USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=14 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 8 CYS SG : rot 162:sc= -1.41! USER MOD Set 1.2: A 11 CYS SG : rot -58:sc= 1.29 USER MOD Set 1.3: A 28 CYS SG : rot -128:sc= 1.13 USER MOD Set 1.4: A 29 SER OG : rot -61:sc= 0.248 USER MOD Set 1.5: A 32 CYS SG : rot 112:sc= 0.275 USER MOD Set 2.1: A 20 CYS SG : rot 180:sc= 0.545 USER MOD Set 2.2: A 23 CYS SG : rot -63:sc= -0.59 USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= -0.0101 (180deg=-0.156) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 162:sc= -0.0381 (180deg=-0.274) USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= -0.0426 (180deg=-0.301) USER MOD Single : A 27 TYR OH : rot 101:sc= 1.02 USER MOD Single : A 31 LYS NZ :NH3+ 168:sc= -0.0212 (180deg=-0.163) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -10.159 1.552 -0.390 1.00 0.00 N ATOM 108 CA VAL A 6 -8.994 1.709 -1.224 1.00 0.00 C ATOM 109 C VAL A 6 -8.409 0.339 -1.555 1.00 0.00 C ATOM 110 O VAL A 6 -8.584 -0.609 -0.791 1.00 0.00 O ATOM 111 CB VAL A 6 -7.956 2.589 -0.499 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.269 1.831 0.629 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.953 3.152 -1.478 1.00 0.00 C ATOM 0 HA VAL A 6 -9.273 2.198 -2.157 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.487 3.425 -0.045 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.544 2.483 1.117 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.014 1.508 1.356 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.757 0.959 0.222 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.231 3.769 -0.944 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.433 2.334 -1.977 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.471 3.759 -2.221 1.00 0.00 H new ATOM 123 N LYS A 7 -7.734 0.225 -2.689 1.00 0.00 N ATOM 124 CA LYS A 7 -7.190 -1.056 -3.122 1.00 0.00 C ATOM 125 C LYS A 7 -5.685 -1.105 -2.890 1.00 0.00 C ATOM 126 O LYS A 7 -5.030 -0.070 -2.776 1.00 0.00 O ATOM 127 CB LYS A 7 -7.503 -1.294 -4.604 1.00 0.00 C ATOM 128 CG LYS A 7 -8.980 -1.158 -4.951 1.00 0.00 C ATOM 129 CD LYS A 7 -9.837 -2.146 -4.177 1.00 0.00 C ATOM 130 CE LYS A 7 -9.665 -3.571 -4.679 1.00 0.00 C ATOM 131 NZ LYS A 7 -10.236 -3.758 -6.040 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.550 1.001 -3.325 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.658 -1.844 -2.532 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.932 -0.586 -5.204 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.165 -2.292 -4.881 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.312 -0.142 -4.735 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.118 -1.318 -6.020 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.576 -2.101 -3.120 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -10.885 -1.858 -4.259 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.605 -3.824 -4.693 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.148 -4.260 -3.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.314 -4.774 -6.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.179 -3.323 -6.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.614 -3.308 -6.742 1.00 0.00 H new ATOM 145 N CYS A 8 -5.148 -2.319 -2.800 1.00 0.00 N ATOM 146 CA CYS A 8 -3.718 -2.514 -2.601 1.00 0.00 C ATOM 147 C CYS A 8 -2.942 -1.964 -3.787 1.00 0.00 C ATOM 148 O CYS A 8 -3.077 -2.461 -4.902 1.00 0.00 O ATOM 149 CB CYS A 8 -3.412 -4.001 -2.436 1.00 0.00 C ATOM 150 SG CYS A 8 -1.708 -4.380 -1.942 1.00 0.00 S ATOM 0 H CYS A 8 -5.685 -3.184 -2.862 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.416 -1.981 -1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.092 -4.416 -1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.623 -4.507 -3.378 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.654 -5.586 -1.460 1.00 0.00 H new ATOM 155 N GLY A 9 -2.116 -0.965 -3.541 1.00 0.00 N ATOM 156 CA GLY A 9 -1.358 -0.347 -4.608 1.00 0.00 C ATOM 157 C GLY A 9 -0.121 -1.139 -4.980 1.00 0.00 C ATOM 158 O GLY A 9 0.678 -0.701 -5.804 1.00 0.00 O ATOM 0 H GLY A 9 -1.954 -0.567 -2.616 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.995 -0.241 -5.486 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.064 0.658 -4.305 1.00 0.00 H new ATOM 162 N ILE A 10 0.039 -2.312 -4.379 1.00 0.00 N ATOM 163 CA ILE A 10 1.214 -3.125 -4.627 1.00 0.00 C ATOM 164 C ILE A 10 0.877 -4.313 -5.524 1.00 0.00 C ATOM 165 O ILE A 10 1.635 -4.651 -6.428 1.00 0.00 O ATOM 166 CB ILE A 10 1.840 -3.616 -3.305 1.00 0.00 C ATOM 167 CG1 ILE A 10 2.066 -2.421 -2.373 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.146 -4.356 -3.570 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.908 -2.727 -1.159 1.00 0.00 C ATOM 0 H ILE A 10 -0.628 -2.716 -3.721 1.00 0.00 H new ATOM 0 HA ILE A 10 1.944 -2.499 -5.141 1.00 0.00 H new ATOM 0 HB ILE A 10 1.157 -4.315 -2.823 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.543 -1.620 -2.938 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.098 -2.045 -2.043 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.571 -4.694 -2.625 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.953 -5.217 -4.209 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.849 -3.687 -4.065 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.017 -1.826 -0.555 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.424 -3.504 -0.567 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.892 -3.072 -1.476 1.00 0.00 H new ATOM 181 N CYS A 11 -0.274 -4.935 -5.293 1.00 0.00 N ATOM 182 CA CYS A 11 -0.673 -6.080 -6.106 1.00 0.00 C ATOM 183 C CYS A 11 -1.965 -5.795 -6.863 1.00 0.00 C ATOM 184 O CYS A 11 -2.329 -6.520 -7.788 1.00 0.00 O ATOM 185 CB CYS A 11 -0.828 -7.335 -5.243 1.00 0.00 C ATOM 186 SG CYS A 11 -2.220 -7.292 -4.091 1.00 0.00 S ATOM 0 H CYS A 11 -0.937 -4.673 -4.564 1.00 0.00 H new ATOM 0 HA CYS A 11 0.117 -6.257 -6.836 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.943 -8.198 -5.898 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.091 -7.485 -4.676 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.093 -6.272 -3.295 1.00 0.00 H new ATOM 191 N ARG A 12 -2.648 -4.723 -6.448 1.00 0.00 N ATOM 192 CA ARG A 12 -3.904 -4.293 -7.061 1.00 0.00 C ATOM 193 C ARG A 12 -4.955 -5.393 -7.013 1.00 0.00 C ATOM 194 O ARG A 12 -5.837 -5.456 -7.866 1.00 0.00 O ATOM 195 CB ARG A 12 -3.680 -3.821 -8.503 1.00 0.00 C ATOM 196 CG ARG A 12 -2.874 -2.534 -8.605 1.00 0.00 C ATOM 197 CD ARG A 12 -3.582 -1.377 -7.915 1.00 0.00 C ATOM 198 NE ARG A 12 -2.813 -0.137 -7.985 1.00 0.00 N ATOM 199 CZ ARG A 12 -3.112 0.965 -7.296 1.00 0.00 C ATOM 200 NH1 ARG A 12 -4.154 0.979 -6.475 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 -2.363 2.051 -7.426 1.00 0.00 N ATOM 0 H ARG A 12 -2.343 -4.130 -5.676 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.278 -3.450 -6.479 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.166 -4.606 -9.058 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.648 -3.673 -8.982 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.892 -2.682 -8.155 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.710 -2.288 -9.654 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.558 -1.224 -8.376 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.760 -1.633 -6.871 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.998 -0.113 -8.598 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.731 0.144 -6.369 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.378 1.824 -5.950 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.558 2.044 -8.053 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.591 2.894 -6.899 1.00 0.00 H new ATOM 215 N GLY A 13 -4.864 -6.247 -6.000 1.00 0.00 N ATOM 216 CA GLY A 13 -5.812 -7.329 -5.860 1.00 0.00 C ATOM 217 C GLY A 13 -7.042 -6.919 -5.082 1.00 0.00 C ATOM 218 O GLY A 13 -8.087 -6.635 -5.665 1.00 0.00 O ATOM 0 H GLY A 13 -4.149 -6.207 -5.274 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.110 -7.678 -6.849 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.330 -8.168 -5.358 1.00 0.00 H new ATOM 222 N VAL A 14 -6.908 -6.856 -3.765 1.00 0.00 N ATOM 223 CA VAL A 14 -8.036 -6.553 -2.897 1.00 0.00 C ATOM 224 C VAL A 14 -7.839 -5.206 -2.213 1.00 0.00 C ATOM 225 O VAL A 14 -6.929 -4.450 -2.573 1.00 0.00 O ATOM 226 CB VAL A 14 -8.245 -7.653 -1.830 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.425 -9.008 -2.486 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.085 -7.692 -0.849 1.00 0.00 C ATOM 0 H VAL A 14 -6.028 -7.011 -3.274 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.926 -6.512 -3.525 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.152 -7.411 -1.275 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.571 -9.768 -1.718 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.296 -8.982 -3.141 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.538 -9.249 -3.072 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.259 -8.475 -0.110 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.160 -7.900 -1.387 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.002 -6.729 -0.345 1.00 0.00 H new ATOM 238 N ASP A 15 -8.686 -4.909 -1.237 1.00 0.00 N ATOM 239 CA ASP A 15 -8.613 -3.647 -0.514 1.00 0.00 C ATOM 240 C ASP A 15 -7.311 -3.529 0.270 1.00 0.00 C ATOM 241 O ASP A 15 -6.784 -4.513 0.795 1.00 0.00 O ATOM 242 CB ASP A 15 -9.810 -3.488 0.432 1.00 0.00 C ATOM 243 CG ASP A 15 -9.869 -4.558 1.503 1.00 0.00 C ATOM 244 OD1 ASP A 15 -10.348 -5.674 1.209 1.00 0.00 O1- ATOM 245 OD2 ASP A 15 -9.463 -4.282 2.652 1.00 0.00 O ATOM 0 H ASP A 15 -9.435 -5.528 -0.927 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.641 -2.847 -1.254 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.761 -2.509 0.908 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.731 -3.514 -0.150 1.00 0.00 H new ATOM 250 N GLY A 16 -6.784 -2.318 0.315 1.00 0.00 N ATOM 251 CA GLY A 16 -5.600 -2.046 1.094 1.00 0.00 C ATOM 252 C GLY A 16 -5.958 -1.666 2.511 1.00 0.00 C ATOM 253 O GLY A 16 -5.942 -0.486 2.870 1.00 0.00 O ATOM 0 H GLY A 16 -7.161 -1.510 -0.181 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.956 -2.925 1.102 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.033 -1.239 0.630 1.00 0.00 H new ATOM 257 N LYS A 17 -6.307 -2.664 3.311 1.00 0.00 N ATOM 258 CA LYS A 17 -6.728 -2.432 4.688 1.00 0.00 C ATOM 259 C LYS A 17 -5.606 -1.843 5.543 1.00 0.00 C ATOM 260 O LYS A 17 -5.870 -1.118 6.501 1.00 0.00 O ATOM 261 CB LYS A 17 -7.256 -3.719 5.319 1.00 0.00 C ATOM 262 CG LYS A 17 -6.408 -4.940 5.026 1.00 0.00 C ATOM 263 CD LYS A 17 -6.673 -6.045 6.033 1.00 0.00 C ATOM 264 CE LYS A 17 -8.120 -6.507 6.000 1.00 0.00 C ATOM 265 NZ LYS A 17 -8.377 -7.601 6.972 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.307 -3.645 3.030 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.534 -1.699 4.654 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.319 -3.583 6.399 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.270 -3.898 4.961 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.621 -5.302 4.020 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.353 -4.668 5.050 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.017 -6.890 5.825 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.428 -5.690 7.034 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.775 -5.664 6.221 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.369 -6.849 4.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.376 -7.887 6.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.771 -8.415 6.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.165 -7.268 7.934 1.00 0.00 H new ATOM 279 N TYR A 18 -4.363 -2.138 5.194 1.00 0.00 N ATOM 280 CA TYR A 18 -3.224 -1.612 5.937 1.00 0.00 C ATOM 281 C TYR A 18 -2.547 -0.492 5.156 1.00 0.00 C ATOM 282 O TYR A 18 -2.706 -0.392 3.938 1.00 0.00 O ATOM 283 CB TYR A 18 -2.229 -2.729 6.259 1.00 0.00 C ATOM 284 CG TYR A 18 -2.617 -3.546 7.468 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.705 -4.396 7.427 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.894 -3.461 8.650 1.00 0.00 C ATOM 287 CE1 TYR A 18 -4.070 -5.143 8.525 1.00 0.00 C ATOM 288 CE2 TYR A 18 -2.250 -4.206 9.758 1.00 0.00 C ATOM 289 CZ TYR A 18 -3.340 -5.046 9.688 1.00 0.00 C ATOM 290 OH TYR A 18 -3.703 -5.790 10.786 1.00 0.00 O ATOM 0 H TYR A 18 -4.116 -2.736 4.405 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.587 -1.199 6.878 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.143 -3.389 5.396 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.244 -2.292 6.426 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.280 -4.476 6.517 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.040 -2.802 8.704 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.925 -5.801 8.474 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.679 -4.131 10.671 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.085 -5.607 11.524 1.00 0.00 H new ATOM 300 N LYS A 19 -1.792 0.348 5.851 1.00 0.00 N ATOM 301 CA LYS A 19 -1.193 1.524 5.230 1.00 0.00 C ATOM 302 C LYS A 19 0.263 1.681 5.660 1.00 0.00 C ATOM 303 O LYS A 19 0.623 1.357 6.791 1.00 0.00 O ATOM 304 CB LYS A 19 -2.009 2.768 5.611 1.00 0.00 C ATOM 305 CG LYS A 19 -1.780 3.987 4.732 1.00 0.00 C ATOM 306 CD LYS A 19 -0.568 4.792 5.155 1.00 0.00 C ATOM 307 CE LYS A 19 -0.568 6.155 4.492 1.00 0.00 C ATOM 308 NZ LYS A 19 -1.644 7.038 5.017 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.579 0.238 6.843 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.207 1.403 4.147 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.068 2.512 5.580 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.775 3.034 6.642 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.655 3.666 3.698 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.664 4.624 4.764 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.564 4.910 6.239 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.342 4.254 4.890 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.399 6.633 4.648 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.693 6.033 3.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.430 8.027 4.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.554 6.768 4.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.702 6.938 6.051 1.00 0.00 H new ATOM 322 N CYS A 20 1.090 2.179 4.746 1.00 0.00 N ATOM 323 CA CYS A 20 2.509 2.391 5.012 1.00 0.00 C ATOM 324 C CYS A 20 2.764 3.861 5.317 1.00 0.00 C ATOM 325 O CYS A 20 2.799 4.684 4.408 1.00 0.00 O ATOM 326 CB CYS A 20 3.336 1.959 3.796 1.00 0.00 C ATOM 327 SG CYS A 20 5.117 1.906 4.054 1.00 0.00 S ATOM 0 H CYS A 20 0.798 2.446 3.806 1.00 0.00 H new ATOM 0 HA CYS A 20 2.804 1.793 5.874 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.002 0.970 3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.125 2.642 2.973 1.00 0.00 H new ATOM 0 HG CYS A 20 5.703 1.526 2.958 1.00 0.00 H new ATOM 332 N PRO A 21 2.946 4.208 6.600 1.00 0.00 N ATOM 333 CA PRO A 21 3.120 5.605 7.031 1.00 0.00 C ATOM 334 C PRO A 21 4.415 6.237 6.522 1.00 0.00 C ATOM 335 O PRO A 21 4.636 7.437 6.679 1.00 0.00 O ATOM 336 CB PRO A 21 3.137 5.508 8.559 1.00 0.00 C ATOM 337 CG PRO A 21 3.556 4.108 8.847 1.00 0.00 C ATOM 338 CD PRO A 21 2.991 3.272 7.736 1.00 0.00 C ATOM 0 HA PRO A 21 2.331 6.243 6.634 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.832 6.226 8.993 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.154 5.721 8.980 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.642 4.025 8.884 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.178 3.778 9.815 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.621 2.409 7.522 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.000 2.891 7.983 1.00 0.00 H new ATOM 346 N LYS A 22 5.271 5.426 5.917 1.00 0.00 N ATOM 347 CA LYS A 22 6.523 5.918 5.364 1.00 0.00 C ATOM 348 C LYS A 22 6.297 6.588 4.015 1.00 0.00 C ATOM 349 O LYS A 22 6.554 7.777 3.847 1.00 0.00 O ATOM 350 CB LYS A 22 7.517 4.775 5.189 1.00 0.00 C ATOM 351 CG LYS A 22 7.885 4.069 6.478 1.00 0.00 C ATOM 352 CD LYS A 22 8.630 4.995 7.425 1.00 0.00 C ATOM 353 CE LYS A 22 9.193 4.238 8.617 1.00 0.00 C ATOM 354 NZ LYS A 22 10.235 3.253 8.214 1.00 0.00 N1+ ATOM 0 H LYS A 22 5.121 4.424 5.797 1.00 0.00 H new ATOM 0 HA LYS A 22 6.926 6.649 6.064 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.097 4.046 4.496 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.425 5.165 4.730 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.981 3.700 6.963 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.504 3.200 6.255 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.441 5.488 6.890 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.957 5.778 7.775 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.620 4.946 9.327 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.384 3.719 9.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.810 2.998 9.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.778 2.400 7.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.846 3.673 7.484 1.00 0.00 H new ATOM 368 N CYS A 23 5.811 5.810 3.060 1.00 0.00 N ATOM 369 CA CYS A 23 5.646 6.290 1.694 1.00 0.00 C ATOM 370 C CYS A 23 4.208 6.735 1.450 1.00 0.00 C ATOM 371 O CYS A 23 3.946 7.649 0.665 1.00 0.00 O ATOM 372 CB CYS A 23 6.025 5.180 0.720 1.00 0.00 C ATOM 373 SG CYS A 23 4.975 3.721 0.866 1.00 0.00 S ATOM 0 H CYS A 23 5.523 4.842 3.205 1.00 0.00 H new ATOM 0 HA CYS A 23 6.298 7.149 1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.965 5.563 -0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.062 4.892 0.892 1.00 0.00 H new ATOM 0 HG CYS A 23 5.118 3.200 2.048 1.00 0.00 H new ATOM 378 N GLY A 24 3.275 6.073 2.125 1.00 0.00 N ATOM 379 CA GLY A 24 1.882 6.425 2.001 1.00 0.00 C ATOM 380 C GLY A 24 1.109 5.401 1.205 1.00 0.00 C ATOM 381 O GLY A 24 -0.022 5.649 0.796 1.00 0.00 O ATOM 0 H GLY A 24 3.465 5.296 2.758 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.442 6.520 2.994 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.796 7.399 1.520 1.00 0.00 H new ATOM 385 N VAL A 25 1.708 4.236 1.002 1.00 0.00 N ATOM 386 CA VAL A 25 1.104 3.217 0.163 1.00 0.00 C ATOM 387 C VAL A 25 0.065 2.417 0.941 1.00 0.00 C ATOM 388 O VAL A 25 0.100 2.353 2.173 1.00 0.00 O ATOM 389 CB VAL A 25 2.167 2.258 -0.427 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.643 1.245 0.603 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.642 1.561 -1.673 1.00 0.00 C ATOM 0 H VAL A 25 2.608 3.976 1.406 1.00 0.00 H new ATOM 0 HA VAL A 25 0.613 3.733 -0.662 1.00 0.00 H new ATOM 0 HB VAL A 25 3.028 2.863 -0.713 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.388 0.590 0.152 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.086 1.768 1.450 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.797 0.650 0.946 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.409 0.894 -2.067 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.753 0.983 -1.419 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.388 2.306 -2.427 1.00 0.00 H new ATOM 401 N ARG A 26 -0.862 1.830 0.211 1.00 0.00 N ATOM 402 CA ARG A 26 -1.884 0.980 0.788 1.00 0.00 C ATOM 403 C ARG A 26 -1.688 -0.456 0.327 1.00 0.00 C ATOM 404 O ARG A 26 -1.687 -0.733 -0.871 1.00 0.00 O ATOM 405 CB ARG A 26 -3.273 1.477 0.378 1.00 0.00 C ATOM 406 CG ARG A 26 -3.798 2.611 1.241 1.00 0.00 C ATOM 407 CD ARG A 26 -4.148 2.111 2.630 1.00 0.00 C ATOM 408 NE ARG A 26 -4.777 3.137 3.456 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.408 2.876 4.601 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.491 1.626 5.040 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -5.952 3.860 5.304 1.00 0.00 N ATOM 0 H ARG A 26 -0.928 1.929 -0.802 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.802 1.017 1.874 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.238 1.809 -0.660 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.975 0.644 0.423 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.048 3.399 1.311 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.679 3.051 0.775 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.819 1.256 2.546 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.243 1.758 3.123 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.731 4.106 3.140 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.072 0.868 4.502 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.973 1.424 5.916 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.889 4.821 4.969 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.434 3.655 6.179 1.00 0.00 H new ATOM 425 N TYR A 27 -1.510 -1.365 1.270 1.00 0.00 N ATOM 426 CA TYR A 27 -1.339 -2.769 0.937 1.00 0.00 C ATOM 427 C TYR A 27 -2.433 -3.614 1.559 1.00 0.00 C ATOM 428 O TYR A 27 -2.961 -3.309 2.630 1.00 0.00 O ATOM 429 CB TYR A 27 0.036 -3.312 1.352 1.00 0.00 C ATOM 430 CG TYR A 27 0.722 -2.551 2.459 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.086 -2.302 3.662 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.020 -2.092 2.295 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.726 -1.616 4.671 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.664 -1.406 3.301 1.00 0.00 C ATOM 435 CZ TYR A 27 2.009 -1.173 4.487 1.00 0.00 C ATOM 436 OH TYR A 27 2.643 -0.498 5.499 1.00 0.00 O ATOM 0 H TYR A 27 -1.480 -1.158 2.268 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.406 -2.835 -0.149 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.081 -4.350 1.665 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.687 -3.314 0.477 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.925 -2.650 3.812 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.535 -2.275 1.363 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.217 -1.428 5.605 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.675 -1.054 3.159 1.00 0.00 H new ATOM 0 HH TYR A 27 3.253 -1.107 5.966 1.00 0.00 H new ATOM 446 N CYS A 28 -2.764 -4.678 0.849 1.00 0.00 N ATOM 447 CA CYS A 28 -3.825 -5.586 1.234 1.00 0.00 C ATOM 448 C CYS A 28 -3.486 -6.328 2.520 1.00 0.00 C ATOM 449 O CYS A 28 -4.382 -6.748 3.250 1.00 0.00 O ATOM 450 CB CYS A 28 -4.071 -6.590 0.107 1.00 0.00 C ATOM 451 SG CYS A 28 -2.629 -7.607 -0.309 1.00 0.00 S ATOM 0 H CYS A 28 -2.297 -4.937 -0.020 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.726 -5.000 1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.894 -7.245 0.392 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.389 -6.049 -0.784 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.405 -7.540 -1.588 1.00 0.00 H new ATOM 456 N SER A 29 -2.192 -6.485 2.793 1.00 0.00 N ATOM 457 CA SER A 29 -1.749 -7.231 3.959 1.00 0.00 C ATOM 458 C SER A 29 -0.233 -7.187 4.103 1.00 0.00 C ATOM 459 O SER A 29 0.449 -6.464 3.369 1.00 0.00 O ATOM 460 CB SER A 29 -2.210 -8.688 3.857 1.00 0.00 C ATOM 461 OG SER A 29 -1.805 -9.264 2.624 1.00 0.00 O ATOM 0 H SER A 29 -1.437 -6.105 2.222 1.00 0.00 H new ATOM 0 HA SER A 29 -2.192 -6.766 4.840 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.796 -9.263 4.685 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.295 -8.737 3.947 1.00 0.00 H new ATOM 0 HG SER A 29 -2.210 -8.768 1.882 1.00 0.00 H new ATOM 467 N LEU A 30 0.285 -7.985 5.029 1.00 0.00 N ATOM 468 CA LEU A 30 1.719 -8.095 5.256 1.00 0.00 C ATOM 469 C LEU A 30 2.416 -8.682 4.029 1.00 0.00 C ATOM 470 O LEU A 30 3.622 -8.501 3.838 1.00 0.00 O ATOM 471 CB LEU A 30 1.982 -8.977 6.480 1.00 0.00 C ATOM 472 CG LEU A 30 3.432 -9.016 6.968 1.00 0.00 C ATOM 473 CD1 LEU A 30 3.857 -7.659 7.511 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.603 -10.096 8.026 1.00 0.00 C ATOM 0 H LEU A 30 -0.278 -8.574 5.643 1.00 0.00 H new ATOM 0 HA LEU A 30 2.121 -7.098 5.436 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.351 -8.629 7.298 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.669 -9.995 6.246 1.00 0.00 H new ATOM 0 HG LEU A 30 4.074 -9.255 6.121 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.891 -7.711 7.852 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.772 -6.909 6.724 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.213 -7.383 8.346 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.639 -10.113 8.364 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.948 -9.884 8.871 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.344 -11.066 7.601 1.00 0.00 H new ATOM 486 N LYS A 31 1.639 -9.371 3.193 1.00 0.00 N ATOM 487 CA LYS A 31 2.168 -10.010 1.988 1.00 0.00 C ATOM 488 C LYS A 31 2.828 -8.988 1.070 1.00 0.00 C ATOM 489 O LYS A 31 3.875 -9.251 0.477 1.00 0.00 O ATOM 490 CB LYS A 31 1.051 -10.733 1.233 1.00 0.00 C ATOM 491 CG LYS A 31 0.350 -11.805 2.052 1.00 0.00 C ATOM 492 CD LYS A 31 1.312 -12.896 2.491 1.00 0.00 C ATOM 493 CE LYS A 31 0.605 -13.967 3.306 1.00 0.00 C ATOM 494 NZ LYS A 31 -0.418 -14.694 2.508 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.637 -9.501 3.329 1.00 0.00 H new ATOM 0 HA LYS A 31 2.920 -10.735 2.299 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.314 -10.000 0.904 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.468 -11.190 0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.109 -11.350 2.930 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.455 -12.245 1.463 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.774 -13.350 1.614 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.115 -12.458 3.083 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.340 -14.677 3.685 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.129 -13.507 4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.729 -15.538 3.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.234 -14.071 2.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.008 -14.981 1.597 1.00 0.00 H new ATOM 508 N CYS A 32 2.215 -7.821 0.958 1.00 0.00 N ATOM 509 CA CYS A 32 2.753 -6.758 0.124 1.00 0.00 C ATOM 510 C CYS A 32 3.528 -5.747 0.962 1.00 0.00 C ATOM 511 O CYS A 32 4.325 -4.974 0.436 1.00 0.00 O ATOM 512 CB CYS A 32 1.624 -6.075 -0.648 1.00 0.00 C ATOM 513 SG CYS A 32 0.819 -7.153 -1.854 1.00 0.00 S ATOM 0 H CYS A 32 1.344 -7.585 1.434 1.00 0.00 H new ATOM 0 HA CYS A 32 3.448 -7.197 -0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.878 -5.714 0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.024 -5.202 -1.163 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.394 -7.411 -1.464 1.00 0.00 H new ATOM 518 N TYR A 33 3.289 -5.769 2.266 1.00 0.00 N ATOM 519 CA TYR A 33 3.966 -4.869 3.193 1.00 0.00 C ATOM 520 C TYR A 33 5.483 -5.060 3.130 1.00 0.00 C ATOM 521 O TYR A 33 6.212 -4.164 2.716 1.00 0.00 O ATOM 522 CB TYR A 33 3.468 -5.111 4.626 1.00 0.00 C ATOM 523 CG TYR A 33 3.890 -4.057 5.636 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.771 -3.042 5.293 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.385 -4.072 6.928 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.141 -2.072 6.204 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.752 -3.109 7.849 1.00 0.00 C ATOM 528 CZ TYR A 33 4.629 -2.111 7.484 1.00 0.00 C ATOM 529 OH TYR A 33 4.990 -1.147 8.400 1.00 0.00 O ATOM 0 H TYR A 33 2.626 -6.405 2.710 1.00 0.00 H new ATOM 0 HA TYR A 33 3.735 -3.845 2.901 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.379 -5.165 4.613 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.831 -6.082 4.962 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.176 -3.009 4.292 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.694 -4.849 7.219 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.826 -1.289 5.916 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.352 -3.139 8.852 1.00 0.00 H new ATOM 0 HH TYR A 33 4.539 -1.321 9.253 1.00 0.00 H new ATOM 539 N LYS A 34 5.955 -6.233 3.526 1.00 0.00 N ATOM 540 CA LYS A 34 7.392 -6.475 3.607 1.00 0.00 C ATOM 541 C LYS A 34 7.966 -6.906 2.263 1.00 0.00 C ATOM 542 O LYS A 34 8.713 -7.881 2.171 1.00 0.00 O ATOM 543 CB LYS A 34 7.703 -7.523 4.673 1.00 0.00 C ATOM 544 CG LYS A 34 7.336 -7.083 6.080 1.00 0.00 C ATOM 545 CD LYS A 34 7.867 -8.055 7.124 1.00 0.00 C ATOM 546 CE LYS A 34 7.331 -9.465 6.924 1.00 0.00 C ATOM 547 NZ LYS A 34 7.964 -10.433 7.858 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.373 -7.026 3.794 1.00 0.00 H new ATOM 0 HA LYS A 34 7.865 -5.534 3.887 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.166 -8.441 4.436 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.767 -7.759 4.640 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.740 -6.088 6.268 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.252 -7.009 6.168 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.956 -8.073 7.080 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.594 -7.702 8.118 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.251 -9.468 7.074 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.511 -9.780 5.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.573 -11.382 7.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.992 -10.449 7.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.771 -10.146 8.839 1.00 0.00 H new ATOM 561 N ASP A 35 7.618 -6.172 1.224 1.00 0.00 N ATOM 562 CA ASP A 35 8.147 -6.411 -0.100 1.00 0.00 C ATOM 563 C ASP A 35 9.148 -5.320 -0.452 1.00 0.00 C ATOM 564 O ASP A 35 9.049 -4.195 0.038 1.00 0.00 O ATOM 565 CB ASP A 35 7.006 -6.449 -1.117 1.00 0.00 C ATOM 566 CG ASP A 35 7.503 -6.575 -2.534 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.763 -7.712 -2.985 1.00 0.00 O1- ATOM 568 OD2 ASP A 35 7.656 -5.536 -3.197 1.00 0.00 O ATOM 0 H ASP A 35 6.961 -5.394 1.276 1.00 0.00 H new ATOM 0 HA ASP A 35 8.657 -7.374 -0.122 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.348 -7.288 -0.890 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.409 -5.542 -1.024 1.00 0.00 H new ATOM 573 N ALA A 36 10.128 -5.665 -1.266 1.00 0.00 N ATOM 574 CA ALA A 36 11.133 -4.710 -1.704 1.00 0.00 C ATOM 575 C ALA A 36 11.328 -4.787 -3.211 1.00 0.00 C ATOM 576 O ALA A 36 12.414 -4.524 -3.727 1.00 0.00 O ATOM 577 CB ALA A 36 12.449 -4.953 -0.980 1.00 0.00 C ATOM 0 H ALA A 36 10.251 -6.606 -1.640 1.00 0.00 H new ATOM 0 HA ALA A 36 10.784 -3.707 -1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.190 -4.230 -1.320 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.299 -4.842 0.094 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.802 -5.962 -1.195 1.00 0.00 H new ATOM 583 N ALA A 37 10.272 -5.168 -3.909 1.00 0.00 N ATOM 584 CA ALA A 37 10.299 -5.235 -5.364 1.00 0.00 C ATOM 585 C ALA A 37 9.277 -4.273 -5.949 1.00 0.00 C ATOM 586 O ALA A 37 9.558 -3.537 -6.896 1.00 0.00 O ATOM 587 CB ALA A 37 10.020 -6.652 -5.831 1.00 0.00 C ATOM 0 H ALA A 37 9.381 -5.437 -3.492 1.00 0.00 H new ATOM 0 HA ALA A 37 11.291 -4.946 -5.711 1.00 0.00 H new ATOM 0 HB1 ALA A 37 10.043 -6.687 -6.920 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.779 -7.323 -5.430 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.037 -6.964 -5.479 1.00 0.00 H new