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 Single : A 8 THR OG1 : rot -12:sc= 0.776 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= 1.19 (180deg=1.05) USER MOD Single : A 13 LYS NZ :NH3+ -121:sc= -0.0412 (180deg=-0.291) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 47:sc= 1.24 USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= -0.0118 (180deg=-0.217) USER MOD Single : A 25 TYR OH : rot -40:sc= -0.794 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= -0.154 USER MOD Single : A 32 THR OG1 : rot -100:sc= 0.461 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 TYR OH : rot 30:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -105:sc= 0.29 (180deg=-0.0823) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 6.593 -3.347 -7.434 1.00 0.00 N ATOM 107 CA THR A 8 6.284 -4.498 -6.647 1.00 0.00 C ATOM 108 C THR A 8 7.433 -4.857 -5.701 1.00 0.00 C ATOM 109 O THR A 8 8.614 -4.565 -5.977 1.00 0.00 O ATOM 110 CB THR A 8 5.967 -5.654 -7.587 1.00 0.00 C ATOM 111 OG1 THR A 8 6.732 -5.471 -8.797 1.00 0.00 O ATOM 112 CG2 THR A 8 4.483 -5.691 -7.915 1.00 0.00 C ATOM 0 HA THR A 8 5.419 -4.284 -6.020 1.00 0.00 H new ATOM 0 HB THR A 8 6.228 -6.598 -7.108 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.114 -4.569 -8.809 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.280 -6.524 -8.588 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.910 -5.818 -6.996 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.193 -4.757 -8.397 1.00 0.00 H new ATOM 120 N GLY A 9 7.093 -5.461 -4.582 1.00 0.00 N ATOM 121 CA GLY A 9 8.083 -5.804 -3.588 1.00 0.00 C ATOM 122 C GLY A 9 8.149 -4.750 -2.517 1.00 0.00 C ATOM 123 O GLY A 9 8.862 -4.890 -1.513 1.00 0.00 O ATOM 0 H GLY A 9 6.138 -5.724 -4.340 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.839 -6.768 -3.142 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.059 -5.910 -4.061 1.00 0.00 H new ATOM 127 N THR A 10 7.426 -3.684 -2.736 1.00 0.00 N ATOM 128 CA THR A 10 7.383 -2.604 -1.813 1.00 0.00 C ATOM 129 C THR A 10 6.218 -2.809 -0.869 1.00 0.00 C ATOM 130 O THR A 10 5.053 -2.869 -1.315 1.00 0.00 O ATOM 131 CB THR A 10 7.143 -1.289 -2.554 1.00 0.00 C ATOM 132 OG1 THR A 10 7.921 -1.264 -3.763 1.00 0.00 O ATOM 133 CG2 THR A 10 7.529 -0.098 -1.684 1.00 0.00 C ATOM 0 H THR A 10 6.851 -3.549 -3.567 1.00 0.00 H new ATOM 0 HA THR A 10 8.330 -2.567 -1.274 1.00 0.00 H new ATOM 0 HB THR A 10 6.082 -1.220 -2.793 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.763 -0.420 -4.236 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.349 0.827 -2.233 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.929 -0.102 -0.774 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.585 -0.166 -1.422 1.00 0.00 H new ATOM 141 N LYS A 11 6.497 -2.962 0.390 1.00 0.00 N ATOM 142 CA LYS A 11 5.441 -2.977 1.333 1.00 0.00 C ATOM 143 C LYS A 11 5.352 -1.595 1.902 1.00 0.00 C ATOM 144 O LYS A 11 6.377 -0.956 2.194 1.00 0.00 O ATOM 145 CB LYS A 11 5.546 -4.046 2.451 1.00 0.00 C ATOM 146 CG LYS A 11 6.544 -3.774 3.567 1.00 0.00 C ATOM 147 CD LYS A 11 6.261 -4.690 4.747 1.00 0.00 C ATOM 148 CE LYS A 11 7.148 -4.382 5.934 1.00 0.00 C ATOM 149 NZ LYS A 11 6.751 -5.172 7.116 1.00 0.00 N ATOM 0 H LYS A 11 7.434 -3.076 0.776 1.00 0.00 H new ATOM 0 HA LYS A 11 4.532 -3.271 0.808 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.560 -4.167 2.899 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.805 -4.998 1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.560 -3.935 3.206 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.478 -2.732 3.880 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.216 -4.590 5.040 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.409 -5.727 4.444 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.186 -4.598 5.681 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.091 -3.319 6.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.495 -5.112 7.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.862 -4.796 7.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.616 -6.166 6.840 1.00 0.00 H new ATOM 163 N VAL A 12 4.178 -1.123 1.984 1.00 0.00 N ATOM 164 CA VAL A 12 3.891 0.190 2.425 1.00 0.00 C ATOM 165 C VAL A 12 2.885 0.121 3.549 1.00 0.00 C ATOM 166 O VAL A 12 2.392 -0.963 3.903 1.00 0.00 O ATOM 167 CB VAL A 12 3.299 1.040 1.265 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.284 1.144 0.121 1.00 0.00 C ATOM 169 CG2 VAL A 12 1.997 0.436 0.763 1.00 0.00 C ATOM 0 H VAL A 12 3.346 -1.659 1.736 1.00 0.00 H new ATOM 0 HA VAL A 12 4.814 0.657 2.768 1.00 0.00 H new ATOM 0 HB VAL A 12 3.099 2.039 1.653 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.850 1.743 -0.680 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.201 1.618 0.472 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.512 0.146 -0.255 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.601 1.047 -0.048 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.181 -0.575 0.399 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.274 0.402 1.578 1.00 0.00 H new ATOM 179 N LYS A 13 2.576 1.240 4.082 1.00 0.00 N ATOM 180 CA LYS A 13 1.620 1.346 5.124 1.00 0.00 C ATOM 181 C LYS A 13 0.394 2.020 4.511 1.00 0.00 C ATOM 182 O LYS A 13 0.528 3.030 3.848 1.00 0.00 O ATOM 183 CB LYS A 13 2.233 2.199 6.219 1.00 0.00 C ATOM 184 CG LYS A 13 2.241 1.599 7.608 1.00 0.00 C ATOM 185 CD LYS A 13 0.851 1.449 8.145 1.00 0.00 C ATOM 186 CE LYS A 13 0.857 1.185 9.634 1.00 0.00 C ATOM 187 NZ LYS A 13 1.537 -0.071 10.002 1.00 0.00 N ATOM 0 H LYS A 13 2.987 2.131 3.803 1.00 0.00 H new ATOM 0 HA LYS A 13 1.335 0.385 5.553 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.261 2.429 5.939 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.694 3.146 6.258 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.730 0.625 7.583 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.825 2.232 8.276 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.280 2.354 7.937 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.348 0.630 7.631 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.346 2.017 10.141 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.171 1.152 9.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.871 -0.692 10.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.873 -0.549 9.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.347 0.141 10.619 1.00 0.00 H new ATOM 201 N VAL A 14 -0.765 1.459 4.690 1.00 0.00 N ATOM 202 CA VAL A 14 -1.969 1.970 4.033 1.00 0.00 C ATOM 203 C VAL A 14 -3.052 2.314 5.046 1.00 0.00 C ATOM 204 O VAL A 14 -3.271 1.580 5.987 1.00 0.00 O ATOM 205 CB VAL A 14 -2.530 0.923 3.014 1.00 0.00 C ATOM 206 CG1 VAL A 14 -3.832 1.383 2.388 1.00 0.00 C ATOM 207 CG2 VAL A 14 -1.516 0.634 1.927 1.00 0.00 C ATOM 0 H VAL A 14 -0.920 0.644 5.284 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.685 2.879 3.502 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.728 0.009 3.575 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.186 0.627 1.687 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.578 1.532 3.168 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.669 2.321 1.857 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.928 -0.096 1.230 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.284 1.555 1.392 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.606 0.235 2.375 1.00 0.00 H new ATOM 217 N LYS A 15 -3.695 3.431 4.857 1.00 0.00 N ATOM 218 CA LYS A 15 -4.805 3.829 5.682 1.00 0.00 C ATOM 219 C LYS A 15 -6.076 3.709 4.856 1.00 0.00 C ATOM 220 O LYS A 15 -6.045 3.902 3.646 1.00 0.00 O ATOM 221 CB LYS A 15 -4.619 5.274 6.163 1.00 0.00 C ATOM 222 CG LYS A 15 -5.731 5.781 7.082 1.00 0.00 C ATOM 223 CD LYS A 15 -5.499 7.220 7.528 1.00 0.00 C ATOM 224 CE LYS A 15 -4.257 7.351 8.397 1.00 0.00 C ATOM 225 NZ LYS A 15 -4.018 8.744 8.828 1.00 0.00 N ATOM 0 H LYS A 15 -3.463 4.098 4.121 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.867 3.187 6.561 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.667 5.350 6.689 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.556 5.928 5.294 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.687 5.713 6.564 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.797 5.137 7.959 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.398 7.860 6.651 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.369 7.573 8.082 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.362 6.714 9.275 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.390 6.990 7.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.162 8.783 9.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.891 9.349 7.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.833 9.082 9.379 1.00 0.00 H new ATOM 239 N TYR A 16 -7.161 3.365 5.494 1.00 0.00 N ATOM 240 CA TYR A 16 -8.439 3.220 4.838 1.00 0.00 C ATOM 241 C TYR A 16 -9.499 3.459 5.897 1.00 0.00 C ATOM 242 O TYR A 16 -9.569 2.704 6.877 1.00 0.00 O ATOM 243 CB TYR A 16 -8.546 1.794 4.297 1.00 0.00 C ATOM 244 CG TYR A 16 -9.658 1.522 3.304 1.00 0.00 C ATOM 245 CD1 TYR A 16 -9.465 1.744 1.944 1.00 0.00 C ATOM 246 CD2 TYR A 16 -10.870 0.993 3.713 1.00 0.00 C ATOM 247 CE1 TYR A 16 -10.448 1.444 1.020 1.00 0.00 C ATOM 248 CE2 TYR A 16 -11.868 0.699 2.798 1.00 0.00 C ATOM 249 CZ TYR A 16 -11.648 0.923 1.454 1.00 0.00 C ATOM 250 OH TYR A 16 -12.624 0.598 0.542 1.00 0.00 O ATOM 0 H TYR A 16 -7.187 3.174 6.496 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.560 3.919 4.011 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.598 1.538 3.824 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.673 1.118 5.143 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.528 2.159 1.604 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -11.041 0.806 4.763 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -10.277 1.616 -0.032 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.812 0.297 3.134 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.228 0.083 -0.192 1.00 0.00 H new ATOM 351 N LYS A 23 -8.861 1.376 9.429 1.00 0.00 N ATOM 352 CA LYS A 23 -7.662 0.693 9.824 1.00 0.00 C ATOM 353 C LYS A 23 -6.489 1.320 9.160 1.00 0.00 C ATOM 354 O LYS A 23 -6.642 2.123 8.214 1.00 0.00 O ATOM 355 CB LYS A 23 -7.639 -0.797 9.443 1.00 0.00 C ATOM 356 CG LYS A 23 -8.675 -1.688 10.059 1.00 0.00 C ATOM 357 CD LYS A 23 -10.017 -1.588 9.374 1.00 0.00 C ATOM 358 CE LYS A 23 -10.917 -2.681 9.856 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.117 -2.637 11.320 1.00 0.00 N ATOM 0 HA LYS A 23 -7.627 0.773 10.911 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.736 -0.868 8.360 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.658 -1.195 9.702 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.329 -2.721 10.020 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.790 -1.430 11.112 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.468 -0.617 9.578 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.890 -1.659 8.294 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.883 -2.600 9.357 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.494 -3.646 9.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.907 -3.261 11.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.251 -2.956 11.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.334 -1.663 11.612 1.00 0.00 H new ATOM 373 N ILE A 24 -5.345 0.992 9.666 1.00 0.00 N ATOM 374 CA ILE A 24 -4.109 1.343 9.072 1.00 0.00 C ATOM 375 C ILE A 24 -3.329 0.017 8.948 1.00 0.00 C ATOM 376 O ILE A 24 -2.889 -0.566 9.943 1.00 0.00 O ATOM 377 CB ILE A 24 -3.283 2.423 9.879 1.00 0.00 C ATOM 378 CG1 ILE A 24 -4.125 3.675 10.267 1.00 0.00 C ATOM 379 CG2 ILE A 24 -2.128 2.893 9.031 1.00 0.00 C ATOM 380 CD1 ILE A 24 -5.061 3.503 11.457 1.00 0.00 C ATOM 0 H ILE A 24 -5.248 0.457 10.529 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.284 1.823 8.109 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.952 1.940 10.798 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.442 4.496 10.482 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.718 3.972 9.402 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.553 3.638 9.580 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.486 2.046 8.789 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.509 3.335 8.110 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.596 4.436 11.637 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.777 2.709 11.245 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.481 3.241 12.342 1.00 0.00 H new ATOM 392 N TYR A 25 -3.200 -0.453 7.736 1.00 0.00 N ATOM 393 CA TYR A 25 -2.702 -1.793 7.431 1.00 0.00 C ATOM 394 C TYR A 25 -1.302 -1.704 6.828 1.00 0.00 C ATOM 395 O TYR A 25 -0.848 -0.629 6.450 1.00 0.00 O ATOM 396 CB TYR A 25 -3.558 -2.480 6.338 1.00 0.00 C ATOM 397 CG TYR A 25 -5.079 -2.346 6.379 1.00 0.00 C ATOM 398 CD1 TYR A 25 -5.692 -1.266 5.757 1.00 0.00 C ATOM 399 CD2 TYR A 25 -5.902 -3.329 6.939 1.00 0.00 C ATOM 400 CE1 TYR A 25 -7.058 -1.152 5.701 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.280 -3.224 6.867 1.00 0.00 C ATOM 402 CZ TYR A 25 -7.849 -2.129 6.247 1.00 0.00 C ATOM 403 OH TYR A 25 -9.223 -2.019 6.156 1.00 0.00 O ATOM 0 H TYR A 25 -3.440 0.088 6.905 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.727 -2.351 8.367 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.223 -2.099 5.373 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.323 -3.544 6.360 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.079 -0.499 5.307 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.457 -4.180 7.433 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.510 -0.293 5.227 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.907 -3.994 7.293 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.487 -1.086 6.300 1.00 0.00 H new ATOM 413 N GLU A 26 -0.640 -2.830 6.740 1.00 0.00 N ATOM 414 CA GLU A 26 0.596 -2.945 5.998 1.00 0.00 C ATOM 415 C GLU A 26 0.254 -3.719 4.735 1.00 0.00 C ATOM 416 O GLU A 26 -0.368 -4.796 4.799 1.00 0.00 O ATOM 417 CB GLU A 26 1.670 -3.698 6.795 1.00 0.00 C ATOM 418 CG GLU A 26 2.287 -2.915 7.942 1.00 0.00 C ATOM 419 CD GLU A 26 3.266 -3.746 8.741 1.00 0.00 C ATOM 420 OE1 GLU A 26 4.339 -4.148 8.195 1.00 0.00 O ATOM 421 OE2 GLU A 26 2.986 -4.031 9.918 1.00 0.00 O ATOM 0 H GLU A 26 -0.942 -3.698 7.182 1.00 0.00 H new ATOM 0 HA GLU A 26 1.004 -1.958 5.782 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.230 -4.612 7.194 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.464 -3.998 6.112 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.797 -2.036 7.547 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.496 -2.555 8.601 1.00 0.00 H new ATOM 428 N ALA A 27 0.596 -3.171 3.607 1.00 0.00 N ATOM 429 CA ALA A 27 0.208 -3.751 2.350 1.00 0.00 C ATOM 430 C ALA A 27 1.350 -3.713 1.370 1.00 0.00 C ATOM 431 O ALA A 27 2.265 -2.964 1.536 1.00 0.00 O ATOM 432 CB ALA A 27 -0.985 -2.994 1.786 1.00 0.00 C ATOM 0 H ALA A 27 1.147 -2.316 3.529 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.067 -4.793 2.516 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.278 -3.435 0.833 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.819 -3.055 2.486 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.714 -1.949 1.635 1.00 0.00 H new ATOM 438 N SER A 28 1.294 -4.531 0.377 1.00 0.00 N ATOM 439 CA SER A 28 2.291 -4.543 -0.657 1.00 0.00 C ATOM 440 C SER A 28 1.679 -3.977 -1.928 1.00 0.00 C ATOM 441 O SER A 28 0.496 -4.159 -2.165 1.00 0.00 O ATOM 442 CB SER A 28 2.758 -5.967 -0.878 1.00 0.00 C ATOM 443 OG SER A 28 3.200 -6.539 0.346 1.00 0.00 O ATOM 0 H SER A 28 0.552 -5.220 0.251 1.00 0.00 H new ATOM 0 HA SER A 28 3.149 -3.934 -0.372 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.945 -6.563 -1.293 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.568 -5.982 -1.607 1.00 0.00 H new ATOM 0 HG SER A 28 3.497 -7.459 0.188 1.00 0.00 H new ATOM 449 N ILE A 29 2.445 -3.262 -2.707 1.00 0.00 N ATOM 450 CA ILE A 29 1.926 -2.705 -3.940 1.00 0.00 C ATOM 451 C ILE A 29 1.834 -3.787 -5.018 1.00 0.00 C ATOM 452 O ILE A 29 2.768 -4.577 -5.202 1.00 0.00 O ATOM 453 CB ILE A 29 2.781 -1.516 -4.447 1.00 0.00 C ATOM 454 CG1 ILE A 29 2.885 -0.417 -3.374 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.201 -0.947 -5.738 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.548 0.144 -2.920 1.00 0.00 C ATOM 0 H ILE A 29 3.424 -3.049 -2.517 1.00 0.00 H new ATOM 0 HA ILE A 29 0.927 -2.324 -3.727 1.00 0.00 H new ATOM 0 HB ILE A 29 3.785 -1.887 -4.653 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.409 -0.820 -2.508 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.494 0.398 -3.764 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.816 -0.113 -6.077 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.187 -1.723 -6.504 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.184 -0.598 -5.557 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.713 0.912 -2.164 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.028 0.580 -3.773 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.942 -0.657 -2.497 1.00 0.00 H new ATOM 468 N LYS A 30 0.690 -3.857 -5.668 1.00 0.00 N ATOM 469 CA LYS A 30 0.456 -4.811 -6.732 1.00 0.00 C ATOM 470 C LYS A 30 0.626 -4.145 -8.071 1.00 0.00 C ATOM 471 O LYS A 30 1.335 -4.627 -8.950 1.00 0.00 O ATOM 472 CB LYS A 30 -0.965 -5.331 -6.657 1.00 0.00 C ATOM 473 CG LYS A 30 -1.299 -5.980 -5.350 1.00 0.00 C ATOM 474 CD LYS A 30 -1.816 -7.377 -5.553 1.00 0.00 C ATOM 475 CE LYS A 30 -3.115 -7.407 -6.344 1.00 0.00 C ATOM 476 NZ LYS A 30 -3.768 -8.721 -6.250 1.00 0.00 N ATOM 0 H LYS A 30 -0.107 -3.251 -5.472 1.00 0.00 H new ATOM 0 HA LYS A 30 1.170 -5.627 -6.619 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.655 -4.505 -6.829 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.122 -6.050 -7.461 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.412 -6.006 -4.717 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.047 -5.385 -4.826 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.063 -7.968 -6.074 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.974 -7.847 -4.582 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.789 -6.636 -5.970 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.912 -7.173 -7.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.651 -8.710 -6.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.133 -9.452 -6.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.983 -8.932 -5.254 1.00 0.00 H new ATOM 490 N SER A 31 -0.076 -3.052 -8.241 1.00 0.00 N ATOM 491 CA SER A 31 -0.083 -2.313 -9.476 1.00 0.00 C ATOM 492 C SER A 31 -0.445 -0.862 -9.188 1.00 0.00 C ATOM 493 O SER A 31 -0.884 -0.534 -8.075 1.00 0.00 O ATOM 494 CB SER A 31 -1.120 -2.925 -10.431 1.00 0.00 C ATOM 495 OG SER A 31 -0.858 -4.310 -10.649 1.00 0.00 O ATOM 0 H SER A 31 -0.666 -2.646 -7.515 1.00 0.00 H new ATOM 0 HA SER A 31 0.903 -2.358 -9.939 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.120 -2.801 -10.016 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.102 -2.393 -11.382 1.00 0.00 H new ATOM 0 HG SER A 31 -1.531 -4.678 -11.258 1.00 0.00 H new ATOM 501 N THR A 32 -0.241 -0.001 -10.149 1.00 0.00 N ATOM 502 CA THR A 32 -0.611 1.379 -10.024 1.00 0.00 C ATOM 503 C THR A 32 -1.257 1.786 -11.326 1.00 0.00 C ATOM 504 O THR A 32 -0.838 1.314 -12.399 1.00 0.00 O ATOM 505 CB THR A 32 0.617 2.266 -9.814 1.00 0.00 C ATOM 506 OG1 THR A 32 1.567 1.595 -8.982 1.00 0.00 O ATOM 507 CG2 THR A 32 0.220 3.519 -9.108 1.00 0.00 C ATOM 0 H THR A 32 0.188 -0.240 -11.043 1.00 0.00 H new ATOM 0 HA THR A 32 -1.277 1.497 -9.169 1.00 0.00 H new ATOM 0 HB THR A 32 1.048 2.489 -10.790 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.492 1.930 -8.064 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.098 4.148 -8.961 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.515 4.057 -9.707 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.214 3.269 -8.140 1.00 0.00 H new ATOM 515 N GLU A 33 -2.252 2.608 -11.248 1.00 0.00 N ATOM 516 CA GLU A 33 -2.943 3.097 -12.428 1.00 0.00 C ATOM 517 C GLU A 33 -3.377 4.509 -12.241 1.00 0.00 C ATOM 518 O GLU A 33 -3.447 5.010 -11.127 1.00 0.00 O ATOM 519 CB GLU A 33 -4.172 2.262 -12.812 1.00 0.00 C ATOM 520 CG GLU A 33 -3.867 0.903 -13.416 1.00 0.00 C ATOM 521 CD GLU A 33 -5.106 0.182 -13.890 1.00 0.00 C ATOM 522 OE1 GLU A 33 -5.765 0.666 -14.842 1.00 0.00 O ATOM 523 OE2 GLU A 33 -5.438 -0.889 -13.352 1.00 0.00 O ATOM 0 H GLU A 33 -2.621 2.969 -10.368 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.217 3.018 -13.238 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.785 2.117 -11.923 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.771 2.832 -13.523 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.182 1.029 -14.255 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.355 0.288 -12.676 1.00 0.00 H new ATOM 530 N ILE A 34 -3.671 5.138 -13.323 1.00 0.00 N ATOM 531 CA ILE A 34 -4.177 6.465 -13.321 1.00 0.00 C ATOM 532 C ILE A 34 -5.614 6.353 -13.707 1.00 0.00 C ATOM 533 O ILE A 34 -5.949 5.949 -14.831 1.00 0.00 O ATOM 534 CB ILE A 34 -3.433 7.419 -14.314 1.00 0.00 C ATOM 535 CG1 ILE A 34 -1.963 7.680 -13.910 1.00 0.00 C ATOM 536 CG2 ILE A 34 -4.177 8.754 -14.455 1.00 0.00 C ATOM 537 CD1 ILE A 34 -1.045 6.474 -13.901 1.00 0.00 C ATOM 0 H ILE A 34 -3.564 4.736 -14.254 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.032 6.906 -12.335 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.421 6.906 -15.276 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.547 8.421 -14.592 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.955 8.123 -12.914 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.639 9.399 -15.150 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.183 8.572 -14.833 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.238 9.241 -13.482 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.043 6.782 -13.603 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.423 5.734 -13.195 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.008 6.037 -14.899 1.00 0.00 H new ATOM 549 N ASP A 35 -6.442 6.658 -12.795 1.00 0.00 N ATOM 550 CA ASP A 35 -7.851 6.504 -12.976 1.00 0.00 C ATOM 551 C ASP A 35 -8.521 7.827 -12.759 1.00 0.00 C ATOM 552 O ASP A 35 -8.615 8.317 -11.628 1.00 0.00 O ATOM 553 CB ASP A 35 -8.401 5.420 -12.035 1.00 0.00 C ATOM 554 CG ASP A 35 -9.889 5.168 -12.191 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.308 4.568 -13.202 1.00 0.00 O ATOM 556 OD2 ASP A 35 -10.661 5.545 -11.294 1.00 0.00 O ATOM 0 H ASP A 35 -6.173 7.028 -11.883 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.060 6.175 -13.994 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.864 4.489 -12.216 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.198 5.710 -11.004 1.00 0.00 H new ATOM 561 N ASP A 36 -8.913 8.422 -13.863 1.00 0.00 N ATOM 562 CA ASP A 36 -9.566 9.728 -13.919 1.00 0.00 C ATOM 563 C ASP A 36 -8.714 10.833 -13.280 1.00 0.00 C ATOM 564 O ASP A 36 -8.999 11.327 -12.182 1.00 0.00 O ATOM 565 CB ASP A 36 -11.010 9.702 -13.377 1.00 0.00 C ATOM 566 CG ASP A 36 -11.758 11.008 -13.600 1.00 0.00 C ATOM 567 OD1 ASP A 36 -12.230 11.252 -14.745 1.00 0.00 O ATOM 568 OD2 ASP A 36 -11.896 11.805 -12.652 1.00 0.00 O ATOM 0 H ASP A 36 -8.785 8.002 -14.784 1.00 0.00 H new ATOM 0 HA ASP A 36 -9.653 9.978 -14.976 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -11.557 8.891 -13.858 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.987 9.482 -12.310 1.00 0.00 H new ATOM 573 N GLY A 37 -7.577 11.080 -13.895 1.00 0.00 N ATOM 574 CA GLY A 37 -6.712 12.189 -13.503 1.00 0.00 C ATOM 575 C GLY A 37 -5.762 11.908 -12.342 1.00 0.00 C ATOM 576 O GLY A 37 -4.704 12.531 -12.244 1.00 0.00 O ATOM 0 H GLY A 37 -7.222 10.527 -14.675 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.120 12.488 -14.368 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.340 13.039 -13.237 1.00 0.00 H new ATOM 580 N GLU A 38 -6.105 10.992 -11.472 1.00 0.00 N ATOM 581 CA GLU A 38 -5.277 10.734 -10.313 1.00 0.00 C ATOM 582 C GLU A 38 -4.697 9.336 -10.306 1.00 0.00 C ATOM 583 O GLU A 38 -5.201 8.438 -10.998 1.00 0.00 O ATOM 584 CB GLU A 38 -6.022 11.056 -9.028 1.00 0.00 C ATOM 585 CG GLU A 38 -7.371 10.380 -8.856 1.00 0.00 C ATOM 586 CD GLU A 38 -8.049 10.846 -7.595 1.00 0.00 C ATOM 587 OE1 GLU A 38 -8.358 12.051 -7.483 1.00 0.00 O ATOM 588 OE2 GLU A 38 -8.236 10.056 -6.661 1.00 0.00 O ATOM 0 H GLU A 38 -6.943 10.415 -11.539 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.421 11.406 -10.375 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.389 10.780 -8.185 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.169 12.135 -8.977 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.004 10.599 -9.716 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.239 9.299 -8.824 1.00 0.00 H new ATOM 595 N VAL A 39 -3.649 9.148 -9.524 1.00 0.00 N ATOM 596 CA VAL A 39 -2.952 7.883 -9.488 1.00 0.00 C ATOM 597 C VAL A 39 -3.415 7.075 -8.302 1.00 0.00 C ATOM 598 O VAL A 39 -3.309 7.510 -7.145 1.00 0.00 O ATOM 599 CB VAL A 39 -1.404 8.039 -9.435 1.00 0.00 C ATOM 600 CG1 VAL A 39 -0.711 6.710 -9.750 1.00 0.00 C ATOM 601 CG2 VAL A 39 -0.914 9.147 -10.359 1.00 0.00 C ATOM 0 H VAL A 39 -3.264 9.861 -8.904 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.192 7.368 -10.419 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.139 8.328 -8.418 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.370 6.844 -9.707 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.013 5.960 -9.019 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.996 6.379 -10.749 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.171 9.223 -10.292 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.199 8.917 -11.386 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.363 10.094 -10.061 1.00 0.00 H new ATOM 611 N LEU A 40 -3.931 5.923 -8.590 1.00 0.00 N ATOM 612 CA LEU A 40 -4.424 5.036 -7.595 1.00 0.00 C ATOM 613 C LEU A 40 -3.577 3.796 -7.595 1.00 0.00 C ATOM 614 O LEU A 40 -3.111 3.338 -8.652 1.00 0.00 O ATOM 615 CB LEU A 40 -5.889 4.676 -7.864 1.00 0.00 C ATOM 616 CG LEU A 40 -6.873 5.851 -7.959 1.00 0.00 C ATOM 617 CD1 LEU A 40 -8.283 5.346 -8.172 1.00 0.00 C ATOM 618 CD2 LEU A 40 -6.802 6.723 -6.716 1.00 0.00 C ATOM 0 H LEU A 40 -4.022 5.569 -9.542 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.374 5.522 -6.621 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.937 4.113 -8.796 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.228 4.009 -7.071 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.589 6.461 -8.817 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.967 6.192 -8.237 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.328 4.772 -9.097 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.572 4.710 -7.335 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.509 7.548 -6.809 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.053 6.127 -5.839 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.793 7.121 -6.608 1.00 0.00 H new ATOM 630 N TYR A 41 -3.359 3.270 -6.450 1.00 0.00 N ATOM 631 CA TYR A 41 -2.572 2.095 -6.289 1.00 0.00 C ATOM 632 C TYR A 41 -3.459 0.958 -5.922 1.00 0.00 C ATOM 633 O TYR A 41 -4.489 1.145 -5.276 1.00 0.00 O ATOM 634 CB TYR A 41 -1.524 2.276 -5.189 1.00 0.00 C ATOM 635 CG TYR A 41 -0.411 3.243 -5.508 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.588 4.615 -5.393 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.830 2.775 -5.899 1.00 0.00 C ATOM 638 CE1 TYR A 41 0.445 5.492 -5.661 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.868 3.641 -6.175 1.00 0.00 C ATOM 640 CZ TYR A 41 1.673 4.998 -6.054 1.00 0.00 C ATOM 641 OH TYR A 41 2.713 5.863 -6.321 1.00 0.00 O ATOM 0 H TYR A 41 -3.727 3.647 -5.577 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.060 1.897 -7.230 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.027 2.614 -4.283 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.085 1.304 -4.966 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.549 5.003 -5.089 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.990 1.711 -5.990 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.293 6.557 -5.564 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.828 3.256 -6.484 1.00 0.00 H new ATOM 0 HH TYR A 41 3.506 5.350 -6.583 1.00 0.00 H new ATOM 651 N LEU A 42 -3.067 -0.197 -6.316 1.00 0.00 N ATOM 652 CA LEU A 42 -3.757 -1.380 -5.966 1.00 0.00 C ATOM 653 C LEU A 42 -2.833 -2.019 -4.973 1.00 0.00 C ATOM 654 O LEU A 42 -1.672 -2.340 -5.308 1.00 0.00 O ATOM 655 CB LEU A 42 -3.904 -2.286 -7.196 1.00 0.00 C ATOM 656 CG LEU A 42 -5.078 -3.291 -7.227 1.00 0.00 C ATOM 657 CD1 LEU A 42 -4.922 -4.247 -8.391 1.00 0.00 C ATOM 658 CD2 LEU A 42 -5.277 -4.042 -5.911 1.00 0.00 C ATOM 0 H LEU A 42 -2.245 -0.348 -6.900 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.761 -1.201 -5.581 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.991 -1.645 -8.073 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.979 -2.852 -7.305 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.986 -2.705 -7.367 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.756 -4.949 -8.400 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.911 -3.685 -9.325 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.986 -4.797 -8.287 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.118 -4.729 -6.008 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.374 -4.605 -5.673 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.481 -3.329 -5.112 1.00 0.00 H new ATOM 670 N VAL A 43 -3.288 -2.173 -3.782 1.00 0.00 N ATOM 671 CA VAL A 43 -2.450 -2.638 -2.734 1.00 0.00 C ATOM 672 C VAL A 43 -2.971 -3.952 -2.225 1.00 0.00 C ATOM 673 O VAL A 43 -4.157 -4.245 -2.332 1.00 0.00 O ATOM 674 CB VAL A 43 -2.338 -1.597 -1.568 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.905 -0.243 -2.097 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.644 -1.476 -0.780 1.00 0.00 C ATOM 0 H VAL A 43 -4.251 -1.981 -3.505 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.445 -2.774 -3.134 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.576 -1.963 -0.880 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.834 0.465 -1.271 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.933 -0.335 -2.581 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.637 0.116 -2.820 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.521 -0.744 0.018 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.443 -1.154 -1.448 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.900 -2.444 -0.348 1.00 0.00 H new ATOM 686 N HIS A 44 -2.089 -4.719 -1.689 1.00 0.00 N ATOM 687 CA HIS A 44 -2.375 -6.042 -1.239 1.00 0.00 C ATOM 688 C HIS A 44 -2.148 -6.109 0.227 1.00 0.00 C ATOM 689 O HIS A 44 -1.012 -5.995 0.684 1.00 0.00 O ATOM 690 CB HIS A 44 -1.427 -7.003 -1.961 1.00 0.00 C ATOM 691 CG HIS A 44 -1.564 -8.453 -1.615 1.00 0.00 C ATOM 692 ND1 HIS A 44 -2.547 -9.253 -2.114 1.00 0.00 N ATOM 693 CD2 HIS A 44 -0.784 -9.249 -0.865 1.00 0.00 C ATOM 694 CE1 HIS A 44 -2.372 -10.470 -1.708 1.00 0.00 C ATOM 695 NE2 HIS A 44 -1.301 -10.509 -0.941 1.00 0.00 N ATOM 0 H HIS A 44 -1.119 -4.438 -1.546 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.409 -6.313 -1.452 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.579 -6.891 -3.035 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.403 -6.696 -1.750 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.090 -8.948 -0.306 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.999 -11.313 -1.957 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -0.924 -11.339 -0.483 1.00 0.00 H new ATOM 704 N TYR A 45 -3.199 -6.316 0.958 1.00 0.00 N ATOM 705 CA TYR A 45 -3.119 -6.331 2.395 1.00 0.00 C ATOM 706 C TYR A 45 -2.443 -7.589 2.866 1.00 0.00 C ATOM 707 O TYR A 45 -2.842 -8.700 2.503 1.00 0.00 O ATOM 708 CB TYR A 45 -4.490 -6.174 3.024 1.00 0.00 C ATOM 709 CG TYR A 45 -5.168 -4.872 2.690 1.00 0.00 C ATOM 710 CD1 TYR A 45 -4.547 -3.660 2.951 1.00 0.00 C ATOM 711 CD2 TYR A 45 -6.421 -4.852 2.112 1.00 0.00 C ATOM 712 CE1 TYR A 45 -5.159 -2.466 2.646 1.00 0.00 C ATOM 713 CE2 TYR A 45 -7.043 -3.664 1.805 1.00 0.00 C ATOM 714 CZ TYR A 45 -6.406 -2.472 2.077 1.00 0.00 C ATOM 715 OH TYR A 45 -7.024 -1.285 1.784 1.00 0.00 O ATOM 0 H TYR A 45 -4.134 -6.479 0.583 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.518 -5.479 2.714 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -5.125 -6.997 2.698 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.394 -6.255 4.107 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.566 -3.653 3.402 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -6.922 -5.785 1.897 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.660 -1.531 2.853 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -8.024 -3.665 1.354 1.00 0.00 H new ATOM 0 HH TYR A 45 -6.348 -0.606 1.580 1.00 0.00 H new ATOM 864 N GLU A 54 -7.372 -4.057 -2.638 1.00 0.00 N ATOM 865 CA GLU A 54 -8.058 -2.774 -2.614 1.00 0.00 C ATOM 866 C GLU A 54 -7.226 -1.672 -3.257 1.00 0.00 C ATOM 867 O GLU A 54 -6.003 -1.771 -3.365 1.00 0.00 O ATOM 868 CB GLU A 54 -8.446 -2.426 -1.158 1.00 0.00 C ATOM 869 CG GLU A 54 -9.185 -1.108 -0.944 1.00 0.00 C ATOM 870 CD GLU A 54 -10.522 -1.044 -1.641 1.00 0.00 C ATOM 871 OE1 GLU A 54 -10.575 -0.675 -2.825 1.00 0.00 O ATOM 872 OE2 GLU A 54 -11.552 -1.327 -0.997 1.00 0.00 O ATOM 0 HA GLU A 54 -8.967 -2.853 -3.210 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -9.068 -3.232 -0.769 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.536 -2.408 -0.558 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.334 -0.954 0.125 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.560 -0.289 -1.300 1.00 0.00 H new ATOM 879 N TRP A 55 -7.915 -0.638 -3.672 1.00 0.00 N ATOM 880 CA TRP A 55 -7.346 0.500 -4.311 1.00 0.00 C ATOM 881 C TRP A 55 -7.336 1.682 -3.370 1.00 0.00 C ATOM 882 O TRP A 55 -8.374 2.050 -2.787 1.00 0.00 O ATOM 883 CB TRP A 55 -8.151 0.859 -5.542 1.00 0.00 C ATOM 884 CG TRP A 55 -8.054 -0.146 -6.649 1.00 0.00 C ATOM 885 CD1 TRP A 55 -8.709 -1.341 -6.743 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.249 -0.033 -7.826 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.370 -1.966 -7.919 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.472 -1.184 -8.598 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.363 0.938 -8.301 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -6.842 -1.393 -9.821 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -5.738 0.728 -9.512 1.00 0.00 C ATOM 892 CH2 TRP A 55 -5.980 -0.426 -10.258 1.00 0.00 C ATOM 0 H TRP A 55 -8.927 -0.573 -3.565 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.323 0.256 -4.597 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.197 0.972 -5.259 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.815 1.827 -5.914 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.391 -1.735 -6.004 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -8.729 -2.867 -8.236 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.172 1.835 -7.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.027 -2.284 -10.402 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -5.049 1.469 -9.890 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.474 -0.558 -11.203 1.00 0.00 H new ATOM 903 N VAL A 56 -6.190 2.266 -3.217 1.00 0.00 N ATOM 904 CA VAL A 56 -6.017 3.436 -2.398 1.00 0.00 C ATOM 905 C VAL A 56 -5.194 4.446 -3.168 1.00 0.00 C ATOM 906 O VAL A 56 -4.439 4.082 -4.068 1.00 0.00 O ATOM 907 CB VAL A 56 -5.337 3.133 -1.019 1.00 0.00 C ATOM 908 CG1 VAL A 56 -6.185 2.192 -0.176 1.00 0.00 C ATOM 909 CG2 VAL A 56 -3.945 2.561 -1.208 1.00 0.00 C ATOM 0 H VAL A 56 -5.331 1.943 -3.662 1.00 0.00 H new ATOM 0 HA VAL A 56 -7.008 3.828 -2.169 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.250 4.080 -0.487 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -5.684 2.003 0.773 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.157 2.648 0.011 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -6.322 1.250 -0.708 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.498 2.361 -0.234 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -4.007 1.633 -1.776 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.328 3.278 -1.750 1.00 0.00 H new ATOM 919 N LYS A 57 -5.340 5.682 -2.845 1.00 0.00 N ATOM 920 CA LYS A 57 -4.617 6.716 -3.515 1.00 0.00 C ATOM 921 C LYS A 57 -3.342 6.971 -2.732 1.00 0.00 C ATOM 922 O LYS A 57 -3.273 6.626 -1.543 1.00 0.00 O ATOM 923 CB LYS A 57 -5.484 7.975 -3.582 1.00 0.00 C ATOM 924 CG LYS A 57 -4.959 9.097 -4.469 1.00 0.00 C ATOM 925 CD LYS A 57 -5.906 10.278 -4.405 1.00 0.00 C ATOM 926 CE LYS A 57 -5.455 11.414 -5.284 1.00 0.00 C ATOM 927 NZ LYS A 57 -6.419 12.531 -5.264 1.00 0.00 N ATOM 0 H LYS A 57 -5.964 6.010 -2.108 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.365 6.427 -4.535 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -6.475 7.692 -3.936 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.605 8.364 -2.571 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.964 9.398 -4.142 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.865 8.748 -5.497 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.903 9.959 -4.708 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.982 10.626 -3.375 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.480 11.768 -4.950 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.332 11.057 -6.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.959 12.539 -6.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.072 12.412 -4.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.906 13.430 -5.162 1.00 0.00 H new ATOM 941 N ALA A 58 -2.364 7.601 -3.378 1.00 0.00 N ATOM 942 CA ALA A 58 -1.048 7.901 -2.796 1.00 0.00 C ATOM 943 C ALA A 58 -1.168 8.632 -1.454 1.00 0.00 C ATOM 944 O ALA A 58 -0.335 8.466 -0.558 1.00 0.00 O ATOM 945 CB ALA A 58 -0.257 8.749 -3.771 1.00 0.00 C ATOM 0 H ALA A 58 -2.461 7.926 -4.340 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.536 6.957 -2.610 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.721 8.976 -3.346 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.129 8.204 -4.706 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -0.793 9.678 -3.963 1.00 0.00 H new ATOM 951 N ASP A 59 -2.236 9.403 -1.329 1.00 0.00 N ATOM 952 CA ASP A 59 -2.540 10.205 -0.138 1.00 0.00 C ATOM 953 C ASP A 59 -2.691 9.333 1.111 1.00 0.00 C ATOM 954 O ASP A 59 -2.166 9.659 2.179 1.00 0.00 O ATOM 955 CB ASP A 59 -3.834 10.986 -0.367 1.00 0.00 C ATOM 956 CG ASP A 59 -4.232 11.843 0.812 1.00 0.00 C ATOM 957 OD1 ASP A 59 -4.958 11.365 1.693 1.00 0.00 O ATOM 958 OD2 ASP A 59 -3.850 13.026 0.851 1.00 0.00 O ATOM 0 H ASP A 59 -2.936 9.496 -2.065 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.707 10.888 0.026 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.716 11.621 -1.245 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -4.639 10.285 -0.586 1.00 0.00 H new ATOM 963 N ARG A 60 -3.347 8.197 0.950 1.00 0.00 N ATOM 964 CA ARG A 60 -3.641 7.289 2.067 1.00 0.00 C ATOM 965 C ARG A 60 -2.520 6.308 2.333 1.00 0.00 C ATOM 966 O ARG A 60 -2.664 5.404 3.157 1.00 0.00 O ATOM 967 CB ARG A 60 -4.938 6.503 1.843 1.00 0.00 C ATOM 968 CG ARG A 60 -6.209 7.181 2.325 1.00 0.00 C ATOM 969 CD ARG A 60 -7.389 6.230 2.184 1.00 0.00 C ATOM 970 NE ARG A 60 -8.600 6.713 2.858 1.00 0.00 N ATOM 971 CZ ARG A 60 -9.861 6.523 2.432 1.00 0.00 C ATOM 972 NH1 ARG A 60 -10.094 5.853 1.319 1.00 0.00 N ATOM 973 NH2 ARG A 60 -10.884 6.992 3.141 1.00 0.00 N ATOM 0 H ARG A 60 -3.694 7.870 0.048 1.00 0.00 H new ATOM 0 HA ARG A 60 -3.754 7.936 2.937 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -5.038 6.299 0.777 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.849 5.540 2.345 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.097 7.484 3.366 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -6.390 8.087 1.747 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -7.604 6.081 1.126 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -7.116 5.258 2.594 1.00 0.00 H new ATOM 0 HE ARG A 60 -8.474 7.238 3.724 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -9.316 5.477 0.778 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -11.052 5.712 1.000 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -10.713 7.497 4.010 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -11.840 6.846 2.815 1.00 0.00 H new ATOM 987 N ILE A 61 -1.417 6.476 1.673 1.00 0.00 N ATOM 988 CA ILE A 61 -0.333 5.562 1.833 1.00 0.00 C ATOM 989 C ILE A 61 0.798 6.239 2.597 1.00 0.00 C ATOM 990 O ILE A 61 0.998 7.455 2.487 1.00 0.00 O ATOM 991 CB ILE A 61 0.192 5.066 0.446 1.00 0.00 C ATOM 992 CG1 ILE A 61 -0.958 4.488 -0.391 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.280 4.015 0.621 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.528 3.939 -1.737 1.00 0.00 C ATOM 0 H ILE A 61 -1.245 7.239 1.018 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.691 4.698 2.393 1.00 0.00 H new ATOM 0 HB ILE A 61 0.616 5.924 -0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.442 3.693 0.176 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.705 5.266 -0.550 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.629 3.686 -0.358 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.113 4.443 1.178 1.00 0.00 H new ATOM 0 HG23 ILE A 61 0.878 3.163 1.168 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.398 3.550 -2.266 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.072 4.735 -2.326 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.195 3.137 -1.589 1.00 0.00 H new ATOM 1006 N ILE A 62 1.482 5.481 3.397 1.00 0.00 N ATOM 1007 CA ILE A 62 2.671 5.927 4.040 1.00 0.00 C ATOM 1008 C ILE A 62 3.788 5.197 3.341 1.00 0.00 C ATOM 1009 O ILE A 62 3.876 3.956 3.412 1.00 0.00 O ATOM 1010 CB ILE A 62 2.754 5.593 5.569 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.574 6.173 6.397 1.00 0.00 C ATOM 1012 CG2 ILE A 62 4.091 6.058 6.138 1.00 0.00 C ATOM 1013 CD1 ILE A 62 0.293 5.333 6.408 1.00 0.00 C ATOM 0 H ILE A 62 1.223 4.521 3.623 1.00 0.00 H new ATOM 0 HA ILE A 62 2.715 7.014 3.976 1.00 0.00 H new ATOM 0 HB ILE A 62 2.676 4.509 5.654 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.908 6.307 7.426 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.334 7.163 6.009 1.00 0.00 H new ATOM 0 HG21 ILE A 62 4.137 5.820 7.201 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.904 5.551 5.618 1.00 0.00 H new ATOM 0 HG23 ILE A 62 4.189 7.135 6.003 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.463 5.831 7.015 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.076 5.220 5.389 1.00 0.00 H new ATOM 0 HD13 ILE A 62 0.506 4.350 6.828 1.00 0.00 H new ATOM 1025 N TRP A 63 4.581 5.928 2.624 1.00 0.00 N ATOM 1026 CA TRP A 63 5.634 5.347 1.858 1.00 0.00 C ATOM 1027 C TRP A 63 6.880 5.168 2.678 1.00 0.00 C ATOM 1028 O TRP A 63 7.150 5.973 3.590 1.00 0.00 O ATOM 1029 CB TRP A 63 5.918 6.173 0.603 1.00 0.00 C ATOM 1030 CG TRP A 63 4.821 6.079 -0.393 1.00 0.00 C ATOM 1031 CD1 TRP A 63 3.771 6.932 -0.558 1.00 0.00 C ATOM 1032 CD2 TRP A 63 4.655 5.042 -1.349 1.00 0.00 C ATOM 1033 NE1 TRP A 63 2.962 6.478 -1.565 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.489 5.316 -2.065 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.392 3.900 -1.670 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 3.038 4.492 -3.075 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 4.942 3.082 -2.676 1.00 0.00 C ATOM 1038 CH2 TRP A 63 3.778 3.378 -3.367 1.00 0.00 C ATOM 0 H TRP A 63 4.516 6.944 2.554 1.00 0.00 H new ATOM 0 HA TRP A 63 5.303 4.357 1.545 1.00 0.00 H new ATOM 0 HB2 TRP A 63 6.064 7.216 0.883 1.00 0.00 H new ATOM 0 HB3 TRP A 63 6.848 5.832 0.149 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.603 7.830 0.018 1.00 0.00 H new ATOM 0 HE1 TRP A 63 2.107 6.930 -1.890 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.301 3.665 -1.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 2.132 4.718 -3.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 5.503 2.195 -2.933 1.00 0.00 H new ATOM 0 HH2 TRP A 63 3.447 2.715 -4.153 1.00 0.00 H new ATOM 1049 N PRO A 64 7.637 4.076 2.436 1.00 0.00 N ATOM 1050 CA PRO A 64 8.907 3.904 3.067 1.00 0.00 C ATOM 1051 C PRO A 64 9.835 4.990 2.573 1.00 0.00 C ATOM 1052 O PRO A 64 10.129 5.101 1.371 1.00 0.00 O ATOM 1053 CB PRO A 64 9.391 2.522 2.604 1.00 0.00 C ATOM 1054 CG PRO A 64 8.174 1.848 2.087 1.00 0.00 C ATOM 1055 CD PRO A 64 7.287 2.939 1.575 1.00 0.00 C ATOM 0 HA PRO A 64 8.866 3.966 4.154 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.154 2.609 1.830 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.834 1.962 3.427 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.425 1.144 1.294 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.679 1.279 2.874 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.477 3.155 0.524 1.00 0.00 H new ATOM 0 HD3 PRO A 64 6.233 2.676 1.661 1.00 0.00 H new