USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 399 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 42 SER OG : rot -119:sc= 1.21 USER MOD Set 1.2: A 44 ASN : amide:sc= 1.12 K(o=2.3,f=-5) USER MOD Single : A 1 VAL N :NH3+ -165:sc= -0.0311 (180deg=-0.333) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 158:sc= 1.15 (180deg=0.711) USER MOD Single : A 6 SER OG : rot 180:sc= 0.688 USER MOD Single : A 7 HIS : no HE2:sc= -0.423 X(o=-0.42,f=-0.56) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.104 X(o=-0.1,f=-0.014) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.954 K(o=0.95,f=-1.3) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 120:sc= 0.419 USER MOD Single : A 27 GLN : amide:sc= -0.962 K(o=-0.96,f=-4.3!) USER MOD Single : A 32 SER OG : rot 51:sc= 0.209 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 137:sc= 0.887 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 159:sc= 0.713 (180deg=0.461) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -3.233 8.281 -17.434 1.00 5.67 N ATOM 2 CA VAL A 1 -4.693 8.281 -17.692 1.00 4.59 C ATOM 3 C VAL A 1 -5.387 7.093 -17.026 1.00 4.03 C ATOM 4 O VAL A 1 -6.328 7.295 -16.263 1.00 4.18 O ATOM 5 CB VAL A 1 -5.038 8.346 -19.196 1.00 5.22 C ATOM 6 CG1 VAL A 1 -6.543 8.540 -19.403 1.00 5.64 C ATOM 7 CG2 VAL A 1 -4.330 9.510 -19.901 1.00 6.39 C ATOM 0 H1 VAL A 1 -2.838 9.212 -17.675 1.00 5.67 H new ATOM 0 H2 VAL A 1 -3.058 8.080 -16.429 1.00 5.67 H new ATOM 0 H3 VAL A 1 -2.777 7.551 -18.017 1.00 5.67 H new ATOM 0 HA VAL A 1 -5.075 9.196 -17.239 1.00 4.59 H new ATOM 0 HB VAL A 1 -4.704 7.400 -19.621 1.00 5.22 H new ATOM 0 HG11 VAL A 1 -6.761 8.583 -20.470 1.00 5.64 H new ATOM 0 HG12 VAL A 1 -7.082 7.705 -18.956 1.00 5.64 H new ATOM 0 HG13 VAL A 1 -6.858 9.470 -18.931 1.00 5.64 H new ATOM 0 HG21 VAL A 1 -4.602 9.516 -20.956 1.00 6.39 H new ATOM 0 HG22 VAL A 1 -4.633 10.451 -19.443 1.00 6.39 H new ATOM 0 HG23 VAL A 1 -3.251 9.391 -19.806 1.00 6.39 H new ATOM 19 N THR A 2 -4.975 5.858 -17.325 1.00 3.80 N ATOM 20 CA THR A 2 -5.667 4.617 -16.911 1.00 3.53 C ATOM 21 C THR A 2 -5.611 4.366 -15.390 1.00 2.99 C ATOM 22 O THR A 2 -4.701 4.839 -14.698 1.00 3.09 O ATOM 23 CB THR A 2 -5.092 3.433 -17.709 1.00 4.05 C ATOM 24 OG1 THR A 2 -5.114 3.762 -19.084 1.00 4.71 O ATOM 25 CG2 THR A 2 -5.870 2.125 -17.571 1.00 4.56 C ATOM 0 H THR A 2 -4.133 5.681 -17.873 1.00 3.80 H new ATOM 0 HA THR A 2 -6.727 4.730 -17.138 1.00 3.53 H new ATOM 0 HB THR A 2 -4.093 3.271 -17.304 1.00 4.05 H new ATOM 0 HG1 THR A 2 -4.748 3.017 -19.605 1.00 4.71 H new ATOM 0 HG21 THR A 2 -5.389 1.351 -18.169 1.00 4.56 H new ATOM 0 HG22 THR A 2 -5.885 1.819 -16.525 1.00 4.56 H new ATOM 0 HG23 THR A 2 -6.892 2.271 -17.921 1.00 4.56 H new ATOM 33 N LYS A 3 -6.591 3.626 -14.851 1.00 2.71 N ATOM 34 CA LYS A 3 -6.694 3.269 -13.422 1.00 2.29 C ATOM 35 C LYS A 3 -5.655 2.214 -13.005 1.00 1.90 C ATOM 36 O LYS A 3 -5.327 1.326 -13.796 1.00 1.98 O ATOM 37 CB LYS A 3 -8.133 2.808 -13.134 1.00 2.46 C ATOM 38 CG LYS A 3 -8.482 2.791 -11.638 1.00 2.50 C ATOM 39 CD LYS A 3 -9.929 2.324 -11.441 1.00 3.03 C ATOM 40 CE LYS A 3 -10.319 2.408 -9.963 1.00 3.29 C ATOM 41 NZ LYS A 3 -11.643 1.796 -9.719 1.00 3.97 N ATOM 0 H LYS A 3 -7.356 3.247 -15.409 1.00 2.71 H new ATOM 0 HA LYS A 3 -6.469 4.149 -12.819 1.00 2.29 H new ATOM 0 HB2 LYS A 3 -8.828 3.467 -13.654 1.00 2.46 H new ATOM 0 HB3 LYS A 3 -8.275 1.808 -13.544 1.00 2.46 H new ATOM 0 HG2 LYS A 3 -7.801 2.127 -11.105 1.00 2.50 H new ATOM 0 HG3 LYS A 3 -8.352 3.787 -11.215 1.00 2.50 H new ATOM 0 HD2 LYS A 3 -10.602 2.941 -12.037 1.00 3.03 H new ATOM 0 HD3 LYS A 3 -10.039 1.299 -11.795 1.00 3.03 H new ATOM 0 HE2 LYS A 3 -9.566 1.904 -9.357 1.00 3.29 H new ATOM 0 HE3 LYS A 3 -10.335 3.451 -9.648 1.00 3.29 H new ATOM 0 HZ1 LYS A 3 -11.878 1.869 -8.709 1.00 3.97 H new ATOM 0 HZ2 LYS A 3 -12.364 2.294 -10.279 1.00 3.97 H new ATOM 0 HZ3 LYS A 3 -11.619 0.794 -9.997 1.00 3.97 H new ATOM 55 N LYS A 4 -5.153 2.306 -11.768 1.00 1.63 N ATOM 56 CA LYS A 4 -4.124 1.418 -11.184 1.00 1.35 C ATOM 57 C LYS A 4 -4.613 -0.010 -10.967 1.00 1.15 C ATOM 58 O LYS A 4 -5.789 -0.340 -11.123 1.00 1.23 O ATOM 59 CB LYS A 4 -3.595 2.000 -9.853 1.00 1.32 C ATOM 60 CG LYS A 4 -2.759 3.250 -10.093 1.00 1.63 C ATOM 61 CD LYS A 4 -1.299 3.044 -10.511 1.00 1.95 C ATOM 62 CE LYS A 4 -0.717 4.449 -10.700 1.00 3.00 C ATOM 63 NZ LYS A 4 0.646 4.456 -11.277 1.00 3.52 N ATOM 0 H LYS A 4 -5.460 3.027 -11.116 1.00 1.63 H new ATOM 0 HA LYS A 4 -3.316 1.370 -11.914 1.00 1.35 H new ATOM 0 HB2 LYS A 4 -4.433 2.240 -9.199 1.00 1.32 H new ATOM 0 HB3 LYS A 4 -2.994 1.250 -9.339 1.00 1.32 H new ATOM 0 HG2 LYS A 4 -3.251 3.843 -10.864 1.00 1.63 H new ATOM 0 HG3 LYS A 4 -2.769 3.844 -9.179 1.00 1.63 H new ATOM 0 HD2 LYS A 4 -0.748 2.492 -9.749 1.00 1.95 H new ATOM 0 HD3 LYS A 4 -1.234 2.466 -11.433 1.00 1.95 H new ATOM 0 HE2 LYS A 4 -1.379 5.023 -11.348 1.00 3.00 H new ATOM 0 HE3 LYS A 4 -0.696 4.957 -9.736 1.00 3.00 H new ATOM 0 HZ1 LYS A 4 0.832 5.380 -11.717 1.00 3.52 H new ATOM 0 HZ2 LYS A 4 1.343 4.285 -10.524 1.00 3.52 H new ATOM 0 HZ3 LYS A 4 0.722 3.708 -11.996 1.00 3.52 H new ATOM 77 N ALA A 5 -3.668 -0.831 -10.534 1.00 1.03 N ATOM 78 CA ALA A 5 -3.927 -2.166 -9.978 1.00 0.88 C ATOM 79 C ALA A 5 -4.866 -2.090 -8.761 1.00 0.69 C ATOM 80 O ALA A 5 -4.686 -1.220 -7.907 1.00 0.68 O ATOM 81 CB ALA A 5 -2.602 -2.811 -9.557 1.00 0.99 C ATOM 0 H ALA A 5 -2.677 -0.590 -10.556 1.00 1.03 H new ATOM 0 HA ALA A 5 -4.410 -2.768 -10.748 1.00 0.88 H new ATOM 0 HB1 ALA A 5 -2.794 -3.801 -9.144 1.00 0.99 H new ATOM 0 HB2 ALA A 5 -1.949 -2.900 -10.425 1.00 0.99 H new ATOM 0 HB3 ALA A 5 -2.119 -2.191 -8.802 1.00 0.99 H new ATOM 87 N SER A 6 -5.838 -2.998 -8.637 1.00 0.66 N ATOM 88 CA SER A 6 -6.689 -3.069 -7.443 1.00 0.65 C ATOM 89 C SER A 6 -5.878 -3.406 -6.184 1.00 0.51 C ATOM 90 O SER A 6 -4.788 -3.983 -6.258 1.00 0.45 O ATOM 91 CB SER A 6 -7.850 -4.046 -7.657 1.00 0.82 C ATOM 92 OG SER A 6 -7.403 -5.383 -7.603 1.00 0.81 O ATOM 0 H SER A 6 -6.056 -3.695 -9.349 1.00 0.66 H new ATOM 0 HA SER A 6 -7.118 -2.080 -7.281 1.00 0.65 H new ATOM 0 HB2 SER A 6 -8.612 -3.883 -6.895 1.00 0.82 H new ATOM 0 HB3 SER A 6 -8.318 -3.854 -8.623 1.00 0.82 H new ATOM 0 HG SER A 6 -8.162 -5.987 -7.741 1.00 0.81 H new ATOM 98 N HIS A 7 -6.414 -3.073 -5.004 1.00 0.71 N ATOM 99 CA HIS A 7 -5.774 -3.396 -3.715 1.00 0.67 C ATOM 100 C HIS A 7 -5.495 -4.915 -3.607 1.00 0.53 C ATOM 101 O HIS A 7 -4.472 -5.363 -3.089 1.00 0.55 O ATOM 102 CB HIS A 7 -6.638 -2.907 -2.528 1.00 1.05 C ATOM 103 CG HIS A 7 -7.493 -1.659 -2.659 1.00 1.09 C ATOM 104 ND1 HIS A 7 -8.719 -1.491 -2.002 1.00 2.03 N ATOM 105 CD2 HIS A 7 -7.246 -0.529 -3.392 1.00 1.35 C ATOM 106 CE1 HIS A 7 -9.177 -0.279 -2.355 1.00 2.62 C ATOM 107 NE2 HIS A 7 -8.320 0.313 -3.198 1.00 2.19 N ATOM 0 H HIS A 7 -7.299 -2.574 -4.911 1.00 0.71 H new ATOM 0 HA HIS A 7 -4.819 -2.872 -3.671 1.00 0.67 H new ATOM 0 HB2 HIS A 7 -7.304 -3.726 -2.256 1.00 1.05 H new ATOM 0 HB3 HIS A 7 -5.966 -2.749 -1.685 1.00 1.05 H new ATOM 0 HD1 HIS A 7 -9.174 -2.158 -1.378 1.00 2.03 H new ATOM 0 HD2 HIS A 7 -6.377 -0.335 -4.004 1.00 1.35 H new ATOM 0 HE1 HIS A 7 -10.103 0.156 -2.009 1.00 2.62 H new ATOM 115 N LYS A 8 -6.406 -5.696 -4.185 1.00 0.72 N ATOM 116 CA LYS A 8 -6.412 -7.156 -4.350 1.00 0.88 C ATOM 117 C LYS A 8 -5.350 -7.670 -5.325 1.00 0.83 C ATOM 118 O LYS A 8 -4.561 -8.527 -4.938 1.00 0.93 O ATOM 119 CB LYS A 8 -7.819 -7.566 -4.792 1.00 1.11 C ATOM 120 CG LYS A 8 -8.009 -9.077 -4.912 1.00 2.22 C ATOM 121 CD LYS A 8 -7.982 -9.784 -3.553 1.00 2.69 C ATOM 122 CE LYS A 8 -8.411 -11.245 -3.716 1.00 3.76 C ATOM 123 NZ LYS A 8 -8.637 -11.894 -2.407 1.00 4.18 N ATOM 0 H LYS A 8 -7.245 -5.284 -4.592 1.00 0.72 H new ATOM 0 HA LYS A 8 -6.152 -7.614 -3.395 1.00 0.88 H new ATOM 0 HB2 LYS A 8 -8.543 -7.173 -4.078 1.00 1.11 H new ATOM 0 HB3 LYS A 8 -8.037 -7.104 -5.755 1.00 1.11 H new ATOM 0 HG2 LYS A 8 -8.959 -9.282 -5.405 1.00 2.22 H new ATOM 0 HG3 LYS A 8 -7.225 -9.489 -5.547 1.00 2.22 H new ATOM 0 HD2 LYS A 8 -6.979 -9.736 -3.128 1.00 2.69 H new ATOM 0 HD3 LYS A 8 -8.648 -9.276 -2.856 1.00 2.69 H new ATOM 0 HE2 LYS A 8 -9.324 -11.293 -4.309 1.00 3.76 H new ATOM 0 HE3 LYS A 8 -7.645 -11.791 -4.266 1.00 3.76 H new ATOM 0 HZ1 LYS A 8 -8.926 -12.882 -2.555 1.00 4.18 H new ATOM 0 HZ2 LYS A 8 -7.758 -11.870 -1.851 1.00 4.18 H new ATOM 0 HZ3 LYS A 8 -9.386 -11.387 -1.893 1.00 4.18 H new ATOM 137 N ASP A 9 -5.313 -7.148 -6.549 1.00 0.78 N ATOM 138 CA ASP A 9 -4.288 -7.430 -7.579 1.00 0.93 C ATOM 139 C ASP A 9 -2.867 -7.260 -7.009 1.00 0.82 C ATOM 140 O ASP A 9 -2.001 -8.124 -7.184 1.00 0.95 O ATOM 141 CB ASP A 9 -4.521 -6.475 -8.763 1.00 1.04 C ATOM 142 CG ASP A 9 -3.703 -6.765 -10.028 1.00 2.06 C ATOM 143 OD1 ASP A 9 -4.300 -7.180 -11.053 1.00 2.26 O ATOM 144 OD2 ASP A 9 -2.474 -6.530 -10.039 1.00 3.68 O ATOM 0 H ASP A 9 -6.020 -6.489 -6.874 1.00 0.78 H new ATOM 0 HA ASP A 9 -4.376 -8.464 -7.912 1.00 0.93 H new ATOM 0 HB2 ASP A 9 -5.579 -6.502 -9.024 1.00 1.04 H new ATOM 0 HB3 ASP A 9 -4.299 -5.460 -8.435 1.00 1.04 H new ATOM 149 N ALA A 10 -2.679 -6.178 -6.248 1.00 0.63 N ATOM 150 CA ALA A 10 -1.447 -5.851 -5.531 1.00 0.62 C ATOM 151 C ALA A 10 -1.147 -6.750 -4.311 1.00 0.59 C ATOM 152 O ALA A 10 0.022 -6.957 -3.971 1.00 0.72 O ATOM 153 CB ALA A 10 -1.531 -4.371 -5.146 1.00 0.55 C ATOM 0 H ALA A 10 -3.410 -5.480 -6.110 1.00 0.63 H new ATOM 0 HA ALA A 10 -0.603 -6.044 -6.193 1.00 0.62 H new ATOM 0 HB1 ALA A 10 -0.628 -4.084 -4.607 1.00 0.55 H new ATOM 0 HB2 ALA A 10 -1.624 -3.765 -6.047 1.00 0.55 H new ATOM 0 HB3 ALA A 10 -2.401 -4.209 -4.509 1.00 0.55 H new ATOM 159 N GLY A 11 -2.170 -7.319 -3.667 1.00 0.64 N ATOM 160 CA GLY A 11 -2.039 -8.210 -2.505 1.00 0.72 C ATOM 161 C GLY A 11 -2.016 -7.497 -1.148 1.00 0.62 C ATOM 162 O GLY A 11 -1.280 -7.912 -0.252 1.00 0.71 O ATOM 0 H GLY A 11 -3.140 -7.170 -3.945 1.00 0.64 H new ATOM 0 HA2 GLY A 11 -2.867 -8.919 -2.513 1.00 0.72 H new ATOM 0 HA3 GLY A 11 -1.122 -8.790 -2.611 1.00 0.72 H new ATOM 166 N TYR A 12 -2.770 -6.401 -1.010 1.00 0.54 N ATOM 167 CA TYR A 12 -2.820 -5.573 0.207 1.00 0.57 C ATOM 168 C TYR A 12 -3.418 -6.255 1.458 1.00 0.63 C ATOM 169 O TYR A 12 -4.186 -7.222 1.362 1.00 0.76 O ATOM 170 CB TYR A 12 -3.497 -4.217 -0.069 1.00 0.63 C ATOM 171 CG TYR A 12 -4.951 -4.126 0.366 1.00 1.12 C ATOM 172 CD1 TYR A 12 -5.895 -5.058 -0.110 1.00 1.96 C ATOM 173 CD2 TYR A 12 -5.346 -3.134 1.286 1.00 2.57 C ATOM 174 CE1 TYR A 12 -7.228 -5.004 0.334 1.00 2.31 C ATOM 175 CE2 TYR A 12 -6.680 -3.091 1.749 1.00 3.15 C ATOM 176 CZ TYR A 12 -7.624 -4.031 1.273 1.00 2.47 C ATOM 177 OH TYR A 12 -8.912 -4.035 1.706 1.00 3.19 O ATOM 0 H TYR A 12 -3.376 -6.055 -1.754 1.00 0.54 H new ATOM 0 HA TYR A 12 -1.774 -5.410 0.466 1.00 0.57 H new ATOM 0 HB2 TYR A 12 -2.932 -3.435 0.439 1.00 0.63 H new ATOM 0 HB3 TYR A 12 -3.439 -4.010 -1.138 1.00 0.63 H new ATOM 0 HD1 TYR A 12 -5.594 -5.816 -0.818 1.00 1.96 H new ATOM 0 HD2 TYR A 12 -4.629 -2.407 1.637 1.00 2.57 H new ATOM 0 HE1 TYR A 12 -7.951 -5.711 -0.046 1.00 2.31 H new ATOM 0 HE2 TYR A 12 -6.979 -2.341 2.466 1.00 3.15 H new ATOM 0 HH TYR A 12 -9.042 -3.310 2.352 1.00 3.19 H new ATOM 187 N GLN A 13 -3.089 -5.699 2.626 1.00 0.67 N ATOM 188 CA GLN A 13 -3.621 -6.040 3.952 1.00 0.73 C ATOM 189 C GLN A 13 -3.927 -4.778 4.788 1.00 0.74 C ATOM 190 O GLN A 13 -3.590 -3.652 4.418 1.00 0.82 O ATOM 191 CB GLN A 13 -2.660 -7.004 4.687 1.00 0.73 C ATOM 192 CG GLN A 13 -1.165 -6.711 4.491 1.00 0.69 C ATOM 193 CD GLN A 13 -0.264 -7.578 5.339 1.00 0.74 C ATOM 194 OE1 GLN A 13 -0.449 -8.777 5.530 1.00 0.85 O ATOM 195 NE2 GLN A 13 0.767 -6.987 5.882 1.00 0.75 N ATOM 0 H GLN A 13 -2.399 -4.949 2.677 1.00 0.67 H new ATOM 0 HA GLN A 13 -4.571 -6.556 3.814 1.00 0.73 H new ATOM 0 HB2 GLN A 13 -2.884 -6.972 5.753 1.00 0.73 H new ATOM 0 HB3 GLN A 13 -2.862 -8.021 4.350 1.00 0.73 H new ATOM 0 HG2 GLN A 13 -0.910 -6.854 3.441 1.00 0.69 H new ATOM 0 HG3 GLN A 13 -0.974 -5.664 4.726 1.00 0.69 H new ATOM 0 HE21 GLN A 13 0.925 -5.991 5.726 1.00 0.75 H new ATOM 0 HE22 GLN A 13 1.414 -7.521 6.462 1.00 0.75 H new ATOM 204 N GLU A 14 -4.572 -4.954 5.943 1.00 0.74 N ATOM 205 CA GLU A 14 -4.930 -3.875 6.883 1.00 0.78 C ATOM 206 C GLU A 14 -3.747 -3.296 7.685 1.00 0.74 C ATOM 207 O GLU A 14 -3.918 -2.335 8.444 1.00 0.80 O ATOM 208 CB GLU A 14 -6.048 -4.370 7.818 1.00 0.92 C ATOM 209 CG GLU A 14 -5.590 -5.380 8.886 1.00 1.03 C ATOM 210 CD GLU A 14 -6.776 -5.978 9.653 1.00 1.22 C ATOM 211 OE1 GLU A 14 -6.735 -7.174 10.025 1.00 2.11 O ATOM 212 OE2 GLU A 14 -7.772 -5.269 9.932 1.00 1.97 O ATOM 0 H GLU A 14 -4.871 -5.875 6.265 1.00 0.74 H new ATOM 0 HA GLU A 14 -5.280 -3.039 6.278 1.00 0.78 H new ATOM 0 HB2 GLU A 14 -6.493 -3.510 8.318 1.00 0.92 H new ATOM 0 HB3 GLU A 14 -6.831 -4.829 7.215 1.00 0.92 H new ATOM 0 HG2 GLU A 14 -5.025 -6.181 8.410 1.00 1.03 H new ATOM 0 HG3 GLU A 14 -4.916 -4.887 9.587 1.00 1.03 H new ATOM 219 N SER A 15 -2.555 -3.885 7.553 1.00 0.70 N ATOM 220 CA SER A 15 -1.392 -3.612 8.411 1.00 0.67 C ATOM 221 C SER A 15 -0.041 -3.686 7.687 1.00 0.73 C ATOM 222 O SER A 15 0.050 -4.223 6.576 1.00 1.00 O ATOM 223 CB SER A 15 -1.391 -4.575 9.609 1.00 0.70 C ATOM 224 OG SER A 15 -1.776 -5.898 9.274 1.00 0.86 O ATOM 0 H SER A 15 -2.365 -4.581 6.832 1.00 0.70 H new ATOM 0 HA SER A 15 -1.500 -2.579 8.742 1.00 0.67 H new ATOM 0 HB2 SER A 15 -0.393 -4.596 10.047 1.00 0.70 H new ATOM 0 HB3 SER A 15 -2.067 -4.191 10.373 1.00 0.70 H new ATOM 0 HG SER A 15 -1.753 -6.459 10.077 1.00 0.86 H new ATOM 230 N PRO A 16 1.040 -3.177 8.313 1.00 0.60 N ATOM 231 CA PRO A 16 2.402 -3.394 7.842 1.00 0.53 C ATOM 232 C PRO A 16 2.751 -4.882 7.765 1.00 0.58 C ATOM 233 O PRO A 16 2.132 -5.731 8.412 1.00 0.81 O ATOM 234 CB PRO A 16 3.316 -2.679 8.842 1.00 0.46 C ATOM 235 CG PRO A 16 2.413 -1.645 9.505 1.00 0.51 C ATOM 236 CD PRO A 16 1.046 -2.328 9.496 1.00 0.55 C ATOM 0 HA PRO A 16 2.522 -3.004 6.831 1.00 0.53 H new ATOM 0 HB2 PRO A 16 3.727 -3.375 9.573 1.00 0.46 H new ATOM 0 HB3 PRO A 16 4.161 -2.206 8.341 1.00 0.46 H new ATOM 0 HG2 PRO A 16 2.741 -1.412 10.518 1.00 0.51 H new ATOM 0 HG3 PRO A 16 2.399 -0.706 8.951 1.00 0.51 H new ATOM 0 HD2 PRO A 16 0.896 -2.916 10.401 1.00 0.55 H new ATOM 0 HD3 PRO A 16 0.241 -1.594 9.456 1.00 0.55 H new ATOM 244 N ASN A 17 3.790 -5.205 7.004 1.00 0.53 N ATOM 245 CA ASN A 17 4.385 -6.532 6.960 1.00 0.61 C ATOM 246 C ASN A 17 5.812 -6.466 7.527 1.00 0.56 C ATOM 247 O ASN A 17 6.799 -6.507 6.790 1.00 0.60 O ATOM 248 CB ASN A 17 4.266 -7.076 5.528 1.00 0.70 C ATOM 249 CG ASN A 17 4.877 -8.458 5.377 1.00 0.99 C ATOM 250 OD1 ASN A 17 5.177 -9.141 6.349 1.00 1.23 O ATOM 251 ND2 ASN A 17 5.037 -8.927 4.167 1.00 1.13 N ATOM 0 H ASN A 17 4.251 -4.536 6.388 1.00 0.53 H new ATOM 0 HA ASN A 17 3.859 -7.246 7.594 1.00 0.61 H new ATOM 0 HB2 ASN A 17 3.214 -7.114 5.244 1.00 0.70 H new ATOM 0 HB3 ASN A 17 4.757 -6.388 4.840 1.00 0.70 H new ATOM 0 HD21 ASN A 17 5.413 -9.865 4.029 1.00 1.13 H new ATOM 0 HD22 ASN A 17 4.786 -8.355 3.361 1.00 1.13 H new ATOM 258 N GLY A 18 5.926 -6.321 8.851 1.00 0.87 N ATOM 259 CA GLY A 18 7.199 -6.302 9.571 1.00 0.89 C ATOM 260 C GLY A 18 8.061 -5.101 9.197 1.00 0.62 C ATOM 261 O GLY A 18 7.780 -3.985 9.636 1.00 0.83 O ATOM 0 H GLY A 18 5.117 -6.211 9.463 1.00 0.87 H new ATOM 0 HA2 GLY A 18 7.006 -6.287 10.644 1.00 0.89 H new ATOM 0 HA3 GLY A 18 7.747 -7.220 9.358 1.00 0.89 H new ATOM 265 N ALA A 19 9.084 -5.334 8.372 1.00 0.63 N ATOM 266 CA ALA A 19 10.035 -4.335 7.889 1.00 0.87 C ATOM 267 C ALA A 19 9.546 -3.475 6.704 1.00 0.92 C ATOM 268 O ALA A 19 10.289 -2.594 6.262 1.00 1.54 O ATOM 269 CB ALA A 19 11.324 -5.077 7.528 1.00 1.30 C ATOM 0 H ALA A 19 9.279 -6.266 8.007 1.00 0.63 H new ATOM 0 HA ALA A 19 10.184 -3.609 8.688 1.00 0.87 H new ATOM 0 HB1 ALA A 19 12.063 -4.365 7.162 1.00 1.30 H new ATOM 0 HB2 ALA A 19 11.713 -5.581 8.412 1.00 1.30 H new ATOM 0 HB3 ALA A 19 11.115 -5.814 6.753 1.00 1.30 H new ATOM 275 N LYS A 20 8.350 -3.750 6.159 1.00 0.48 N ATOM 276 CA LYS A 20 7.775 -3.062 4.995 1.00 0.49 C ATOM 277 C LYS A 20 6.360 -2.539 5.268 1.00 0.37 C ATOM 278 O LYS A 20 5.517 -3.275 5.787 1.00 0.27 O ATOM 279 CB LYS A 20 7.740 -4.020 3.792 1.00 0.58 C ATOM 280 CG LYS A 20 9.068 -4.738 3.486 1.00 0.80 C ATOM 281 CD LYS A 20 9.043 -6.185 3.981 1.00 0.88 C ATOM 282 CE LYS A 20 10.442 -6.816 3.946 1.00 1.19 C ATOM 283 NZ LYS A 20 10.409 -8.228 4.389 1.00 2.11 N ATOM 0 H LYS A 20 7.740 -4.479 6.528 1.00 0.48 H new ATOM 0 HA LYS A 20 8.410 -2.203 4.779 1.00 0.49 H new ATOM 0 HB2 LYS A 20 6.971 -4.772 3.969 1.00 0.58 H new ATOM 0 HB3 LYS A 20 7.438 -3.457 2.909 1.00 0.58 H new ATOM 0 HG2 LYS A 20 9.254 -4.722 2.412 1.00 0.80 H new ATOM 0 HG3 LYS A 20 9.891 -4.203 3.960 1.00 0.80 H new ATOM 0 HD2 LYS A 20 8.654 -6.216 4.999 1.00 0.88 H new ATOM 0 HD3 LYS A 20 8.363 -6.771 3.362 1.00 0.88 H new ATOM 0 HE2 LYS A 20 10.843 -6.760 2.934 1.00 1.19 H new ATOM 0 HE3 LYS A 20 11.115 -6.247 4.587 1.00 1.19 H new ATOM 0 HZ1 LYS A 20 11.369 -8.625 4.354 1.00 2.11 H new ATOM 0 HZ2 LYS A 20 10.049 -8.278 5.363 1.00 2.11 H new ATOM 0 HZ3 LYS A 20 9.785 -8.774 3.761 1.00 2.11 H new ATOM 297 N ARG A 21 6.067 -1.306 4.846 1.00 0.46 N ATOM 298 CA ARG A 21 4.719 -0.704 4.816 1.00 0.44 C ATOM 299 C ARG A 21 4.613 0.332 3.692 1.00 0.50 C ATOM 300 O ARG A 21 5.628 0.763 3.157 1.00 0.69 O ATOM 301 CB ARG A 21 4.373 -0.144 6.216 1.00 0.48 C ATOM 302 CG ARG A 21 4.537 1.370 6.413 1.00 0.52 C ATOM 303 CD ARG A 21 4.286 1.753 7.877 1.00 0.66 C ATOM 304 NE ARG A 21 4.225 3.217 8.042 1.00 0.91 N ATOM 305 CZ ARG A 21 4.723 3.904 9.060 1.00 1.43 C ATOM 306 NH1 ARG A 21 5.229 3.362 10.130 1.00 1.99 N ATOM 307 NH2 ARG A 21 4.752 5.198 9.038 1.00 1.79 N ATOM 0 H ARG A 21 6.786 -0.670 4.501 1.00 0.46 H new ATOM 0 HA ARG A 21 3.972 -1.463 4.585 1.00 0.44 H new ATOM 0 HB2 ARG A 21 3.339 -0.406 6.442 1.00 0.48 H new ATOM 0 HB3 ARG A 21 4.998 -0.652 6.950 1.00 0.48 H new ATOM 0 HG2 ARG A 21 5.542 1.674 6.119 1.00 0.52 H new ATOM 0 HG3 ARG A 21 3.840 1.904 5.767 1.00 0.52 H new ATOM 0 HD2 ARG A 21 3.352 1.307 8.217 1.00 0.66 H new ATOM 0 HD3 ARG A 21 5.080 1.347 8.503 1.00 0.66 H new ATOM 0 HE ARG A 21 3.758 3.748 7.307 1.00 0.91 H new ATOM 0 HH11 ARG A 21 5.259 2.347 10.222 1.00 1.99 H new ATOM 0 HH12 ARG A 21 5.595 3.953 10.876 1.00 1.99 H new ATOM 0 HH21 ARG A 21 4.388 5.703 8.230 1.00 1.79 H new ATOM 0 HH22 ARG A 21 5.138 5.713 9.829 1.00 1.79 H new ATOM 321 N CYS A 22 3.415 0.809 3.369 1.00 0.50 N ATOM 322 CA CYS A 22 3.214 1.858 2.366 1.00 0.58 C ATOM 323 C CYS A 22 4.086 3.109 2.576 1.00 0.80 C ATOM 324 O CYS A 22 4.795 3.562 1.677 1.00 1.33 O ATOM 325 CB CYS A 22 1.731 2.198 2.428 1.00 0.59 C ATOM 326 SG CYS A 22 0.814 0.716 2.031 1.00 0.48 S ATOM 0 H CYS A 22 2.549 0.479 3.796 1.00 0.50 H new ATOM 0 HA CYS A 22 3.521 1.494 1.386 1.00 0.58 H new ATOM 0 HB2 CYS A 22 1.463 2.559 3.421 1.00 0.59 H new ATOM 0 HB3 CYS A 22 1.492 2.995 1.724 1.00 0.59 H new ATOM 331 N GLY A 23 4.123 3.620 3.802 1.00 1.08 N ATOM 332 CA GLY A 23 5.001 4.702 4.241 1.00 1.33 C ATOM 333 C GLY A 23 6.524 4.480 4.093 1.00 1.95 C ATOM 334 O GLY A 23 7.283 5.449 4.153 1.00 2.67 O ATOM 0 H GLY A 23 3.518 3.278 4.549 1.00 1.08 H new ATOM 0 HA2 GLY A 23 4.735 5.600 3.684 1.00 1.33 H new ATOM 0 HA3 GLY A 23 4.789 4.904 5.291 1.00 1.33 H new ATOM 338 N THR A 24 6.986 3.248 3.841 1.00 1.96 N ATOM 339 CA THR A 24 8.390 2.881 3.528 1.00 2.70 C ATOM 340 C THR A 24 8.571 2.310 2.107 1.00 2.36 C ATOM 341 O THR A 24 9.677 1.917 1.726 1.00 3.34 O ATOM 342 CB THR A 24 8.969 1.929 4.591 1.00 3.47 C ATOM 343 OG1 THR A 24 8.103 0.840 4.802 1.00 3.88 O ATOM 344 CG2 THR A 24 9.148 2.647 5.929 1.00 3.83 C ATOM 0 H THR A 24 6.369 2.436 3.848 1.00 1.96 H new ATOM 0 HA THR A 24 8.958 3.811 3.554 1.00 2.70 H new ATOM 0 HB THR A 24 9.934 1.582 4.221 1.00 3.47 H new ATOM 0 HG1 THR A 24 8.570 0.005 4.591 1.00 3.88 H new ATOM 0 HG21 THR A 24 9.558 1.953 6.662 1.00 3.83 H new ATOM 0 HG22 THR A 24 9.831 3.487 5.803 1.00 3.83 H new ATOM 0 HG23 THR A 24 8.182 3.014 6.277 1.00 3.83 H new ATOM 352 N CYS A 25 7.495 2.298 1.309 1.00 1.23 N ATOM 353 CA CYS A 25 7.415 1.789 -0.063 1.00 1.00 C ATOM 354 C CYS A 25 8.025 2.736 -1.104 1.00 0.97 C ATOM 355 O CYS A 25 8.214 3.929 -0.855 1.00 2.02 O ATOM 356 CB CYS A 25 5.927 1.526 -0.355 1.00 0.88 C ATOM 357 SG CYS A 25 5.548 0.626 -1.868 1.00 0.78 S ATOM 0 H CYS A 25 6.600 2.668 1.627 1.00 1.23 H new ATOM 0 HA CYS A 25 8.006 0.877 -0.141 1.00 1.00 H new ATOM 0 HB2 CYS A 25 5.508 0.972 0.485 1.00 0.88 H new ATOM 0 HB3 CYS A 25 5.412 2.486 -0.392 1.00 0.88 H new ATOM 362 N ARG A 26 8.245 2.217 -2.316 1.00 1.70 N ATOM 363 CA ARG A 26 8.601 2.968 -3.536 1.00 2.04 C ATOM 364 C ARG A 26 7.579 4.043 -3.902 1.00 1.37 C ATOM 365 O ARG A 26 7.943 4.988 -4.600 1.00 1.64 O ATOM 366 CB ARG A 26 8.772 1.986 -4.716 1.00 2.84 C ATOM 367 CG ARG A 26 10.229 1.823 -5.175 1.00 3.76 C ATOM 368 CD ARG A 26 10.753 2.994 -6.024 1.00 4.50 C ATOM 369 NE ARG A 26 11.205 4.155 -5.231 1.00 4.60 N ATOM 370 CZ ARG A 26 12.416 4.361 -4.746 1.00 5.08 C ATOM 371 NH1 ARG A 26 13.335 3.442 -4.732 1.00 5.50 N ATOM 372 NH2 ARG A 26 12.696 5.521 -4.238 1.00 5.75 N ATOM 0 H ARG A 26 8.178 1.214 -2.487 1.00 1.70 H new ATOM 0 HA ARG A 26 9.538 3.485 -3.328 1.00 2.04 H new ATOM 0 HB2 ARG A 26 8.380 1.011 -4.426 1.00 2.84 H new ATOM 0 HB3 ARG A 26 8.172 2.334 -5.557 1.00 2.84 H new ATOM 0 HG2 ARG A 26 10.865 1.711 -4.297 1.00 3.76 H new ATOM 0 HG3 ARG A 26 10.317 0.902 -5.752 1.00 3.76 H new ATOM 0 HD2 ARG A 26 11.582 2.642 -6.638 1.00 4.50 H new ATOM 0 HD3 ARG A 26 9.966 3.317 -6.705 1.00 4.50 H new ATOM 0 HE ARG A 26 10.508 4.874 -5.037 1.00 4.60 H new ATOM 0 HH11 ARG A 26 13.135 2.515 -5.106 1.00 5.50 H new ATOM 0 HH12 ARG A 26 14.257 3.648 -4.347 1.00 5.50 H new ATOM 0 HH21 ARG A 26 11.987 6.254 -4.218 1.00 5.75 H new ATOM 0 HH22 ARG A 26 13.625 5.700 -3.858 1.00 5.75 H new ATOM 386 N GLN A 27 6.333 3.889 -3.447 1.00 0.79 N ATOM 387 CA GLN A 27 5.212 4.781 -3.748 1.00 0.91 C ATOM 388 C GLN A 27 4.507 5.274 -2.462 1.00 1.21 C ATOM 389 O GLN A 27 5.136 6.002 -1.689 1.00 3.04 O ATOM 390 CB GLN A 27 4.293 4.111 -4.793 1.00 1.52 C ATOM 391 CG GLN A 27 4.953 3.734 -6.143 1.00 1.91 C ATOM 392 CD GLN A 27 5.398 4.905 -7.023 1.00 2.38 C ATOM 393 OE1 GLN A 27 5.904 5.924 -6.576 1.00 2.90 O ATOM 394 NE2 GLN A 27 5.188 4.833 -8.318 1.00 3.22 N ATOM 0 H GLN A 27 6.069 3.114 -2.839 1.00 0.79 H new ATOM 0 HA GLN A 27 5.574 5.702 -4.206 1.00 0.91 H new ATOM 0 HB2 GLN A 27 3.875 3.206 -4.352 1.00 1.52 H new ATOM 0 HB3 GLN A 27 3.458 4.782 -4.995 1.00 1.52 H new ATOM 0 HG2 GLN A 27 5.822 3.109 -5.938 1.00 1.91 H new ATOM 0 HG3 GLN A 27 4.250 3.125 -6.711 1.00 1.91 H new ATOM 0 HE21 GLN A 27 4.767 3.996 -8.721 1.00 3.22 H new ATOM 0 HE22 GLN A 27 5.446 5.615 -8.921 1.00 3.22 H new ATOM 403 N PHE A 28 3.238 4.897 -2.233 1.00 0.76 N ATOM 404 CA PHE A 28 2.230 5.572 -1.387 1.00 0.59 C ATOM 405 C PHE A 28 1.892 7.019 -1.811 1.00 0.65 C ATOM 406 O PHE A 28 2.758 7.771 -2.265 1.00 0.87 O ATOM 407 CB PHE A 28 2.554 5.482 0.114 1.00 0.54 C ATOM 408 CG PHE A 28 1.477 6.113 0.977 1.00 0.47 C ATOM 409 CD1 PHE A 28 0.213 5.502 1.077 1.00 2.05 C ATOM 410 CD2 PHE A 28 1.687 7.383 1.548 1.00 1.93 C ATOM 411 CE1 PHE A 28 -0.845 6.176 1.709 1.00 2.18 C ATOM 412 CE2 PHE A 28 0.630 8.053 2.186 1.00 1.87 C ATOM 413 CZ PHE A 28 -0.641 7.458 2.247 1.00 0.77 C ATOM 0 H PHE A 28 2.859 4.053 -2.663 1.00 0.76 H new ATOM 0 HA PHE A 28 1.318 5.001 -1.562 1.00 0.59 H new ATOM 0 HB2 PHE A 28 2.674 4.436 0.395 1.00 0.54 H new ATOM 0 HB3 PHE A 28 3.506 5.975 0.308 1.00 0.54 H new ATOM 0 HD1 PHE A 28 0.057 4.515 0.668 1.00 2.05 H new ATOM 0 HD2 PHE A 28 2.663 7.843 1.495 1.00 1.93 H new ATOM 0 HE1 PHE A 28 -1.816 5.709 1.781 1.00 2.18 H new ATOM 0 HE2 PHE A 28 0.794 9.024 2.629 1.00 1.87 H new ATOM 0 HZ PHE A 28 -1.462 7.986 2.708 1.00 0.77 H new ATOM 423 N ARG A 29 0.624 7.426 -1.640 1.00 0.62 N ATOM 424 CA ARG A 29 0.103 8.741 -2.040 1.00 0.74 C ATOM 425 C ARG A 29 -0.817 9.357 -0.960 1.00 0.75 C ATOM 426 O ARG A 29 -1.896 8.819 -0.710 1.00 0.89 O ATOM 427 CB ARG A 29 -0.631 8.568 -3.385 1.00 0.90 C ATOM 428 CG ARG A 29 -1.130 9.879 -3.998 1.00 1.11 C ATOM 429 CD ARG A 29 0.015 10.770 -4.505 1.00 1.22 C ATOM 430 NE ARG A 29 -0.390 12.187 -4.612 1.00 1.53 N ATOM 431 CZ ARG A 29 0.198 13.227 -4.044 1.00 2.25 C ATOM 432 NH1 ARG A 29 1.357 13.169 -3.453 1.00 2.65 N ATOM 433 NH2 ARG A 29 -0.364 14.397 -4.044 1.00 2.86 N ATOM 0 H ARG A 29 -0.085 6.833 -1.208 1.00 0.62 H new ATOM 0 HA ARG A 29 0.929 9.443 -2.153 1.00 0.74 H new ATOM 0 HB2 ARG A 29 0.040 8.081 -4.093 1.00 0.90 H new ATOM 0 HB3 ARG A 29 -1.481 7.901 -3.240 1.00 0.90 H new ATOM 0 HG2 ARG A 29 -1.804 9.655 -4.825 1.00 1.11 H new ATOM 0 HG3 ARG A 29 -1.709 10.426 -3.254 1.00 1.11 H new ATOM 0 HD2 ARG A 29 0.866 10.686 -3.829 1.00 1.22 H new ATOM 0 HD3 ARG A 29 0.347 10.413 -5.480 1.00 1.22 H new ATOM 0 HE ARG A 29 -1.210 12.384 -5.185 1.00 1.53 H new ATOM 0 HH11 ARG A 29 1.864 12.285 -3.410 1.00 2.65 H new ATOM 0 HH12 ARG A 29 1.758 14.008 -3.033 1.00 2.65 H new ATOM 0 HH21 ARG A 29 -1.274 14.526 -4.487 1.00 2.86 H new ATOM 0 HH22 ARG A 29 0.104 15.188 -3.601 1.00 2.86 H new ATOM 447 N PRO A 30 -0.459 10.507 -0.358 1.00 0.85 N ATOM 448 CA PRO A 30 -1.344 11.237 0.556 1.00 0.98 C ATOM 449 C PRO A 30 -2.666 11.697 -0.100 1.00 1.08 C ATOM 450 O PRO A 30 -2.656 12.070 -1.277 1.00 1.25 O ATOM 451 CB PRO A 30 -0.531 12.442 1.047 1.00 1.38 C ATOM 452 CG PRO A 30 0.915 11.981 0.894 1.00 1.23 C ATOM 453 CD PRO A 30 0.865 11.109 -0.357 1.00 1.02 C ATOM 0 HA PRO A 30 -1.655 10.582 1.370 1.00 0.98 H new ATOM 0 HB2 PRO A 30 -0.734 13.332 0.452 1.00 1.38 H new ATOM 0 HB3 PRO A 30 -0.766 12.690 2.082 1.00 1.38 H new ATOM 0 HG2 PRO A 30 1.597 12.823 0.772 1.00 1.23 H new ATOM 0 HG3 PRO A 30 1.254 11.419 1.764 1.00 1.23 H new ATOM 0 HD2 PRO A 30 1.027 11.703 -1.256 1.00 1.02 H new ATOM 0 HD3 PRO A 30 1.643 10.346 -0.335 1.00 1.02 H new ATOM 461 N PRO A 31 -3.791 11.757 0.644 1.00 1.11 N ATOM 462 CA PRO A 31 -3.908 11.451 2.073 1.00 1.05 C ATOM 463 C PRO A 31 -4.011 9.947 2.382 1.00 0.79 C ATOM 464 O PRO A 31 -3.380 9.491 3.336 1.00 0.83 O ATOM 465 CB PRO A 31 -5.148 12.218 2.535 1.00 1.26 C ATOM 466 CG PRO A 31 -6.041 12.266 1.297 1.00 1.34 C ATOM 467 CD PRO A 31 -5.032 12.346 0.150 1.00 1.37 C ATOM 0 HA PRO A 31 -3.006 11.753 2.606 1.00 1.05 H new ATOM 0 HB2 PRO A 31 -5.643 11.712 3.364 1.00 1.26 H new ATOM 0 HB3 PRO A 31 -4.891 13.220 2.880 1.00 1.26 H new ATOM 0 HG2 PRO A 31 -6.672 11.380 1.219 1.00 1.34 H new ATOM 0 HG3 PRO A 31 -6.705 13.130 1.311 1.00 1.34 H new ATOM 0 HD2 PRO A 31 -5.396 11.806 -0.724 1.00 1.37 H new ATOM 0 HD3 PRO A 31 -4.875 13.380 -0.156 1.00 1.37 H new ATOM 475 N SER A 32 -4.749 9.168 1.584 1.00 0.93 N ATOM 476 CA SER A 32 -4.870 7.710 1.738 1.00 0.91 C ATOM 477 C SER A 32 -5.132 7.013 0.395 1.00 0.94 C ATOM 478 O SER A 32 -6.215 6.476 0.150 1.00 1.10 O ATOM 479 CB SER A 32 -5.931 7.347 2.792 1.00 1.60 C ATOM 480 OG SER A 32 -7.211 7.845 2.443 1.00 1.99 O ATOM 0 H SER A 32 -5.288 9.536 0.800 1.00 0.93 H new ATOM 0 HA SER A 32 -3.912 7.339 2.101 1.00 0.91 H new ATOM 0 HB2 SER A 32 -5.980 6.264 2.901 1.00 1.60 H new ATOM 0 HB3 SER A 32 -5.635 7.751 3.760 1.00 1.60 H new ATOM 0 HG SER A 32 -7.425 7.582 1.524 1.00 1.99 H new ATOM 486 N SER A 33 -4.130 7.039 -0.480 1.00 0.90 N ATOM 487 CA SER A 33 -4.109 6.436 -1.817 1.00 0.95 C ATOM 488 C SER A 33 -2.732 5.807 -2.089 1.00 0.73 C ATOM 489 O SER A 33 -1.822 5.888 -1.265 1.00 0.66 O ATOM 490 CB SER A 33 -4.418 7.513 -2.866 1.00 1.12 C ATOM 491 OG SER A 33 -5.736 8.005 -2.721 1.00 1.36 O ATOM 0 H SER A 33 -3.252 7.512 -0.263 1.00 0.90 H new ATOM 0 HA SER A 33 -4.865 5.653 -1.874 1.00 0.95 H new ATOM 0 HB2 SER A 33 -3.708 8.334 -2.768 1.00 1.12 H new ATOM 0 HB3 SER A 33 -4.290 7.098 -3.866 1.00 1.12 H new ATOM 0 HG SER A 33 -5.906 8.691 -3.400 1.00 1.36 H new ATOM 497 N CYS A 34 -2.531 5.196 -3.260 1.00 0.66 N ATOM 498 CA CYS A 34 -1.199 4.779 -3.712 1.00 0.49 C ATOM 499 C CYS A 34 -0.868 5.291 -5.123 1.00 0.65 C ATOM 500 O CYS A 34 -1.702 5.883 -5.810 1.00 0.88 O ATOM 501 CB CYS A 34 -1.094 3.259 -3.582 1.00 0.27 C ATOM 502 SG CYS A 34 0.615 2.736 -3.780 1.00 0.52 S ATOM 0 H CYS A 34 -3.280 4.977 -3.917 1.00 0.66 H new ATOM 0 HA CYS A 34 -0.442 5.236 -3.075 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -1.468 2.943 -2.608 1.00 0.27 H new ATOM 0 HB3 CYS A 34 -1.719 2.778 -4.335 1.00 0.27 H new ATOM 507 N ILE A 35 0.373 5.047 -5.541 1.00 0.62 N ATOM 508 CA ILE A 35 0.886 5.288 -6.902 1.00 0.80 C ATOM 509 C ILE A 35 1.296 3.962 -7.576 1.00 0.74 C ATOM 510 O ILE A 35 1.578 3.946 -8.768 1.00 1.01 O ATOM 511 CB ILE A 35 2.030 6.339 -6.955 1.00 1.21 C ATOM 512 CG1 ILE A 35 2.044 7.377 -5.807 1.00 1.40 C ATOM 513 CG2 ILE A 35 1.982 7.086 -8.303 1.00 2.11 C ATOM 514 CD1 ILE A 35 3.392 8.080 -5.629 1.00 1.88 C ATOM 0 H ILE A 35 1.083 4.660 -4.920 1.00 0.62 H new ATOM 0 HA ILE A 35 0.064 5.724 -7.470 1.00 0.80 H new ATOM 0 HB ILE A 35 2.946 5.760 -6.836 1.00 1.21 H new ATOM 0 HG12 ILE A 35 1.276 8.126 -5.997 1.00 1.40 H new ATOM 0 HG13 ILE A 35 1.779 6.878 -4.875 1.00 1.40 H new ATOM 0 HG21 ILE A 35 2.784 7.823 -8.339 1.00 2.11 H new ATOM 0 HG22 ILE A 35 2.106 6.373 -9.118 1.00 2.11 H new ATOM 0 HG23 ILE A 35 1.021 7.591 -8.405 1.00 2.11 H new ATOM 0 HD11 ILE A 35 3.325 8.792 -4.807 1.00 1.88 H new ATOM 0 HD12 ILE A 35 4.161 7.341 -5.407 1.00 1.88 H new ATOM 0 HD13 ILE A 35 3.651 8.608 -6.547 1.00 1.88 H new ATOM 526 N THR A 36 1.257 2.828 -6.867 1.00 0.65 N ATOM 527 CA THR A 36 1.260 1.479 -7.475 1.00 0.80 C ATOM 528 C THR A 36 -0.130 0.833 -7.465 1.00 0.72 C ATOM 529 O THR A 36 -0.353 -0.122 -8.205 1.00 0.96 O ATOM 530 CB THR A 36 2.295 0.525 -6.830 1.00 1.05 C ATOM 531 OG1 THR A 36 2.954 1.079 -5.710 1.00 1.35 O ATOM 532 CG2 THR A 36 3.396 0.172 -7.827 1.00 2.35 C ATOM 0 H THR A 36 1.222 2.813 -5.848 1.00 0.65 H new ATOM 0 HA THR A 36 1.559 1.635 -8.512 1.00 0.80 H new ATOM 0 HB THR A 36 1.714 -0.344 -6.520 1.00 1.05 H new ATOM 0 HG1 THR A 36 3.018 0.405 -5.002 1.00 1.35 H new ATOM 0 HG21 THR A 36 4.113 -0.499 -7.354 1.00 2.35 H new ATOM 0 HG22 THR A 36 2.957 -0.319 -8.695 1.00 2.35 H new ATOM 0 HG23 THR A 36 3.905 1.082 -8.144 1.00 2.35 H new ATOM 540 N VAL A 37 -1.073 1.358 -6.670 1.00 0.68 N ATOM 541 CA VAL A 37 -2.348 0.698 -6.318 1.00 0.65 C ATOM 542 C VAL A 37 -3.535 1.685 -6.343 1.00 0.62 C ATOM 543 O VAL A 37 -3.353 2.900 -6.229 1.00 0.64 O ATOM 544 CB VAL A 37 -2.218 0.002 -4.933 1.00 0.73 C ATOM 545 CG1 VAL A 37 -3.321 -1.024 -4.681 1.00 1.58 C ATOM 546 CG2 VAL A 37 -0.891 -0.751 -4.753 1.00 1.55 C ATOM 0 H VAL A 37 -0.972 2.278 -6.240 1.00 0.68 H new ATOM 0 HA VAL A 37 -2.558 -0.060 -7.073 1.00 0.65 H new ATOM 0 HB VAL A 37 -2.285 0.830 -4.228 1.00 0.73 H new ATOM 0 HG11 VAL A 37 -3.179 -1.477 -3.700 1.00 1.58 H new ATOM 0 HG12 VAL A 37 -4.292 -0.530 -4.716 1.00 1.58 H new ATOM 0 HG13 VAL A 37 -3.280 -1.798 -5.448 1.00 1.58 H new ATOM 0 HG21 VAL A 37 -0.866 -1.213 -3.766 1.00 1.55 H new ATOM 0 HG22 VAL A 37 -0.804 -1.523 -5.517 1.00 1.55 H new ATOM 0 HG23 VAL A 37 -0.060 -0.052 -4.848 1.00 1.55 H new ATOM 556 N GLU A 38 -4.753 1.163 -6.503 1.00 0.65 N ATOM 557 CA GLU A 38 -6.056 1.831 -6.325 1.00 0.68 C ATOM 558 C GLU A 38 -6.219 2.523 -4.947 1.00 0.69 C ATOM 559 O GLU A 38 -5.397 2.364 -4.048 1.00 0.79 O ATOM 560 CB GLU A 38 -7.179 0.786 -6.535 1.00 0.90 C ATOM 561 CG GLU A 38 -7.602 0.638 -8.004 1.00 1.08 C ATOM 562 CD GLU A 38 -8.855 -0.239 -8.220 1.00 2.13 C ATOM 563 OE1 GLU A 38 -9.595 -0.526 -7.247 1.00 3.12 O ATOM 564 OE2 GLU A 38 -9.140 -0.632 -9.375 1.00 3.24 O ATOM 0 H GLU A 38 -4.869 0.189 -6.781 1.00 0.65 H new ATOM 0 HA GLU A 38 -6.118 2.629 -7.065 1.00 0.68 H new ATOM 0 HB2 GLU A 38 -6.841 -0.181 -6.162 1.00 0.90 H new ATOM 0 HB3 GLU A 38 -8.047 1.071 -5.941 1.00 0.90 H new ATOM 0 HG2 GLU A 38 -7.791 1.629 -8.417 1.00 1.08 H new ATOM 0 HG3 GLU A 38 -6.772 0.211 -8.567 1.00 1.08 H new ATOM 571 N SER A 39 -7.309 3.278 -4.757 1.00 0.91 N ATOM 572 CA SER A 39 -7.641 4.007 -3.519 1.00 0.99 C ATOM 573 C SER A 39 -9.038 3.622 -2.991 1.00 1.21 C ATOM 574 O SER A 39 -9.883 3.206 -3.791 1.00 1.44 O ATOM 575 CB SER A 39 -7.535 5.523 -3.746 1.00 1.05 C ATOM 576 OG SER A 39 -8.498 5.979 -4.679 1.00 1.75 O ATOM 0 H SER A 39 -8.011 3.405 -5.486 1.00 0.91 H new ATOM 0 HA SER A 39 -6.917 3.720 -2.756 1.00 0.99 H new ATOM 0 HB2 SER A 39 -7.671 6.044 -2.798 1.00 1.05 H new ATOM 0 HB3 SER A 39 -6.535 5.769 -4.104 1.00 1.05 H new ATOM 0 HG SER A 39 -8.404 6.947 -4.799 1.00 1.75 H new ATOM 582 N PRO A 40 -9.317 3.734 -1.678 1.00 1.23 N ATOM 583 CA PRO A 40 -8.411 4.179 -0.618 1.00 1.03 C ATOM 584 C PRO A 40 -7.371 3.117 -0.216 1.00 0.88 C ATOM 585 O PRO A 40 -7.665 1.921 -0.194 1.00 1.08 O ATOM 586 CB PRO A 40 -9.323 4.548 0.557 1.00 1.22 C ATOM 587 CG PRO A 40 -10.507 3.596 0.392 1.00 1.72 C ATOM 588 CD PRO A 40 -10.642 3.476 -1.126 1.00 1.55 C ATOM 0 HA PRO A 40 -7.808 5.021 -0.958 1.00 1.03 H new ATOM 0 HB2 PRO A 40 -8.823 4.406 1.515 1.00 1.22 H new ATOM 0 HB3 PRO A 40 -9.636 5.591 0.512 1.00 1.22 H new ATOM 0 HG2 PRO A 40 -10.316 2.629 0.858 1.00 1.72 H new ATOM 0 HG3 PRO A 40 -11.413 3.996 0.848 1.00 1.72 H new ATOM 0 HD2 PRO A 40 -10.994 2.483 -1.408 1.00 1.55 H new ATOM 0 HD3 PRO A 40 -11.369 4.192 -1.509 1.00 1.55 H new ATOM 596 N ILE A 41 -6.171 3.576 0.143 1.00 0.69 N ATOM 597 CA ILE A 41 -5.053 2.790 0.692 1.00 0.71 C ATOM 598 C ILE A 41 -4.521 3.509 1.936 1.00 0.72 C ATOM 599 O ILE A 41 -4.277 4.712 1.915 1.00 1.10 O ATOM 600 CB ILE A 41 -3.958 2.563 -0.387 1.00 0.71 C ATOM 601 CG1 ILE A 41 -4.246 1.320 -1.260 1.00 1.33 C ATOM 602 CG2 ILE A 41 -2.521 2.506 0.167 1.00 1.74 C ATOM 603 CD1 ILE A 41 -4.169 -0.049 -0.569 1.00 1.69 C ATOM 0 H ILE A 41 -5.935 4.564 0.055 1.00 0.69 H new ATOM 0 HA ILE A 41 -5.392 1.797 0.988 1.00 0.71 H new ATOM 0 HB ILE A 41 -4.011 3.453 -1.014 1.00 0.71 H new ATOM 0 HG12 ILE A 41 -5.243 1.429 -1.686 1.00 1.33 H new ATOM 0 HG13 ILE A 41 -3.542 1.320 -2.092 1.00 1.33 H new ATOM 0 HG21 ILE A 41 -1.821 2.345 -0.653 1.00 1.74 H new ATOM 0 HG22 ILE A 41 -2.286 3.446 0.666 1.00 1.74 H new ATOM 0 HG23 ILE A 41 -2.438 1.686 0.881 1.00 1.74 H new ATOM 0 HD11 ILE A 41 -4.392 -0.834 -1.291 1.00 1.69 H new ATOM 0 HD12 ILE A 41 -3.166 -0.198 -0.168 1.00 1.69 H new ATOM 0 HD13 ILE A 41 -4.894 -0.088 0.244 1.00 1.69 H new ATOM 615 N SER A 42 -4.331 2.780 3.032 1.00 0.59 N ATOM 616 CA SER A 42 -3.773 3.327 4.272 1.00 0.68 C ATOM 617 C SER A 42 -2.251 3.388 4.227 1.00 0.58 C ATOM 618 O SER A 42 -1.617 2.481 3.694 1.00 0.61 O ATOM 619 CB SER A 42 -4.207 2.469 5.453 1.00 0.88 C ATOM 620 OG SER A 42 -4.039 3.199 6.651 1.00 1.25 O ATOM 0 H SER A 42 -4.560 1.788 3.089 1.00 0.59 H new ATOM 0 HA SER A 42 -4.151 4.343 4.385 1.00 0.68 H new ATOM 0 HB2 SER A 42 -5.250 2.173 5.338 1.00 0.88 H new ATOM 0 HB3 SER A 42 -3.618 1.553 5.487 1.00 0.88 H new ATOM 0 HG SER A 42 -3.408 2.728 7.235 1.00 1.25 H new ATOM 626 N GLU A 43 -1.652 4.386 4.880 1.00 0.66 N ATOM 627 CA GLU A 43 -0.193 4.618 4.881 1.00 0.68 C ATOM 628 C GLU A 43 0.627 3.555 5.644 1.00 0.64 C ATOM 629 O GLU A 43 1.861 3.567 5.628 1.00 0.72 O ATOM 630 CB GLU A 43 0.112 6.043 5.365 1.00 0.87 C ATOM 631 CG GLU A 43 -0.300 6.344 6.804 1.00 1.00 C ATOM 632 CD GLU A 43 0.125 7.770 7.171 1.00 1.56 C ATOM 633 OE1 GLU A 43 -0.677 8.715 6.963 1.00 2.70 O ATOM 634 OE2 GLU A 43 1.274 7.949 7.646 1.00 2.01 O ATOM 0 H GLU A 43 -2.168 5.070 5.433 1.00 0.66 H new ATOM 0 HA GLU A 43 0.137 4.512 3.847 1.00 0.68 H new ATOM 0 HB2 GLU A 43 1.183 6.222 5.266 1.00 0.87 H new ATOM 0 HB3 GLU A 43 -0.391 6.749 4.705 1.00 0.87 H new ATOM 0 HG2 GLU A 43 -1.379 6.235 6.915 1.00 1.00 H new ATOM 0 HG3 GLU A 43 0.164 5.629 7.483 1.00 1.00 H new ATOM 641 N ASN A 44 -0.058 2.589 6.257 1.00 0.62 N ATOM 642 CA ASN A 44 0.507 1.412 6.906 1.00 0.61 C ATOM 643 C ASN A 44 0.150 0.074 6.221 1.00 0.64 C ATOM 644 O ASN A 44 0.851 -0.909 6.442 1.00 1.37 O ATOM 645 CB ASN A 44 0.088 1.446 8.389 1.00 0.75 C ATOM 646 CG ASN A 44 -1.395 1.480 8.672 1.00 1.11 C ATOM 647 OD1 ASN A 44 -2.261 1.477 7.805 1.00 1.92 O ATOM 648 ND2 ASN A 44 -1.723 1.596 9.927 1.00 1.30 N ATOM 0 H ASN A 44 -1.076 2.611 6.316 1.00 0.62 H new ATOM 0 HA ASN A 44 1.592 1.457 6.816 1.00 0.61 H new ATOM 0 HB2 ASN A 44 0.509 0.570 8.882 1.00 0.75 H new ATOM 0 HB3 ASN A 44 0.543 2.322 8.852 1.00 0.75 H new ATOM 0 HD21 ASN A 44 -2.704 1.685 10.192 1.00 1.30 H new ATOM 0 HD22 ASN A 44 -0.999 1.598 10.645 1.00 1.30 H new ATOM 655 N GLY A 45 -0.908 0.000 5.411 1.00 0.69 N ATOM 656 CA GLY A 45 -1.491 -1.263 4.932 1.00 0.79 C ATOM 657 C GLY A 45 -0.840 -1.855 3.681 1.00 1.04 C ATOM 658 O GLY A 45 -1.437 -1.833 2.605 1.00 2.24 O ATOM 0 H GLY A 45 -1.394 0.826 5.062 1.00 0.69 H new ATOM 0 HA2 GLY A 45 -1.431 -1.998 5.734 1.00 0.79 H new ATOM 0 HA3 GLY A 45 -2.549 -1.100 4.727 1.00 0.79 H new ATOM 662 N TRP A 46 0.373 -2.378 3.862 1.00 0.62 N ATOM 663 CA TRP A 46 1.252 -2.957 2.839 1.00 0.53 C ATOM 664 C TRP A 46 0.557 -3.884 1.826 1.00 0.52 C ATOM 665 O TRP A 46 -0.318 -4.672 2.192 1.00 0.54 O ATOM 666 CB TRP A 46 2.306 -3.786 3.579 1.00 0.53 C ATOM 667 CG TRP A 46 3.412 -4.385 2.765 1.00 0.53 C ATOM 668 CD1 TRP A 46 4.511 -3.718 2.351 1.00 0.63 C ATOM 669 CD2 TRP A 46 3.561 -5.751 2.248 1.00 0.50 C ATOM 670 NE1 TRP A 46 5.346 -4.577 1.671 1.00 0.67 N ATOM 671 CE2 TRP A 46 4.828 -5.847 1.594 1.00 0.59 C ATOM 672 CE3 TRP A 46 2.763 -6.920 2.249 1.00 0.51 C ATOM 673 CZ2 TRP A 46 5.303 -7.036 1.023 1.00 0.65 C ATOM 674 CZ3 TRP A 46 3.216 -8.113 1.643 1.00 0.58 C ATOM 675 CH2 TRP A 46 4.490 -8.179 1.052 1.00 0.63 C ATOM 0 H TRP A 46 0.798 -2.412 4.788 1.00 0.62 H new ATOM 0 HA TRP A 46 1.654 -2.126 2.260 1.00 0.53 H new ATOM 0 HB2 TRP A 46 2.756 -3.153 4.343 1.00 0.53 H new ATOM 0 HB3 TRP A 46 1.793 -4.596 4.098 1.00 0.53 H new ATOM 0 HD1 TRP A 46 4.706 -2.670 2.526 1.00 0.63 H new ATOM 0 HE1 TRP A 46 6.243 -4.302 1.272 1.00 0.67 H new ATOM 0 HE3 TRP A 46 1.792 -6.900 2.721 1.00 0.51 H new ATOM 0 HZ2 TRP A 46 6.281 -7.072 0.567 1.00 0.65 H new ATOM 0 HZ3 TRP A 46 2.577 -8.984 1.634 1.00 0.58 H new ATOM 0 HH2 TRP A 46 4.841 -9.105 0.622 1.00 0.63 H new ATOM 686 N CYS A 47 1.045 -3.887 0.584 1.00 0.55 N ATOM 687 CA CYS A 47 0.745 -4.880 -0.445 1.00 0.51 C ATOM 688 C CYS A 47 2.030 -5.487 -1.022 1.00 0.48 C ATOM 689 O CYS A 47 3.111 -4.907 -0.937 1.00 0.56 O ATOM 690 CB CYS A 47 -0.115 -4.211 -1.522 1.00 0.59 C ATOM 691 SG CYS A 47 0.891 -3.256 -2.653 1.00 0.64 S ATOM 0 H CYS A 47 1.687 -3.166 0.256 1.00 0.55 H new ATOM 0 HA CYS A 47 0.189 -5.712 -0.012 1.00 0.51 H new ATOM 0 HB2 CYS A 47 -0.666 -4.971 -2.075 1.00 0.59 H new ATOM 0 HB3 CYS A 47 -0.853 -3.562 -1.051 1.00 0.59 H new ATOM 696 N ARG A 48 1.937 -6.666 -1.643 1.00 0.52 N ATOM 697 CA ARG A 48 3.120 -7.375 -2.162 1.00 0.69 C ATOM 698 C ARG A 48 3.707 -6.738 -3.431 1.00 0.69 C ATOM 699 O ARG A 48 4.856 -7.033 -3.777 1.00 1.01 O ATOM 700 CB ARG A 48 2.806 -8.882 -2.245 1.00 1.01 C ATOM 701 CG ARG A 48 4.036 -9.760 -2.488 1.00 2.04 C ATOM 702 CD ARG A 48 4.287 -10.076 -3.972 1.00 3.08 C ATOM 703 NE ARG A 48 5.649 -10.600 -4.208 1.00 4.03 N ATOM 704 CZ ARG A 48 6.650 -9.996 -4.826 1.00 5.43 C ATOM 705 NH1 ARG A 48 6.570 -8.767 -5.249 1.00 6.44 N ATOM 706 NH2 ARG A 48 7.767 -10.622 -5.049 1.00 6.30 N ATOM 0 H ARG A 48 1.055 -7.154 -1.801 1.00 0.52 H new ATOM 0 HA ARG A 48 3.948 -7.266 -1.462 1.00 0.69 H new ATOM 0 HB2 ARG A 48 2.326 -9.195 -1.318 1.00 1.01 H new ATOM 0 HB3 ARG A 48 2.088 -9.050 -3.048 1.00 1.01 H new ATOM 0 HG2 ARG A 48 4.914 -9.261 -2.078 1.00 2.04 H new ATOM 0 HG3 ARG A 48 3.917 -10.696 -1.942 1.00 2.04 H new ATOM 0 HD2 ARG A 48 3.554 -10.806 -4.315 1.00 3.08 H new ATOM 0 HD3 ARG A 48 4.139 -9.173 -4.564 1.00 3.08 H new ATOM 0 HE ARG A 48 5.839 -11.537 -3.853 1.00 4.03 H new ATOM 0 HH11 ARG A 48 5.712 -8.234 -5.108 1.00 6.44 H new ATOM 0 HH12 ARG A 48 7.365 -8.337 -5.721 1.00 6.44 H new ATOM 0 HH21 ARG A 48 7.879 -11.590 -4.746 1.00 6.30 H new ATOM 0 HH22 ARG A 48 8.532 -10.146 -5.527 1.00 6.30 H new ATOM 720 N LEU A 49 2.984 -5.816 -4.074 1.00 0.56 N ATOM 721 CA LEU A 49 3.479 -4.984 -5.181 1.00 0.72 C ATOM 722 C LEU A 49 4.509 -3.924 -4.724 1.00 0.90 C ATOM 723 O LEU A 49 5.227 -3.372 -5.559 1.00 1.23 O ATOM 724 CB LEU A 49 2.257 -4.380 -5.900 1.00 0.99 C ATOM 725 CG LEU A 49 2.539 -3.616 -7.209 1.00 2.01 C ATOM 726 CD1 LEU A 49 3.284 -4.460 -8.248 1.00 2.27 C ATOM 727 CD2 LEU A 49 1.213 -3.175 -7.833 1.00 3.02 C ATOM 0 H LEU A 49 2.012 -5.621 -3.834 1.00 0.56 H new ATOM 0 HA LEU A 49 4.039 -5.601 -5.883 1.00 0.72 H new ATOM 0 HB2 LEU A 49 1.557 -5.186 -6.119 1.00 0.99 H new ATOM 0 HB3 LEU A 49 1.756 -3.701 -5.210 1.00 0.99 H new ATOM 0 HG LEU A 49 3.169 -2.767 -6.944 1.00 2.01 H new ATOM 0 HD11 LEU A 49 3.452 -3.866 -9.146 1.00 2.27 H new ATOM 0 HD12 LEU A 49 4.243 -4.778 -7.838 1.00 2.27 H new ATOM 0 HD13 LEU A 49 2.688 -5.337 -8.500 1.00 2.27 H new ATOM 0 HD21 LEU A 49 1.409 -2.634 -8.759 1.00 3.02 H new ATOM 0 HD22 LEU A 49 0.602 -4.052 -8.047 1.00 3.02 H new ATOM 0 HD23 LEU A 49 0.682 -2.524 -7.138 1.00 3.02 H new ATOM 739 N TYR A 50 4.648 -3.702 -3.411 1.00 0.91 N ATOM 740 CA TYR A 50 5.734 -2.957 -2.762 1.00 1.19 C ATOM 741 C TYR A 50 7.126 -3.226 -3.358 1.00 1.68 C ATOM 742 O TYR A 50 7.464 -4.363 -3.714 1.00 2.24 O ATOM 743 CB TYR A 50 5.746 -3.364 -1.281 1.00 1.56 C ATOM 744 CG TYR A 50 6.879 -2.836 -0.416 1.00 1.83 C ATOM 745 CD1 TYR A 50 8.128 -3.491 -0.385 1.00 2.54 C ATOM 746 CD2 TYR A 50 6.649 -1.737 0.432 1.00 3.04 C ATOM 747 CE1 TYR A 50 9.158 -3.011 0.447 1.00 3.28 C ATOM 748 CE2 TYR A 50 7.666 -1.280 1.292 1.00 4.06 C ATOM 749 CZ TYR A 50 8.929 -1.903 1.289 1.00 3.86 C ATOM 750 OH TYR A 50 9.892 -1.466 2.140 1.00 4.99 O ATOM 0 H TYR A 50 3.970 -4.056 -2.737 1.00 0.91 H new ATOM 0 HA TYR A 50 5.540 -1.895 -2.913 1.00 1.19 H new ATOM 0 HB2 TYR A 50 4.805 -3.041 -0.836 1.00 1.56 H new ATOM 0 HB3 TYR A 50 5.765 -4.453 -1.232 1.00 1.56 H new ATOM 0 HD1 TYR A 50 8.295 -4.363 -1.001 1.00 2.54 H new ATOM 0 HD2 TYR A 50 5.689 -1.242 0.423 1.00 3.04 H new ATOM 0 HE1 TYR A 50 10.125 -3.492 0.440 1.00 3.28 H new ATOM 0 HE2 TYR A 50 7.477 -0.449 1.956 1.00 4.06 H new ATOM 0 HH TYR A 50 9.559 -0.692 2.641 1.00 4.99 H new ATOM 760 N ALA A 51 7.972 -2.198 -3.348 1.00 1.94 N ATOM 761 CA ALA A 51 9.422 -2.310 -3.490 1.00 2.89 C ATOM 762 C ALA A 51 10.118 -1.335 -2.522 1.00 3.13 C ATOM 763 O ALA A 51 9.702 -0.185 -2.395 1.00 2.90 O ATOM 764 CB ALA A 51 9.799 -2.050 -4.953 1.00 3.23 C ATOM 0 H ALA A 51 7.657 -1.234 -3.237 1.00 1.94 H new ATOM 0 HA ALA A 51 9.758 -3.314 -3.229 1.00 2.89 H new ATOM 0 HB1 ALA A 51 10.880 -2.131 -5.070 1.00 3.23 H new ATOM 0 HB2 ALA A 51 9.309 -2.785 -5.591 1.00 3.23 H new ATOM 0 HB3 ALA A 51 9.477 -1.049 -5.239 1.00 3.23 H new ATOM 770 N GLY A 52 11.163 -1.787 -1.827 1.00 4.62 N ATOM 771 CA GLY A 52 11.856 -1.019 -0.795 1.00 5.68 C ATOM 772 C GLY A 52 12.805 0.057 -1.329 1.00 5.18 C ATOM 773 O GLY A 52 13.195 0.049 -2.502 1.00 5.03 O ATOM 0 H GLY A 52 11.558 -2.716 -1.970 1.00 4.62 H new ATOM 0 HA2 GLY A 52 11.113 -0.544 -0.154 1.00 5.68 H new ATOM 0 HA3 GLY A 52 12.424 -1.707 -0.169 1.00 5.68 H new ATOM 777 N LYS A 53 13.216 0.966 -0.441 1.00 5.27 N ATOM 778 CA LYS A 53 14.232 2.001 -0.679 1.00 5.08 C ATOM 779 C LYS A 53 15.637 1.431 -0.398 1.00 5.62 C ATOM 780 O LYS A 53 16.021 1.271 0.765 1.00 6.37 O ATOM 781 CB LYS A 53 13.895 3.235 0.192 1.00 5.14 C ATOM 782 CG LYS A 53 13.124 4.352 -0.528 1.00 4.91 C ATOM 783 CD LYS A 53 11.703 3.959 -0.952 1.00 5.07 C ATOM 784 CE LYS A 53 10.983 5.176 -1.546 1.00 5.31 C ATOM 785 NZ LYS A 53 10.200 5.946 -0.557 1.00 6.67 N ATOM 0 H LYS A 53 12.835 1.005 0.504 1.00 5.27 H new ATOM 0 HA LYS A 53 14.230 2.319 -1.722 1.00 5.08 H new ATOM 0 HB2 LYS A 53 13.309 2.905 1.050 1.00 5.14 H new ATOM 0 HB3 LYS A 53 14.825 3.650 0.582 1.00 5.14 H new ATOM 0 HG2 LYS A 53 13.069 5.221 0.127 1.00 4.91 H new ATOM 0 HG3 LYS A 53 13.685 4.654 -1.412 1.00 4.91 H new ATOM 0 HD2 LYS A 53 11.742 3.154 -1.686 1.00 5.07 H new ATOM 0 HD3 LYS A 53 11.149 3.581 -0.093 1.00 5.07 H new ATOM 0 HE2 LYS A 53 11.720 5.835 -2.004 1.00 5.31 H new ATOM 0 HE3 LYS A 53 10.317 4.840 -2.341 1.00 5.31 H new ATOM 0 HZ1 LYS A 53 10.041 6.910 -0.914 1.00 6.67 H new ATOM 0 HZ2 LYS A 53 9.284 5.480 -0.401 1.00 6.67 H new ATOM 0 HZ3 LYS A 53 10.723 5.991 0.341 1.00 6.67 H new ATOM 799 N ALA A 54 16.390 1.154 -1.466 1.00 5.63 N ATOM 800 CA ALA A 54 17.774 0.631 -1.505 1.00 6.36 C ATOM 801 C ALA A 54 18.079 -0.538 -0.542 1.00 7.51 C ATOM 802 O ALA A 54 17.458 -1.618 -0.700 1.00 7.75 O ATOM 803 CB ALA A 54 18.757 1.811 -1.410 1.00 7.19 C ATOM 0 H ALA A 54 16.025 1.299 -2.407 1.00 5.63 H new ATOM 0 HA ALA A 54 17.908 0.139 -2.468 1.00 6.36 H new ATOM 0 HB1 ALA A 54 19.780 1.436 -1.438 1.00 7.19 H new ATOM 0 HB2 ALA A 54 18.596 2.487 -2.249 1.00 7.19 H new ATOM 0 HB3 ALA A 54 18.593 2.347 -0.475 1.00 7.19 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 1.022 1.273 -2.213 1.00 0.22 FE HETATM 811 FE2 SF4 A 101 3.407 0.128 -1.445 1.00 0.32 FE HETATM 812 FE3 SF4 A 101 1.308 0.287 0.077 1.00 0.25 FE HETATM 813 FE4 SF4 A 101 1.282 -1.368 -1.675 1.00 0.42 FE HETATM 814 S1 SF4 A 101 2.731 -1.425 0.032 1.00 0.35 S HETATM 815 S2 SF4 A 101 -0.450 -0.073 -1.108 1.00 0.44 S HETATM 816 S3 SF4 A 101 2.363 -0.240 -3.328 1.00 0.37 S HETATM 817 S4 SF4 A 101 2.431 2.083 -0.768 1.00 0.36 S