USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 361 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 1 LYS N :NH3+ -173:sc= 0 (180deg=-0.0414) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0101 USER MOD Single : A 28 SER OG : rot 160:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -152:sc= 0.966 USER MOD Single : A 33 ASN : amide:sc= 0.206 K(o=0.21,f=-1.7!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.982 -9.529 -2.478 1.00 0.00 N ATOM 2 CA LYS A 1 -13.901 -10.085 -1.626 1.00 0.00 C ATOM 3 C LYS A 1 -12.738 -9.065 -1.484 1.00 0.00 C ATOM 4 O LYS A 1 -12.508 -8.580 -0.372 1.00 0.00 O ATOM 5 CB LYS A 1 -13.444 -11.496 -2.100 1.00 0.00 C ATOM 6 CG LYS A 1 -14.502 -12.626 -2.051 1.00 0.00 C ATOM 7 CD LYS A 1 -14.909 -13.079 -0.629 1.00 0.00 C ATOM 8 CE LYS A 1 -16.021 -14.146 -0.584 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.349 -13.609 -0.943 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.799 -10.172 -2.466 1.00 0.00 H new ATOM 0 H2 LYS A 1 -15.268 -8.598 -2.113 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.637 -9.427 -3.454 1.00 0.00 H new ATOM 0 HA LYS A 1 -14.301 -10.244 -0.624 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.086 -11.410 -3.126 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.593 -11.800 -1.490 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.395 -12.290 -2.579 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.116 -13.489 -2.594 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.028 -13.471 -0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.239 -12.206 -0.065 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.767 -14.957 -1.266 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.067 -14.574 0.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.056 -14.370 -0.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.609 -12.853 -0.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -17.319 -13.225 -1.909 1.00 0.00 H new ATOM 24 N LYS A 2 -12.026 -8.719 -2.583 1.00 0.00 N ATOM 25 CA LYS A 2 -10.970 -7.668 -2.577 1.00 0.00 C ATOM 26 C LYS A 2 -11.627 -6.252 -2.550 1.00 0.00 C ATOM 27 O LYS A 2 -12.327 -5.851 -3.486 1.00 0.00 O ATOM 28 CB LYS A 2 -9.954 -7.900 -3.730 1.00 0.00 C ATOM 29 CG LYS A 2 -10.464 -7.790 -5.191 1.00 0.00 C ATOM 30 CD LYS A 2 -9.452 -8.234 -6.267 1.00 0.00 C ATOM 31 CE LYS A 2 -8.250 -7.287 -6.451 1.00 0.00 C ATOM 32 NZ LYS A 2 -7.341 -7.765 -7.507 1.00 0.00 N ATOM 0 H LYS A 2 -12.163 -9.155 -3.495 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.375 -7.733 -1.666 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.141 -7.184 -3.606 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.526 -8.894 -3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.367 -8.392 -5.292 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.748 -6.756 -5.385 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.080 -9.225 -6.009 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.973 -8.327 -7.220 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.608 -6.288 -6.702 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.705 -7.203 -5.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.544 -7.104 -7.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.981 -8.707 -7.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.856 -7.821 -8.409 1.00 0.00 H new ATOM 45 N LYS A 3 -11.476 -5.566 -1.405 1.00 0.00 N ATOM 46 CA LYS A 3 -12.198 -4.313 -1.075 1.00 0.00 C ATOM 47 C LYS A 3 -11.185 -3.538 -0.191 1.00 0.00 C ATOM 48 O LYS A 3 -11.015 -3.834 0.995 1.00 0.00 O ATOM 49 CB LYS A 3 -13.538 -4.583 -0.329 1.00 0.00 C ATOM 50 CG LYS A 3 -14.664 -5.208 -1.188 1.00 0.00 C ATOM 51 CD LYS A 3 -15.980 -5.485 -0.433 1.00 0.00 C ATOM 52 CE LYS A 3 -15.923 -6.707 0.506 1.00 0.00 C ATOM 53 NZ LYS A 3 -17.213 -6.929 1.181 1.00 0.00 N ATOM 0 H LYS A 3 -10.840 -5.866 -0.667 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.498 -3.756 -1.963 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.338 -5.245 0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.900 -3.641 0.084 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.875 -4.541 -2.024 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.301 -6.145 -1.611 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -16.243 -4.603 0.151 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -16.778 -5.636 -1.160 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -15.653 -7.595 -0.066 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -15.142 -6.558 1.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -17.140 -7.758 1.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -17.458 -6.091 1.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -17.953 -7.095 0.469 1.00 0.00 H new ATOM 66 N CYS A 4 -10.500 -2.584 -0.837 1.00 0.00 N ATOM 67 CA CYS A 4 -9.325 -1.844 -0.369 1.00 0.00 C ATOM 68 C CYS A 4 -8.893 -1.584 1.127 1.00 0.00 C ATOM 69 O CYS A 4 -9.579 -1.869 2.110 1.00 0.00 O ATOM 70 CB CYS A 4 -9.587 -0.506 -1.041 1.00 0.00 C ATOM 71 SG CYS A 4 -10.916 0.466 -0.355 1.00 0.00 S ATOM 0 H CYS A 4 -10.777 -2.289 -1.773 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.480 -2.495 -0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.672 0.085 -0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.802 -0.687 -2.094 1.00 0.00 H new ATOM 76 N ILE A 5 -7.693 -0.971 1.216 1.00 0.00 N ATOM 77 CA ILE A 5 -6.962 -0.596 2.432 1.00 0.00 C ATOM 78 C ILE A 5 -7.051 0.962 2.474 1.00 0.00 C ATOM 79 O ILE A 5 -6.505 1.639 1.593 1.00 0.00 O ATOM 80 CB ILE A 5 -5.475 -1.092 2.242 1.00 0.00 C ATOM 81 CG1 ILE A 5 -5.340 -2.596 1.829 1.00 0.00 C ATOM 82 CG2 ILE A 5 -4.625 -0.705 3.453 1.00 0.00 C ATOM 83 CD1 ILE A 5 -4.088 -3.411 2.204 1.00 0.00 C ATOM 0 H ILE A 5 -7.178 -0.709 0.376 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.349 -1.025 3.356 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.074 -0.566 1.375 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.200 -3.120 2.247 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.436 -2.639 0.744 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.603 -1.054 3.307 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.626 0.379 3.566 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.040 -1.164 4.350 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.190 -4.429 1.827 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.206 -2.947 1.763 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.981 -3.435 3.288 1.00 0.00 H new ATOM 95 N ALA A 6 -7.694 1.521 3.514 1.00 0.00 N ATOM 96 CA ALA A 6 -7.713 2.994 3.736 1.00 0.00 C ATOM 97 C ALA A 6 -6.752 3.376 4.900 1.00 0.00 C ATOM 98 O ALA A 6 -7.171 3.733 6.006 1.00 0.00 O ATOM 99 CB ALA A 6 -9.172 3.439 3.939 1.00 0.00 C ATOM 0 H ALA A 6 -8.207 0.987 4.215 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.335 3.534 2.868 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.204 4.516 4.103 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.755 3.189 3.053 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.591 2.927 4.805 1.00 0.00 H new ATOM 105 N LYS A 7 -5.440 3.272 4.613 1.00 0.00 N ATOM 106 CA LYS A 7 -4.345 3.525 5.583 1.00 0.00 C ATOM 107 C LYS A 7 -3.017 3.548 4.780 1.00 0.00 C ATOM 108 O LYS A 7 -2.651 2.573 4.113 1.00 0.00 O ATOM 109 CB LYS A 7 -4.264 2.546 6.797 1.00 0.00 C ATOM 110 CG LYS A 7 -4.399 1.029 6.534 1.00 0.00 C ATOM 111 CD LYS A 7 -4.247 0.130 7.778 1.00 0.00 C ATOM 112 CE LYS A 7 -5.434 0.201 8.759 1.00 0.00 C ATOM 113 NZ LYS A 7 -5.248 -0.712 9.900 1.00 0.00 N ATOM 0 H LYS A 7 -5.101 3.006 3.688 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.553 4.481 6.064 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.308 2.712 7.293 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.043 2.830 7.504 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.374 0.840 6.086 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.649 0.736 5.800 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.121 -0.903 7.453 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.336 0.411 8.307 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.545 1.222 9.123 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.356 -0.053 8.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.065 -0.639 10.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.166 -1.689 9.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.381 -0.454 10.414 1.00 0.00 H new ATOM 126 N ASP A 8 -2.279 4.666 4.889 1.00 0.00 N ATOM 127 CA ASP A 8 -1.011 4.902 4.198 1.00 0.00 C ATOM 128 C ASP A 8 0.136 4.110 4.877 1.00 0.00 C ATOM 129 O ASP A 8 0.346 4.222 6.089 1.00 0.00 O ATOM 130 CB ASP A 8 -0.784 6.427 4.333 1.00 0.00 C ATOM 131 CG ASP A 8 -1.781 7.381 3.643 1.00 0.00 C ATOM 132 OD1 ASP A 8 -1.929 7.445 2.423 1.00 0.00 O ATOM 133 OD2 ASP A 8 -2.482 8.138 4.546 1.00 0.00 O ATOM 0 H ASP A 8 -2.561 5.449 5.478 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.032 4.575 3.158 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.775 6.668 5.396 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.211 6.650 3.947 1.00 0.00 H new ATOM 139 N TYR A 9 0.892 3.344 4.072 1.00 0.00 N ATOM 140 CA TYR A 9 1.871 2.334 4.539 1.00 0.00 C ATOM 141 C TYR A 9 1.131 1.055 5.094 1.00 0.00 C ATOM 142 O TYR A 9 1.542 0.464 6.101 1.00 0.00 O ATOM 143 CB TYR A 9 3.004 2.785 5.510 1.00 0.00 C ATOM 144 CG TYR A 9 3.780 4.090 5.261 1.00 0.00 C ATOM 145 CD1 TYR A 9 4.930 4.102 4.465 1.00 0.00 C ATOM 146 CD2 TYR A 9 3.391 5.266 5.914 1.00 0.00 C ATOM 147 CE1 TYR A 9 5.674 5.273 4.328 1.00 0.00 C ATOM 148 CE2 TYR A 9 4.128 6.435 5.768 1.00 0.00 C ATOM 149 CZ TYR A 9 5.275 6.438 4.979 1.00 0.00 C ATOM 150 OH TYR A 9 5.990 7.595 4.815 1.00 0.00 O ATOM 0 H TYR A 9 0.842 3.407 3.055 1.00 0.00 H new ATOM 0 HA TYR A 9 2.427 2.112 3.628 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.563 2.859 6.504 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.736 1.978 5.545 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.242 3.202 3.956 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.509 5.264 6.538 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.563 5.277 3.715 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.812 7.340 6.266 1.00 0.00 H new ATOM 0 HH TYR A 9 5.575 8.313 5.338 1.00 0.00 H new ATOM 160 N GLY A 10 0.031 0.639 4.442 1.00 0.00 N ATOM 161 CA GLY A 10 -0.867 -0.393 4.967 1.00 0.00 C ATOM 162 C GLY A 10 -0.666 -1.735 4.254 1.00 0.00 C ATOM 163 O GLY A 10 -0.964 -1.868 3.069 1.00 0.00 O ATOM 0 H GLY A 10 -0.256 1.011 3.537 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.692 -0.519 6.035 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.901 -0.070 4.849 1.00 0.00 H new ATOM 167 N ARG A 11 -0.356 -2.677 5.149 1.00 0.00 N ATOM 168 CA ARG A 11 0.080 -4.076 5.019 1.00 0.00 C ATOM 169 C ARG A 11 -0.506 -4.835 3.823 1.00 0.00 C ATOM 170 O ARG A 11 -1.511 -5.552 3.850 1.00 0.00 O ATOM 171 CB ARG A 11 -0.123 -4.825 6.375 1.00 0.00 C ATOM 172 CG ARG A 11 0.349 -4.140 7.691 1.00 0.00 C ATOM 173 CD ARG A 11 1.767 -3.526 7.724 1.00 0.00 C ATOM 174 NE ARG A 11 2.836 -4.562 7.877 1.00 0.00 N ATOM 175 CZ ARG A 11 4.105 -4.439 7.907 1.00 0.00 C ATOM 176 NH1 ARG A 11 4.726 -3.271 7.765 1.00 0.00 N ATOM 177 NH2 ARG A 11 4.839 -5.519 8.092 1.00 0.00 N ATOM 0 H ARG A 11 -0.414 -2.438 6.139 1.00 0.00 H new ATOM 0 HA ARG A 11 1.145 -4.045 4.787 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.187 -5.038 6.478 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.389 -5.785 6.301 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.362 -3.349 7.929 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.286 -4.877 8.492 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.938 -2.965 6.805 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.833 -2.816 8.548 1.00 0.00 H new ATOM 0 HE ARG A 11 2.495 -5.519 7.972 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.184 -2.419 7.624 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.745 -3.228 7.797 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.390 -6.427 8.207 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.856 -5.446 8.120 1.00 0.00 H new ATOM 190 N CYS A 12 0.225 -4.537 2.769 1.00 0.00 N ATOM 191 CA CYS A 12 -0.207 -4.872 1.382 1.00 0.00 C ATOM 192 C CYS A 12 0.239 -6.284 0.910 1.00 0.00 C ATOM 193 O CYS A 12 0.990 -7.005 1.576 1.00 0.00 O ATOM 194 CB CYS A 12 0.192 -3.758 0.401 1.00 0.00 C ATOM 195 SG CYS A 12 1.887 -3.895 -0.147 1.00 0.00 S ATOM 0 H CYS A 12 1.126 -4.063 2.822 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.296 -4.925 1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.469 -3.789 -0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.046 -2.789 0.879 1.00 0.00 H new ATOM 200 N LYS A 13 -0.261 -6.651 -0.280 1.00 0.00 N ATOM 201 CA LYS A 13 0.201 -7.850 -1.021 1.00 0.00 C ATOM 202 C LYS A 13 -0.044 -7.629 -2.543 1.00 0.00 C ATOM 203 O LYS A 13 -1.048 -7.043 -2.967 1.00 0.00 O ATOM 204 CB LYS A 13 -0.501 -9.139 -0.500 1.00 0.00 C ATOM 205 CG LYS A 13 0.170 -10.458 -0.953 1.00 0.00 C ATOM 206 CD LYS A 13 -0.580 -11.741 -0.559 1.00 0.00 C ATOM 207 CE LYS A 13 -0.556 -12.062 0.948 1.00 0.00 C ATOM 208 NZ LYS A 13 -1.259 -13.324 1.238 1.00 0.00 N ATOM 0 H LYS A 13 -0.995 -6.131 -0.760 1.00 0.00 H new ATOM 0 HA LYS A 13 1.269 -7.992 -0.855 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.523 -9.112 0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.537 -9.137 -0.839 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.279 -10.438 -2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.175 -10.499 -0.532 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.617 -11.653 -0.882 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.147 -12.581 -1.103 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.476 -12.131 1.291 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.022 -11.248 1.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.226 -13.513 2.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.250 -13.248 0.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.798 -14.104 0.727 1.00 0.00 H new ATOM 221 N TRP A 14 0.884 -8.165 -3.358 1.00 0.00 N ATOM 222 CA TRP A 14 0.703 -8.278 -4.831 1.00 0.00 C ATOM 223 C TRP A 14 -0.047 -9.623 -5.051 1.00 0.00 C ATOM 224 O TRP A 14 0.521 -10.714 -4.923 1.00 0.00 O ATOM 225 CB TRP A 14 2.061 -8.210 -5.579 1.00 0.00 C ATOM 226 CG TRP A 14 2.807 -6.859 -5.613 1.00 0.00 C ATOM 227 CD1 TRP A 14 2.299 -5.554 -5.375 1.00 0.00 C ATOM 228 CD2 TRP A 14 4.143 -6.670 -5.939 1.00 0.00 C ATOM 229 NE1 TRP A 14 3.280 -4.569 -5.575 1.00 0.00 N ATOM 230 CE2 TRP A 14 4.417 -5.280 -5.903 1.00 0.00 C ATOM 231 CE3 TRP A 14 5.174 -7.593 -6.260 1.00 0.00 C ATOM 232 CZ2 TRP A 14 5.721 -4.802 -6.174 1.00 0.00 C ATOM 233 CZ3 TRP A 14 6.452 -7.099 -6.527 1.00 0.00 C ATOM 234 CH2 TRP A 14 6.721 -5.725 -6.484 1.00 0.00 C ATOM 0 H TRP A 14 1.776 -8.531 -3.025 1.00 0.00 H new ATOM 0 HA TRP A 14 0.129 -7.447 -5.240 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.726 -8.947 -5.129 1.00 0.00 H new ATOM 0 HB3 TRP A 14 1.890 -8.522 -6.609 1.00 0.00 H new ATOM 0 HD1 TRP A 14 1.282 -5.345 -5.077 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.176 -3.557 -5.496 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.973 -8.654 -6.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.938 -3.745 -6.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 7.247 -7.788 -6.771 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.720 -5.373 -6.695 1.00 0.00 H new ATOM 245 N GLY A 15 -1.352 -9.494 -5.320 1.00 0.00 N ATOM 246 CA GLY A 15 -2.316 -10.621 -5.267 1.00 0.00 C ATOM 247 C GLY A 15 -3.139 -10.647 -3.946 1.00 0.00 C ATOM 248 O GLY A 15 -3.292 -11.706 -3.334 1.00 0.00 O ATOM 0 H GLY A 15 -1.779 -8.606 -5.582 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.998 -10.550 -6.114 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.775 -11.561 -5.372 1.00 0.00 H new ATOM 252 N GLY A 16 -3.681 -9.482 -3.549 1.00 0.00 N ATOM 253 CA GLY A 16 -4.461 -9.304 -2.309 1.00 0.00 C ATOM 254 C GLY A 16 -5.526 -8.221 -2.512 1.00 0.00 C ATOM 255 O GLY A 16 -6.144 -8.067 -3.572 1.00 0.00 O ATOM 0 H GLY A 16 -3.588 -8.622 -4.090 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.935 -10.245 -2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.799 -9.025 -1.489 1.00 0.00 H new ATOM 259 N THR A 17 -5.683 -7.448 -1.439 1.00 0.00 N ATOM 260 CA THR A 17 -6.483 -6.186 -1.448 1.00 0.00 C ATOM 261 C THR A 17 -5.799 -5.121 -2.388 1.00 0.00 C ATOM 262 O THR A 17 -4.582 -4.939 -2.259 1.00 0.00 O ATOM 263 CB THR A 17 -6.706 -5.548 -0.032 1.00 0.00 C ATOM 264 OG1 THR A 17 -6.503 -6.458 1.046 1.00 0.00 O ATOM 265 CG2 THR A 17 -8.090 -4.930 0.136 1.00 0.00 C ATOM 0 H THR A 17 -5.268 -7.662 -0.532 1.00 0.00 H new ATOM 0 HA THR A 17 -7.468 -6.469 -1.820 1.00 0.00 H new ATOM 0 HB THR A 17 -5.946 -4.768 0.012 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.656 -5.997 1.897 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.180 -4.506 1.136 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.230 -4.143 -0.605 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.851 -5.698 -0.003 1.00 0.00 H new ATOM 273 N PRO A 18 -6.495 -4.390 -3.304 1.00 0.00 N ATOM 274 CA PRO A 18 -5.872 -3.323 -4.153 1.00 0.00 C ATOM 275 C PRO A 18 -5.098 -2.118 -3.544 1.00 0.00 C ATOM 276 O PRO A 18 -4.148 -1.579 -4.117 1.00 0.00 O ATOM 277 CB PRO A 18 -7.096 -2.817 -4.965 1.00 0.00 C ATOM 278 CG PRO A 18 -8.260 -3.061 -3.997 1.00 0.00 C ATOM 279 CD PRO A 18 -7.955 -4.473 -3.520 1.00 0.00 C ATOM 0 HA PRO A 18 -5.032 -3.785 -4.671 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.001 -1.764 -5.228 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.221 -3.368 -5.897 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.271 -2.343 -3.177 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.229 -2.994 -4.493 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.493 -4.725 -2.606 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.220 -5.225 -4.263 1.00 0.00 H new ATOM 287 N CYS A 19 -5.637 -1.718 -2.404 1.00 0.00 N ATOM 288 CA CYS A 19 -5.395 -0.417 -1.728 1.00 0.00 C ATOM 289 C CYS A 19 -6.260 0.653 -2.460 1.00 0.00 C ATOM 290 O CYS A 19 -6.475 0.635 -3.680 1.00 0.00 O ATOM 291 CB CYS A 19 -3.953 0.018 -1.446 1.00 0.00 C ATOM 292 SG CYS A 19 -3.123 -1.221 -0.436 1.00 0.00 S ATOM 0 H CYS A 19 -6.289 -2.307 -1.886 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.707 -0.550 -0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.415 0.154 -2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.948 0.980 -0.933 1.00 0.00 H new ATOM 297 N CYS A 20 -6.777 1.580 -1.660 1.00 0.00 N ATOM 298 CA CYS A 20 -7.909 2.452 -2.075 1.00 0.00 C ATOM 299 C CYS A 20 -7.534 3.862 -2.600 1.00 0.00 C ATOM 300 O CYS A 20 -7.848 4.188 -3.748 1.00 0.00 O ATOM 301 CB CYS A 20 -8.912 2.506 -0.894 1.00 0.00 C ATOM 302 SG CYS A 20 -10.595 2.116 -1.370 1.00 0.00 S ATOM 0 H CYS A 20 -6.440 1.760 -0.714 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.357 2.001 -2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.590 1.808 -0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.889 3.502 -0.453 1.00 0.00 H new ATOM 307 N ARG A 21 -6.920 4.695 -1.737 1.00 0.00 N ATOM 308 CA ARG A 21 -6.754 6.151 -1.981 1.00 0.00 C ATOM 309 C ARG A 21 -5.255 6.520 -1.845 1.00 0.00 C ATOM 310 O ARG A 21 -4.794 7.014 -0.809 1.00 0.00 O ATOM 311 CB ARG A 21 -7.669 6.921 -0.979 1.00 0.00 C ATOM 312 CG ARG A 21 -9.196 6.696 -1.117 1.00 0.00 C ATOM 313 CD ARG A 21 -9.819 7.422 -2.325 1.00 0.00 C ATOM 314 NE ARG A 21 -11.287 7.221 -2.377 1.00 0.00 N ATOM 315 CZ ARG A 21 -12.096 7.747 -3.316 1.00 0.00 C ATOM 316 NH1 ARG A 21 -11.671 8.513 -4.320 1.00 0.00 N ATOM 317 NH2 ARG A 21 -13.389 7.489 -3.238 1.00 0.00 N ATOM 0 H ARG A 21 -6.524 4.383 -0.850 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.057 6.431 -2.990 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -7.374 6.644 0.033 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.471 7.987 -1.088 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.391 5.627 -1.206 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.689 7.035 -0.206 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.598 8.488 -2.265 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.367 7.054 -3.246 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.713 6.645 -1.652 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.679 8.732 -4.410 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.338 8.880 -4.999 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -13.748 6.906 -2.482 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.028 7.873 -3.934 1.00 0.00 H new ATOM 330 N GLY A 22 -4.505 6.248 -2.924 1.00 0.00 N ATOM 331 CA GLY A 22 -3.043 6.450 -2.959 1.00 0.00 C ATOM 332 C GLY A 22 -2.309 5.140 -2.645 1.00 0.00 C ATOM 333 O GLY A 22 -2.242 4.736 -1.480 1.00 0.00 O ATOM 0 H GLY A 22 -4.890 5.883 -3.795 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.744 6.814 -3.942 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.759 7.215 -2.236 1.00 0.00 H new ATOM 337 N ARG A 23 -1.793 4.485 -3.697 1.00 0.00 N ATOM 338 CA ARG A 23 -1.247 3.110 -3.606 1.00 0.00 C ATOM 339 C ARG A 23 0.194 3.000 -4.183 1.00 0.00 C ATOM 340 O ARG A 23 0.725 3.880 -4.865 1.00 0.00 O ATOM 341 CB ARG A 23 -2.267 2.075 -4.170 1.00 0.00 C ATOM 342 CG ARG A 23 -2.557 2.045 -5.693 1.00 0.00 C ATOM 343 CD ARG A 23 -3.902 2.655 -6.140 1.00 0.00 C ATOM 344 NE ARG A 23 -3.892 4.138 -6.180 1.00 0.00 N ATOM 345 CZ ARG A 23 -4.972 4.905 -6.419 1.00 0.00 C ATOM 346 NH1 ARG A 23 -6.194 4.423 -6.639 1.00 0.00 N ATOM 347 NH2 ARG A 23 -4.811 6.215 -6.439 1.00 0.00 N ATOM 0 H ARG A 23 -1.740 4.886 -4.633 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.119 2.854 -2.554 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.918 1.083 -3.884 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.216 2.239 -3.659 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.753 2.573 -6.206 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.522 1.009 -6.029 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.154 2.274 -7.130 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.687 2.323 -5.461 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.003 4.610 -6.015 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.354 3.416 -6.632 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.970 5.061 -6.814 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.888 6.618 -6.276 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.609 6.824 -6.617 1.00 0.00 H new ATOM 360 N GLY A 24 0.804 1.865 -3.844 1.00 0.00 N ATOM 361 CA GLY A 24 2.238 1.580 -4.057 1.00 0.00 C ATOM 362 C GLY A 24 2.453 0.064 -4.095 1.00 0.00 C ATOM 363 O GLY A 24 2.549 -0.599 -5.131 1.00 0.00 O ATOM 0 H GLY A 24 0.308 1.092 -3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.575 2.030 -4.991 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.831 2.023 -3.257 1.00 0.00 H new ATOM 367 N CYS A 25 2.503 -0.398 -2.861 1.00 0.00 N ATOM 368 CA CYS A 25 2.693 -1.808 -2.447 1.00 0.00 C ATOM 369 C CYS A 25 4.161 -2.320 -2.497 1.00 0.00 C ATOM 370 O CYS A 25 4.449 -3.424 -2.969 1.00 0.00 O ATOM 371 CB CYS A 25 1.625 -2.804 -2.959 1.00 0.00 C ATOM 372 SG CYS A 25 1.834 -4.360 -2.084 1.00 0.00 S ATOM 0 H CYS A 25 2.408 0.225 -2.059 1.00 0.00 H new ATOM 0 HA CYS A 25 2.484 -1.773 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.624 -2.406 -2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.732 -2.956 -4.033 1.00 0.00 H new ATOM 377 N ILE A 26 5.073 -1.550 -1.877 1.00 0.00 N ATOM 378 CA ILE A 26 6.459 -1.986 -1.591 1.00 0.00 C ATOM 379 C ILE A 26 6.423 -2.821 -0.282 1.00 0.00 C ATOM 380 O ILE A 26 5.616 -2.608 0.630 1.00 0.00 O ATOM 381 CB ILE A 26 7.430 -0.769 -1.464 1.00 0.00 C ATOM 382 CG1 ILE A 26 7.436 0.086 -2.768 1.00 0.00 C ATOM 383 CG2 ILE A 26 8.837 -1.238 -1.003 1.00 0.00 C ATOM 384 CD1 ILE A 26 8.122 1.453 -2.716 1.00 0.00 C ATOM 0 H ILE A 26 4.872 -0.603 -1.557 1.00 0.00 H new ATOM 0 HA ILE A 26 6.839 -2.590 -2.415 1.00 0.00 H new ATOM 0 HB ILE A 26 7.068 -0.099 -0.684 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.915 -0.501 -3.552 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.401 0.241 -3.073 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.499 -0.376 -0.920 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.757 -1.728 -0.033 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.244 -1.939 -1.732 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.049 1.934 -3.691 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.635 2.076 -1.966 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.172 1.323 -2.453 1.00 0.00 H new ATOM 396 N CYS A 27 7.363 -3.772 -0.239 1.00 0.00 N ATOM 397 CA CYS A 27 7.404 -4.811 0.800 1.00 0.00 C ATOM 398 C CYS A 27 8.273 -4.540 2.063 1.00 0.00 C ATOM 399 O CYS A 27 9.010 -3.552 2.145 1.00 0.00 O ATOM 400 CB CYS A 27 7.651 -6.178 0.143 1.00 0.00 C ATOM 401 SG CYS A 27 6.169 -6.673 -0.735 1.00 0.00 S ATOM 0 H CYS A 27 8.117 -3.844 -0.922 1.00 0.00 H new ATOM 0 HA CYS A 27 6.417 -4.799 1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 27 8.495 -6.119 -0.544 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.907 -6.920 0.900 1.00 0.00 H new ATOM 406 N SER A 28 8.137 -5.435 3.071 1.00 0.00 N ATOM 407 CA SER A 28 8.756 -5.323 4.391 1.00 0.00 C ATOM 408 C SER A 28 10.140 -6.036 4.382 1.00 0.00 C ATOM 409 O SER A 28 10.858 -6.066 3.374 1.00 0.00 O ATOM 410 CB SER A 28 7.650 -5.949 5.288 1.00 0.00 C ATOM 411 OG SER A 28 6.459 -5.168 5.338 1.00 0.00 O ATOM 0 H SER A 28 7.572 -6.279 2.973 1.00 0.00 H new ATOM 0 HA SER A 28 9.017 -4.325 4.744 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.409 -6.944 4.915 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.038 -6.073 6.299 1.00 0.00 H new ATOM 0 HG SER A 28 5.711 -5.730 5.630 1.00 0.00 H new ATOM 417 N ILE A 29 10.500 -6.611 5.532 1.00 0.00 N ATOM 418 CA ILE A 29 11.793 -7.319 5.751 1.00 0.00 C ATOM 419 C ILE A 29 11.618 -8.865 5.494 1.00 0.00 C ATOM 420 O ILE A 29 11.970 -9.724 6.309 1.00 0.00 O ATOM 421 CB ILE A 29 12.285 -6.962 7.198 1.00 0.00 C ATOM 422 CG1 ILE A 29 12.066 -5.487 7.685 1.00 0.00 C ATOM 423 CG2 ILE A 29 13.751 -7.415 7.385 1.00 0.00 C ATOM 424 CD1 ILE A 29 13.057 -4.405 7.223 1.00 0.00 C ATOM 0 H ILE A 29 9.902 -6.606 6.358 1.00 0.00 H new ATOM 0 HA ILE A 29 12.560 -6.999 5.045 1.00 0.00 H new ATOM 0 HB ILE A 29 11.622 -7.524 7.855 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.069 -5.179 7.370 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.068 -5.494 8.775 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.084 -7.163 8.392 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.820 -8.493 7.239 1.00 0.00 H new ATOM 0 HG23 ILE A 29 14.384 -6.909 6.656 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.768 -3.443 7.645 1.00 0.00 H new ATOM 0 HD12 ILE A 29 14.061 -4.663 7.561 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.046 -4.342 6.135 1.00 0.00 H new ATOM 436 N MET A 30 11.038 -9.182 4.329 1.00 0.00 N ATOM 437 CA MET A 30 10.566 -10.544 3.956 1.00 0.00 C ATOM 438 C MET A 30 10.102 -10.626 2.471 1.00 0.00 C ATOM 439 O MET A 30 10.530 -11.544 1.765 1.00 0.00 O ATOM 440 CB MET A 30 9.467 -11.107 4.916 1.00 0.00 C ATOM 441 CG MET A 30 9.222 -12.622 4.807 1.00 0.00 C ATOM 442 SD MET A 30 8.068 -13.134 6.096 1.00 0.00 S ATOM 443 CE MET A 30 7.934 -14.897 5.742 1.00 0.00 C ATOM 0 H MET A 30 10.875 -8.492 3.596 1.00 0.00 H new ATOM 0 HA MET A 30 11.440 -11.186 4.070 1.00 0.00 H new ATOM 0 HB2 MET A 30 9.748 -10.873 5.943 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.530 -10.587 4.716 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.819 -12.867 3.824 1.00 0.00 H new ATOM 0 HG3 MET A 30 10.163 -13.162 4.910 1.00 0.00 H new ATOM 0 HE1 MET A 30 7.253 -15.361 6.455 1.00 0.00 H new ATOM 0 HE2 MET A 30 7.551 -15.037 4.731 1.00 0.00 H new ATOM 0 HE3 MET A 30 8.917 -15.361 5.825 1.00 0.00 H new ATOM 453 N GLY A 31 9.201 -9.727 2.022 1.00 0.00 N ATOM 454 CA GLY A 31 8.508 -9.875 0.715 1.00 0.00 C ATOM 455 C GLY A 31 7.138 -10.590 0.813 1.00 0.00 C ATOM 456 O GLY A 31 6.896 -11.541 0.066 1.00 0.00 O ATOM 0 H GLY A 31 8.933 -8.891 2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.362 -8.887 0.278 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.151 -10.433 0.034 1.00 0.00 H new ATOM 460 N THR A 32 6.265 -10.138 1.735 1.00 0.00 N ATOM 461 CA THR A 32 5.007 -10.847 2.113 1.00 0.00 C ATOM 462 C THR A 32 3.961 -9.805 2.598 1.00 0.00 C ATOM 463 O THR A 32 3.040 -9.398 1.885 1.00 0.00 O ATOM 464 CB THR A 32 5.218 -12.068 3.083 1.00 0.00 C ATOM 465 OG1 THR A 32 6.075 -11.727 4.169 1.00 0.00 O ATOM 466 CG2 THR A 32 5.762 -13.350 2.433 1.00 0.00 C ATOM 0 H THR A 32 6.405 -9.267 2.246 1.00 0.00 H new ATOM 0 HA THR A 32 4.607 -11.334 1.224 1.00 0.00 H new ATOM 0 HB THR A 32 4.207 -12.291 3.424 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.536 -12.531 4.487 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.869 -14.126 3.191 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.070 -13.689 1.662 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.734 -13.146 1.984 1.00 0.00 H new ATOM 474 N ASN A 33 4.177 -9.413 3.845 1.00 0.00 N ATOM 475 CA ASN A 33 3.319 -8.489 4.646 1.00 0.00 C ATOM 476 C ASN A 33 3.116 -7.003 4.221 1.00 0.00 C ATOM 477 O ASN A 33 2.162 -6.331 4.599 1.00 0.00 O ATOM 478 CB ASN A 33 3.872 -8.561 6.104 1.00 0.00 C ATOM 479 CG ASN A 33 2.785 -8.578 7.195 1.00 0.00 C ATOM 480 OD1 ASN A 33 2.125 -7.575 7.462 1.00 0.00 O ATOM 481 ND2 ASN A 33 2.574 -9.712 7.845 1.00 0.00 N ATOM 0 H ASN A 33 4.990 -9.734 4.371 1.00 0.00 H new ATOM 0 HA ASN A 33 2.305 -8.856 4.487 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.484 -9.457 6.204 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.527 -7.707 6.274 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.860 -9.758 8.572 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.125 -10.540 7.618 1.00 0.00 H new ATOM 488 N CYS A 34 4.144 -6.571 3.530 1.00 0.00 N ATOM 489 CA CYS A 34 4.336 -5.303 2.804 1.00 0.00 C ATOM 490 C CYS A 34 3.741 -4.003 3.440 1.00 0.00 C ATOM 491 O CYS A 34 3.678 -3.892 4.667 1.00 0.00 O ATOM 492 CB CYS A 34 4.099 -5.591 1.298 1.00 0.00 C ATOM 493 SG CYS A 34 4.848 -7.116 0.690 1.00 0.00 S ATOM 0 H CYS A 34 4.973 -7.158 3.443 1.00 0.00 H new ATOM 0 HA CYS A 34 5.367 -4.968 2.915 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.025 -5.633 1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.489 -4.755 0.717 1.00 0.00 H new ATOM 498 N GLU A 35 3.382 -3.007 2.614 1.00 0.00 N ATOM 499 CA GLU A 35 2.889 -1.672 3.053 1.00 0.00 C ATOM 500 C GLU A 35 2.490 -0.878 1.771 1.00 0.00 C ATOM 501 O GLU A 35 3.244 -0.878 0.791 1.00 0.00 O ATOM 502 CB GLU A 35 3.880 -0.884 3.971 1.00 0.00 C ATOM 503 CG GLU A 35 5.380 -0.767 3.606 1.00 0.00 C ATOM 504 CD GLU A 35 5.743 0.205 2.477 1.00 0.00 C ATOM 505 OE1 GLU A 35 5.050 1.164 2.135 1.00 0.00 O ATOM 506 OE2 GLU A 35 6.950 -0.112 1.911 1.00 0.00 O ATOM 0 H GLU A 35 3.424 -3.100 1.599 1.00 0.00 H new ATOM 0 HA GLU A 35 2.023 -1.814 3.700 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.493 0.131 4.062 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.826 -1.336 4.961 1.00 0.00 H new ATOM 0 HG2 GLU A 35 5.925 -0.467 4.501 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.741 -1.758 3.330 1.00 0.00 H new ATOM 514 N CYS A 36 1.306 -0.218 1.746 1.00 0.00 N ATOM 515 CA CYS A 36 0.849 0.546 0.547 1.00 0.00 C ATOM 516 C CYS A 36 1.353 1.995 0.647 1.00 0.00 C ATOM 517 O CYS A 36 0.698 2.826 1.281 1.00 0.00 O ATOM 518 CB CYS A 36 -0.683 0.489 0.353 1.00 0.00 C ATOM 519 SG CYS A 36 -1.151 -0.985 -0.561 1.00 0.00 S ATOM 0 H CYS A 36 0.653 -0.196 2.530 1.00 0.00 H new ATOM 0 HA CYS A 36 1.276 0.076 -0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.178 0.494 1.324 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.021 1.377 -0.181 1.00 0.00 H new ATOM 524 N LYS A 37 2.507 2.291 0.008 1.00 0.00 N ATOM 525 CA LYS A 37 3.229 3.587 0.166 1.00 0.00 C ATOM 526 C LYS A 37 2.280 4.822 -0.056 1.00 0.00 C ATOM 527 O LYS A 37 1.553 4.793 -1.056 1.00 0.00 O ATOM 528 CB LYS A 37 4.470 3.577 -0.772 1.00 0.00 C ATOM 529 CG LYS A 37 5.568 4.618 -0.451 1.00 0.00 C ATOM 530 CD LYS A 37 6.402 4.361 0.822 1.00 0.00 C ATOM 531 CE LYS A 37 7.454 3.244 0.698 1.00 0.00 C ATOM 532 NZ LYS A 37 8.182 3.050 1.965 1.00 0.00 N ATOM 0 H LYS A 37 2.968 1.644 -0.632 1.00 0.00 H new ATOM 0 HA LYS A 37 3.579 3.696 1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.918 2.584 -0.740 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.130 3.740 -1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.248 4.671 -1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.096 5.596 -0.359 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.908 5.286 1.099 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.724 4.111 1.638 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.966 2.313 0.410 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.160 3.493 -0.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.884 2.291 1.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.666 3.933 2.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.510 2.789 2.715 1.00 0.00 H new ATOM 545 N PRO A 38 2.214 5.853 0.845 1.00 0.00 N ATOM 546 CA PRO A 38 1.142 6.877 0.894 1.00 0.00 C ATOM 547 C PRO A 38 0.353 7.315 -0.371 1.00 0.00 C ATOM 548 O PRO A 38 -0.864 7.113 -0.401 1.00 0.00 O ATOM 549 CB PRO A 38 1.792 8.037 1.664 1.00 0.00 C ATOM 550 CG PRO A 38 2.764 7.363 2.628 1.00 0.00 C ATOM 551 CD PRO A 38 3.145 6.032 1.972 1.00 0.00 C ATOM 0 HA PRO A 38 0.277 6.407 1.363 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.311 8.719 0.990 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.046 8.625 2.199 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.645 7.984 2.793 1.00 0.00 H new ATOM 0 HG3 PRO A 38 2.301 7.201 3.601 1.00 0.00 H new ATOM 0 HD2 PRO A 38 4.178 6.050 1.625 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.061 5.209 2.682 1.00 0.00 H new ATOM 559 N ARG A 39 1.026 7.873 -1.398 1.00 0.00 N ATOM 560 CA ARG A 39 0.406 8.083 -2.730 1.00 0.00 C ATOM 561 C ARG A 39 1.501 8.068 -3.821 1.00 0.00 C ATOM 562 O ARG A 39 2.250 9.037 -3.987 1.00 0.00 O ATOM 563 CB ARG A 39 -0.583 9.280 -2.841 1.00 0.00 C ATOM 564 CG ARG A 39 -0.032 10.721 -2.793 1.00 0.00 C ATOM 565 CD ARG A 39 -1.133 11.794 -2.880 1.00 0.00 C ATOM 566 NE ARG A 39 -0.529 13.142 -3.016 1.00 0.00 N ATOM 567 CZ ARG A 39 -1.206 14.302 -2.934 1.00 0.00 C ATOM 568 NH1 ARG A 39 -2.512 14.384 -2.699 1.00 0.00 N ATOM 569 NH2 ARG A 39 -0.534 15.427 -3.092 1.00 0.00 N ATOM 0 H ARG A 39 1.995 8.186 -1.335 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.264 7.239 -2.894 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.128 9.169 -3.778 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.310 9.180 -2.035 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.528 10.858 -1.868 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.670 10.862 -3.615 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.781 11.591 -3.732 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.758 11.756 -1.988 1.00 0.00 H new ATOM 0 HE ARG A 39 0.476 13.194 -3.184 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.061 13.534 -2.569 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.965 15.297 -2.649 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.470 15.401 -3.271 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.019 16.323 -3.036 1.00 0.00 H new ATOM 582 N LEU A 40 1.600 6.934 -4.540 1.00 0.00 N ATOM 583 CA LEU A 40 2.370 6.867 -5.804 1.00 0.00 C ATOM 584 C LEU A 40 1.301 6.885 -6.928 1.00 0.00 C ATOM 585 O LEU A 40 0.561 5.929 -7.180 1.00 0.00 O ATOM 586 CB LEU A 40 3.392 5.716 -5.897 1.00 0.00 C ATOM 587 CG LEU A 40 4.364 5.855 -7.111 1.00 0.00 C ATOM 588 CD1 LEU A 40 5.800 5.423 -6.753 1.00 0.00 C ATOM 589 CD2 LEU A 40 3.877 5.081 -8.351 1.00 0.00 C ATOM 0 H LEU A 40 1.160 6.054 -4.272 1.00 0.00 H new ATOM 0 HA LEU A 40 3.045 7.719 -5.888 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.974 5.680 -4.976 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.858 4.769 -5.974 1.00 0.00 H new ATOM 0 HG LEU A 40 4.373 6.916 -7.360 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.442 5.536 -7.626 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.176 6.047 -5.943 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.798 4.380 -6.437 1.00 0.00 H new ATOM 0 HD21 LEU A 40 4.590 5.212 -9.165 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.793 4.022 -8.109 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.902 5.461 -8.658 1.00 0.00 H new ATOM 601 N ILE A 41 1.272 8.050 -7.556 1.00 0.00 N ATOM 602 CA ILE A 41 0.328 8.424 -8.644 1.00 0.00 C ATOM 603 C ILE A 41 1.251 8.935 -9.777 1.00 0.00 C ATOM 604 O ILE A 41 1.783 8.202 -10.617 1.00 0.00 O ATOM 605 CB ILE A 41 -0.928 9.249 -8.134 1.00 0.00 C ATOM 606 CG1 ILE A 41 -0.628 10.379 -7.093 1.00 0.00 C ATOM 607 CG2 ILE A 41 -2.020 8.296 -7.588 1.00 0.00 C ATOM 608 CD1 ILE A 41 -1.731 11.431 -6.919 1.00 0.00 C ATOM 0 H ILE A 41 1.922 8.802 -7.327 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.264 7.617 -9.076 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.282 9.775 -9.020 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.437 9.915 -6.125 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.290 10.887 -7.389 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.873 8.880 -7.243 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.340 7.618 -8.379 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.616 7.718 -6.757 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.420 12.165 -6.176 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.910 11.932 -7.871 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.648 10.945 -6.587 1.00 0.00 H new ATOM 620 N MET A 42 1.422 10.226 -9.672 1.00 0.00 N ATOM 621 CA MET A 42 2.515 10.991 -10.330 1.00 0.00 C ATOM 622 C MET A 42 3.400 11.470 -9.139 1.00 0.00 C ATOM 623 O MET A 42 3.384 12.647 -8.776 1.00 0.00 O ATOM 624 CB MET A 42 1.959 12.133 -11.223 1.00 0.00 C ATOM 625 CG MET A 42 1.283 11.669 -12.525 1.00 0.00 C ATOM 626 SD MET A 42 2.488 10.836 -13.582 1.00 0.00 S ATOM 627 CE MET A 42 1.456 10.378 -14.989 1.00 0.00 C ATOM 0 H MET A 42 0.802 10.816 -9.117 1.00 0.00 H new ATOM 0 HA MET A 42 3.101 10.401 -11.034 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.239 12.710 -10.643 1.00 0.00 H new ATOM 0 HB3 MET A 42 2.777 12.807 -11.476 1.00 0.00 H new ATOM 0 HG2 MET A 42 0.459 10.993 -12.296 1.00 0.00 H new ATOM 0 HG3 MET A 42 0.857 12.525 -13.049 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.061 9.854 -15.729 1.00 0.00 H new ATOM 0 HE2 MET A 42 0.650 9.726 -14.652 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.033 11.277 -15.438 1.00 0.00 H new ATOM 637 N GLU A 43 4.148 10.522 -8.524 1.00 0.00 N ATOM 638 CA GLU A 43 4.840 10.622 -7.236 1.00 0.00 C ATOM 639 C GLU A 43 4.689 11.852 -6.302 1.00 0.00 C ATOM 640 O GLU A 43 5.427 12.840 -6.339 1.00 0.00 O ATOM 641 CB GLU A 43 6.109 9.792 -7.295 1.00 0.00 C ATOM 642 CG GLU A 43 7.280 10.616 -7.750 1.00 0.00 C ATOM 643 CD GLU A 43 8.526 9.818 -8.133 1.00 0.00 C ATOM 644 OE1 GLU A 43 9.358 9.429 -7.315 1.00 0.00 O ATOM 645 OE2 GLU A 43 8.601 9.591 -9.483 1.00 0.00 O ATOM 0 H GLU A 43 4.287 9.607 -8.953 1.00 0.00 H new ATOM 0 HA GLU A 43 4.194 10.192 -6.471 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.318 9.372 -6.311 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.966 8.953 -7.976 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.972 11.213 -8.608 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.544 11.313 -6.955 1.00 0.00 H new ATOM 653 N GLY A 44 3.616 11.715 -5.529 1.00 0.00 N ATOM 654 CA GLY A 44 3.115 12.754 -4.599 1.00 0.00 C ATOM 655 C GLY A 44 2.482 14.051 -5.172 1.00 0.00 C ATOM 656 O GLY A 44 2.514 15.059 -4.462 1.00 0.00 O ATOM 0 H GLY A 44 3.050 10.866 -5.522 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.372 12.285 -3.955 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.948 13.051 -3.961 1.00 0.00 H new ATOM 660 N LEU A 45 1.928 14.058 -6.407 1.00 0.00 N ATOM 661 CA LEU A 45 1.474 15.305 -7.081 1.00 0.00 C ATOM 662 C LEU A 45 0.086 15.048 -7.740 1.00 0.00 C ATOM 663 O LEU A 45 -0.023 14.848 -8.956 1.00 0.00 O ATOM 664 CB LEU A 45 2.527 15.775 -8.132 1.00 0.00 C ATOM 665 CG LEU A 45 3.965 16.095 -7.629 1.00 0.00 C ATOM 666 CD1 LEU A 45 4.986 15.918 -8.764 1.00 0.00 C ATOM 667 CD2 LEU A 45 4.070 17.493 -6.989 1.00 0.00 C ATOM 0 H LEU A 45 1.783 13.214 -6.961 1.00 0.00 H new ATOM 0 HA LEU A 45 1.373 16.105 -6.347 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.604 15.002 -8.897 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.137 16.668 -8.620 1.00 0.00 H new ATOM 0 HG LEU A 45 4.198 15.380 -6.840 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.985 16.146 -8.393 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.958 14.889 -9.122 1.00 0.00 H new ATOM 0 HD13 LEU A 45 4.740 16.594 -9.583 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.093 17.665 -6.656 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.796 18.251 -7.723 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.395 17.554 -6.135 1.00 0.00 H new ATOM 679 N GLY A 46 -0.983 15.105 -6.929 1.00 0.00 N ATOM 680 CA GLY A 46 -2.362 15.097 -7.457 1.00 0.00 C ATOM 681 C GLY A 46 -3.415 15.239 -6.350 1.00 0.00 C ATOM 682 O GLY A 46 -3.652 16.346 -5.857 1.00 0.00 O ATOM 0 H GLY A 46 -0.923 15.157 -5.912 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.479 15.911 -8.172 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.534 14.168 -8.001 1.00 0.00 H new ATOM 686 N LEU A 47 -4.080 14.119 -6.018 1.00 0.00 N ATOM 687 CA LEU A 47 -5.275 14.114 -5.129 1.00 0.00 C ATOM 688 C LEU A 47 -5.397 12.787 -4.320 1.00 0.00 C ATOM 689 O LEU A 47 -5.369 12.841 -3.086 1.00 0.00 O ATOM 690 CB LEU A 47 -6.602 14.559 -5.826 1.00 0.00 C ATOM 691 CG LEU A 47 -7.120 13.802 -7.091 1.00 0.00 C ATOM 692 CD1 LEU A 47 -8.653 13.918 -7.211 1.00 0.00 C ATOM 693 CD2 LEU A 47 -6.468 14.286 -8.404 1.00 0.00 C ATOM 0 H LEU A 47 -3.814 13.193 -6.351 1.00 0.00 H new ATOM 0 HA LEU A 47 -5.101 14.902 -4.396 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.392 14.513 -5.076 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.486 15.607 -6.102 1.00 0.00 H new ATOM 0 HG LEU A 47 -6.833 12.760 -6.949 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -8.990 13.383 -8.099 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.121 13.485 -6.327 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.933 14.968 -7.292 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -6.873 13.719 -9.242 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -6.680 15.346 -8.547 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -5.390 14.136 -8.352 1.00 0.00 H new ATOM 705 N ALA A 48 -5.539 11.616 -4.979 1.00 0.00 N ATOM 706 CA ALA A 48 -5.722 10.316 -4.289 1.00 0.00 C ATOM 707 C ALA A 48 -4.354 9.727 -3.893 1.00 0.00 C ATOM 708 O ALA A 48 -3.547 9.263 -4.698 1.00 0.00 O ATOM 709 CB ALA A 48 -6.508 9.359 -5.204 1.00 0.00 C ATOM 710 OXT ALA A 48 -4.136 9.795 -2.540 1.00 0.00 O ATOM 0 H ALA A 48 -5.530 11.543 -5.996 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.294 10.461 -3.372 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.644 8.403 -4.699 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.483 9.791 -5.431 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.955 9.205 -6.130 1.00 0.00 H new TER 717 ALA A 48