USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 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 10 LYS NZ :NH3+ 155:sc= -0.251 (180deg=-1.01) USER MOD Single : A 11 GLN : amide:sc= -0.0193 K(o=-0.019,f=-1.6!) USER MOD Single : A 13 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0279) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0862) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.057 X(o=-0.057,f=-0.11) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 85:sc= 1.05 USER MOD Single : A 46 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0769) USER MOD Single : A 51 THR OG1 : rot 81:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.353 4.789 0.972 1.00 0.00 N ATOM 146 CA LEU A 9 4.033 3.603 0.470 1.00 0.00 C ATOM 147 C LEU A 9 4.718 2.837 1.600 1.00 0.00 C ATOM 148 O LEU A 9 4.568 1.621 1.724 1.00 0.00 O ATOM 149 CB LEU A 9 5.065 4.011 -0.576 1.00 0.00 C ATOM 150 CG LEU A 9 5.886 2.866 -1.163 1.00 0.00 C ATOM 151 CD1 LEU A 9 6.281 3.187 -2.594 1.00 0.00 C ATOM 152 CD2 LEU A 9 7.116 2.602 -0.307 1.00 0.00 C ATOM 0 HA LEU A 9 3.289 2.947 0.019 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.551 4.522 -1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.747 4.733 -0.127 1.00 0.00 H new ATOM 0 HG LEU A 9 5.277 1.962 -1.169 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.866 2.364 -3.003 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.384 3.329 -3.196 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.877 4.099 -2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.691 1.783 -0.739 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.734 3.499 -0.271 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.806 2.334 0.703 1.00 0.00 H new ATOM 164 N LYS A 10 5.471 3.564 2.418 1.00 0.00 N ATOM 165 CA LYS A 10 6.189 2.972 3.540 1.00 0.00 C ATOM 166 C LYS A 10 5.248 2.155 4.420 1.00 0.00 C ATOM 167 O LYS A 10 5.632 1.125 4.969 1.00 0.00 O ATOM 168 CB LYS A 10 6.865 4.066 4.372 1.00 0.00 C ATOM 169 CG LYS A 10 8.324 3.776 4.687 1.00 0.00 C ATOM 170 CD LYS A 10 8.675 4.168 6.113 1.00 0.00 C ATOM 171 CE LYS A 10 8.184 3.133 7.111 1.00 0.00 C ATOM 172 NZ LYS A 10 8.647 1.762 6.762 1.00 0.00 N ATOM 0 H LYS A 10 5.600 4.571 2.323 1.00 0.00 H new ATOM 0 HA LYS A 10 6.952 2.304 3.140 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.799 5.012 3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.318 4.191 5.306 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.525 2.715 4.540 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.963 4.320 3.991 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.755 4.280 6.205 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.233 5.137 6.345 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.539 3.393 8.108 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.095 3.150 7.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.676 1.176 7.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.991 1.338 6.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.599 1.812 6.345 1.00 0.00 H new ATOM 186 N GLN A 11 4.013 2.627 4.549 1.00 0.00 N ATOM 187 CA GLN A 11 3.017 1.941 5.362 1.00 0.00 C ATOM 188 C GLN A 11 2.258 0.912 4.536 1.00 0.00 C ATOM 189 O GLN A 11 1.800 -0.105 5.058 1.00 0.00 O ATOM 190 CB GLN A 11 2.046 2.954 5.971 1.00 0.00 C ATOM 191 CG GLN A 11 1.827 2.766 7.462 1.00 0.00 C ATOM 192 CD GLN A 11 0.602 1.927 7.770 1.00 0.00 C ATOM 193 OE1 GLN A 11 0.166 1.120 6.949 1.00 0.00 O ATOM 194 NE2 GLN A 11 0.038 2.117 8.958 1.00 0.00 N ATOM 0 H GLN A 11 3.679 3.480 4.102 1.00 0.00 H new ATOM 0 HA GLN A 11 3.533 1.417 6.167 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.424 3.960 5.792 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.087 2.878 5.459 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.706 2.292 7.898 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.723 3.742 7.936 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.434 2.797 9.607 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.790 1.583 9.220 1.00 0.00 H new ATOM 203 N ALA A 12 2.136 1.174 3.242 1.00 0.00 N ATOM 204 CA ALA A 12 1.445 0.262 2.347 1.00 0.00 C ATOM 205 C ALA A 12 2.177 -1.070 2.289 1.00 0.00 C ATOM 206 O ALA A 12 1.557 -2.131 2.229 1.00 0.00 O ATOM 207 CB ALA A 12 1.329 0.868 0.955 1.00 0.00 C ATOM 0 H ALA A 12 2.507 2.010 2.791 1.00 0.00 H new ATOM 0 HA ALA A 12 0.439 0.091 2.731 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.809 0.172 0.297 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.770 1.802 1.010 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.326 1.065 0.560 1.00 0.00 H new ATOM 213 N LYS A 13 3.505 -1.004 2.317 1.00 0.00 N ATOM 214 CA LYS A 13 4.330 -2.205 2.274 1.00 0.00 C ATOM 215 C LYS A 13 4.519 -2.789 3.674 1.00 0.00 C ATOM 216 O LYS A 13 4.561 -4.007 3.841 1.00 0.00 O ATOM 217 CB LYS A 13 5.676 -1.924 1.580 1.00 0.00 C ATOM 218 CG LYS A 13 6.827 -1.535 2.500 1.00 0.00 C ATOM 219 CD LYS A 13 7.129 -0.053 2.382 1.00 0.00 C ATOM 220 CE LYS A 13 8.563 0.259 2.777 1.00 0.00 C ATOM 221 NZ LYS A 13 9.526 -0.092 1.697 1.00 0.00 N ATOM 0 H LYS A 13 4.032 -0.132 2.369 1.00 0.00 H new ATOM 0 HA LYS A 13 3.811 -2.956 1.679 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.967 -2.813 1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.529 -1.124 0.854 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.573 -1.779 3.532 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.715 -2.114 2.245 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.954 0.274 1.357 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.445 0.510 3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.652 1.320 3.012 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.818 -0.291 3.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.454 -0.307 2.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.179 -0.924 1.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.619 0.710 1.041 1.00 0.00 H new ATOM 235 N GLU A 14 4.619 -1.921 4.682 1.00 0.00 N ATOM 236 CA GLU A 14 4.784 -2.382 6.057 1.00 0.00 C ATOM 237 C GLU A 14 3.587 -3.246 6.447 1.00 0.00 C ATOM 238 O GLU A 14 3.735 -4.334 7.011 1.00 0.00 O ATOM 239 CB GLU A 14 4.957 -1.192 7.018 1.00 0.00 C ATOM 240 CG GLU A 14 3.666 -0.662 7.629 1.00 0.00 C ATOM 241 CD GLU A 14 3.186 -1.498 8.800 1.00 0.00 C ATOM 242 OE1 GLU A 14 3.985 -1.734 9.727 1.00 0.00 O ATOM 243 OE2 GLU A 14 2.008 -1.915 8.787 1.00 0.00 O ATOM 0 H GLU A 14 4.589 -0.907 4.573 1.00 0.00 H new ATOM 0 HA GLU A 14 5.689 -2.985 6.129 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.627 -1.491 7.825 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.447 -0.380 6.481 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.820 0.365 7.960 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.890 -0.637 6.864 1.00 0.00 H new ATOM 250 N GLU A 15 2.400 -2.767 6.102 1.00 0.00 N ATOM 251 CA GLU A 15 1.178 -3.503 6.370 1.00 0.00 C ATOM 252 C GLU A 15 1.124 -4.721 5.464 1.00 0.00 C ATOM 253 O GLU A 15 0.569 -5.760 5.822 1.00 0.00 O ATOM 254 CB GLU A 15 -0.043 -2.622 6.117 1.00 0.00 C ATOM 255 CG GLU A 15 -1.357 -3.288 6.491 1.00 0.00 C ATOM 256 CD GLU A 15 -2.115 -2.529 7.562 1.00 0.00 C ATOM 257 OE1 GLU A 15 -1.468 -1.803 8.344 1.00 0.00 O ATOM 258 OE2 GLU A 15 -3.355 -2.663 7.617 1.00 0.00 O ATOM 0 H GLU A 15 2.260 -1.871 5.636 1.00 0.00 H new ATOM 0 HA GLU A 15 1.171 -3.814 7.415 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.062 -1.698 6.685 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.071 -2.347 5.063 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.982 -3.374 5.602 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.159 -4.301 6.841 1.00 0.00 H new ATOM 265 N ALA A 16 1.713 -4.574 4.282 1.00 0.00 N ATOM 266 CA ALA A 16 1.746 -5.641 3.304 1.00 0.00 C ATOM 267 C ALA A 16 2.683 -6.762 3.738 1.00 0.00 C ATOM 268 O ALA A 16 2.382 -7.940 3.537 1.00 0.00 O ATOM 269 CB ALA A 16 2.162 -5.098 1.949 1.00 0.00 C ATOM 0 H ALA A 16 2.176 -3.716 3.982 1.00 0.00 H new ATOM 0 HA ALA A 16 0.742 -6.058 3.226 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.183 -5.910 1.222 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.448 -4.340 1.626 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.154 -4.653 2.024 1.00 0.00 H new ATOM 275 N ILE A 17 3.815 -6.403 4.345 1.00 0.00 N ATOM 276 CA ILE A 17 4.760 -7.410 4.805 1.00 0.00 C ATOM 277 C ILE A 17 4.111 -8.262 5.880 1.00 0.00 C ATOM 278 O ILE A 17 4.333 -9.469 5.955 1.00 0.00 O ATOM 279 CB ILE A 17 6.075 -6.791 5.332 1.00 0.00 C ATOM 280 CG1 ILE A 17 7.094 -7.892 5.638 1.00 0.00 C ATOM 281 CG2 ILE A 17 5.834 -5.933 6.565 1.00 0.00 C ATOM 282 CD1 ILE A 17 8.028 -8.192 4.485 1.00 0.00 C ATOM 0 H ILE A 17 4.093 -5.438 4.525 1.00 0.00 H new ATOM 0 HA ILE A 17 5.024 -8.030 3.948 1.00 0.00 H new ATOM 0 HB ILE A 17 6.475 -6.144 4.552 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.685 -7.598 6.506 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.561 -8.803 5.909 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.780 -5.514 6.908 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.148 -5.123 6.316 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.401 -6.546 7.356 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.722 -8.981 4.775 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.448 -8.517 3.622 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.588 -7.293 4.227 1.00 0.00 H new ATOM 294 N LYS A 18 3.266 -7.627 6.685 1.00 0.00 N ATOM 295 CA LYS A 18 2.537 -8.330 7.725 1.00 0.00 C ATOM 296 C LYS A 18 1.456 -9.191 7.081 1.00 0.00 C ATOM 297 O LYS A 18 1.116 -10.266 7.575 1.00 0.00 O ATOM 298 CB LYS A 18 1.909 -7.339 8.708 1.00 0.00 C ATOM 299 CG LYS A 18 2.910 -6.371 9.318 1.00 0.00 C ATOM 300 CD LYS A 18 3.712 -7.024 10.431 1.00 0.00 C ATOM 301 CE LYS A 18 3.173 -6.647 11.802 1.00 0.00 C ATOM 302 NZ LYS A 18 1.987 -7.464 12.178 1.00 0.00 N ATOM 0 H LYS A 18 3.072 -6.627 6.634 1.00 0.00 H new ATOM 0 HA LYS A 18 3.228 -8.964 8.281 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.134 -6.771 8.193 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.419 -7.894 9.508 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.587 -6.011 8.544 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.383 -5.501 9.710 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.684 -8.107 10.313 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.756 -6.722 10.354 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.956 -6.779 12.549 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.903 -5.591 11.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.723 -7.260 13.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.191 -7.230 11.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.217 -8.474 12.083 1.00 0.00 H new ATOM 316 N GLU A 19 0.930 -8.698 5.962 1.00 0.00 N ATOM 317 CA GLU A 19 -0.111 -9.394 5.214 1.00 0.00 C ATOM 318 C GLU A 19 0.401 -10.724 4.669 1.00 0.00 C ATOM 319 O GLU A 19 -0.215 -11.767 4.878 1.00 0.00 O ATOM 320 CB GLU A 19 -0.595 -8.511 4.057 1.00 0.00 C ATOM 321 CG GLU A 19 -2.056 -8.101 4.151 1.00 0.00 C ATOM 322 CD GLU A 19 -2.338 -7.223 5.355 1.00 0.00 C ATOM 323 OE1 GLU A 19 -2.560 -7.776 6.454 1.00 0.00 O ATOM 324 OE2 GLU A 19 -2.336 -5.984 5.201 1.00 0.00 O ATOM 0 H GLU A 19 1.213 -7.808 5.551 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.940 -9.599 5.891 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.021 -7.612 4.019 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.439 -9.044 3.119 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.339 -7.569 3.243 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.678 -8.995 4.204 1.00 0.00 H new ATOM 331 N LEU A 20 1.525 -10.678 3.961 1.00 0.00 N ATOM 332 CA LEU A 20 2.106 -11.884 3.380 1.00 0.00 C ATOM 333 C LEU A 20 2.758 -12.754 4.451 1.00 0.00 C ATOM 334 O LEU A 20 2.707 -13.982 4.378 1.00 0.00 O ATOM 335 CB LEU A 20 3.129 -11.522 2.297 1.00 0.00 C ATOM 336 CG LEU A 20 3.131 -12.435 1.062 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.575 -11.703 -0.148 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.537 -12.950 0.775 1.00 0.00 C ATOM 0 H LEU A 20 2.050 -9.823 3.776 1.00 0.00 H new ATOM 0 HA LEU A 20 1.298 -12.455 2.923 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.941 -10.499 1.971 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.124 -11.538 2.741 1.00 0.00 H new ATOM 0 HG LEU A 20 2.488 -13.290 1.271 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.585 -12.368 -1.012 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.551 -11.389 0.056 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.189 -10.827 -0.357 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.516 -13.595 -0.104 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.203 -12.107 0.591 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.899 -13.517 1.633 1.00 0.00 H new ATOM 350 N VAL A 21 3.364 -12.117 5.451 1.00 0.00 N ATOM 351 CA VAL A 21 4.011 -12.851 6.533 1.00 0.00 C ATOM 352 C VAL A 21 2.985 -13.664 7.307 1.00 0.00 C ATOM 353 O VAL A 21 3.293 -14.735 7.830 1.00 0.00 O ATOM 354 CB VAL A 21 4.766 -11.904 7.494 1.00 0.00 C ATOM 355 CG1 VAL A 21 5.123 -12.611 8.796 1.00 0.00 C ATOM 356 CG2 VAL A 21 6.020 -11.360 6.825 1.00 0.00 C ATOM 0 H VAL A 21 3.420 -11.102 5.533 1.00 0.00 H new ATOM 0 HA VAL A 21 4.741 -13.524 6.083 1.00 0.00 H new ATOM 0 HB VAL A 21 4.105 -11.071 7.734 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.653 -11.920 9.452 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.211 -12.950 9.288 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.760 -13.469 8.581 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.541 -10.695 7.514 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.676 -12.187 6.554 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.743 -10.807 5.927 1.00 0.00 H new ATOM 366 N ASP A 22 1.762 -13.155 7.370 1.00 0.00 N ATOM 367 CA ASP A 22 0.696 -13.845 8.074 1.00 0.00 C ATOM 368 C ASP A 22 -0.045 -14.786 7.131 1.00 0.00 C ATOM 369 O ASP A 22 -0.498 -15.855 7.534 1.00 0.00 O ATOM 370 CB ASP A 22 -0.278 -12.843 8.696 1.00 0.00 C ATOM 371 CG ASP A 22 -0.777 -13.290 10.055 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.099 -14.487 10.205 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.848 -12.442 10.971 1.00 0.00 O ATOM 0 H ASP A 22 1.487 -12.270 6.943 1.00 0.00 H new ATOM 0 HA ASP A 22 1.143 -14.435 8.875 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.213 -11.875 8.793 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.128 -12.704 8.028 1.00 0.00 H new ATOM 378 N ALA A 23 -0.159 -14.382 5.867 1.00 0.00 N ATOM 379 CA ALA A 23 -0.841 -15.197 4.868 1.00 0.00 C ATOM 380 C ALA A 23 0.063 -16.310 4.340 1.00 0.00 C ATOM 381 O ALA A 23 -0.409 -17.259 3.715 1.00 0.00 O ATOM 382 CB ALA A 23 -1.323 -14.326 3.719 1.00 0.00 C ATOM 0 H ALA A 23 0.211 -13.500 5.513 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.700 -15.664 5.350 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.830 -14.946 2.980 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.015 -13.574 4.098 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.470 -13.832 3.254 1.00 0.00 H new ATOM 388 N GLY A 24 1.366 -16.193 4.601 1.00 0.00 N ATOM 389 CA GLY A 24 2.315 -17.201 4.149 1.00 0.00 C ATOM 390 C GLY A 24 2.108 -17.613 2.699 1.00 0.00 C ATOM 391 O GLY A 24 1.295 -18.492 2.410 1.00 0.00 O ATOM 0 H GLY A 24 1.781 -15.418 5.118 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.328 -16.817 4.270 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.230 -18.082 4.786 1.00 0.00 H new ATOM 395 N ILE A 25 2.846 -16.983 1.785 1.00 0.00 N ATOM 396 CA ILE A 25 2.735 -17.297 0.362 1.00 0.00 C ATOM 397 C ILE A 25 3.965 -16.821 -0.407 1.00 0.00 C ATOM 398 O ILE A 25 4.952 -16.394 0.192 1.00 0.00 O ATOM 399 CB ILE A 25 1.468 -16.674 -0.265 1.00 0.00 C ATOM 400 CG1 ILE A 25 1.299 -15.218 0.187 1.00 0.00 C ATOM 401 CG2 ILE A 25 0.237 -17.500 0.084 1.00 0.00 C ATOM 402 CD1 ILE A 25 0.866 -15.063 1.631 1.00 0.00 C ATOM 0 H ILE A 25 3.525 -16.254 2.004 1.00 0.00 H new ATOM 0 HA ILE A 25 2.663 -18.382 0.287 1.00 0.00 H new ATOM 0 HB ILE A 25 1.583 -16.678 -1.349 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.243 -14.693 0.044 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.564 -14.733 -0.455 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.646 -17.046 -0.366 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.359 -18.514 -0.298 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.116 -17.533 1.167 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.770 -14.004 1.870 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.094 -15.557 1.778 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.611 -15.516 2.285 1.00 0.00 H new ATOM 414 N ALA A 26 3.902 -16.909 -1.738 1.00 0.00 N ATOM 415 CA ALA A 26 5.013 -16.496 -2.599 1.00 0.00 C ATOM 416 C ALA A 26 5.654 -15.201 -2.119 1.00 0.00 C ATOM 417 O ALA A 26 5.198 -14.109 -2.455 1.00 0.00 O ATOM 418 CB ALA A 26 4.540 -16.336 -4.038 1.00 0.00 C ATOM 0 H ALA A 26 3.091 -17.264 -2.244 1.00 0.00 H new ATOM 0 HA ALA A 26 5.768 -17.281 -2.550 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.378 -16.029 -4.664 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.146 -17.286 -4.399 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.757 -15.579 -4.082 1.00 0.00 H new ATOM 424 N GLU A 27 6.719 -15.332 -1.335 1.00 0.00 N ATOM 425 CA GLU A 27 7.429 -14.168 -0.816 1.00 0.00 C ATOM 426 C GLU A 27 7.769 -13.198 -1.945 1.00 0.00 C ATOM 427 O GLU A 27 7.914 -11.998 -1.724 1.00 0.00 O ATOM 428 CB GLU A 27 8.705 -14.598 -0.088 1.00 0.00 C ATOM 429 CG GLU A 27 8.870 -13.958 1.281 1.00 0.00 C ATOM 430 CD GLU A 27 10.254 -13.371 1.488 1.00 0.00 C ATOM 431 OE1 GLU A 27 10.719 -12.623 0.602 1.00 0.00 O ATOM 432 OE2 GLU A 27 10.871 -13.660 2.533 1.00 0.00 O ATOM 0 H GLU A 27 7.109 -16.229 -1.046 1.00 0.00 H new ATOM 0 HA GLU A 27 6.776 -13.660 -0.106 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.701 -15.682 0.025 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.568 -14.345 -0.704 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.124 -13.172 1.403 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.677 -14.704 2.052 1.00 0.00 H new ATOM 439 N LYS A 28 7.879 -13.731 -3.158 1.00 0.00 N ATOM 440 CA LYS A 28 8.183 -12.924 -4.338 1.00 0.00 C ATOM 441 C LYS A 28 7.322 -11.659 -4.360 1.00 0.00 C ATOM 442 O LYS A 28 7.819 -10.546 -4.580 1.00 0.00 O ATOM 443 CB LYS A 28 7.951 -13.765 -5.606 1.00 0.00 C ATOM 444 CG LYS A 28 7.729 -12.960 -6.880 1.00 0.00 C ATOM 445 CD LYS A 28 8.912 -13.079 -7.829 1.00 0.00 C ATOM 446 CE LYS A 28 9.043 -14.490 -8.382 1.00 0.00 C ATOM 447 NZ LYS A 28 8.754 -14.542 -9.843 1.00 0.00 N ATOM 0 H LYS A 28 7.761 -14.726 -3.351 1.00 0.00 H new ATOM 0 HA LYS A 28 9.228 -12.616 -4.303 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.811 -14.419 -5.752 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.085 -14.407 -5.444 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.825 -13.309 -7.379 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.569 -11.912 -6.626 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.792 -12.374 -8.652 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.828 -12.805 -7.306 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.052 -14.860 -8.198 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.359 -15.153 -7.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.854 -15.520 -10.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.783 -14.213 -10.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.423 -13.929 -10.351 1.00 0.00 H new ATOM 461 N TYR A 29 6.028 -11.830 -4.120 1.00 0.00 N ATOM 462 CA TYR A 29 5.117 -10.699 -4.109 1.00 0.00 C ATOM 463 C TYR A 29 5.480 -9.751 -2.970 1.00 0.00 C ATOM 464 O TYR A 29 5.299 -8.533 -3.067 1.00 0.00 O ATOM 465 CB TYR A 29 3.668 -11.167 -4.001 1.00 0.00 C ATOM 466 CG TYR A 29 2.953 -11.189 -5.335 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.122 -12.249 -6.217 1.00 0.00 C ATOM 468 CD2 TYR A 29 2.114 -10.148 -5.713 1.00 0.00 C ATOM 469 CE1 TYR A 29 2.471 -12.273 -7.437 1.00 0.00 C ATOM 470 CE2 TYR A 29 1.460 -10.165 -6.931 1.00 0.00 C ATOM 471 CZ TYR A 29 1.642 -11.230 -7.788 1.00 0.00 C ATOM 472 OH TYR A 29 0.993 -11.251 -9.002 1.00 0.00 O ATOM 0 H TYR A 29 5.592 -12.733 -3.932 1.00 0.00 H new ATOM 0 HA TYR A 29 5.215 -10.159 -5.051 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.646 -12.167 -3.567 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.130 -10.511 -3.317 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.772 -13.067 -5.946 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.970 -9.312 -5.045 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.612 -13.105 -8.111 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.810 -9.349 -7.210 1.00 0.00 H new ATOM 0 HH TYR A 29 0.447 -10.443 -9.095 1.00 0.00 H new ATOM 482 N ILE A 30 6.035 -10.317 -1.904 1.00 0.00 N ATOM 483 CA ILE A 30 6.470 -9.525 -0.766 1.00 0.00 C ATOM 484 C ILE A 30 7.570 -8.563 -1.209 1.00 0.00 C ATOM 485 O ILE A 30 7.760 -7.502 -0.620 1.00 0.00 O ATOM 486 CB ILE A 30 6.965 -10.421 0.399 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.354 -9.951 1.719 1.00 0.00 C ATOM 488 CG2 ILE A 30 8.488 -10.439 0.492 1.00 0.00 C ATOM 489 CD1 ILE A 30 6.778 -10.779 2.914 1.00 0.00 C ATOM 0 H ILE A 30 6.193 -11.320 -1.807 1.00 0.00 H new ATOM 0 HA ILE A 30 5.617 -8.957 -0.395 1.00 0.00 H new ATOM 0 HB ILE A 30 6.639 -11.441 0.197 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.635 -8.912 1.890 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.267 -9.978 1.636 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.794 -11.078 1.320 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.905 -10.826 -0.438 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.854 -9.426 0.660 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.305 -10.387 3.815 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.473 -11.815 2.766 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.862 -10.732 3.023 1.00 0.00 H new ATOM 501 N LYS A 31 8.289 -8.950 -2.265 1.00 0.00 N ATOM 502 CA LYS A 31 9.359 -8.124 -2.801 1.00 0.00 C ATOM 503 C LYS A 31 8.783 -6.951 -3.584 1.00 0.00 C ATOM 504 O LYS A 31 9.327 -5.847 -3.543 1.00 0.00 O ATOM 505 CB LYS A 31 10.291 -8.949 -3.694 1.00 0.00 C ATOM 506 CG LYS A 31 11.412 -8.133 -4.322 1.00 0.00 C ATOM 507 CD LYS A 31 11.755 -8.633 -5.717 1.00 0.00 C ATOM 508 CE LYS A 31 11.653 -7.520 -6.751 1.00 0.00 C ATOM 509 NZ LYS A 31 11.799 -8.039 -8.139 1.00 0.00 N ATOM 0 H LYS A 31 8.146 -9.830 -2.761 1.00 0.00 H new ATOM 0 HA LYS A 31 9.940 -7.737 -1.964 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.726 -9.755 -3.104 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.704 -9.415 -4.486 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.116 -7.085 -4.373 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.298 -8.183 -3.689 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.766 -9.042 -5.720 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.082 -9.446 -5.989 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.691 -7.017 -6.650 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.424 -6.774 -6.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.724 -7.251 -8.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.727 -8.496 -8.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.048 -8.732 -8.331 1.00 0.00 H new ATOM 523 N LEU A 32 7.668 -7.178 -4.286 1.00 0.00 N ATOM 524 CA LEU A 32 7.043 -6.095 -5.050 1.00 0.00 C ATOM 525 C LEU A 32 6.643 -4.966 -4.112 1.00 0.00 C ATOM 526 O LEU A 32 6.713 -3.789 -4.466 1.00 0.00 O ATOM 527 CB LEU A 32 5.809 -6.565 -5.833 1.00 0.00 C ATOM 528 CG LEU A 32 5.717 -8.063 -6.086 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.494 -8.392 -6.927 1.00 0.00 C ATOM 530 CD2 LEU A 32 6.984 -8.571 -6.759 1.00 0.00 C ATOM 0 H LEU A 32 7.190 -8.077 -4.341 1.00 0.00 H new ATOM 0 HA LEU A 32 7.780 -5.746 -5.773 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.917 -6.252 -5.291 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.795 -6.052 -6.794 1.00 0.00 H new ATOM 0 HG LEU A 32 5.614 -8.566 -5.125 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.447 -9.468 -7.096 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.595 -8.068 -6.404 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.562 -7.877 -7.885 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.899 -9.644 -6.932 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.120 -8.060 -7.712 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.842 -8.374 -6.116 1.00 0.00 H new ATOM 542 N ILE A 33 6.235 -5.340 -2.904 1.00 0.00 N ATOM 543 CA ILE A 33 5.832 -4.367 -1.894 1.00 0.00 C ATOM 544 C ILE A 33 7.020 -3.940 -1.046 1.00 0.00 C ATOM 545 O ILE A 33 7.223 -2.754 -0.790 1.00 0.00 O ATOM 546 CB ILE A 33 4.746 -4.918 -0.956 1.00 0.00 C ATOM 547 CG1 ILE A 33 5.065 -6.355 -0.553 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.375 -4.826 -1.605 1.00 0.00 C ATOM 549 CD1 ILE A 33 4.052 -6.950 0.383 1.00 0.00 C ATOM 0 H ILE A 33 6.174 -6.312 -2.600 1.00 0.00 H new ATOM 0 HA ILE A 33 5.430 -3.513 -2.439 1.00 0.00 H new ATOM 0 HB ILE A 33 4.730 -4.308 -0.053 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.126 -6.971 -1.450 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.047 -6.383 -0.080 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.622 -5.222 -0.923 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.148 -3.784 -1.831 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.370 -5.406 -2.528 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.340 -7.972 0.629 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.007 -6.356 1.296 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.073 -6.954 -0.096 1.00 0.00 H new ATOM 561 N ALA A 34 7.800 -4.922 -0.604 1.00 0.00 N ATOM 562 CA ALA A 34 8.962 -4.654 0.226 1.00 0.00 C ATOM 563 C ALA A 34 9.969 -3.778 -0.512 1.00 0.00 C ATOM 564 O ALA A 34 10.706 -3.008 0.105 1.00 0.00 O ATOM 565 CB ALA A 34 9.614 -5.958 0.662 1.00 0.00 C ATOM 0 H ALA A 34 7.646 -5.909 -0.809 1.00 0.00 H new ATOM 0 HA ALA A 34 8.629 -4.115 1.113 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.483 -5.740 1.283 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.898 -6.549 1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.928 -6.520 -0.218 1.00 0.00 H new ATOM 571 N ASN A 35 9.993 -3.901 -1.835 1.00 0.00 N ATOM 572 CA ASN A 35 10.907 -3.120 -2.660 1.00 0.00 C ATOM 573 C ASN A 35 10.318 -1.746 -2.981 1.00 0.00 C ATOM 574 O ASN A 35 11.047 -0.814 -3.317 1.00 0.00 O ATOM 575 CB ASN A 35 11.233 -3.877 -3.950 1.00 0.00 C ATOM 576 CG ASN A 35 12.126 -3.082 -4.884 1.00 0.00 C ATOM 577 OD1 ASN A 35 13.124 -2.497 -4.461 1.00 0.00 O ATOM 578 ND2 ASN A 35 11.770 -3.056 -6.163 1.00 0.00 N ATOM 0 H ASN A 35 9.389 -4.535 -2.359 1.00 0.00 H new ATOM 0 HA ASN A 35 11.829 -2.968 -2.098 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.722 -4.819 -3.700 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.305 -4.126 -4.465 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.331 -2.537 -6.838 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.935 -3.555 -6.470 1.00 0.00 H new ATOM 585 N ALA A 36 8.996 -1.625 -2.870 1.00 0.00 N ATOM 586 CA ALA A 36 8.320 -0.360 -3.142 1.00 0.00 C ATOM 587 C ALA A 36 8.497 0.053 -4.609 1.00 0.00 C ATOM 588 O ALA A 36 8.431 -0.793 -5.501 1.00 0.00 O ATOM 589 CB ALA A 36 8.844 0.715 -2.199 1.00 0.00 C ATOM 0 H ALA A 36 8.375 -2.385 -2.594 1.00 0.00 H new ATOM 0 HA ALA A 36 7.251 -0.486 -2.967 1.00 0.00 H new ATOM 0 HB1 ALA A 36 8.337 1.658 -2.405 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.654 0.418 -1.168 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.916 0.839 -2.349 1.00 0.00 H new ATOM 595 N LYS A 37 8.713 1.356 -4.852 1.00 0.00 N ATOM 596 CA LYS A 37 8.894 1.888 -6.207 1.00 0.00 C ATOM 597 C LYS A 37 7.559 2.305 -6.820 1.00 0.00 C ATOM 598 O LYS A 37 7.517 3.128 -7.736 1.00 0.00 O ATOM 599 CB LYS A 37 9.597 0.875 -7.118 1.00 0.00 C ATOM 600 CG LYS A 37 10.566 1.513 -8.101 1.00 0.00 C ATOM 601 CD LYS A 37 11.993 1.479 -7.578 1.00 0.00 C ATOM 602 CE LYS A 37 12.280 2.653 -6.656 1.00 0.00 C ATOM 603 NZ LYS A 37 12.637 2.206 -5.280 1.00 0.00 N ATOM 0 H LYS A 37 8.766 2.063 -4.119 1.00 0.00 H new ATOM 0 HA LYS A 37 9.528 2.771 -6.122 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.138 0.158 -6.501 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.845 0.315 -7.673 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.515 0.990 -9.056 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.270 2.545 -8.287 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.162 0.545 -7.042 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.689 1.496 -8.417 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.096 3.247 -7.068 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.405 3.302 -6.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.825 3.037 -4.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.848 1.661 -4.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 13.487 1.608 -5.319 1.00 0.00 H new ATOM 617 N THR A 38 6.468 1.740 -6.311 1.00 0.00 N ATOM 618 CA THR A 38 5.137 2.062 -6.805 1.00 0.00 C ATOM 619 C THR A 38 4.130 2.081 -5.661 1.00 0.00 C ATOM 620 O THR A 38 3.384 1.121 -5.466 1.00 0.00 O ATOM 621 CB THR A 38 4.705 1.050 -7.868 1.00 0.00 C ATOM 622 OG1 THR A 38 5.292 -0.216 -7.621 1.00 0.00 O ATOM 623 CG2 THR A 38 5.078 1.462 -9.275 1.00 0.00 C ATOM 0 H THR A 38 6.482 1.056 -5.555 1.00 0.00 H new ATOM 0 HA THR A 38 5.170 3.054 -7.255 1.00 0.00 H new ATOM 0 HB THR A 38 3.618 1.003 -7.798 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.003 -0.851 -8.310 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.742 0.700 -9.978 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.601 2.412 -9.514 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.160 1.571 -9.347 1.00 0.00 H new ATOM 631 N VAL A 39 4.121 3.179 -4.903 1.00 0.00 N ATOM 632 CA VAL A 39 3.209 3.332 -3.763 1.00 0.00 C ATOM 633 C VAL A 39 1.826 2.754 -4.062 1.00 0.00 C ATOM 634 O VAL A 39 1.285 1.972 -3.274 1.00 0.00 O ATOM 635 CB VAL A 39 3.061 4.815 -3.358 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.466 5.629 -4.496 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.213 4.945 -2.102 1.00 0.00 C ATOM 0 H VAL A 39 4.736 3.978 -5.057 1.00 0.00 H new ATOM 0 HA VAL A 39 3.651 2.776 -2.936 1.00 0.00 H new ATOM 0 HB VAL A 39 4.054 5.210 -3.143 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.371 6.670 -4.188 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.118 5.567 -5.368 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.482 5.235 -4.750 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.120 5.997 -1.833 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.223 4.529 -2.287 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.688 4.402 -1.285 1.00 0.00 H new ATOM 647 N GLU A 40 1.267 3.124 -5.211 1.00 0.00 N ATOM 648 CA GLU A 40 -0.049 2.624 -5.604 1.00 0.00 C ATOM 649 C GLU A 40 -0.014 1.106 -5.700 1.00 0.00 C ATOM 650 O GLU A 40 -0.885 0.420 -5.166 1.00 0.00 O ATOM 651 CB GLU A 40 -0.526 3.233 -6.936 1.00 0.00 C ATOM 652 CG GLU A 40 0.401 4.282 -7.517 1.00 0.00 C ATOM 653 CD GLU A 40 -0.184 4.960 -8.746 1.00 0.00 C ATOM 654 OE1 GLU A 40 -1.420 4.913 -8.912 1.00 0.00 O ATOM 655 OE2 GLU A 40 0.594 5.533 -9.539 1.00 0.00 O ATOM 0 H GLU A 40 1.698 3.761 -5.881 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.763 2.927 -4.838 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.648 2.431 -7.664 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.509 3.679 -6.785 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.614 5.035 -6.758 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.351 3.817 -7.780 1.00 0.00 H new ATOM 662 N GLY A 41 1.005 0.584 -6.371 1.00 0.00 N ATOM 663 CA GLY A 41 1.136 -0.853 -6.505 1.00 0.00 C ATOM 664 C GLY A 41 1.416 -1.534 -5.182 1.00 0.00 C ATOM 665 O GLY A 41 0.871 -2.597 -4.908 1.00 0.00 O ATOM 0 H GLY A 41 1.740 1.128 -6.823 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.220 -1.260 -6.933 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.942 -1.078 -7.204 1.00 0.00 H new ATOM 669 N VAL A 42 2.261 -0.925 -4.353 1.00 0.00 N ATOM 670 CA VAL A 42 2.592 -1.493 -3.051 1.00 0.00 C ATOM 671 C VAL A 42 1.326 -1.934 -2.321 1.00 0.00 C ATOM 672 O VAL A 42 1.243 -3.056 -1.817 1.00 0.00 O ATOM 673 CB VAL A 42 3.358 -0.485 -2.174 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.867 -1.155 -0.909 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.510 0.129 -2.955 1.00 0.00 C ATOM 0 H VAL A 42 2.727 -0.041 -4.560 1.00 0.00 H new ATOM 0 HA VAL A 42 3.232 -2.357 -3.228 1.00 0.00 H new ATOM 0 HB VAL A 42 2.673 0.312 -1.886 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.405 -0.426 -0.303 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.024 -1.548 -0.341 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.538 -1.972 -1.175 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.041 0.839 -2.321 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.195 -0.658 -3.272 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.120 0.646 -3.832 1.00 0.00 H new ATOM 685 N TRP A 43 0.335 -1.047 -2.280 1.00 0.00 N ATOM 686 CA TRP A 43 -0.925 -1.361 -1.617 1.00 0.00 C ATOM 687 C TRP A 43 -1.799 -2.270 -2.480 1.00 0.00 C ATOM 688 O TRP A 43 -2.626 -3.016 -1.956 1.00 0.00 O ATOM 689 CB TRP A 43 -1.684 -0.079 -1.250 1.00 0.00 C ATOM 690 CG TRP A 43 -2.346 0.599 -2.414 1.00 0.00 C ATOM 691 CD1 TRP A 43 -1.928 1.733 -3.045 1.00 0.00 C ATOM 692 CD2 TRP A 43 -3.550 0.191 -3.077 1.00 0.00 C ATOM 693 NE1 TRP A 43 -2.792 2.052 -4.065 1.00 0.00 N ATOM 694 CE2 TRP A 43 -3.797 1.121 -4.103 1.00 0.00 C ATOM 695 CE3 TRP A 43 -4.442 -0.871 -2.904 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -4.896 1.020 -4.952 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -5.533 -0.969 -3.746 1.00 0.00 C ATOM 698 CH2 TRP A 43 -5.751 -0.029 -4.761 1.00 0.00 C ATOM 0 H TRP A 43 0.379 -0.116 -2.693 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.687 -1.898 -0.699 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.442 -0.320 -0.505 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.990 0.620 -0.784 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.046 2.298 -2.782 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -2.700 2.851 -4.692 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -4.281 -1.602 -2.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.067 1.745 -5.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -6.230 -1.784 -3.619 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.611 -0.135 -5.405 1.00 0.00 H new ATOM 709 N THR A 44 -1.620 -2.216 -3.801 1.00 0.00 N ATOM 710 CA THR A 44 -2.416 -3.056 -4.695 1.00 0.00 C ATOM 711 C THR A 44 -1.870 -4.477 -4.738 1.00 0.00 C ATOM 712 O THR A 44 -2.628 -5.445 -4.706 1.00 0.00 O ATOM 713 CB THR A 44 -2.462 -2.469 -6.107 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.581 -1.058 -6.062 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.613 -2.996 -6.936 1.00 0.00 C ATOM 0 H THR A 44 -0.944 -1.611 -4.268 1.00 0.00 H new ATOM 0 HA THR A 44 -3.431 -3.085 -4.300 1.00 0.00 H new ATOM 0 HB THR A 44 -1.525 -2.773 -6.575 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.692 -0.658 -5.967 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.587 -2.540 -7.926 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.526 -4.078 -7.033 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.556 -2.750 -6.447 1.00 0.00 H new ATOM 723 N LEU A 45 -0.552 -4.594 -4.797 1.00 0.00 N ATOM 724 CA LEU A 45 0.097 -5.895 -4.830 1.00 0.00 C ATOM 725 C LEU A 45 -0.203 -6.653 -3.550 1.00 0.00 C ATOM 726 O LEU A 45 -0.338 -7.875 -3.555 1.00 0.00 O ATOM 727 CB LEU A 45 1.610 -5.736 -5.007 1.00 0.00 C ATOM 728 CG LEU A 45 2.079 -5.559 -6.453 1.00 0.00 C ATOM 729 CD1 LEU A 45 1.539 -6.672 -7.334 1.00 0.00 C ATOM 730 CD2 LEU A 45 1.667 -4.197 -6.988 1.00 0.00 C ATOM 0 H LEU A 45 0.090 -3.802 -4.823 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.292 -6.459 -5.678 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.940 -4.874 -4.426 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.104 -6.612 -4.586 1.00 0.00 H new ATOM 0 HG LEU A 45 3.167 -5.614 -6.468 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.885 -6.526 -8.357 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.895 -7.634 -6.964 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.449 -6.656 -7.313 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.010 -4.091 -8.017 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.581 -4.107 -6.956 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.114 -3.415 -6.375 1.00 0.00 H new ATOM 741 N LYS A 46 -0.318 -5.910 -2.455 1.00 0.00 N ATOM 742 CA LYS A 46 -0.619 -6.499 -1.160 1.00 0.00 C ATOM 743 C LYS A 46 -2.048 -7.034 -1.143 1.00 0.00 C ATOM 744 O LYS A 46 -2.276 -8.232 -0.975 1.00 0.00 O ATOM 745 CB LYS A 46 -0.433 -5.450 -0.060 1.00 0.00 C ATOM 746 CG LYS A 46 -1.037 -5.837 1.280 1.00 0.00 C ATOM 747 CD LYS A 46 -1.124 -4.645 2.219 1.00 0.00 C ATOM 748 CE LYS A 46 -2.521 -4.047 2.230 1.00 0.00 C ATOM 749 NZ LYS A 46 -2.522 -2.638 2.716 1.00 0.00 N ATOM 0 H LYS A 46 -0.207 -4.896 -2.441 1.00 0.00 H new ATOM 0 HA LYS A 46 0.064 -7.329 -0.979 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.633 -5.266 0.074 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.879 -4.512 -0.389 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.033 -6.252 1.125 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.433 -6.620 1.739 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.851 -4.954 3.228 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.404 -3.886 1.913 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.939 -4.084 1.224 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.169 -4.650 2.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.501 -2.330 2.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.981 -2.576 3.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.084 -2.024 2.000 1.00 0.00 H new ATOM 763 N ASP A 47 -3.006 -6.134 -1.319 1.00 0.00 N ATOM 764 CA ASP A 47 -4.416 -6.512 -1.330 1.00 0.00 C ATOM 765 C ASP A 47 -4.668 -7.589 -2.380 1.00 0.00 C ATOM 766 O ASP A 47 -5.570 -8.414 -2.237 1.00 0.00 O ATOM 767 CB ASP A 47 -5.294 -5.291 -1.611 1.00 0.00 C ATOM 768 CG ASP A 47 -5.561 -4.471 -0.364 1.00 0.00 C ATOM 769 OD1 ASP A 47 -4.729 -3.600 -0.038 1.00 0.00 O ATOM 770 OD2 ASP A 47 -6.602 -4.702 0.286 1.00 0.00 O ATOM 0 H ASP A 47 -2.835 -5.138 -1.456 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.673 -6.910 -0.349 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.809 -4.663 -2.359 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.242 -5.619 -2.037 1.00 0.00 H new ATOM 775 N GLU A 48 -3.854 -7.575 -3.431 1.00 0.00 N ATOM 776 CA GLU A 48 -3.974 -8.550 -4.505 1.00 0.00 C ATOM 777 C GLU A 48 -3.321 -9.871 -4.110 1.00 0.00 C ATOM 778 O GLU A 48 -3.958 -10.930 -4.154 1.00 0.00 O ATOM 779 CB GLU A 48 -3.335 -8.006 -5.785 1.00 0.00 C ATOM 780 CG GLU A 48 -3.706 -8.788 -7.032 1.00 0.00 C ATOM 781 CD GLU A 48 -3.029 -8.255 -8.280 1.00 0.00 C ATOM 782 OE1 GLU A 48 -1.822 -8.517 -8.459 1.00 0.00 O ATOM 783 OE2 GLU A 48 -3.706 -7.571 -9.075 1.00 0.00 O ATOM 0 H GLU A 48 -3.103 -6.897 -3.560 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.033 -8.732 -4.688 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.634 -6.966 -5.916 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.251 -8.014 -5.671 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.433 -9.834 -6.894 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.787 -8.756 -7.168 1.00 0.00 H new ATOM 790 N ILE A 49 -2.049 -9.812 -3.718 1.00 0.00 N ATOM 791 CA ILE A 49 -1.335 -11.015 -3.317 1.00 0.00 C ATOM 792 C ILE A 49 -2.037 -11.699 -2.150 1.00 0.00 C ATOM 793 O ILE A 49 -1.903 -12.902 -1.953 1.00 0.00 O ATOM 794 CB ILE A 49 0.146 -10.750 -2.962 1.00 0.00 C ATOM 795 CG1 ILE A 49 0.861 -12.076 -2.686 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.281 -9.815 -1.773 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.738 -13.082 -3.812 1.00 0.00 C ATOM 0 H ILE A 49 -1.500 -8.953 -3.671 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.343 -11.676 -4.184 1.00 0.00 H new ATOM 0 HB ILE A 49 0.614 -10.260 -3.815 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.917 -11.877 -2.502 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.456 -12.514 -1.774 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.337 -9.654 -1.555 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.192 -8.861 -2.005 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.205 -10.259 -0.904 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.269 -13.995 -3.544 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.314 -13.311 -3.982 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.170 -12.665 -4.722 1.00 0.00 H new ATOM 809 N LEU A 50 -2.808 -10.936 -1.386 1.00 0.00 N ATOM 810 CA LEU A 50 -3.545 -11.508 -0.271 1.00 0.00 C ATOM 811 C LEU A 50 -4.810 -12.178 -0.795 1.00 0.00 C ATOM 812 O LEU A 50 -5.256 -13.196 -0.265 1.00 0.00 O ATOM 813 CB LEU A 50 -3.892 -10.437 0.762 1.00 0.00 C ATOM 814 CG LEU A 50 -3.808 -10.900 2.215 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.362 -10.920 2.674 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.645 -10.000 3.111 1.00 0.00 C ATOM 0 H LEU A 50 -2.937 -9.933 -1.516 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.920 -12.252 0.223 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.221 -9.589 0.626 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.903 -10.078 0.567 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.207 -11.912 2.284 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.314 -11.252 3.711 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.791 -11.605 2.047 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.941 -9.918 2.594 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.573 -10.345 4.142 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.277 -8.976 3.044 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.686 -10.033 2.789 1.00 0.00 H new ATOM 828 N THR A 51 -5.374 -11.601 -1.856 1.00 0.00 N ATOM 829 CA THR A 51 -6.577 -12.144 -2.476 1.00 0.00 C ATOM 830 C THR A 51 -6.348 -13.583 -2.935 1.00 0.00 C ATOM 831 O THR A 51 -7.280 -14.388 -2.962 1.00 0.00 O ATOM 832 CB THR A 51 -7.001 -11.273 -3.663 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.446 -10.004 -3.220 1.00 0.00 O ATOM 834 CG2 THR A 51 -8.109 -11.882 -4.496 1.00 0.00 C ATOM 0 H THR A 51 -5.015 -10.757 -2.302 1.00 0.00 H new ATOM 0 HA THR A 51 -7.375 -12.143 -1.733 1.00 0.00 H new ATOM 0 HB THR A 51 -6.110 -11.187 -4.285 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.672 -9.431 -3.040 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.357 -11.211 -5.318 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.778 -12.840 -4.897 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.990 -12.035 -3.873 1.00 0.00 H new ATOM 842 N PHE A 52 -5.104 -13.910 -3.289 1.00 0.00 N ATOM 843 CA PHE A 52 -4.769 -15.260 -3.735 1.00 0.00 C ATOM 844 C PHE A 52 -4.542 -16.195 -2.539 1.00 0.00 C ATOM 845 O PHE A 52 -4.052 -17.312 -2.695 1.00 0.00 O ATOM 846 CB PHE A 52 -3.539 -15.222 -4.667 1.00 0.00 C ATOM 847 CG PHE A 52 -2.314 -15.939 -4.151 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.416 -15.285 -3.325 1.00 0.00 C ATOM 849 CD2 PHE A 52 -2.061 -17.256 -4.495 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.290 -15.927 -2.849 1.00 0.00 C ATOM 851 CE2 PHE A 52 -0.937 -17.907 -4.022 1.00 0.00 C ATOM 852 CZ PHE A 52 -0.050 -17.241 -3.198 1.00 0.00 C ATOM 0 H PHE A 52 -4.317 -13.261 -3.275 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.611 -15.660 -4.301 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.817 -15.658 -5.626 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.278 -14.180 -4.854 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.599 -14.257 -3.049 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.750 -17.781 -5.140 1.00 0.00 H new ATOM 0 HE1 PHE A 52 0.401 -15.403 -2.206 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.752 -18.935 -4.296 1.00 0.00 H new ATOM 0 HZ PHE A 52 0.829 -17.747 -2.828 1.00 0.00 H new