USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 328 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 37 GLN : amide:sc= 0.451 K(o=0.49,f=-1.3) USER MOD Set 1.2: A 44 HIS : no HE2:sc= 0.037 K(o=0.49,f=-4.1!) USER MOD Single : A 14 TYR OH : rot -15:sc= 0 USER MOD Single : A 15 ASN : amide:sc=-0.00124 X(o=-0.0012,f=-0.16) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0043 USER MOD Single : A 24 SER OG : rot 80:sc= 0.292 USER MOD Single : A 27 MET CE :methyl -168:sc= -0.911 (180deg=-1.12) USER MOD Single : A 28 SER OG : rot 89:sc= 0.193 USER MOD Single : A 30 LYS NZ :NH3+ 173:sc= 1.23 (180deg=1.12) USER MOD Single : A 31 MET CE :methyl -174:sc=-0.00406 (180deg=-0.0414) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -150:sc= -0.148 USER MOD Single : A 49 TYR OH : rot 92:sc= 0.00146 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 160:sc= 1.24 (180deg=1.1) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -4.910 -7.958 -1.161 1.00 0.00 N ATOM 184 CA TYR A 14 -5.043 -6.764 -1.982 1.00 0.00 C ATOM 185 C TYR A 14 -4.189 -6.885 -3.246 1.00 0.00 C ATOM 186 O TYR A 14 -3.035 -7.320 -3.179 1.00 0.00 O ATOM 187 CB TYR A 14 -4.695 -5.520 -1.149 1.00 0.00 C ATOM 188 CG TYR A 14 -3.260 -5.428 -0.625 1.00 0.00 C ATOM 189 CD1 TYR A 14 -2.238 -4.973 -1.475 1.00 0.00 C ATOM 190 CD2 TYR A 14 -2.932 -5.758 0.709 1.00 0.00 C ATOM 191 CE1 TYR A 14 -0.912 -4.879 -1.032 1.00 0.00 C ATOM 192 CE2 TYR A 14 -1.601 -5.649 1.170 1.00 0.00 C ATOM 193 CZ TYR A 14 -0.583 -5.188 0.302 1.00 0.00 C ATOM 194 OH TYR A 14 0.689 -4.962 0.734 1.00 0.00 O ATOM 0 HA TYR A 14 -6.076 -6.657 -2.312 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.894 -4.637 -1.756 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.373 -5.480 -0.296 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.479 -4.690 -2.489 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.706 -6.097 1.382 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.138 -4.568 -1.718 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.360 -5.918 2.188 1.00 0.00 H new ATOM 0 HH TYR A 14 1.277 -4.825 -0.038 1.00 0.00 H new ATOM 204 N ASN A 15 -4.750 -6.526 -4.401 1.00 0.00 N ATOM 205 CA ASN A 15 -3.993 -6.513 -5.649 1.00 0.00 C ATOM 206 C ASN A 15 -2.901 -5.456 -5.545 1.00 0.00 C ATOM 207 O ASN A 15 -3.047 -4.480 -4.806 1.00 0.00 O ATOM 208 CB ASN A 15 -4.887 -6.180 -6.852 1.00 0.00 C ATOM 209 CG ASN A 15 -6.054 -7.139 -7.004 1.00 0.00 C ATOM 210 OD1 ASN A 15 -5.910 -8.346 -6.827 1.00 0.00 O ATOM 211 ND2 ASN A 15 -7.229 -6.627 -7.306 1.00 0.00 N ATOM 0 H ASN A 15 -5.725 -6.241 -4.496 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.570 -7.506 -5.803 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.269 -5.165 -6.744 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.286 -6.200 -7.761 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -8.042 -7.236 -7.397 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.326 -5.622 -7.449 1.00 0.00 H new ATOM 218 N SER A 16 -1.850 -5.581 -6.348 1.00 0.00 N ATOM 219 CA SER A 16 -0.752 -4.623 -6.363 1.00 0.00 C ATOM 220 C SER A 16 -1.224 -3.191 -6.658 1.00 0.00 C ATOM 221 O SER A 16 -0.613 -2.233 -6.185 1.00 0.00 O ATOM 222 CB SER A 16 0.279 -5.100 -7.385 1.00 0.00 C ATOM 223 OG SER A 16 0.576 -6.473 -7.155 1.00 0.00 O ATOM 0 H SER A 16 -1.736 -6.351 -7.008 1.00 0.00 H new ATOM 0 HA SER A 16 -0.302 -4.579 -5.371 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.106 -4.965 -8.396 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.187 -4.503 -7.307 1.00 0.00 H new ATOM 0 HG SER A 16 1.236 -6.779 -7.812 1.00 0.00 H new ATOM 229 N GLU A 17 -2.332 -3.042 -7.388 1.00 0.00 N ATOM 230 CA GLU A 17 -2.927 -1.753 -7.701 1.00 0.00 C ATOM 231 C GLU A 17 -3.882 -1.283 -6.607 1.00 0.00 C ATOM 232 O GLU A 17 -3.934 -0.082 -6.370 1.00 0.00 O ATOM 233 CB GLU A 17 -3.653 -1.848 -9.041 1.00 0.00 C ATOM 234 CG GLU A 17 -2.628 -1.944 -10.174 1.00 0.00 C ATOM 235 CD GLU A 17 -3.314 -2.270 -11.489 1.00 0.00 C ATOM 236 OE1 GLU A 17 -3.913 -3.362 -11.590 1.00 0.00 O ATOM 237 OE2 GLU A 17 -3.203 -1.498 -12.463 1.00 0.00 O ATOM 0 H GLU A 17 -2.845 -3.831 -7.782 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.129 -1.013 -7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.305 -2.721 -9.052 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.288 -0.974 -9.185 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.087 -1.002 -10.263 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.892 -2.713 -9.941 1.00 0.00 H new ATOM 244 N ILE A 18 -4.581 -2.179 -5.899 1.00 0.00 N ATOM 245 CA ILE A 18 -5.426 -1.813 -4.755 1.00 0.00 C ATOM 246 C ILE A 18 -4.583 -1.060 -3.728 1.00 0.00 C ATOM 247 O ILE A 18 -5.061 -0.120 -3.094 1.00 0.00 O ATOM 248 CB ILE A 18 -6.055 -3.078 -4.121 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.141 -3.702 -5.014 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.613 -2.818 -2.711 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.495 -3.018 -4.853 1.00 0.00 C ATOM 0 H ILE A 18 -4.577 -3.178 -6.103 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.237 -1.169 -5.095 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.238 -3.794 -4.030 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.829 -3.641 -6.057 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.241 -4.760 -4.773 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.042 -3.738 -2.314 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.808 -2.481 -2.058 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.385 -2.050 -2.761 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.225 -3.497 -5.506 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.824 -3.102 -3.817 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.405 -1.965 -5.121 1.00 0.00 H new ATOM 263 N LEU A 19 -3.338 -1.501 -3.549 1.00 0.00 N ATOM 264 CA LEU A 19 -2.399 -0.846 -2.665 1.00 0.00 C ATOM 265 C LEU A 19 -2.179 0.603 -3.085 1.00 0.00 C ATOM 266 O LEU A 19 -2.257 1.503 -2.256 1.00 0.00 O ATOM 267 CB LEU A 19 -1.097 -1.654 -2.648 1.00 0.00 C ATOM 268 CG LEU A 19 0.004 -1.006 -1.801 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.501 -0.713 -0.382 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.202 -1.954 -1.721 1.00 0.00 C ATOM 0 H LEU A 19 -2.960 -2.324 -4.018 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.798 -0.812 -1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.302 -2.653 -2.263 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.738 -1.773 -3.670 1.00 0.00 H new ATOM 0 HG LEU A 19 0.296 -0.066 -2.270 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.297 -0.253 0.201 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.352 -0.033 -0.432 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.808 -1.644 0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.988 -1.497 -1.119 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.893 -2.893 -1.262 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.580 -2.148 -2.725 1.00 0.00 H new ATOM 282 N GLU A 20 -1.908 0.819 -4.368 1.00 0.00 N ATOM 283 CA GLU A 20 -1.631 2.131 -4.924 1.00 0.00 C ATOM 284 C GLU A 20 -2.821 3.074 -4.766 1.00 0.00 C ATOM 285 O GLU A 20 -2.612 4.230 -4.405 1.00 0.00 O ATOM 286 CB GLU A 20 -1.231 1.967 -6.394 1.00 0.00 C ATOM 287 CG GLU A 20 0.249 1.608 -6.506 1.00 0.00 C ATOM 288 CD GLU A 20 1.106 2.820 -6.159 1.00 0.00 C ATOM 289 OE1 GLU A 20 0.963 3.856 -6.846 1.00 0.00 O ATOM 290 OE2 GLU A 20 1.904 2.775 -5.195 1.00 0.00 O ATOM 0 H GLU A 20 -1.875 0.071 -5.060 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.807 2.587 -4.375 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.837 1.188 -6.858 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.430 2.891 -6.937 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.483 0.782 -5.834 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.474 1.270 -7.518 1.00 0.00 H new ATOM 297 N GLU A 21 -4.046 2.589 -4.966 1.00 0.00 N ATOM 298 CA GLU A 21 -5.272 3.310 -4.699 1.00 0.00 C ATOM 299 C GLU A 21 -5.312 3.810 -3.267 1.00 0.00 C ATOM 300 O GLU A 21 -5.476 5.006 -3.032 1.00 0.00 O ATOM 301 CB GLU A 21 -6.464 2.413 -4.930 1.00 0.00 C ATOM 302 CG GLU A 21 -6.741 1.808 -6.294 1.00 0.00 C ATOM 303 CD GLU A 21 -7.080 2.858 -7.355 1.00 0.00 C ATOM 304 OE1 GLU A 21 -6.290 3.802 -7.560 1.00 0.00 O ATOM 305 OE2 GLU A 21 -8.145 2.766 -8.001 1.00 0.00 O ATOM 0 H GLU A 21 -4.208 1.651 -5.331 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.307 4.163 -5.377 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.380 1.585 -4.226 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.350 2.982 -4.649 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.869 1.240 -6.618 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.568 1.102 -6.212 1.00 0.00 H new ATOM 312 N ALA A 22 -5.185 2.876 -2.328 1.00 0.00 N ATOM 313 CA ALA A 22 -5.289 3.123 -0.894 1.00 0.00 C ATOM 314 C ALA A 22 -4.163 4.004 -0.367 1.00 0.00 C ATOM 315 O ALA A 22 -4.276 4.546 0.732 1.00 0.00 O ATOM 316 CB ALA A 22 -5.224 1.778 -0.176 1.00 0.00 C ATOM 0 H ALA A 22 -5.001 1.898 -2.551 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.229 3.644 -0.710 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.300 1.936 0.900 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.048 1.147 -0.509 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.277 1.289 -0.405 1.00 0.00 H new ATOM 322 N ILE A 23 -3.082 4.138 -1.126 1.00 0.00 N ATOM 323 CA ILE A 23 -2.015 5.074 -0.825 1.00 0.00 C ATOM 324 C ILE A 23 -2.440 6.433 -1.363 1.00 0.00 C ATOM 325 O ILE A 23 -2.445 7.396 -0.599 1.00 0.00 O ATOM 326 CB ILE A 23 -0.700 4.530 -1.404 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.211 3.397 -0.479 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.398 5.603 -1.523 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.776 2.494 -1.210 1.00 0.00 C ATOM 0 H ILE A 23 -2.924 3.594 -1.974 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.834 5.195 0.243 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.896 4.174 -2.416 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.263 3.822 0.406 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.062 2.810 -0.133 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.301 5.155 -1.938 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.055 6.403 -2.179 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.616 6.011 -0.536 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.109 1.701 -0.540 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.290 2.053 -2.080 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.636 3.081 -1.533 1.00 0.00 H new ATOM 341 N SER A 24 -2.851 6.512 -2.630 1.00 0.00 N ATOM 342 CA SER A 24 -3.308 7.731 -3.283 1.00 0.00 C ATOM 343 C SER A 24 -4.320 8.498 -2.429 1.00 0.00 C ATOM 344 O SER A 24 -4.069 9.665 -2.133 1.00 0.00 O ATOM 345 CB SER A 24 -3.864 7.386 -4.670 1.00 0.00 C ATOM 346 OG SER A 24 -2.793 7.041 -5.510 1.00 0.00 O ATOM 0 H SER A 24 -2.874 5.700 -3.247 1.00 0.00 H new ATOM 0 HA SER A 24 -2.458 8.402 -3.405 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.571 6.559 -4.599 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.408 8.236 -5.081 1.00 0.00 H new ATOM 0 HG SER A 24 -2.526 6.114 -5.336 1.00 0.00 H new ATOM 352 N VAL A 25 -5.403 7.860 -1.970 1.00 0.00 N ATOM 353 CA VAL A 25 -6.377 8.471 -1.061 1.00 0.00 C ATOM 354 C VAL A 25 -5.679 9.156 0.123 1.00 0.00 C ATOM 355 O VAL A 25 -5.822 10.360 0.312 1.00 0.00 O ATOM 356 CB VAL A 25 -7.466 7.461 -0.639 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.691 7.614 -1.528 1.00 0.00 C ATOM 358 CG2 VAL A 25 -7.057 6.018 -0.557 1.00 0.00 C ATOM 0 H VAL A 25 -5.629 6.898 -2.222 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.901 9.262 -1.598 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.688 7.726 0.395 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.454 6.898 -1.223 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.085 8.626 -1.433 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.413 7.428 -2.565 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.911 5.414 -0.251 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.707 5.683 -1.533 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.255 5.908 0.173 1.00 0.00 H new ATOM 368 N VAL A 26 -4.917 8.410 0.912 1.00 0.00 N ATOM 369 CA VAL A 26 -4.209 8.861 2.106 1.00 0.00 C ATOM 370 C VAL A 26 -3.233 9.996 1.780 1.00 0.00 C ATOM 371 O VAL A 26 -3.236 11.004 2.489 1.00 0.00 O ATOM 372 CB VAL A 26 -3.512 7.654 2.769 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.715 8.046 4.019 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.542 6.595 3.192 1.00 0.00 C ATOM 0 H VAL A 26 -4.767 7.418 0.727 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.923 9.275 2.818 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.828 7.258 2.018 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.246 7.159 4.444 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.945 8.769 3.748 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.386 8.489 4.754 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.029 5.753 3.657 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.241 7.032 3.905 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.088 6.247 2.315 1.00 0.00 H new ATOM 384 N MET A 27 -2.422 9.878 0.724 1.00 0.00 N ATOM 385 CA MET A 27 -1.487 10.913 0.289 1.00 0.00 C ATOM 386 C MET A 27 -2.234 12.211 0.036 1.00 0.00 C ATOM 387 O MET A 27 -1.955 13.224 0.675 1.00 0.00 O ATOM 388 CB MET A 27 -0.765 10.492 -0.993 1.00 0.00 C ATOM 389 CG MET A 27 0.249 9.388 -0.743 1.00 0.00 C ATOM 390 SD MET A 27 1.250 9.069 -2.207 1.00 0.00 S ATOM 391 CE MET A 27 2.760 8.606 -1.344 1.00 0.00 C ATOM 0 H MET A 27 -2.399 9.043 0.138 1.00 0.00 H new ATOM 0 HA MET A 27 -0.749 11.057 1.079 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.497 10.152 -1.726 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.260 11.356 -1.424 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.896 9.668 0.088 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.270 8.475 -0.449 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.587 8.569 -2.053 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.977 9.343 -0.570 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.631 7.626 -0.885 1.00 0.00 H new ATOM 401 N SER A 28 -3.228 12.155 -0.845 1.00 0.00 N ATOM 402 CA SER A 28 -4.124 13.242 -1.182 1.00 0.00 C ATOM 403 C SER A 28 -5.011 13.683 0.007 1.00 0.00 C ATOM 404 O SER A 28 -5.817 14.602 -0.148 1.00 0.00 O ATOM 405 CB SER A 28 -4.945 12.750 -2.381 1.00 0.00 C ATOM 406 OG SER A 28 -4.133 12.360 -3.481 1.00 0.00 O ATOM 0 H SER A 28 -3.436 11.304 -1.367 1.00 0.00 H new ATOM 0 HA SER A 28 -3.563 14.142 -1.433 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.561 11.905 -2.072 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.625 13.540 -2.699 1.00 0.00 H new ATOM 0 HG SER A 28 -3.891 11.415 -3.390 1.00 0.00 H new ATOM 412 N GLY A 29 -4.899 13.060 1.187 1.00 0.00 N ATOM 413 CA GLY A 29 -5.578 13.453 2.417 1.00 0.00 C ATOM 414 C GLY A 29 -7.054 13.061 2.442 1.00 0.00 C ATOM 415 O GLY A 29 -7.825 13.611 3.231 1.00 0.00 O ATOM 0 H GLY A 29 -4.309 12.237 1.310 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.072 12.993 3.266 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.493 14.533 2.542 1.00 0.00 H new ATOM 419 N LYS A 30 -7.492 12.141 1.576 1.00 0.00 N ATOM 420 CA LYS A 30 -8.901 11.793 1.449 1.00 0.00 C ATOM 421 C LYS A 30 -9.373 11.003 2.672 1.00 0.00 C ATOM 422 O LYS A 30 -10.536 11.138 3.053 1.00 0.00 O ATOM 423 CB LYS A 30 -9.129 11.054 0.113 1.00 0.00 C ATOM 424 CG LYS A 30 -9.349 12.013 -1.064 1.00 0.00 C ATOM 425 CD LYS A 30 -8.064 12.456 -1.742 1.00 0.00 C ATOM 426 CE LYS A 30 -8.277 13.749 -2.535 1.00 0.00 C ATOM 427 NZ LYS A 30 -8.141 14.949 -1.686 1.00 0.00 N ATOM 0 H LYS A 30 -6.878 11.622 0.948 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.511 12.696 1.424 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.269 10.419 -0.097 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.994 10.398 0.208 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.989 11.528 -1.801 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.883 12.894 -0.708 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.288 12.609 -0.992 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.712 11.670 -2.410 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.554 13.798 -3.349 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.268 13.737 -2.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.175 15.801 -2.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.920 14.977 -0.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.233 14.915 -1.180 1.00 0.00 H new ATOM 441 N MET A 31 -8.506 10.229 3.323 1.00 0.00 N ATOM 442 CA MET A 31 -8.798 9.410 4.499 1.00 0.00 C ATOM 443 C MET A 31 -7.504 9.281 5.298 1.00 0.00 C ATOM 444 O MET A 31 -6.435 9.599 4.773 1.00 0.00 O ATOM 445 CB MET A 31 -9.329 8.013 4.139 1.00 0.00 C ATOM 446 CG MET A 31 -9.071 7.521 2.735 1.00 0.00 C ATOM 447 SD MET A 31 -10.157 8.277 1.512 1.00 0.00 S ATOM 448 CE MET A 31 -11.177 6.880 1.186 1.00 0.00 C ATOM 0 H MET A 31 -7.532 10.152 3.030 1.00 0.00 H new ATOM 0 HA MET A 31 -9.585 9.896 5.076 1.00 0.00 H new ATOM 0 HB2 MET A 31 -8.893 7.296 4.834 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.406 8.006 4.307 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.034 7.727 2.469 1.00 0.00 H new ATOM 0 HG3 MET A 31 -9.198 6.439 2.706 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.858 7.110 0.367 1.00 0.00 H new ATOM 0 HE2 MET A 31 -10.553 6.030 0.911 1.00 0.00 H new ATOM 0 HE3 MET A 31 -11.753 6.634 2.078 1.00 0.00 H new ATOM 458 N SER A 32 -7.590 8.761 6.522 1.00 0.00 N ATOM 459 CA SER A 32 -6.406 8.383 7.276 1.00 0.00 C ATOM 460 C SER A 32 -5.843 7.067 6.728 1.00 0.00 C ATOM 461 O SER A 32 -6.582 6.319 6.077 1.00 0.00 O ATOM 462 CB SER A 32 -6.772 8.164 8.745 1.00 0.00 C ATOM 463 OG SER A 32 -7.321 9.296 9.396 1.00 0.00 O ATOM 0 H SER A 32 -8.471 8.594 7.009 1.00 0.00 H new ATOM 0 HA SER A 32 -5.668 9.180 7.186 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.487 7.344 8.808 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.878 7.850 9.285 1.00 0.00 H new ATOM 0 HG SER A 32 -7.527 9.070 10.327 1.00 0.00 H new ATOM 469 N VAL A 33 -4.608 6.716 7.118 1.00 0.00 N ATOM 470 CA VAL A 33 -4.059 5.361 6.988 1.00 0.00 C ATOM 471 C VAL A 33 -5.088 4.387 7.555 1.00 0.00 C ATOM 472 O VAL A 33 -5.554 3.514 6.836 1.00 0.00 O ATOM 473 CB VAL A 33 -2.684 5.226 7.694 1.00 0.00 C ATOM 474 CG1 VAL A 33 -2.169 3.771 7.767 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.633 6.105 7.001 1.00 0.00 C ATOM 0 H VAL A 33 -3.954 7.377 7.539 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.873 5.134 5.938 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.841 5.563 8.719 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.204 3.752 8.273 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.882 3.160 8.321 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.058 3.373 6.758 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.675 5.997 7.510 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.528 5.795 5.961 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.949 7.148 7.039 1.00 0.00 H new ATOM 485 N SER A 34 -5.482 4.562 8.819 1.00 0.00 N ATOM 486 CA SER A 34 -6.379 3.642 9.509 1.00 0.00 C ATOM 487 C SER A 34 -7.681 3.410 8.735 1.00 0.00 C ATOM 488 O SER A 34 -8.182 2.290 8.651 1.00 0.00 O ATOM 489 CB SER A 34 -6.658 4.207 10.905 1.00 0.00 C ATOM 490 OG SER A 34 -6.960 3.170 11.806 1.00 0.00 O ATOM 0 H SER A 34 -5.184 5.351 9.392 1.00 0.00 H new ATOM 0 HA SER A 34 -5.900 2.666 9.586 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.790 4.763 11.259 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.489 4.910 10.859 1.00 0.00 H new ATOM 0 HG SER A 34 -7.134 3.548 12.693 1.00 0.00 H new ATOM 496 N LYS A 35 -8.228 4.479 8.156 1.00 0.00 N ATOM 497 CA LYS A 35 -9.458 4.415 7.398 1.00 0.00 C ATOM 498 C LYS A 35 -9.230 3.563 6.154 1.00 0.00 C ATOM 499 O LYS A 35 -9.803 2.475 6.069 1.00 0.00 O ATOM 500 CB LYS A 35 -9.977 5.834 7.156 1.00 0.00 C ATOM 501 CG LYS A 35 -11.285 5.793 6.354 1.00 0.00 C ATOM 502 CD LYS A 35 -12.368 6.739 6.859 1.00 0.00 C ATOM 503 CE LYS A 35 -12.251 8.134 6.255 1.00 0.00 C ATOM 504 NZ LYS A 35 -13.038 9.110 7.024 1.00 0.00 N ATOM 0 H LYS A 35 -7.822 5.413 8.205 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.259 3.915 7.943 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.143 6.336 8.109 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.229 6.415 6.616 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.066 6.035 5.314 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.674 4.775 6.370 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -13.348 6.325 6.622 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -12.307 6.810 7.945 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -11.205 8.439 6.236 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.597 8.117 5.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.941 10.051 6.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.039 8.829 7.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.691 9.141 8.004 1.00 0.00 H new ATOM 518 N ALA A 36 -8.421 4.025 5.198 1.00 0.00 N ATOM 519 CA ALA A 36 -8.066 3.277 4.001 1.00 0.00 C ATOM 520 C ALA A 36 -7.575 1.865 4.224 1.00 0.00 C ATOM 521 O ALA A 36 -8.010 1.001 3.471 1.00 0.00 O ATOM 522 CB ALA A 36 -7.053 4.072 3.173 1.00 0.00 C ATOM 0 H ALA A 36 -7.989 4.948 5.240 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.004 3.152 3.459 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.791 3.507 2.278 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.490 5.028 2.884 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.156 4.248 3.767 1.00 0.00 H new ATOM 528 N GLN A 37 -6.778 1.574 5.243 1.00 0.00 N ATOM 529 CA GLN A 37 -6.449 0.212 5.626 1.00 0.00 C ATOM 530 C GLN A 37 -7.723 -0.636 5.613 1.00 0.00 C ATOM 531 O GLN A 37 -7.777 -1.657 4.925 1.00 0.00 O ATOM 532 CB GLN A 37 -5.719 0.261 6.980 1.00 0.00 C ATOM 533 CG GLN A 37 -5.912 -0.972 7.888 1.00 0.00 C ATOM 534 CD GLN A 37 -6.503 -0.686 9.267 1.00 0.00 C ATOM 535 OE1 GLN A 37 -6.114 0.239 9.982 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.443 -1.514 9.687 1.00 0.00 N ATOM 0 H GLN A 37 -6.339 2.283 5.830 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.771 -0.270 4.921 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.653 0.388 6.793 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.055 1.145 7.522 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.560 -1.682 7.374 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.946 -1.459 8.020 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.757 -2.276 9.086 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.855 -1.391 10.612 1.00 0.00 H new ATOM 545 N SER A 38 -8.752 -0.194 6.333 1.00 0.00 N ATOM 546 CA SER A 38 -9.949 -0.979 6.519 1.00 0.00 C ATOM 547 C SER A 38 -10.756 -1.005 5.206 1.00 0.00 C ATOM 548 O SER A 38 -11.238 -2.062 4.796 1.00 0.00 O ATOM 549 CB SER A 38 -10.705 -0.365 7.704 1.00 0.00 C ATOM 550 OG SER A 38 -11.933 -0.999 8.011 1.00 0.00 O ATOM 0 H SER A 38 -8.770 0.714 6.797 1.00 0.00 H new ATOM 0 HA SER A 38 -9.738 -2.022 6.753 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.063 -0.399 8.584 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.897 0.686 7.490 1.00 0.00 H new ATOM 0 HG SER A 38 -12.350 -0.551 8.776 1.00 0.00 H new ATOM 556 N ILE A 39 -10.888 0.140 4.514 1.00 0.00 N ATOM 557 CA ILE A 39 -11.671 0.242 3.274 1.00 0.00 C ATOM 558 C ILE A 39 -11.084 -0.675 2.197 1.00 0.00 C ATOM 559 O ILE A 39 -11.809 -1.390 1.494 1.00 0.00 O ATOM 560 CB ILE A 39 -11.771 1.693 2.756 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.405 2.581 3.851 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.531 1.780 1.411 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.973 3.942 3.442 1.00 0.00 C ATOM 0 H ILE A 39 -10.455 1.018 4.799 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.685 -0.082 3.507 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.768 2.064 2.547 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.209 2.011 4.317 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.650 2.753 4.618 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.577 2.819 1.085 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -12.010 1.187 0.660 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.543 1.395 1.539 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.381 4.444 4.319 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.180 4.553 3.011 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.763 3.800 2.705 1.00 0.00 H new ATOM 575 N TYR A 40 -9.774 -0.578 1.999 1.00 0.00 N ATOM 576 CA TYR A 40 -9.068 -1.163 0.877 1.00 0.00 C ATOM 577 C TYR A 40 -8.676 -2.609 1.173 1.00 0.00 C ATOM 578 O TYR A 40 -8.614 -3.404 0.235 1.00 0.00 O ATOM 579 CB TYR A 40 -7.879 -0.276 0.504 1.00 0.00 C ATOM 580 CG TYR A 40 -8.313 0.974 -0.254 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.751 2.131 0.427 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.205 1.008 -1.654 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.120 3.301 -0.270 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.565 2.167 -2.347 1.00 0.00 C ATOM 585 CZ TYR A 40 -9.054 3.300 -1.679 1.00 0.00 C ATOM 586 OH TYR A 40 -9.418 4.367 -2.432 1.00 0.00 O ATOM 0 H TYR A 40 -9.160 -0.073 2.638 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.724 -1.207 0.008 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.347 0.016 1.409 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.179 -0.846 -0.107 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.805 2.120 1.506 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.846 0.143 -2.192 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.447 4.180 0.265 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.464 2.191 -3.422 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.293 4.156 -3.381 1.00 0.00 H new ATOM 596 N GLY A 41 -8.517 -2.984 2.446 1.00 0.00 N ATOM 597 CA GLY A 41 -8.170 -4.335 2.871 1.00 0.00 C ATOM 598 C GLY A 41 -6.669 -4.487 3.106 1.00 0.00 C ATOM 599 O GLY A 41 -6.149 -5.604 3.042 1.00 0.00 O ATOM 0 H GLY A 41 -8.630 -2.336 3.226 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.708 -4.577 3.788 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.494 -5.049 2.113 1.00 0.00 H new ATOM 603 N ILE A 42 -5.963 -3.378 3.329 1.00 0.00 N ATOM 604 CA ILE A 42 -4.518 -3.341 3.507 1.00 0.00 C ATOM 605 C ILE A 42 -4.234 -3.484 5.015 1.00 0.00 C ATOM 606 O ILE A 42 -5.000 -2.955 5.822 1.00 0.00 O ATOM 607 CB ILE A 42 -3.950 -2.008 2.958 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.546 -1.523 1.623 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.415 -2.086 2.843 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.302 -2.411 0.411 1.00 0.00 C ATOM 0 H ILE A 42 -6.396 -2.457 3.392 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.036 -4.151 2.959 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.253 -1.262 3.693 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.622 -1.408 1.751 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.143 -0.533 1.408 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.031 -1.142 2.456 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -1.986 -2.277 3.827 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.142 -2.894 2.165 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.769 -1.965 -0.467 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.230 -2.509 0.241 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.732 -3.396 0.589 1.00 0.00 H new ATOM 622 N PRO A 43 -3.161 -4.164 5.446 1.00 0.00 N ATOM 623 CA PRO A 43 -2.685 -4.098 6.828 1.00 0.00 C ATOM 624 C PRO A 43 -2.208 -2.685 7.177 1.00 0.00 C ATOM 625 O PRO A 43 -1.542 -2.052 6.360 1.00 0.00 O ATOM 626 CB PRO A 43 -1.536 -5.102 6.930 1.00 0.00 C ATOM 627 CG PRO A 43 -1.255 -5.590 5.517 1.00 0.00 C ATOM 628 CD PRO A 43 -2.342 -5.028 4.622 1.00 0.00 C ATOM 0 HA PRO A 43 -3.483 -4.337 7.531 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.651 -4.635 7.361 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.806 -5.934 7.580 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.272 -5.257 5.184 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.252 -6.679 5.480 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.909 -4.472 3.791 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.940 -5.831 4.191 1.00 0.00 H new ATOM 636 N HIS A 44 -2.497 -2.204 8.391 1.00 0.00 N ATOM 637 CA HIS A 44 -2.230 -0.825 8.795 1.00 0.00 C ATOM 638 C HIS A 44 -0.748 -0.509 8.692 1.00 0.00 C ATOM 639 O HIS A 44 -0.376 0.409 7.965 1.00 0.00 O ATOM 640 CB HIS A 44 -2.735 -0.560 10.216 1.00 0.00 C ATOM 641 CG HIS A 44 -2.668 0.889 10.636 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.764 1.679 10.887 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.547 1.638 10.890 1.00 0.00 C ATOM 644 CE1 HIS A 44 -3.312 2.877 11.295 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.970 2.910 11.290 1.00 0.00 N ATOM 0 H HIS A 44 -2.926 -2.768 9.125 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.771 -0.168 8.113 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.767 -0.902 10.292 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.149 -1.157 10.915 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.741 1.406 10.783 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.523 1.306 10.798 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.944 3.703 11.588 1.00 0.00 H new ATOM 653 N SER A 45 0.101 -1.247 9.411 1.00 0.00 N ATOM 654 CA SER A 45 1.524 -0.949 9.431 1.00 0.00 C ATOM 655 C SER A 45 2.148 -1.085 8.049 1.00 0.00 C ATOM 656 O SER A 45 3.144 -0.408 7.776 1.00 0.00 O ATOM 657 CB SER A 45 2.250 -1.845 10.435 1.00 0.00 C ATOM 658 OG SER A 45 1.735 -1.597 11.726 1.00 0.00 O ATOM 0 H SER A 45 -0.174 -2.047 9.980 1.00 0.00 H new ATOM 0 HA SER A 45 1.635 0.089 9.743 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.115 -2.894 10.171 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.321 -1.646 10.412 1.00 0.00 H new ATOM 0 HG SER A 45 2.194 -2.169 12.377 1.00 0.00 H new ATOM 664 N THR A 46 1.600 -1.934 7.175 1.00 0.00 N ATOM 665 CA THR A 46 2.075 -2.024 5.814 1.00 0.00 C ATOM 666 C THR A 46 1.655 -0.781 5.029 1.00 0.00 C ATOM 667 O THR A 46 2.526 -0.130 4.467 1.00 0.00 O ATOM 668 CB THR A 46 1.554 -3.327 5.204 1.00 0.00 C ATOM 669 OG1 THR A 46 1.843 -4.423 6.055 1.00 0.00 O ATOM 670 CG2 THR A 46 2.166 -3.649 3.853 1.00 0.00 C ATOM 0 H THR A 46 0.828 -2.563 7.397 1.00 0.00 H new ATOM 0 HA THR A 46 3.164 -2.051 5.779 1.00 0.00 H new ATOM 0 HB THR A 46 0.482 -3.176 5.081 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.960 -5.233 5.516 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.751 -4.585 3.480 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.940 -2.847 3.151 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.247 -3.747 3.957 1.00 0.00 H new ATOM 678 N LEU A 47 0.373 -0.406 5.028 1.00 0.00 N ATOM 679 CA LEU A 47 -0.117 0.808 4.397 1.00 0.00 C ATOM 680 C LEU A 47 0.730 1.987 4.840 1.00 0.00 C ATOM 681 O LEU A 47 1.250 2.683 3.982 1.00 0.00 O ATOM 682 CB LEU A 47 -1.597 1.056 4.727 1.00 0.00 C ATOM 683 CG LEU A 47 -2.169 2.265 3.955 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.330 1.954 2.471 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.583 2.555 4.445 1.00 0.00 C ATOM 0 H LEU A 47 -0.362 -0.953 5.476 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.039 0.690 3.316 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.176 0.165 4.485 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.706 1.226 5.798 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.479 3.094 4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.735 2.827 1.958 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.359 1.701 2.045 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.011 1.112 2.347 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.989 3.408 3.901 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.214 1.683 4.274 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.559 2.782 5.511 1.00 0.00 H new ATOM 697 N GLU A 48 0.911 2.180 6.150 1.00 0.00 N ATOM 698 CA GLU A 48 1.691 3.279 6.693 1.00 0.00 C ATOM 699 C GLU A 48 3.079 3.289 6.038 1.00 0.00 C ATOM 700 O GLU A 48 3.432 4.254 5.364 1.00 0.00 O ATOM 701 CB GLU A 48 1.786 3.195 8.231 1.00 0.00 C ATOM 702 CG GLU A 48 1.544 4.604 8.816 1.00 0.00 C ATOM 703 CD GLU A 48 2.075 4.883 10.220 1.00 0.00 C ATOM 704 OE1 GLU A 48 3.074 4.269 10.644 1.00 0.00 O ATOM 705 OE2 GLU A 48 1.560 5.825 10.871 1.00 0.00 O ATOM 0 H GLU A 48 0.514 1.569 6.863 1.00 0.00 H new ATOM 0 HA GLU A 48 1.189 4.219 6.464 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.048 2.493 8.618 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.766 2.824 8.530 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.989 5.331 8.137 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.469 4.787 8.820 1.00 0.00 H new ATOM 712 N TYR A 49 3.832 2.188 6.162 1.00 0.00 N ATOM 713 CA TYR A 49 5.147 2.001 5.550 1.00 0.00 C ATOM 714 C TYR A 49 5.133 2.384 4.072 1.00 0.00 C ATOM 715 O TYR A 49 6.040 3.067 3.599 1.00 0.00 O ATOM 716 CB TYR A 49 5.572 0.527 5.711 1.00 0.00 C ATOM 717 CG TYR A 49 6.741 0.082 4.850 1.00 0.00 C ATOM 718 CD1 TYR A 49 6.509 -0.272 3.509 1.00 0.00 C ATOM 719 CD2 TYR A 49 8.046 0.028 5.364 1.00 0.00 C ATOM 720 CE1 TYR A 49 7.565 -0.620 2.652 1.00 0.00 C ATOM 721 CE2 TYR A 49 9.103 -0.376 4.531 1.00 0.00 C ATOM 722 CZ TYR A 49 8.875 -0.683 3.171 1.00 0.00 C ATOM 723 OH TYR A 49 9.907 -1.063 2.367 1.00 0.00 O ATOM 0 H TYR A 49 3.531 1.381 6.708 1.00 0.00 H new ATOM 0 HA TYR A 49 5.862 2.653 6.053 1.00 0.00 H new ATOM 0 HB2 TYR A 49 5.828 0.354 6.756 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.715 -0.106 5.483 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.497 -0.276 3.131 1.00 0.00 H new ATOM 0 HD2 TYR A 49 8.236 0.295 6.393 1.00 0.00 H new ATOM 0 HE1 TYR A 49 7.377 -0.836 1.611 1.00 0.00 H new ATOM 0 HE2 TYR A 49 10.102 -0.453 4.935 1.00 0.00 H new ATOM 0 HH TYR A 49 10.313 -0.270 1.959 1.00 0.00 H new ATOM 733 N LYS A 50 4.143 1.899 3.325 1.00 0.00 N ATOM 734 CA LYS A 50 4.070 2.022 1.888 1.00 0.00 C ATOM 735 C LYS A 50 3.793 3.473 1.502 1.00 0.00 C ATOM 736 O LYS A 50 4.444 3.970 0.584 1.00 0.00 O ATOM 737 CB LYS A 50 2.989 1.048 1.400 1.00 0.00 C ATOM 738 CG LYS A 50 3.382 -0.434 1.407 1.00 0.00 C ATOM 739 CD LYS A 50 4.554 -0.782 0.490 1.00 0.00 C ATOM 740 CE LYS A 50 4.585 -2.298 0.268 1.00 0.00 C ATOM 741 NZ LYS A 50 5.372 -2.653 -0.923 1.00 0.00 N ATOM 0 H LYS A 50 3.350 1.396 3.724 1.00 0.00 H new ATOM 0 HA LYS A 50 5.014 1.762 1.409 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.104 1.174 2.023 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.706 1.326 0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.636 -0.725 2.426 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.517 -1.028 1.112 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.452 -0.264 -0.464 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.491 -0.448 0.935 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.010 -2.786 1.145 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.567 -2.671 0.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.372 -3.686 -1.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.951 -2.206 -1.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.350 -2.318 -0.806 1.00 0.00 H new ATOM 755 N VAL A 51 2.915 4.173 2.224 1.00 0.00 N ATOM 756 CA VAL A 51 2.713 5.610 2.092 1.00 0.00 C ATOM 757 C VAL A 51 4.053 6.312 2.338 1.00 0.00 C ATOM 758 O VAL A 51 4.489 7.097 1.506 1.00 0.00 O ATOM 759 CB VAL A 51 1.641 6.094 3.096 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.358 7.585 2.934 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.277 5.400 3.004 1.00 0.00 C ATOM 0 H VAL A 51 2.315 3.745 2.929 1.00 0.00 H new ATOM 0 HA VAL A 51 2.357 5.849 1.090 1.00 0.00 H new ATOM 0 HB VAL A 51 2.091 5.845 4.057 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.600 7.892 3.655 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.274 8.150 3.107 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.998 7.779 1.924 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.395 5.818 3.753 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.144 5.556 2.011 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.400 4.332 3.182 1.00 0.00 H new ATOM 771 N LYS A 52 4.706 6.032 3.469 1.00 0.00 N ATOM 772 CA LYS A 52 5.943 6.671 3.935 1.00 0.00 C ATOM 773 C LYS A 52 7.086 6.479 2.957 1.00 0.00 C ATOM 774 O LYS A 52 7.927 7.365 2.821 1.00 0.00 O ATOM 775 CB LYS A 52 6.288 6.095 5.313 1.00 0.00 C ATOM 776 CG LYS A 52 5.280 6.617 6.346 1.00 0.00 C ATOM 777 CD LYS A 52 5.005 5.633 7.488 1.00 0.00 C ATOM 778 CE LYS A 52 5.545 6.123 8.831 1.00 0.00 C ATOM 779 NZ LYS A 52 5.555 5.056 9.853 1.00 0.00 N ATOM 0 H LYS A 52 4.371 5.319 4.117 1.00 0.00 H new ATOM 0 HA LYS A 52 5.787 7.747 4.008 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.263 5.006 5.281 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.300 6.383 5.597 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.653 7.551 6.765 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.341 6.846 5.841 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.930 5.470 7.571 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.456 4.670 7.249 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.557 6.504 8.696 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.936 6.955 9.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.217 5.310 10.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.599 4.945 10.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 5.856 4.161 9.417 1.00 0.00 H new ATOM 793 N GLU A 53 7.084 5.348 2.264 1.00 0.00 N ATOM 794 CA GLU A 53 8.027 5.024 1.224 1.00 0.00 C ATOM 795 C GLU A 53 7.720 5.857 -0.014 1.00 0.00 C ATOM 796 O GLU A 53 8.564 6.602 -0.523 1.00 0.00 O ATOM 797 CB GLU A 53 7.980 3.518 0.960 1.00 0.00 C ATOM 798 CG GLU A 53 9.015 2.758 1.798 1.00 0.00 C ATOM 799 CD GLU A 53 10.479 2.854 1.336 1.00 0.00 C ATOM 800 OE1 GLU A 53 11.075 3.958 1.304 1.00 0.00 O ATOM 801 OE2 GLU A 53 11.055 1.787 1.010 1.00 0.00 O ATOM 0 H GLU A 53 6.398 4.611 2.423 1.00 0.00 H new ATOM 0 HA GLU A 53 9.045 5.268 1.526 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.983 3.141 1.186 1.00 0.00 H new ATOM 0 HB3 GLU A 53 8.160 3.329 -0.098 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.957 3.122 2.824 1.00 0.00 H new ATOM 0 HG3 GLU A 53 8.732 1.706 1.817 1.00 0.00 H new ATOM 808 N ARG A 54 6.492 5.745 -0.524 1.00 0.00 N ATOM 809 CA ARG A 54 6.084 6.437 -1.740 1.00 0.00 C ATOM 810 C ARG A 54 6.044 7.959 -1.550 1.00 0.00 C ATOM 811 O ARG A 54 6.080 8.688 -2.543 1.00 0.00 O ATOM 812 CB ARG A 54 4.753 5.836 -2.242 1.00 0.00 C ATOM 813 CG ARG A 54 4.964 4.493 -2.971 1.00 0.00 C ATOM 814 CD ARG A 54 5.349 4.754 -4.436 1.00 0.00 C ATOM 815 NE ARG A 54 6.091 3.645 -5.062 1.00 0.00 N ATOM 816 CZ ARG A 54 5.673 2.866 -6.067 1.00 0.00 C ATOM 817 NH1 ARG A 54 4.393 2.760 -6.395 1.00 0.00 N ATOM 818 NH2 ARG A 54 6.566 2.166 -6.749 1.00 0.00 N ATOM 0 H ARG A 54 5.758 5.174 -0.105 1.00 0.00 H new ATOM 0 HA ARG A 54 6.831 6.280 -2.518 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.080 5.688 -1.397 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.268 6.542 -2.916 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.747 3.918 -2.476 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.053 3.896 -2.925 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.443 4.944 -5.012 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.955 5.659 -4.487 1.00 0.00 H new ATOM 0 HE ARG A 54 7.021 3.451 -4.690 1.00 0.00 H new ATOM 0 HH11 ARG A 54 3.688 3.283 -5.875 1.00 0.00 H new ATOM 0 HH12 ARG A 54 4.113 2.156 -7.168 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.555 2.226 -6.505 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.265 1.567 -7.518 1.00 0.00 H new