USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 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 5 THR OG1 : rot 180:sc= -0.461 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0209 USER MOD Single : A 12 GLN : amide:sc= -0.187 X(o=-0.19,f=-0.64) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 164:sc=-0.00846 (180deg=-0.138) USER MOD Single : A 20 THR OG1 : rot 99:sc= -0.271 USER MOD Single : A 21 THR OG1 : rot 61:sc= 0.155 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0344 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 33:sc= 0.107 USER MOD Single : A 29 SER OG : rot 180:sc= -0.58 USER MOD Single : A 30 HIS : no HD1:sc= -2.51 X(o=-2.5,f=-2.2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -9.240 10.553 -0.711 1.00 0.00 N ATOM 43 CA CYS A 4 -8.790 9.636 -1.751 1.00 0.00 C ATOM 44 C CYS A 4 -7.529 8.891 -1.310 1.00 0.00 C ATOM 45 O CYS A 4 -7.262 7.780 -1.767 1.00 0.00 O ATOM 46 CB CYS A 4 -8.558 10.403 -3.066 1.00 0.00 C ATOM 47 SG CYS A 4 -6.812 10.602 -3.564 1.00 0.00 S ATOM 0 HA CYS A 4 -9.566 8.890 -1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.089 9.887 -3.866 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.006 11.392 -2.973 1.00 0.00 H new ATOM 52 N THR A 5 -6.760 9.510 -0.417 1.00 0.00 N ATOM 53 CA THR A 5 -5.532 8.903 0.086 1.00 0.00 C ATOM 54 C THR A 5 -4.495 8.769 -1.024 1.00 0.00 C ATOM 55 O THR A 5 -4.617 7.914 -1.902 1.00 0.00 O ATOM 56 CB THR A 5 -5.825 7.530 0.696 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.192 7.421 1.050 1.00 0.00 O ATOM 58 CG2 THR A 5 -5.005 7.238 1.934 1.00 0.00 C ATOM 0 H THR A 5 -6.966 10.430 -0.028 1.00 0.00 H new ATOM 0 HA THR A 5 -5.127 9.556 0.859 1.00 0.00 H new ATOM 0 HB THR A 5 -5.558 6.808 -0.075 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.360 6.536 1.436 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.262 6.250 2.316 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.945 7.266 1.683 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.217 7.988 2.696 1.00 0.00 H new ATOM 66 N THR A 6 -3.473 9.618 -0.979 1.00 0.00 N ATOM 67 CA THR A 6 -2.413 9.594 -1.980 1.00 0.00 C ATOM 68 C THR A 6 -1.134 8.998 -1.401 1.00 0.00 C ATOM 69 O THR A 6 -0.843 9.161 -0.216 1.00 0.00 O ATOM 70 CB THR A 6 -2.142 11.007 -2.500 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.424 11.971 -1.502 1.00 0.00 O ATOM 72 CG2 THR A 6 -2.958 11.360 -3.725 1.00 0.00 C ATOM 0 H THR A 6 -3.357 10.331 -0.259 1.00 0.00 H new ATOM 0 HA THR A 6 -2.742 8.967 -2.809 1.00 0.00 H new ATOM 0 HB THR A 6 -1.086 11.018 -2.771 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.243 12.868 -1.853 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.718 12.375 -4.042 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.725 10.663 -4.530 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.020 11.296 -3.486 1.00 0.00 H new ATOM 80 N GLY A 7 -0.374 8.305 -2.244 1.00 0.00 N ATOM 81 CA GLY A 7 0.862 7.694 -1.794 1.00 0.00 C ATOM 82 C GLY A 7 1.231 6.461 -2.599 1.00 0.00 C ATOM 83 O GLY A 7 0.835 6.334 -3.758 1.00 0.00 O ATOM 0 H GLY A 7 -0.592 8.156 -3.229 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.669 8.423 -1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.767 7.422 -0.743 1.00 0.00 H new ATOM 87 N PRO A 8 1.999 5.529 -2.008 1.00 0.00 N ATOM 88 CA PRO A 8 2.421 4.303 -2.689 1.00 0.00 C ATOM 89 C PRO A 8 1.313 3.256 -2.760 1.00 0.00 C ATOM 90 O PRO A 8 1.088 2.648 -3.806 1.00 0.00 O ATOM 91 CB PRO A 8 3.572 3.804 -1.817 1.00 0.00 C ATOM 92 CG PRO A 8 3.249 4.296 -0.449 1.00 0.00 C ATOM 93 CD PRO A 8 2.522 5.604 -0.629 1.00 0.00 C ATOM 0 HA PRO A 8 2.695 4.487 -3.728 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.644 2.717 -1.840 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.529 4.194 -2.163 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.629 3.577 0.086 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.157 4.434 0.139 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.718 5.718 0.098 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.191 6.455 -0.501 1.00 0.00 H new ATOM 101 N CYS A 9 0.626 3.046 -1.641 1.00 0.00 N ATOM 102 CA CYS A 9 -0.453 2.066 -1.581 1.00 0.00 C ATOM 103 C CYS A 9 -1.809 2.723 -1.827 1.00 0.00 C ATOM 104 O CYS A 9 -2.724 2.612 -1.011 1.00 0.00 O ATOM 105 CB CYS A 9 -0.452 1.360 -0.224 1.00 0.00 C ATOM 106 SG CYS A 9 -1.056 -0.357 -0.278 1.00 0.00 S ATOM 0 H CYS A 9 0.797 3.540 -0.765 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.283 1.331 -2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.562 1.364 0.175 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.070 1.929 0.470 1.00 0.00 H new ATOM 111 N CYS A 10 -1.930 3.407 -2.960 1.00 0.00 N ATOM 112 CA CYS A 10 -3.174 4.081 -3.317 1.00 0.00 C ATOM 113 C CYS A 10 -3.502 3.876 -4.792 1.00 0.00 C ATOM 114 O CYS A 10 -2.836 4.427 -5.668 1.00 0.00 O ATOM 115 CB CYS A 10 -3.079 5.579 -3.016 1.00 0.00 C ATOM 116 SG CYS A 10 -2.132 5.986 -1.514 1.00 0.00 S ATOM 0 H CYS A 10 -1.183 3.509 -3.647 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.972 3.645 -2.717 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.619 6.080 -3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.087 5.982 -2.916 1.00 0.00 H new ATOM 121 N ARG A 11 -4.537 3.086 -5.060 1.00 0.00 N ATOM 122 CA ARG A 11 -4.955 2.819 -6.431 1.00 0.00 C ATOM 123 C ARG A 11 -5.643 4.042 -7.027 1.00 0.00 C ATOM 124 O ARG A 11 -6.823 4.285 -6.778 1.00 0.00 O ATOM 125 CB ARG A 11 -5.898 1.615 -6.475 1.00 0.00 C ATOM 126 CG ARG A 11 -6.074 1.031 -7.867 1.00 0.00 C ATOM 127 CD ARG A 11 -7.022 -0.157 -7.857 1.00 0.00 C ATOM 128 NE ARG A 11 -6.937 -0.936 -9.090 1.00 0.00 N ATOM 129 CZ ARG A 11 -7.423 -0.527 -10.260 1.00 0.00 C ATOM 130 NH1 ARG A 11 -8.028 0.649 -10.360 1.00 0.00 N ATOM 131 NH2 ARG A 11 -7.303 -1.298 -11.332 1.00 0.00 N ATOM 0 H ARG A 11 -5.100 2.621 -4.348 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.068 2.594 -7.023 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.516 0.840 -5.811 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.873 1.913 -6.089 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.458 1.799 -8.539 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.105 0.721 -8.258 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.791 -0.798 -7.006 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.044 0.196 -7.721 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.479 -1.846 -9.052 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.123 1.245 -9.538 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.398 0.957 -11.259 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.839 -2.203 -11.260 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.675 -0.986 -12.229 1.00 0.00 H new ATOM 145 N GLN A 12 -4.894 4.815 -7.810 1.00 0.00 N ATOM 146 CA GLN A 12 -5.429 6.021 -8.436 1.00 0.00 C ATOM 147 C GLN A 12 -5.663 7.108 -7.393 1.00 0.00 C ATOM 148 O GLN A 12 -5.007 8.149 -7.405 1.00 0.00 O ATOM 149 CB GLN A 12 -6.735 5.713 -9.174 1.00 0.00 C ATOM 150 CG GLN A 12 -6.682 4.436 -9.996 1.00 0.00 C ATOM 151 CD GLN A 12 -7.624 4.468 -11.184 1.00 0.00 C ATOM 152 OE1 GLN A 12 -8.489 3.604 -11.328 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.459 5.468 -12.043 1.00 0.00 N ATOM 0 H GLN A 12 -3.915 4.628 -8.026 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.696 6.381 -9.158 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.543 5.634 -8.447 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.977 6.548 -9.831 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.663 4.278 -10.349 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.934 3.588 -9.360 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.729 6.162 -11.884 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.063 5.542 -12.862 1.00 0.00 H new ATOM 162 N CYS A 13 -6.600 6.851 -6.491 1.00 0.00 N ATOM 163 CA CYS A 13 -6.926 7.795 -5.431 1.00 0.00 C ATOM 164 C CYS A 13 -7.773 7.122 -4.354 1.00 0.00 C ATOM 165 O CYS A 13 -8.740 7.698 -3.856 1.00 0.00 O ATOM 166 CB CYS A 13 -7.662 9.009 -6.006 1.00 0.00 C ATOM 167 SG CYS A 13 -6.889 10.608 -5.593 1.00 0.00 S ATOM 0 H CYS A 13 -7.150 5.992 -6.472 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.996 8.135 -4.975 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.712 8.911 -7.090 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.688 9.007 -5.638 1.00 0.00 H new ATOM 172 N LYS A 14 -7.400 5.897 -4.000 1.00 0.00 N ATOM 173 CA LYS A 14 -8.121 5.141 -2.983 1.00 0.00 C ATOM 174 C LYS A 14 -7.216 4.093 -2.344 1.00 0.00 C ATOM 175 O LYS A 14 -6.222 3.673 -2.936 1.00 0.00 O ATOM 176 CB LYS A 14 -9.350 4.466 -3.594 1.00 0.00 C ATOM 177 CG LYS A 14 -10.535 4.385 -2.645 1.00 0.00 C ATOM 178 CD LYS A 14 -11.851 4.310 -3.402 1.00 0.00 C ATOM 179 CE LYS A 14 -12.024 2.965 -4.088 1.00 0.00 C ATOM 180 NZ LYS A 14 -12.687 3.098 -5.414 1.00 0.00 N ATOM 0 H LYS A 14 -6.602 5.406 -4.403 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.446 5.837 -2.209 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.648 5.014 -4.488 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.080 3.459 -3.912 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.431 3.508 -2.006 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.539 5.257 -1.991 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.678 4.477 -2.712 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.890 5.106 -4.145 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.049 2.495 -4.215 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.615 2.306 -3.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.786 2.158 -5.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.628 3.523 -5.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.111 3.706 -6.031 1.00 0.00 H new ATOM 194 N LEU A 15 -7.566 3.675 -1.132 1.00 0.00 N ATOM 195 CA LEU A 15 -6.783 2.676 -0.413 1.00 0.00 C ATOM 196 C LEU A 15 -6.714 1.370 -1.199 1.00 0.00 C ATOM 197 O LEU A 15 -7.738 0.745 -1.475 1.00 0.00 O ATOM 198 CB LEU A 15 -7.387 2.424 0.971 1.00 0.00 C ATOM 199 CG LEU A 15 -6.377 2.380 2.119 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.492 1.149 2.004 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.533 3.646 2.133 1.00 0.00 C ATOM 0 H LEU A 15 -8.386 4.012 -0.627 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.770 3.060 -0.294 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.118 3.205 1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.929 1.479 0.948 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.925 2.321 3.059 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.780 1.135 2.829 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.110 0.252 2.042 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.951 1.177 1.058 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.820 3.599 2.956 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.994 3.734 1.190 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.180 4.513 2.263 1.00 0.00 H new ATOM 213 N LYS A 16 -5.500 0.964 -1.556 1.00 0.00 N ATOM 214 CA LYS A 16 -5.296 -0.268 -2.310 1.00 0.00 C ATOM 215 C LYS A 16 -5.840 -1.472 -1.543 1.00 0.00 C ATOM 216 O LYS A 16 -6.010 -1.417 -0.326 1.00 0.00 O ATOM 217 CB LYS A 16 -3.810 -0.468 -2.609 1.00 0.00 C ATOM 218 CG LYS A 16 -3.360 0.169 -3.914 1.00 0.00 C ATOM 219 CD LYS A 16 -3.273 -0.856 -5.034 1.00 0.00 C ATOM 220 CE LYS A 16 -2.253 -0.447 -6.084 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.856 -0.600 -5.592 1.00 0.00 N ATOM 0 H LYS A 16 -4.642 1.470 -1.335 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.840 -0.183 -3.251 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.224 -0.051 -1.790 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.595 -1.536 -2.643 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.058 0.958 -4.195 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.387 0.640 -3.774 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.001 -1.827 -4.620 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.251 -0.971 -5.501 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.391 -1.053 -6.979 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.425 0.590 -6.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.199 -0.577 -6.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.631 0.178 -4.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.761 -1.508 -5.094 1.00 0.00 H new ATOM 235 N PRO A 17 -6.120 -2.580 -2.251 1.00 0.00 N ATOM 236 CA PRO A 17 -6.647 -3.801 -1.630 1.00 0.00 C ATOM 237 C PRO A 17 -5.642 -4.451 -0.686 1.00 0.00 C ATOM 238 O PRO A 17 -4.436 -4.431 -0.937 1.00 0.00 O ATOM 239 CB PRO A 17 -6.931 -4.720 -2.822 1.00 0.00 C ATOM 240 CG PRO A 17 -6.053 -4.215 -3.914 1.00 0.00 C ATOM 241 CD PRO A 17 -5.947 -2.731 -3.706 1.00 0.00 C ATOM 0 HA PRO A 17 -7.525 -3.596 -1.017 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.705 -5.759 -2.582 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.982 -4.680 -3.110 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.071 -4.686 -3.874 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.476 -4.443 -4.892 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.983 -2.346 -4.039 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.714 -2.191 -4.261 1.00 0.00 H new ATOM 249 N ALA A 18 -6.146 -5.028 0.400 1.00 0.00 N ATOM 250 CA ALA A 18 -5.293 -5.685 1.382 1.00 0.00 C ATOM 251 C ALA A 18 -4.506 -6.827 0.748 1.00 0.00 C ATOM 252 O ALA A 18 -4.897 -7.363 -0.289 1.00 0.00 O ATOM 253 CB ALA A 18 -6.128 -6.200 2.545 1.00 0.00 C ATOM 0 H ALA A 18 -7.141 -5.054 0.622 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.580 -4.951 1.757 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.478 -6.689 3.271 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.642 -5.365 3.022 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.863 -6.916 2.176 1.00 0.00 H new ATOM 259 N GLY A 19 -3.394 -7.193 1.376 1.00 0.00 N ATOM 260 CA GLY A 19 -2.569 -8.268 0.858 1.00 0.00 C ATOM 261 C GLY A 19 -1.947 -7.929 -0.483 1.00 0.00 C ATOM 262 O GLY A 19 -1.580 -8.821 -1.247 1.00 0.00 O ATOM 0 H GLY A 19 -3.049 -6.764 2.235 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.779 -8.493 1.575 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.174 -9.169 0.757 1.00 0.00 H new ATOM 266 N THR A 20 -1.827 -6.636 -0.770 1.00 0.00 N ATOM 267 CA THR A 20 -1.244 -6.182 -2.027 1.00 0.00 C ATOM 268 C THR A 20 0.061 -5.432 -1.780 1.00 0.00 C ATOM 269 O THR A 20 0.113 -4.509 -0.968 1.00 0.00 O ATOM 270 CB THR A 20 -2.231 -5.282 -2.774 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.451 -5.963 -3.007 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.710 -4.802 -4.111 1.00 0.00 C ATOM 0 H THR A 20 -2.126 -5.885 -0.148 1.00 0.00 H new ATOM 0 HA THR A 20 -1.028 -7.058 -2.638 1.00 0.00 H new ATOM 0 HB THR A 20 -2.378 -4.416 -2.129 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.106 -5.702 -2.327 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.459 -4.169 -4.587 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.794 -4.230 -3.961 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.501 -5.660 -4.750 1.00 0.00 H new ATOM 280 N THR A 21 1.112 -5.836 -2.485 1.00 0.00 N ATOM 281 CA THR A 21 2.418 -5.202 -2.340 1.00 0.00 C ATOM 282 C THR A 21 2.343 -3.718 -2.686 1.00 0.00 C ATOM 283 O THR A 21 1.604 -3.316 -3.585 1.00 0.00 O ATOM 284 CB THR A 21 3.451 -5.898 -3.232 1.00 0.00 C ATOM 285 OG1 THR A 21 2.821 -6.798 -4.126 1.00 0.00 O ATOM 286 CG2 THR A 21 4.485 -6.677 -2.449 1.00 0.00 C ATOM 0 H THR A 21 1.086 -6.599 -3.162 1.00 0.00 H new ATOM 0 HA THR A 21 2.727 -5.298 -1.299 1.00 0.00 H new ATOM 0 HB THR A 21 3.953 -5.096 -3.772 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.203 -6.305 -4.705 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.187 -7.146 -3.139 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.025 -6.001 -1.786 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.989 -7.447 -1.857 1.00 0.00 H new ATOM 294 N CYS A 22 3.113 -2.909 -1.966 1.00 0.00 N ATOM 295 CA CYS A 22 3.134 -1.469 -2.196 1.00 0.00 C ATOM 296 C CYS A 22 4.557 -0.975 -2.440 1.00 0.00 C ATOM 297 O CYS A 22 4.799 -0.169 -3.338 1.00 0.00 O ATOM 298 CB CYS A 22 2.523 -0.732 -1.004 1.00 0.00 C ATOM 299 SG CYS A 22 3.255 -1.180 0.602 1.00 0.00 S ATOM 0 H CYS A 22 3.731 -3.226 -1.219 1.00 0.00 H new ATOM 0 HA CYS A 22 2.540 -1.261 -3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.637 0.341 -1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.453 -0.937 -0.973 1.00 0.00 H new ATOM 304 N TRP A 23 5.495 -1.465 -1.635 1.00 0.00 N ATOM 305 CA TRP A 23 6.894 -1.073 -1.765 1.00 0.00 C ATOM 306 C TRP A 23 7.754 -2.258 -2.192 1.00 0.00 C ATOM 307 O TRP A 23 8.351 -2.937 -1.357 1.00 0.00 O ATOM 308 CB TRP A 23 7.411 -0.503 -0.443 1.00 0.00 C ATOM 309 CG TRP A 23 8.758 0.142 -0.560 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.138 1.084 -1.472 1.00 0.00 C ATOM 311 CD2 TRP A 23 9.903 -0.107 0.262 1.00 0.00 C ATOM 312 NE1 TRP A 23 10.451 1.436 -1.267 1.00 0.00 N ATOM 313 CE2 TRP A 23 10.942 0.719 -0.208 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.151 -0.948 1.351 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.208 0.727 0.374 1.00 0.00 C ATOM 316 CZ3 TRP A 23 11.408 -0.938 1.927 1.00 0.00 C ATOM 317 CH2 TRP A 23 12.422 -0.106 1.438 1.00 0.00 C ATOM 0 H TRP A 23 5.312 -2.133 -0.887 1.00 0.00 H new ATOM 0 HA TRP A 23 6.959 -0.304 -2.535 1.00 0.00 H new ATOM 0 HB2 TRP A 23 6.697 0.230 -0.068 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.463 -1.304 0.294 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.500 1.493 -2.242 1.00 0.00 H new ATOM 0 HE1 TRP A 23 10.974 2.120 -1.814 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.375 -1.594 1.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 12.992 1.368 -0.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 11.611 -1.583 2.769 1.00 0.00 H new ATOM 0 HH2 TRP A 23 13.393 -0.122 1.910 1.00 0.00 H new ATOM 328 N ARG A 24 7.812 -2.501 -3.498 1.00 0.00 N ATOM 329 CA ARG A 24 8.599 -3.604 -4.036 1.00 0.00 C ATOM 330 C ARG A 24 10.088 -3.375 -3.800 1.00 0.00 C ATOM 331 O ARG A 24 10.510 -2.271 -3.459 1.00 0.00 O ATOM 332 CB ARG A 24 8.326 -3.771 -5.532 1.00 0.00 C ATOM 333 CG ARG A 24 7.175 -4.714 -5.839 1.00 0.00 C ATOM 334 CD ARG A 24 5.830 -4.028 -5.659 1.00 0.00 C ATOM 335 NE ARG A 24 5.467 -3.222 -6.822 1.00 0.00 N ATOM 336 CZ ARG A 24 4.505 -2.302 -6.815 1.00 0.00 C ATOM 337 NH1 ARG A 24 3.809 -2.067 -5.709 1.00 0.00 N ATOM 338 NH2 ARG A 24 4.239 -1.613 -7.917 1.00 0.00 N ATOM 0 H ARG A 24 7.323 -1.949 -4.203 1.00 0.00 H new ATOM 0 HA ARG A 24 8.304 -4.516 -3.517 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.110 -2.794 -5.965 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.228 -4.142 -6.018 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.265 -5.078 -6.862 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.231 -5.584 -5.185 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.060 -4.780 -5.484 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.862 -3.393 -4.774 1.00 0.00 H new ATOM 0 HE ARG A 24 5.981 -3.373 -7.690 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.010 -2.593 -4.858 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.073 -1.361 -5.710 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.772 -1.788 -8.769 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.502 -0.908 -7.912 1.00 0.00 H new ATOM 352 N THR A 25 10.880 -4.427 -3.985 1.00 0.00 N ATOM 353 CA THR A 25 12.323 -4.340 -3.793 1.00 0.00 C ATOM 354 C THR A 25 13.038 -5.477 -4.516 1.00 0.00 C ATOM 355 O THR A 25 12.408 -6.283 -5.202 1.00 0.00 O ATOM 356 CB THR A 25 12.663 -4.376 -2.302 1.00 0.00 C ATOM 357 OG1 THR A 25 11.556 -3.955 -1.525 1.00 0.00 O ATOM 358 CG2 THR A 25 13.840 -3.498 -1.936 1.00 0.00 C ATOM 0 H THR A 25 10.547 -5.349 -4.267 1.00 0.00 H new ATOM 0 HA THR A 25 12.664 -3.394 -4.214 1.00 0.00 H new ATOM 0 HB THR A 25 12.923 -5.413 -2.090 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.793 -3.986 -0.575 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.028 -3.569 -0.865 1.00 0.00 H new ATOM 0 HG22 THR A 25 14.724 -3.828 -2.482 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.617 -2.463 -2.197 1.00 0.00 H new ATOM 366 N SER A 26 14.356 -5.535 -4.359 1.00 0.00 N ATOM 367 CA SER A 26 15.157 -6.573 -4.998 1.00 0.00 C ATOM 368 C SER A 26 14.974 -7.913 -4.292 1.00 0.00 C ATOM 369 O SER A 26 15.048 -8.971 -4.917 1.00 0.00 O ATOM 370 CB SER A 26 16.635 -6.181 -4.995 1.00 0.00 C ATOM 371 OG SER A 26 16.979 -5.478 -6.177 1.00 0.00 O ATOM 0 H SER A 26 14.892 -4.876 -3.795 1.00 0.00 H new ATOM 0 HA SER A 26 14.817 -6.675 -6.029 1.00 0.00 H new ATOM 0 HB2 SER A 26 16.848 -5.561 -4.124 1.00 0.00 H new ATOM 0 HB3 SER A 26 17.252 -7.076 -4.908 1.00 0.00 H new ATOM 0 HG SER A 26 17.929 -5.237 -6.150 1.00 0.00 H new ATOM 377 N VAL A 27 14.734 -7.860 -2.986 1.00 0.00 N ATOM 378 CA VAL A 27 14.541 -9.069 -2.195 1.00 0.00 C ATOM 379 C VAL A 27 13.808 -8.760 -0.891 1.00 0.00 C ATOM 380 O VAL A 27 14.243 -9.160 0.190 1.00 0.00 O ATOM 381 CB VAL A 27 15.886 -9.752 -1.876 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.769 -8.837 -1.040 1.00 0.00 C ATOM 383 CG2 VAL A 27 15.659 -11.082 -1.169 1.00 0.00 C ATOM 0 H VAL A 27 14.669 -6.993 -2.453 1.00 0.00 H new ATOM 0 HA VAL A 27 13.935 -9.749 -2.793 1.00 0.00 H new ATOM 0 HB VAL A 27 16.400 -9.951 -2.816 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.713 -9.338 -0.826 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.963 -7.917 -1.591 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.264 -8.600 -0.104 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.620 -11.548 -0.953 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.121 -10.911 -0.237 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.073 -11.740 -1.811 1.00 0.00 H new ATOM 393 N SER A 28 12.694 -8.044 -1.001 1.00 0.00 N ATOM 394 CA SER A 28 11.901 -7.680 0.168 1.00 0.00 C ATOM 395 C SER A 28 10.430 -7.523 -0.201 1.00 0.00 C ATOM 396 O SER A 28 9.616 -8.409 0.058 1.00 0.00 O ATOM 397 CB SER A 28 12.429 -6.383 0.785 1.00 0.00 C ATOM 398 OG SER A 28 13.380 -6.651 1.800 1.00 0.00 O ATOM 0 H SER A 28 12.320 -7.704 -1.887 1.00 0.00 H new ATOM 0 HA SER A 28 11.988 -8.482 0.901 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.884 -5.767 0.010 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.600 -5.811 1.201 1.00 0.00 H new ATOM 0 HG SER A 28 13.886 -7.458 1.569 1.00 0.00 H new ATOM 404 N SER A 29 10.098 -6.390 -0.806 1.00 0.00 N ATOM 405 CA SER A 29 8.726 -6.111 -1.212 1.00 0.00 C ATOM 406 C SER A 29 7.791 -6.110 -0.007 1.00 0.00 C ATOM 407 O SER A 29 7.530 -7.154 0.590 1.00 0.00 O ATOM 408 CB SER A 29 8.255 -7.145 -2.236 1.00 0.00 C ATOM 409 OG SER A 29 8.693 -6.808 -3.541 1.00 0.00 O ATOM 0 H SER A 29 10.761 -5.647 -1.027 1.00 0.00 H new ATOM 0 HA SER A 29 8.703 -5.121 -1.668 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.636 -8.130 -1.964 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.167 -7.208 -2.219 1.00 0.00 H new ATOM 0 HG SER A 29 8.380 -7.486 -4.176 1.00 0.00 H new ATOM 415 N HIS A 30 7.290 -4.930 0.346 1.00 0.00 N ATOM 416 CA HIS A 30 6.384 -4.793 1.480 1.00 0.00 C ATOM 417 C HIS A 30 4.937 -5.012 1.051 1.00 0.00 C ATOM 418 O HIS A 30 4.570 -4.739 -0.092 1.00 0.00 O ATOM 419 CB HIS A 30 6.536 -3.411 2.117 1.00 0.00 C ATOM 420 CG HIS A 30 7.834 -3.224 2.839 1.00 0.00 C ATOM 421 ND1 HIS A 30 8.090 -2.146 3.661 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.953 -3.986 2.861 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.310 -2.253 4.156 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.855 -3.360 3.687 1.00 0.00 N ATOM 0 H HIS A 30 7.496 -4.056 -0.137 1.00 0.00 H new ATOM 0 HA HIS A 30 6.645 -5.555 2.215 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.449 -2.651 1.341 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.715 -3.250 2.815 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.108 -4.913 2.329 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.782 -1.553 4.830 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.794 -3.696 3.903 1.00 0.00 H new ATOM 433 N TYR A 31 4.120 -5.506 1.975 1.00 0.00 N ATOM 434 CA TYR A 31 2.712 -5.761 1.693 1.00 0.00 C ATOM 435 C TYR A 31 1.821 -4.753 2.412 1.00 0.00 C ATOM 436 O TYR A 31 2.256 -4.084 3.349 1.00 0.00 O ATOM 437 CB TYR A 31 2.336 -7.183 2.115 1.00 0.00 C ATOM 438 CG TYR A 31 2.559 -8.215 1.032 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.582 -9.149 1.137 1.00 0.00 C ATOM 440 CD2 TYR A 31 1.746 -8.256 -0.094 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.789 -10.094 0.149 1.00 0.00 C ATOM 442 CE2 TYR A 31 1.946 -9.198 -1.085 1.00 0.00 C ATOM 443 CZ TYR A 31 2.969 -10.114 -0.959 1.00 0.00 C ATOM 444 OH TYR A 31 3.172 -11.053 -1.943 1.00 0.00 O ATOM 0 H TYR A 31 4.408 -5.738 2.926 1.00 0.00 H new ATOM 0 HA TYR A 31 2.557 -5.654 0.619 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.919 -7.459 2.993 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.287 -7.200 2.411 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.226 -9.137 2.004 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.944 -7.540 -0.196 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.589 -10.813 0.245 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.304 -9.217 -1.954 1.00 0.00 H new ATOM 0 HH TYR A 31 2.508 -10.931 -2.653 1.00 0.00 H new ATOM 454 N CYS A 32 0.574 -4.650 1.967 1.00 0.00 N ATOM 455 CA CYS A 32 -0.377 -3.723 2.570 1.00 0.00 C ATOM 456 C CYS A 32 -1.485 -4.477 3.298 1.00 0.00 C ATOM 457 O CYS A 32 -1.613 -5.694 3.165 1.00 0.00 O ATOM 458 CB CYS A 32 -0.981 -2.811 1.502 1.00 0.00 C ATOM 459 SG CYS A 32 -0.048 -1.271 1.227 1.00 0.00 S ATOM 0 H CYS A 32 0.198 -5.196 1.192 1.00 0.00 H new ATOM 0 HA CYS A 32 0.160 -3.113 3.296 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.041 -3.360 0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.002 -2.559 1.790 1.00 0.00 H new ATOM 464 N THR A 33 -2.284 -3.745 4.067 1.00 0.00 N ATOM 465 CA THR A 33 -3.383 -4.345 4.817 1.00 0.00 C ATOM 466 C THR A 33 -4.729 -3.770 4.380 1.00 0.00 C ATOM 467 O THR A 33 -5.732 -3.918 5.078 1.00 0.00 O ATOM 468 CB THR A 33 -3.186 -4.119 6.318 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.582 -2.809 6.684 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.755 -4.310 6.773 1.00 0.00 C ATOM 0 H THR A 33 -2.192 -2.736 4.188 1.00 0.00 H new ATOM 0 HA THR A 33 -3.384 -5.415 4.610 1.00 0.00 H new ATOM 0 HB THR A 33 -3.807 -4.871 6.805 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.450 -2.684 7.647 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.688 -4.134 7.847 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.436 -5.328 6.551 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.109 -3.605 6.249 1.00 0.00 H new ATOM 478 N GLY A 34 -4.748 -3.114 3.221 1.00 0.00 N ATOM 479 CA GLY A 34 -5.978 -2.530 2.717 1.00 0.00 C ATOM 480 C GLY A 34 -6.660 -1.634 3.734 1.00 0.00 C ATOM 481 O GLY A 34 -7.874 -1.433 3.678 1.00 0.00 O ATOM 0 H GLY A 34 -3.933 -2.977 2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.760 -1.953 1.819 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.661 -3.328 2.425 1.00 0.00 H new ATOM 485 N ARG A 35 -5.880 -1.095 4.665 1.00 0.00 N ATOM 486 CA ARG A 35 -6.418 -0.218 5.699 1.00 0.00 C ATOM 487 C ARG A 35 -5.846 1.191 5.575 1.00 0.00 C ATOM 488 O ARG A 35 -6.538 2.176 5.831 1.00 0.00 O ATOM 489 CB ARG A 35 -6.111 -0.784 7.087 1.00 0.00 C ATOM 490 CG ARG A 35 -7.001 -0.222 8.183 1.00 0.00 C ATOM 491 CD ARG A 35 -8.253 -1.063 8.371 1.00 0.00 C ATOM 492 NE ARG A 35 -9.389 -0.262 8.821 1.00 0.00 N ATOM 493 CZ ARG A 35 -9.509 0.228 10.052 1.00 0.00 C ATOM 494 NH1 ARG A 35 -8.567 0.001 10.959 1.00 0.00 N ATOM 495 NH2 ARG A 35 -10.575 0.946 10.379 1.00 0.00 N ATOM 0 H ARG A 35 -4.874 -1.250 4.725 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.498 -0.163 5.565 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.221 -1.868 7.061 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.070 -0.576 7.333 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.445 -0.181 9.120 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.283 0.801 7.935 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.505 -1.553 7.430 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.055 -1.851 9.098 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.134 -0.067 8.152 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.746 -0.552 10.714 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.664 0.379 11.901 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.303 1.123 9.687 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.667 1.322 11.323 1.00 0.00 H new ATOM 509 N SER A 36 -4.581 1.279 5.182 1.00 0.00 N ATOM 510 CA SER A 36 -3.918 2.569 5.026 1.00 0.00 C ATOM 511 C SER A 36 -3.037 2.585 3.781 1.00 0.00 C ATOM 512 O SER A 36 -2.556 1.545 3.333 1.00 0.00 O ATOM 513 CB SER A 36 -3.076 2.884 6.264 1.00 0.00 C ATOM 514 OG SER A 36 -3.822 3.627 7.213 1.00 0.00 O ATOM 0 H SER A 36 -3.994 0.474 4.966 1.00 0.00 H new ATOM 0 HA SER A 36 -4.688 3.332 4.912 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.728 1.956 6.717 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.190 3.448 5.971 1.00 0.00 H new ATOM 0 HG SER A 36 -3.262 3.814 7.995 1.00 0.00 H new ATOM 520 N CYS A 37 -2.829 3.776 3.229 1.00 0.00 N ATOM 521 CA CYS A 37 -2.004 3.936 2.037 1.00 0.00 C ATOM 522 C CYS A 37 -0.527 3.723 2.362 1.00 0.00 C ATOM 523 O CYS A 37 0.267 3.381 1.486 1.00 0.00 O ATOM 524 CB CYS A 37 -2.211 5.328 1.438 1.00 0.00 C ATOM 525 SG CYS A 37 -3.327 5.357 0.000 1.00 0.00 S ATOM 0 H CYS A 37 -3.221 4.646 3.589 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.307 3.183 1.310 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.610 5.988 2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.243 5.733 1.142 1.00 0.00 H new ATOM 530 N GLU A 38 -0.166 3.932 3.624 1.00 0.00 N ATOM 531 CA GLU A 38 1.216 3.766 4.060 1.00 0.00 C ATOM 532 C GLU A 38 1.551 2.294 4.278 1.00 0.00 C ATOM 533 O GLU A 38 0.664 1.472 4.508 1.00 0.00 O ATOM 534 CB GLU A 38 1.462 4.552 5.350 1.00 0.00 C ATOM 535 CG GLU A 38 2.849 5.168 5.431 1.00 0.00 C ATOM 536 CD GLU A 38 3.874 4.221 6.025 1.00 0.00 C ATOM 537 OE1 GLU A 38 3.647 3.732 7.152 1.00 0.00 O ATOM 538 OE2 GLU A 38 4.902 3.968 5.363 1.00 0.00 O ATOM 0 H GLU A 38 -0.810 4.216 4.362 1.00 0.00 H new ATOM 0 HA GLU A 38 1.865 4.152 3.274 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.717 5.343 5.431 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.317 3.889 6.203 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.170 5.465 4.432 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.805 6.075 6.034 1.00 0.00 H new ATOM 545 N CYS A 39 2.838 1.971 4.204 1.00 0.00 N ATOM 546 CA CYS A 39 3.298 0.599 4.394 1.00 0.00 C ATOM 547 C CYS A 39 4.133 0.483 5.668 1.00 0.00 C ATOM 548 O CYS A 39 5.334 0.756 5.657 1.00 0.00 O ATOM 549 CB CYS A 39 4.121 0.145 3.187 1.00 0.00 C ATOM 550 SG CYS A 39 3.394 0.594 1.578 1.00 0.00 S ATOM 0 H CYS A 39 3.583 2.642 4.013 1.00 0.00 H new ATOM 0 HA CYS A 39 2.424 -0.045 4.491 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.118 0.580 3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.241 -0.937 3.230 1.00 0.00 H new ATOM 555 N PRO A 40 3.508 0.080 6.790 1.00 0.00 N ATOM 556 CA PRO A 40 4.206 -0.062 8.073 1.00 0.00 C ATOM 557 C PRO A 40 5.215 -1.204 8.068 1.00 0.00 C ATOM 558 O PRO A 40 5.049 -2.199 8.775 1.00 0.00 O ATOM 559 CB PRO A 40 3.076 -0.344 9.067 1.00 0.00 C ATOM 560 CG PRO A 40 1.980 -0.925 8.243 1.00 0.00 C ATOM 561 CD PRO A 40 2.078 -0.261 6.898 1.00 0.00 C ATOM 0 HA PRO A 40 4.791 0.825 8.315 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.397 -1.038 9.844 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.753 0.569 9.568 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.090 -2.006 8.154 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.008 -0.740 8.700 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.762 -0.928 6.096 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.448 0.626 6.841 1.00 0.00 H new ATOM 569 N SER A 41 6.266 -1.047 7.269 1.00 0.00 N ATOM 570 CA SER A 41 7.321 -2.054 7.164 1.00 0.00 C ATOM 571 C SER A 41 6.746 -3.467 7.080 1.00 0.00 C ATOM 572 O SER A 41 7.365 -4.426 7.539 1.00 0.00 O ATOM 573 CB SER A 41 8.270 -1.951 8.359 1.00 0.00 C ATOM 574 OG SER A 41 9.597 -2.283 7.989 1.00 0.00 O ATOM 0 H SER A 41 6.412 -0.227 6.680 1.00 0.00 H new ATOM 0 HA SER A 41 7.871 -1.859 6.244 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.244 -0.938 8.761 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.933 -2.618 9.153 1.00 0.00 H new ATOM 0 HG SER A 41 10.183 -2.208 8.771 1.00 0.00 H new ATOM 580 N TYR A 42 5.559 -3.587 6.494 1.00 0.00 N ATOM 581 CA TYR A 42 4.906 -4.884 6.354 1.00 0.00 C ATOM 582 C TYR A 42 5.774 -5.846 5.543 1.00 0.00 C ATOM 583 O TYR A 42 5.951 -5.665 4.338 1.00 0.00 O ATOM 584 CB TYR A 42 3.540 -4.719 5.684 1.00 0.00 C ATOM 585 CG TYR A 42 2.391 -5.247 6.513 1.00 0.00 C ATOM 586 CD1 TYR A 42 2.104 -4.707 7.761 1.00 0.00 C ATOM 587 CD2 TYR A 42 1.594 -6.285 6.048 1.00 0.00 C ATOM 588 CE1 TYR A 42 1.055 -5.187 8.522 1.00 0.00 C ATOM 589 CE2 TYR A 42 0.542 -6.771 6.803 1.00 0.00 C ATOM 590 CZ TYR A 42 0.278 -6.218 8.039 1.00 0.00 C ATOM 591 OH TYR A 42 -0.768 -6.699 8.793 1.00 0.00 O ATOM 0 H TYR A 42 5.031 -2.804 6.109 1.00 0.00 H new ATOM 0 HA TYR A 42 4.766 -5.304 7.350 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.372 -3.662 5.477 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.551 -5.235 4.724 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.711 -3.899 8.142 1.00 0.00 H new ATOM 0 HD2 TYR A 42 1.799 -6.720 5.081 1.00 0.00 H new ATOM 0 HE1 TYR A 42 0.845 -4.757 9.490 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.069 -7.578 6.427 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.215 -7.424 8.308 1.00 0.00 H new ATOM 601 N PRO A 43 6.329 -6.888 6.191 1.00 0.00 N ATOM 602 CA PRO A 43 7.179 -7.873 5.513 1.00 0.00 C ATOM 603 C PRO A 43 6.508 -8.463 4.277 1.00 0.00 C ATOM 604 O PRO A 43 5.407 -8.058 3.903 1.00 0.00 O ATOM 605 CB PRO A 43 7.388 -8.956 6.575 1.00 0.00 C ATOM 606 CG PRO A 43 7.207 -8.251 7.874 1.00 0.00 C ATOM 607 CD PRO A 43 6.174 -7.188 7.627 1.00 0.00 C ATOM 0 HA PRO A 43 8.106 -7.429 5.150 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.668 -9.767 6.461 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.381 -9.398 6.499 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.878 -8.942 8.650 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.145 -7.812 8.214 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.169 -7.543 7.857 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.350 -6.306 8.243 1.00 0.00 H new ATOM 615 N GLY A 44 7.179 -9.421 3.646 1.00 0.00 N ATOM 616 CA GLY A 44 6.633 -10.050 2.458 1.00 0.00 C ATOM 617 C GLY A 44 7.502 -11.183 1.950 1.00 0.00 C ATOM 618 O GLY A 44 7.993 -11.088 0.806 1.00 0.00 O ATOM 619 OXT GLY A 44 7.692 -12.166 2.697 1.00 0.00 O ATOM 0 H GLY A 44 8.091 -9.773 3.936 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.636 -10.432 2.678 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.522 -9.302 1.673 1.00 0.00 H new