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 -9:sc= -2.84! USER MOD Set 1.2: A 11 CYS SG : rot -60:sc= 1.11 USER MOD Set 1.3: A 28 CYS SG : rot -127:sc= 0.587 USER MOD Set 1.4: A 29 SER OG : rot -63:sc= 0.0225 USER MOD Set 1.5: A 32 CYS SG : rot 115:sc= 0.27 USER MOD Set 2.1: A 20 CYS SG : rot 171:sc= 0.883 USER MOD Set 2.2: A 23 CYS SG : rot -40:sc= 0.013 USER MOD Single : A 7 LYS NZ :NH3+ 162:sc= -0.048 (180deg=-0.352) 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+ 172:sc= -0.205 (180deg=-0.273) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 89:sc= 0.459 USER MOD Single : A 31 LYS NZ :NH3+ 166:sc= -0.0308 (180deg=-0.247) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 169:sc= -0.0447 (180deg=-0.263) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -10.020 1.628 -0.491 1.00 0.00 N ATOM 108 CA VAL A 6 -8.880 1.678 -1.359 1.00 0.00 C ATOM 109 C VAL A 6 -8.395 0.273 -1.680 1.00 0.00 C ATOM 110 O VAL A 6 -8.613 -0.653 -0.904 1.00 0.00 O ATOM 111 CB VAL A 6 -7.766 2.497 -0.686 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.064 1.699 0.401 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.796 3.013 -1.717 1.00 0.00 C ATOM 0 HA VAL A 6 -9.160 2.158 -2.297 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.224 3.357 -0.197 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.283 2.310 0.854 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.787 1.409 1.164 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.618 0.805 -0.035 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.014 3.590 -1.224 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.347 2.173 -2.247 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.324 3.650 -2.427 1.00 0.00 H new ATOM 123 N LYS A 7 -7.768 0.116 -2.832 1.00 0.00 N ATOM 124 CA LYS A 7 -7.228 -1.170 -3.230 1.00 0.00 C ATOM 125 C LYS A 7 -5.734 -1.211 -2.959 1.00 0.00 C ATOM 126 O LYS A 7 -5.083 -0.168 -2.854 1.00 0.00 O ATOM 127 CB LYS A 7 -7.505 -1.438 -4.711 1.00 0.00 C ATOM 128 CG LYS A 7 -8.969 -1.388 -5.072 1.00 0.00 C ATOM 129 CD LYS A 7 -9.722 -2.494 -4.363 1.00 0.00 C ATOM 130 CE LYS A 7 -11.142 -2.596 -4.859 1.00 0.00 C ATOM 131 NZ LYS A 7 -11.205 -3.006 -6.285 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.620 0.865 -3.509 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.717 -1.948 -2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.967 -0.704 -5.311 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.108 -2.418 -4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.386 -0.420 -4.796 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.089 -1.491 -6.151 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.211 -3.444 -4.520 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.722 -2.306 -3.289 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.688 -3.317 -4.250 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.639 -1.634 -4.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.159 -3.357 -6.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.989 -2.189 -6.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.510 -3.760 -6.460 1.00 0.00 H new ATOM 145 N CYS A 8 -5.201 -2.417 -2.822 1.00 0.00 N ATOM 146 CA CYS A 8 -3.786 -2.603 -2.567 1.00 0.00 C ATOM 147 C CYS A 8 -2.970 -2.054 -3.727 1.00 0.00 C ATOM 148 O CYS A 8 -3.006 -2.595 -4.826 1.00 0.00 O ATOM 149 CB CYS A 8 -3.483 -4.086 -2.381 1.00 0.00 C ATOM 150 SG CYS A 8 -1.802 -4.442 -1.821 1.00 0.00 S ATOM 0 H CYS A 8 -5.734 -3.284 -2.884 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.518 -2.065 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.188 -4.500 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.654 -4.600 -3.327 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.091 -3.354 -1.862 1.00 0.00 H new ATOM 155 N GLY A 9 -2.213 -1.001 -3.470 1.00 0.00 N ATOM 156 CA GLY A 9 -1.458 -0.356 -4.526 1.00 0.00 C ATOM 157 C GLY A 9 -0.215 -1.130 -4.915 1.00 0.00 C ATOM 158 O GLY A 9 0.573 -0.674 -5.738 1.00 0.00 O ATOM 0 H GLY A 9 -2.106 -0.579 -2.548 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.096 -0.237 -5.402 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.171 0.645 -4.202 1.00 0.00 H new ATOM 162 N ILE A 10 -0.041 -2.310 -4.333 1.00 0.00 N ATOM 163 CA ILE A 10 1.147 -3.108 -4.584 1.00 0.00 C ATOM 164 C ILE A 10 0.826 -4.334 -5.437 1.00 0.00 C ATOM 165 O ILE A 10 1.639 -4.760 -6.252 1.00 0.00 O ATOM 166 CB ILE A 10 1.803 -3.543 -3.263 1.00 0.00 C ATOM 167 CG1 ILE A 10 1.976 -2.324 -2.353 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.146 -4.215 -3.523 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.786 -2.594 -1.111 1.00 0.00 C ATOM 0 H ILE A 10 -0.707 -2.733 -3.686 1.00 0.00 H new ATOM 0 HA ILE A 10 1.848 -2.482 -5.136 1.00 0.00 H new ATOM 0 HB ILE A 10 1.158 -4.269 -2.768 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.455 -1.526 -2.920 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.991 -1.960 -2.060 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.593 -4.515 -2.575 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.997 -5.095 -4.148 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.810 -3.516 -4.032 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.862 -1.681 -0.521 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.298 -3.369 -0.520 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.785 -2.928 -1.393 1.00 0.00 H new ATOM 181 N CYS A 11 -0.368 -4.895 -5.266 1.00 0.00 N ATOM 182 CA CYS A 11 -0.752 -6.065 -6.056 1.00 0.00 C ATOM 183 C CYS A 11 -2.060 -5.825 -6.802 1.00 0.00 C ATOM 184 O CYS A 11 -2.403 -6.560 -7.728 1.00 0.00 O ATOM 185 CB CYS A 11 -0.860 -7.319 -5.182 1.00 0.00 C ATOM 186 SG CYS A 11 -2.251 -7.321 -4.030 1.00 0.00 S ATOM 0 H CYS A 11 -1.073 -4.570 -4.604 1.00 0.00 H new ATOM 0 HA CYS A 11 0.036 -6.229 -6.791 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.942 -8.191 -5.831 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.064 -7.430 -4.614 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.141 -6.314 -3.215 1.00 0.00 H new ATOM 191 N ARG A 12 -2.772 -4.773 -6.391 1.00 0.00 N ATOM 192 CA ARG A 12 -4.026 -4.364 -7.017 1.00 0.00 C ATOM 193 C ARG A 12 -5.065 -5.481 -7.012 1.00 0.00 C ATOM 194 O ARG A 12 -5.923 -5.551 -7.892 1.00 0.00 O ATOM 195 CB ARG A 12 -3.773 -3.851 -8.437 1.00 0.00 C ATOM 196 CG ARG A 12 -3.186 -2.447 -8.472 1.00 0.00 C ATOM 197 CD ARG A 12 -1.733 -2.395 -8.017 1.00 0.00 C ATOM 198 NE ARG A 12 -0.853 -3.201 -8.861 1.00 0.00 N ATOM 199 CZ ARG A 12 0.474 -3.067 -8.901 1.00 0.00 C ATOM 200 NH1 ARG A 12 1.081 -2.125 -8.189 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 1.192 -3.869 -9.672 1.00 0.00 N ATOM 0 H ARG A 12 -2.491 -4.180 -5.610 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.438 -3.550 -6.421 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.094 -4.534 -8.948 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.711 -3.859 -8.992 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.257 -2.055 -9.487 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.783 -1.794 -7.836 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.390 -1.360 -8.024 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.665 -2.746 -6.987 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.280 -3.910 -9.457 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.532 -1.495 -7.604 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.096 -2.031 -8.227 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.730 -4.586 -10.232 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.207 -3.770 -9.706 1.00 0.00 H new ATOM 215 N GLY A 13 -4.997 -6.334 -6.001 1.00 0.00 N ATOM 216 CA GLY A 13 -5.935 -7.429 -5.894 1.00 0.00 C ATOM 217 C GLY A 13 -7.162 -7.056 -5.090 1.00 0.00 C ATOM 218 O GLY A 13 -8.240 -6.851 -5.650 1.00 0.00 O ATOM 0 H GLY A 13 -4.307 -6.286 -5.252 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.239 -7.743 -6.892 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.443 -8.282 -5.427 1.00 0.00 H new ATOM 222 N VAL A 14 -7.001 -6.957 -3.778 1.00 0.00 N ATOM 223 CA VAL A 14 -8.113 -6.641 -2.894 1.00 0.00 C ATOM 224 C VAL A 14 -7.927 -5.263 -2.270 1.00 0.00 C ATOM 225 O VAL A 14 -7.037 -4.509 -2.679 1.00 0.00 O ATOM 226 CB VAL A 14 -8.270 -7.700 -1.778 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.425 -9.088 -2.374 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.089 -7.669 -0.824 1.00 0.00 C ATOM 0 H VAL A 14 -6.109 -7.091 -3.302 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.020 -6.644 -3.499 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.171 -7.458 -1.215 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.534 -9.818 -1.572 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.309 -9.114 -3.011 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.543 -9.330 -2.967 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.227 -8.424 -0.050 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.171 -7.877 -1.374 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.020 -6.684 -0.362 1.00 0.00 H new ATOM 238 N ASP A 15 -8.760 -4.937 -1.289 1.00 0.00 N ATOM 239 CA ASP A 15 -8.672 -3.662 -0.591 1.00 0.00 C ATOM 240 C ASP A 15 -7.355 -3.545 0.177 1.00 0.00 C ATOM 241 O ASP A 15 -6.820 -4.532 0.688 1.00 0.00 O ATOM 242 CB ASP A 15 -9.861 -3.486 0.362 1.00 0.00 C ATOM 243 CG ASP A 15 -9.910 -4.536 1.454 1.00 0.00 C ATOM 244 OD1 ASP A 15 -10.203 -5.710 1.144 1.00 0.00 O1- ATOM 245 OD2 ASP A 15 -9.660 -4.199 2.629 1.00 0.00 O ATOM 0 H ASP A 15 -9.510 -5.544 -0.958 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.702 -2.869 -1.338 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.809 -2.498 0.819 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.787 -3.524 -0.212 1.00 0.00 H new ATOM 250 N GLY A 16 -6.826 -2.335 0.220 1.00 0.00 N ATOM 251 CA GLY A 16 -5.616 -2.068 0.963 1.00 0.00 C ATOM 252 C GLY A 16 -5.924 -1.643 2.379 1.00 0.00 C ATOM 253 O GLY A 16 -5.806 -0.465 2.724 1.00 0.00 O ATOM 0 H GLY A 16 -7.220 -1.522 -0.254 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.991 -2.961 0.977 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.044 -1.286 0.463 1.00 0.00 H new ATOM 257 N LYS A 17 -6.333 -2.607 3.190 1.00 0.00 N ATOM 258 CA LYS A 17 -6.740 -2.346 4.567 1.00 0.00 C ATOM 259 C LYS A 17 -5.613 -1.731 5.396 1.00 0.00 C ATOM 260 O LYS A 17 -5.860 -0.910 6.282 1.00 0.00 O ATOM 261 CB LYS A 17 -7.236 -3.632 5.222 1.00 0.00 C ATOM 262 CG LYS A 17 -6.435 -4.861 4.831 1.00 0.00 C ATOM 263 CD LYS A 17 -6.745 -6.032 5.745 1.00 0.00 C ATOM 264 CE LYS A 17 -8.205 -6.449 5.655 1.00 0.00 C ATOM 265 NZ LYS A 17 -8.521 -7.578 6.572 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.393 -3.588 2.917 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.552 -1.619 4.534 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.201 -3.515 6.305 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.280 -3.788 4.952 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.660 -5.132 3.799 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.370 -4.633 4.876 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.109 -6.877 5.481 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.507 -5.763 6.774 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.841 -5.597 5.897 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.437 -6.739 4.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.526 -7.830 6.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.933 -8.400 6.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.325 -7.294 7.553 1.00 0.00 H new ATOM 279 N TYR A 18 -4.381 -2.115 5.103 1.00 0.00 N ATOM 280 CA TYR A 18 -3.232 -1.601 5.833 1.00 0.00 C ATOM 281 C TYR A 18 -2.552 -0.494 5.036 1.00 0.00 C ATOM 282 O TYR A 18 -2.693 -0.417 3.813 1.00 0.00 O ATOM 283 CB TYR A 18 -2.247 -2.730 6.144 1.00 0.00 C ATOM 284 CG TYR A 18 -2.653 -3.582 7.324 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.803 -4.351 7.276 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.885 -3.621 8.480 1.00 0.00 C ATOM 287 CE1 TYR A 18 -4.183 -5.134 8.342 1.00 0.00 C ATOM 288 CE2 TYR A 18 -2.259 -4.404 9.555 1.00 0.00 C ATOM 289 CZ TYR A 18 -3.410 -5.158 9.480 1.00 0.00 C ATOM 290 OH TYR A 18 -3.789 -5.944 10.546 1.00 0.00 O ATOM 0 H TYR A 18 -4.150 -2.781 4.365 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.577 -1.181 6.778 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.148 -3.366 5.265 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.265 -2.300 6.339 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.413 -4.336 6.385 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.982 -3.031 8.540 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.084 -5.727 8.286 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.653 -4.425 10.449 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.136 -5.850 11.271 1.00 0.00 H new ATOM 300 N LYS A 19 -1.810 0.360 5.725 1.00 0.00 N ATOM 301 CA LYS A 19 -1.211 1.523 5.088 1.00 0.00 C ATOM 302 C LYS A 19 0.179 1.784 5.653 1.00 0.00 C ATOM 303 O LYS A 19 0.424 1.568 6.839 1.00 0.00 O ATOM 304 CB LYS A 19 -2.115 2.740 5.308 1.00 0.00 C ATOM 305 CG LYS A 19 -1.815 3.941 4.422 1.00 0.00 C ATOM 306 CD LYS A 19 -0.746 4.834 5.020 1.00 0.00 C ATOM 307 CE LYS A 19 -0.708 6.193 4.345 1.00 0.00 C ATOM 308 NZ LYS A 19 0.261 7.109 5.002 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.609 0.270 6.721 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.111 1.336 4.019 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.149 2.438 5.145 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.034 3.049 6.350 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.491 3.596 3.440 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.727 4.518 4.272 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.933 4.962 6.086 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.227 4.352 4.923 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.438 6.070 3.296 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.703 6.638 4.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.359 7.976 4.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.082 7.354 5.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.186 6.639 5.078 1.00 0.00 H new ATOM 322 N CYS A 20 1.080 2.252 4.801 1.00 0.00 N ATOM 323 CA CYS A 20 2.440 2.545 5.221 1.00 0.00 C ATOM 324 C CYS A 20 2.586 4.017 5.567 1.00 0.00 C ATOM 325 O CYS A 20 2.449 4.881 4.701 1.00 0.00 O ATOM 326 CB CYS A 20 3.443 2.178 4.132 1.00 0.00 C ATOM 327 SG CYS A 20 5.169 2.463 4.606 1.00 0.00 S ATOM 0 H CYS A 20 0.893 2.436 3.815 1.00 0.00 H new ATOM 0 HA CYS A 20 2.648 1.944 6.106 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.316 1.127 3.872 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.221 2.757 3.236 1.00 0.00 H new ATOM 0 HG CYS A 20 5.956 1.950 3.708 1.00 0.00 H new ATOM 332 N PRO A 21 2.856 4.320 6.837 1.00 0.00 N ATOM 333 CA PRO A 21 3.074 5.695 7.295 1.00 0.00 C ATOM 334 C PRO A 21 4.360 6.318 6.751 1.00 0.00 C ATOM 335 O PRO A 21 4.617 7.501 6.963 1.00 0.00 O ATOM 336 CB PRO A 21 3.161 5.554 8.817 1.00 0.00 C ATOM 337 CG PRO A 21 3.563 4.139 9.050 1.00 0.00 C ATOM 338 CD PRO A 21 2.935 3.346 7.941 1.00 0.00 C ATOM 0 HA PRO A 21 2.279 6.356 6.949 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.891 6.246 9.236 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.204 5.775 9.289 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.648 4.034 9.039 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.218 3.790 10.023 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.540 2.480 7.672 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.950 2.972 8.220 1.00 0.00 H new ATOM 346 N LYS A 22 5.169 5.528 6.056 1.00 0.00 N ATOM 347 CA LYS A 22 6.438 6.024 5.543 1.00 0.00 C ATOM 348 C LYS A 22 6.316 6.498 4.097 1.00 0.00 C ATOM 349 O LYS A 22 6.616 7.651 3.792 1.00 0.00 O ATOM 350 CB LYS A 22 7.517 4.947 5.653 1.00 0.00 C ATOM 351 CG LYS A 22 7.633 4.338 7.042 1.00 0.00 C ATOM 352 CD LYS A 22 7.924 5.386 8.110 1.00 0.00 C ATOM 353 CE LYS A 22 9.260 6.079 7.886 1.00 0.00 C ATOM 354 NZ LYS A 22 9.544 7.083 8.947 1.00 0.00 N1+ ATOM 0 H LYS A 22 4.971 4.552 5.837 1.00 0.00 H new ATOM 0 HA LYS A 22 6.724 6.881 6.153 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.302 4.155 4.935 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.478 5.378 5.373 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.706 3.820 7.288 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.426 3.591 7.044 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.127 6.130 8.114 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.922 4.912 9.092 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.057 5.335 7.866 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.257 6.569 6.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.462 7.534 8.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.797 7.806 8.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.572 6.611 9.873 1.00 0.00 H new ATOM 368 N CYS A 23 5.866 5.621 3.205 1.00 0.00 N ATOM 369 CA CYS A 23 5.781 5.985 1.791 1.00 0.00 C ATOM 370 C CYS A 23 4.371 6.416 1.423 1.00 0.00 C ATOM 371 O CYS A 23 4.165 7.143 0.453 1.00 0.00 O ATOM 372 CB CYS A 23 6.255 4.848 0.871 1.00 0.00 C ATOM 373 SG CYS A 23 5.430 3.252 1.105 1.00 0.00 S ATOM 0 H CYS A 23 5.560 4.673 3.426 1.00 0.00 H new ATOM 0 HA CYS A 23 6.454 6.829 1.640 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.115 5.160 -0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.326 4.708 1.019 1.00 0.00 H new ATOM 0 HG CYS A 23 5.254 3.037 2.375 1.00 0.00 H new ATOM 378 N GLY A 24 3.403 5.968 2.207 1.00 0.00 N ATOM 379 CA GLY A 24 2.031 6.347 1.969 1.00 0.00 C ATOM 380 C GLY A 24 1.334 5.355 1.080 1.00 0.00 C ATOM 381 O GLY A 24 0.339 5.674 0.433 1.00 0.00 O ATOM 0 H GLY A 24 3.546 5.348 3.004 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.502 6.421 2.919 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.999 7.335 1.509 1.00 0.00 H new ATOM 385 N VAL A 25 1.860 4.146 1.050 1.00 0.00 N ATOM 386 CA VAL A 25 1.316 3.113 0.199 1.00 0.00 C ATOM 387 C VAL A 25 0.235 2.331 0.932 1.00 0.00 C ATOM 388 O VAL A 25 0.184 2.312 2.166 1.00 0.00 O ATOM 389 CB VAL A 25 2.417 2.148 -0.297 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.772 1.114 0.762 1.00 0.00 C ATOM 391 CG2 VAL A 25 2.001 1.476 -1.593 1.00 0.00 C ATOM 0 H VAL A 25 2.664 3.857 1.607 1.00 0.00 H new ATOM 0 HA VAL A 25 0.877 3.603 -0.670 1.00 0.00 H new ATOM 0 HB VAL A 25 3.312 2.739 -0.491 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.549 0.453 0.379 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.135 1.620 1.657 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.887 0.528 1.010 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.791 0.802 -1.923 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.084 0.909 -1.431 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.829 2.234 -2.357 1.00 0.00 H new ATOM 401 N ARG A 26 -0.625 1.707 0.160 1.00 0.00 N ATOM 402 CA ARG A 26 -1.700 0.890 0.684 1.00 0.00 C ATOM 403 C ARG A 26 -1.479 -0.562 0.297 1.00 0.00 C ATOM 404 O ARG A 26 -1.277 -0.873 -0.877 1.00 0.00 O ATOM 405 CB ARG A 26 -3.043 1.362 0.129 1.00 0.00 C ATOM 406 CG ARG A 26 -3.608 2.579 0.836 1.00 0.00 C ATOM 407 CD ARG A 26 -4.067 2.221 2.235 1.00 0.00 C ATOM 408 NE ARG A 26 -4.836 3.294 2.857 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.565 3.132 3.957 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.647 1.936 4.532 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -6.227 4.160 4.473 1.00 0.00 N ATOM 0 H ARG A 26 -0.599 1.751 -0.859 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.710 0.982 1.770 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.927 1.591 -0.930 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.762 0.546 0.202 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.850 3.361 0.886 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.445 2.981 0.265 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.675 1.317 2.195 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.198 1.994 2.853 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.813 4.218 2.425 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.150 1.141 4.129 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.207 1.813 5.376 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.177 5.075 4.026 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.786 4.035 5.317 1.00 0.00 H new ATOM 425 N TYR A 27 -1.519 -1.449 1.271 1.00 0.00 N ATOM 426 CA TYR A 27 -1.346 -2.865 0.998 1.00 0.00 C ATOM 427 C TYR A 27 -2.439 -3.694 1.644 1.00 0.00 C ATOM 428 O TYR A 27 -3.040 -3.309 2.648 1.00 0.00 O ATOM 429 CB TYR A 27 0.029 -3.380 1.442 1.00 0.00 C ATOM 430 CG TYR A 27 0.713 -2.557 2.506 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.118 -2.333 3.736 1.00 0.00 C ATOM 432 CD2 TYR A 27 1.965 -2.009 2.274 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.755 -1.586 4.705 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.604 -1.263 3.239 1.00 0.00 C ATOM 435 CZ TYR A 27 1.992 -1.057 4.451 1.00 0.00 C ATOM 436 OH TYR A 27 2.623 -0.326 5.422 1.00 0.00 O ATOM 0 H TYR A 27 -1.669 -1.218 2.253 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.414 -2.976 -0.084 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.085 -4.399 1.812 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.680 -3.428 0.569 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.858 -2.749 3.939 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.447 -2.170 1.321 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.280 -1.419 5.660 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.580 -0.843 3.044 1.00 0.00 H new ATOM 0 HH TYR A 27 3.155 -0.924 5.988 1.00 0.00 H new ATOM 446 N CYS A 28 -2.679 -4.842 1.035 1.00 0.00 N ATOM 447 CA CYS A 28 -3.736 -5.741 1.438 1.00 0.00 C ATOM 448 C CYS A 28 -3.341 -6.528 2.688 1.00 0.00 C ATOM 449 O CYS A 28 -4.206 -7.022 3.411 1.00 0.00 O ATOM 450 CB CYS A 28 -4.054 -6.698 0.284 1.00 0.00 C ATOM 451 SG CYS A 28 -2.650 -7.721 -0.241 1.00 0.00 S ATOM 0 H CYS A 28 -2.137 -5.176 0.238 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.623 -5.155 1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.873 -7.351 0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.405 -6.117 -0.569 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.475 -7.592 -1.523 1.00 0.00 H new ATOM 456 N SER A 29 -2.034 -6.638 2.934 1.00 0.00 N ATOM 457 CA SER A 29 -1.526 -7.383 4.082 1.00 0.00 C ATOM 458 C SER A 29 -0.008 -7.266 4.178 1.00 0.00 C ATOM 459 O SER A 29 0.604 -6.449 3.477 1.00 0.00 O ATOM 460 CB SER A 29 -1.899 -8.864 3.966 1.00 0.00 C ATOM 461 OG SER A 29 -1.305 -9.444 2.814 1.00 0.00 O ATOM 0 H SER A 29 -1.309 -6.219 2.351 1.00 0.00 H new ATOM 0 HA SER A 29 -1.978 -6.957 4.978 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.571 -9.397 4.858 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.983 -8.968 3.913 1.00 0.00 H new ATOM 0 HG SER A 29 -1.662 -9.013 2.010 1.00 0.00 H new ATOM 467 N LEU A 30 0.598 -8.102 5.019 1.00 0.00 N ATOM 468 CA LEU A 30 2.049 -8.146 5.156 1.00 0.00 C ATOM 469 C LEU A 30 2.713 -8.640 3.878 1.00 0.00 C ATOM 470 O LEU A 30 3.880 -8.336 3.627 1.00 0.00 O ATOM 471 CB LEU A 30 2.468 -9.045 6.319 1.00 0.00 C ATOM 472 CG LEU A 30 2.300 -8.441 7.714 1.00 0.00 C ATOM 473 CD1 LEU A 30 2.723 -9.443 8.774 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.113 -7.162 7.848 1.00 0.00 C ATOM 0 H LEU A 30 0.101 -8.761 5.618 1.00 0.00 H new ATOM 0 HA LEU A 30 2.378 -7.126 5.355 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.888 -9.967 6.269 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.514 -9.319 6.185 1.00 0.00 H new ATOM 0 HG LEU A 30 1.247 -8.197 7.858 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.599 -9.001 9.763 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.105 -10.338 8.696 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.769 -9.710 8.625 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.979 -6.749 8.848 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.168 -7.383 7.685 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.775 -6.437 7.108 1.00 0.00 H new ATOM 486 N LYS A 31 1.964 -9.383 3.063 1.00 0.00 N ATOM 487 CA LYS A 31 2.515 -9.961 1.838 1.00 0.00 C ATOM 488 C LYS A 31 3.033 -8.868 0.911 1.00 0.00 C ATOM 489 O LYS A 31 4.044 -9.039 0.226 1.00 0.00 O ATOM 490 CB LYS A 31 1.459 -10.799 1.116 1.00 0.00 C ATOM 491 CG LYS A 31 0.950 -11.979 1.926 1.00 0.00 C ATOM 492 CD LYS A 31 2.072 -12.945 2.277 1.00 0.00 C ATOM 493 CE LYS A 31 1.550 -14.145 3.049 1.00 0.00 C ATOM 494 NZ LYS A 31 0.588 -14.944 2.245 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.980 -9.598 3.227 1.00 0.00 H new ATOM 0 HA LYS A 31 3.348 -10.607 2.116 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.616 -10.158 0.857 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.879 -11.168 0.180 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.481 -11.617 2.841 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.181 -12.504 1.360 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.562 -13.283 1.364 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.826 -12.429 2.871 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.387 -14.777 3.348 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.065 -13.805 3.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.437 -15.867 2.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.318 -14.436 2.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.971 -15.089 1.289 1.00 0.00 H new ATOM 508 N CYS A 32 2.339 -7.744 0.904 1.00 0.00 N ATOM 509 CA CYS A 32 2.752 -6.605 0.106 1.00 0.00 C ATOM 510 C CYS A 32 3.459 -5.570 0.976 1.00 0.00 C ATOM 511 O CYS A 32 4.257 -4.775 0.486 1.00 0.00 O ATOM 512 CB CYS A 32 1.541 -6.000 -0.602 1.00 0.00 C ATOM 513 SG CYS A 32 0.778 -7.126 -1.790 1.00 0.00 S ATOM 0 H CYS A 32 1.486 -7.596 1.443 1.00 0.00 H new ATOM 0 HA CYS A 32 3.461 -6.939 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.800 -5.710 0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.847 -5.090 -1.118 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.421 -7.430 -1.391 1.00 0.00 H new ATOM 518 N TYR A 33 3.168 -5.596 2.273 1.00 0.00 N ATOM 519 CA TYR A 33 3.828 -4.710 3.226 1.00 0.00 C ATOM 520 C TYR A 33 5.333 -4.957 3.200 1.00 0.00 C ATOM 521 O TYR A 33 6.121 -4.055 2.922 1.00 0.00 O ATOM 522 CB TYR A 33 3.285 -4.959 4.642 1.00 0.00 C ATOM 523 CG TYR A 33 3.626 -3.890 5.668 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.630 -2.957 5.442 1.00 0.00 C ATOM 525 CD2 TYR A 33 2.934 -3.823 6.871 1.00 0.00 C ATOM 526 CE1 TYR A 33 4.934 -1.988 6.386 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.230 -2.861 7.817 1.00 0.00 C ATOM 528 CZ TYR A 33 4.230 -1.947 7.570 1.00 0.00 C ATOM 529 OH TYR A 33 4.526 -0.987 8.513 1.00 0.00 O ATOM 0 H TYR A 33 2.478 -6.222 2.689 1.00 0.00 H new ATOM 0 HA TYR A 33 3.627 -3.676 2.947 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.200 -5.052 4.586 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.669 -5.915 4.997 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.183 -2.987 4.515 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.149 -4.537 7.070 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.718 -1.270 6.195 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.680 -2.826 8.746 1.00 0.00 H new ATOM 0 HH TYR A 33 3.937 -1.097 9.288 1.00 0.00 H new ATOM 539 N LYS A 34 5.714 -6.196 3.458 1.00 0.00 N ATOM 540 CA LYS A 34 7.118 -6.563 3.561 1.00 0.00 C ATOM 541 C LYS A 34 7.691 -6.951 2.204 1.00 0.00 C ATOM 542 O LYS A 34 8.442 -7.923 2.090 1.00 0.00 O ATOM 543 CB LYS A 34 7.286 -7.712 4.552 1.00 0.00 C ATOM 544 CG LYS A 34 6.785 -7.379 5.947 1.00 0.00 C ATOM 545 CD LYS A 34 7.074 -8.497 6.934 1.00 0.00 C ATOM 546 CE LYS A 34 8.566 -8.761 7.065 1.00 0.00 C ATOM 547 NZ LYS A 34 9.325 -7.537 7.439 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.066 -6.971 3.601 1.00 0.00 H new ATOM 0 HA LYS A 34 7.669 -5.694 3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.750 -8.585 4.180 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.340 -7.984 4.607 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.257 -6.459 6.292 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.711 -7.193 5.913 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.664 -8.236 7.910 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.571 -9.408 6.610 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.732 -9.533 7.817 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.948 -9.149 6.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.298 -7.797 7.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.345 -6.881 6.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.863 -7.076 8.249 1.00 0.00 H new ATOM 561 N ASP A 35 7.333 -6.196 1.181 1.00 0.00 N ATOM 562 CA ASP A 35 7.855 -6.412 -0.146 1.00 0.00 C ATOM 563 C ASP A 35 8.809 -5.283 -0.489 1.00 0.00 C ATOM 564 O ASP A 35 8.579 -4.140 -0.102 1.00 0.00 O ATOM 565 CB ASP A 35 6.710 -6.470 -1.158 1.00 0.00 C ATOM 566 CG ASP A 35 7.197 -6.616 -2.582 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.488 -5.586 -3.219 1.00 0.00 O ATOM 568 OD2 ASP A 35 7.293 -7.763 -3.068 1.00 0.00 O1- ATOM 0 H ASP A 35 6.675 -5.420 1.251 1.00 0.00 H new ATOM 0 HA ASP A 35 8.390 -7.361 -0.182 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.057 -7.308 -0.914 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.110 -5.564 -1.074 1.00 0.00 H new ATOM 573 N ALA A 36 9.889 -5.605 -1.174 1.00 0.00 N ATOM 574 CA ALA A 36 10.840 -4.595 -1.606 1.00 0.00 C ATOM 575 C ALA A 36 11.112 -4.722 -3.098 1.00 0.00 C ATOM 576 O ALA A 36 12.202 -4.413 -3.576 1.00 0.00 O ATOM 577 CB ALA A 36 12.130 -4.700 -0.810 1.00 0.00 C ATOM 0 H ALA A 36 10.131 -6.558 -1.444 1.00 0.00 H new ATOM 0 HA ALA A 36 10.407 -3.612 -1.421 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.829 -3.935 -1.148 1.00 0.00 H new ATOM 0 HB2 ALA A 36 11.917 -4.554 0.249 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.570 -5.686 -0.959 1.00 0.00 H new ATOM 583 N ALA A 37 10.117 -5.193 -3.828 1.00 0.00 N ATOM 584 CA ALA A 37 10.215 -5.316 -5.274 1.00 0.00 C ATOM 585 C ALA A 37 9.249 -4.344 -5.931 1.00 0.00 C ATOM 586 O ALA A 37 9.599 -3.619 -6.865 1.00 0.00 O ATOM 587 CB ALA A 37 9.918 -6.743 -5.706 1.00 0.00 C ATOM 0 H ALA A 37 9.224 -5.499 -3.441 1.00 0.00 H new ATOM 0 HA ALA A 37 11.230 -5.074 -5.588 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.995 -6.818 -6.791 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.636 -7.420 -5.243 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.909 -7.015 -5.395 1.00 0.00 H new