USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=5 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 K(o=0,f=-0.73) USER MOD Single : A 8 LYS NZ :NH3+ -153:sc= -0.637 (180deg=-1.92!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -120:sc= 0.849 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0945 USER MOD Single : A 19 SER OG : rot 5:sc= 0.955 USER MOD Single : A 20 HIS : no HD1:sc= -0.0427 X(o=-0.043,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -157:sc= -0.227 (180deg=-1.09) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 -9.371 2.711 -0.492 1.00 2.07 N ATOM 28 CA LYS A 2 -8.746 1.793 0.447 1.00 1.95 C ATOM 29 C LYS A 2 -8.898 0.354 -0.024 1.00 1.65 C ATOM 30 O LYS A 2 -9.662 -0.424 0.553 1.00 1.89 O ATOM 31 CB LYS A 2 -9.326 1.945 1.860 1.00 2.32 C ATOM 32 CG LYS A 2 -9.102 3.316 2.484 1.00 2.94 C ATOM 33 CD LYS A 2 -10.237 4.280 2.177 1.00 3.78 C ATOM 34 CE LYS A 2 -11.520 3.884 2.892 1.00 4.77 C ATOM 35 NZ LYS A 2 -12.611 4.868 2.662 1.00 5.53 N ATOM 0 HA LYS A 2 -7.686 2.045 0.487 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -10.397 1.745 1.824 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -8.882 1.188 2.506 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -9.000 3.209 3.564 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -8.165 3.732 2.115 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -9.950 5.288 2.477 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -10.412 4.305 1.102 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -11.839 2.901 2.546 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -11.328 3.799 3.962 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -13.467 4.561 3.166 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -12.317 5.801 3.015 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -12.813 4.931 1.644 1.00 5.53 H new ATOM 49 N CYS A 3 -8.175 0.009 -1.076 1.00 1.55 N ATOM 50 CA CYS A 3 -8.156 -1.357 -1.567 1.00 1.38 C ATOM 51 C CYS A 3 -7.374 -2.250 -0.606 1.00 1.24 C ATOM 52 O CYS A 3 -6.697 -1.755 0.302 1.00 2.20 O ATOM 53 CB CYS A 3 -7.563 -1.412 -2.978 1.00 1.52 C ATOM 54 SG CYS A 3 -6.678 0.106 -3.473 1.00 1.84 S ATOM 0 H CYS A 3 -7.593 0.657 -1.607 1.00 1.55 H new ATOM 0 HA CYS A 3 -9.180 -1.727 -1.620 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -6.877 -2.257 -3.040 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -8.366 -1.601 -3.691 1.00 1.52 H new ATOM 59 N ASN A 4 -7.457 -3.552 -0.802 1.00 0.70 N ATOM 60 CA ASN A 4 -6.887 -4.492 0.151 1.00 0.87 C ATOM 61 C ASN A 4 -5.412 -4.751 -0.140 1.00 0.68 C ATOM 62 O ASN A 4 -4.563 -3.873 0.073 1.00 1.02 O ATOM 63 CB ASN A 4 -7.684 -5.803 0.155 1.00 1.25 C ATOM 64 CG ASN A 4 -9.113 -5.610 0.630 1.00 2.18 C ATOM 65 OD1 ASN A 4 -9.392 -4.760 1.476 1.00 2.90 O ATOM 66 ND2 ASN A 4 -10.032 -6.391 0.085 1.00 2.72 N ATOM 0 H ASN A 4 -7.911 -3.984 -1.607 1.00 0.70 H new ATOM 0 HA ASN A 4 -6.952 -4.047 1.144 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -7.692 -6.223 -0.851 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -7.185 -6.527 0.799 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -11.009 -6.300 0.363 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -9.763 -7.084 -0.613 1.00 2.72 H new ATOM 73 N PHE A 5 -5.103 -5.944 -0.628 1.00 0.48 N ATOM 74 CA PHE A 5 -3.730 -6.306 -0.935 1.00 0.38 C ATOM 75 C PHE A 5 -3.245 -5.545 -2.154 1.00 0.34 C ATOM 76 O PHE A 5 -4.029 -5.237 -3.051 1.00 0.42 O ATOM 77 CB PHE A 5 -3.592 -7.813 -1.146 1.00 0.52 C ATOM 78 CG PHE A 5 -4.631 -8.408 -2.056 1.00 0.80 C ATOM 79 CD1 PHE A 5 -4.457 -8.401 -3.431 1.00 1.02 C ATOM 80 CD2 PHE A 5 -5.783 -8.975 -1.535 1.00 1.16 C ATOM 81 CE1 PHE A 5 -5.408 -8.949 -4.266 1.00 1.41 C ATOM 82 CE2 PHE A 5 -6.737 -9.525 -2.368 1.00 1.54 C ATOM 83 CZ PHE A 5 -6.550 -9.511 -3.734 1.00 1.62 C ATOM 0 H PHE A 5 -5.786 -6.677 -0.819 1.00 0.48 H new ATOM 0 HA PHE A 5 -3.107 -6.032 -0.084 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -2.604 -8.022 -1.556 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -3.646 -8.310 -0.178 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -3.566 -7.961 -3.854 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -5.936 -8.987 -0.466 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -5.259 -8.938 -5.336 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -7.630 -9.966 -1.950 1.00 1.54 H new ATOM 0 HZ PHE A 5 -7.296 -9.939 -4.386 1.00 1.62 H new ATOM 93 N LEU A 6 -1.954 -5.245 -2.171 1.00 0.36 N ATOM 94 CA LEU A 6 -1.374 -4.395 -3.194 1.00 0.46 C ATOM 95 C LEU A 6 -2.113 -3.069 -3.241 1.00 0.51 C ATOM 96 O LEU A 6 -2.697 -2.695 -4.259 1.00 0.70 O ATOM 97 CB LEU A 6 -1.358 -5.078 -4.571 1.00 0.50 C ATOM 98 CG LEU A 6 -0.172 -6.024 -4.825 1.00 0.54 C ATOM 99 CD1 LEU A 6 1.146 -5.262 -4.774 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.157 -7.164 -3.821 1.00 0.60 C ATOM 0 H LEU A 6 -1.285 -5.583 -1.479 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.333 -4.208 -2.930 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.283 -5.643 -4.688 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -1.356 -4.306 -5.341 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.293 -6.447 -5.822 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.971 -5.950 -4.956 1.00 0.65 H new ATOM 0 HD12 LEU A 6 1.146 -4.484 -5.538 1.00 0.65 H new ATOM 0 HD13 LEU A 6 1.265 -4.805 -3.791 1.00 0.65 H new ATOM 0 HD21 LEU A 6 0.692 -7.817 -4.024 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -0.070 -6.760 -2.813 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.082 -7.735 -3.905 1.00 0.60 H new ATOM 112 N CYS A 7 -2.069 -2.360 -2.115 1.00 0.44 N ATOM 113 CA CYS A 7 -2.769 -1.093 -1.971 1.00 0.51 C ATOM 114 C CYS A 7 -2.510 -0.509 -0.589 1.00 0.51 C ATOM 115 O CYS A 7 -1.556 0.230 -0.399 1.00 0.75 O ATOM 116 CB CYS A 7 -4.277 -1.253 -2.214 1.00 0.54 C ATOM 117 SG CYS A 7 -5.218 0.301 -2.079 1.00 1.35 S ATOM 0 H CYS A 7 -1.551 -2.648 -1.285 1.00 0.44 H new ATOM 0 HA CYS A 7 -2.385 -0.407 -2.726 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -4.432 -1.674 -3.207 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -4.676 -1.971 -1.497 1.00 0.54 H new ATOM 122 N LYS A 8 -3.322 -0.882 0.388 1.00 0.44 N ATOM 123 CA LYS A 8 -3.165 -0.372 1.733 1.00 0.43 C ATOM 124 C LYS A 8 -2.544 -1.458 2.585 1.00 0.55 C ATOM 125 O LYS A 8 -1.924 -1.195 3.615 1.00 1.05 O ATOM 126 CB LYS A 8 -4.527 0.055 2.292 1.00 0.47 C ATOM 127 CG LYS A 8 -4.448 0.778 3.629 1.00 0.60 C ATOM 128 CD LYS A 8 -5.779 1.412 4.013 1.00 0.84 C ATOM 129 CE LYS A 8 -6.708 0.442 4.735 1.00 1.55 C ATOM 130 NZ LYS A 8 -7.127 -0.705 3.882 1.00 2.26 N ATOM 0 H LYS A 8 -4.095 -1.537 0.270 1.00 0.44 H new ATOM 0 HA LYS A 8 -2.516 0.504 1.735 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.018 0.705 1.568 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.155 -0.829 2.405 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -4.144 0.075 4.404 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -3.680 1.549 3.579 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -5.594 2.275 4.652 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -6.273 1.781 3.114 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -6.207 0.062 5.625 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -7.594 0.979 5.073 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -8.051 -1.058 4.204 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -7.201 -0.393 2.893 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -6.422 -1.466 3.953 1.00 2.26 H new ATOM 144 N LEU A 9 -2.713 -2.685 2.117 1.00 0.36 N ATOM 145 CA LEU A 9 -2.207 -3.853 2.812 1.00 0.54 C ATOM 146 C LEU A 9 -0.873 -4.325 2.240 1.00 0.71 C ATOM 147 O LEU A 9 0.167 -4.055 2.817 1.00 1.52 O ATOM 148 CB LEU A 9 -3.236 -4.976 2.757 1.00 0.55 C ATOM 149 CG LEU A 9 -4.527 -4.703 3.532 1.00 0.77 C ATOM 150 CD1 LEU A 9 -5.563 -5.764 3.221 1.00 1.04 C ATOM 151 CD2 LEU A 9 -4.256 -4.648 5.029 1.00 1.17 C ATOM 0 H LEU A 9 -3.203 -2.896 1.248 1.00 0.36 H new ATOM 0 HA LEU A 9 -2.032 -3.572 3.851 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.489 -5.167 1.714 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -2.781 -5.886 3.147 1.00 0.55 H new ATOM 0 HG LEU A 9 -4.916 -3.734 3.219 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -6.476 -5.556 3.780 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -5.782 -5.757 2.153 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.178 -6.743 3.506 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -5.187 -4.453 5.560 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -3.843 -5.601 5.359 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -3.544 -3.851 5.241 1.00 1.17 H new ATOM 163 N LYS A 10 -0.889 -5.012 1.100 1.00 0.46 N ATOM 164 CA LYS A 10 0.341 -5.619 0.585 1.00 0.57 C ATOM 165 C LYS A 10 1.082 -4.711 -0.408 1.00 0.77 C ATOM 166 O LYS A 10 1.536 -5.152 -1.461 1.00 1.83 O ATOM 167 CB LYS A 10 0.040 -6.979 -0.035 1.00 0.67 C ATOM 168 CG LYS A 10 1.293 -7.781 -0.323 1.00 1.07 C ATOM 169 CD LYS A 10 0.972 -9.218 -0.698 1.00 1.20 C ATOM 170 CE LYS A 10 0.164 -9.909 0.386 1.00 1.11 C ATOM 171 NZ LYS A 10 -0.033 -11.353 0.101 1.00 1.42 N ATOM 0 H LYS A 10 -1.718 -5.162 0.525 1.00 0.46 H new ATOM 0 HA LYS A 10 1.012 -5.756 1.433 1.00 0.57 H new ATOM 0 HB2 LYS A 10 -0.603 -7.546 0.638 1.00 0.67 H new ATOM 0 HB3 LYS A 10 -0.516 -6.836 -0.962 1.00 0.67 H new ATOM 0 HG2 LYS A 10 1.848 -7.309 -1.134 1.00 1.07 H new ATOM 0 HG3 LYS A 10 1.940 -7.771 0.554 1.00 1.07 H new ATOM 0 HD2 LYS A 10 0.415 -9.235 -1.635 1.00 1.20 H new ATOM 0 HD3 LYS A 10 1.899 -9.766 -0.868 1.00 1.20 H new ATOM 0 HE2 LYS A 10 0.671 -9.795 1.344 1.00 1.11 H new ATOM 0 HE3 LYS A 10 -0.807 -9.423 0.480 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 -0.589 -11.785 0.866 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 -0.540 -11.463 -0.800 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 0.892 -11.824 0.037 1.00 1.42 H new ATOM 185 N GLU A 11 1.188 -3.446 -0.034 1.00 0.65 N ATOM 186 CA GLU A 11 2.011 -2.439 -0.730 1.00 0.62 C ATOM 187 C GLU A 11 1.543 -2.149 -2.156 1.00 0.73 C ATOM 188 O GLU A 11 0.949 -2.984 -2.811 1.00 1.08 O ATOM 189 CB GLU A 11 3.481 -2.876 -0.735 1.00 1.17 C ATOM 190 CG GLU A 11 4.491 -1.746 -0.890 1.00 2.19 C ATOM 191 CD GLU A 11 5.923 -2.220 -0.692 1.00 3.07 C ATOM 192 OE1 GLU A 11 6.240 -2.736 0.400 1.00 3.61 O ATOM 193 OE2 GLU A 11 6.747 -2.054 -1.620 1.00 3.65 O ATOM 0 H GLU A 11 0.698 -3.071 0.778 1.00 0.65 H new ATOM 0 HA GLU A 11 1.898 -1.508 -0.174 1.00 0.62 H new ATOM 0 HB2 GLU A 11 3.690 -3.404 0.195 1.00 1.17 H new ATOM 0 HB3 GLU A 11 3.629 -3.589 -1.546 1.00 1.17 H new ATOM 0 HG2 GLU A 11 4.390 -1.305 -1.882 1.00 2.19 H new ATOM 0 HG3 GLU A 11 4.268 -0.960 -0.168 1.00 2.19 H new ATOM 200 N LYS A 12 1.851 -0.954 -2.634 1.00 0.81 N ATOM 201 CA LYS A 12 1.440 -0.517 -3.964 1.00 1.17 C ATOM 202 C LYS A 12 2.070 0.832 -4.276 1.00 1.32 C ATOM 203 O LYS A 12 2.348 1.147 -5.437 1.00 2.11 O ATOM 204 CB LYS A 12 -0.094 -0.461 -4.064 1.00 1.38 C ATOM 205 CG LYS A 12 -0.629 0.091 -5.365 1.00 1.40 C ATOM 206 CD LYS A 12 -0.867 1.582 -5.289 1.00 1.23 C ATOM 207 CE LYS A 12 -0.782 2.180 -6.667 1.00 1.45 C ATOM 208 NZ LYS A 12 -1.944 1.801 -7.514 1.00 1.86 N ATOM 0 H LYS A 12 2.390 -0.260 -2.116 1.00 0.81 H new ATOM 0 HA LYS A 12 1.788 -1.237 -4.705 1.00 1.17 H new ATOM 0 HB2 LYS A 12 -0.489 -1.467 -3.924 1.00 1.38 H new ATOM 0 HB3 LYS A 12 -0.475 0.148 -3.244 1.00 1.38 H new ATOM 0 HG2 LYS A 12 0.076 -0.124 -6.168 1.00 1.40 H new ATOM 0 HG3 LYS A 12 -1.562 -0.413 -5.617 1.00 1.40 H new ATOM 0 HD2 LYS A 12 -1.847 1.782 -4.855 1.00 1.23 H new ATOM 0 HD3 LYS A 12 -0.128 2.045 -4.635 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -0.731 3.266 -6.588 1.00 1.45 H new ATOM 0 HE3 LYS A 12 0.139 1.851 -7.148 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -1.844 2.235 -8.454 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -1.979 0.766 -7.612 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -2.822 2.137 -7.069 1.00 1.86 H new ATOM 222 N LEU A 13 2.273 1.620 -3.216 1.00 1.21 N ATOM 223 CA LEU A 13 3.033 2.869 -3.271 1.00 1.25 C ATOM 224 C LEU A 13 2.202 4.026 -3.810 1.00 1.08 C ATOM 225 O LEU A 13 1.581 3.933 -4.868 1.00 1.49 O ATOM 226 CB LEU A 13 4.303 2.707 -4.107 1.00 1.56 C ATOM 227 CG LEU A 13 5.234 1.586 -3.657 1.00 1.95 C ATOM 228 CD1 LEU A 13 6.317 1.366 -4.691 1.00 2.30 C ATOM 229 CD2 LEU A 13 5.842 1.906 -2.303 1.00 2.53 C ATOM 0 H LEU A 13 1.910 1.405 -2.287 1.00 1.21 H new ATOM 0 HA LEU A 13 3.312 3.107 -2.244 1.00 1.25 H new ATOM 0 HB2 LEU A 13 4.017 2.527 -5.143 1.00 1.56 H new ATOM 0 HB3 LEU A 13 4.855 3.647 -4.087 1.00 1.56 H new ATOM 0 HG LEU A 13 4.654 0.668 -3.558 1.00 1.95 H new ATOM 0 HD11 LEU A 13 6.977 0.564 -4.361 1.00 2.30 H new ATOM 0 HD12 LEU A 13 5.861 1.093 -5.643 1.00 2.30 H new ATOM 0 HD13 LEU A 13 6.894 2.283 -4.815 1.00 2.30 H new ATOM 0 HD21 LEU A 13 6.503 1.094 -2.000 1.00 2.53 H new ATOM 0 HD22 LEU A 13 6.412 2.832 -2.370 1.00 2.53 H new ATOM 0 HD23 LEU A 13 5.048 2.022 -1.566 1.00 2.53 H new ATOM 241 N ARG A 14 2.202 5.115 -3.056 1.00 0.85 N ATOM 242 CA ARG A 14 1.541 6.348 -3.457 1.00 0.78 C ATOM 243 C ARG A 14 1.965 7.453 -2.498 1.00 0.70 C ATOM 244 O ARG A 14 2.644 8.398 -2.887 1.00 1.17 O ATOM 245 CB ARG A 14 0.015 6.168 -3.442 1.00 0.82 C ATOM 246 CG ARG A 14 -0.786 7.202 -4.239 1.00 1.09 C ATOM 247 CD ARG A 14 -0.598 8.625 -3.733 1.00 1.35 C ATOM 248 NE ARG A 14 -1.410 9.590 -4.475 1.00 1.91 N ATOM 249 CZ ARG A 14 -1.572 10.865 -4.117 1.00 2.53 C ATOM 250 NH1 ARG A 14 -0.964 11.346 -3.036 1.00 2.74 N ATOM 251 NH2 ARG A 14 -2.340 11.665 -4.848 1.00 3.29 N ATOM 0 H ARG A 14 2.661 5.169 -2.147 1.00 0.85 H new ATOM 0 HA ARG A 14 1.831 6.614 -4.474 1.00 0.78 H new ATOM 0 HB2 ARG A 14 -0.219 5.177 -3.831 1.00 0.82 H new ATOM 0 HB3 ARG A 14 -0.325 6.193 -2.407 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -0.489 7.153 -5.287 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -1.844 6.945 -4.196 1.00 1.09 H new ATOM 0 HD2 ARG A 14 -0.860 8.670 -2.676 1.00 1.35 H new ATOM 0 HD3 ARG A 14 0.454 8.901 -3.813 1.00 1.35 H new ATOM 0 HE ARG A 14 -1.882 9.267 -5.320 1.00 1.91 H new ATOM 0 HH11 ARG A 14 -0.368 10.739 -2.473 1.00 2.74 H new ATOM 0 HH12 ARG A 14 -1.094 12.322 -2.770 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -2.805 11.304 -5.681 1.00 3.29 H new ATOM 0 HH22 ARG A 14 -2.465 12.640 -4.576 1.00 3.29 H new ATOM 265 N THR A 15 1.569 7.313 -1.237 1.00 0.64 N ATOM 266 CA THR A 15 1.926 8.275 -0.206 1.00 0.80 C ATOM 267 C THR A 15 1.927 7.618 1.177 1.00 0.76 C ATOM 268 O THR A 15 2.987 7.406 1.756 1.00 1.63 O ATOM 269 CB THR A 15 0.967 9.488 -0.205 1.00 1.58 C ATOM 270 OG1 THR A 15 0.924 10.080 -1.508 1.00 2.32 O ATOM 271 CG2 THR A 15 1.408 10.537 0.803 1.00 2.42 C ATOM 0 H THR A 15 0.997 6.536 -0.905 1.00 0.64 H new ATOM 0 HA THR A 15 2.931 8.631 -0.433 1.00 0.80 H new ATOM 0 HB THR A 15 -0.024 9.129 0.074 1.00 1.58 H new ATOM 0 HG1 THR A 15 1.221 11.012 -1.454 1.00 2.32 H new ATOM 0 HG21 THR A 15 0.714 11.377 0.781 1.00 2.42 H new ATOM 0 HG22 THR A 15 1.417 10.101 1.802 1.00 2.42 H new ATOM 0 HG23 THR A 15 2.409 10.886 0.550 1.00 2.42 H new ATOM 279 N VAL A 16 0.743 7.253 1.676 1.00 0.50 N ATOM 280 CA VAL A 16 0.602 6.740 3.041 1.00 0.96 C ATOM 281 C VAL A 16 -0.578 5.771 3.159 1.00 0.62 C ATOM 282 O VAL A 16 -0.501 4.787 3.889 1.00 0.69 O ATOM 283 CB VAL A 16 0.438 7.878 4.087 1.00 1.80 C ATOM 284 CG1 VAL A 16 -0.030 7.322 5.422 1.00 2.68 C ATOM 285 CG2 VAL A 16 1.742 8.636 4.282 1.00 2.46 C ATOM 0 H VAL A 16 -0.132 7.303 1.155 1.00 0.50 H new ATOM 0 HA VAL A 16 1.528 6.206 3.257 1.00 0.96 H new ATOM 0 HB VAL A 16 -0.315 8.567 3.704 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -0.138 8.137 6.138 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -0.991 6.824 5.292 1.00 2.68 H new ATOM 0 HG13 VAL A 16 0.702 6.606 5.795 1.00 2.68 H new ATOM 0 HG21 VAL A 16 1.597 9.426 5.019 1.00 2.46 H new ATOM 0 HG22 VAL A 16 2.513 7.950 4.632 1.00 2.46 H new ATOM 0 HG23 VAL A 16 2.052 9.076 3.334 1.00 2.46 H new ATOM 295 N ILE A 17 -1.674 6.032 2.456 1.00 0.54 N ATOM 296 CA ILE A 17 -2.797 5.100 2.487 1.00 0.52 C ATOM 297 C ILE A 17 -2.501 3.928 1.560 1.00 0.50 C ATOM 298 O ILE A 17 -2.703 2.771 1.917 1.00 0.63 O ATOM 299 CB ILE A 17 -4.157 5.785 2.136 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.346 4.807 2.262 1.00 1.03 C ATOM 301 CG2 ILE A 17 -4.132 6.415 0.750 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.515 3.836 1.102 1.00 0.96 C ATOM 0 H ILE A 17 -1.809 6.857 1.872 1.00 0.54 H new ATOM 0 HA ILE A 17 -2.908 4.733 3.507 1.00 0.52 H new ATOM 0 HB ILE A 17 -4.299 6.581 2.867 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -5.227 4.233 3.181 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -6.263 5.387 2.365 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -5.096 6.881 0.544 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -3.348 7.171 0.708 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -3.934 5.645 0.004 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.376 3.194 1.287 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -5.671 4.395 0.179 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -4.619 3.223 1.007 1.00 0.96 H new ATOM 314 N THR A 18 -1.982 4.241 0.385 1.00 0.57 N ATOM 315 CA THR A 18 -1.618 3.234 -0.587 1.00 0.73 C ATOM 316 C THR A 18 -0.163 2.822 -0.384 1.00 0.85 C ATOM 317 O THR A 18 0.438 2.114 -1.192 1.00 1.38 O ATOM 318 CB THR A 18 -1.835 3.768 -2.006 1.00 0.92 C ATOM 319 OG1 THR A 18 -2.459 5.062 -1.941 1.00 1.01 O ATOM 320 CG2 THR A 18 -2.719 2.824 -2.799 1.00 1.26 C ATOM 0 H THR A 18 -1.803 5.198 0.082 1.00 0.57 H new ATOM 0 HA THR A 18 -2.252 2.358 -0.450 1.00 0.73 H new ATOM 0 HB THR A 18 -0.868 3.847 -2.502 1.00 0.92 H new ATOM 0 HG1 THR A 18 -2.596 5.405 -2.849 1.00 1.01 H new ATOM 0 HG21 THR A 18 -2.863 3.219 -3.805 1.00 1.26 H new ATOM 0 HG22 THR A 18 -2.244 1.845 -2.858 1.00 1.26 H new ATOM 0 HG23 THR A 18 -3.686 2.729 -2.305 1.00 1.26 H new ATOM 328 N SER A 19 0.396 3.340 0.692 1.00 0.55 N ATOM 329 CA SER A 19 1.665 2.886 1.223 1.00 0.65 C ATOM 330 C SER A 19 1.567 2.906 2.747 1.00 0.57 C ATOM 331 O SER A 19 2.154 3.757 3.419 1.00 0.68 O ATOM 332 CB SER A 19 2.800 3.786 0.733 1.00 0.82 C ATOM 333 OG SER A 19 4.069 3.248 1.077 1.00 1.58 O ATOM 0 H SER A 19 -0.025 4.098 1.229 1.00 0.55 H new ATOM 0 HA SER A 19 1.884 1.875 0.880 1.00 0.65 H new ATOM 0 HB2 SER A 19 2.733 3.903 -0.349 1.00 0.82 H new ATOM 0 HB3 SER A 19 2.693 4.780 1.169 1.00 0.82 H new ATOM 0 HG SER A 19 3.950 2.366 1.488 1.00 1.58 H new ATOM 339 N HIS A 20 0.809 1.961 3.286 1.00 0.50 N ATOM 340 CA HIS A 20 0.389 2.027 4.679 1.00 0.48 C ATOM 341 C HIS A 20 1.122 0.990 5.511 1.00 0.47 C ATOM 342 O HIS A 20 2.095 1.315 6.191 1.00 0.71 O ATOM 343 CB HIS A 20 -1.128 1.837 4.792 1.00 0.51 C ATOM 344 CG HIS A 20 -1.684 2.163 6.148 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.418 3.301 6.408 1.00 1.51 N ATOM 346 CD2 HIS A 20 -1.625 1.485 7.321 1.00 1.50 C ATOM 347 CE1 HIS A 20 -2.782 3.308 7.676 1.00 1.65 C ATOM 348 NE2 HIS A 20 -2.314 2.220 8.251 1.00 1.62 N ATOM 0 H HIS A 20 0.473 1.141 2.781 1.00 0.50 H new ATOM 0 HA HIS A 20 0.642 3.014 5.067 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -1.619 2.465 4.049 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.374 0.803 4.549 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -1.128 0.541 7.491 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -3.366 4.077 8.161 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -2.443 1.965 9.230 1.00 1.62 H new ATOM 357 N ILE A 21 0.668 -0.255 5.467 1.00 0.43 N ATOM 358 CA ILE A 21 1.377 -1.311 6.171 1.00 0.57 C ATOM 359 C ILE A 21 2.362 -1.952 5.216 1.00 0.70 C ATOM 360 O ILE A 21 3.526 -2.176 5.559 1.00 1.77 O ATOM 361 CB ILE A 21 0.434 -2.379 6.784 1.00 0.75 C ATOM 362 CG1 ILE A 21 1.255 -3.548 7.338 1.00 1.53 C ATOM 363 CG2 ILE A 21 -0.591 -2.868 5.773 1.00 1.22 C ATOM 364 CD1 ILE A 21 0.418 -4.677 7.893 1.00 2.22 C ATOM 0 H ILE A 21 -0.168 -0.553 4.964 1.00 0.43 H new ATOM 0 HA ILE A 21 1.899 -0.859 7.015 1.00 0.57 H new ATOM 0 HB ILE A 21 -0.116 -1.915 7.602 1.00 0.75 H new ATOM 0 HG12 ILE A 21 1.894 -3.938 6.545 1.00 1.53 H new ATOM 0 HG13 ILE A 21 1.913 -3.177 8.124 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -1.234 -3.615 6.239 1.00 1.22 H new ATOM 0 HG22 ILE A 21 -1.197 -2.028 5.434 1.00 1.22 H new ATOM 0 HG23 ILE A 21 -0.078 -3.312 4.920 1.00 1.22 H new ATOM 0 HD11 ILE A 21 1.072 -5.466 8.265 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -0.201 -4.304 8.709 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -0.221 -5.077 7.106 1.00 2.22 H new ATOM 376 N ASP A 22 1.884 -2.200 4.002 1.00 0.64 N ATOM 377 CA ASP A 22 2.695 -2.705 2.913 1.00 0.61 C ATOM 378 C ASP A 22 3.338 -4.046 3.259 1.00 0.59 C ATOM 379 O ASP A 22 3.149 -4.585 4.350 1.00 0.70 O ATOM 380 CB ASP A 22 3.740 -1.662 2.527 1.00 0.83 C ATOM 381 CG ASP A 22 3.104 -0.350 2.089 1.00 1.46 C ATOM 382 OD1 ASP A 22 1.990 -0.378 1.522 1.00 2.12 O ATOM 383 OD2 ASP A 22 3.721 0.714 2.304 1.00 1.93 O ATOM 0 H ASP A 22 0.907 -2.052 3.748 1.00 0.64 H new ATOM 0 HA ASP A 22 2.049 -2.887 2.054 1.00 0.61 H new ATOM 0 HB2 ASP A 22 4.400 -1.479 3.375 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.360 -2.052 1.719 1.00 0.83 H new ATOM 388 N LYS A 23 4.068 -4.606 2.308 1.00 0.60 N ATOM 389 CA LYS A 23 4.768 -5.858 2.532 1.00 0.70 C ATOM 390 C LYS A 23 6.163 -5.571 3.059 1.00 0.74 C ATOM 391 O LYS A 23 6.960 -6.480 3.296 1.00 1.03 O ATOM 392 CB LYS A 23 4.837 -6.675 1.238 1.00 0.89 C ATOM 393 CG LYS A 23 5.625 -5.997 0.130 1.00 1.00 C ATOM 394 CD LYS A 23 4.861 -6.008 -1.184 1.00 1.32 C ATOM 395 CE LYS A 23 5.620 -5.267 -2.274 1.00 1.39 C ATOM 396 NZ LYS A 23 6.790 -6.045 -2.762 1.00 1.96 N ATOM 0 H LYS A 23 4.190 -4.213 1.375 1.00 0.60 H new ATOM 0 HA LYS A 23 4.222 -6.445 3.271 1.00 0.70 H new ATOM 0 HB2 LYS A 23 5.289 -7.643 1.453 1.00 0.89 H new ATOM 0 HB3 LYS A 23 3.824 -6.868 0.886 1.00 0.89 H new ATOM 0 HG2 LYS A 23 5.845 -4.968 0.416 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.582 -6.503 0.000 1.00 1.00 H new ATOM 0 HD2 LYS A 23 4.686 -7.038 -1.496 1.00 1.32 H new ATOM 0 HD3 LYS A 23 3.883 -5.547 -1.042 1.00 1.32 H new ATOM 0 HE2 LYS A 23 4.949 -5.060 -3.107 1.00 1.39 H new ATOM 0 HE3 LYS A 23 5.958 -4.304 -1.891 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 7.484 -5.398 -3.188 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 7.229 -6.548 -1.965 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 6.476 -6.734 -3.475 1.00 1.96 H new ATOM 410 N VAL A 24 6.430 -4.275 3.237 1.00 0.82 N ATOM 411 CA VAL A 24 7.704 -3.780 3.738 1.00 1.06 C ATOM 412 C VAL A 24 8.828 -4.170 2.782 1.00 1.27 C ATOM 413 O VAL A 24 9.849 -4.732 3.180 1.00 2.02 O ATOM 414 CB VAL A 24 8.003 -4.290 5.173 1.00 1.63 C ATOM 415 CG1 VAL A 24 9.186 -3.547 5.784 1.00 2.33 C ATOM 416 CG2 VAL A 24 6.775 -4.144 6.060 1.00 2.70 C ATOM 0 H VAL A 24 5.757 -3.536 3.034 1.00 0.82 H new ATOM 0 HA VAL A 24 7.641 -2.693 3.792 1.00 1.06 H new ATOM 0 HB VAL A 24 8.262 -5.347 5.105 1.00 1.63 H new ATOM 0 HG11 VAL A 24 9.373 -3.925 6.789 1.00 2.33 H new ATOM 0 HG12 VAL A 24 10.071 -3.703 5.167 1.00 2.33 H new ATOM 0 HG13 VAL A 24 8.961 -2.482 5.833 1.00 2.33 H new ATOM 0 HG21 VAL A 24 7.005 -4.507 7.062 1.00 2.70 H new ATOM 0 HG22 VAL A 24 6.486 -3.094 6.112 1.00 2.70 H new ATOM 0 HG23 VAL A 24 5.953 -4.726 5.643 1.00 2.70 H new ATOM 426 N LEU A 25 8.618 -3.895 1.504 1.00 1.55 N ATOM 427 CA LEU A 25 9.647 -4.133 0.508 1.00 2.24 C ATOM 428 C LEU A 25 10.357 -2.820 0.224 1.00 1.74 C ATOM 429 O LEU A 25 11.564 -2.698 0.433 1.00 1.88 O ATOM 430 CB LEU A 25 9.035 -4.720 -0.773 1.00 3.36 C ATOM 431 CG LEU A 25 9.983 -5.538 -1.667 1.00 4.37 C ATOM 432 CD1 LEU A 25 11.059 -4.662 -2.290 1.00 4.95 C ATOM 433 CD2 LEU A 25 10.618 -6.675 -0.879 1.00 5.09 C ATOM 0 H LEU A 25 7.749 -3.509 1.135 1.00 1.55 H new ATOM 0 HA LEU A 25 10.367 -4.860 0.885 1.00 2.24 H new ATOM 0 HB2 LEU A 25 8.196 -5.356 -0.491 1.00 3.36 H new ATOM 0 HB3 LEU A 25 8.628 -3.900 -1.365 1.00 3.36 H new ATOM 0 HG LEU A 25 9.387 -5.961 -2.475 1.00 4.37 H new ATOM 0 HD11 LEU A 25 11.710 -5.274 -2.915 1.00 4.95 H new ATOM 0 HD12 LEU A 25 10.591 -3.890 -2.901 1.00 4.95 H new ATOM 0 HD13 LEU A 25 11.648 -4.194 -1.502 1.00 4.95 H new ATOM 0 HD21 LEU A 25 11.285 -7.241 -1.530 1.00 5.09 H new ATOM 0 HD22 LEU A 25 11.187 -6.266 -0.044 1.00 5.09 H new ATOM 0 HD23 LEU A 25 9.838 -7.334 -0.498 1.00 5.09 H new ATOM 445 N ARG A 26 9.600 -1.834 -0.238 1.00 1.41 N ATOM 446 CA ARG A 26 10.135 -0.491 -0.419 1.00 1.51 C ATOM 447 C ARG A 26 9.038 0.578 -0.317 1.00 1.64 C ATOM 448 O ARG A 26 8.892 1.413 -1.207 1.00 2.00 O ATOM 449 CB ARG A 26 10.907 -0.391 -1.749 1.00 1.83 C ATOM 450 CG ARG A 26 10.253 -1.099 -2.936 1.00 1.85 C ATOM 451 CD ARG A 26 9.200 -0.241 -3.616 1.00 1.63 C ATOM 452 NE ARG A 26 9.736 1.058 -4.030 1.00 1.93 N ATOM 453 CZ ARG A 26 9.684 1.537 -5.272 1.00 2.37 C ATOM 454 NH1 ARG A 26 9.143 0.820 -6.252 1.00 2.64 N ATOM 455 NH2 ARG A 26 10.175 2.739 -5.532 1.00 2.82 N ATOM 0 H ARG A 26 8.618 -1.938 -0.493 1.00 1.41 H new ATOM 0 HA ARG A 26 10.836 -0.297 0.393 1.00 1.51 H new ATOM 0 HB2 ARG A 26 11.033 0.662 -1.999 1.00 1.83 H new ATOM 0 HB3 ARG A 26 11.905 -0.806 -1.604 1.00 1.83 H new ATOM 0 HG2 ARG A 26 11.020 -1.370 -3.661 1.00 1.85 H new ATOM 0 HG3 ARG A 26 9.795 -2.027 -2.594 1.00 1.85 H new ATOM 0 HD2 ARG A 26 8.811 -0.767 -4.488 1.00 1.63 H new ATOM 0 HD3 ARG A 26 8.362 -0.088 -2.936 1.00 1.63 H new ATOM 0 HE ARG A 26 10.180 1.636 -3.317 1.00 1.93 H new ATOM 0 HH11 ARG A 26 8.763 -0.106 -6.056 1.00 2.64 H new ATOM 0 HH12 ARG A 26 9.108 1.196 -7.200 1.00 2.64 H new ATOM 0 HH21 ARG A 26 10.590 3.293 -4.783 1.00 2.82 H new ATOM 0 HH22 ARG A 26 10.138 3.111 -6.481 1.00 2.82 H new