USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 200 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 23 SER OG : rot 130:sc= -0.0864 USER MOD Set 1.2: A 28 THR OG1 : rot 92:sc= 0.115 USER MOD Single : A 1 LYS N :NH3+ -173:sc= 0 (180deg=-0.0444) USER MOD Single : A 1 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 78:sc= 0.546 USER MOD Single : A 14 GLN : amide:sc= -0.0198 X(o=-0.02,f=-0.29) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.0351 X(o=-0.035,f=-0.004) USER MOD Single : A 25 ASN : amide:sc= -0.144 X(o=-0.14,f=-0.092) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.627 10.536 -2.466 1.00 0.00 N ATOM 2 CA LYS A 1 4.560 9.389 -2.694 1.00 0.00 C ATOM 3 C LYS A 1 4.011 8.104 -2.056 1.00 0.00 C ATOM 4 O LYS A 1 4.203 7.020 -2.578 1.00 0.00 O ATOM 5 CB LYS A 1 5.877 9.799 -2.026 1.00 0.00 C ATOM 6 CG LYS A 1 7.019 8.929 -2.559 1.00 0.00 C ATOM 7 CD LYS A 1 7.357 9.339 -3.996 1.00 0.00 C ATOM 8 CE LYS A 1 8.863 9.597 -4.119 1.00 0.00 C ATOM 9 NZ LYS A 1 9.337 8.657 -5.173 1.00 0.00 N ATOM 0 H1 LYS A 1 3.956 11.363 -3.004 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.672 10.275 -2.783 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.604 10.769 -1.453 1.00 0.00 H new ATOM 0 HA LYS A 1 4.689 9.180 -3.756 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.085 10.850 -2.225 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.797 9.689 -0.945 1.00 0.00 H new ATOM 0 HG2 LYS A 1 7.898 9.038 -1.924 1.00 0.00 H new ATOM 0 HG3 LYS A 1 6.732 7.878 -2.529 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.055 8.554 -4.689 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.801 10.236 -4.269 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.064 10.632 -4.396 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.372 9.416 -3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 10.361 8.778 -5.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 9.140 7.679 -4.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.841 8.857 -6.065 1.00 0.00 H new ATOM 25 N CYS A 2 3.334 8.211 -0.936 1.00 0.00 N ATOM 26 CA CYS A 2 2.778 6.990 -0.271 1.00 0.00 C ATOM 27 C CYS A 2 1.666 6.373 -1.127 1.00 0.00 C ATOM 28 O CYS A 2 1.199 6.966 -2.083 1.00 0.00 O ATOM 29 CB CYS A 2 2.216 7.476 1.072 1.00 0.00 C ATOM 30 SG CYS A 2 0.649 8.347 0.807 1.00 0.00 S ATOM 0 H CYS A 2 3.143 9.090 -0.455 1.00 0.00 H new ATOM 0 HA CYS A 2 3.538 6.220 -0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.062 6.628 1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.933 8.138 1.558 1.00 0.00 H new ATOM 35 N LEU A 3 1.235 5.184 -0.788 1.00 0.00 N ATOM 36 CA LEU A 3 0.149 4.524 -1.578 1.00 0.00 C ATOM 37 C LEU A 3 -1.213 5.103 -1.173 1.00 0.00 C ATOM 38 O LEU A 3 -1.440 5.383 -0.011 1.00 0.00 O ATOM 39 CB LEU A 3 0.230 3.035 -1.218 1.00 0.00 C ATOM 40 CG LEU A 3 1.605 2.481 -1.603 1.00 0.00 C ATOM 41 CD1 LEU A 3 1.928 1.261 -0.735 1.00 0.00 C ATOM 42 CD2 LEU A 3 1.600 2.072 -3.078 1.00 0.00 C ATOM 0 H LEU A 3 1.587 4.642 0.001 1.00 0.00 H new ATOM 0 HA LEU A 3 0.263 4.683 -2.650 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.060 2.900 -0.150 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.553 2.483 -1.738 1.00 0.00 H new ATOM 0 HG LEU A 3 2.361 3.250 -1.444 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.907 0.868 -1.010 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.936 1.553 0.315 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.171 0.492 -0.892 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.579 1.678 -3.350 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.843 1.305 -3.240 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.374 2.941 -3.696 1.00 0.00 H new ATOM 54 N PRO A 4 -2.081 5.263 -2.145 1.00 0.00 N ATOM 55 CA PRO A 4 -3.433 5.812 -1.872 1.00 0.00 C ATOM 56 C PRO A 4 -4.280 4.778 -1.122 1.00 0.00 C ATOM 57 O PRO A 4 -3.970 3.601 -1.131 1.00 0.00 O ATOM 58 CB PRO A 4 -4.000 6.085 -3.263 1.00 0.00 C ATOM 59 CG PRO A 4 -3.260 5.158 -4.170 1.00 0.00 C ATOM 60 CD PRO A 4 -1.892 4.952 -3.569 1.00 0.00 C ATOM 0 HA PRO A 4 -3.419 6.705 -1.247 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.073 5.896 -3.296 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.850 7.125 -3.553 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.787 4.208 -4.264 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.182 5.580 -5.172 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.543 3.929 -3.712 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.152 5.608 -4.026 1.00 0.00 H new ATOM 68 N PRO A 5 -5.326 5.251 -0.488 1.00 0.00 N ATOM 69 CA PRO A 5 -6.215 4.349 0.279 1.00 0.00 C ATOM 70 C PRO A 5 -7.045 3.481 -0.675 1.00 0.00 C ATOM 71 O PRO A 5 -7.920 3.965 -1.369 1.00 0.00 O ATOM 72 CB PRO A 5 -7.099 5.303 1.077 1.00 0.00 C ATOM 73 CG PRO A 5 -7.091 6.582 0.300 1.00 0.00 C ATOM 74 CD PRO A 5 -5.775 6.648 -0.432 1.00 0.00 C ATOM 0 HA PRO A 5 -5.674 3.654 0.921 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.111 4.910 1.180 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.710 5.451 2.085 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.924 6.611 -0.402 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.205 7.438 0.966 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.895 7.069 -1.430 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.057 7.277 0.095 1.00 0.00 H new ATOM 82 N GLY A 6 -6.768 2.202 -0.712 1.00 0.00 N ATOM 83 CA GLY A 6 -7.523 1.289 -1.618 1.00 0.00 C ATOM 84 C GLY A 6 -6.539 0.481 -2.473 1.00 0.00 C ATOM 85 O GLY A 6 -6.763 -0.683 -2.748 1.00 0.00 O ATOM 0 H GLY A 6 -6.047 1.750 -0.150 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.149 0.616 -1.033 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.189 1.866 -2.260 1.00 0.00 H new ATOM 89 N LYS A 7 -5.452 1.089 -2.897 1.00 0.00 N ATOM 90 CA LYS A 7 -4.448 0.358 -3.735 1.00 0.00 C ATOM 91 C LYS A 7 -3.958 -0.896 -2.997 1.00 0.00 C ATOM 92 O LYS A 7 -3.750 -0.862 -1.803 1.00 0.00 O ATOM 93 CB LYS A 7 -3.294 1.344 -3.939 1.00 0.00 C ATOM 94 CG LYS A 7 -3.262 1.796 -5.402 1.00 0.00 C ATOM 95 CD LYS A 7 -1.815 2.074 -5.820 1.00 0.00 C ATOM 96 CE LYS A 7 -1.661 1.814 -7.321 1.00 0.00 C ATOM 97 NZ LYS A 7 -0.238 1.404 -7.500 1.00 0.00 N ATOM 0 H LYS A 7 -5.219 2.062 -2.697 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.869 0.028 -4.685 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.418 2.206 -3.283 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.348 0.873 -3.672 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.695 1.026 -6.041 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.867 2.693 -5.530 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.550 3.106 -5.589 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.133 1.436 -5.257 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.342 1.032 -7.658 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.890 2.708 -7.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.057 1.209 -8.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.387 2.170 -7.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.051 0.547 -6.942 1.00 0.00 H new ATOM 111 N PRO A 8 -3.793 -1.969 -3.733 1.00 0.00 N ATOM 112 CA PRO A 8 -3.330 -3.246 -3.128 1.00 0.00 C ATOM 113 C PRO A 8 -1.865 -3.146 -2.682 1.00 0.00 C ATOM 114 O PRO A 8 -0.998 -2.760 -3.443 1.00 0.00 O ATOM 115 CB PRO A 8 -3.497 -4.259 -4.257 1.00 0.00 C ATOM 116 CG PRO A 8 -3.439 -3.450 -5.513 1.00 0.00 C ATOM 117 CD PRO A 8 -4.009 -2.095 -5.181 1.00 0.00 C ATOM 0 HA PRO A 8 -3.888 -3.518 -2.232 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.707 -5.010 -4.234 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.445 -4.791 -4.173 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.413 -3.362 -5.869 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.012 -3.927 -6.308 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.503 -1.302 -5.731 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.067 -2.033 -5.434 1.00 0.00 H new ATOM 125 N CYS A 9 -1.591 -3.494 -1.448 1.00 0.00 N ATOM 126 CA CYS A 9 -0.186 -3.428 -0.936 1.00 0.00 C ATOM 127 C CYS A 9 0.435 -4.831 -0.903 1.00 0.00 C ATOM 128 O CYS A 9 -0.196 -5.790 -0.501 1.00 0.00 O ATOM 129 CB CYS A 9 -0.289 -2.841 0.481 1.00 0.00 C ATOM 130 SG CYS A 9 -1.456 -3.808 1.478 1.00 0.00 S ATOM 0 H CYS A 9 -2.281 -3.822 -0.772 1.00 0.00 H new ATOM 0 HA CYS A 9 0.452 -2.816 -1.574 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.693 -2.842 0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.617 -1.803 0.429 1.00 0.00 H new ATOM 135 N TYR A 10 1.669 -4.951 -1.329 1.00 0.00 N ATOM 136 CA TYR A 10 2.340 -6.290 -1.331 1.00 0.00 C ATOM 137 C TYR A 10 2.781 -6.673 0.087 1.00 0.00 C ATOM 138 O TYR A 10 3.008 -5.822 0.929 1.00 0.00 O ATOM 139 CB TYR A 10 3.560 -6.130 -2.245 1.00 0.00 C ATOM 140 CG TYR A 10 3.305 -6.820 -3.568 1.00 0.00 C ATOM 141 CD1 TYR A 10 2.913 -8.164 -3.596 1.00 0.00 C ATOM 142 CD2 TYR A 10 3.460 -6.112 -4.768 1.00 0.00 C ATOM 143 CE1 TYR A 10 2.676 -8.800 -4.820 1.00 0.00 C ATOM 144 CE2 TYR A 10 3.221 -6.748 -5.992 1.00 0.00 C ATOM 145 CZ TYR A 10 2.831 -8.093 -6.018 1.00 0.00 C ATOM 146 OH TYR A 10 2.596 -8.720 -7.226 1.00 0.00 O ATOM 0 H TYR A 10 2.241 -4.181 -1.675 1.00 0.00 H new ATOM 0 HA TYR A 10 1.671 -7.078 -1.678 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.766 -5.072 -2.410 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.442 -6.556 -1.767 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.793 -8.710 -2.672 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.764 -5.076 -4.748 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.373 -9.837 -4.840 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.337 -6.202 -6.916 1.00 0.00 H new ATOM 0 HH TYR A 10 2.748 -8.087 -7.958 1.00 0.00 H new ATOM 156 N GLY A 11 2.904 -7.951 0.352 1.00 0.00 N ATOM 157 CA GLY A 11 3.331 -8.406 1.707 1.00 0.00 C ATOM 158 C GLY A 11 4.858 -8.446 1.772 1.00 0.00 C ATOM 159 O GLY A 11 5.483 -9.363 1.271 1.00 0.00 O ATOM 0 H GLY A 11 2.726 -8.700 -0.317 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.941 -7.731 2.469 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.921 -9.394 1.917 1.00 0.00 H new ATOM 163 N ALA A 12 5.461 -7.450 2.383 1.00 0.00 N ATOM 164 CA ALA A 12 6.958 -7.402 2.491 1.00 0.00 C ATOM 165 C ALA A 12 7.617 -7.516 1.103 1.00 0.00 C ATOM 166 O ALA A 12 8.705 -8.042 0.968 1.00 0.00 O ATOM 167 CB ALA A 12 7.339 -8.596 3.374 1.00 0.00 C ATOM 0 H ALA A 12 4.977 -6.663 2.814 1.00 0.00 H new ATOM 0 HA ALA A 12 7.300 -6.458 2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.422 -8.626 3.498 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.865 -8.493 4.350 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.002 -9.519 2.903 1.00 0.00 H new ATOM 173 N THR A 13 6.966 -7.015 0.077 1.00 0.00 N ATOM 174 CA THR A 13 7.556 -7.087 -1.296 1.00 0.00 C ATOM 175 C THR A 13 7.218 -5.809 -2.075 1.00 0.00 C ATOM 176 O THR A 13 6.480 -5.832 -3.044 1.00 0.00 O ATOM 177 CB THR A 13 6.916 -8.312 -1.960 1.00 0.00 C ATOM 178 OG1 THR A 13 7.142 -9.464 -1.158 1.00 0.00 O ATOM 179 CG2 THR A 13 7.535 -8.525 -3.344 1.00 0.00 C ATOM 0 H THR A 13 6.054 -6.561 0.133 1.00 0.00 H new ATOM 0 HA THR A 13 8.642 -7.173 -1.272 1.00 0.00 H new ATOM 0 HB THR A 13 5.843 -8.147 -2.062 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.517 -9.464 -0.403 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.080 -9.396 -3.816 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.358 -7.644 -3.961 1.00 0.00 H new ATOM 0 HG23 THR A 13 8.608 -8.687 -3.242 1.00 0.00 H new ATOM 187 N GLN A 14 7.759 -4.697 -1.652 1.00 0.00 N ATOM 188 CA GLN A 14 7.478 -3.406 -2.355 1.00 0.00 C ATOM 189 C GLN A 14 8.374 -2.291 -1.801 1.00 0.00 C ATOM 190 O GLN A 14 8.558 -2.169 -0.602 1.00 0.00 O ATOM 191 CB GLN A 14 5.999 -3.090 -2.081 1.00 0.00 C ATOM 192 CG GLN A 14 5.640 -3.418 -0.623 1.00 0.00 C ATOM 193 CD GLN A 14 4.890 -2.241 0.004 1.00 0.00 C ATOM 194 OE1 GLN A 14 5.368 -1.636 0.943 1.00 0.00 O ATOM 195 NE2 GLN A 14 3.729 -1.889 -0.477 1.00 0.00 N ATOM 0 H GLN A 14 8.384 -4.625 -0.849 1.00 0.00 H new ATOM 0 HA GLN A 14 7.680 -3.480 -3.424 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.803 -2.037 -2.282 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.367 -3.667 -2.756 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.024 -4.316 -0.584 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.546 -3.628 -0.054 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.328 -2.397 -1.265 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.222 -1.106 -0.065 1.00 0.00 H new ATOM 204 N LYS A 15 8.923 -1.470 -2.663 1.00 0.00 N ATOM 205 CA LYS A 15 9.799 -0.356 -2.189 1.00 0.00 C ATOM 206 C LYS A 15 8.971 0.918 -1.938 1.00 0.00 C ATOM 207 O LYS A 15 9.488 2.019 -1.976 1.00 0.00 O ATOM 208 CB LYS A 15 10.816 -0.135 -3.315 1.00 0.00 C ATOM 209 CG LYS A 15 12.210 0.072 -2.716 1.00 0.00 C ATOM 210 CD LYS A 15 12.818 -1.285 -2.346 1.00 0.00 C ATOM 211 CE LYS A 15 13.923 -1.086 -1.304 1.00 0.00 C ATOM 212 NZ LYS A 15 15.192 -1.044 -2.084 1.00 0.00 N ATOM 0 H LYS A 15 8.802 -1.524 -3.674 1.00 0.00 H new ATOM 0 HA LYS A 15 10.288 -0.596 -1.245 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.822 -0.993 -3.987 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.532 0.733 -3.910 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.852 0.586 -3.432 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.146 0.706 -1.832 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.046 -1.945 -1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.225 -1.767 -3.235 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.774 -0.163 -0.744 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.933 -1.900 -0.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.994 -0.910 -1.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.311 -1.938 -2.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 15.158 -0.255 -2.760 1.00 0.00 H new ATOM 226 N ILE A 16 7.696 0.771 -1.674 1.00 0.00 N ATOM 227 CA ILE A 16 6.832 1.960 -1.409 1.00 0.00 C ATOM 228 C ILE A 16 5.832 1.636 -0.276 1.00 0.00 C ATOM 229 O ILE A 16 4.975 0.787 -0.424 1.00 0.00 O ATOM 230 CB ILE A 16 6.137 2.262 -2.756 1.00 0.00 C ATOM 231 CG1 ILE A 16 5.663 3.727 -2.784 1.00 0.00 C ATOM 232 CG2 ILE A 16 4.948 1.323 -2.989 1.00 0.00 C ATOM 233 CD1 ILE A 16 4.647 3.987 -1.665 1.00 0.00 C ATOM 0 H ILE A 16 7.215 -0.127 -1.631 1.00 0.00 H new ATOM 0 HA ILE A 16 7.390 2.832 -1.069 1.00 0.00 H new ATOM 0 HB ILE A 16 6.860 2.099 -3.556 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.518 4.394 -2.669 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.212 3.951 -3.751 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.479 1.560 -3.944 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.297 0.290 -3.002 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.221 1.450 -2.187 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.324 5.027 -1.701 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.784 3.334 -1.798 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.110 3.784 -0.699 1.00 0.00 H new ATOM 245 N PRO A 17 6.000 2.315 0.835 1.00 0.00 N ATOM 246 CA PRO A 17 5.121 2.089 2.017 1.00 0.00 C ATOM 247 C PRO A 17 3.723 2.686 1.803 1.00 0.00 C ATOM 248 O PRO A 17 3.549 3.651 1.083 1.00 0.00 O ATOM 249 CB PRO A 17 5.842 2.828 3.143 1.00 0.00 C ATOM 250 CG PRO A 17 6.652 3.879 2.455 1.00 0.00 C ATOM 251 CD PRO A 17 7.014 3.343 1.097 1.00 0.00 C ATOM 0 HA PRO A 17 4.965 1.029 2.219 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.133 3.270 3.843 1.00 0.00 H new ATOM 0 HB3 PRO A 17 6.477 2.152 3.716 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.084 4.805 2.364 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.549 4.111 3.029 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.991 4.127 0.340 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.019 2.922 1.090 1.00 0.00 H new ATOM 259 N CYS A 18 2.731 2.122 2.449 1.00 0.00 N ATOM 260 CA CYS A 18 1.337 2.646 2.317 1.00 0.00 C ATOM 261 C CYS A 18 1.149 3.840 3.259 1.00 0.00 C ATOM 262 O CYS A 18 1.667 3.852 4.361 1.00 0.00 O ATOM 263 CB CYS A 18 0.429 1.477 2.727 1.00 0.00 C ATOM 264 SG CYS A 18 -1.167 2.098 3.320 1.00 0.00 S ATOM 0 H CYS A 18 2.829 1.316 3.066 1.00 0.00 H new ATOM 0 HA CYS A 18 1.110 2.992 1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.275 0.812 1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.911 0.890 3.508 1.00 0.00 H new ATOM 269 N CYS A 19 0.406 4.837 2.840 1.00 0.00 N ATOM 270 CA CYS A 19 0.177 6.028 3.724 1.00 0.00 C ATOM 271 C CYS A 19 -0.350 5.559 5.086 1.00 0.00 C ATOM 272 O CYS A 19 0.207 5.880 6.118 1.00 0.00 O ATOM 273 CB CYS A 19 -0.861 6.892 2.997 1.00 0.00 C ATOM 274 SG CYS A 19 -0.149 8.522 2.655 1.00 0.00 S ATOM 0 H CYS A 19 -0.050 4.879 1.929 1.00 0.00 H new ATOM 0 HA CYS A 19 1.091 6.593 3.908 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.163 6.412 2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.758 6.995 3.608 1.00 0.00 H new ATOM 279 N GLY A 20 -1.401 4.775 5.088 1.00 0.00 N ATOM 280 CA GLY A 20 -1.946 4.249 6.372 1.00 0.00 C ATOM 281 C GLY A 20 -1.258 2.915 6.675 1.00 0.00 C ATOM 282 O GLY A 20 -0.146 2.885 7.171 1.00 0.00 O ATOM 0 H GLY A 20 -1.904 4.478 4.252 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.769 4.960 7.179 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.025 4.112 6.299 1.00 0.00 H new ATOM 286 N VAL A 21 -1.902 1.811 6.372 1.00 0.00 N ATOM 287 CA VAL A 21 -1.273 0.476 6.633 1.00 0.00 C ATOM 288 C VAL A 21 -1.662 -0.520 5.531 1.00 0.00 C ATOM 289 O VAL A 21 -2.477 -0.231 4.675 1.00 0.00 O ATOM 290 CB VAL A 21 -1.821 -0.008 7.987 1.00 0.00 C ATOM 291 CG1 VAL A 21 -0.803 -0.944 8.643 1.00 0.00 C ATOM 292 CG2 VAL A 21 -2.086 1.177 8.927 1.00 0.00 C ATOM 0 H VAL A 21 -2.833 1.777 5.957 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.186 0.552 6.646 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.760 -0.533 7.809 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.190 -1.288 9.602 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.627 -1.802 7.994 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.134 -0.410 8.800 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.473 0.808 9.877 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.156 1.719 9.100 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.817 1.846 8.473 1.00 0.00 H new ATOM 302 N CYS A 22 -1.089 -1.696 5.561 1.00 0.00 N ATOM 303 CA CYS A 22 -1.419 -2.729 4.533 1.00 0.00 C ATOM 304 C CYS A 22 -2.365 -3.775 5.135 1.00 0.00 C ATOM 305 O CYS A 22 -1.943 -4.698 5.807 1.00 0.00 O ATOM 306 CB CYS A 22 -0.072 -3.351 4.146 1.00 0.00 C ATOM 307 SG CYS A 22 -0.318 -4.660 2.916 1.00 0.00 S ATOM 0 H CYS A 22 -0.403 -1.987 6.257 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.926 -2.312 3.663 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.589 -2.583 3.744 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.416 -3.760 5.031 1.00 0.00 H new ATOM 312 N SER A 23 -3.643 -3.631 4.896 1.00 0.00 N ATOM 313 CA SER A 23 -4.636 -4.604 5.446 1.00 0.00 C ATOM 314 C SER A 23 -5.661 -4.960 4.367 1.00 0.00 C ATOM 315 O SER A 23 -5.865 -4.210 3.433 1.00 0.00 O ATOM 316 CB SER A 23 -5.309 -3.879 6.615 1.00 0.00 C ATOM 317 OG SER A 23 -5.951 -2.702 6.140 1.00 0.00 O ATOM 0 H SER A 23 -4.045 -2.876 4.340 1.00 0.00 H new ATOM 0 HA SER A 23 -4.171 -5.535 5.769 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.037 -4.535 7.092 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.568 -3.621 7.371 1.00 0.00 H new ATOM 0 HG SER A 23 -6.874 -2.678 6.468 1.00 0.00 H new ATOM 323 N HIS A 24 -6.298 -6.102 4.482 1.00 0.00 N ATOM 324 CA HIS A 24 -7.306 -6.518 3.452 1.00 0.00 C ATOM 325 C HIS A 24 -6.688 -6.441 2.045 1.00 0.00 C ATOM 326 O HIS A 24 -7.359 -6.127 1.080 1.00 0.00 O ATOM 327 CB HIS A 24 -8.466 -5.523 3.596 1.00 0.00 C ATOM 328 CG HIS A 24 -9.330 -5.917 4.765 1.00 0.00 C ATOM 329 ND1 HIS A 24 -10.684 -6.181 4.626 1.00 0.00 N ATOM 330 CD2 HIS A 24 -9.048 -6.096 6.097 1.00 0.00 C ATOM 331 CE1 HIS A 24 -11.161 -6.500 5.842 1.00 0.00 C ATOM 332 NE2 HIS A 24 -10.206 -6.462 6.774 1.00 0.00 N ATOM 0 H HIS A 24 -6.164 -6.765 5.245 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.641 -7.546 3.593 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.077 -4.515 3.742 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.059 -5.507 2.682 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.075 -5.972 6.550 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -12.191 -6.756 6.041 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.305 -6.659 7.770 1.00 0.00 H new ATOM 340 N ASN A 25 -5.404 -6.722 1.935 1.00 0.00 N ATOM 341 CA ASN A 25 -4.712 -6.668 0.609 1.00 0.00 C ATOM 342 C ASN A 25 -4.837 -5.267 -0.012 1.00 0.00 C ATOM 343 O ASN A 25 -5.081 -5.125 -1.195 1.00 0.00 O ATOM 344 CB ASN A 25 -5.411 -7.723 -0.258 1.00 0.00 C ATOM 345 CG ASN A 25 -4.546 -8.041 -1.481 1.00 0.00 C ATOM 346 OD1 ASN A 25 -4.975 -7.860 -2.603 1.00 0.00 O ATOM 347 ND2 ASN A 25 -3.338 -8.509 -1.314 1.00 0.00 N ATOM 0 H ASN A 25 -4.806 -6.988 2.717 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.644 -6.868 0.698 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.584 -8.629 0.323 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.387 -7.358 -0.576 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.757 -8.722 -2.125 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.976 -8.662 -0.373 1.00 0.00 H new ATOM 354 N LYS A 26 -4.662 -4.231 0.780 1.00 0.00 N ATOM 355 CA LYS A 26 -4.765 -2.843 0.231 1.00 0.00 C ATOM 356 C LYS A 26 -4.234 -1.810 1.237 1.00 0.00 C ATOM 357 O LYS A 26 -4.082 -2.091 2.412 1.00 0.00 O ATOM 358 CB LYS A 26 -6.259 -2.614 -0.039 1.00 0.00 C ATOM 359 CG LYS A 26 -7.050 -2.697 1.272 1.00 0.00 C ATOM 360 CD LYS A 26 -8.156 -1.638 1.275 1.00 0.00 C ATOM 361 CE LYS A 26 -7.552 -0.273 1.616 1.00 0.00 C ATOM 362 NZ LYS A 26 -8.715 0.600 1.938 1.00 0.00 N ATOM 0 H LYS A 26 -4.454 -4.289 1.777 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.168 -2.729 -0.674 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.408 -1.638 -0.501 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.628 -3.360 -0.743 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.484 -3.691 1.384 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.383 -2.543 2.121 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.641 -1.600 0.300 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.924 -1.900 2.003 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.868 -0.345 2.462 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.981 0.125 0.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.377 1.553 2.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.345 0.657 1.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.236 0.201 2.745 1.00 0.00 H new ATOM 376 N CYS A 27 -3.960 -0.618 0.775 1.00 0.00 N ATOM 377 CA CYS A 27 -3.446 0.455 1.675 1.00 0.00 C ATOM 378 C CYS A 27 -4.622 1.218 2.289 1.00 0.00 C ATOM 379 O CYS A 27 -5.435 1.780 1.589 1.00 0.00 O ATOM 380 CB CYS A 27 -2.627 1.372 0.760 1.00 0.00 C ATOM 381 SG CYS A 27 -2.075 2.835 1.673 1.00 0.00 S ATOM 0 H CYS A 27 -4.072 -0.340 -0.200 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.849 0.065 2.500 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.765 0.832 0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.229 1.675 -0.097 1.00 0.00 H new ATOM 386 N THR A 28 -4.722 1.242 3.593 1.00 0.00 N ATOM 387 CA THR A 28 -5.854 1.976 4.238 1.00 0.00 C ATOM 388 C THR A 28 -5.463 3.434 4.517 1.00 0.00 C ATOM 389 O THR A 28 -6.357 4.227 4.760 1.00 0.00 O ATOM 390 CB THR A 28 -6.144 1.229 5.547 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.920 0.832 6.162 1.00 0.00 O ATOM 392 CG2 THR A 28 -7.006 0.001 5.242 1.00 0.00 C ATOM 393 OXT THR A 28 -4.284 3.737 4.473 1.00 0.00 O ATOM 0 H THR A 28 -4.074 0.788 4.237 1.00 0.00 H new ATOM 0 HA THR A 28 -6.733 2.006 3.594 1.00 0.00 H new ATOM 0 HB THR A 28 -6.679 1.885 6.233 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.628 1.527 6.788 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.216 -0.535 6.168 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.944 0.319 4.786 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.473 -0.656 4.555 1.00 0.00 H new TER 401 THR A 28