USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 13 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0255) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.272 X(o=-0.27,f=-0.29) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0167 USER MOD Single : A 44 THR OG1 : rot 76:sc= 0.707 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 83:sc= 0.51 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.482 4.753 1.056 1.00 0.00 N ATOM 146 CA LEU A 9 4.226 3.659 0.440 1.00 0.00 C ATOM 147 C LEU A 9 4.944 2.835 1.504 1.00 0.00 C ATOM 148 O LEU A 9 4.860 1.607 1.518 1.00 0.00 O ATOM 149 CB LEU A 9 5.236 4.225 -0.567 1.00 0.00 C ATOM 150 CG LEU A 9 6.400 3.305 -0.953 1.00 0.00 C ATOM 151 CD1 LEU A 9 7.503 3.392 0.085 1.00 0.00 C ATOM 152 CD2 LEU A 9 5.931 1.866 -1.125 1.00 0.00 C ATOM 0 HA LEU A 9 3.527 3.006 -0.083 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.698 4.495 -1.476 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.650 5.146 -0.156 1.00 0.00 H new ATOM 0 HG LEU A 9 6.796 3.640 -1.912 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.324 2.734 -0.200 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.865 4.418 0.146 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.114 3.086 1.056 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.778 1.237 -1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.502 1.509 -0.189 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.177 1.821 -1.911 1.00 0.00 H new ATOM 164 N LYS A 10 5.648 3.525 2.392 1.00 0.00 N ATOM 165 CA LYS A 10 6.382 2.871 3.465 1.00 0.00 C ATOM 166 C LYS A 10 5.444 2.060 4.346 1.00 0.00 C ATOM 167 O LYS A 10 5.819 1.011 4.866 1.00 0.00 O ATOM 168 CB LYS A 10 7.123 3.911 4.310 1.00 0.00 C ATOM 169 CG LYS A 10 8.344 4.497 3.625 1.00 0.00 C ATOM 170 CD LYS A 10 8.809 5.774 4.307 1.00 0.00 C ATOM 171 CE LYS A 10 9.501 6.708 3.329 1.00 0.00 C ATOM 172 NZ LYS A 10 9.411 8.132 3.761 1.00 0.00 N ATOM 0 H LYS A 10 5.726 4.542 2.389 1.00 0.00 H new ATOM 0 HA LYS A 10 7.108 2.193 3.016 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.436 4.719 4.561 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.430 3.451 5.249 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.152 3.765 3.632 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.111 4.705 2.581 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.954 6.282 4.753 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.492 5.526 5.120 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.549 6.423 3.234 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.051 6.599 2.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.895 8.737 3.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.412 8.412 3.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.863 8.242 4.691 1.00 0.00 H new ATOM 186 N GLN A 11 4.218 2.551 4.510 1.00 0.00 N ATOM 187 CA GLN A 11 3.226 1.870 5.333 1.00 0.00 C ATOM 188 C GLN A 11 2.440 0.853 4.514 1.00 0.00 C ATOM 189 O GLN A 11 2.095 -0.220 5.007 1.00 0.00 O ATOM 190 CB GLN A 11 2.271 2.887 5.961 1.00 0.00 C ATOM 191 CG GLN A 11 2.721 3.379 7.328 1.00 0.00 C ATOM 192 CD GLN A 11 3.114 4.842 7.322 1.00 0.00 C ATOM 193 OE1 GLN A 11 3.889 5.286 6.474 1.00 0.00 O ATOM 194 NE2 GLN A 11 2.581 5.600 8.270 1.00 0.00 N ATOM 0 H GLN A 11 3.889 3.417 4.084 1.00 0.00 H new ATOM 0 HA GLN A 11 3.752 1.338 6.125 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.171 3.741 5.291 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.283 2.437 6.053 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.917 3.226 8.048 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.568 2.781 7.664 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.943 5.190 8.952 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.809 6.593 8.317 1.00 0.00 H new ATOM 203 N ALA A 12 2.166 1.189 3.261 1.00 0.00 N ATOM 204 CA ALA A 12 1.430 0.290 2.384 1.00 0.00 C ATOM 205 C ALA A 12 2.147 -1.046 2.275 1.00 0.00 C ATOM 206 O ALA A 12 1.513 -2.100 2.221 1.00 0.00 O ATOM 207 CB ALA A 12 1.251 0.911 1.007 1.00 0.00 C ATOM 0 H ALA A 12 2.441 2.072 2.831 1.00 0.00 H new ATOM 0 HA ALA A 12 0.443 0.121 2.814 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.699 0.223 0.367 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.697 1.846 1.098 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.229 1.110 0.568 1.00 0.00 H new ATOM 213 N LYS A 13 3.474 -0.994 2.252 1.00 0.00 N ATOM 214 CA LYS A 13 4.274 -2.208 2.157 1.00 0.00 C ATOM 215 C LYS A 13 4.494 -2.821 3.538 1.00 0.00 C ATOM 216 O LYS A 13 4.470 -4.041 3.688 1.00 0.00 O ATOM 217 CB LYS A 13 5.603 -1.934 1.428 1.00 0.00 C ATOM 218 CG LYS A 13 6.797 -1.609 2.318 1.00 0.00 C ATOM 219 CD LYS A 13 7.144 -0.136 2.227 1.00 0.00 C ATOM 220 CE LYS A 13 8.512 0.160 2.825 1.00 0.00 C ATOM 221 NZ LYS A 13 9.421 0.806 1.838 1.00 0.00 N ATOM 0 H LYS A 13 4.015 -0.130 2.298 1.00 0.00 H new ATOM 0 HA LYS A 13 3.726 -2.938 1.562 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.851 -2.808 0.825 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.452 -1.104 0.738 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.570 -1.872 3.351 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.656 -2.210 2.018 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.128 0.177 1.183 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.386 0.449 2.747 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.396 0.810 3.692 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.962 -0.767 3.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.367 0.914 2.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.485 0.214 0.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.047 1.742 1.582 1.00 0.00 H new ATOM 235 N GLU A 14 4.680 -1.973 4.552 1.00 0.00 N ATOM 236 CA GLU A 14 4.874 -2.464 5.913 1.00 0.00 C ATOM 237 C GLU A 14 3.687 -3.339 6.303 1.00 0.00 C ATOM 238 O GLU A 14 3.854 -4.474 6.758 1.00 0.00 O ATOM 239 CB GLU A 14 5.054 -1.295 6.899 1.00 0.00 C ATOM 240 CG GLU A 14 3.782 -0.858 7.615 1.00 0.00 C ATOM 241 CD GLU A 14 4.034 0.238 8.631 1.00 0.00 C ATOM 242 OE1 GLU A 14 5.193 0.384 9.071 1.00 0.00 O ATOM 243 OE2 GLU A 14 3.071 0.951 8.988 1.00 0.00 O ATOM 0 H GLU A 14 4.700 -0.958 4.457 1.00 0.00 H new ATOM 0 HA GLU A 14 5.784 -3.062 5.955 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.795 -1.580 7.646 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.460 -0.441 6.357 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.057 -0.508 6.880 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.337 -1.718 8.116 1.00 0.00 H new ATOM 250 N GLU A 15 2.488 -2.814 6.074 1.00 0.00 N ATOM 251 CA GLU A 15 1.272 -3.554 6.351 1.00 0.00 C ATOM 252 C GLU A 15 1.212 -4.759 5.428 1.00 0.00 C ATOM 253 O GLU A 15 0.683 -5.813 5.786 1.00 0.00 O ATOM 254 CB GLU A 15 0.046 -2.666 6.131 1.00 0.00 C ATOM 255 CG GLU A 15 -1.256 -3.305 6.588 1.00 0.00 C ATOM 256 CD GLU A 15 -1.948 -2.507 7.676 1.00 0.00 C ATOM 257 OE1 GLU A 15 -1.254 -2.041 8.604 1.00 0.00 O ATOM 258 OE2 GLU A 15 -3.184 -2.348 7.599 1.00 0.00 O ATOM 0 H GLU A 15 2.337 -1.878 5.697 1.00 0.00 H new ATOM 0 HA GLU A 15 1.275 -3.882 7.390 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.187 -1.726 6.665 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.031 -2.422 5.071 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.926 -3.405 5.734 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.053 -4.311 6.954 1.00 0.00 H new ATOM 265 N ALA A 16 1.778 -4.589 4.234 1.00 0.00 N ATOM 266 CA ALA A 16 1.815 -5.651 3.250 1.00 0.00 C ATOM 267 C ALA A 16 2.669 -6.810 3.745 1.00 0.00 C ATOM 268 O ALA A 16 2.284 -7.973 3.622 1.00 0.00 O ATOM 269 CB ALA A 16 2.345 -5.126 1.926 1.00 0.00 C ATOM 0 H ALA A 16 2.217 -3.719 3.931 1.00 0.00 H new ATOM 0 HA ALA A 16 0.799 -6.016 3.097 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.367 -5.935 1.196 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.695 -4.329 1.564 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.353 -4.737 2.066 1.00 0.00 H new ATOM 275 N ILE A 17 3.824 -6.489 4.331 1.00 0.00 N ATOM 276 CA ILE A 17 4.708 -7.517 4.866 1.00 0.00 C ATOM 277 C ILE A 17 3.937 -8.366 5.863 1.00 0.00 C ATOM 278 O ILE A 17 3.945 -9.594 5.796 1.00 0.00 O ATOM 279 CB ILE A 17 5.950 -6.915 5.558 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.740 -6.037 4.583 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.840 -8.019 6.119 1.00 0.00 C ATOM 282 CD1 ILE A 17 7.085 -6.731 3.283 1.00 0.00 C ATOM 0 H ILE A 17 4.164 -5.534 4.445 1.00 0.00 H new ATOM 0 HA ILE A 17 5.058 -8.124 4.031 1.00 0.00 H new ATOM 0 HB ILE A 17 5.610 -6.292 6.385 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.160 -5.141 4.363 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.661 -5.711 5.066 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.710 -7.575 6.603 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.279 -8.604 6.848 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.168 -8.669 5.308 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.644 -6.048 2.643 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.692 -7.612 3.491 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.168 -7.033 2.777 1.00 0.00 H new ATOM 294 N LYS A 18 3.239 -7.689 6.768 1.00 0.00 N ATOM 295 CA LYS A 18 2.423 -8.363 7.766 1.00 0.00 C ATOM 296 C LYS A 18 1.340 -9.187 7.070 1.00 0.00 C ATOM 297 O LYS A 18 0.939 -10.246 7.554 1.00 0.00 O ATOM 298 CB LYS A 18 1.831 -7.330 8.743 1.00 0.00 C ATOM 299 CG LYS A 18 0.312 -7.237 8.741 1.00 0.00 C ATOM 300 CD LYS A 18 -0.204 -6.577 10.010 1.00 0.00 C ATOM 301 CE LYS A 18 -1.443 -5.740 9.739 1.00 0.00 C ATOM 302 NZ LYS A 18 -2.202 -5.450 10.986 1.00 0.00 N ATOM 0 H LYS A 18 3.223 -6.671 6.829 1.00 0.00 H new ATOM 0 HA LYS A 18 3.036 -9.049 8.351 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.163 -7.575 9.752 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.240 -6.349 8.502 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.018 -6.667 7.872 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.115 -8.235 8.649 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.436 -7.342 10.751 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.576 -5.946 10.436 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.151 -4.803 9.266 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.089 -6.265 9.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.039 -4.877 10.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.503 -6.343 11.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.595 -4.926 11.648 1.00 0.00 H new ATOM 316 N GLU A 19 0.881 -8.690 5.922 1.00 0.00 N ATOM 317 CA GLU A 19 -0.146 -9.371 5.139 1.00 0.00 C ATOM 318 C GLU A 19 0.378 -10.696 4.600 1.00 0.00 C ATOM 319 O GLU A 19 -0.245 -11.742 4.786 1.00 0.00 O ATOM 320 CB GLU A 19 -0.595 -8.473 3.979 1.00 0.00 C ATOM 321 CG GLU A 19 -2.050 -8.039 4.062 1.00 0.00 C ATOM 322 CD GLU A 19 -2.318 -7.125 5.243 1.00 0.00 C ATOM 323 OE1 GLU A 19 -2.160 -7.581 6.394 1.00 0.00 O ATOM 324 OE2 GLU A 19 -2.688 -5.955 5.015 1.00 0.00 O ATOM 0 H GLU A 19 1.207 -7.814 5.513 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.998 -9.577 5.787 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.038 -7.586 3.954 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.438 -9.004 3.040 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.326 -7.527 3.140 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.685 -8.922 4.138 1.00 0.00 H new ATOM 331 N LEU A 20 1.526 -10.648 3.933 1.00 0.00 N ATOM 332 CA LEU A 20 2.127 -11.850 3.371 1.00 0.00 C ATOM 333 C LEU A 20 2.728 -12.717 4.472 1.00 0.00 C ATOM 334 O LEU A 20 2.705 -13.944 4.389 1.00 0.00 O ATOM 335 CB LEU A 20 3.200 -11.484 2.341 1.00 0.00 C ATOM 336 CG LEU A 20 3.212 -12.348 1.075 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.514 -11.630 -0.073 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.640 -12.711 0.687 1.00 0.00 C ATOM 0 H LEU A 20 2.057 -9.793 3.769 1.00 0.00 H new ATOM 0 HA LEU A 20 1.343 -12.419 2.871 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.061 -10.443 2.050 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.178 -11.554 2.818 1.00 0.00 H new ATOM 0 HG LEU A 20 2.668 -13.269 1.286 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.534 -12.260 -0.962 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.480 -11.423 0.202 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.028 -10.692 -0.282 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.627 -13.324 -0.214 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.208 -11.800 0.498 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.107 -13.268 1.499 1.00 0.00 H new ATOM 350 N VAL A 21 3.252 -12.074 5.512 1.00 0.00 N ATOM 351 CA VAL A 21 3.840 -12.797 6.633 1.00 0.00 C ATOM 352 C VAL A 21 2.772 -13.607 7.353 1.00 0.00 C ATOM 353 O VAL A 21 3.048 -14.675 7.896 1.00 0.00 O ATOM 354 CB VAL A 21 4.531 -11.843 7.633 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.923 -12.577 8.909 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.752 -11.198 6.994 1.00 0.00 C ATOM 0 H VAL A 21 3.281 -11.058 5.601 1.00 0.00 H new ATOM 0 HA VAL A 21 4.599 -13.467 6.228 1.00 0.00 H new ATOM 0 HB VAL A 21 3.821 -11.060 7.899 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.407 -11.882 9.595 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.031 -12.989 9.380 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.612 -13.386 8.666 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.227 -10.529 7.711 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.459 -11.973 6.697 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.446 -10.630 6.116 1.00 0.00 H new ATOM 366 N ASP A 22 1.548 -13.095 7.341 1.00 0.00 N ATOM 367 CA ASP A 22 0.442 -13.782 7.985 1.00 0.00 C ATOM 368 C ASP A 22 -0.220 -14.749 7.009 1.00 0.00 C ATOM 369 O ASP A 22 -0.680 -15.821 7.401 1.00 0.00 O ATOM 370 CB ASP A 22 -0.582 -12.778 8.523 1.00 0.00 C ATOM 371 CG ASP A 22 -1.738 -13.454 9.234 1.00 0.00 C ATOM 372 OD1 ASP A 22 -2.588 -14.056 8.545 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.792 -13.380 10.479 1.00 0.00 O ATOM 0 H ASP A 22 1.299 -12.212 6.895 1.00 0.00 H new ATOM 0 HA ASP A 22 0.835 -14.351 8.828 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.087 -12.092 9.211 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.967 -12.179 7.698 1.00 0.00 H new ATOM 378 N ALA A 23 -0.258 -14.367 5.734 1.00 0.00 N ATOM 379 CA ALA A 23 -0.856 -15.213 4.708 1.00 0.00 C ATOM 380 C ALA A 23 0.117 -16.302 4.248 1.00 0.00 C ATOM 381 O ALA A 23 -0.285 -17.279 3.617 1.00 0.00 O ATOM 382 CB ALA A 23 -1.304 -14.369 3.525 1.00 0.00 C ATOM 0 H ALA A 23 0.116 -13.483 5.390 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.727 -15.704 5.142 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.749 -15.013 2.766 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.041 -13.638 3.858 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.444 -13.850 3.102 1.00 0.00 H new ATOM 388 N GLY A 24 1.396 -16.130 4.585 1.00 0.00 N ATOM 389 CA GLY A 24 2.418 -17.102 4.219 1.00 0.00 C ATOM 390 C GLY A 24 2.276 -17.640 2.804 1.00 0.00 C ATOM 391 O GLY A 24 1.725 -18.720 2.600 1.00 0.00 O ATOM 0 H GLY A 24 1.745 -15.328 5.109 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.400 -16.640 4.325 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.381 -17.936 4.920 1.00 0.00 H new ATOM 395 N ILE A 25 2.784 -16.892 1.825 1.00 0.00 N ATOM 396 CA ILE A 25 2.717 -17.316 0.426 1.00 0.00 C ATOM 397 C ILE A 25 3.953 -16.849 -0.346 1.00 0.00 C ATOM 398 O ILE A 25 4.969 -16.496 0.253 1.00 0.00 O ATOM 399 CB ILE A 25 1.439 -16.802 -0.288 1.00 0.00 C ATOM 400 CG1 ILE A 25 0.433 -16.222 0.711 1.00 0.00 C ATOM 401 CG2 ILE A 25 0.794 -17.929 -1.082 1.00 0.00 C ATOM 402 CD1 ILE A 25 0.758 -14.811 1.145 1.00 0.00 C ATOM 0 H ILE A 25 3.244 -15.994 1.973 1.00 0.00 H new ATOM 0 HA ILE A 25 2.682 -18.405 0.436 1.00 0.00 H new ATOM 0 HB ILE A 25 1.735 -16.004 -0.968 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.561 -16.236 0.263 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.395 -16.864 1.591 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.102 -17.557 -1.579 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.497 -18.297 -1.829 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.524 -18.741 -0.407 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.004 -14.465 1.852 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.738 -14.794 1.622 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.767 -14.155 0.274 1.00 0.00 H new ATOM 414 N ALA A 26 3.865 -16.863 -1.679 1.00 0.00 N ATOM 415 CA ALA A 26 4.978 -16.453 -2.535 1.00 0.00 C ATOM 416 C ALA A 26 5.643 -15.181 -2.029 1.00 0.00 C ATOM 417 O ALA A 26 5.201 -14.073 -2.337 1.00 0.00 O ATOM 418 CB ALA A 26 4.504 -16.256 -3.968 1.00 0.00 C ATOM 0 H ALA A 26 3.031 -17.155 -2.189 1.00 0.00 H new ATOM 0 HA ALA A 26 5.719 -17.252 -2.507 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.345 -15.951 -4.591 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.092 -17.191 -4.347 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.735 -15.484 -3.994 1.00 0.00 H new ATOM 424 N GLU A 27 6.717 -15.342 -1.260 1.00 0.00 N ATOM 425 CA GLU A 27 7.448 -14.201 -0.725 1.00 0.00 C ATOM 426 C GLU A 27 7.815 -13.228 -1.842 1.00 0.00 C ATOM 427 O GLU A 27 7.974 -12.031 -1.611 1.00 0.00 O ATOM 428 CB GLU A 27 8.710 -14.669 0.007 1.00 0.00 C ATOM 429 CG GLU A 27 8.776 -14.217 1.457 1.00 0.00 C ATOM 430 CD GLU A 27 9.216 -15.326 2.393 1.00 0.00 C ATOM 431 OE1 GLU A 27 10.439 -15.549 2.517 1.00 0.00 O ATOM 432 OE2 GLU A 27 8.338 -15.969 3.006 1.00 0.00 O ATOM 0 H GLU A 27 7.098 -16.250 -0.995 1.00 0.00 H new ATOM 0 HA GLU A 27 6.804 -13.684 -0.013 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.758 -15.757 -0.028 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.586 -14.294 -0.522 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.468 -13.379 1.542 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.796 -13.853 1.766 1.00 0.00 H new ATOM 439 N LYS A 28 7.934 -13.754 -3.058 1.00 0.00 N ATOM 440 CA LYS A 28 8.263 -12.939 -4.228 1.00 0.00 C ATOM 441 C LYS A 28 7.400 -11.675 -4.255 1.00 0.00 C ATOM 442 O LYS A 28 7.896 -10.563 -4.476 1.00 0.00 O ATOM 443 CB LYS A 28 8.059 -13.770 -5.508 1.00 0.00 C ATOM 444 CG LYS A 28 7.828 -12.953 -6.774 1.00 0.00 C ATOM 445 CD LYS A 28 9.014 -13.042 -7.720 1.00 0.00 C ATOM 446 CE LYS A 28 8.979 -11.937 -8.764 1.00 0.00 C ATOM 447 NZ LYS A 28 8.324 -12.385 -10.024 1.00 0.00 N ATOM 0 H LYS A 28 7.807 -14.745 -3.261 1.00 0.00 H new ATOM 0 HA LYS A 28 9.307 -12.632 -4.172 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.934 -14.403 -5.656 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.207 -14.434 -5.361 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.931 -13.310 -7.280 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.651 -11.911 -6.508 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.941 -12.976 -7.150 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.013 -14.013 -8.216 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.445 -11.076 -8.363 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.996 -11.609 -8.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.320 -11.603 -10.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.848 -13.191 -10.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.345 -12.674 -9.823 1.00 0.00 H new ATOM 461 N TYR A 29 6.107 -11.852 -4.015 1.00 0.00 N ATOM 462 CA TYR A 29 5.188 -10.727 -4.004 1.00 0.00 C ATOM 463 C TYR A 29 5.567 -9.759 -2.889 1.00 0.00 C ATOM 464 O TYR A 29 5.389 -8.544 -3.009 1.00 0.00 O ATOM 465 CB TYR A 29 3.749 -11.208 -3.844 1.00 0.00 C ATOM 466 CG TYR A 29 3.004 -11.311 -5.156 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.067 -12.470 -5.924 1.00 0.00 C ATOM 468 CD2 TYR A 29 2.235 -10.254 -5.627 1.00 0.00 C ATOM 469 CE1 TYR A 29 2.388 -12.568 -7.124 1.00 0.00 C ATOM 470 CE2 TYR A 29 1.552 -10.347 -6.826 1.00 0.00 C ATOM 471 CZ TYR A 29 1.632 -11.505 -7.570 1.00 0.00 C ATOM 472 OH TYR A 29 0.953 -11.600 -8.763 1.00 0.00 O ATOM 0 H TYR A 29 5.676 -12.757 -3.827 1.00 0.00 H new ATOM 0 HA TYR A 29 5.259 -10.204 -4.958 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.751 -12.183 -3.358 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.216 -10.524 -3.184 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.656 -13.306 -5.577 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.170 -9.345 -5.047 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.449 -13.473 -7.710 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.959 -9.516 -7.178 1.00 0.00 H new ATOM 0 HH TYR A 29 0.468 -10.765 -8.931 1.00 0.00 H new ATOM 482 N ILE A 30 6.125 -10.305 -1.813 1.00 0.00 N ATOM 483 CA ILE A 30 6.565 -9.491 -0.696 1.00 0.00 C ATOM 484 C ILE A 30 7.651 -8.525 -1.162 1.00 0.00 C ATOM 485 O ILE A 30 7.834 -7.453 -0.589 1.00 0.00 O ATOM 486 CB ILE A 30 7.081 -10.362 0.480 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.547 -9.825 1.808 1.00 0.00 C ATOM 488 CG2 ILE A 30 8.606 -10.429 0.509 1.00 0.00 C ATOM 489 CD1 ILE A 30 6.947 -10.661 3.004 1.00 0.00 C ATOM 0 H ILE A 30 6.281 -11.306 -1.695 1.00 0.00 H new ATOM 0 HA ILE A 30 5.709 -8.925 -0.329 1.00 0.00 H new ATOM 0 HB ILE A 30 6.711 -11.376 0.328 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.908 -8.806 1.950 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.459 -9.774 1.759 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.927 -11.048 1.347 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.969 -10.863 -0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 30 9.012 -9.424 0.624 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.533 -10.220 3.911 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.563 -11.674 2.885 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.034 -10.692 3.079 1.00 0.00 H new ATOM 501 N LYS A 31 8.366 -8.918 -2.216 1.00 0.00 N ATOM 502 CA LYS A 31 9.427 -8.091 -2.769 1.00 0.00 C ATOM 503 C LYS A 31 8.846 -6.939 -3.580 1.00 0.00 C ATOM 504 O LYS A 31 9.374 -5.828 -3.546 1.00 0.00 O ATOM 505 CB LYS A 31 10.375 -8.926 -3.637 1.00 0.00 C ATOM 506 CG LYS A 31 11.472 -8.106 -4.301 1.00 0.00 C ATOM 507 CD LYS A 31 12.793 -8.235 -3.559 1.00 0.00 C ATOM 508 CE LYS A 31 13.745 -9.184 -4.270 1.00 0.00 C ATOM 509 NZ LYS A 31 13.233 -10.581 -4.281 1.00 0.00 N ATOM 0 H LYS A 31 8.226 -9.805 -2.701 1.00 0.00 H new ATOM 0 HA LYS A 31 9.997 -7.677 -1.937 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.833 -9.699 -3.020 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.796 -9.435 -4.408 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.600 -8.435 -5.332 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.174 -7.058 -4.335 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.257 -7.253 -3.469 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.609 -8.595 -2.547 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.897 -8.845 -5.295 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.718 -9.158 -3.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.911 -11.195 -4.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.112 -10.914 -3.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.317 -10.611 -4.773 1.00 0.00 H new ATOM 523 N LEU A 32 7.752 -7.192 -4.306 1.00 0.00 N ATOM 524 CA LEU A 32 7.133 -6.126 -5.100 1.00 0.00 C ATOM 525 C LEU A 32 6.691 -4.989 -4.189 1.00 0.00 C ATOM 526 O LEU A 32 6.720 -3.820 -4.574 1.00 0.00 O ATOM 527 CB LEU A 32 5.933 -6.617 -5.928 1.00 0.00 C ATOM 528 CG LEU A 32 5.745 -8.127 -6.002 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.472 -8.473 -6.757 1.00 0.00 C ATOM 530 CD2 LEU A 32 6.952 -8.788 -6.652 1.00 0.00 C ATOM 0 H LEU A 32 7.288 -8.099 -4.361 1.00 0.00 H new ATOM 0 HA LEU A 32 7.890 -5.776 -5.802 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.026 -6.178 -5.512 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.036 -6.234 -6.943 1.00 0.00 H new ATOM 0 HG LEU A 32 5.653 -8.509 -4.985 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.357 -9.556 -6.798 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.615 -8.036 -6.245 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.530 -8.075 -7.770 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.797 -9.866 -6.695 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.080 -8.399 -7.662 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.845 -8.573 -6.065 1.00 0.00 H new ATOM 542 N ILE A 33 6.291 -5.347 -2.973 1.00 0.00 N ATOM 543 CA ILE A 33 5.852 -4.360 -1.992 1.00 0.00 C ATOM 544 C ILE A 33 7.014 -3.903 -1.124 1.00 0.00 C ATOM 545 O ILE A 33 7.208 -2.708 -0.901 1.00 0.00 O ATOM 546 CB ILE A 33 4.748 -4.905 -1.069 1.00 0.00 C ATOM 547 CG1 ILE A 33 5.042 -6.354 -0.684 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.385 -4.781 -1.731 1.00 0.00 C ATOM 549 CD1 ILE A 33 4.009 -6.950 0.230 1.00 0.00 C ATOM 0 H ILE A 33 6.262 -6.312 -2.643 1.00 0.00 H new ATOM 0 HA ILE A 33 5.453 -3.522 -2.564 1.00 0.00 H new ATOM 0 HB ILE A 33 4.732 -4.308 -0.157 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.106 -6.957 -1.590 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.017 -6.403 -0.199 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.619 -5.172 -1.062 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.179 -3.732 -1.946 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.379 -5.350 -2.661 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.280 -7.980 0.463 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.961 -6.370 1.152 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.036 -6.933 -0.261 1.00 0.00 H new ATOM 561 N ALA A 34 7.784 -4.867 -0.629 1.00 0.00 N ATOM 562 CA ALA A 34 8.923 -4.571 0.224 1.00 0.00 C ATOM 563 C ALA A 34 9.926 -3.675 -0.495 1.00 0.00 C ATOM 564 O ALA A 34 10.642 -2.897 0.135 1.00 0.00 O ATOM 565 CB ALA A 34 9.595 -5.858 0.679 1.00 0.00 C ATOM 0 H ALA A 34 7.637 -5.861 -0.806 1.00 0.00 H new ATOM 0 HA ALA A 34 8.558 -4.037 1.101 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.446 -5.618 1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.881 -6.463 1.238 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.940 -6.416 -0.192 1.00 0.00 H new ATOM 571 N ASN A 35 9.974 -3.796 -1.819 1.00 0.00 N ATOM 572 CA ASN A 35 10.893 -3.001 -2.625 1.00 0.00 C ATOM 573 C ASN A 35 10.290 -1.638 -2.972 1.00 0.00 C ATOM 574 O ASN A 35 10.990 -0.750 -3.459 1.00 0.00 O ATOM 575 CB ASN A 35 11.270 -3.766 -3.897 1.00 0.00 C ATOM 576 CG ASN A 35 12.118 -2.940 -4.847 1.00 0.00 C ATOM 577 OD1 ASN A 35 11.608 -2.341 -5.792 1.00 0.00 O ATOM 578 ND2 ASN A 35 13.423 -2.906 -4.596 1.00 0.00 N ATOM 0 H ASN A 35 9.388 -4.436 -2.355 1.00 0.00 H new ATOM 0 HA ASN A 35 11.795 -2.822 -2.040 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.813 -4.671 -3.624 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.361 -4.082 -4.409 1.00 0.00 H new ATOM 0 HD21 ASN A 35 14.044 -2.367 -5.199 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.803 -3.419 -3.800 1.00 0.00 H new ATOM 585 N ALA A 36 8.992 -1.472 -2.714 1.00 0.00 N ATOM 586 CA ALA A 36 8.316 -0.208 -2.998 1.00 0.00 C ATOM 587 C ALA A 36 8.463 0.176 -4.476 1.00 0.00 C ATOM 588 O ALA A 36 8.402 -0.690 -5.349 1.00 0.00 O ATOM 589 CB ALA A 36 8.868 0.883 -2.087 1.00 0.00 C ATOM 0 H ALA A 36 8.392 -2.192 -2.312 1.00 0.00 H new ATOM 0 HA ALA A 36 7.251 -0.325 -2.799 1.00 0.00 H new ATOM 0 HB1 ALA A 36 8.363 1.825 -2.300 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.699 0.608 -1.046 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.938 0.997 -2.263 1.00 0.00 H new ATOM 595 N LYS A 37 8.655 1.476 -4.749 1.00 0.00 N ATOM 596 CA LYS A 37 8.812 1.983 -6.119 1.00 0.00 C ATOM 597 C LYS A 37 7.462 2.351 -6.734 1.00 0.00 C ATOM 598 O LYS A 37 7.398 3.138 -7.678 1.00 0.00 O ATOM 599 CB LYS A 37 9.538 0.968 -7.010 1.00 0.00 C ATOM 600 CG LYS A 37 10.520 1.605 -7.981 1.00 0.00 C ATOM 601 CD LYS A 37 9.802 2.332 -9.108 1.00 0.00 C ATOM 602 CE LYS A 37 9.922 3.841 -8.964 1.00 0.00 C ATOM 603 NZ LYS A 37 10.987 4.399 -9.842 1.00 0.00 N ATOM 0 H LYS A 37 8.705 2.199 -4.032 1.00 0.00 H new ATOM 0 HA LYS A 37 9.420 2.885 -6.059 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.073 0.259 -6.378 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.800 0.398 -7.574 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.160 2.306 -7.445 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.170 0.836 -8.399 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.220 2.023 -10.066 1.00 0.00 H new ATOM 0 HD3 LYS A 37 8.750 2.049 -9.113 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.968 4.306 -9.210 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.140 4.091 -7.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.037 5.430 -9.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.902 3.974 -9.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.767 4.183 -10.835 1.00 0.00 H new ATOM 617 N THR A 38 6.386 1.787 -6.194 1.00 0.00 N ATOM 618 CA THR A 38 5.045 2.067 -6.695 1.00 0.00 C ATOM 619 C THR A 38 4.041 2.099 -5.548 1.00 0.00 C ATOM 620 O THR A 38 3.298 1.144 -5.339 1.00 0.00 O ATOM 621 CB THR A 38 4.631 1.015 -7.725 1.00 0.00 C ATOM 622 OG1 THR A 38 5.671 0.792 -8.661 1.00 0.00 O ATOM 623 CG2 THR A 38 3.389 1.395 -8.501 1.00 0.00 C ATOM 0 H THR A 38 6.416 1.134 -5.411 1.00 0.00 H new ATOM 0 HA THR A 38 5.056 3.045 -7.176 1.00 0.00 H new ATOM 0 HB THR A 38 4.419 0.114 -7.149 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.387 0.115 -9.310 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.150 0.606 -9.214 1.00 0.00 H new ATOM 0 HG22 THR A 38 2.555 1.526 -7.812 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.566 2.327 -9.037 1.00 0.00 H new ATOM 631 N VAL A 39 4.030 3.208 -4.806 1.00 0.00 N ATOM 632 CA VAL A 39 3.118 3.375 -3.669 1.00 0.00 C ATOM 633 C VAL A 39 1.736 2.790 -3.962 1.00 0.00 C ATOM 634 O VAL A 39 1.186 2.032 -3.158 1.00 0.00 O ATOM 635 CB VAL A 39 2.970 4.861 -3.282 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.342 5.657 -4.416 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.153 5.001 -2.005 1.00 0.00 C ATOM 0 H VAL A 39 4.643 4.006 -4.971 1.00 0.00 H new ATOM 0 HA VAL A 39 3.559 2.830 -2.834 1.00 0.00 H new ATOM 0 HB VAL A 39 3.965 5.267 -3.098 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.248 6.702 -4.119 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.973 5.587 -5.302 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.355 5.254 -4.640 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.059 6.056 -1.747 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.161 4.575 -2.159 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.653 4.472 -1.193 1.00 0.00 H new ATOM 647 N GLU A 40 1.185 3.135 -5.123 1.00 0.00 N ATOM 648 CA GLU A 40 -0.124 2.633 -5.516 1.00 0.00 C ATOM 649 C GLU A 40 -0.093 1.112 -5.623 1.00 0.00 C ATOM 650 O GLU A 40 -0.911 0.423 -5.012 1.00 0.00 O ATOM 651 CB GLU A 40 -0.574 3.280 -6.838 1.00 0.00 C ATOM 652 CG GLU A 40 -1.358 2.356 -7.761 1.00 0.00 C ATOM 653 CD GLU A 40 -2.213 3.106 -8.752 1.00 0.00 C ATOM 654 OE1 GLU A 40 -1.662 3.945 -9.501 1.00 0.00 O ATOM 655 OE2 GLU A 40 -3.441 2.873 -8.784 1.00 0.00 O ATOM 0 H GLU A 40 1.623 3.756 -5.803 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.852 2.903 -4.751 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.188 4.151 -6.610 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.307 3.641 -7.369 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.662 1.714 -8.301 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.993 1.704 -7.161 1.00 0.00 H new ATOM 662 N GLY A 41 0.859 0.589 -6.389 1.00 0.00 N ATOM 663 CA GLY A 41 0.974 -0.847 -6.534 1.00 0.00 C ATOM 664 C GLY A 41 1.262 -1.533 -5.215 1.00 0.00 C ATOM 665 O GLY A 41 0.734 -2.605 -4.942 1.00 0.00 O ATOM 0 H GLY A 41 1.549 1.132 -6.909 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.049 -1.243 -6.954 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.770 -1.077 -7.243 1.00 0.00 H new ATOM 669 N VAL A 42 2.094 -0.908 -4.386 1.00 0.00 N ATOM 670 CA VAL A 42 2.433 -1.467 -3.085 1.00 0.00 C ATOM 671 C VAL A 42 1.171 -1.880 -2.336 1.00 0.00 C ATOM 672 O VAL A 42 1.098 -2.974 -1.772 1.00 0.00 O ATOM 673 CB VAL A 42 3.225 -0.459 -2.237 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.727 -1.111 -0.960 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.386 0.112 -3.041 1.00 0.00 C ATOM 0 H VAL A 42 2.544 -0.016 -4.593 1.00 0.00 H new ATOM 0 HA VAL A 42 3.056 -2.345 -3.256 1.00 0.00 H new ATOM 0 HB VAL A 42 2.560 0.359 -1.962 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.285 -0.381 -0.374 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.879 -1.472 -0.378 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.378 -1.949 -1.211 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.938 0.824 -2.428 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.051 -0.697 -3.345 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.001 0.618 -3.927 1.00 0.00 H new ATOM 685 N TRP A 43 0.166 -1.004 -2.349 1.00 0.00 N ATOM 686 CA TRP A 43 -1.092 -1.302 -1.678 1.00 0.00 C ATOM 687 C TRP A 43 -1.957 -2.234 -2.524 1.00 0.00 C ATOM 688 O TRP A 43 -2.792 -2.964 -1.992 1.00 0.00 O ATOM 689 CB TRP A 43 -1.858 -0.014 -1.335 1.00 0.00 C ATOM 690 CG TRP A 43 -2.492 0.686 -2.507 1.00 0.00 C ATOM 691 CD1 TRP A 43 -3.344 0.151 -3.436 1.00 0.00 C ATOM 692 CD2 TRP A 43 -2.341 2.068 -2.858 1.00 0.00 C ATOM 693 NE1 TRP A 43 -3.718 1.111 -4.343 1.00 0.00 N ATOM 694 CE2 TRP A 43 -3.118 2.296 -4.010 1.00 0.00 C ATOM 695 CE3 TRP A 43 -1.622 3.134 -2.309 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -3.192 3.539 -4.620 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -1.698 4.373 -2.917 1.00 0.00 C ATOM 698 CH2 TRP A 43 -2.480 4.567 -4.061 1.00 0.00 C ATOM 0 H TRP A 43 0.200 -0.095 -2.811 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.855 -1.812 -0.744 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.637 -0.255 -0.612 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.172 0.678 -0.846 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -3.674 -0.877 -3.453 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.342 0.965 -5.137 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.018 2.992 -1.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.791 3.691 -5.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.146 5.204 -2.503 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -2.523 5.547 -4.512 1.00 0.00 H new ATOM 709 N THR A 44 -1.757 -2.210 -3.842 1.00 0.00 N ATOM 710 CA THR A 44 -2.535 -3.065 -4.734 1.00 0.00 C ATOM 711 C THR A 44 -1.993 -4.489 -4.730 1.00 0.00 C ATOM 712 O THR A 44 -2.748 -5.452 -4.598 1.00 0.00 O ATOM 713 CB THR A 44 -2.525 -2.503 -6.158 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.509 -1.088 -6.140 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.721 -2.937 -6.978 1.00 0.00 C ATOM 0 H THR A 44 -1.072 -1.616 -4.309 1.00 0.00 H new ATOM 0 HA THR A 44 -3.562 -3.086 -4.371 1.00 0.00 H new ATOM 0 HB THR A 44 -1.621 -2.901 -6.620 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.610 -0.774 -5.910 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.654 -2.505 -7.976 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.735 -4.024 -7.053 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.636 -2.595 -6.496 1.00 0.00 H new ATOM 723 N LEU A 45 -0.680 -4.611 -4.866 1.00 0.00 N ATOM 724 CA LEU A 45 -0.028 -5.911 -4.869 1.00 0.00 C ATOM 725 C LEU A 45 -0.271 -6.618 -3.545 1.00 0.00 C ATOM 726 O LEU A 45 -0.394 -7.839 -3.495 1.00 0.00 O ATOM 727 CB LEU A 45 1.476 -5.754 -5.110 1.00 0.00 C ATOM 728 CG LEU A 45 1.886 -5.609 -6.577 1.00 0.00 C ATOM 729 CD1 LEU A 45 1.428 -6.811 -7.386 1.00 0.00 C ATOM 730 CD2 LEU A 45 1.333 -4.319 -7.164 1.00 0.00 C ATOM 0 H LEU A 45 -0.044 -3.821 -4.976 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.450 -6.510 -5.676 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.827 -4.879 -4.563 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.988 -6.619 -4.689 1.00 0.00 H new ATOM 0 HG LEU A 45 2.974 -5.565 -6.624 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.730 -6.686 -8.426 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.882 -7.716 -6.982 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.343 -6.894 -7.331 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.636 -4.235 -8.208 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.245 -4.328 -7.102 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.722 -3.468 -6.604 1.00 0.00 H new ATOM 741 N LYS A 46 -0.349 -5.832 -2.475 1.00 0.00 N ATOM 742 CA LYS A 46 -0.591 -6.373 -1.145 1.00 0.00 C ATOM 743 C LYS A 46 -2.003 -6.944 -1.052 1.00 0.00 C ATOM 744 O LYS A 46 -2.192 -8.129 -0.779 1.00 0.00 O ATOM 745 CB LYS A 46 -0.393 -5.278 -0.092 1.00 0.00 C ATOM 746 CG LYS A 46 -0.988 -5.612 1.269 1.00 0.00 C ATOM 747 CD LYS A 46 -0.920 -4.424 2.215 1.00 0.00 C ATOM 748 CE LYS A 46 -1.771 -3.266 1.717 1.00 0.00 C ATOM 749 NZ LYS A 46 -2.351 -2.481 2.840 1.00 0.00 N ATOM 0 H LYS A 46 -0.248 -4.817 -2.505 1.00 0.00 H new ATOM 0 HA LYS A 46 0.121 -7.177 -0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.674 -5.090 0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.841 -4.353 -0.456 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.026 -5.922 1.147 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.452 -6.456 1.704 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.259 -4.727 3.206 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.115 -4.098 2.318 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.163 -2.611 1.092 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.575 -3.650 1.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.924 -1.701 2.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.951 -3.099 3.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.584 -2.093 3.425 1.00 0.00 H new ATOM 763 N ASP A 47 -2.993 -6.090 -1.282 1.00 0.00 N ATOM 764 CA ASP A 47 -4.386 -6.512 -1.226 1.00 0.00 C ATOM 765 C ASP A 47 -4.644 -7.620 -2.241 1.00 0.00 C ATOM 766 O ASP A 47 -5.464 -8.510 -2.017 1.00 0.00 O ATOM 767 CB ASP A 47 -5.314 -5.325 -1.495 1.00 0.00 C ATOM 768 CG ASP A 47 -6.186 -4.990 -0.301 1.00 0.00 C ATOM 769 OD1 ASP A 47 -5.725 -5.185 0.844 1.00 0.00 O ATOM 770 OD2 ASP A 47 -7.330 -4.533 -0.510 1.00 0.00 O ATOM 0 H ASP A 47 -2.857 -5.105 -1.508 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.591 -6.896 -0.227 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.716 -4.453 -1.761 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.948 -5.550 -2.353 1.00 0.00 H new ATOM 775 N GLU A 48 -3.928 -7.557 -3.358 1.00 0.00 N ATOM 776 CA GLU A 48 -4.067 -8.550 -4.414 1.00 0.00 C ATOM 777 C GLU A 48 -3.362 -9.851 -4.037 1.00 0.00 C ATOM 778 O GLU A 48 -3.958 -10.929 -4.099 1.00 0.00 O ATOM 779 CB GLU A 48 -3.500 -8.010 -5.729 1.00 0.00 C ATOM 780 CG GLU A 48 -3.963 -8.782 -6.953 1.00 0.00 C ATOM 781 CD GLU A 48 -4.309 -7.874 -8.118 1.00 0.00 C ATOM 782 OE1 GLU A 48 -3.552 -6.912 -8.366 1.00 0.00 O ATOM 783 OE2 GLU A 48 -5.336 -8.125 -8.782 1.00 0.00 O ATOM 0 H GLU A 48 -3.244 -6.826 -3.555 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.129 -8.759 -4.543 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.790 -6.965 -5.838 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.411 -8.036 -5.684 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.180 -9.476 -7.258 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.836 -9.381 -6.692 1.00 0.00 H new ATOM 790 N ILE A 49 -2.092 -9.751 -3.648 1.00 0.00 N ATOM 791 CA ILE A 49 -1.335 -10.935 -3.273 1.00 0.00 C ATOM 792 C ILE A 49 -1.982 -11.658 -2.102 1.00 0.00 C ATOM 793 O ILE A 49 -1.786 -12.854 -1.928 1.00 0.00 O ATOM 794 CB ILE A 49 0.144 -10.642 -2.944 1.00 0.00 C ATOM 795 CG1 ILE A 49 0.879 -11.967 -2.736 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.285 -9.753 -1.719 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.785 -12.897 -3.929 1.00 0.00 C ATOM 0 H ILE A 49 -1.575 -8.874 -3.586 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.350 -11.577 -4.154 1.00 0.00 H new ATOM 0 HB ILE A 49 0.586 -10.101 -3.781 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.929 -11.763 -2.525 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.469 -12.469 -1.860 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.341 -9.571 -1.521 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.220 -8.804 -1.898 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.165 -10.246 -0.858 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.327 -13.818 -3.716 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.261 -13.129 -4.128 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.221 -12.413 -4.803 1.00 0.00 H new ATOM 809 N LEU A 50 -2.762 -10.943 -1.307 1.00 0.00 N ATOM 810 CA LEU A 50 -3.438 -11.565 -0.181 1.00 0.00 C ATOM 811 C LEU A 50 -4.678 -12.297 -0.677 1.00 0.00 C ATOM 812 O LEU A 50 -5.045 -13.351 -0.159 1.00 0.00 O ATOM 813 CB LEU A 50 -3.818 -10.525 0.874 1.00 0.00 C ATOM 814 CG LEU A 50 -3.801 -11.036 2.313 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.385 -11.018 2.856 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.723 -10.201 3.187 1.00 0.00 C ATOM 0 H LEU A 50 -2.941 -9.945 -1.418 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.759 -12.278 0.286 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.133 -9.681 0.795 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.816 -10.148 0.649 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.164 -12.064 2.324 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.384 -11.384 3.883 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.752 -11.658 2.242 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.000 -9.999 2.834 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.698 -10.580 4.209 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.392 -9.163 3.177 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.741 -10.261 2.803 1.00 0.00 H new ATOM 828 N THR A 51 -5.312 -11.726 -1.699 1.00 0.00 N ATOM 829 CA THR A 51 -6.509 -12.316 -2.289 1.00 0.00 C ATOM 830 C THR A 51 -6.201 -13.639 -3.001 1.00 0.00 C ATOM 831 O THR A 51 -7.112 -14.419 -3.275 1.00 0.00 O ATOM 832 CB THR A 51 -7.149 -11.326 -3.270 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.787 -10.273 -2.571 1.00 0.00 O ATOM 834 CG2 THR A 51 -8.178 -11.955 -4.188 1.00 0.00 C ATOM 0 H THR A 51 -5.015 -10.853 -2.136 1.00 0.00 H new ATOM 0 HA THR A 51 -7.207 -12.532 -1.480 1.00 0.00 H new ATOM 0 HB THR A 51 -6.324 -10.959 -3.881 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.125 -9.592 -2.331 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.586 -11.194 -4.853 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.706 -12.739 -4.781 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.982 -12.386 -3.592 1.00 0.00 H new ATOM 842 N PHE A 52 -4.925 -13.899 -3.302 1.00 0.00 N ATOM 843 CA PHE A 52 -4.553 -15.140 -3.980 1.00 0.00 C ATOM 844 C PHE A 52 -4.297 -16.261 -2.973 1.00 0.00 C ATOM 845 O PHE A 52 -3.467 -17.143 -3.190 1.00 0.00 O ATOM 846 CB PHE A 52 -3.341 -14.902 -4.911 1.00 0.00 C ATOM 847 CG PHE A 52 -1.996 -15.326 -4.372 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.675 -15.165 -3.035 1.00 0.00 C ATOM 849 CD2 PHE A 52 -1.045 -15.872 -5.220 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.436 -15.538 -2.552 1.00 0.00 C ATOM 851 CE2 PHE A 52 0.197 -16.247 -4.745 1.00 0.00 C ATOM 852 CZ PHE A 52 0.502 -16.078 -3.410 1.00 0.00 C ATOM 0 H PHE A 52 -4.145 -13.277 -3.090 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.387 -15.462 -4.603 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.518 -15.432 -5.847 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.295 -13.839 -5.150 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.404 -14.742 -2.360 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.278 -16.006 -6.266 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.201 -15.408 -1.506 1.00 0.00 H new ATOM 0 HE2 PHE A 52 0.928 -16.672 -5.417 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.473 -16.368 -3.036 1.00 0.00 H new