USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 367 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 16 TYR OH : rot -28:sc= -0.373! USER MOD Set 1.2: A 45 TYR OH : rot 110:sc= 1.03 USER MOD Single : A 8 THR OG1 : rot -29:sc= 0.2 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.031) USER MOD Single : A 13 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0495) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -1.39 USER MOD Single : A 30 LYS NZ :NH3+ -138:sc= -0.103 (180deg=-0.486) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -100:sc= 0.0495 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.642 X(o=-0.64,f=-0.38) USER MOD Single : A 57 LYS NZ :NH3+ 155:sc= 1.3 (180deg=1.12) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 6.096 -1.694 -7.449 1.00 0.00 N ATOM 107 CA THR A 8 5.493 -2.985 -7.179 1.00 0.00 C ATOM 108 C THR A 8 6.351 -3.823 -6.221 1.00 0.00 C ATOM 109 O THR A 8 7.584 -3.859 -6.329 1.00 0.00 O ATOM 110 CB THR A 8 5.238 -3.750 -8.485 1.00 0.00 C ATOM 111 OG1 THR A 8 6.438 -3.763 -9.261 1.00 0.00 O ATOM 112 CG2 THR A 8 4.114 -3.102 -9.281 1.00 0.00 C ATOM 0 HA THR A 8 4.536 -2.803 -6.690 1.00 0.00 H new ATOM 0 HB THR A 8 4.940 -4.771 -8.245 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.961 -2.957 -9.067 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.951 -3.661 -10.202 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.199 -3.105 -8.688 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.385 -2.075 -9.523 1.00 0.00 H new ATOM 120 N GLY A 9 5.709 -4.433 -5.254 1.00 0.00 N ATOM 121 CA GLY A 9 6.412 -5.237 -4.286 1.00 0.00 C ATOM 122 C GLY A 9 6.818 -4.437 -3.064 1.00 0.00 C ATOM 123 O GLY A 9 7.219 -5.003 -2.047 1.00 0.00 O ATOM 0 H GLY A 9 4.699 -4.387 -5.117 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.779 -6.070 -3.979 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.301 -5.666 -4.749 1.00 0.00 H new ATOM 127 N THR A 10 6.720 -3.126 -3.163 1.00 0.00 N ATOM 128 CA THR A 10 7.055 -2.260 -2.063 1.00 0.00 C ATOM 129 C THR A 10 6.011 -2.407 -0.984 1.00 0.00 C ATOM 130 O THR A 10 4.804 -2.276 -1.249 1.00 0.00 O ATOM 131 CB THR A 10 7.098 -0.799 -2.521 1.00 0.00 C ATOM 132 OG1 THR A 10 7.983 -0.680 -3.646 1.00 0.00 O ATOM 133 CG2 THR A 10 7.561 0.140 -1.408 1.00 0.00 C ATOM 0 H THR A 10 6.408 -2.639 -4.003 1.00 0.00 H new ATOM 0 HA THR A 10 8.037 -2.539 -1.682 1.00 0.00 H new ATOM 0 HB THR A 10 6.085 -0.507 -2.799 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.011 0.254 -3.943 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.576 1.165 -1.779 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.875 0.070 -0.564 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.563 -0.144 -1.086 1.00 0.00 H new ATOM 141 N LYS A 11 6.457 -2.708 0.190 1.00 0.00 N ATOM 142 CA LYS A 11 5.581 -2.847 1.303 1.00 0.00 C ATOM 143 C LYS A 11 5.319 -1.480 1.861 1.00 0.00 C ATOM 144 O LYS A 11 6.253 -0.735 2.167 1.00 0.00 O ATOM 145 CB LYS A 11 6.151 -3.796 2.356 1.00 0.00 C ATOM 146 CG LYS A 11 6.397 -5.202 1.826 1.00 0.00 C ATOM 147 CD LYS A 11 6.843 -6.142 2.922 1.00 0.00 C ATOM 148 CE LYS A 11 7.002 -7.571 2.409 1.00 0.00 C ATOM 149 NZ LYS A 11 8.081 -7.708 1.401 1.00 0.00 N ATOM 0 H LYS A 11 7.442 -2.865 0.404 1.00 0.00 H new ATOM 0 HA LYS A 11 4.641 -3.295 0.981 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.088 -3.388 2.734 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.463 -3.848 3.200 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.484 -5.583 1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.156 -5.169 1.044 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.790 -5.796 3.335 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.116 -6.125 3.734 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.212 -8.232 3.250 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.060 -7.901 1.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.199 -8.711 1.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.831 -7.167 0.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.972 -7.342 1.794 1.00 0.00 H new ATOM 163 N VAL A 12 4.074 -1.123 1.914 1.00 0.00 N ATOM 164 CA VAL A 12 3.673 0.183 2.343 1.00 0.00 C ATOM 165 C VAL A 12 2.697 0.106 3.502 1.00 0.00 C ATOM 166 O VAL A 12 2.311 -0.980 3.951 1.00 0.00 O ATOM 167 CB VAL A 12 3.024 0.976 1.182 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.029 1.221 0.069 1.00 0.00 C ATOM 169 CG2 VAL A 12 1.798 0.237 0.641 1.00 0.00 C ATOM 0 H VAL A 12 3.299 -1.735 1.659 1.00 0.00 H new ATOM 0 HA VAL A 12 4.574 0.702 2.672 1.00 0.00 H new ATOM 0 HB VAL A 12 2.701 1.941 1.571 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.551 1.780 -0.736 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.871 1.794 0.458 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.387 0.266 -0.315 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.357 0.811 -0.174 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.098 -0.744 0.273 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.065 0.117 1.438 1.00 0.00 H new ATOM 179 N LYS A 13 2.331 1.240 3.983 1.00 0.00 N ATOM 180 CA LYS A 13 1.377 1.384 5.039 1.00 0.00 C ATOM 181 C LYS A 13 0.162 2.086 4.425 1.00 0.00 C ATOM 182 O LYS A 13 0.331 3.007 3.651 1.00 0.00 O ATOM 183 CB LYS A 13 2.021 2.254 6.105 1.00 0.00 C ATOM 184 CG LYS A 13 2.152 1.660 7.494 1.00 0.00 C ATOM 185 CD LYS A 13 0.821 1.522 8.168 1.00 0.00 C ATOM 186 CE LYS A 13 0.959 1.441 9.687 1.00 0.00 C ATOM 187 NZ LYS A 13 1.648 0.227 10.168 1.00 0.00 N ATOM 0 H LYS A 13 2.697 2.129 3.644 1.00 0.00 H new ATOM 0 HA LYS A 13 1.074 0.437 5.485 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.017 2.530 5.760 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.444 3.175 6.184 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.629 0.682 7.428 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.802 2.291 8.099 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.191 2.372 7.905 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.319 0.627 7.801 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.503 2.318 10.038 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.034 1.483 10.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.792 0.294 11.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.068 -0.609 9.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.570 0.140 9.694 1.00 0.00 H new ATOM 201 N VAL A 14 -1.029 1.643 4.729 1.00 0.00 N ATOM 202 CA VAL A 14 -2.244 2.195 4.108 1.00 0.00 C ATOM 203 C VAL A 14 -3.261 2.619 5.173 1.00 0.00 C ATOM 204 O VAL A 14 -3.551 1.861 6.074 1.00 0.00 O ATOM 205 CB VAL A 14 -2.886 1.144 3.150 1.00 0.00 C ATOM 206 CG1 VAL A 14 -4.209 1.629 2.600 1.00 0.00 C ATOM 207 CG2 VAL A 14 -1.939 0.814 2.001 1.00 0.00 C ATOM 0 H VAL A 14 -1.203 0.898 5.404 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.959 3.076 3.534 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.069 0.242 3.733 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.627 0.872 1.937 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.900 1.812 3.423 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.055 2.553 2.043 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.405 0.079 1.345 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.723 1.721 1.436 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.011 0.406 2.400 1.00 0.00 H new ATOM 217 N LYS A 15 -3.790 3.818 5.058 1.00 0.00 N ATOM 218 CA LYS A 15 -4.740 4.354 6.032 1.00 0.00 C ATOM 219 C LYS A 15 -6.055 4.653 5.346 1.00 0.00 C ATOM 220 O LYS A 15 -6.080 5.473 4.474 1.00 0.00 O ATOM 221 CB LYS A 15 -4.170 5.690 6.562 1.00 0.00 C ATOM 222 CG LYS A 15 -4.850 6.352 7.799 1.00 0.00 C ATOM 223 CD LYS A 15 -6.266 6.877 7.553 1.00 0.00 C ATOM 224 CE LYS A 15 -6.820 7.559 8.794 1.00 0.00 C ATOM 225 NZ LYS A 15 -8.206 8.029 8.604 1.00 0.00 N ATOM 0 H LYS A 15 -3.579 4.455 4.290 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.894 3.634 6.836 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.121 5.528 6.808 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.198 6.410 5.744 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.884 5.624 8.609 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.226 7.178 8.139 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.257 7.581 6.721 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.918 6.052 7.266 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.786 6.864 9.633 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.184 8.405 9.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.540 8.487 9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.236 8.713 7.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.820 7.219 8.381 1.00 0.00 H new ATOM 239 N TYR A 16 -7.132 4.013 5.750 1.00 0.00 N ATOM 240 CA TYR A 16 -8.475 4.375 5.281 1.00 0.00 C ATOM 241 C TYR A 16 -9.519 3.857 6.195 1.00 0.00 C ATOM 242 O TYR A 16 -9.277 2.905 6.938 1.00 0.00 O ATOM 243 CB TYR A 16 -8.817 4.131 3.766 1.00 0.00 C ATOM 244 CG TYR A 16 -8.701 2.744 3.258 1.00 0.00 C ATOM 245 CD1 TYR A 16 -8.076 1.820 3.994 1.00 0.00 C ATOM 246 CD2 TYR A 16 -9.222 2.385 2.018 1.00 0.00 C ATOM 247 CE1 TYR A 16 -7.941 0.538 3.561 1.00 0.00 C ATOM 248 CE2 TYR A 16 -9.102 1.093 1.551 1.00 0.00 C ATOM 249 CZ TYR A 16 -8.451 0.169 2.346 1.00 0.00 C ATOM 250 OH TYR A 16 -8.315 -1.122 1.935 1.00 0.00 O ATOM 0 H TYR A 16 -7.114 3.233 6.407 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.464 5.464 5.320 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.838 4.470 3.592 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.164 4.766 3.166 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.669 2.098 4.955 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.726 3.126 1.415 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.431 -0.189 4.176 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.506 0.811 0.590 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.511 -1.511 2.339 1.00 0.00 H new ATOM 351 N LYS A 23 -9.086 1.380 9.809 1.00 0.00 N ATOM 352 CA LYS A 23 -7.878 0.820 10.293 1.00 0.00 C ATOM 353 C LYS A 23 -6.749 1.205 9.363 1.00 0.00 C ATOM 354 O LYS A 23 -6.978 1.765 8.246 1.00 0.00 O ATOM 355 CB LYS A 23 -7.945 -0.689 10.444 1.00 0.00 C ATOM 356 CG LYS A 23 -8.016 -1.456 9.167 1.00 0.00 C ATOM 357 CD LYS A 23 -7.755 -2.900 9.444 1.00 0.00 C ATOM 358 CE LYS A 23 -8.900 -3.552 10.186 1.00 0.00 C ATOM 359 NZ LYS A 23 -8.624 -4.966 10.490 1.00 0.00 N ATOM 0 HA LYS A 23 -7.703 1.221 11.291 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.068 -1.021 11.000 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.818 -0.939 11.047 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.998 -1.333 8.710 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.283 -1.072 8.457 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.587 -3.425 8.503 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.841 -2.997 10.030 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.086 -3.011 11.114 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.808 -3.480 9.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.433 -5.376 10.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.472 -5.488 9.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.772 -5.034 11.083 1.00 0.00 H new ATOM 373 N ILE A 24 -5.562 1.006 9.826 1.00 0.00 N ATOM 374 CA ILE A 24 -4.406 1.232 9.047 1.00 0.00 C ATOM 375 C ILE A 24 -3.771 -0.133 8.775 1.00 0.00 C ATOM 376 O ILE A 24 -3.474 -0.893 9.701 1.00 0.00 O ATOM 377 CB ILE A 24 -3.436 2.157 9.805 1.00 0.00 C ATOM 378 CG1 ILE A 24 -4.168 3.425 10.213 1.00 0.00 C ATOM 379 CG2 ILE A 24 -2.269 2.526 8.921 1.00 0.00 C ATOM 380 CD1 ILE A 24 -3.429 4.258 11.219 1.00 0.00 C ATOM 0 H ILE A 24 -5.371 0.676 10.772 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.652 1.723 8.105 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.067 1.636 10.688 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.354 4.027 9.324 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.141 3.155 10.624 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.590 3.180 9.468 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.739 1.622 8.622 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.634 3.043 8.033 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.016 5.145 11.459 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.266 3.675 12.125 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.467 4.561 10.805 1.00 0.00 H new ATOM 392 N TYR A 25 -3.570 -0.427 7.532 1.00 0.00 N ATOM 393 CA TYR A 25 -3.087 -1.719 7.098 1.00 0.00 C ATOM 394 C TYR A 25 -1.651 -1.595 6.633 1.00 0.00 C ATOM 395 O TYR A 25 -1.144 -0.489 6.430 1.00 0.00 O ATOM 396 CB TYR A 25 -3.847 -2.209 5.870 1.00 0.00 C ATOM 397 CG TYR A 25 -5.340 -2.482 5.940 1.00 0.00 C ATOM 398 CD1 TYR A 25 -6.268 -1.458 5.893 1.00 0.00 C ATOM 399 CD2 TYR A 25 -5.814 -3.790 5.925 1.00 0.00 C ATOM 400 CE1 TYR A 25 -7.625 -1.729 5.827 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.166 -4.064 5.881 1.00 0.00 C ATOM 402 CZ TYR A 25 -8.066 -3.027 5.822 1.00 0.00 C ATOM 403 OH TYR A 25 -9.420 -3.287 5.724 1.00 0.00 O ATOM 0 H TYR A 25 -3.737 0.228 6.768 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.207 -2.399 7.942 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.692 -1.472 5.082 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.367 -3.131 5.543 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.930 -0.432 5.908 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.109 -4.608 5.948 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.336 -0.917 5.779 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.514 -5.086 5.893 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.569 -4.256 5.733 1.00 0.00 H new ATOM 413 N GLU A 26 -1.010 -2.716 6.483 1.00 0.00 N ATOM 414 CA GLU A 26 0.293 -2.799 5.890 1.00 0.00 C ATOM 415 C GLU A 26 0.160 -3.643 4.631 1.00 0.00 C ATOM 416 O GLU A 26 -0.324 -4.784 4.686 1.00 0.00 O ATOM 417 CB GLU A 26 1.287 -3.394 6.868 1.00 0.00 C ATOM 418 CG GLU A 26 1.494 -2.513 8.083 1.00 0.00 C ATOM 419 CD GLU A 26 2.466 -3.085 9.052 1.00 0.00 C ATOM 420 OE1 GLU A 26 3.683 -2.931 8.843 1.00 0.00 O ATOM 421 OE2 GLU A 26 2.034 -3.678 10.060 1.00 0.00 O ATOM 0 H GLU A 26 -1.386 -3.618 6.776 1.00 0.00 H new ATOM 0 HA GLU A 26 0.672 -1.810 5.633 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.936 -4.375 7.188 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.242 -3.546 6.365 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.845 -1.533 7.760 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.537 -2.360 8.583 1.00 0.00 H new ATOM 428 N ALA A 27 0.549 -3.090 3.520 1.00 0.00 N ATOM 429 CA ALA A 27 0.308 -3.703 2.234 1.00 0.00 C ATOM 430 C ALA A 27 1.552 -3.761 1.408 1.00 0.00 C ATOM 431 O ALA A 27 2.616 -3.396 1.853 1.00 0.00 O ATOM 432 CB ALA A 27 -0.727 -2.898 1.478 1.00 0.00 C ATOM 0 H ALA A 27 1.044 -2.199 3.473 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.042 -4.720 2.414 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.909 -3.360 0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.656 -2.873 2.048 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.362 -1.881 1.333 1.00 0.00 H new ATOM 438 N SER A 28 1.414 -4.271 0.228 1.00 0.00 N ATOM 439 CA SER A 28 2.446 -4.254 -0.752 1.00 0.00 C ATOM 440 C SER A 28 1.820 -3.845 -2.076 1.00 0.00 C ATOM 441 O SER A 28 0.710 -4.301 -2.405 1.00 0.00 O ATOM 442 CB SER A 28 3.107 -5.622 -0.844 1.00 0.00 C ATOM 443 OG SER A 28 3.573 -6.016 0.437 1.00 0.00 O ATOM 0 H SER A 28 0.556 -4.723 -0.088 1.00 0.00 H new ATOM 0 HA SER A 28 3.226 -3.542 -0.483 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.396 -6.355 -1.224 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.938 -5.588 -1.549 1.00 0.00 H new ATOM 0 HG SER A 28 3.996 -6.898 0.374 1.00 0.00 H new ATOM 449 N ILE A 29 2.480 -2.947 -2.786 1.00 0.00 N ATOM 450 CA ILE A 29 1.979 -2.437 -4.059 1.00 0.00 C ATOM 451 C ILE A 29 1.953 -3.565 -5.070 1.00 0.00 C ATOM 452 O ILE A 29 2.974 -4.216 -5.298 1.00 0.00 O ATOM 453 CB ILE A 29 2.861 -1.277 -4.607 1.00 0.00 C ATOM 454 CG1 ILE A 29 3.026 -0.157 -3.559 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.285 -0.712 -5.913 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.726 0.444 -3.068 1.00 0.00 C ATOM 0 H ILE A 29 3.375 -2.549 -2.502 1.00 0.00 H new ATOM 0 HA ILE A 29 0.976 -2.045 -3.893 1.00 0.00 H new ATOM 0 HB ILE A 29 3.847 -1.689 -4.820 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.573 -0.555 -2.704 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.639 0.636 -3.988 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.922 0.096 -6.272 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.243 -1.501 -6.664 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.280 -0.329 -5.732 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.939 1.222 -2.335 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.184 0.876 -3.909 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.117 -0.333 -2.606 1.00 0.00 H new ATOM 468 N LYS A 30 0.806 -3.802 -5.647 1.00 0.00 N ATOM 469 CA LYS A 30 0.644 -4.884 -6.572 1.00 0.00 C ATOM 470 C LYS A 30 0.614 -4.325 -7.996 1.00 0.00 C ATOM 471 O LYS A 30 1.294 -4.829 -8.875 1.00 0.00 O ATOM 472 CB LYS A 30 -0.636 -5.674 -6.189 1.00 0.00 C ATOM 473 CG LYS A 30 -0.762 -7.084 -6.776 1.00 0.00 C ATOM 474 CD LYS A 30 -1.138 -7.109 -8.239 1.00 0.00 C ATOM 475 CE LYS A 30 -2.570 -6.639 -8.460 1.00 0.00 C ATOM 476 NZ LYS A 30 -3.557 -7.456 -7.701 1.00 0.00 N ATOM 0 H LYS A 30 -0.038 -3.251 -5.488 1.00 0.00 H new ATOM 0 HA LYS A 30 1.479 -5.583 -6.528 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.679 -5.750 -5.103 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.504 -5.094 -6.503 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.186 -7.607 -6.646 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.511 -7.637 -6.209 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.455 -6.472 -8.801 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.023 -8.121 -8.627 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.658 -5.595 -8.159 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.805 -6.685 -9.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.384 -7.647 -8.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.119 -8.356 -7.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.858 -6.936 -6.852 1.00 0.00 H new ATOM 490 N SER A 31 -0.152 -3.278 -8.213 1.00 0.00 N ATOM 491 CA SER A 31 -0.211 -2.636 -9.503 1.00 0.00 C ATOM 492 C SER A 31 -0.588 -1.180 -9.275 1.00 0.00 C ATOM 493 O SER A 31 -1.091 -0.844 -8.199 1.00 0.00 O ATOM 494 CB SER A 31 -1.243 -3.354 -10.399 1.00 0.00 C ATOM 495 OG SER A 31 -1.279 -2.810 -11.710 1.00 0.00 O ATOM 0 H SER A 31 -0.747 -2.852 -7.503 1.00 0.00 H new ATOM 0 HA SER A 31 0.751 -2.688 -10.013 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.000 -4.415 -10.453 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.232 -3.276 -9.947 1.00 0.00 H new ATOM 0 HG SER A 31 -1.943 -3.292 -12.246 1.00 0.00 H new ATOM 501 N THR A 32 -0.323 -0.319 -10.226 1.00 0.00 N ATOM 502 CA THR A 32 -0.674 1.073 -10.086 1.00 0.00 C ATOM 503 C THR A 32 -1.331 1.534 -11.365 1.00 0.00 C ATOM 504 O THR A 32 -0.899 1.138 -12.454 1.00 0.00 O ATOM 505 CB THR A 32 0.563 1.934 -9.866 1.00 0.00 C ATOM 506 OG1 THR A 32 1.496 1.231 -9.045 1.00 0.00 O ATOM 507 CG2 THR A 32 0.179 3.191 -9.152 1.00 0.00 C ATOM 0 H THR A 32 0.135 -0.557 -11.106 1.00 0.00 H new ATOM 0 HA THR A 32 -1.339 1.174 -9.229 1.00 0.00 H new ATOM 0 HB THR A 32 1.006 2.166 -10.834 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.432 1.558 -8.123 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.065 3.806 -8.995 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.545 3.743 -9.751 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.264 2.941 -8.188 1.00 0.00 H new ATOM 515 N GLU A 33 -2.337 2.354 -11.242 1.00 0.00 N ATOM 516 CA GLU A 33 -3.052 2.895 -12.389 1.00 0.00 C ATOM 517 C GLU A 33 -3.516 4.293 -12.114 1.00 0.00 C ATOM 518 O GLU A 33 -3.597 4.714 -10.972 1.00 0.00 O ATOM 519 CB GLU A 33 -4.247 2.038 -12.825 1.00 0.00 C ATOM 520 CG GLU A 33 -3.867 0.736 -13.511 1.00 0.00 C ATOM 521 CD GLU A 33 -5.055 -0.036 -14.017 1.00 0.00 C ATOM 522 OE1 GLU A 33 -5.627 0.346 -15.058 1.00 0.00 O ATOM 523 OE2 GLU A 33 -5.420 -1.062 -13.407 1.00 0.00 O ATOM 0 H GLU A 33 -2.695 2.674 -10.342 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.337 2.892 -13.211 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.854 1.810 -11.949 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.871 2.623 -13.501 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.201 0.954 -14.346 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.309 0.114 -12.812 1.00 0.00 H new ATOM 530 N ILE A 34 -3.816 5.004 -13.146 1.00 0.00 N ATOM 531 CA ILE A 34 -4.253 6.360 -13.020 1.00 0.00 C ATOM 532 C ILE A 34 -5.728 6.424 -13.355 1.00 0.00 C ATOM 533 O ILE A 34 -6.156 6.008 -14.439 1.00 0.00 O ATOM 534 CB ILE A 34 -3.441 7.368 -13.913 1.00 0.00 C ATOM 535 CG1 ILE A 34 -1.965 7.521 -13.469 1.00 0.00 C ATOM 536 CG2 ILE A 34 -4.107 8.739 -13.942 1.00 0.00 C ATOM 537 CD1 ILE A 34 -1.102 6.287 -13.614 1.00 0.00 C ATOM 0 H ILE A 34 -3.766 4.664 -14.106 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.074 6.671 -11.991 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.441 6.940 -14.915 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.513 8.327 -14.047 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.950 7.831 -12.424 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.523 9.414 -14.567 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.113 8.646 -14.350 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.162 9.138 -12.929 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.090 6.509 -13.274 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.518 5.479 -13.012 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.075 5.983 -14.660 1.00 0.00 H new ATOM 549 N ASP A 35 -6.473 6.945 -12.447 1.00 0.00 N ATOM 550 CA ASP A 35 -7.908 7.014 -12.547 1.00 0.00 C ATOM 551 C ASP A 35 -8.372 8.418 -12.242 1.00 0.00 C ATOM 552 O ASP A 35 -8.163 8.912 -11.149 1.00 0.00 O ATOM 553 CB ASP A 35 -8.540 6.006 -11.576 1.00 0.00 C ATOM 554 CG ASP A 35 -10.048 6.089 -11.491 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.737 5.746 -12.481 1.00 0.00 O ATOM 556 OD2 ASP A 35 -10.572 6.434 -10.415 1.00 0.00 O ATOM 0 H ASP A 35 -6.103 7.349 -11.587 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.219 6.761 -13.561 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.259 4.998 -11.883 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.122 6.165 -10.582 1.00 0.00 H new ATOM 561 N ASP A 36 -8.926 9.077 -13.252 1.00 0.00 N ATOM 562 CA ASP A 36 -9.466 10.453 -13.140 1.00 0.00 C ATOM 563 C ASP A 36 -8.409 11.508 -12.832 1.00 0.00 C ATOM 564 O ASP A 36 -8.720 12.570 -12.295 1.00 0.00 O ATOM 565 CB ASP A 36 -10.655 10.558 -12.152 1.00 0.00 C ATOM 566 CG ASP A 36 -11.984 10.209 -12.782 1.00 0.00 C ATOM 567 OD1 ASP A 36 -12.493 11.020 -13.583 1.00 0.00 O ATOM 568 OD2 ASP A 36 -12.569 9.154 -12.467 1.00 0.00 O ATOM 0 H ASP A 36 -9.021 8.680 -14.187 1.00 0.00 H new ATOM 0 HA ASP A 36 -9.845 10.673 -14.138 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -10.476 9.895 -11.306 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.703 11.573 -11.757 1.00 0.00 H new ATOM 573 N GLY A 37 -7.172 11.242 -13.199 1.00 0.00 N ATOM 574 CA GLY A 37 -6.120 12.229 -13.003 1.00 0.00 C ATOM 575 C GLY A 37 -5.240 11.922 -11.818 1.00 0.00 C ATOM 576 O GLY A 37 -4.119 12.432 -11.711 1.00 0.00 O ATOM 0 H GLY A 37 -6.870 10.367 -13.628 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.505 12.281 -13.902 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.572 13.212 -12.869 1.00 0.00 H new ATOM 580 N GLU A 38 -5.717 11.080 -10.949 1.00 0.00 N ATOM 581 CA GLU A 38 -4.982 10.697 -9.772 1.00 0.00 C ATOM 582 C GLU A 38 -4.509 9.285 -9.907 1.00 0.00 C ATOM 583 O GLU A 38 -5.108 8.483 -10.625 1.00 0.00 O ATOM 584 CB GLU A 38 -5.829 10.880 -8.515 1.00 0.00 C ATOM 585 CG GLU A 38 -7.228 10.304 -8.619 1.00 0.00 C ATOM 586 CD GLU A 38 -8.015 10.429 -7.351 1.00 0.00 C ATOM 587 OE1 GLU A 38 -8.146 11.546 -6.821 1.00 0.00 O ATOM 588 OE2 GLU A 38 -8.549 9.423 -6.874 1.00 0.00 O ATOM 0 H GLU A 38 -6.631 10.635 -11.034 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.112 11.346 -9.674 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.317 10.412 -7.674 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.902 11.944 -8.291 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.763 10.810 -9.422 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.161 9.252 -8.895 1.00 0.00 H new ATOM 595 N VAL A 39 -3.441 8.986 -9.256 1.00 0.00 N ATOM 596 CA VAL A 39 -2.878 7.692 -9.341 1.00 0.00 C ATOM 597 C VAL A 39 -3.291 6.848 -8.153 1.00 0.00 C ATOM 598 O VAL A 39 -3.114 7.228 -6.975 1.00 0.00 O ATOM 599 CB VAL A 39 -1.340 7.735 -9.557 1.00 0.00 C ATOM 600 CG1 VAL A 39 -0.630 8.462 -8.424 1.00 0.00 C ATOM 601 CG2 VAL A 39 -0.778 6.339 -9.796 1.00 0.00 C ATOM 0 H VAL A 39 -2.936 9.633 -8.651 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.280 7.206 -10.230 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.148 8.314 -10.460 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.443 8.470 -8.613 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.996 9.487 -8.364 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.829 7.950 -7.482 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.300 6.401 -9.944 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.990 5.709 -8.932 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.241 5.907 -10.683 1.00 0.00 H new ATOM 611 N LEU A 40 -3.895 5.747 -8.469 1.00 0.00 N ATOM 612 CA LEU A 40 -4.396 4.839 -7.508 1.00 0.00 C ATOM 613 C LEU A 40 -3.557 3.612 -7.529 1.00 0.00 C ATOM 614 O LEU A 40 -3.101 3.156 -8.589 1.00 0.00 O ATOM 615 CB LEU A 40 -5.844 4.460 -7.805 1.00 0.00 C ATOM 616 CG LEU A 40 -6.839 5.606 -7.934 1.00 0.00 C ATOM 617 CD1 LEU A 40 -8.236 5.057 -8.115 1.00 0.00 C ATOM 618 CD2 LEU A 40 -6.775 6.519 -6.729 1.00 0.00 C ATOM 0 H LEU A 40 -4.054 5.454 -9.433 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.363 5.315 -6.528 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.862 3.888 -8.732 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.191 3.796 -7.013 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.576 6.196 -8.812 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.942 5.882 -8.207 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.273 4.446 -9.017 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.502 4.446 -7.252 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.495 7.328 -6.847 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.012 5.951 -5.829 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.772 6.936 -6.641 1.00 0.00 H new ATOM 630 N TYR A 41 -3.342 3.090 -6.403 1.00 0.00 N ATOM 631 CA TYR A 41 -2.558 1.941 -6.255 1.00 0.00 C ATOM 632 C TYR A 41 -3.438 0.810 -5.903 1.00 0.00 C ATOM 633 O TYR A 41 -4.419 0.971 -5.167 1.00 0.00 O ATOM 634 CB TYR A 41 -1.497 2.143 -5.175 1.00 0.00 C ATOM 635 CG TYR A 41 -0.463 3.184 -5.524 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.763 4.534 -5.486 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.811 2.812 -5.892 1.00 0.00 C ATOM 638 CE1 TYR A 41 0.178 5.479 -5.803 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.761 3.752 -6.213 1.00 0.00 C ATOM 640 CZ TYR A 41 1.438 5.086 -6.165 1.00 0.00 C ATOM 641 OH TYR A 41 2.380 6.032 -6.484 1.00 0.00 O ATOM 0 H TYR A 41 -3.716 3.457 -5.528 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.042 1.732 -7.192 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.988 2.430 -4.245 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.995 1.193 -4.990 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.756 4.849 -5.202 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.068 1.764 -5.929 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.074 6.529 -5.767 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.755 3.444 -6.501 1.00 0.00 H new ATOM 0 HH TYR A 41 3.222 5.589 -6.718 1.00 0.00 H new ATOM 651 N LEU A 42 -3.118 -0.306 -6.424 1.00 0.00 N ATOM 652 CA LEU A 42 -3.805 -1.489 -6.118 1.00 0.00 C ATOM 653 C LEU A 42 -2.819 -2.224 -5.268 1.00 0.00 C ATOM 654 O LEU A 42 -1.744 -2.630 -5.746 1.00 0.00 O ATOM 655 CB LEU A 42 -4.112 -2.280 -7.404 1.00 0.00 C ATOM 656 CG LEU A 42 -5.320 -3.238 -7.373 1.00 0.00 C ATOM 657 CD1 LEU A 42 -5.405 -4.052 -8.645 1.00 0.00 C ATOM 658 CD2 LEU A 42 -5.326 -4.138 -6.161 1.00 0.00 C ATOM 0 H LEU A 42 -2.354 -0.424 -7.090 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.765 -1.326 -5.629 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.270 -1.564 -8.211 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.227 -2.861 -7.662 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.207 -2.609 -7.302 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.266 -4.718 -8.594 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.514 -3.383 -9.499 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.496 -4.642 -8.761 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.200 -4.789 -6.195 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.421 -4.745 -6.154 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.362 -3.530 -5.257 1.00 0.00 H new ATOM 670 N VAL A 43 -3.130 -2.342 -4.038 1.00 0.00 N ATOM 671 CA VAL A 43 -2.228 -2.870 -3.076 1.00 0.00 C ATOM 672 C VAL A 43 -2.830 -4.123 -2.515 1.00 0.00 C ATOM 673 O VAL A 43 -4.051 -4.285 -2.528 1.00 0.00 O ATOM 674 CB VAL A 43 -1.992 -1.825 -1.918 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.586 -0.480 -2.488 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.226 -1.664 -1.024 1.00 0.00 C ATOM 0 H VAL A 43 -4.036 -2.071 -3.656 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.267 -3.085 -3.543 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.183 -2.213 -1.298 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.428 0.227 -1.674 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.663 -0.590 -3.058 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.375 -0.109 -3.143 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.016 -0.935 -0.242 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.068 -1.319 -1.624 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.473 -2.623 -0.569 1.00 0.00 H new ATOM 686 N HIS A 44 -2.011 -5.031 -2.103 1.00 0.00 N ATOM 687 CA HIS A 44 -2.523 -6.198 -1.467 1.00 0.00 C ATOM 688 C HIS A 44 -1.883 -6.376 -0.133 1.00 0.00 C ATOM 689 O HIS A 44 -0.686 -6.113 0.035 1.00 0.00 O ATOM 690 CB HIS A 44 -2.497 -7.504 -2.340 1.00 0.00 C ATOM 691 CG HIS A 44 -1.152 -8.070 -2.761 1.00 0.00 C ATOM 692 ND1 HIS A 44 -0.996 -8.830 -3.901 1.00 0.00 N ATOM 693 CD2 HIS A 44 0.064 -8.066 -2.161 1.00 0.00 C ATOM 694 CE1 HIS A 44 0.247 -9.261 -3.976 1.00 0.00 C ATOM 695 NE2 HIS A 44 0.909 -8.812 -2.932 1.00 0.00 N ATOM 0 H HIS A 44 -0.996 -4.990 -2.193 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.590 -6.024 -1.325 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.025 -8.282 -1.788 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.072 -7.309 -3.245 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.318 -7.563 -1.240 1.00 0.00 H new ATOM 0 HE1 HIS A 44 0.654 -9.879 -4.763 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.893 -8.992 -2.731 1.00 0.00 H new ATOM 704 N TYR A 45 -2.670 -6.733 0.811 1.00 0.00 N ATOM 705 CA TYR A 45 -2.208 -6.982 2.142 1.00 0.00 C ATOM 706 C TYR A 45 -1.668 -8.389 2.154 1.00 0.00 C ATOM 707 O TYR A 45 -2.362 -9.306 1.758 1.00 0.00 O ATOM 708 CB TYR A 45 -3.370 -6.779 3.125 1.00 0.00 C ATOM 709 CG TYR A 45 -4.063 -5.450 2.879 1.00 0.00 C ATOM 710 CD1 TYR A 45 -3.366 -4.273 3.002 1.00 0.00 C ATOM 711 CD2 TYR A 45 -5.382 -5.380 2.441 1.00 0.00 C ATOM 712 CE1 TYR A 45 -3.947 -3.059 2.714 1.00 0.00 C ATOM 713 CE2 TYR A 45 -5.967 -4.162 2.137 1.00 0.00 C ATOM 714 CZ TYR A 45 -5.235 -3.008 2.280 1.00 0.00 C ATOM 715 OH TYR A 45 -5.785 -1.796 1.974 1.00 0.00 O ATOM 0 H TYR A 45 -3.674 -6.866 0.688 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.419 -6.296 2.451 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -4.087 -7.593 3.019 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.996 -6.815 4.148 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -2.338 -4.301 3.332 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.957 -6.288 2.337 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -3.380 -2.147 2.833 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -6.989 -4.120 1.791 1.00 0.00 H new ATOM 0 HH TYR A 45 -5.915 -1.731 1.005 1.00 0.00 H new ATOM 864 N GLU A 54 -6.925 -4.148 -2.668 1.00 0.00 N ATOM 865 CA GLU A 54 -7.767 -2.978 -2.589 1.00 0.00 C ATOM 866 C GLU A 54 -7.069 -1.780 -3.235 1.00 0.00 C ATOM 867 O GLU A 54 -5.842 -1.757 -3.380 1.00 0.00 O ATOM 868 CB GLU A 54 -8.165 -2.686 -1.129 1.00 0.00 C ATOM 869 CG GLU A 54 -9.151 -1.532 -0.957 1.00 0.00 C ATOM 870 CD GLU A 54 -10.438 -1.732 -1.702 1.00 0.00 C ATOM 871 OE1 GLU A 54 -10.499 -1.401 -2.899 1.00 0.00 O ATOM 872 OE2 GLU A 54 -11.422 -2.192 -1.095 1.00 0.00 O ATOM 0 HA GLU A 54 -8.686 -3.169 -3.142 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.602 -3.587 -0.698 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.263 -2.464 -0.558 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.369 -1.406 0.103 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.682 -0.609 -1.298 1.00 0.00 H new ATOM 879 N TRP A 55 -7.867 -0.824 -3.627 1.00 0.00 N ATOM 880 CA TRP A 55 -7.434 0.382 -4.277 1.00 0.00 C ATOM 881 C TRP A 55 -7.370 1.536 -3.312 1.00 0.00 C ATOM 882 O TRP A 55 -8.358 1.844 -2.633 1.00 0.00 O ATOM 883 CB TRP A 55 -8.423 0.727 -5.351 1.00 0.00 C ATOM 884 CG TRP A 55 -8.400 -0.225 -6.496 1.00 0.00 C ATOM 885 CD1 TRP A 55 -9.015 -1.436 -6.575 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.698 -0.044 -7.724 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.751 -2.015 -7.788 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.942 -1.176 -8.515 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.890 0.975 -8.232 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -7.402 -1.318 -9.790 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -6.353 0.834 -9.491 1.00 0.00 C ATOM 892 CH2 TRP A 55 -6.611 -0.303 -10.258 1.00 0.00 C ATOM 0 H TRP A 55 -8.878 -0.866 -3.497 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.438 0.212 -4.686 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.425 0.745 -4.922 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -8.215 1.732 -5.718 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.621 -1.876 -5.797 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -9.099 -2.922 -8.101 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.690 1.860 -7.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.599 -2.196 -10.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -5.723 1.614 -9.891 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -6.177 -0.384 -11.243 1.00 0.00 H new ATOM 903 N VAL A 56 -6.231 2.169 -3.257 1.00 0.00 N ATOM 904 CA VAL A 56 -6.025 3.351 -2.434 1.00 0.00 C ATOM 905 C VAL A 56 -5.213 4.379 -3.198 1.00 0.00 C ATOM 906 O VAL A 56 -4.439 4.031 -4.080 1.00 0.00 O ATOM 907 CB VAL A 56 -5.329 3.040 -1.072 1.00 0.00 C ATOM 908 CG1 VAL A 56 -6.250 2.245 -0.174 1.00 0.00 C ATOM 909 CG2 VAL A 56 -4.022 2.283 -1.280 1.00 0.00 C ATOM 0 H VAL A 56 -5.405 1.884 -3.784 1.00 0.00 H new ATOM 0 HA VAL A 56 -7.015 3.744 -2.202 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.100 3.992 -0.592 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -5.747 2.038 0.771 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.157 2.818 0.016 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -6.510 1.305 -0.660 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.561 2.081 -0.313 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -4.224 1.341 -1.790 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.345 2.885 -1.886 1.00 0.00 H new ATOM 919 N LYS A 57 -5.401 5.625 -2.883 1.00 0.00 N ATOM 920 CA LYS A 57 -4.691 6.686 -3.543 1.00 0.00 C ATOM 921 C LYS A 57 -3.394 6.946 -2.788 1.00 0.00 C ATOM 922 O LYS A 57 -3.296 6.632 -1.597 1.00 0.00 O ATOM 923 CB LYS A 57 -5.574 7.943 -3.590 1.00 0.00 C ATOM 924 CG LYS A 57 -5.007 9.125 -4.366 1.00 0.00 C ATOM 925 CD LYS A 57 -5.990 10.281 -4.343 1.00 0.00 C ATOM 926 CE LYS A 57 -5.430 11.533 -4.988 1.00 0.00 C ATOM 927 NZ LYS A 57 -6.444 12.596 -5.053 1.00 0.00 N ATOM 0 H LYS A 57 -6.050 5.938 -2.161 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.450 6.408 -4.569 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -6.535 7.673 -4.028 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.770 8.265 -2.567 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.058 9.435 -3.929 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.803 8.831 -5.396 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.903 9.987 -4.860 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.264 10.500 -3.311 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.568 11.883 -4.420 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.077 11.301 -5.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.974 13.523 -5.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.024 12.471 -5.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.053 12.547 -4.211 1.00 0.00 H new ATOM 941 N ALA A 58 -2.425 7.543 -3.476 1.00 0.00 N ATOM 942 CA ALA A 58 -1.081 7.820 -2.949 1.00 0.00 C ATOM 943 C ALA A 58 -1.117 8.588 -1.635 1.00 0.00 C ATOM 944 O ALA A 58 -0.270 8.398 -0.770 1.00 0.00 O ATOM 945 CB ALA A 58 -0.294 8.623 -3.968 1.00 0.00 C ATOM 0 H ALA A 58 -2.550 7.857 -4.438 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.604 6.858 -2.759 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.703 8.829 -3.578 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.211 8.054 -4.894 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -0.808 9.564 -4.165 1.00 0.00 H new ATOM 951 N ASP A 59 -2.136 9.415 -1.492 1.00 0.00 N ATOM 952 CA ASP A 59 -2.289 10.304 -0.332 1.00 0.00 C ATOM 953 C ASP A 59 -2.684 9.563 0.932 1.00 0.00 C ATOM 954 O ASP A 59 -2.634 10.123 2.029 1.00 0.00 O ATOM 955 CB ASP A 59 -3.314 11.399 -0.611 1.00 0.00 C ATOM 956 CG ASP A 59 -2.901 12.325 -1.716 1.00 0.00 C ATOM 957 OD1 ASP A 59 -2.151 13.277 -1.459 1.00 0.00 O ATOM 958 OD2 ASP A 59 -3.338 12.134 -2.853 1.00 0.00 O ATOM 0 H ASP A 59 -2.889 9.497 -2.175 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.308 10.749 -0.167 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -4.268 10.938 -0.869 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.475 11.978 0.299 1.00 0.00 H new ATOM 963 N ARG A 60 -3.095 8.329 0.789 1.00 0.00 N ATOM 964 CA ARG A 60 -3.472 7.521 1.933 1.00 0.00 C ATOM 965 C ARG A 60 -2.444 6.472 2.229 1.00 0.00 C ATOM 966 O ARG A 60 -2.660 5.592 3.079 1.00 0.00 O ATOM 967 CB ARG A 60 -4.793 6.838 1.727 1.00 0.00 C ATOM 968 CG ARG A 60 -6.013 7.647 2.074 1.00 0.00 C ATOM 969 CD ARG A 60 -7.168 6.698 2.114 1.00 0.00 C ATOM 970 NE ARG A 60 -8.384 7.234 2.732 1.00 0.00 N ATOM 971 CZ ARG A 60 -9.596 7.291 2.139 1.00 0.00 C ATOM 972 NH1 ARG A 60 -9.748 6.916 0.869 1.00 0.00 N ATOM 973 NH2 ARG A 60 -10.650 7.717 2.828 1.00 0.00 N ATOM 0 H ARG A 60 -3.179 7.855 -0.110 1.00 0.00 H new ATOM 0 HA ARG A 60 -3.548 8.211 2.773 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.865 6.538 0.682 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.805 5.925 2.323 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.887 8.142 3.037 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -6.181 8.429 1.333 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -7.401 6.389 1.095 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -6.866 5.803 2.657 1.00 0.00 H new ATOM 0 HE ARG A 60 -8.309 7.592 3.684 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -8.945 6.582 0.336 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -10.668 6.963 0.430 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -10.542 8.000 3.802 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -11.567 7.761 2.383 1.00 0.00 H new ATOM 987 N ILE A 61 -1.344 6.547 1.561 1.00 0.00 N ATOM 988 CA ILE A 61 -0.330 5.573 1.731 1.00 0.00 C ATOM 989 C ILE A 61 0.832 6.198 2.468 1.00 0.00 C ATOM 990 O ILE A 61 1.187 7.354 2.222 1.00 0.00 O ATOM 991 CB ILE A 61 0.149 5.012 0.356 1.00 0.00 C ATOM 992 CG1 ILE A 61 -1.037 4.444 -0.433 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.204 3.936 0.548 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.657 3.843 -1.769 1.00 0.00 C ATOM 0 H ILE A 61 -1.126 7.281 0.887 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.734 4.741 2.307 1.00 0.00 H new ATOM 0 HB ILE A 61 0.590 5.834 -0.208 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.529 3.681 0.170 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.765 5.239 -0.598 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.522 3.561 -0.425 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.062 4.357 1.073 1.00 0.00 H new ATOM 0 HG23 ILE A 61 0.786 3.117 1.134 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.551 3.464 -2.265 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.193 4.607 -2.393 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.046 3.025 -1.613 1.00 0.00 H new ATOM 1006 N ILE A 62 1.410 5.455 3.359 1.00 0.00 N ATOM 1007 CA ILE A 62 2.562 5.899 4.051 1.00 0.00 C ATOM 1008 C ILE A 62 3.696 5.110 3.473 1.00 0.00 C ATOM 1009 O ILE A 62 3.809 3.889 3.685 1.00 0.00 O ATOM 1010 CB ILE A 62 2.543 5.665 5.606 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.284 6.236 6.310 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.802 6.245 6.239 1.00 0.00 C ATOM 1013 CD1 ILE A 62 0.046 5.343 6.264 1.00 0.00 C ATOM 0 H ILE A 62 1.090 4.523 3.622 1.00 0.00 H new ATOM 0 HA ILE A 62 2.637 6.979 3.927 1.00 0.00 H new ATOM 0 HB ILE A 62 2.511 4.585 5.750 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.530 6.433 7.353 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.037 7.195 5.854 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.778 6.077 7.316 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.680 5.758 5.815 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.850 7.316 6.039 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.776 5.834 6.784 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.236 5.165 5.226 1.00 0.00 H new ATOM 0 HD13 ILE A 62 0.265 4.392 6.749 1.00 0.00 H new ATOM 1025 N TRP A 63 4.458 5.773 2.675 1.00 0.00 N ATOM 1026 CA TRP A 63 5.571 5.180 2.015 1.00 0.00 C ATOM 1027 C TRP A 63 6.745 5.172 2.943 1.00 0.00 C ATOM 1028 O TRP A 63 7.086 6.224 3.497 1.00 0.00 O ATOM 1029 CB TRP A 63 5.913 5.981 0.755 1.00 0.00 C ATOM 1030 CG TRP A 63 4.811 5.990 -0.251 1.00 0.00 C ATOM 1031 CD1 TRP A 63 3.764 6.868 -0.329 1.00 0.00 C ATOM 1032 CD2 TRP A 63 4.647 5.069 -1.317 1.00 0.00 C ATOM 1033 NE1 TRP A 63 2.955 6.536 -1.381 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.480 5.431 -2.006 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.380 3.967 -1.755 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 3.031 4.727 -3.107 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 4.934 3.268 -2.848 1.00 0.00 C ATOM 1038 CH2 TRP A 63 3.771 3.648 -3.512 1.00 0.00 C ATOM 0 H TRP A 63 4.324 6.761 2.458 1.00 0.00 H new ATOM 0 HA TRP A 63 5.324 4.158 1.729 1.00 0.00 H new ATOM 0 HB2 TRP A 63 6.148 7.007 1.037 1.00 0.00 H new ATOM 0 HB3 TRP A 63 6.810 5.563 0.298 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.601 7.700 0.341 1.00 0.00 H new ATOM 0 HE1 TRP A 63 2.104 7.027 -1.656 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.283 3.669 -1.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 2.131 5.017 -3.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 5.492 2.412 -3.198 1.00 0.00 H new ATOM 0 HH2 TRP A 63 3.444 3.077 -4.369 1.00 0.00 H new ATOM 1049 N PRO A 64 7.353 4.001 3.201 1.00 0.00 N ATOM 1050 CA PRO A 64 8.553 3.953 3.993 1.00 0.00 C ATOM 1051 C PRO A 64 9.644 4.691 3.244 1.00 0.00 C ATOM 1052 O PRO A 64 10.060 4.281 2.133 1.00 0.00 O ATOM 1053 CB PRO A 64 8.878 2.458 4.100 1.00 0.00 C ATOM 1054 CG PRO A 64 7.606 1.768 3.758 1.00 0.00 C ATOM 1055 CD PRO A 64 6.908 2.664 2.782 1.00 0.00 C ATOM 0 HA PRO A 64 8.454 4.412 4.977 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.677 2.177 3.414 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.212 2.197 5.104 1.00 0.00 H new ATOM 0 HG2 PRO A 64 7.798 0.788 3.322 1.00 0.00 H new ATOM 0 HG3 PRO A 64 6.996 1.607 4.647 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.195 2.445 1.753 1.00 0.00 H new ATOM 0 HD3 PRO A 64 5.824 2.561 2.840 1.00 0.00 H new