USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= -0.0375 (180deg=-0.326) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 163:sc= 1.18 (180deg=0.936) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 170:sc= 0 USER MOD Single : A 19 SER OG : rot 65:sc= -2.12! USER MOD Single : A 20 HIS : no HD1:sc= -0.131 X(o=-0.13,f=-0.31) USER MOD Single : A 23 LYS NZ :NH3+ 150:sc= -1.22 (180deg=-1.58) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 -10.599 1.709 0.789 1.00 2.07 N ATOM 28 CA LYS A 2 -10.154 1.622 -0.587 1.00 1.95 C ATOM 29 C LYS A 2 -10.234 0.171 -1.059 1.00 1.65 C ATOM 30 O LYS A 2 -11.127 -0.197 -1.825 1.00 1.89 O ATOM 31 CB LYS A 2 -8.716 2.140 -0.687 1.00 2.32 C ATOM 32 CG LYS A 2 -8.437 3.017 -1.899 1.00 2.94 C ATOM 33 CD LYS A 2 -8.713 2.297 -3.207 1.00 3.78 C ATOM 34 CE LYS A 2 -8.362 3.170 -4.398 1.00 4.77 C ATOM 35 NZ LYS A 2 -8.609 2.480 -5.689 1.00 5.53 N ATOM 0 HA LYS A 2 -10.795 2.232 -1.224 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -8.485 2.707 0.215 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -8.038 1.287 -0.710 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -9.052 3.915 -1.844 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -7.397 3.342 -1.878 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -8.135 1.374 -3.246 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -9.765 2.016 -3.256 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -8.949 4.088 -4.360 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -7.313 3.460 -4.338 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -8.356 3.113 -6.475 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -8.030 1.618 -5.738 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -9.615 2.226 -5.760 1.00 5.53 H new ATOM 49 N CYS A 3 -9.299 -0.639 -0.576 1.00 1.55 N ATOM 50 CA CYS A 3 -9.244 -2.069 -0.866 1.00 1.38 C ATOM 51 C CYS A 3 -8.147 -2.713 -0.018 1.00 1.24 C ATOM 52 O CYS A 3 -7.664 -2.096 0.934 1.00 2.20 O ATOM 53 CB CYS A 3 -9.020 -2.346 -2.368 1.00 1.52 C ATOM 54 SG CYS A 3 -8.309 -0.958 -3.323 1.00 1.84 S ATOM 0 H CYS A 3 -8.548 -0.318 0.036 1.00 1.55 H new ATOM 0 HA CYS A 3 -10.207 -2.511 -0.610 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -8.361 -3.208 -2.467 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -9.975 -2.622 -2.816 1.00 1.52 H new ATOM 59 N ASN A 4 -7.741 -3.928 -0.357 1.00 0.70 N ATOM 60 CA ASN A 4 -6.759 -4.652 0.448 1.00 0.87 C ATOM 61 C ASN A 4 -5.361 -4.483 -0.107 1.00 0.68 C ATOM 62 O ASN A 4 -4.739 -3.445 0.087 1.00 1.02 O ATOM 63 CB ASN A 4 -7.117 -6.137 0.555 1.00 1.25 C ATOM 64 CG ASN A 4 -8.386 -6.370 1.351 1.00 2.18 C ATOM 65 OD1 ASN A 4 -8.349 -6.493 2.575 1.00 2.90 O ATOM 66 ND2 ASN A 4 -9.514 -6.438 0.665 1.00 2.72 N ATOM 0 H ASN A 4 -8.072 -4.434 -1.179 1.00 0.70 H new ATOM 0 HA ASN A 4 -6.780 -4.223 1.450 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -7.238 -6.552 -0.446 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -6.293 -6.674 1.025 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -10.397 -6.598 1.150 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -9.501 -6.331 -0.349 1.00 2.72 H new ATOM 73 N PHE A 5 -4.869 -5.487 -0.806 1.00 0.48 N ATOM 74 CA PHE A 5 -3.508 -5.456 -1.305 1.00 0.38 C ATOM 75 C PHE A 5 -3.364 -4.432 -2.428 1.00 0.34 C ATOM 76 O PHE A 5 -4.288 -4.227 -3.218 1.00 0.42 O ATOM 77 CB PHE A 5 -3.073 -6.854 -1.745 1.00 0.52 C ATOM 78 CG PHE A 5 -4.100 -7.585 -2.570 1.00 0.80 C ATOM 79 CD1 PHE A 5 -4.299 -7.273 -3.904 1.00 1.02 C ATOM 80 CD2 PHE A 5 -4.871 -8.584 -2.000 1.00 1.16 C ATOM 81 CE1 PHE A 5 -5.245 -7.943 -4.654 1.00 1.41 C ATOM 82 CE2 PHE A 5 -5.817 -9.258 -2.745 1.00 1.54 C ATOM 83 CZ PHE A 5 -6.005 -8.936 -4.073 1.00 1.62 C ATOM 0 H PHE A 5 -5.389 -6.332 -1.041 1.00 0.48 H new ATOM 0 HA PHE A 5 -2.844 -5.142 -0.500 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -2.151 -6.772 -2.321 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -2.844 -7.447 -0.860 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -3.707 -6.496 -4.364 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -4.730 -8.839 -0.960 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -5.389 -7.690 -5.694 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -6.410 -10.037 -2.289 1.00 1.54 H new ATOM 0 HZ PHE A 5 -6.746 -9.461 -4.657 1.00 1.62 H new ATOM 93 N LEU A 6 -2.201 -3.780 -2.465 1.00 0.36 N ATOM 94 CA LEU A 6 -1.935 -2.677 -3.391 1.00 0.46 C ATOM 95 C LEU A 6 -2.945 -1.559 -3.171 1.00 0.51 C ATOM 96 O LEU A 6 -3.349 -0.870 -4.113 1.00 0.70 O ATOM 97 CB LEU A 6 -1.991 -3.140 -4.853 1.00 0.50 C ATOM 98 CG LEU A 6 -0.916 -4.147 -5.289 1.00 0.54 C ATOM 99 CD1 LEU A 6 0.461 -3.726 -4.803 1.00 0.65 C ATOM 100 CD2 LEU A 6 -1.250 -5.548 -4.807 1.00 0.60 C ATOM 0 H LEU A 6 -1.416 -4.002 -1.853 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.928 -2.311 -3.190 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.970 -3.584 -5.034 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -1.917 -2.261 -5.493 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.900 -4.159 -6.379 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.201 -4.458 -5.127 1.00 0.65 H new ATOM 0 HD12 LEU A 6 0.711 -2.750 -5.218 1.00 0.65 H new ATOM 0 HD13 LEU A 6 0.461 -3.668 -3.715 1.00 0.65 H new ATOM 0 HD21 LEU A 6 -0.472 -6.239 -5.130 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -1.311 -5.553 -3.719 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -2.207 -5.858 -5.226 1.00 0.60 H new ATOM 112 N CYS A 7 -3.326 -1.364 -1.918 1.00 0.44 N ATOM 113 CA CYS A 7 -4.466 -0.508 -1.591 1.00 0.51 C ATOM 114 C CYS A 7 -4.392 -0.007 -0.156 1.00 0.51 C ATOM 115 O CYS A 7 -4.814 1.104 0.157 1.00 0.75 O ATOM 116 CB CYS A 7 -5.754 -1.306 -1.783 1.00 0.54 C ATOM 117 SG CYS A 7 -6.344 -1.416 -3.496 1.00 1.35 S ATOM 0 H CYS A 7 -2.867 -1.784 -1.110 1.00 0.44 H new ATOM 0 HA CYS A 7 -4.449 0.359 -2.252 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.597 -2.316 -1.404 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -6.537 -0.854 -1.174 1.00 0.54 H new ATOM 122 N LYS A 8 -3.866 -0.861 0.696 1.00 0.44 N ATOM 123 CA LYS A 8 -3.695 -0.599 2.116 1.00 0.43 C ATOM 124 C LYS A 8 -2.812 -1.706 2.633 1.00 0.55 C ATOM 125 O LYS A 8 -1.891 -1.501 3.424 1.00 1.05 O ATOM 126 CB LYS A 8 -5.050 -0.602 2.832 1.00 0.47 C ATOM 127 CG LYS A 8 -4.965 -0.504 4.340 1.00 0.60 C ATOM 128 CD LYS A 8 -6.347 -0.655 4.944 1.00 0.84 C ATOM 129 CE LYS A 8 -6.309 -0.725 6.455 1.00 1.55 C ATOM 130 NZ LYS A 8 -5.528 -1.890 6.944 1.00 2.26 N ATOM 0 H LYS A 8 -3.535 -1.784 0.415 1.00 0.44 H new ATOM 0 HA LYS A 8 -3.251 0.380 2.294 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.645 0.232 2.460 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.583 -1.516 2.570 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -4.303 -1.278 4.727 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -4.536 0.456 4.627 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -6.969 0.186 4.637 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -6.816 -1.558 4.552 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -5.873 0.193 6.849 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -7.327 -0.785 6.840 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -5.759 -2.069 7.942 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -5.765 -2.729 6.378 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -4.512 -1.689 6.855 1.00 2.26 H new ATOM 144 N LEU A 9 -3.140 -2.890 2.144 1.00 0.36 N ATOM 145 CA LEU A 9 -2.265 -4.035 2.179 1.00 0.54 C ATOM 146 C LEU A 9 -1.410 -3.972 0.930 1.00 0.71 C ATOM 147 O LEU A 9 -1.637 -3.099 0.082 1.00 1.52 O ATOM 148 CB LEU A 9 -3.056 -5.348 2.210 1.00 0.55 C ATOM 149 CG LEU A 9 -3.737 -5.692 3.542 1.00 0.77 C ATOM 150 CD1 LEU A 9 -4.812 -4.678 3.884 1.00 1.04 C ATOM 151 CD2 LEU A 9 -4.325 -7.094 3.489 1.00 1.17 C ATOM 0 H LEU A 9 -4.041 -3.079 1.704 1.00 0.36 H new ATOM 0 HA LEU A 9 -1.656 -4.013 3.083 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.820 -5.307 1.434 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -2.380 -6.162 1.949 1.00 0.55 H new ATOM 0 HG LEU A 9 -2.982 -5.658 4.327 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -5.277 -4.947 4.832 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -4.365 -3.688 3.967 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.568 -4.670 3.099 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -4.804 -7.324 4.441 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -5.063 -7.149 2.688 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -3.530 -7.815 3.300 1.00 1.17 H new ATOM 163 N LYS A 10 -0.537 -4.954 0.762 1.00 0.46 N ATOM 164 CA LYS A 10 0.666 -4.823 -0.079 1.00 0.57 C ATOM 165 C LYS A 10 1.040 -3.338 -0.244 1.00 0.77 C ATOM 166 O LYS A 10 0.897 -2.569 0.701 1.00 1.83 O ATOM 167 CB LYS A 10 0.468 -5.513 -1.430 1.00 0.67 C ATOM 168 CG LYS A 10 1.775 -6.053 -1.999 1.00 1.07 C ATOM 169 CD LYS A 10 1.580 -6.843 -3.282 1.00 1.20 C ATOM 170 CE LYS A 10 0.699 -8.061 -3.064 1.00 1.11 C ATOM 171 NZ LYS A 10 0.672 -8.944 -4.260 1.00 1.42 N ATOM 0 H LYS A 10 -0.634 -5.869 1.201 1.00 0.46 H new ATOM 0 HA LYS A 10 1.497 -5.325 0.417 1.00 0.57 H new ATOM 0 HB2 LYS A 10 -0.243 -6.332 -1.317 1.00 0.67 H new ATOM 0 HB3 LYS A 10 0.031 -4.807 -2.136 1.00 0.67 H new ATOM 0 HG2 LYS A 10 2.453 -5.221 -2.190 1.00 1.07 H new ATOM 0 HG3 LYS A 10 2.253 -6.690 -1.255 1.00 1.07 H new ATOM 0 HD2 LYS A 10 1.132 -6.201 -4.040 1.00 1.20 H new ATOM 0 HD3 LYS A 10 2.550 -7.160 -3.665 1.00 1.20 H new ATOM 0 HE2 LYS A 10 1.063 -8.624 -2.205 1.00 1.11 H new ATOM 0 HE3 LYS A 10 -0.315 -7.739 -2.827 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 0.060 -9.764 -4.072 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 0.301 -8.414 -5.074 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 1.636 -9.272 -4.471 1.00 1.42 H new ATOM 185 N GLU A 11 1.533 -2.923 -1.408 1.00 0.65 N ATOM 186 CA GLU A 11 1.785 -1.500 -1.625 1.00 0.62 C ATOM 187 C GLU A 11 2.271 -1.207 -3.036 1.00 0.73 C ATOM 188 O GLU A 11 2.661 -2.103 -3.778 1.00 1.08 O ATOM 189 CB GLU A 11 2.821 -0.964 -0.641 1.00 1.17 C ATOM 190 CG GLU A 11 4.246 -1.361 -0.972 1.00 2.19 C ATOM 191 CD GLU A 11 4.531 -2.835 -0.795 1.00 3.07 C ATOM 192 OE1 GLU A 11 4.758 -3.264 0.350 1.00 3.61 O ATOM 193 OE2 GLU A 11 4.563 -3.559 -1.811 1.00 3.65 O ATOM 0 H GLU A 11 1.761 -3.531 -2.195 1.00 0.65 H new ATOM 0 HA GLU A 11 0.828 -1.002 -1.469 1.00 0.62 H new ATOM 0 HB2 GLU A 11 2.754 0.124 -0.615 1.00 1.17 H new ATOM 0 HB3 GLU A 11 2.577 -1.323 0.359 1.00 1.17 H new ATOM 0 HG2 GLU A 11 4.460 -1.082 -2.004 1.00 2.19 H new ATOM 0 HG3 GLU A 11 4.927 -0.791 -0.340 1.00 2.19 H new ATOM 200 N LYS A 12 2.276 0.069 -3.373 1.00 0.81 N ATOM 201 CA LYS A 12 2.789 0.537 -4.644 1.00 1.17 C ATOM 202 C LYS A 12 3.253 1.972 -4.469 1.00 1.32 C ATOM 203 O LYS A 12 2.848 2.639 -3.512 1.00 2.11 O ATOM 204 CB LYS A 12 1.720 0.438 -5.741 1.00 1.38 C ATOM 205 CG LYS A 12 0.605 1.467 -5.633 1.00 1.40 C ATOM 206 CD LYS A 12 -0.762 0.805 -5.689 1.00 1.23 C ATOM 207 CE LYS A 12 -1.869 1.819 -5.927 1.00 1.45 C ATOM 208 NZ LYS A 12 -3.196 1.165 -6.077 1.00 1.86 N ATOM 0 H LYS A 12 1.923 0.812 -2.770 1.00 0.81 H new ATOM 0 HA LYS A 12 3.625 -0.089 -4.956 1.00 1.17 H new ATOM 0 HB2 LYS A 12 2.203 0.546 -6.712 1.00 1.38 H new ATOM 0 HB3 LYS A 12 1.280 -0.559 -5.713 1.00 1.38 H new ATOM 0 HG2 LYS A 12 0.706 2.020 -4.699 1.00 1.40 H new ATOM 0 HG3 LYS A 12 0.695 2.191 -6.443 1.00 1.40 H new ATOM 0 HD2 LYS A 12 -0.773 0.060 -6.485 1.00 1.23 H new ATOM 0 HD3 LYS A 12 -0.948 0.276 -4.755 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -1.903 2.522 -5.095 1.00 1.45 H new ATOM 0 HE3 LYS A 12 -1.645 2.397 -6.824 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -3.948 1.872 -5.949 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -3.272 0.747 -7.026 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -3.298 0.418 -5.360 1.00 1.86 H new ATOM 222 N LEU A 13 4.110 2.434 -5.368 1.00 1.21 N ATOM 223 CA LEU A 13 4.657 3.784 -5.283 1.00 1.25 C ATOM 224 C LEU A 13 3.556 4.825 -5.462 1.00 1.08 C ATOM 225 O LEU A 13 3.225 5.214 -6.586 1.00 1.49 O ATOM 226 CB LEU A 13 5.749 3.982 -6.335 1.00 1.56 C ATOM 227 CG LEU A 13 6.896 2.968 -6.284 1.00 1.95 C ATOM 228 CD1 LEU A 13 7.943 3.294 -7.335 1.00 2.30 C ATOM 229 CD2 LEU A 13 7.526 2.936 -4.901 1.00 2.53 C ATOM 0 H LEU A 13 4.443 1.894 -6.167 1.00 1.21 H new ATOM 0 HA LEU A 13 5.095 3.914 -4.293 1.00 1.25 H new ATOM 0 HB2 LEU A 13 5.291 3.939 -7.323 1.00 1.56 H new ATOM 0 HB3 LEU A 13 6.165 4.983 -6.220 1.00 1.56 H new ATOM 0 HG LEU A 13 6.486 1.981 -6.497 1.00 1.95 H new ATOM 0 HD11 LEU A 13 8.750 2.563 -7.284 1.00 2.30 H new ATOM 0 HD12 LEU A 13 7.487 3.262 -8.325 1.00 2.30 H new ATOM 0 HD13 LEU A 13 8.344 4.291 -7.152 1.00 2.30 H new ATOM 0 HD21 LEU A 13 8.338 2.209 -4.888 1.00 2.53 H new ATOM 0 HD22 LEU A 13 7.919 3.923 -4.657 1.00 2.53 H new ATOM 0 HD23 LEU A 13 6.774 2.653 -4.165 1.00 2.53 H new ATOM 241 N ARG A 14 2.987 5.255 -4.344 1.00 0.85 N ATOM 242 CA ARG A 14 1.898 6.219 -4.353 1.00 0.78 C ATOM 243 C ARG A 14 1.947 7.104 -3.114 1.00 0.70 C ATOM 244 O ARG A 14 1.790 8.320 -3.221 1.00 1.17 O ATOM 245 CB ARG A 14 0.545 5.509 -4.409 1.00 0.82 C ATOM 246 CG ARG A 14 -0.630 6.475 -4.389 1.00 1.09 C ATOM 247 CD ARG A 14 -0.601 7.396 -5.596 1.00 1.35 C ATOM 248 NE ARG A 14 -1.619 8.439 -5.522 1.00 1.91 N ATOM 249 CZ ARG A 14 -1.422 9.694 -5.927 1.00 2.53 C ATOM 250 NH1 ARG A 14 -0.243 10.060 -6.422 1.00 2.74 N ATOM 251 NH2 ARG A 14 -2.403 10.583 -5.834 1.00 3.29 N ATOM 0 H ARG A 14 3.266 4.947 -3.412 1.00 0.85 H new ATOM 0 HA ARG A 14 2.016 6.839 -5.242 1.00 0.78 H new ATOM 0 HB2 ARG A 14 0.495 4.903 -5.313 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.463 4.827 -3.563 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -1.565 5.915 -4.377 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -0.602 7.068 -3.475 1.00 1.09 H new ATOM 0 HD2 ARG A 14 0.383 7.857 -5.675 1.00 1.35 H new ATOM 0 HD3 ARG A 14 -0.751 6.809 -6.502 1.00 1.35 H new ATOM 0 HE ARG A 14 -2.532 8.194 -5.139 1.00 1.91 H new ATOM 0 HH11 ARG A 14 0.514 9.380 -6.493 1.00 2.74 H new ATOM 0 HH12 ARG A 14 -0.096 11.021 -6.731 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -3.308 10.306 -5.453 1.00 3.29 H new ATOM 0 HH22 ARG A 14 -2.252 11.543 -6.144 1.00 3.29 H new ATOM 265 N THR A 15 2.141 6.485 -1.948 1.00 0.64 N ATOM 266 CA THR A 15 2.232 7.216 -0.686 1.00 0.80 C ATOM 267 C THR A 15 0.860 7.731 -0.255 1.00 0.76 C ATOM 268 O THR A 15 0.482 8.866 -0.564 1.00 1.63 O ATOM 269 CB THR A 15 3.182 8.406 -0.806 1.00 1.58 C ATOM 270 OG1 THR A 15 4.405 8.007 -1.434 1.00 2.32 O ATOM 271 CG2 THR A 15 3.480 9.022 0.554 1.00 2.42 C ATOM 0 H THR A 15 2.238 5.474 -1.853 1.00 0.64 H new ATOM 0 HA THR A 15 2.615 6.520 0.060 1.00 0.80 H new ATOM 0 HB THR A 15 2.689 9.159 -1.421 1.00 1.58 H new ATOM 0 HG1 THR A 15 5.003 8.780 -1.506 1.00 2.32 H new ATOM 0 HG21 THR A 15 4.159 9.866 0.430 1.00 2.42 H new ATOM 0 HG22 THR A 15 2.551 9.367 1.009 1.00 2.42 H new ATOM 0 HG23 THR A 15 3.943 8.275 1.198 1.00 2.42 H new ATOM 279 N VAL A 16 0.126 6.890 0.455 1.00 0.50 N ATOM 280 CA VAL A 16 -1.226 7.208 0.897 1.00 0.96 C ATOM 281 C VAL A 16 -1.783 5.977 1.628 1.00 0.62 C ATOM 282 O VAL A 16 -0.999 5.206 2.183 1.00 0.69 O ATOM 283 CB VAL A 16 -2.107 7.633 -0.318 1.00 1.80 C ATOM 284 CG1 VAL A 16 -2.505 6.444 -1.182 1.00 2.68 C ATOM 285 CG2 VAL A 16 -3.321 8.451 0.117 1.00 2.46 C ATOM 0 H VAL A 16 0.449 5.966 0.742 1.00 0.50 H new ATOM 0 HA VAL A 16 -1.226 8.054 1.584 1.00 0.96 H new ATOM 0 HB VAL A 16 -1.491 8.282 -0.940 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -3.117 6.789 -2.015 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -1.609 5.958 -1.567 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -3.074 5.733 -0.583 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -3.907 8.726 -0.760 1.00 2.46 H new ATOM 0 HG22 VAL A 16 -3.936 7.858 0.793 1.00 2.46 H new ATOM 0 HG23 VAL A 16 -2.987 9.354 0.628 1.00 2.46 H new ATOM 295 N ILE A 17 -3.103 5.788 1.644 1.00 0.54 N ATOM 296 CA ILE A 17 -3.711 4.600 2.236 1.00 0.52 C ATOM 297 C ILE A 17 -3.074 3.324 1.670 1.00 0.50 C ATOM 298 O ILE A 17 -2.957 2.320 2.369 1.00 0.63 O ATOM 299 CB ILE A 17 -5.246 4.581 2.003 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.870 3.284 2.528 1.00 1.03 C ATOM 301 CG2 ILE A 17 -5.575 4.767 0.527 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.707 3.085 4.019 1.00 0.96 C ATOM 0 H ILE A 17 -3.774 6.448 1.251 1.00 0.54 H new ATOM 0 HA ILE A 17 -3.529 4.635 3.310 1.00 0.52 H new ATOM 0 HB ILE A 17 -5.674 5.415 2.560 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -6.932 3.279 2.285 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -5.420 2.439 2.007 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -6.656 4.750 0.390 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -5.181 5.724 0.184 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -5.123 3.961 -0.051 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.175 2.146 4.314 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -4.646 3.056 4.268 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -6.183 3.909 4.550 1.00 0.96 H new ATOM 314 N THR A 18 -2.648 3.389 0.411 1.00 0.57 N ATOM 315 CA THR A 18 -1.954 2.293 -0.227 1.00 0.73 C ATOM 316 C THR A 18 -0.725 1.887 0.572 1.00 0.85 C ATOM 317 O THR A 18 -0.638 0.765 1.071 1.00 1.38 O ATOM 318 CB THR A 18 -1.518 2.691 -1.640 1.00 0.92 C ATOM 319 OG1 THR A 18 -2.636 3.204 -2.374 1.00 1.01 O ATOM 320 CG2 THR A 18 -0.933 1.504 -2.368 1.00 1.26 C ATOM 0 H THR A 18 -2.778 4.205 -0.188 1.00 0.57 H new ATOM 0 HA THR A 18 -2.642 1.449 -0.276 1.00 0.73 H new ATOM 0 HB THR A 18 -0.755 3.465 -1.559 1.00 0.92 H new ATOM 0 HG1 THR A 18 -2.322 3.603 -3.212 1.00 1.01 H new ATOM 0 HG21 THR A 18 -0.629 1.806 -3.370 1.00 1.26 H new ATOM 0 HG22 THR A 18 -0.066 1.133 -1.822 1.00 1.26 H new ATOM 0 HG23 THR A 18 -1.682 0.715 -2.438 1.00 1.26 H new ATOM 328 N SER A 19 0.221 2.807 0.694 1.00 0.55 N ATOM 329 CA SER A 19 1.418 2.559 1.471 1.00 0.65 C ATOM 330 C SER A 19 1.144 2.757 2.967 1.00 0.57 C ATOM 331 O SER A 19 1.793 3.572 3.629 1.00 0.68 O ATOM 332 CB SER A 19 2.521 3.499 0.992 1.00 0.82 C ATOM 333 OG SER A 19 2.065 4.841 0.991 1.00 1.58 O ATOM 0 H SER A 19 0.179 3.731 0.263 1.00 0.55 H new ATOM 0 HA SER A 19 1.736 1.526 1.330 1.00 0.65 H new ATOM 0 HB2 SER A 19 3.393 3.406 1.640 1.00 0.82 H new ATOM 0 HB3 SER A 19 2.838 3.216 -0.012 1.00 0.82 H new ATOM 0 HG SER A 19 1.879 5.124 1.911 1.00 1.58 H new ATOM 339 N HIS A 20 0.162 2.031 3.493 1.00 0.50 N ATOM 340 CA HIS A 20 -0.173 2.133 4.905 1.00 0.48 C ATOM 341 C HIS A 20 0.607 1.109 5.728 1.00 0.47 C ATOM 342 O HIS A 20 1.493 1.479 6.500 1.00 0.71 O ATOM 343 CB HIS A 20 -1.678 1.969 5.122 1.00 0.51 C ATOM 344 CG HIS A 20 -2.148 2.503 6.442 1.00 0.78 C ATOM 345 ND1 HIS A 20 -1.609 3.626 7.037 1.00 1.51 N ATOM 346 CD2 HIS A 20 -3.109 2.060 7.284 1.00 1.50 C ATOM 347 CE1 HIS A 20 -2.218 3.844 8.187 1.00 1.65 C ATOM 348 NE2 HIS A 20 -3.132 2.910 8.359 1.00 1.62 N ATOM 0 H HIS A 20 -0.410 1.371 2.966 1.00 0.50 H new ATOM 0 HA HIS A 20 0.113 3.128 5.246 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -2.212 2.480 4.320 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.935 0.912 5.053 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -3.741 1.197 7.137 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -2.004 4.651 8.872 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -3.756 2.832 9.162 1.00 1.62 H new ATOM 357 N ILE A 21 0.283 -0.169 5.570 1.00 0.43 N ATOM 358 CA ILE A 21 0.996 -1.220 6.291 1.00 0.57 C ATOM 359 C ILE A 21 1.964 -1.937 5.353 1.00 0.70 C ATOM 360 O ILE A 21 2.927 -2.572 5.792 1.00 1.77 O ATOM 361 CB ILE A 21 0.028 -2.243 6.942 1.00 0.75 C ATOM 362 CG1 ILE A 21 0.788 -3.248 7.812 1.00 1.53 C ATOM 363 CG2 ILE A 21 -0.785 -2.977 5.886 1.00 1.22 C ATOM 364 CD1 ILE A 21 1.534 -2.617 8.966 1.00 2.22 C ATOM 0 H ILE A 21 -0.461 -0.502 4.956 1.00 0.43 H new ATOM 0 HA ILE A 21 1.555 -0.742 7.096 1.00 0.57 H new ATOM 0 HB ILE A 21 -0.656 -1.683 7.579 1.00 0.75 H new ATOM 0 HG12 ILE A 21 0.083 -3.980 8.205 1.00 1.53 H new ATOM 0 HG13 ILE A 21 1.497 -3.792 7.187 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -1.455 -3.687 6.371 1.00 1.22 H new ATOM 0 HG22 ILE A 21 -1.371 -2.258 5.314 1.00 1.22 H new ATOM 0 HG23 ILE A 21 -0.112 -3.512 5.216 1.00 1.22 H new ATOM 0 HD11 ILE A 21 2.047 -3.392 9.535 1.00 2.22 H new ATOM 0 HD12 ILE A 21 2.265 -1.906 8.581 1.00 2.22 H new ATOM 0 HD13 ILE A 21 0.829 -2.097 9.615 1.00 2.22 H new ATOM 376 N ASP A 22 1.696 -1.795 4.056 1.00 0.64 N ATOM 377 CA ASP A 22 2.508 -2.383 2.994 1.00 0.61 C ATOM 378 C ASP A 22 2.581 -3.903 3.133 1.00 0.59 C ATOM 379 O ASP A 22 1.917 -4.494 3.987 1.00 0.70 O ATOM 380 CB ASP A 22 3.936 -1.812 2.989 1.00 0.83 C ATOM 381 CG ASP A 22 4.031 -0.346 3.380 1.00 1.46 C ATOM 382 OD1 ASP A 22 3.376 0.491 2.712 1.00 2.12 O ATOM 383 OD2 ASP A 22 4.725 -0.016 4.362 1.00 1.93 O ATOM 0 H ASP A 22 0.899 -1.261 3.710 1.00 0.64 H new ATOM 0 HA ASP A 22 2.022 -2.128 2.052 1.00 0.61 H new ATOM 0 HB2 ASP A 22 4.550 -2.398 3.673 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.360 -1.937 1.993 1.00 0.83 H new ATOM 388 N LYS A 23 3.361 -4.546 2.270 1.00 0.60 N ATOM 389 CA LYS A 23 3.742 -5.934 2.501 1.00 0.70 C ATOM 390 C LYS A 23 5.121 -5.956 3.145 1.00 0.74 C ATOM 391 O LYS A 23 5.560 -6.967 3.696 1.00 1.03 O ATOM 392 CB LYS A 23 3.707 -6.762 1.205 1.00 0.89 C ATOM 393 CG LYS A 23 4.496 -6.176 0.044 1.00 1.00 C ATOM 394 CD LYS A 23 5.964 -6.548 0.090 1.00 1.32 C ATOM 395 CE LYS A 23 6.750 -5.796 -0.973 1.00 1.39 C ATOM 396 NZ LYS A 23 8.107 -6.378 -1.172 1.00 1.96 N ATOM 0 H LYS A 23 3.737 -4.135 1.416 1.00 0.60 H new ATOM 0 HA LYS A 23 3.020 -6.398 3.172 1.00 0.70 H new ATOM 0 HB2 LYS A 23 4.091 -7.759 1.419 1.00 0.89 H new ATOM 0 HB3 LYS A 23 2.669 -6.880 0.896 1.00 0.89 H new ATOM 0 HG2 LYS A 23 4.066 -6.524 -0.895 1.00 1.00 H new ATOM 0 HG3 LYS A 23 4.400 -5.090 0.055 1.00 1.00 H new ATOM 0 HD2 LYS A 23 6.370 -6.321 1.076 1.00 1.32 H new ATOM 0 HD3 LYS A 23 6.076 -7.622 -0.061 1.00 1.32 H new ATOM 0 HE2 LYS A 23 6.202 -5.820 -1.915 1.00 1.39 H new ATOM 0 HE3 LYS A 23 6.842 -4.749 -0.684 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 8.408 -6.229 -2.156 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 8.781 -5.915 -0.530 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 8.081 -7.398 -0.969 1.00 1.96 H new ATOM 410 N VAL A 24 5.788 -4.813 3.055 1.00 0.82 N ATOM 411 CA VAL A 24 7.059 -4.567 3.715 1.00 1.06 C ATOM 412 C VAL A 24 7.495 -3.148 3.365 1.00 1.27 C ATOM 413 O VAL A 24 6.955 -2.555 2.433 1.00 2.02 O ATOM 414 CB VAL A 24 8.146 -5.591 3.295 1.00 1.63 C ATOM 415 CG1 VAL A 24 8.803 -5.206 1.980 1.00 2.33 C ATOM 416 CG2 VAL A 24 9.186 -5.755 4.392 1.00 2.70 C ATOM 0 H VAL A 24 5.453 -4.018 2.511 1.00 0.82 H new ATOM 0 HA VAL A 24 6.933 -4.681 4.792 1.00 1.06 H new ATOM 0 HB VAL A 24 7.651 -6.550 3.144 1.00 1.63 H new ATOM 0 HG11 VAL A 24 9.558 -5.948 1.720 1.00 2.33 H new ATOM 0 HG12 VAL A 24 8.048 -5.166 1.194 1.00 2.33 H new ATOM 0 HG13 VAL A 24 9.274 -4.228 2.081 1.00 2.33 H new ATOM 0 HG21 VAL A 24 9.938 -6.478 4.075 1.00 2.70 H new ATOM 0 HG22 VAL A 24 9.664 -4.795 4.586 1.00 2.70 H new ATOM 0 HG23 VAL A 24 8.702 -6.110 5.302 1.00 2.70 H new ATOM 426 N LEU A 25 8.460 -2.605 4.088 1.00 1.55 N ATOM 427 CA LEU A 25 8.855 -1.209 3.910 1.00 2.24 C ATOM 428 C LEU A 25 9.726 -1.006 2.666 1.00 1.74 C ATOM 429 O LEU A 25 10.861 -0.538 2.753 1.00 1.88 O ATOM 430 CB LEU A 25 9.548 -0.628 5.168 1.00 3.36 C ATOM 431 CG LEU A 25 10.362 -1.586 6.066 1.00 4.37 C ATOM 432 CD1 LEU A 25 9.445 -2.450 6.925 1.00 4.95 C ATOM 433 CD2 LEU A 25 11.312 -2.454 5.253 1.00 5.09 C ATOM 0 H LEU A 25 8.987 -3.105 4.804 1.00 1.55 H new ATOM 0 HA LEU A 25 7.929 -0.653 3.759 1.00 2.24 H new ATOM 0 HB2 LEU A 25 10.216 0.169 4.841 1.00 3.36 H new ATOM 0 HB3 LEU A 25 8.779 -0.165 5.787 1.00 3.36 H new ATOM 0 HG LEU A 25 10.967 -0.966 6.728 1.00 4.37 H new ATOM 0 HD11 LEU A 25 10.047 -3.114 7.546 1.00 4.95 H new ATOM 0 HD12 LEU A 25 8.835 -1.810 7.563 1.00 4.95 H new ATOM 0 HD13 LEU A 25 8.797 -3.044 6.281 1.00 4.95 H new ATOM 0 HD21 LEU A 25 11.865 -3.113 5.922 1.00 5.09 H new ATOM 0 HD22 LEU A 25 10.741 -3.053 4.544 1.00 5.09 H new ATOM 0 HD23 LEU A 25 12.011 -1.818 4.710 1.00 5.09 H new ATOM 445 N ARG A 26 9.181 -1.361 1.507 1.00 1.41 N ATOM 446 CA ARG A 26 9.837 -1.086 0.238 1.00 1.51 C ATOM 447 C ARG A 26 9.204 0.071 -0.568 1.00 1.64 C ATOM 448 O ARG A 26 9.875 0.606 -1.446 1.00 2.00 O ATOM 449 CB ARG A 26 9.900 -2.351 -0.632 1.00 1.83 C ATOM 450 CG ARG A 26 8.563 -3.051 -0.847 1.00 1.85 C ATOM 451 CD ARG A 26 7.660 -2.332 -1.841 1.00 1.63 C ATOM 452 NE ARG A 26 8.233 -2.267 -3.184 1.00 1.93 N ATOM 453 CZ ARG A 26 7.513 -2.072 -4.289 1.00 2.37 C ATOM 454 NH1 ARG A 26 6.189 -1.978 -4.221 1.00 2.64 N ATOM 455 NH2 ARG A 26 8.114 -1.993 -5.469 1.00 2.82 N ATOM 0 H ARG A 26 8.285 -1.841 1.423 1.00 1.41 H new ATOM 0 HA ARG A 26 10.844 -0.762 0.503 1.00 1.51 H new ATOM 0 HB2 ARG A 26 10.314 -2.085 -1.604 1.00 1.83 H new ATOM 0 HB3 ARG A 26 10.593 -3.056 -0.172 1.00 1.83 H new ATOM 0 HG2 ARG A 26 8.745 -4.066 -1.200 1.00 1.85 H new ATOM 0 HG3 ARG A 26 8.046 -3.134 0.109 1.00 1.85 H new ATOM 0 HD2 ARG A 26 6.698 -2.843 -1.886 1.00 1.63 H new ATOM 0 HD3 ARG A 26 7.468 -1.320 -1.484 1.00 1.63 H new ATOM 0 HE ARG A 26 9.242 -2.377 -3.282 1.00 1.93 H new ATOM 0 HH11 ARG A 26 5.718 -2.055 -3.320 1.00 2.64 H new ATOM 0 HH12 ARG A 26 5.644 -1.829 -5.070 1.00 2.64 H new ATOM 0 HH21 ARG A 26 9.128 -2.081 -5.532 1.00 2.82 H new ATOM 0 HH22 ARG A 26 7.562 -1.844 -6.314 1.00 2.82 H new