 8.437 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.056 -9.786 8.355 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.372 -9.695 8.923 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.812 -10.823 7.618 1.00 0.00 H new ATOM 486 N LYS A 31 1.755 -9.308 3.312 1.00 0.00 N ATOM 487 CA LYS A 31 2.218 -9.943 2.080 1.00 0.00 C ATOM 488 C LYS A 31 2.878 -8.925 1.150 1.00 0.00 C ATOM 489 O LYS A 31 3.973 -9.157 0.635 1.00 0.00 O ATOM 490 CB LYS A 31 1.046 -10.616 1.360 1.00 0.00 C ATOM 491 CG LYS A 31 0.296 -11.628 2.214 1.00 0.00 C ATOM 492 CD LYS A 31 1.182 -12.798 2.611 1.00 0.00 C ATOM 493 CE LYS A 31 0.422 -13.822 3.444 1.00 0.00 C ATOM 494 NZ LYS A 31 -0.757 -14.372 2.724 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.766 -9.460 3.511 1.00 0.00 H new ATOM 0 HA LYS A 31 2.959 -10.696 2.348 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.348 -9.848 1.027 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.420 -11.116 0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.082 -11.138 3.111 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.569 -11.998 1.664 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.575 -13.278 1.715 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.038 -12.431 3.177 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.093 -14.637 3.714 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.093 -13.359 4.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.111 -15.211 3.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.506 -13.651 2.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.480 -14.639 1.758 1.00 0.00 H new ATOM 508 N CYS A 32 2.208 -7.800 0.941 1.00 0.00 N ATOM 509 CA CYS A 32 2.733 -6.745 0.086 1.00 0.00 C ATOM 510 C CYS A 32 3.499 -5.711 0.911 1.00 0.00 C ATOM 511 O CYS A 32 4.292 -4.940 0.378 1.00 0.00 O ATOM 512 CB CYS A 32 1.595 -6.084 -0.692 1.00 0.00 C ATOM 513 SG CYS A 32 0.782 -7.193 -1.864 1.00 0.00 S ATOM 0 H CYS A 32 1.298 -7.595 1.353 1.00 0.00 H new ATOM 0 HA CYS A 32 3.429 -7.188 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.854 -5.708 0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.987 -5.222 -1.232 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.419 -7.461 -1.446 1.00 0.00 H new ATOM 518 N TYR A 33 3.245 -5.709 2.214 1.00 0.00 N ATOM 519 CA TYR A 33 3.944 -4.822 3.138 1.00 0.00 C ATOM 520 C TYR A 33 5.449 -5.059 3.056 1.00 0.00 C ATOM 521 O TYR A 33 6.212 -4.172 2.670 1.00 0.00 O ATOM 522 CB TYR A 33 3.449 -5.082 4.567 1.00 0.00 C ATOM 523 CG TYR A 33 3.798 -4.015 5.588 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.735 -3.023 5.322 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.167 -4.002 6.825 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.033 -2.053 6.263 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.460 -3.041 7.768 1.00 0.00 C ATOM 528 CZ TYR A 33 4.392 -2.068 7.483 1.00 0.00 C ATOM 529 OH TYR A 33 4.682 -1.108 8.426 1.00 0.00 O ATOM 0 H TYR A 33 2.555 -6.316 2.658 1.00 0.00 H new ATOM 0 HA TYR A 33 3.739 -3.786 2.867 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.365 -5.194 4.542 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.860 -6.033 4.907 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.238 -3.009 4.366 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.432 -4.760 7.052 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.764 -1.289 6.043 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.961 -3.051 8.726 1.00 0.00 H new ATOM 0 HH TYR A 33 4.141 -1.264 9.228 1.00 0.00 H new ATOM 539 N LYS A 34 5.866 -6.267 3.398 1.00 0.00 N ATOM 540 CA LYS A 34 7.276 -6.619 3.370 1.00 0.00 C ATOM 541 C LYS A 34 7.702 -7.075 1.979 1.00 0.00 C ATOM 542 O LYS A 34 8.256 -8.164 1.803 1.00 0.00 O ATOM 543 CB LYS A 34 7.576 -7.702 4.404 1.00 0.00 C ATOM 544 CG LYS A 34 7.392 -7.233 5.833 1.00 0.00 C ATOM 545 CD LYS A 34 7.897 -8.271 6.823 1.00 0.00 C ATOM 546 CE LYS A 34 8.009 -7.704 8.229 1.00 0.00 C ATOM 547 NZ LYS A 34 9.009 -6.607 8.305 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.248 -7.021 3.698 1.00 0.00 H new ATOM 0 HA LYS A 34 7.851 -5.728 3.621 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.925 -8.558 4.223 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.601 -8.047 4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.926 -6.295 5.982 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.337 -7.032 6.019 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.221 -9.126 6.829 1.00 0.00 H new ATOM 0 HD3 LYS A 34 8.872 -8.637 6.500 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.036 -7.331 8.549 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.289 -8.499 8.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.307 -6.477 9.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.836 -6.850 7.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.585 -5.725 7.952 1.00 0.00 H new ATOM 561 N ASP A 35 7.427 -6.237 0.994 1.00 0.00 N ATOM 562 CA ASP A 35 7.859 -6.474 -0.362 1.00 0.00 C ATOM 563 C ASP A 35 8.942 -5.471 -0.725 1.00 0.00 C ATOM 564 O ASP A 35 8.915 -4.329 -0.267 1.00 0.00 O ATOM 565 CB ASP A 35 6.676 -6.353 -1.326 1.00 0.00 C ATOM 566 CG ASP A 35 7.088 -6.514 -2.770 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.447 -5.506 -3.399 1.00 0.00 O1- ATOM 568 OD2 ASP A 35 7.073 -7.659 -3.278 1.00 0.00 O ATOM 0 H ASP A 35 6.897 -5.374 1.118 1.00 0.00 H new ATOM 0 HA ASP A 35 8.261 -7.484 -0.442 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.930 -7.108 -1.078 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.201 -5.381 -1.193 1.00 0.00 H new ATOM 573 N ALA A 36 9.903 -5.907 -1.516 1.00 0.00 N ATOM 574 CA ALA A 36 10.987 -5.039 -1.949 1.00 0.00 C ATOM 575 C ALA A 36 11.149 -5.103 -3.464 1.00 0.00 C ATOM 576 O ALA A 36 12.238 -4.888 -3.999 1.00 0.00 O ATOM 577 CB ALA A 36 12.280 -5.423 -1.248 1.00 0.00 C ATOM 0 H ALA A 36 9.957 -6.860 -1.874 1.00 0.00 H new ATOM 0 HA ALA A 36 10.743 -4.012 -1.679 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.083 -4.766 -1.581 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.153 -5.323 -0.170 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.532 -6.455 -1.490 1.00 0.00 H new ATOM 583 N ALA A 37 10.058 -5.405 -4.149 1.00 0.00 N ATOM 584 CA ALA A 37 10.058 -5.480 -5.602 1.00 0.00 C ATOM 585 C ALA A 37 9.164 -4.392 -6.178 1.00 0.00 C ATOM 586 O ALA A 37 9.506 -3.743 -7.168 1.00 0.00 O ATOM 587 CB ALA A 37 9.590 -6.853 -6.062 1.00 0.00 C ATOM 0 H ALA A 37 9.155 -5.604 -3.719 1.00 0.00 H new ATOM 0 HA ALA A 37 11.075 -5.326 -5.963 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.596 -6.893 -7.151 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.260 -7.617 -5.667 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.579 -7.034 -5.697 1.00 0.00 H new