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 Set 1.1: A 30 MET CE :methyl -155:sc= 0 (180deg=0) USER MOD Set 1.2: A 32 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) 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= 0.0095 USER MOD Single : A 28 SER OG : rot 180:sc=-0.00978 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 -15.794 -10.391 -0.654 1.00 0.00 N ATOM 2 CA LYS A 1 -15.262 -9.300 -1.499 1.00 0.00 C ATOM 3 C LYS A 1 -14.323 -8.419 -0.633 1.00 0.00 C ATOM 4 O LYS A 1 -14.761 -7.789 0.337 1.00 0.00 O ATOM 5 CB LYS A 1 -16.438 -8.514 -2.138 1.00 0.00 C ATOM 6 CG LYS A 1 -16.013 -7.502 -3.229 1.00 0.00 C ATOM 7 CD LYS A 1 -17.171 -6.700 -3.858 1.00 0.00 C ATOM 8 CE LYS A 1 -18.093 -7.515 -4.786 1.00 0.00 C ATOM 9 NZ LYS A 1 -19.138 -6.667 -5.387 1.00 0.00 N ATOM 0 H1 LYS A 1 -16.426 -10.992 -1.220 1.00 0.00 H new ATOM 0 H2 LYS A 1 -15.006 -10.964 -0.290 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.324 -9.985 0.143 1.00 0.00 H new ATOM 0 HA LYS A 1 -14.670 -9.689 -2.328 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -17.140 -9.225 -2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.971 -7.980 -1.352 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.299 -6.802 -2.796 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.492 -8.041 -4.020 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.773 -6.270 -3.058 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.752 -5.868 -4.424 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.500 -7.978 -5.575 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -18.558 -8.323 -4.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -19.741 -7.246 -6.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -19.718 -6.245 -4.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -18.693 -5.911 -5.946 1.00 0.00 H new ATOM 24 N LYS A 2 -13.032 -8.367 -1.014 1.00 0.00 N ATOM 25 CA LYS A 2 -11.999 -7.576 -0.283 1.00 0.00 C ATOM 26 C LYS A 2 -12.106 -6.042 -0.567 1.00 0.00 C ATOM 27 O LYS A 2 -12.299 -5.277 0.382 1.00 0.00 O ATOM 28 CB LYS A 2 -10.568 -8.120 -0.552 1.00 0.00 C ATOM 29 CG LYS A 2 -10.281 -9.580 -0.132 1.00 0.00 C ATOM 30 CD LYS A 2 -8.813 -9.984 -0.382 1.00 0.00 C ATOM 31 CE LYS A 2 -8.508 -11.436 0.026 1.00 0.00 C ATOM 32 NZ LYS A 2 -7.093 -11.774 -0.210 1.00 0.00 N ATOM 0 H LYS A 2 -12.669 -8.864 -1.828 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.201 -7.703 0.781 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.366 -8.029 -1.619 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.858 -7.474 -0.037 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.514 -9.704 0.925 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.939 -10.251 -0.684 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.582 -9.854 -1.439 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.158 -9.312 0.173 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.747 -11.577 1.080 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.145 -12.116 -0.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.919 -12.759 0.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.873 -11.662 -1.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.487 -11.140 0.349 1.00 0.00 H new ATOM 45 N LYS A 3 -12.008 -5.606 -1.848 1.00 0.00 N ATOM 46 CA LYS A 3 -12.249 -4.199 -2.298 1.00 0.00 C ATOM 47 C LYS A 3 -11.448 -3.083 -1.549 1.00 0.00 C ATOM 48 O LYS A 3 -12.008 -2.323 -0.755 1.00 0.00 O ATOM 49 CB LYS A 3 -13.758 -3.886 -2.538 1.00 0.00 C ATOM 50 CG LYS A 3 -14.730 -3.988 -1.338 1.00 0.00 C ATOM 51 CD LYS A 3 -16.168 -3.560 -1.688 1.00 0.00 C ATOM 52 CE LYS A 3 -17.152 -3.798 -0.528 1.00 0.00 C ATOM 53 NZ LYS A 3 -18.523 -3.401 -0.894 1.00 0.00 N ATOM 0 H LYS A 3 -11.755 -6.228 -2.616 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.785 -4.158 -3.283 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.828 -2.874 -2.937 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.118 -4.561 -3.315 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.741 -5.015 -0.973 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.360 -3.365 -0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -16.174 -2.503 -1.955 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -16.505 -4.112 -2.565 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -17.139 -4.852 -0.249 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -16.829 -3.233 0.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -19.161 -3.574 -0.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -18.539 -2.390 -1.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -18.839 -3.958 -1.713 1.00 0.00 H new ATOM 66 N CYS A 4 -10.131 -3.015 -1.833 1.00 0.00 N ATOM 67 CA CYS A 4 -9.149 -2.060 -1.233 1.00 0.00 C ATOM 68 C CYS A 4 -9.090 -1.918 0.333 1.00 0.00 C ATOM 69 O CYS A 4 -9.904 -2.470 1.079 1.00 0.00 O ATOM 70 CB CYS A 4 -9.217 -0.717 -1.972 1.00 0.00 C ATOM 71 SG CYS A 4 -10.724 0.201 -1.617 1.00 0.00 S ATOM 0 H CYS A 4 -9.696 -3.642 -2.510 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.182 -2.536 -1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.354 -0.111 -1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.150 -0.895 -3.045 1.00 0.00 H new ATOM 76 N ILE A 5 -8.076 -1.170 0.808 1.00 0.00 N ATOM 77 CA ILE A 5 -7.696 -1.050 2.240 1.00 0.00 C ATOM 78 C ILE A 5 -8.227 0.294 2.844 1.00 0.00 C ATOM 79 O ILE A 5 -9.012 0.256 3.795 1.00 0.00 O ATOM 80 CB ILE A 5 -6.133 -1.272 2.324 1.00 0.00 C ATOM 81 CG1 ILE A 5 -5.725 -2.690 1.797 1.00 0.00 C ATOM 82 CG2 ILE A 5 -5.564 -0.943 3.716 1.00 0.00 C ATOM 83 CD1 ILE A 5 -4.420 -3.358 2.265 1.00 0.00 C ATOM 0 H ILE A 5 -7.479 -0.615 0.195 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.166 -1.809 2.865 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.665 -0.553 1.652 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.540 -3.370 2.044 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.681 -2.627 0.710 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.487 -1.113 3.718 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.767 0.101 3.955 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.034 -1.584 4.462 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.319 -4.333 1.788 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.572 -2.730 1.992 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.444 -3.485 3.347 1.00 0.00 H new ATOM 95 N ALA A 6 -7.744 1.450 2.336 1.00 0.00 N ATOM 96 CA ALA A 6 -7.955 2.809 2.912 1.00 0.00 C ATOM 97 C ALA A 6 -7.025 3.096 4.129 1.00 0.00 C ATOM 98 O ALA A 6 -7.490 3.360 5.243 1.00 0.00 O ATOM 99 CB ALA A 6 -9.437 3.205 3.125 1.00 0.00 C ATOM 0 H ALA A 6 -7.178 1.470 1.488 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.635 3.500 2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.488 4.209 3.547 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.960 3.186 2.169 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.907 2.499 3.809 1.00 0.00 H new ATOM 105 N LYS A 7 -5.697 3.054 3.889 1.00 0.00 N ATOM 106 CA LYS A 7 -4.664 3.337 4.907 1.00 0.00 C ATOM 107 C LYS A 7 -3.365 3.676 4.129 1.00 0.00 C ATOM 108 O LYS A 7 -2.832 2.861 3.367 1.00 0.00 O ATOM 109 CB LYS A 7 -4.461 2.128 5.869 1.00 0.00 C ATOM 110 CG LYS A 7 -3.496 2.386 7.052 1.00 0.00 C ATOM 111 CD LYS A 7 -3.311 1.190 8.010 1.00 0.00 C ATOM 112 CE LYS A 7 -4.525 0.897 8.913 1.00 0.00 C ATOM 113 NZ LYS A 7 -4.258 -0.228 9.825 1.00 0.00 N ATOM 0 H LYS A 7 -5.309 2.821 2.975 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.962 4.170 5.544 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.432 1.835 6.269 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.086 1.283 5.292 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.522 2.668 6.653 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.864 3.238 7.624 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.090 0.300 7.421 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.442 1.378 8.641 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.772 1.786 9.493 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.393 0.668 8.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.094 -0.400 10.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.046 -1.082 9.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.445 0.002 10.431 1.00 0.00 H new ATOM 126 N ASP A 8 -2.827 4.876 4.398 1.00 0.00 N ATOM 127 CA ASP A 8 -1.493 5.308 3.981 1.00 0.00 C ATOM 128 C ASP A 8 -0.453 4.556 4.854 1.00 0.00 C ATOM 129 O ASP A 8 -0.502 4.635 6.087 1.00 0.00 O ATOM 130 CB ASP A 8 -1.459 6.821 4.294 1.00 0.00 C ATOM 131 CG ASP A 8 -2.346 7.760 3.459 1.00 0.00 C ATOM 132 OD1 ASP A 8 -1.999 8.242 2.383 1.00 0.00 O ATOM 133 OD2 ASP A 8 -3.558 7.996 4.055 1.00 0.00 O ATOM 0 H ASP A 8 -3.327 5.590 4.928 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.273 5.109 2.932 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.733 6.950 5.341 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.428 7.159 4.190 1.00 0.00 H new ATOM 139 N TYR A 9 0.472 3.824 4.212 1.00 0.00 N ATOM 140 CA TYR A 9 1.364 2.844 4.874 1.00 0.00 C ATOM 141 C TYR A 9 0.590 1.510 5.220 1.00 0.00 C ATOM 142 O TYR A 9 0.818 0.892 6.266 1.00 0.00 O ATOM 143 CB TYR A 9 2.226 3.343 6.080 1.00 0.00 C ATOM 144 CG TYR A 9 2.975 4.676 5.939 1.00 0.00 C ATOM 145 CD1 TYR A 9 4.191 4.743 5.253 1.00 0.00 C ATOM 146 CD2 TYR A 9 2.449 5.838 6.517 1.00 0.00 C ATOM 147 CE1 TYR A 9 4.865 5.956 5.142 1.00 0.00 C ATOM 148 CE2 TYR A 9 3.114 7.051 6.391 1.00 0.00 C ATOM 149 CZ TYR A 9 4.329 7.110 5.712 1.00 0.00 C ATOM 150 OH TYR A 9 4.981 8.308 5.579 1.00 0.00 O ATOM 0 H TYR A 9 0.627 3.893 3.206 1.00 0.00 H new ATOM 0 HA TYR A 9 2.121 2.653 4.114 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.570 3.421 6.947 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.962 2.571 6.305 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.609 3.852 4.808 1.00 0.00 H new ATOM 0 HD2 TYR A 9 1.519 5.791 7.065 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.805 6.003 4.613 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.690 7.947 6.819 1.00 0.00 H new ATOM 0 HH TYR A 9 4.471 9.010 6.035 1.00 0.00 H new ATOM 160 N GLY A 10 -0.339 1.075 4.340 1.00 0.00 N ATOM 161 CA GLY A 10 -1.229 -0.082 4.576 1.00 0.00 C ATOM 162 C GLY A 10 -0.511 -1.402 4.275 1.00 0.00 C ATOM 163 O GLY A 10 0.135 -1.532 3.243 1.00 0.00 O ATOM 0 H GLY A 10 -0.493 1.523 3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.569 -0.078 5.612 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.116 0.004 3.949 1.00 0.00 H new ATOM 167 N ARG A 11 -0.578 -2.324 5.238 1.00 0.00 N ATOM 168 CA ARG A 11 0.185 -3.586 5.341 1.00 0.00 C ATOM 169 C ARG A 11 -0.401 -4.633 4.352 1.00 0.00 C ATOM 170 O ARG A 11 -1.069 -5.628 4.645 1.00 0.00 O ATOM 171 CB ARG A 11 0.168 -3.984 6.850 1.00 0.00 C ATOM 172 CG ARG A 11 0.609 -5.403 7.270 1.00 0.00 C ATOM 173 CD ARG A 11 1.947 -5.898 6.691 1.00 0.00 C ATOM 174 NE ARG A 11 2.224 -7.299 7.146 1.00 0.00 N ATOM 175 CZ ARG A 11 1.899 -8.428 6.645 1.00 0.00 C ATOM 176 NH1 ARG A 11 1.192 -8.549 5.524 1.00 0.00 N ATOM 177 NH2 ARG A 11 2.284 -9.528 7.266 1.00 0.00 N ATOM 0 H ARG A 11 -1.212 -2.206 6.028 1.00 0.00 H new ATOM 0 HA ARG A 11 1.229 -3.500 5.039 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.803 -3.275 7.381 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.849 -3.837 7.214 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.674 -5.434 8.358 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.172 -6.105 6.977 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.916 -5.862 5.602 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.755 -5.239 7.009 1.00 0.00 H new ATOM 0 HE ARG A 11 2.767 -7.362 8.007 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.884 -7.716 5.023 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.959 -9.475 5.166 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.829 -9.464 8.126 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.037 -10.442 6.886 1.00 0.00 H new ATOM 190 N CYS A 12 0.031 -4.307 3.152 1.00 0.00 N ATOM 191 CA CYS A 12 -0.466 -4.893 1.877 1.00 0.00 C ATOM 192 C CYS A 12 0.074 -6.348 1.695 1.00 0.00 C ATOM 193 O CYS A 12 0.841 -6.895 2.501 1.00 0.00 O ATOM 194 CB CYS A 12 -0.021 -4.006 0.687 1.00 0.00 C ATOM 195 SG CYS A 12 1.578 -4.507 0.068 1.00 0.00 S ATOM 0 H CYS A 12 0.760 -3.608 3.008 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.555 -4.932 1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.759 -4.069 -0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.019 -2.963 1.002 1.00 0.00 H new ATOM 200 N LYS A 13 -0.324 -6.938 0.570 1.00 0.00 N ATOM 201 CA LYS A 13 0.344 -8.149 0.035 1.00 0.00 C ATOM 202 C LYS A 13 0.382 -8.034 -1.519 1.00 0.00 C ATOM 203 O LYS A 13 -0.375 -7.286 -2.154 1.00 0.00 O ATOM 204 CB LYS A 13 -0.213 -9.490 0.590 1.00 0.00 C ATOM 205 CG LYS A 13 -1.587 -9.950 0.069 1.00 0.00 C ATOM 206 CD LYS A 13 -1.915 -11.424 0.381 1.00 0.00 C ATOM 207 CE LYS A 13 -2.293 -11.753 1.840 1.00 0.00 C ATOM 208 NZ LYS A 13 -3.599 -11.193 2.239 1.00 0.00 N ATOM 0 H LYS A 13 -1.104 -6.606 0.003 1.00 0.00 H new ATOM 0 HA LYS A 13 1.370 -8.185 0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.512 -10.274 0.370 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.273 -9.408 1.675 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.360 -9.317 0.504 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.623 -9.801 -1.010 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.739 -11.733 -0.262 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.052 -12.031 0.108 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.314 -12.835 1.969 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.520 -11.368 2.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.798 -11.447 3.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.576 -10.157 2.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.345 -11.580 1.626 1.00 0.00 H new ATOM 221 N TRP A 14 1.298 -8.803 -2.122 1.00 0.00 N ATOM 222 CA TRP A 14 1.437 -8.877 -3.600 1.00 0.00 C ATOM 223 C TRP A 14 0.716 -10.187 -4.020 1.00 0.00 C ATOM 224 O TRP A 14 1.251 -11.294 -3.900 1.00 0.00 O ATOM 225 CB TRP A 14 2.927 -8.794 -4.010 1.00 0.00 C ATOM 226 CG TRP A 14 3.677 -7.456 -3.797 1.00 0.00 C ATOM 227 CD1 TRP A 14 3.176 -6.138 -3.547 1.00 0.00 C ATOM 228 CD2 TRP A 14 5.057 -7.307 -3.871 1.00 0.00 C ATOM 229 NE1 TRP A 14 4.218 -5.199 -3.497 1.00 0.00 N ATOM 230 CE2 TRP A 14 5.368 -5.936 -3.700 1.00 0.00 C ATOM 231 CE3 TRP A 14 6.098 -8.257 -4.059 1.00 0.00 C ATOM 232 CZ2 TRP A 14 6.715 -5.502 -3.720 1.00 0.00 C ATOM 233 CZ3 TRP A 14 7.419 -7.807 -4.066 1.00 0.00 C ATOM 234 CH2 TRP A 14 7.722 -6.450 -3.901 1.00 0.00 C ATOM 0 H TRP A 14 1.961 -9.389 -1.615 1.00 0.00 H new ATOM 0 HA TRP A 14 0.977 -8.037 -4.121 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.465 -9.567 -3.462 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.995 -9.048 -5.068 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.132 -5.898 -3.414 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.142 -4.193 -3.344 1.00 0.00 H new ATOM 0 HE3 TRP A 14 5.871 -9.304 -4.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.958 -4.457 -3.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.221 -8.517 -4.201 1.00 0.00 H new ATOM 0 HH2 TRP A 14 8.754 -6.132 -3.914 1.00 0.00 H new ATOM 245 N GLY A 15 -0.540 -10.009 -4.456 1.00 0.00 N ATOM 246 CA GLY A 15 -1.514 -11.110 -4.656 1.00 0.00 C ATOM 247 C GLY A 15 -2.666 -11.109 -3.612 1.00 0.00 C ATOM 248 O GLY A 15 -3.016 -12.167 -3.084 1.00 0.00 O ATOM 0 H GLY A 15 -0.919 -9.090 -4.684 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.940 -11.032 -5.656 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.989 -12.064 -4.606 1.00 0.00 H new ATOM 252 N GLY A 16 -3.264 -9.931 -3.358 1.00 0.00 N ATOM 253 CA GLY A 16 -4.326 -9.742 -2.351 1.00 0.00 C ATOM 254 C GLY A 16 -5.215 -8.554 -2.731 1.00 0.00 C ATOM 255 O GLY A 16 -5.515 -8.273 -3.897 1.00 0.00 O ATOM 0 H GLY A 16 -3.021 -9.072 -3.852 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.929 -10.647 -2.275 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.881 -9.573 -1.371 1.00 0.00 H new ATOM 259 N THR A 17 -5.598 -7.847 -1.669 1.00 0.00 N ATOM 260 CA THR A 17 -6.237 -6.501 -1.775 1.00 0.00 C ATOM 261 C THR A 17 -5.177 -5.463 -2.299 1.00 0.00 C ATOM 262 O THR A 17 -4.020 -5.546 -1.861 1.00 0.00 O ATOM 263 CB THR A 17 -6.846 -5.959 -0.427 1.00 0.00 C ATOM 264 OG1 THR A 17 -6.998 -6.955 0.580 1.00 0.00 O ATOM 265 CG2 THR A 17 -8.190 -5.272 -0.616 1.00 0.00 C ATOM 0 H THR A 17 -5.483 -8.173 -0.709 1.00 0.00 H new ATOM 0 HA THR A 17 -7.071 -6.621 -2.467 1.00 0.00 H new ATOM 0 HB THR A 17 -6.105 -5.233 -0.092 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.378 -6.549 1.387 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.558 -4.921 0.348 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.073 -4.424 -1.291 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.903 -5.978 -1.041 1.00 0.00 H new ATOM 273 N PRO A 18 -5.498 -4.454 -3.161 1.00 0.00 N ATOM 274 CA PRO A 18 -4.572 -3.322 -3.473 1.00 0.00 C ATOM 275 C PRO A 18 -4.402 -2.416 -2.202 1.00 0.00 C ATOM 276 O PRO A 18 -4.055 -2.879 -1.113 1.00 0.00 O ATOM 277 CB PRO A 18 -5.307 -2.732 -4.714 1.00 0.00 C ATOM 278 CG PRO A 18 -6.779 -2.879 -4.326 1.00 0.00 C ATOM 279 CD PRO A 18 -6.809 -4.321 -3.841 1.00 0.00 C ATOM 0 HA PRO A 18 -3.529 -3.533 -3.708 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.035 -1.691 -4.890 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.070 -3.281 -5.625 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.072 -2.176 -3.547 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.447 -2.714 -5.172 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.640 -4.504 -3.160 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.912 -5.025 -4.666 1.00 0.00 H new ATOM 287 N CYS A 19 -4.634 -1.130 -2.400 1.00 0.00 N ATOM 288 CA CYS A 19 -4.871 -0.139 -1.330 1.00 0.00 C ATOM 289 C CYS A 19 -5.716 0.994 -1.960 1.00 0.00 C ATOM 290 O CYS A 19 -5.693 1.272 -3.166 1.00 0.00 O ATOM 291 CB CYS A 19 -3.630 0.414 -0.622 1.00 0.00 C ATOM 292 SG CYS A 19 -2.846 -0.841 0.398 1.00 0.00 S ATOM 0 H CYS A 19 -4.666 -0.720 -3.333 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.386 -0.652 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.919 0.780 -1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.911 1.266 -0.002 1.00 0.00 H new ATOM 297 N CYS A 20 -6.513 1.624 -1.094 1.00 0.00 N ATOM 298 CA CYS A 20 -7.580 2.562 -1.530 1.00 0.00 C ATOM 299 C CYS A 20 -7.091 4.041 -1.523 1.00 0.00 C ATOM 300 O CYS A 20 -7.118 4.706 -2.561 1.00 0.00 O ATOM 301 CB CYS A 20 -8.880 2.380 -0.711 1.00 0.00 C ATOM 302 SG CYS A 20 -10.257 2.119 -1.835 1.00 0.00 S ATOM 0 H CYS A 20 -6.449 1.509 -0.083 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.819 2.311 -2.563 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.782 1.531 -0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.061 3.260 -0.094 1.00 0.00 H new ATOM 307 N ARG A 21 -6.682 4.534 -0.331 1.00 0.00 N ATOM 308 CA ARG A 21 -6.388 5.965 -0.066 1.00 0.00 C ATOM 309 C ARG A 21 -4.910 6.067 0.415 1.00 0.00 C ATOM 310 O ARG A 21 -4.615 6.127 1.614 1.00 0.00 O ATOM 311 CB ARG A 21 -7.391 6.544 0.978 1.00 0.00 C ATOM 312 CG ARG A 21 -8.895 6.406 0.641 1.00 0.00 C ATOM 313 CD ARG A 21 -9.798 7.178 1.618 1.00 0.00 C ATOM 314 NE ARG A 21 -11.229 6.972 1.293 1.00 0.00 N ATOM 315 CZ ARG A 21 -12.255 7.516 1.977 1.00 0.00 C ATOM 316 NH1 ARG A 21 -12.105 8.312 3.035 1.00 0.00 N ATOM 317 NH2 ARG A 21 -13.483 7.245 1.575 1.00 0.00 N ATOM 0 H ARG A 21 -6.544 3.941 0.487 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.510 6.561 -0.971 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -7.209 6.053 1.934 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.168 7.602 1.115 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.070 6.768 -0.372 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.170 5.351 0.655 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.602 6.848 2.638 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.561 8.241 1.575 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.453 6.377 0.496 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.170 8.542 3.372 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.925 8.691 3.508 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -13.634 6.639 0.768 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.281 7.641 2.071 1.00 0.00 H new ATOM 330 N GLY A 22 -3.993 6.055 -0.564 1.00 0.00 N ATOM 331 CA GLY A 22 -2.535 5.971 -0.317 1.00 0.00 C ATOM 332 C GLY A 22 -2.026 4.599 -0.772 1.00 0.00 C ATOM 333 O GLY A 22 -2.215 3.617 -0.049 1.00 0.00 O ATOM 0 H GLY A 22 -4.236 6.103 -1.553 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.016 6.763 -0.858 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.324 6.118 0.742 1.00 0.00 H new ATOM 337 N ARG A 23 -1.426 4.542 -1.978 1.00 0.00 N ATOM 338 CA ARG A 23 -1.109 3.257 -2.659 1.00 0.00 C ATOM 339 C ARG A 23 0.239 3.253 -3.440 1.00 0.00 C ATOM 340 O ARG A 23 0.989 4.232 -3.519 1.00 0.00 O ATOM 341 CB ARG A 23 -2.356 2.767 -3.454 1.00 0.00 C ATOM 342 CG ARG A 23 -2.739 3.593 -4.708 1.00 0.00 C ATOM 343 CD ARG A 23 -4.080 3.214 -5.363 1.00 0.00 C ATOM 344 NE ARG A 23 -4.041 1.892 -6.037 1.00 0.00 N ATOM 345 CZ ARG A 23 -5.117 1.263 -6.548 1.00 0.00 C ATOM 346 NH1 ARG A 23 -6.358 1.742 -6.486 1.00 0.00 N ATOM 347 NH2 ARG A 23 -4.929 0.102 -7.148 1.00 0.00 N ATOM 0 H ARG A 23 -1.148 5.369 -2.506 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.905 2.505 -1.896 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.181 1.737 -3.763 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.211 2.756 -2.777 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.774 4.647 -4.432 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.948 3.484 -5.450 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.860 3.205 -4.602 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.352 3.979 -6.090 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.137 1.428 -6.119 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.537 2.637 -6.031 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.129 1.214 -6.894 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.991 -0.292 -7.214 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.722 -0.401 -7.546 1.00 0.00 H new ATOM 360 N GLY A 24 0.519 2.053 -3.966 1.00 0.00 N ATOM 361 CA GLY A 24 1.827 1.662 -4.531 1.00 0.00 C ATOM 362 C GLY A 24 2.616 0.986 -3.428 1.00 0.00 C ATOM 363 O GLY A 24 3.253 1.606 -2.572 1.00 0.00 O ATOM 0 H GLY A 24 -0.173 1.305 -4.014 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.693 0.986 -5.376 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.361 2.536 -4.903 1.00 0.00 H new ATOM 367 N CYS A 25 2.458 -0.321 -3.494 1.00 0.00 N ATOM 368 CA CYS A 25 2.903 -1.228 -2.422 1.00 0.00 C ATOM 369 C CYS A 25 4.384 -1.638 -2.610 1.00 0.00 C ATOM 370 O CYS A 25 4.750 -2.222 -3.636 1.00 0.00 O ATOM 371 CB CYS A 25 2.052 -2.496 -2.166 1.00 0.00 C ATOM 372 SG CYS A 25 2.533 -2.908 -0.508 1.00 0.00 S ATOM 0 H CYS A 25 2.021 -0.796 -4.284 1.00 0.00 H new ATOM 0 HA CYS A 25 2.766 -0.617 -1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.983 -2.297 -2.247 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.282 -3.295 -2.871 1.00 0.00 H new ATOM 377 N ILE A 26 5.209 -1.336 -1.592 1.00 0.00 N ATOM 378 CA ILE A 26 6.579 -1.897 -1.469 1.00 0.00 C ATOM 379 C ILE A 26 6.540 -2.826 -0.227 1.00 0.00 C ATOM 380 O ILE A 26 6.028 -2.481 0.847 1.00 0.00 O ATOM 381 CB ILE A 26 7.740 -0.874 -1.299 1.00 0.00 C ATOM 382 CG1 ILE A 26 7.780 0.295 -2.330 1.00 0.00 C ATOM 383 CG2 ILE A 26 9.101 -1.607 -1.140 1.00 0.00 C ATOM 384 CD1 ILE A 26 7.600 -0.034 -3.823 1.00 0.00 C ATOM 0 H ILE A 26 4.954 -0.703 -0.834 1.00 0.00 H new ATOM 0 HA ILE A 26 6.809 -2.394 -2.412 1.00 0.00 H new ATOM 0 HB ILE A 26 7.524 -0.347 -0.370 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.004 1.008 -2.052 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.737 0.804 -2.216 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.898 -0.873 -1.023 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.067 -2.250 -0.260 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.293 -2.213 -2.025 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.653 0.885 -4.407 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.390 -0.714 -4.144 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.630 -0.507 -3.977 1.00 0.00 H new ATOM 396 N CYS A 27 7.159 -3.993 -0.435 1.00 0.00 N ATOM 397 CA CYS A 27 7.236 -5.071 0.574 1.00 0.00 C ATOM 398 C CYS A 27 8.659 -5.269 1.180 1.00 0.00 C ATOM 399 O CYS A 27 9.562 -4.449 0.975 1.00 0.00 O ATOM 400 CB CYS A 27 6.594 -6.340 -0.014 1.00 0.00 C ATOM 401 SG CYS A 27 4.889 -6.027 -0.469 1.00 0.00 S ATOM 0 H CYS A 27 7.626 -4.224 -1.312 1.00 0.00 H new ATOM 0 HA CYS A 27 6.660 -4.782 1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.156 -6.667 -0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.639 -7.149 0.715 1.00 0.00 H new ATOM 406 N SER A 28 8.833 -6.343 1.977 1.00 0.00 N ATOM 407 CA SER A 28 10.104 -6.623 2.698 1.00 0.00 C ATOM 408 C SER A 28 10.730 -7.945 2.177 1.00 0.00 C ATOM 409 O SER A 28 10.963 -8.152 0.982 1.00 0.00 O ATOM 410 CB SER A 28 9.882 -6.485 4.240 1.00 0.00 C ATOM 411 OG SER A 28 11.097 -6.183 4.911 1.00 0.00 O ATOM 0 H SER A 28 8.106 -7.039 2.142 1.00 0.00 H new ATOM 0 HA SER A 28 10.871 -5.879 2.483 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.151 -5.700 4.436 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.467 -7.413 4.634 1.00 0.00 H new ATOM 0 HG SER A 28 10.928 -6.101 5.873 1.00 0.00 H new ATOM 417 N ILE A 29 10.990 -8.805 3.150 1.00 0.00 N ATOM 418 CA ILE A 29 11.812 -10.052 3.026 1.00 0.00 C ATOM 419 C ILE A 29 11.226 -11.277 2.238 1.00 0.00 C ATOM 420 O ILE A 29 11.909 -12.287 2.037 1.00 0.00 O ATOM 421 CB ILE A 29 12.275 -10.359 4.504 1.00 0.00 C ATOM 422 CG1 ILE A 29 13.076 -9.196 5.181 1.00 0.00 C ATOM 423 CG2 ILE A 29 13.003 -11.707 4.731 1.00 0.00 C ATOM 424 CD1 ILE A 29 14.542 -8.998 4.766 1.00 0.00 C ATOM 0 H ILE A 29 10.631 -8.670 4.095 1.00 0.00 H new ATOM 0 HA ILE A 29 12.641 -9.864 2.344 1.00 0.00 H new ATOM 0 HB ILE A 29 11.311 -10.452 5.004 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.544 -8.265 4.985 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.052 -9.356 6.259 1.00 0.00 H new ATOM 0 HG21 ILE A 29 13.271 -11.803 5.783 1.00 0.00 H new ATOM 0 HG22 ILE A 29 12.345 -12.528 4.448 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.907 -11.740 4.122 1.00 0.00 H new ATOM 0 HD11 ILE A 29 14.966 -8.158 5.317 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.109 -9.902 4.990 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.593 -8.793 3.697 1.00 0.00 H new ATOM 436 N MET A 30 9.988 -11.158 1.777 1.00 0.00 N ATOM 437 CA MET A 30 9.246 -12.224 1.039 1.00 0.00 C ATOM 438 C MET A 30 8.087 -11.750 0.107 1.00 0.00 C ATOM 439 O MET A 30 7.619 -12.581 -0.679 1.00 0.00 O ATOM 440 CB MET A 30 8.723 -13.343 1.995 1.00 0.00 C ATOM 441 CG MET A 30 7.732 -12.911 3.082 1.00 0.00 C ATOM 442 SD MET A 30 7.352 -14.288 4.190 1.00 0.00 S ATOM 443 CE MET A 30 8.739 -14.237 5.346 1.00 0.00 C ATOM 0 H MET A 30 9.441 -10.306 1.898 1.00 0.00 H new ATOM 0 HA MET A 30 10.010 -12.620 0.369 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.248 -14.114 1.389 1.00 0.00 H new ATOM 0 HB3 MET A 30 9.582 -13.804 2.482 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.151 -12.083 3.654 1.00 0.00 H new ATOM 0 HG3 MET A 30 6.815 -12.547 2.620 1.00 0.00 H new ATOM 0 HE1 MET A 30 8.889 -15.226 5.778 1.00 0.00 H new ATOM 0 HE2 MET A 30 9.642 -13.931 4.818 1.00 0.00 H new ATOM 0 HE3 MET A 30 8.524 -13.523 6.141 1.00 0.00 H new ATOM 453 N GLY A 31 7.603 -10.488 0.169 1.00 0.00 N ATOM 454 CA GLY A 31 6.318 -10.116 -0.479 1.00 0.00 C ATOM 455 C GLY A 31 5.121 -9.936 0.499 1.00 0.00 C ATOM 456 O GLY A 31 4.108 -9.368 0.083 1.00 0.00 O ATOM 0 H GLY A 31 8.071 -9.721 0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.461 -9.187 -1.030 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.060 -10.883 -1.209 1.00 0.00 H new ATOM 460 N THR A 32 5.210 -10.414 1.769 1.00 0.00 N ATOM 461 CA THR A 32 4.277 -10.071 2.855 1.00 0.00 C ATOM 462 C THR A 32 4.928 -8.791 3.481 1.00 0.00 C ATOM 463 O THR A 32 5.461 -7.929 2.774 1.00 0.00 O ATOM 464 CB THR A 32 4.059 -11.326 3.779 1.00 0.00 C ATOM 465 OG1 THR A 32 5.224 -11.607 4.547 1.00 0.00 O ATOM 466 CG2 THR A 32 3.659 -12.641 3.078 1.00 0.00 C ATOM 0 H THR A 32 5.946 -11.057 2.062 1.00 0.00 H new ATOM 0 HA THR A 32 3.251 -9.831 2.574 1.00 0.00 H new ATOM 0 HB THR A 32 3.210 -11.019 4.390 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.061 -12.390 5.113 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.539 -13.428 3.822 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.718 -12.498 2.546 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.437 -12.927 2.370 1.00 0.00 H new ATOM 474 N ASN A 33 4.786 -8.614 4.797 1.00 0.00 N ATOM 475 CA ASN A 33 5.479 -7.628 5.660 1.00 0.00 C ATOM 476 C ASN A 33 5.667 -6.173 5.118 1.00 0.00 C ATOM 477 O ASN A 33 6.657 -5.471 5.341 1.00 0.00 O ATOM 478 CB ASN A 33 6.807 -8.323 5.962 1.00 0.00 C ATOM 479 CG ASN A 33 6.913 -9.751 6.554 1.00 0.00 C ATOM 480 OD1 ASN A 33 6.041 -10.221 7.285 1.00 0.00 O ATOM 481 ND2 ASN A 33 7.995 -10.450 6.252 1.00 0.00 N ATOM 0 H ASN A 33 4.140 -9.192 5.335 1.00 0.00 H new ATOM 0 HA ASN A 33 4.860 -7.403 6.528 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.365 -8.337 5.026 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.347 -7.667 6.645 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.115 -11.391 6.626 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.709 -10.048 5.645 1.00 0.00 H new ATOM 488 N CYS A 34 4.614 -5.792 4.412 1.00 0.00 N ATOM 489 CA CYS A 34 4.637 -4.665 3.462 1.00 0.00 C ATOM 490 C CYS A 34 4.061 -3.343 4.018 1.00 0.00 C ATOM 491 O CYS A 34 3.772 -3.183 5.208 1.00 0.00 O ATOM 492 CB CYS A 34 3.850 -5.187 2.236 1.00 0.00 C ATOM 493 SG CYS A 34 4.284 -4.518 0.667 1.00 0.00 S ATOM 0 H CYS A 34 3.706 -6.253 4.475 1.00 0.00 H new ATOM 0 HA CYS A 34 5.662 -4.383 3.220 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.974 -6.269 2.189 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.791 -4.994 2.406 1.00 0.00 H new ATOM 498 N GLU A 35 3.933 -2.409 3.070 1.00 0.00 N ATOM 499 CA GLU A 35 3.263 -1.089 3.284 1.00 0.00 C ATOM 500 C GLU A 35 2.825 -0.466 1.915 1.00 0.00 C ATOM 501 O GLU A 35 3.499 -0.632 0.897 1.00 0.00 O ATOM 502 CB GLU A 35 4.175 -0.028 3.986 1.00 0.00 C ATOM 503 CG GLU A 35 4.552 -0.261 5.464 1.00 0.00 C ATOM 504 CD GLU A 35 5.298 0.912 6.115 1.00 0.00 C ATOM 505 OE1 GLU A 35 6.157 1.582 5.543 1.00 0.00 O ATOM 506 OE2 GLU A 35 4.904 1.114 7.414 1.00 0.00 O ATOM 0 H GLU A 35 4.288 -2.533 2.122 1.00 0.00 H new ATOM 0 HA GLU A 35 2.412 -1.308 3.929 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.100 0.049 3.414 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.676 0.939 3.917 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.643 -0.459 6.032 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.172 -1.155 5.533 1.00 0.00 H new ATOM 514 N CYS A 36 1.714 0.303 1.917 1.00 0.00 N ATOM 515 CA CYS A 36 1.141 0.959 0.713 1.00 0.00 C ATOM 516 C CYS A 36 1.525 2.442 0.818 1.00 0.00 C ATOM 517 O CYS A 36 0.792 3.220 1.437 1.00 0.00 O ATOM 518 CB CYS A 36 -0.386 0.793 0.704 1.00 0.00 C ATOM 519 SG CYS A 36 -0.897 -0.786 0.054 1.00 0.00 S ATOM 0 H CYS A 36 1.180 0.490 2.765 1.00 0.00 H new ATOM 0 HA CYS A 36 1.520 0.519 -0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.766 0.905 1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.831 1.589 0.107 1.00 0.00 H new ATOM 524 N LYS A 37 2.674 2.835 0.234 1.00 0.00 N ATOM 525 CA LYS A 37 3.273 4.181 0.461 1.00 0.00 C ATOM 526 C LYS A 37 2.267 5.367 0.258 1.00 0.00 C ATOM 527 O LYS A 37 1.418 5.265 -0.635 1.00 0.00 O ATOM 528 CB LYS A 37 4.564 4.357 -0.379 1.00 0.00 C ATOM 529 CG LYS A 37 5.788 3.613 0.202 1.00 0.00 C ATOM 530 CD LYS A 37 7.081 3.854 -0.599 1.00 0.00 C ATOM 531 CE LYS A 37 8.305 3.179 0.048 1.00 0.00 C ATOM 532 NZ LYS A 37 9.528 3.413 -0.739 1.00 0.00 N ATOM 0 H LYS A 37 3.212 2.245 -0.400 1.00 0.00 H new ATOM 0 HA LYS A 37 3.543 4.224 1.516 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.380 4.000 -1.392 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.797 5.419 -0.453 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.942 3.931 1.233 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.577 2.544 0.226 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.954 3.475 -1.613 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.261 4.926 -0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.442 3.563 1.059 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.127 2.107 0.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.333 2.945 -0.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.405 3.024 -1.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.710 4.435 -0.802 1.00 0.00 H new ATOM 545 N PRO A 38 2.290 6.456 1.080 1.00 0.00 N ATOM 546 CA PRO A 38 1.187 7.445 1.148 1.00 0.00 C ATOM 547 C PRO A 38 0.803 8.173 -0.180 1.00 0.00 C ATOM 548 O PRO A 38 1.551 8.133 -1.162 1.00 0.00 O ATOM 549 CB PRO A 38 1.688 8.429 2.232 1.00 0.00 C ATOM 550 CG PRO A 38 3.198 8.240 2.312 1.00 0.00 C ATOM 551 CD PRO A 38 3.380 6.754 2.024 1.00 0.00 C ATOM 0 HA PRO A 38 0.244 6.946 1.372 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.438 9.457 1.970 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.218 8.221 3.193 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.720 8.858 1.582 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.586 8.510 3.294 1.00 0.00 H new ATOM 0 HD2 PRO A 38 4.357 6.545 1.589 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.301 6.156 2.932 1.00 0.00 H new ATOM 559 N ARG A 39 -0.356 8.863 -0.193 1.00 0.00 N ATOM 560 CA ARG A 39 -0.797 9.669 -1.370 1.00 0.00 C ATOM 561 C ARG A 39 0.079 10.943 -1.598 1.00 0.00 C ATOM 562 O ARG A 39 0.818 11.379 -0.713 1.00 0.00 O ATOM 563 CB ARG A 39 -2.334 9.932 -1.336 1.00 0.00 C ATOM 564 CG ARG A 39 -2.989 10.697 -0.160 1.00 0.00 C ATOM 565 CD ARG A 39 -2.569 12.175 0.002 1.00 0.00 C ATOM 566 NE ARG A 39 -3.513 13.003 0.795 1.00 0.00 N ATOM 567 CZ ARG A 39 -3.671 12.953 2.133 1.00 0.00 C ATOM 568 NH1 ARG A 39 -3.018 12.112 2.930 1.00 0.00 N ATOM 569 NH2 ARG A 39 -4.534 13.785 2.685 1.00 0.00 N ATOM 0 H ARG A 39 -1.008 8.884 0.591 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.623 9.071 -2.264 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.585 10.474 -2.248 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.825 8.961 -1.397 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.071 10.659 -0.285 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.756 10.170 0.765 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.588 12.210 0.477 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.460 12.619 -0.988 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.093 13.668 0.283 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.349 11.451 2.535 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.186 12.128 3.936 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.057 14.439 2.102 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.678 13.774 3.695 1.00 0.00 H new ATOM 582 N LEU A 40 0.009 11.514 -2.812 1.00 0.00 N ATOM 583 CA LEU A 40 0.938 12.600 -3.271 1.00 0.00 C ATOM 584 C LEU A 40 0.997 13.997 -2.580 1.00 0.00 C ATOM 585 O LEU A 40 1.947 14.765 -2.758 1.00 0.00 O ATOM 586 CB LEU A 40 0.929 12.606 -4.809 1.00 0.00 C ATOM 587 CG LEU A 40 -0.253 13.395 -5.413 1.00 0.00 C ATOM 588 CD1 LEU A 40 0.224 14.814 -5.742 1.00 0.00 C ATOM 589 CD2 LEU A 40 -0.817 12.682 -6.648 1.00 0.00 C ATOM 0 H LEU A 40 -0.684 11.248 -3.512 1.00 0.00 H new ATOM 0 HA LEU A 40 1.904 12.310 -2.858 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.864 13.035 -5.169 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.891 11.578 -5.169 1.00 0.00 H new ATOM 0 HG LEU A 40 -1.067 13.453 -4.691 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.600 15.385 -6.170 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.569 15.302 -4.831 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.043 14.765 -6.460 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.648 13.259 -7.053 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.036 12.590 -7.403 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.168 11.689 -6.366 1.00 0.00 H new ATOM 601 N ILE A 41 -0.060 14.277 -1.836 1.00 0.00 N ATOM 602 CA ILE A 41 -0.136 15.421 -0.864 1.00 0.00 C ATOM 603 C ILE A 41 0.124 14.883 0.600 1.00 0.00 C ATOM 604 O ILE A 41 -0.581 15.199 1.562 1.00 0.00 O ATOM 605 CB ILE A 41 -1.456 16.260 -1.070 1.00 0.00 C ATOM 606 CG1 ILE A 41 -1.781 16.664 -2.546 1.00 0.00 C ATOM 607 CG2 ILE A 41 -1.517 17.541 -0.192 1.00 0.00 C ATOM 608 CD1 ILE A 41 -0.758 17.563 -3.268 1.00 0.00 C ATOM 0 H ILE A 41 -0.916 13.724 -1.870 1.00 0.00 H new ATOM 0 HA ILE A 41 0.656 16.146 -1.053 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.218 15.549 -0.750 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.900 15.751 -3.129 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.744 17.174 -2.553 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.451 18.070 -0.384 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.467 17.263 0.861 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.676 18.190 -0.436 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.104 17.767 -4.281 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.652 18.502 -2.725 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.206 17.056 -3.309 1.00 0.00 H new ATOM 620 N MET A 42 1.200 14.089 0.736 1.00 0.00 N ATOM 621 CA MET A 42 1.676 13.441 1.997 1.00 0.00 C ATOM 622 C MET A 42 3.099 12.802 1.839 1.00 0.00 C ATOM 623 O MET A 42 3.855 12.738 2.812 1.00 0.00 O ATOM 624 CB MET A 42 0.644 12.414 2.554 1.00 0.00 C ATOM 625 CG MET A 42 0.937 11.824 3.943 1.00 0.00 C ATOM 626 SD MET A 42 -0.388 10.683 4.388 1.00 0.00 S ATOM 627 CE MET A 42 0.308 9.917 5.863 1.00 0.00 C ATOM 0 H MET A 42 1.797 13.863 -0.059 1.00 0.00 H new ATOM 0 HA MET A 42 1.767 14.238 2.735 1.00 0.00 H new ATOM 0 HB2 MET A 42 -0.332 12.898 2.589 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.567 11.591 1.844 1.00 0.00 H new ATOM 0 HG2 MET A 42 1.895 11.304 3.937 1.00 0.00 H new ATOM 0 HG3 MET A 42 1.012 12.621 4.683 1.00 0.00 H new ATOM 0 HE1 MET A 42 -0.395 9.184 6.259 1.00 0.00 H new ATOM 0 HE2 MET A 42 1.244 9.421 5.608 1.00 0.00 H new ATOM 0 HE3 MET A 42 0.496 10.682 6.616 1.00 0.00 H new ATOM 637 N GLU A 43 3.456 12.322 0.634 1.00 0.00 N ATOM 638 CA GLU A 43 4.688 11.641 0.268 1.00 0.00 C ATOM 639 C GLU A 43 5.780 12.729 0.052 1.00 0.00 C ATOM 640 O GLU A 43 6.133 13.480 0.968 1.00 0.00 O ATOM 641 CB GLU A 43 4.021 10.753 -0.843 1.00 0.00 C ATOM 642 CG GLU A 43 4.990 9.897 -1.614 1.00 0.00 C ATOM 643 CD GLU A 43 4.355 8.864 -2.548 1.00 0.00 C ATOM 644 OE1 GLU A 43 4.329 7.658 -2.301 1.00 0.00 O ATOM 645 OE2 GLU A 43 3.819 9.436 -3.675 1.00 0.00 O ATOM 0 H GLU A 43 2.831 12.414 -0.167 1.00 0.00 H new ATOM 0 HA GLU A 43 5.297 10.998 0.903 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.275 10.109 -0.378 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.491 11.401 -1.541 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.634 10.549 -2.205 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.631 9.374 -0.904 1.00 0.00 H new ATOM 653 N GLY A 44 6.282 12.793 -1.166 1.00 0.00 N ATOM 654 CA GLY A 44 7.153 13.886 -1.653 1.00 0.00 C ATOM 655 C GLY A 44 6.362 15.055 -2.278 1.00 0.00 C ATOM 656 O GLY A 44 6.488 15.325 -3.476 1.00 0.00 O ATOM 0 H GLY A 44 6.102 12.079 -1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.752 14.262 -0.824 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.847 13.488 -2.393 1.00 0.00 H new ATOM 660 N LEU A 45 5.568 15.745 -1.440 1.00 0.00 N ATOM 661 CA LEU A 45 4.701 16.880 -1.862 1.00 0.00 C ATOM 662 C LEU A 45 5.437 18.206 -2.235 1.00 0.00 C ATOM 663 O LEU A 45 5.063 18.830 -3.233 1.00 0.00 O ATOM 664 CB LEU A 45 3.526 17.079 -0.857 1.00 0.00 C ATOM 665 CG LEU A 45 3.774 17.692 0.556 1.00 0.00 C ATOM 666 CD1 LEU A 45 2.434 18.069 1.221 1.00 0.00 C ATOM 667 CD2 LEU A 45 4.573 16.775 1.506 1.00 0.00 C ATOM 0 H LEU A 45 5.503 15.536 -0.444 1.00 0.00 H new ATOM 0 HA LEU A 45 4.283 16.581 -2.823 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.785 17.707 -1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.066 16.102 -0.705 1.00 0.00 H new ATOM 0 HG LEU A 45 4.383 18.580 0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.624 18.495 2.206 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.914 18.801 0.603 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.816 17.177 1.325 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.704 17.272 2.467 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.031 15.841 1.651 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.550 16.563 1.071 1.00 0.00 H new ATOM 679 N GLY A 46 6.459 18.624 -1.462 1.00 0.00 N ATOM 680 CA GLY A 46 7.280 19.809 -1.787 1.00 0.00 C ATOM 681 C GLY A 46 8.716 19.604 -1.281 1.00 0.00 C ATOM 682 O GLY A 46 9.032 19.985 -0.151 1.00 0.00 O ATOM 0 H GLY A 46 6.738 18.154 -0.601 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.285 19.975 -2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.847 20.699 -1.330 1.00 0.00 H new ATOM 686 N LEU A 47 9.564 18.994 -2.129 1.00 0.00 N ATOM 687 CA LEU A 47 10.969 18.651 -1.780 1.00 0.00 C ATOM 688 C LEU A 47 11.963 19.683 -2.388 1.00 0.00 C ATOM 689 O LEU A 47 12.673 20.345 -1.626 1.00 0.00 O ATOM 690 CB LEU A 47 11.310 17.181 -2.175 1.00 0.00 C ATOM 691 CG LEU A 47 10.485 16.038 -1.513 1.00 0.00 C ATOM 692 CD1 LEU A 47 10.861 14.677 -2.132 1.00 0.00 C ATOM 693 CD2 LEU A 47 10.639 15.976 0.021 1.00 0.00 C ATOM 0 H LEU A 47 9.302 18.722 -3.077 1.00 0.00 H new ATOM 0 HA LEU A 47 11.076 18.711 -0.697 1.00 0.00 H new ATOM 0 HB2 LEU A 47 11.199 17.091 -3.256 1.00 0.00 H new ATOM 0 HB3 LEU A 47 12.362 17.009 -1.947 1.00 0.00 H new ATOM 0 HG LEU A 47 9.438 16.265 -1.714 1.00 0.00 H new ATOM 0 HD11 LEU A 47 10.276 13.888 -1.659 1.00 0.00 H new ATOM 0 HD12 LEU A 47 10.651 14.693 -3.201 1.00 0.00 H new ATOM 0 HD13 LEU A 47 11.922 14.486 -1.974 1.00 0.00 H new ATOM 0 HD21 LEU A 47 10.037 15.157 0.414 1.00 0.00 H new ATOM 0 HD22 LEU A 47 11.686 15.811 0.275 1.00 0.00 H new ATOM 0 HD23 LEU A 47 10.303 16.916 0.459 1.00 0.00 H new ATOM 705 N ALA A 48 12.020 19.811 -3.737 1.00 0.00 N ATOM 706 CA ALA A 48 12.918 20.748 -4.467 1.00 0.00 C ATOM 707 C ALA A 48 14.414 20.385 -4.315 1.00 0.00 C ATOM 708 O ALA A 48 15.118 20.754 -3.374 1.00 0.00 O ATOM 709 CB ALA A 48 12.625 22.237 -4.178 1.00 0.00 C ATOM 710 OXT ALA A 48 14.863 19.596 -5.344 1.00 0.00 O ATOM 0 H ALA A 48 11.434 19.257 -4.361 1.00 0.00 H new ATOM 0 HA ALA A 48 12.681 20.612 -5.522 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.317 22.861 -4.744 1.00 0.00 H new ATOM 0 HB2 ALA A 48 11.602 22.471 -4.473 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.748 22.432 -3.113 1.00 0.00 H new TER 717 ALA A 48