USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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 19 LYS NZ :NH3+ -107:sc= 0.0441 (180deg=-0.105) USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0.0461 USER MOD Single : A 4 LYS NZ :NH3+ -172:sc= -0.0152 (180deg=-0.129) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS :FLIP no HE2:sc= 1.2 F(o=-3.8!,f=1.2) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.316 X(o=-0.32,f=-0.32) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0384 USER MOD Single : A 35 ASN : amide:sc= -2.79! C(o=-2.8!,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 3 1.014 4.922 3.420 1.00 0.39 N ATOM 43 CA CYS A 3 0.733 5.062 2.006 1.00 0.40 C ATOM 44 C CYS A 3 -0.670 5.613 1.847 1.00 0.35 C ATOM 45 O CYS A 3 -1.574 5.200 2.562 1.00 0.32 O ATOM 46 CB CYS A 3 0.883 3.719 1.294 1.00 0.44 C ATOM 47 SG CYS A 3 2.589 3.073 1.307 1.00 0.99 S ATOM 0 HA CYS A 3 1.445 5.750 1.551 1.00 0.40 H new ATOM 0 HB2 CYS A 3 0.224 2.991 1.767 1.00 0.44 H new ATOM 0 HB3 CYS A 3 0.551 3.826 0.261 1.00 0.44 H new ATOM 52 N LYS A 4 -0.831 6.564 0.941 1.00 0.39 N ATOM 53 CA LYS A 4 -2.115 7.210 0.705 1.00 0.39 C ATOM 54 C LYS A 4 -3.260 6.203 0.736 1.00 0.32 C ATOM 55 O LYS A 4 -3.701 5.709 -0.302 1.00 0.38 O ATOM 56 CB LYS A 4 -2.086 7.956 -0.629 1.00 0.50 C ATOM 57 CG LYS A 4 -0.929 8.936 -0.732 1.00 0.63 C ATOM 58 CD LYS A 4 -0.963 9.726 -2.029 1.00 0.77 C ATOM 59 CE LYS A 4 0.276 10.592 -2.184 1.00 1.37 C ATOM 60 NZ LYS A 4 0.427 11.561 -1.065 1.00 2.20 N ATOM 0 H LYS A 4 -0.077 6.911 0.348 1.00 0.39 H new ATOM 0 HA LYS A 4 -2.289 7.926 1.508 1.00 0.39 H new ATOM 0 HB2 LYS A 4 -2.017 7.234 -1.442 1.00 0.50 H new ATOM 0 HB3 LYS A 4 -3.025 8.495 -0.759 1.00 0.50 H new ATOM 0 HG2 LYS A 4 -0.962 9.625 0.112 1.00 0.63 H new ATOM 0 HG3 LYS A 4 0.013 8.392 -0.664 1.00 0.63 H new ATOM 0 HD2 LYS A 4 -1.037 9.040 -2.873 1.00 0.77 H new ATOM 0 HD3 LYS A 4 -1.853 10.355 -2.050 1.00 0.77 H new ATOM 0 HE2 LYS A 4 1.159 9.955 -2.232 1.00 1.37 H new ATOM 0 HE3 LYS A 4 0.222 11.135 -3.128 1.00 1.37 H new ATOM 0 HZ1 LYS A 4 1.204 12.219 -1.278 1.00 2.20 H new ATOM 0 HZ2 LYS A 4 -0.457 12.096 -0.947 1.00 2.20 H new ATOM 0 HZ3 LYS A 4 0.640 11.047 -0.187 1.00 2.20 H new ATOM 74 N GLY A 5 -3.725 5.899 1.941 1.00 0.25 N ATOM 75 CA GLY A 5 -4.804 4.952 2.116 1.00 0.24 C ATOM 76 C GLY A 5 -4.494 3.914 3.177 1.00 0.23 C ATOM 77 O GLY A 5 -5.356 3.564 3.986 1.00 0.33 O ATOM 0 H GLY A 5 -3.367 6.298 2.809 1.00 0.25 H new ATOM 0 HA2 GLY A 5 -5.713 5.487 2.390 1.00 0.24 H new ATOM 0 HA3 GLY A 5 -5.002 4.451 1.168 1.00 0.24 H new ATOM 81 N GLY A 6 -3.262 3.427 3.175 1.00 0.18 N ATOM 82 CA GLY A 6 -2.841 2.428 4.139 1.00 0.21 C ATOM 83 C GLY A 6 -1.367 2.545 4.469 1.00 0.22 C ATOM 84 O GLY A 6 -0.897 3.615 4.847 1.00 0.40 O ATOM 0 H GLY A 6 -2.538 3.709 2.515 1.00 0.18 H new ATOM 0 HA2 GLY A 6 -3.427 2.535 5.052 1.00 0.21 H new ATOM 0 HA3 GLY A 6 -3.046 1.433 3.744 1.00 0.21 H new ATOM 88 N SER A 7 -0.628 1.455 4.324 1.00 0.25 N ATOM 89 CA SER A 7 0.799 1.462 4.612 1.00 0.28 C ATOM 90 C SER A 7 1.579 0.742 3.516 1.00 0.22 C ATOM 91 O SER A 7 1.003 0.058 2.669 1.00 0.24 O ATOM 92 CB SER A 7 1.070 0.817 5.972 1.00 0.40 C ATOM 93 OG SER A 7 0.207 1.348 6.964 1.00 0.74 O ATOM 0 H SER A 7 -0.992 0.556 4.009 1.00 0.25 H new ATOM 0 HA SER A 7 1.136 2.498 4.643 1.00 0.28 H new ATOM 0 HB2 SER A 7 0.930 -0.262 5.902 1.00 0.40 H new ATOM 0 HB3 SER A 7 2.108 0.986 6.259 1.00 0.40 H new ATOM 0 HG SER A 7 0.396 0.921 7.825 1.00 0.74 H new ATOM 99 N CYS A 8 2.888 0.915 3.535 1.00 0.23 N ATOM 100 CA CYS A 8 3.768 0.312 2.551 1.00 0.24 C ATOM 101 C CYS A 8 4.343 -0.991 3.082 1.00 0.18 C ATOM 102 O CYS A 8 4.777 -1.073 4.235 1.00 0.27 O ATOM 103 CB CYS A 8 4.865 1.317 2.173 1.00 0.40 C ATOM 104 SG CYS A 8 6.577 0.763 2.415 1.00 1.04 S ATOM 0 H CYS A 8 3.372 1.478 4.234 1.00 0.23 H new ATOM 0 HA CYS A 8 3.207 0.066 1.650 1.00 0.24 H new ATOM 0 HB2 CYS A 8 4.737 1.586 1.124 1.00 0.40 H new ATOM 0 HB3 CYS A 8 4.713 2.225 2.756 1.00 0.40 H new ATOM 109 N HIS A 9 4.315 -2.010 2.236 1.00 0.14 N ATOM 110 CA HIS A 9 4.801 -3.331 2.583 1.00 0.11 C ATOM 111 C HIS A 9 5.733 -3.826 1.499 1.00 0.11 C ATOM 112 O HIS A 9 5.445 -3.692 0.309 1.00 0.15 O ATOM 113 CB HIS A 9 3.635 -4.314 2.710 1.00 0.15 C ATOM 114 CG HIS A 9 2.529 -3.848 3.598 1.00 0.13 C ATOM 115 ND1 HIS A 9 1.520 -2.985 3.355 1.00 0.17 N flip ATOM 116 CD2 HIS A 9 2.371 -4.261 4.903 1.00 0.17 C flip ATOM 117 CE1 HIS A 9 0.775 -2.891 4.502 1.00 0.15 C flip ATOM 118 NE2 HIS A 9 1.307 -3.671 5.421 1.00 0.15 N flip ATOM 0 H HIS A 9 3.952 -1.940 1.285 1.00 0.14 H new ATOM 0 HA HIS A 9 5.326 -3.267 3.536 1.00 0.11 H new ATOM 0 HB2 HIS A 9 3.230 -4.508 1.717 1.00 0.15 H new ATOM 0 HB3 HIS A 9 4.015 -5.262 3.090 1.00 0.15 H new ATOM 0 HD1 HIS A 9 1.344 -2.493 2.479 1.00 0.17 H new ATOM 0 HD2 HIS A 9 3.015 -4.957 5.421 1.00 0.17 H new ATOM 0 HE1 HIS A 9 -0.104 -2.278 4.631 1.00 0.15 H new ATOM 127 N PHE A 10 6.849 -4.389 1.898 1.00 0.12 N ATOM 128 CA PHE A 10 7.799 -4.898 0.943 1.00 0.13 C ATOM 129 C PHE A 10 7.289 -6.202 0.336 1.00 0.15 C ATOM 130 O PHE A 10 6.793 -7.069 1.056 1.00 0.23 O ATOM 131 CB PHE A 10 9.164 -5.118 1.601 1.00 0.16 C ATOM 132 CG PHE A 10 10.297 -5.163 0.617 1.00 0.22 C ATOM 133 CD1 PHE A 10 10.107 -4.755 -0.693 1.00 0.22 C ATOM 134 CD2 PHE A 10 11.552 -5.592 1.001 1.00 0.36 C ATOM 135 CE1 PHE A 10 11.131 -4.777 -1.596 1.00 0.34 C ATOM 136 CE2 PHE A 10 12.592 -5.619 0.094 1.00 0.47 C ATOM 137 CZ PHE A 10 12.382 -5.209 -1.209 1.00 0.49 C ATOM 0 H PHE A 10 7.119 -4.505 2.875 1.00 0.12 H new ATOM 0 HA PHE A 10 7.916 -4.161 0.148 1.00 0.13 H new ATOM 0 HB2 PHE A 10 9.347 -4.318 2.319 1.00 0.16 H new ATOM 0 HB3 PHE A 10 9.143 -6.052 2.163 1.00 0.16 H new ATOM 0 HD1 PHE A 10 9.131 -4.413 -1.006 1.00 0.22 H new ATOM 0 HD2 PHE A 10 11.721 -5.909 2.019 1.00 0.36 H new ATOM 0 HE1 PHE A 10 10.961 -4.456 -2.613 1.00 0.34 H new ATOM 0 HE2 PHE A 10 13.569 -5.960 0.402 1.00 0.47 H new ATOM 0 HZ PHE A 10 13.194 -5.227 -1.921 1.00 0.49 H new ATOM 147 N GLY A 11 7.410 -6.336 -0.979 1.00 0.16 N ATOM 148 CA GLY A 11 6.960 -7.539 -1.652 1.00 0.20 C ATOM 149 C GLY A 11 5.633 -7.358 -2.357 1.00 0.18 C ATOM 150 O GLY A 11 5.453 -7.803 -3.493 1.00 0.28 O ATOM 0 H GLY A 11 7.814 -5.629 -1.594 1.00 0.16 H new ATOM 0 HA2 GLY A 11 7.713 -7.846 -2.378 1.00 0.20 H new ATOM 0 HA3 GLY A 11 6.872 -8.345 -0.924 1.00 0.20 H new ATOM 154 N GLY A 12 4.697 -6.714 -1.690 1.00 0.13 N ATOM 155 CA GLY A 12 3.398 -6.497 -2.270 1.00 0.14 C ATOM 156 C GLY A 12 2.453 -5.830 -1.304 1.00 0.13 C ATOM 157 O GLY A 12 2.789 -4.809 -0.707 1.00 0.17 O ATOM 0 H GLY A 12 4.816 -6.335 -0.750 1.00 0.13 H new ATOM 0 HA2 GLY A 12 3.498 -5.881 -3.163 1.00 0.14 H new ATOM 0 HA3 GLY A 12 2.978 -7.452 -2.587 1.00 0.14 H new ATOM 161 N CYS A 13 1.271 -6.402 -1.158 1.00 0.11 N ATOM 162 CA CYS A 13 0.267 -5.851 -0.273 1.00 0.12 C ATOM 163 C CYS A 13 -0.655 -6.935 0.245 1.00 0.10 C ATOM 164 O CYS A 13 -0.990 -7.872 -0.483 1.00 0.12 O ATOM 165 CB CYS A 13 -0.548 -4.808 -1.020 1.00 0.15 C ATOM 166 SG CYS A 13 0.421 -3.356 -1.510 1.00 0.19 S ATOM 0 H CYS A 13 0.985 -7.252 -1.644 1.00 0.11 H new ATOM 0 HA CYS A 13 0.771 -5.392 0.577 1.00 0.12 H new ATOM 0 HB2 CYS A 13 -0.981 -5.264 -1.910 1.00 0.15 H new ATOM 0 HB3 CYS A 13 -1.378 -4.487 -0.391 1.00 0.15 H new ATOM 171 N PRO A 14 -1.104 -6.818 1.501 1.00 0.12 N ATOM 172 CA PRO A 14 -2.017 -7.788 2.074 1.00 0.14 C ATOM 173 C PRO A 14 -3.246 -7.902 1.189 1.00 0.11 C ATOM 174 O PRO A 14 -3.784 -6.891 0.740 1.00 0.10 O ATOM 175 CB PRO A 14 -2.374 -7.215 3.450 1.00 0.19 C ATOM 176 CG PRO A 14 -1.309 -6.217 3.753 1.00 0.22 C ATOM 177 CD PRO A 14 -0.789 -5.723 2.431 1.00 0.18 C ATOM 0 HA PRO A 14 -1.591 -8.788 2.157 1.00 0.14 H new ATOM 0 HB2 PRO A 14 -3.358 -6.747 3.437 1.00 0.19 H new ATOM 0 HB3 PRO A 14 -2.404 -7.999 4.206 1.00 0.19 H new ATOM 0 HG2 PRO A 14 -1.708 -5.393 4.344 1.00 0.22 H new ATOM 0 HG3 PRO A 14 -0.509 -6.671 4.338 1.00 0.22 H new ATOM 0 HD2 PRO A 14 -1.273 -4.793 2.133 1.00 0.18 H new ATOM 0 HD3 PRO A 14 0.282 -5.527 2.470 1.00 0.18 H new ATOM 185 N SER A 15 -3.657 -9.125 0.916 1.00 0.15 N ATOM 186 CA SER A 15 -4.794 -9.391 0.052 1.00 0.18 C ATOM 187 C SER A 15 -5.889 -8.332 0.192 1.00 0.17 C ATOM 188 O SER A 15 -6.584 -8.022 -0.777 1.00 0.23 O ATOM 189 CB SER A 15 -5.352 -10.779 0.362 1.00 0.24 C ATOM 190 OG SER A 15 -4.369 -11.783 0.144 1.00 1.40 O ATOM 0 H SER A 15 -3.212 -9.965 1.287 1.00 0.15 H new ATOM 0 HA SER A 15 -4.448 -9.353 -0.981 1.00 0.18 H new ATOM 0 HB2 SER A 15 -5.691 -10.816 1.397 1.00 0.24 H new ATOM 0 HB3 SER A 15 -6.222 -10.974 -0.266 1.00 0.24 H new ATOM 0 HG SER A 15 -4.748 -12.663 0.351 1.00 1.40 H new ATOM 196 N HIS A 16 -6.046 -7.776 1.387 1.00 0.16 N ATOM 197 CA HIS A 16 -7.071 -6.756 1.610 1.00 0.19 C ATOM 198 C HIS A 16 -6.732 -5.457 0.896 1.00 0.16 C ATOM 199 O HIS A 16 -7.581 -4.853 0.247 1.00 0.21 O ATOM 200 CB HIS A 16 -7.229 -6.418 3.090 1.00 0.24 C ATOM 201 CG HIS A 16 -6.830 -7.508 4.011 1.00 0.28 C ATOM 202 ND1 HIS A 16 -5.821 -7.368 4.927 1.00 0.31 N ATOM 203 CD2 HIS A 16 -7.293 -8.764 4.145 1.00 0.40 C ATOM 204 CE1 HIS A 16 -5.674 -8.492 5.585 1.00 0.36 C ATOM 205 NE2 HIS A 16 -6.557 -9.362 5.134 1.00 0.41 N ATOM 0 H HIS A 16 -5.487 -8.008 2.208 1.00 0.16 H new ATOM 0 HA HIS A 16 -7.995 -7.182 1.218 1.00 0.19 H new ATOM 0 HB2 HIS A 16 -6.634 -5.533 3.314 1.00 0.24 H new ATOM 0 HB3 HIS A 16 -8.270 -6.159 3.282 1.00 0.24 H new ATOM 0 HD2 HIS A 16 -8.094 -9.216 3.579 1.00 0.40 H new ATOM 0 HE1 HIS A 16 -4.951 -8.675 6.366 1.00 0.36 H new ATOM 0 HE2 HIS A 16 -6.673 -10.320 5.466 1.00 0.41 H new ATOM 214 N LEU A 17 -5.498 -5.012 1.088 1.00 0.11 N ATOM 215 CA LEU A 17 -5.029 -3.747 0.543 1.00 0.12 C ATOM 216 C LEU A 17 -4.783 -3.756 -0.956 1.00 0.20 C ATOM 217 O LEU A 17 -4.408 -4.764 -1.554 1.00 0.56 O ATOM 218 CB LEU A 17 -3.770 -3.287 1.274 1.00 0.12 C ATOM 219 CG LEU A 17 -3.938 -3.125 2.784 1.00 0.13 C ATOM 220 CD1 LEU A 17 -2.721 -2.461 3.391 1.00 0.20 C ATOM 221 CD2 LEU A 17 -5.186 -2.321 3.107 1.00 0.10 C ATOM 0 H LEU A 17 -4.794 -5.518 1.626 1.00 0.11 H new ATOM 0 HA LEU A 17 -5.844 -3.042 0.707 1.00 0.12 H new ATOM 0 HB2 LEU A 17 -2.972 -4.005 1.085 1.00 0.12 H new ATOM 0 HB3 LEU A 17 -3.448 -2.335 0.853 1.00 0.12 H new ATOM 0 HG LEU A 17 -4.045 -4.120 3.216 1.00 0.13 H new ATOM 0 HD11 LEU A 17 -2.862 -2.356 4.467 1.00 0.20 H new ATOM 0 HD12 LEU A 17 -1.839 -3.072 3.199 1.00 0.20 H new ATOM 0 HD13 LEU A 17 -2.584 -1.476 2.945 1.00 0.20 H new ATOM 0 HD21 LEU A 17 -5.284 -2.219 4.188 1.00 0.10 H new ATOM 0 HD22 LEU A 17 -5.109 -1.332 2.655 1.00 0.10 H new ATOM 0 HD23 LEU A 17 -6.062 -2.834 2.710 1.00 0.10 H new ATOM 233 N ILE A 18 -4.995 -2.584 -1.518 1.00 0.13 N ATOM 234 CA ILE A 18 -4.821 -2.299 -2.924 1.00 0.11 C ATOM 235 C ILE A 18 -3.481 -1.603 -3.161 1.00 0.10 C ATOM 236 O ILE A 18 -3.071 -0.738 -2.382 1.00 0.10 O ATOM 237 CB ILE A 18 -5.988 -1.415 -3.434 1.00 0.11 C ATOM 238 CG1 ILE A 18 -6.395 -0.370 -2.388 1.00 0.13 C ATOM 239 CG2 ILE A 18 -7.179 -2.276 -3.778 1.00 0.14 C ATOM 240 CD1 ILE A 18 -5.433 0.788 -2.276 1.00 0.10 C ATOM 0 H ILE A 18 -5.306 -1.772 -0.984 1.00 0.13 H new ATOM 0 HA ILE A 18 -4.825 -3.238 -3.478 1.00 0.11 H new ATOM 0 HB ILE A 18 -5.644 -0.892 -4.326 1.00 0.11 H new ATOM 0 HG12 ILE A 18 -7.384 0.014 -2.638 1.00 0.13 H new ATOM 0 HG13 ILE A 18 -6.478 -0.856 -1.416 1.00 0.13 H new ATOM 0 HG21 ILE A 18 -7.993 -1.645 -4.135 1.00 0.14 H new ATOM 0 HG22 ILE A 18 -6.902 -2.986 -4.557 1.00 0.14 H new ATOM 0 HG23 ILE A 18 -7.504 -2.819 -2.891 1.00 0.14 H new ATOM 0 HD11 ILE A 18 -5.789 1.484 -1.517 1.00 0.10 H new ATOM 0 HD12 ILE A 18 -4.448 0.417 -1.995 1.00 0.10 H new ATOM 0 HD13 ILE A 18 -5.367 1.301 -3.236 1.00 0.10 H new ATOM 252 N LYS A 19 -2.794 -1.994 -4.220 1.00 0.11 N ATOM 253 CA LYS A 19 -1.500 -1.417 -4.550 1.00 0.11 C ATOM 254 C LYS A 19 -1.660 0.028 -5.021 1.00 0.10 C ATOM 255 O LYS A 19 -1.953 0.282 -6.193 1.00 0.14 O ATOM 256 CB LYS A 19 -0.819 -2.260 -5.631 1.00 0.14 C ATOM 257 CG LYS A 19 0.550 -1.752 -6.056 1.00 0.16 C ATOM 258 CD LYS A 19 1.590 -1.907 -4.957 1.00 0.21 C ATOM 259 CE LYS A 19 3.000 -1.729 -5.504 1.00 0.28 C ATOM 260 NZ LYS A 19 3.439 -2.899 -6.311 1.00 0.77 N ATOM 0 H LYS A 19 -3.112 -2.713 -4.870 1.00 0.11 H new ATOM 0 HA LYS A 19 -0.876 -1.415 -3.656 1.00 0.11 H new ATOM 0 HB2 LYS A 19 -0.716 -3.282 -5.266 1.00 0.14 H new ATOM 0 HB3 LYS A 19 -1.467 -2.298 -6.507 1.00 0.14 H new ATOM 0 HG2 LYS A 19 0.878 -2.295 -6.942 1.00 0.16 H new ATOM 0 HG3 LYS A 19 0.474 -0.701 -6.336 1.00 0.16 H new ATOM 0 HD2 LYS A 19 1.406 -1.173 -4.173 1.00 0.21 H new ATOM 0 HD3 LYS A 19 1.496 -2.892 -4.500 1.00 0.21 H new ATOM 0 HE2 LYS A 19 3.039 -0.830 -6.119 1.00 0.28 H new ATOM 0 HE3 LYS A 19 3.693 -1.579 -4.676 1.00 0.28 H new ATOM 0 HZ1 LYS A 19 4.143 -3.445 -5.776 1.00 0.77 H new ATOM 0 HZ2 LYS A 19 2.619 -3.503 -6.521 1.00 0.77 H new ATOM 0 HZ3 LYS A 19 3.862 -2.568 -7.201 1.00 0.77 H new ATOM 274 N VAL A 20 -1.460 0.969 -4.108 1.00 0.12 N ATOM 275 CA VAL A 20 -1.574 2.390 -4.432 1.00 0.13 C ATOM 276 C VAL A 20 -0.373 2.843 -5.251 1.00 0.13 C ATOM 277 O VAL A 20 -0.477 3.743 -6.086 1.00 0.15 O ATOM 278 CB VAL A 20 -1.708 3.288 -3.176 1.00 0.14 C ATOM 279 CG1 VAL A 20 -3.144 3.758 -2.990 1.00 0.19 C ATOM 280 CG2 VAL A 20 -1.227 2.564 -1.928 1.00 0.21 C ATOM 0 H VAL A 20 -1.218 0.777 -3.136 1.00 0.12 H new ATOM 0 HA VAL A 20 -2.490 2.502 -5.012 1.00 0.13 H new ATOM 0 HB VAL A 20 -1.075 4.162 -3.331 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -3.209 4.386 -2.102 1.00 0.19 H new ATOM 0 HG12 VAL A 20 -3.455 4.331 -3.863 1.00 0.19 H new ATOM 0 HG13 VAL A 20 -3.797 2.894 -2.872 1.00 0.19 H new ATOM 0 HG21 VAL A 20 -1.333 3.219 -1.063 1.00 0.21 H new ATOM 0 HG22 VAL A 20 -1.823 1.664 -1.777 1.00 0.21 H new ATOM 0 HG23 VAL A 20 -0.179 2.289 -2.048 1.00 0.21 H new ATOM 290 N GLY A 21 0.766 2.214 -5.007 1.00 0.14 N ATOM 291 CA GLY A 21 1.976 2.556 -5.729 1.00 0.17 C ATOM 292 C GLY A 21 3.198 1.899 -5.126 1.00 0.16 C ATOM 293 O GLY A 21 3.095 0.829 -4.527 1.00 0.20 O ATOM 0 H GLY A 21 0.876 1.469 -4.319 1.00 0.14 H new ATOM 0 HA2 GLY A 21 1.876 2.250 -6.770 1.00 0.17 H new ATOM 0 HA3 GLY A 21 2.107 3.638 -5.726 1.00 0.17 H new ATOM 297 N SER A 22 4.346 2.538 -5.273 1.00 0.21 N ATOM 298 CA SER A 22 5.595 2.019 -4.736 1.00 0.23 C ATOM 299 C SER A 22 5.913 2.651 -3.383 1.00 0.29 C ATOM 300 O SER A 22 5.167 3.503 -2.895 1.00 0.57 O ATOM 301 CB SER A 22 6.728 2.270 -5.730 1.00 0.31 C ATOM 302 OG SER A 22 6.610 3.556 -6.316 1.00 1.01 O ATOM 0 H SER A 22 4.440 3.427 -5.765 1.00 0.21 H new ATOM 0 HA SER A 22 5.490 0.945 -4.583 1.00 0.23 H new ATOM 0 HB2 SER A 22 7.689 2.184 -5.222 1.00 0.31 H new ATOM 0 HB3 SER A 22 6.710 1.508 -6.509 1.00 0.31 H new ATOM 0 HG SER A 22 7.346 3.697 -6.948 1.00 1.01 H new ATOM 308 N CYS A 23 7.013 2.222 -2.780 1.00 0.27 N ATOM 309 CA CYS A 23 7.432 2.724 -1.484 1.00 0.30 C ATOM 310 C CYS A 23 8.929 3.022 -1.503 1.00 0.32 C ATOM 311 O CYS A 23 9.528 3.137 -2.572 1.00 0.34 O ATOM 312 CB CYS A 23 7.080 1.692 -0.412 1.00 0.33 C ATOM 313 SG CYS A 23 7.611 2.096 1.287 1.00 1.16 S ATOM 0 H CYS A 23 7.637 1.518 -3.176 1.00 0.27 H new ATOM 0 HA CYS A 23 6.912 3.654 -1.254 1.00 0.30 H new ATOM 0 HB2 CYS A 23 5.999 1.552 -0.411 1.00 0.33 H new ATOM 0 HB3 CYS A 23 7.525 0.738 -0.694 1.00 0.33 H new ATOM 365 N ARG A 27 9.892 -1.085 -1.615 1.00 0.30 N ATOM 366 CA ARG A 27 8.645 -1.511 -1.007 1.00 0.21 C ATOM 367 C ARG A 27 7.451 -1.109 -1.846 1.00 0.17 C ATOM 368 O ARG A 27 7.533 -0.202 -2.673 1.00 0.21 O ATOM 369 CB ARG A 27 8.522 -0.941 0.405 1.00 0.25 C ATOM 370 CG ARG A 27 9.319 -1.720 1.423 1.00 0.27 C ATOM 371 CD ARG A 27 9.301 -1.057 2.788 1.00 0.31 C ATOM 372 NE ARG A 27 10.149 0.132 2.824 1.00 0.37 N ATOM 373 CZ ARG A 27 10.305 0.901 3.901 1.00 0.51 C ATOM 374 NH1 ARG A 27 9.563 0.703 4.982 1.00 0.64 N ATOM 375 NH2 ARG A 27 11.194 1.883 3.888 1.00 0.59 N ATOM 0 HA ARG A 27 8.657 -2.599 -0.950 1.00 0.21 H new ATOM 0 HB2 ARG A 27 8.858 0.096 0.404 1.00 0.25 H new ATOM 0 HB3 ARG A 27 7.472 -0.935 0.699 1.00 0.25 H new ATOM 0 HG2 ARG A 27 8.915 -2.729 1.505 1.00 0.27 H new ATOM 0 HG3 ARG A 27 10.349 -1.816 1.080 1.00 0.27 H new ATOM 0 HD2 ARG A 27 8.278 -0.782 3.045 1.00 0.31 H new ATOM 0 HD3 ARG A 27 9.639 -1.768 3.542 1.00 0.31 H new ATOM 0 HE ARG A 27 10.651 0.389 1.974 1.00 0.37 H new ATOM 0 HH11 ARG A 27 8.867 -0.042 4.993 1.00 0.64 H new ATOM 0 HH12 ARG A 27 9.689 1.296 5.802 1.00 0.64 H new ATOM 0 HH21 ARG A 27 11.758 2.050 3.054 1.00 0.59 H new ATOM 0 HH22 ARG A 27 11.315 2.473 4.712 1.00 0.59 H new ATOM 389 N SER A 28 6.347 -1.785 -1.612 1.00 0.12 N ATOM 390 CA SER A 28 5.115 -1.517 -2.311 1.00 0.10 C ATOM 391 C SER A 28 4.188 -0.722 -1.402 1.00 0.07 C ATOM 392 O SER A 28 4.100 -0.999 -0.206 1.00 0.08 O ATOM 393 CB SER A 28 4.476 -2.840 -2.734 1.00 0.11 C ATOM 394 OG SER A 28 5.227 -3.458 -3.769 1.00 0.68 O ATOM 0 H SER A 28 6.281 -2.539 -0.928 1.00 0.12 H new ATOM 0 HA SER A 28 5.307 -0.928 -3.208 1.00 0.10 H new ATOM 0 HB2 SER A 28 4.413 -3.509 -1.876 1.00 0.11 H new ATOM 0 HB3 SER A 28 3.456 -2.663 -3.075 1.00 0.11 H new ATOM 0 HG SER A 28 4.801 -4.303 -4.022 1.00 0.68 H new ATOM 400 N CYS A 29 3.508 0.264 -1.955 1.00 0.08 N ATOM 401 CA CYS A 29 2.601 1.078 -1.172 1.00 0.08 C ATOM 402 C CYS A 29 1.209 0.484 -1.238 1.00 0.08 C ATOM 403 O CYS A 29 0.687 0.215 -2.324 1.00 0.10 O ATOM 404 CB CYS A 29 2.605 2.527 -1.662 1.00 0.14 C ATOM 405 SG CYS A 29 3.351 3.685 -0.474 1.00 0.72 S ATOM 0 H CYS A 29 3.567 0.520 -2.941 1.00 0.08 H new ATOM 0 HA CYS A 29 2.934 1.086 -0.134 1.00 0.08 H new ATOM 0 HB2 CYS A 29 3.149 2.583 -2.605 1.00 0.14 H new ATOM 0 HB3 CYS A 29 1.580 2.837 -1.867 1.00 0.14 H new ATOM 410 N CYS A 30 0.632 0.241 -0.072 1.00 0.07 N ATOM 411 CA CYS A 30 -0.666 -0.368 0.021 1.00 0.10 C ATOM 412 C CYS A 30 -1.658 0.546 0.700 1.00 0.09 C ATOM 413 O CYS A 30 -1.354 1.220 1.686 1.00 0.14 O ATOM 414 CB CYS A 30 -0.529 -1.670 0.785 1.00 0.13 C ATOM 415 SG CYS A 30 0.951 -2.604 0.290 1.00 0.16 S ATOM 0 H CYS A 30 1.057 0.463 0.828 1.00 0.07 H new ATOM 0 HA CYS A 30 -1.046 -0.560 -0.982 1.00 0.10 H new ATOM 0 HB2 CYS A 30 -0.483 -1.459 1.853 1.00 0.13 H new ATOM 0 HB3 CYS A 30 -1.415 -2.282 0.619 1.00 0.13 H new ATOM 420 N ALA A 31 -2.841 0.543 0.153 1.00 0.10 N ATOM 421 CA ALA A 31 -3.941 1.329 0.641 1.00 0.10 C ATOM 422 C ALA A 31 -5.157 0.437 0.660 1.00 0.09 C ATOM 423 O ALA A 31 -5.080 -0.699 0.215 1.00 0.08 O ATOM 424 CB ALA A 31 -4.157 2.550 -0.230 1.00 0.12 C ATOM 0 H ALA A 31 -3.074 -0.020 -0.665 1.00 0.10 H new ATOM 0 HA ALA A 31 -3.737 1.699 1.646 1.00 0.10 H new ATOM 0 HB1 ALA A 31 -4.994 3.130 0.158 1.00 0.12 H new ATOM 0 HB2 ALA A 31 -3.257 3.164 -0.225 1.00 0.12 H new ATOM 0 HB3 ALA A 31 -4.376 2.235 -1.250 1.00 0.12 H new ATOM 430 N TRP A 32 -6.248 0.904 1.198 1.00 0.09 N ATOM 431 CA TRP A 32 -7.436 0.095 1.273 1.00 0.09 C ATOM 432 C TRP A 32 -8.288 0.194 -0.012 1.00 0.09 C ATOM 433 O TRP A 32 -8.392 1.244 -0.630 1.00 0.15 O ATOM 434 CB TRP A 32 -8.193 0.481 2.529 1.00 0.11 C ATOM 435 CG TRP A 32 -7.727 -0.267 3.730 1.00 0.13 C ATOM 436 CD1 TRP A 32 -6.785 0.108 4.641 1.00 0.21 C ATOM 437 CD2 TRP A 32 -8.171 -1.551 4.111 1.00 0.21 C ATOM 438 NE1 TRP A 32 -6.643 -0.878 5.592 1.00 0.26 N ATOM 439 CE2 TRP A 32 -7.487 -1.914 5.279 1.00 0.26 C ATOM 440 CE3 TRP A 32 -9.097 -2.415 3.564 1.00 0.31 C ATOM 441 CZ2 TRP A 32 -7.708 -3.133 5.915 1.00 0.36 C ATOM 442 CZ3 TRP A 32 -9.322 -3.629 4.184 1.00 0.42 C ATOM 443 CH2 TRP A 32 -8.629 -3.978 5.353 1.00 0.43 C ATOM 0 H TRP A 32 -6.342 1.840 1.592 1.00 0.09 H new ATOM 0 HA TRP A 32 -7.166 -0.959 1.340 1.00 0.09 H new ATOM 0 HB2 TRP A 32 -8.078 1.551 2.704 1.00 0.11 H new ATOM 0 HB3 TRP A 32 -9.257 0.295 2.380 1.00 0.11 H new ATOM 0 HD1 TRP A 32 -6.234 1.037 4.620 1.00 0.21 H new ATOM 0 HE1 TRP A 32 -6.015 -0.844 6.395 1.00 0.26 H new ATOM 0 HE3 TRP A 32 -9.636 -2.147 2.667 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.175 -3.402 6.815 1.00 0.36 H new ATOM 0 HZ3 TRP A 32 -10.040 -4.318 3.764 1.00 0.42 H new ATOM 0 HH2 TRP A 32 -8.825 -4.932 5.819 1.00 0.43 H new ATOM 454 N PRO A 33 -8.840 -0.947 -0.458 1.00 0.13 N ATOM 455 CA PRO A 33 -9.635 -1.083 -1.704 1.00 0.15 C ATOM 456 C PRO A 33 -10.836 -0.142 -1.884 1.00 0.19 C ATOM 457 O PRO A 33 -11.252 0.077 -3.021 1.00 0.27 O ATOM 458 CB PRO A 33 -10.159 -2.523 -1.637 1.00 0.17 C ATOM 459 CG PRO A 33 -9.909 -2.968 -0.239 1.00 0.21 C ATOM 460 CD PRO A 33 -8.668 -2.252 0.180 1.00 0.25 C ATOM 0 HA PRO A 33 -8.990 -0.826 -2.544 1.00 0.15 H new ATOM 0 HB2 PRO A 33 -11.221 -2.567 -1.880 1.00 0.17 H new ATOM 0 HB3 PRO A 33 -9.642 -3.163 -2.352 1.00 0.17 H new ATOM 0 HG2 PRO A 33 -10.747 -2.717 0.411 1.00 0.21 H new ATOM 0 HG3 PRO A 33 -9.778 -4.049 -0.187 1.00 0.21 H new ATOM 0 HD2 PRO A 33 -8.591 -2.169 1.264 1.00 0.25 H new ATOM 0 HD3 PRO A 33 -7.768 -2.760 -0.166 1.00 0.25 H new ATOM 468 N TRP A 34 -11.427 0.351 -0.798 1.00 0.17 N ATOM 469 CA TRP A 34 -12.628 1.212 -0.879 1.00 0.21 C ATOM 470 C TRP A 34 -12.793 1.927 -2.224 1.00 0.25 C ATOM 471 O TRP A 34 -13.911 2.095 -2.708 1.00 0.32 O ATOM 472 CB TRP A 34 -12.651 2.264 0.241 1.00 0.21 C ATOM 473 CG TRP A 34 -11.323 2.487 0.874 1.00 0.17 C ATOM 474 CD1 TRP A 34 -10.998 2.214 2.162 1.00 0.17 C ATOM 475 CD2 TRP A 34 -10.136 3.014 0.262 1.00 0.15 C ATOM 476 NE1 TRP A 34 -9.697 2.522 2.387 1.00 0.16 N ATOM 477 CE2 TRP A 34 -9.137 2.999 1.239 1.00 0.14 C ATOM 478 CE3 TRP A 34 -9.813 3.482 -1.013 1.00 0.16 C ATOM 479 CZ2 TRP A 34 -7.838 3.421 0.986 1.00 0.15 C ATOM 480 CZ3 TRP A 34 -8.529 3.901 -1.269 1.00 0.16 C ATOM 481 CH2 TRP A 34 -7.553 3.861 -0.280 1.00 0.15 C ATOM 0 H TRP A 34 -11.102 0.175 0.153 1.00 0.17 H new ATOM 0 HA TRP A 34 -13.463 0.521 -0.765 1.00 0.21 H new ATOM 0 HB2 TRP A 34 -13.014 3.208 -0.166 1.00 0.21 H new ATOM 0 HB3 TRP A 34 -13.362 1.953 1.007 1.00 0.21 H new ATOM 0 HD1 TRP A 34 -11.676 1.811 2.900 1.00 0.17 H new ATOM 0 HE1 TRP A 34 -9.212 2.414 3.278 1.00 0.16 H new ATOM 0 HE3 TRP A 34 -10.563 3.514 -1.789 1.00 0.16 H new ATOM 0 HZ2 TRP A 34 -7.082 3.403 1.757 1.00 0.15 H new ATOM 0 HZ3 TRP A 34 -8.275 4.267 -2.253 1.00 0.16 H new ATOM 0 HH2 TRP A 34 -6.549 4.183 -0.514 1.00 0.15 H new ATOM 492 N ASN A 35 -11.693 2.371 -2.803 1.00 0.23 N ATOM 493 CA ASN A 35 -11.719 3.107 -4.060 1.00 0.28 C ATOM 494 C ASN A 35 -10.357 3.020 -4.731 1.00 0.31 C ATOM 495 O ASN A 35 -9.852 4.010 -5.266 1.00 0.61 O ATOM 496 CB ASN A 35 -12.015 4.591 -3.798 1.00 0.35 C ATOM 497 CG ASN A 35 -12.767 4.848 -2.507 1.00 0.80 C ATOM 498 OD1 ASN A 35 -13.981 4.648 -2.417 1.00 1.90 O ATOM 499 ND2 ASN A 35 -12.040 5.293 -1.488 1.00 0.41 N ATOM 0 H ASN A 35 -10.758 2.234 -2.419 1.00 0.23 H new ATOM 0 HA ASN A 35 -12.492 2.674 -4.695 1.00 0.28 H new ATOM 0 HB2 ASN A 35 -11.074 5.141 -3.775 1.00 0.35 H new ATOM 0 HB3 ASN A 35 -12.596 4.988 -4.631 1.00 0.35 H new ATOM 0 HD21 ASN A 35 -12.484 5.482 -0.589 1.00 0.41 H new ATOM 0 HD22 ASN A 35 -11.038 5.445 -1.604 1.00 0.41 H new ATOM 506 N ALA A 36 -9.747 1.856 -4.685 1.00 0.36 N ATOM 507 CA ALA A 36 -8.433 1.682 -5.272 1.00 0.38 C ATOM 508 C ALA A 36 -8.284 0.288 -5.860 1.00 0.56 C ATOM 509 O ALA A 36 -9.269 -0.478 -5.818 1.00 1.32 O ATOM 510 CB ALA A 36 -7.367 1.953 -4.223 1.00 0.34 C ATOM 511 OXT ALA A 36 -7.194 -0.034 -6.374 1.00 1.24 O ATOM 0 H ALA A 36 -10.136 1.019 -4.250 1.00 0.36 H new ATOM 0 HA ALA A 36 -8.310 2.394 -6.088 1.00 0.38 H new ATOM 0 HB1 ALA A 36 -6.380 1.822 -4.665 1.00 0.34 H new ATOM 0 HB2 ALA A 36 -7.468 2.975 -3.857 1.00 0.34 H new ATOM 0 HB3 ALA A 36 -7.488 1.257 -3.393 1.00 0.34 H new