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+ -168:sc=-0.00052 (180deg=-0.112) USER MOD Single : A 4 ASN : amide:sc= -0.815 K(o=-0.82,f=-3.3!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= -0.028 (180deg=-0.254) USER MOD Single : A 15 THR OG1 : rot -17:sc= 0.518 USER MOD Single : A 18 THR OG1 : rot -41:sc= 0.462 USER MOD Single : A 19 SER OG : rot -40:sc= 1.9 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 23 LYS NZ :NH3+ 161:sc= -0.0514 (180deg=-0.373) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 -11.144 0.198 1.335 1.00 2.07 N ATOM 28 CA LYS A 2 -10.242 0.186 0.196 1.00 1.95 C ATOM 29 C LYS A 2 -10.225 -1.202 -0.426 1.00 1.65 C ATOM 30 O LYS A 2 -10.978 -2.076 -0.003 1.00 1.89 O ATOM 31 CB LYS A 2 -8.828 0.599 0.628 1.00 2.32 C ATOM 32 CG LYS A 2 -8.708 2.073 0.988 1.00 2.94 C ATOM 33 CD LYS A 2 -8.775 2.954 -0.253 1.00 3.78 C ATOM 34 CE LYS A 2 -8.980 4.418 0.103 1.00 4.77 C ATOM 35 NZ LYS A 2 -10.357 4.682 0.599 1.00 5.53 N ATOM 0 HA LYS A 2 -10.594 0.903 -0.545 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -8.529 -0.002 1.487 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -8.130 0.372 -0.178 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -9.508 2.348 1.675 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -7.767 2.247 1.509 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -7.854 2.845 -0.826 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -9.591 2.618 -0.893 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -8.258 4.711 0.865 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -8.786 5.035 -0.774 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -10.521 5.708 0.637 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -11.047 4.244 -0.044 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -10.466 4.278 1.551 1.00 5.53 H new ATOM 49 N CYS A 3 -9.377 -1.399 -1.423 1.00 1.55 N ATOM 50 CA CYS A 3 -9.292 -2.679 -2.109 1.00 1.38 C ATOM 51 C CYS A 3 -8.754 -3.760 -1.170 1.00 1.24 C ATOM 52 O CYS A 3 -9.518 -4.511 -0.562 1.00 2.20 O ATOM 53 CB CYS A 3 -8.382 -2.555 -3.337 1.00 1.52 C ATOM 54 SG CYS A 3 -8.098 -0.837 -3.886 1.00 1.84 S ATOM 0 H CYS A 3 -8.737 -0.688 -1.776 1.00 1.55 H new ATOM 0 HA CYS A 3 -10.293 -2.966 -2.430 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -7.421 -3.016 -3.111 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -8.821 -3.120 -4.159 1.00 1.52 H new ATOM 59 N ASN A 4 -7.433 -3.799 -1.040 1.00 0.70 N ATOM 60 CA ASN A 4 -6.735 -4.773 -0.208 1.00 0.87 C ATOM 61 C ASN A 4 -5.226 -4.584 -0.376 1.00 0.68 C ATOM 62 O ASN A 4 -4.699 -3.499 -0.108 1.00 1.02 O ATOM 63 CB ASN A 4 -7.151 -6.228 -0.539 1.00 1.25 C ATOM 64 CG ASN A 4 -7.150 -6.556 -2.029 1.00 2.18 C ATOM 65 OD1 ASN A 4 -6.434 -5.945 -2.817 1.00 2.90 O ATOM 66 ND2 ASN A 4 -7.943 -7.540 -2.417 1.00 2.72 N ATOM 0 H ASN A 4 -6.809 -3.147 -1.515 1.00 0.70 H new ATOM 0 HA ASN A 4 -7.013 -4.601 0.832 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -6.474 -6.913 -0.027 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -8.149 -6.408 -0.140 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -7.973 -7.813 -3.399 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -8.524 -8.026 -1.734 1.00 2.72 H new ATOM 73 N PHE A 5 -4.536 -5.618 -0.827 1.00 0.48 N ATOM 74 CA PHE A 5 -3.125 -5.516 -1.147 1.00 0.38 C ATOM 75 C PHE A 5 -2.925 -4.645 -2.385 1.00 0.34 C ATOM 76 O PHE A 5 -3.832 -4.512 -3.206 1.00 0.42 O ATOM 77 CB PHE A 5 -2.529 -6.906 -1.367 1.00 0.52 C ATOM 78 CG PHE A 5 -3.404 -7.823 -2.183 1.00 0.80 C ATOM 79 CD1 PHE A 5 -3.394 -7.772 -3.567 1.00 1.02 C ATOM 80 CD2 PHE A 5 -4.242 -8.733 -1.559 1.00 1.16 C ATOM 81 CE1 PHE A 5 -4.200 -8.611 -4.312 1.00 1.41 C ATOM 82 CE2 PHE A 5 -5.050 -9.573 -2.297 1.00 1.54 C ATOM 83 CZ PHE A 5 -5.030 -9.512 -3.676 1.00 1.62 C ATOM 0 H PHE A 5 -4.935 -6.544 -0.980 1.00 0.48 H new ATOM 0 HA PHE A 5 -2.609 -5.048 -0.308 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -1.564 -6.803 -1.864 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -2.340 -7.367 -0.398 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -2.748 -7.068 -4.070 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -4.263 -8.785 -0.480 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -4.181 -8.562 -5.391 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -5.698 -10.278 -1.796 1.00 1.54 H new ATOM 0 HZ PHE A 5 -5.662 -10.168 -4.256 1.00 1.62 H new ATOM 93 N LEU A 6 -1.744 -4.037 -2.495 1.00 0.36 N ATOM 94 CA LEU A 6 -1.432 -3.123 -3.597 1.00 0.46 C ATOM 95 C LEU A 6 -2.405 -1.948 -3.600 1.00 0.51 C ATOM 96 O LEU A 6 -2.667 -1.347 -4.642 1.00 0.70 O ATOM 97 CB LEU A 6 -1.469 -3.840 -4.960 1.00 0.50 C ATOM 98 CG LEU A 6 -0.243 -4.695 -5.318 1.00 0.54 C ATOM 99 CD1 LEU A 6 1.026 -3.861 -5.280 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.115 -5.894 -4.394 1.00 0.60 C ATOM 0 H LEU A 6 -0.981 -4.162 -1.829 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.419 -2.753 -3.441 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.351 -4.480 -4.985 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -1.599 -3.088 -5.738 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.386 -5.065 -6.333 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.881 -4.487 -5.537 1.00 0.65 H new ATOM 0 HD12 LEU A 6 0.946 -3.044 -5.997 1.00 0.65 H new ATOM 0 HD13 LEU A 6 1.163 -3.453 -4.279 1.00 0.65 H new ATOM 0 HD21 LEU A 6 0.762 -6.477 -4.674 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -0.009 -5.551 -3.365 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.006 -6.515 -4.479 1.00 0.60 H new ATOM 112 N CYS A 7 -2.919 -1.610 -2.423 1.00 0.44 N ATOM 113 CA CYS A 7 -3.971 -0.604 -2.319 1.00 0.51 C ATOM 114 C CYS A 7 -3.996 0.025 -0.926 1.00 0.51 C ATOM 115 O CYS A 7 -4.360 1.192 -0.776 1.00 0.75 O ATOM 116 CB CYS A 7 -5.331 -1.239 -2.647 1.00 0.54 C ATOM 117 SG CYS A 7 -6.751 -0.095 -2.554 1.00 1.35 S ATOM 0 H CYS A 7 -2.628 -2.014 -1.533 1.00 0.44 H new ATOM 0 HA CYS A 7 -3.764 0.189 -3.038 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.287 -1.660 -3.651 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -5.504 -2.068 -1.961 1.00 0.54 H new ATOM 122 N LYS A 8 -3.585 -0.744 0.079 1.00 0.44 N ATOM 123 CA LYS A 8 -3.581 -0.280 1.466 1.00 0.43 C ATOM 124 C LYS A 8 -2.851 -1.281 2.349 1.00 0.55 C ATOM 125 O LYS A 8 -2.054 -0.914 3.211 1.00 1.05 O ATOM 126 CB LYS A 8 -5.018 -0.118 1.973 1.00 0.47 C ATOM 127 CG LYS A 8 -5.101 0.333 3.419 1.00 0.60 C ATOM 128 CD LYS A 8 -6.519 0.224 3.952 1.00 0.84 C ATOM 129 CE LYS A 8 -6.624 0.780 5.359 1.00 1.55 C ATOM 130 NZ LYS A 8 -7.961 0.527 5.956 1.00 2.26 N ATOM 0 H LYS A 8 -3.248 -1.699 -0.042 1.00 0.44 H new ATOM 0 HA LYS A 8 -3.071 0.682 1.507 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.537 0.605 1.344 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.542 -1.068 1.866 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -4.433 -0.274 4.030 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -4.758 1.364 3.500 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -7.200 0.764 3.294 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -6.832 -0.820 3.947 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -5.855 0.329 5.986 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -6.432 1.853 5.341 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -7.992 0.922 6.917 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -8.693 0.979 5.372 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -8.135 -0.498 5.997 1.00 2.26 H new ATOM 144 N LEU A 9 -3.147 -2.546 2.104 1.00 0.36 N ATOM 145 CA LEU A 9 -2.607 -3.663 2.874 1.00 0.54 C ATOM 146 C LEU A 9 -1.187 -3.961 2.443 1.00 0.71 C ATOM 147 O LEU A 9 -0.316 -4.260 3.255 1.00 1.52 O ATOM 148 CB LEU A 9 -3.466 -4.904 2.651 1.00 0.55 C ATOM 149 CG LEU A 9 -4.748 -4.996 3.492 1.00 0.77 C ATOM 150 CD1 LEU A 9 -5.667 -3.810 3.241 1.00 1.04 C ATOM 151 CD2 LEU A 9 -5.473 -6.299 3.200 1.00 1.17 C ATOM 0 H LEU A 9 -3.777 -2.834 1.356 1.00 0.36 H new ATOM 0 HA LEU A 9 -2.613 -3.393 3.930 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.743 -4.945 1.597 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -2.857 -5.785 2.856 1.00 0.55 H new ATOM 0 HG LEU A 9 -4.461 -4.975 4.543 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -6.564 -3.909 3.853 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -5.149 -2.887 3.502 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.947 -3.783 2.188 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -6.380 -6.353 3.802 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -5.736 -6.340 2.143 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -4.824 -7.139 3.446 1.00 1.17 H new ATOM 163 N LYS A 10 -0.990 -3.932 1.144 1.00 0.46 N ATOM 164 CA LYS A 10 0.321 -4.025 0.556 1.00 0.57 C ATOM 165 C LYS A 10 0.478 -2.850 -0.395 1.00 0.77 C ATOM 166 O LYS A 10 -0.524 -2.272 -0.819 1.00 1.83 O ATOM 167 CB LYS A 10 0.468 -5.377 -0.149 1.00 0.67 C ATOM 168 CG LYS A 10 1.803 -5.594 -0.833 1.00 1.07 C ATOM 169 CD LYS A 10 2.119 -7.076 -0.976 1.00 1.20 C ATOM 170 CE LYS A 10 0.956 -7.854 -1.572 1.00 1.11 C ATOM 171 NZ LYS A 10 1.271 -9.296 -1.727 1.00 1.42 N ATOM 0 H LYS A 10 -1.744 -3.842 0.463 1.00 0.46 H new ATOM 0 HA LYS A 10 1.109 -3.975 1.307 1.00 0.57 H new ATOM 0 HB2 LYS A 10 0.317 -6.171 0.582 1.00 0.67 H new ATOM 0 HB3 LYS A 10 -0.325 -5.472 -0.891 1.00 0.67 H new ATOM 0 HG2 LYS A 10 1.789 -5.127 -1.818 1.00 1.07 H new ATOM 0 HG3 LYS A 10 2.591 -5.106 -0.259 1.00 1.07 H new ATOM 0 HD2 LYS A 10 2.999 -7.199 -1.608 1.00 1.20 H new ATOM 0 HD3 LYS A 10 2.368 -7.489 0.001 1.00 1.20 H new ATOM 0 HE2 LYS A 10 0.080 -7.741 -0.934 1.00 1.11 H new ATOM 0 HE3 LYS A 10 0.699 -7.433 -2.544 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 0.451 -9.788 -2.136 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 2.091 -9.406 -2.357 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 1.491 -9.705 -0.797 1.00 1.42 H new ATOM 185 N GLU A 11 1.700 -2.481 -0.722 1.00 0.65 N ATOM 186 CA GLU A 11 1.929 -1.270 -1.488 1.00 0.62 C ATOM 187 C GLU A 11 2.869 -1.555 -2.668 1.00 0.73 C ATOM 188 O GLU A 11 3.118 -2.714 -3.001 1.00 1.08 O ATOM 189 CB GLU A 11 2.509 -0.199 -0.556 1.00 1.17 C ATOM 190 CG GLU A 11 2.472 1.222 -1.103 1.00 2.19 C ATOM 191 CD GLU A 11 3.825 1.890 -1.039 1.00 3.07 C ATOM 192 OE1 GLU A 11 4.834 1.189 -1.240 1.00 3.65 O ATOM 193 OE2 GLU A 11 3.884 3.116 -0.812 1.00 3.61 O ATOM 0 H GLU A 11 2.544 -2.996 -0.472 1.00 0.65 H new ATOM 0 HA GLU A 11 0.989 -0.907 -1.902 1.00 0.62 H new ATOM 0 HB2 GLU A 11 1.961 -0.224 0.386 1.00 1.17 H new ATOM 0 HB3 GLU A 11 3.543 -0.458 -0.330 1.00 1.17 H new ATOM 0 HG2 GLU A 11 2.126 1.203 -2.136 1.00 2.19 H new ATOM 0 HG3 GLU A 11 1.751 1.810 -0.536 1.00 2.19 H new ATOM 200 N LYS A 12 3.403 -0.494 -3.266 1.00 0.81 N ATOM 201 CA LYS A 12 4.163 -0.572 -4.504 1.00 1.17 C ATOM 202 C LYS A 12 4.693 0.819 -4.850 1.00 1.32 C ATOM 203 O LYS A 12 4.832 1.167 -6.018 1.00 2.11 O ATOM 204 CB LYS A 12 3.290 -1.108 -5.654 1.00 1.38 C ATOM 205 CG LYS A 12 2.214 -0.170 -6.145 1.00 1.40 C ATOM 206 CD LYS A 12 1.018 -0.090 -5.222 1.00 1.23 C ATOM 207 CE LYS A 12 -0.080 0.655 -5.924 1.00 1.45 C ATOM 208 NZ LYS A 12 -0.731 -0.160 -6.988 1.00 1.86 N ATOM 0 H LYS A 12 3.318 0.454 -2.898 1.00 0.81 H new ATOM 0 HA LYS A 12 4.995 -1.262 -4.367 1.00 1.17 H new ATOM 0 HB2 LYS A 12 3.939 -1.359 -6.493 1.00 1.38 H new ATOM 0 HB3 LYS A 12 2.818 -2.035 -5.327 1.00 1.38 H new ATOM 0 HG2 LYS A 12 2.638 0.827 -6.264 1.00 1.40 H new ATOM 0 HG3 LYS A 12 1.881 -0.495 -7.131 1.00 1.40 H new ATOM 0 HD2 LYS A 12 0.682 -1.091 -4.950 1.00 1.23 H new ATOM 0 HD3 LYS A 12 1.288 0.418 -4.296 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -0.830 0.962 -5.195 1.00 1.45 H new ATOM 0 HE3 LYS A 12 0.327 1.565 -6.365 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -1.660 0.248 -7.218 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -0.133 -0.162 -7.839 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -0.855 -1.136 -6.651 1.00 1.86 H new ATOM 222 N LEU A 13 5.003 1.576 -3.795 1.00 1.21 N ATOM 223 CA LEU A 13 5.353 3.002 -3.849 1.00 1.25 C ATOM 224 C LEU A 13 4.202 3.838 -4.419 1.00 1.08 C ATOM 225 O LEU A 13 3.849 3.737 -5.595 1.00 1.49 O ATOM 226 CB LEU A 13 6.711 3.275 -4.554 1.00 1.56 C ATOM 227 CG LEU A 13 6.801 3.079 -6.075 1.00 1.95 C ATOM 228 CD1 LEU A 13 6.511 4.376 -6.819 1.00 2.30 C ATOM 229 CD2 LEU A 13 8.172 2.552 -6.456 1.00 2.53 C ATOM 0 H LEU A 13 5.019 1.203 -2.846 1.00 1.21 H new ATOM 0 HA LEU A 13 5.504 3.327 -2.820 1.00 1.25 H new ATOM 0 HB2 LEU A 13 6.997 4.304 -4.335 1.00 1.56 H new ATOM 0 HB3 LEU A 13 7.459 2.631 -4.092 1.00 1.56 H new ATOM 0 HG LEU A 13 6.045 2.349 -6.364 1.00 1.95 H new ATOM 0 HD11 LEU A 13 6.583 4.203 -7.893 1.00 2.30 H new ATOM 0 HD12 LEU A 13 5.506 4.720 -6.573 1.00 2.30 H new ATOM 0 HD13 LEU A 13 7.236 5.135 -6.524 1.00 2.30 H new ATOM 0 HD21 LEU A 13 8.223 2.417 -7.536 1.00 2.53 H new ATOM 0 HD22 LEU A 13 8.935 3.264 -6.143 1.00 2.53 H new ATOM 0 HD23 LEU A 13 8.344 1.595 -5.963 1.00 2.53 H new ATOM 241 N ARG A 14 3.576 4.625 -3.546 1.00 0.85 N ATOM 242 CA ARG A 14 2.502 5.517 -3.962 1.00 0.78 C ATOM 243 C ARG A 14 2.548 6.853 -3.214 1.00 0.70 C ATOM 244 O ARG A 14 3.121 7.819 -3.714 1.00 1.17 O ATOM 245 CB ARG A 14 1.129 4.857 -3.784 1.00 0.82 C ATOM 246 CG ARG A 14 -0.025 5.742 -4.240 1.00 1.09 C ATOM 247 CD ARG A 14 0.033 6.025 -5.735 1.00 1.35 C ATOM 248 NE ARG A 14 -0.431 4.889 -6.529 1.00 1.91 N ATOM 249 CZ ARG A 14 0.225 4.377 -7.571 1.00 2.53 C ATOM 250 NH1 ARG A 14 1.425 4.836 -7.911 1.00 2.74 N ATOM 251 NH2 ARG A 14 -0.323 3.392 -8.268 1.00 3.29 N ATOM 0 H ARG A 14 3.795 4.661 -2.550 1.00 0.85 H new ATOM 0 HA ARG A 14 2.654 5.720 -5.022 1.00 0.78 H new ATOM 0 HB2 ARG A 14 1.106 3.923 -4.346 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.989 4.601 -2.734 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -0.971 5.258 -3.999 1.00 1.09 H new ATOM 0 HG3 ARG A 14 0.000 6.683 -3.691 1.00 1.09 H new ATOM 0 HD2 ARG A 14 -0.578 6.899 -5.962 1.00 1.35 H new ATOM 0 HD3 ARG A 14 1.057 6.270 -6.018 1.00 1.35 H new ATOM 0 HE ARG A 14 -1.318 4.458 -6.268 1.00 1.91 H new ATOM 0 HH11 ARG A 14 1.855 5.588 -7.373 1.00 2.74 H new ATOM 0 HH12 ARG A 14 1.916 4.436 -8.710 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -1.240 3.031 -8.006 1.00 3.29 H new ATOM 0 HH22 ARG A 14 0.172 2.995 -9.066 1.00 3.29 H new ATOM 265 N THR A 15 1.962 6.917 -2.012 1.00 0.64 N ATOM 266 CA THR A 15 1.799 8.196 -1.317 1.00 0.80 C ATOM 267 C THR A 15 1.538 8.040 0.196 1.00 0.76 C ATOM 268 O THR A 15 2.359 8.467 1.007 1.00 1.63 O ATOM 269 CB THR A 15 0.650 9.023 -1.948 1.00 1.58 C ATOM 270 OG1 THR A 15 0.915 9.274 -3.335 1.00 2.32 O ATOM 271 CG2 THR A 15 0.466 10.346 -1.226 1.00 2.42 C ATOM 0 H THR A 15 1.598 6.109 -1.507 1.00 0.64 H new ATOM 0 HA THR A 15 2.748 8.719 -1.434 1.00 0.80 H new ATOM 0 HB THR A 15 -0.266 8.440 -1.852 1.00 1.58 H new ATOM 0 HG1 THR A 15 1.864 9.115 -3.521 1.00 2.32 H new ATOM 0 HG21 THR A 15 -0.347 10.904 -1.691 1.00 2.42 H new ATOM 0 HG22 THR A 15 0.226 10.159 -0.179 1.00 2.42 H new ATOM 0 HG23 THR A 15 1.387 10.926 -1.289 1.00 2.42 H new ATOM 279 N VAL A 16 0.422 7.398 0.573 1.00 0.50 N ATOM 280 CA VAL A 16 -0.080 7.447 1.963 1.00 0.96 C ATOM 281 C VAL A 16 -1.010 6.266 2.290 1.00 0.62 C ATOM 282 O VAL A 16 -0.676 5.442 3.134 1.00 0.69 O ATOM 283 CB VAL A 16 -0.830 8.773 2.282 1.00 1.80 C ATOM 284 CG1 VAL A 16 -1.654 8.638 3.558 1.00 2.68 C ATOM 285 CG2 VAL A 16 0.141 9.933 2.439 1.00 2.46 C ATOM 0 H VAL A 16 -0.151 6.840 -0.059 1.00 0.50 H new ATOM 0 HA VAL A 16 0.812 7.386 2.587 1.00 0.96 H new ATOM 0 HB VAL A 16 -1.493 8.976 1.441 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -2.169 9.577 3.760 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -2.388 7.841 3.435 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -0.995 8.399 4.393 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -0.414 10.844 2.661 1.00 2.46 H new ATOM 0 HG22 VAL A 16 0.832 9.721 3.255 1.00 2.46 H new ATOM 0 HG23 VAL A 16 0.702 10.066 1.514 1.00 2.46 H new ATOM 295 N ILE A 17 -2.178 6.194 1.640 1.00 0.54 N ATOM 296 CA ILE A 17 -3.164 5.151 1.961 1.00 0.52 C ATOM 297 C ILE A 17 -2.670 3.776 1.530 1.00 0.50 C ATOM 298 O ILE A 17 -2.640 2.843 2.331 1.00 0.63 O ATOM 299 CB ILE A 17 -4.563 5.434 1.343 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.445 4.178 1.384 1.00 1.03 C ATOM 301 CG2 ILE A 17 -4.448 5.951 -0.081 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.811 3.718 2.779 1.00 0.96 C ATOM 0 H ILE A 17 -2.462 6.835 0.899 1.00 0.54 H new ATOM 0 HA ILE A 17 -3.279 5.165 3.045 1.00 0.52 H new ATOM 0 HB ILE A 17 -5.034 6.210 1.947 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -6.361 4.373 0.827 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -4.927 3.368 0.871 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -5.444 6.138 -0.482 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -3.875 6.878 -0.086 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -3.942 5.208 -0.698 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.434 2.826 2.716 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -4.903 3.487 3.336 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -6.360 4.509 3.291 1.00 0.96 H new ATOM 314 N THR A 18 -2.282 3.653 0.272 1.00 0.57 N ATOM 315 CA THR A 18 -1.662 2.436 -0.206 1.00 0.73 C ATOM 316 C THR A 18 -0.363 2.234 0.550 1.00 0.85 C ATOM 317 O THR A 18 0.009 1.130 0.938 1.00 1.38 O ATOM 318 CB THR A 18 -1.378 2.539 -1.714 1.00 0.92 C ATOM 319 OG1 THR A 18 -2.581 2.915 -2.397 1.00 1.01 O ATOM 320 CG2 THR A 18 -0.866 1.221 -2.268 1.00 1.26 C ATOM 0 H THR A 18 -2.387 4.382 -0.434 1.00 0.57 H new ATOM 0 HA THR A 18 -2.330 1.591 -0.041 1.00 0.73 H new ATOM 0 HB THR A 18 -0.607 3.294 -1.870 1.00 0.92 H new ATOM 0 HG1 THR A 18 -3.340 2.426 -2.016 1.00 1.01 H new ATOM 0 HG21 THR A 18 -0.674 1.325 -3.336 1.00 1.26 H new ATOM 0 HG22 THR A 18 0.058 0.946 -1.759 1.00 1.26 H new ATOM 0 HG23 THR A 18 -1.613 0.444 -2.108 1.00 1.26 H new ATOM 328 N SER A 19 0.278 3.358 0.775 1.00 0.55 N ATOM 329 CA SER A 19 1.525 3.468 1.506 1.00 0.65 C ATOM 330 C SER A 19 1.340 3.348 3.027 1.00 0.57 C ATOM 331 O SER A 19 2.141 3.874 3.798 1.00 0.68 O ATOM 332 CB SER A 19 2.100 4.830 1.148 1.00 0.82 C ATOM 333 OG SER A 19 2.237 4.942 -0.254 1.00 1.58 O ATOM 0 H SER A 19 -0.067 4.258 0.441 1.00 0.55 H new ATOM 0 HA SER A 19 2.190 2.650 1.230 1.00 0.65 H new ATOM 0 HB2 SER A 19 1.448 5.619 1.522 1.00 0.82 H new ATOM 0 HB3 SER A 19 3.069 4.963 1.628 1.00 0.82 H new ATOM 0 HG SER A 19 2.564 4.093 -0.620 1.00 1.58 H new ATOM 339 N HIS A 20 0.287 2.660 3.454 1.00 0.50 N ATOM 340 CA HIS A 20 0.018 2.479 4.877 1.00 0.48 C ATOM 341 C HIS A 20 0.852 1.322 5.396 1.00 0.47 C ATOM 342 O HIS A 20 1.674 1.481 6.298 1.00 0.71 O ATOM 343 CB HIS A 20 -1.476 2.214 5.114 1.00 0.51 C ATOM 344 CG HIS A 20 -1.835 1.983 6.551 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.474 0.843 6.992 1.00 1.51 N ATOM 346 CD2 HIS A 20 -1.653 2.757 7.645 1.00 1.50 C ATOM 347 CE1 HIS A 20 -2.668 0.927 8.295 1.00 1.65 C ATOM 348 NE2 HIS A 20 -2.178 2.077 8.715 1.00 1.62 N ATOM 0 H HIS A 20 -0.394 2.219 2.836 1.00 0.50 H new ATOM 0 HA HIS A 20 0.286 3.389 5.414 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -2.049 3.062 4.739 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.777 1.344 4.531 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -1.182 3.729 7.672 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -3.147 0.181 8.912 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -2.188 2.408 9.680 1.00 1.62 H new ATOM 357 N ILE A 21 0.627 0.163 4.812 1.00 0.43 N ATOM 358 CA ILE A 21 1.443 -1.005 5.057 1.00 0.57 C ATOM 359 C ILE A 21 1.708 -1.675 3.718 1.00 0.70 C ATOM 360 O ILE A 21 0.829 -1.722 2.861 1.00 1.77 O ATOM 361 CB ILE A 21 0.773 -1.986 6.058 1.00 0.75 C ATOM 362 CG1 ILE A 21 1.558 -3.300 6.165 1.00 1.53 C ATOM 363 CG2 ILE A 21 -0.672 -2.260 5.682 1.00 1.22 C ATOM 364 CD1 ILE A 21 2.943 -3.136 6.747 1.00 2.22 C ATOM 0 H ILE A 21 -0.133 0.006 4.150 1.00 0.43 H new ATOM 0 HA ILE A 21 2.382 -0.703 5.521 1.00 0.57 H new ATOM 0 HB ILE A 21 0.784 -1.504 7.036 1.00 0.75 H new ATOM 0 HG12 ILE A 21 0.995 -4.000 6.782 1.00 1.53 H new ATOM 0 HG13 ILE A 21 1.641 -3.745 5.173 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -1.111 -2.950 6.403 1.00 1.22 H new ATOM 0 HG22 ILE A 21 -1.233 -1.325 5.687 1.00 1.22 H new ATOM 0 HG23 ILE A 21 -0.711 -2.702 4.686 1.00 1.22 H new ATOM 0 HD11 ILE A 21 3.436 -4.107 6.791 1.00 2.22 H new ATOM 0 HD12 ILE A 21 3.524 -2.462 6.118 1.00 2.22 H new ATOM 0 HD13 ILE A 21 2.869 -2.721 7.752 1.00 2.22 H new ATOM 376 N ASP A 22 2.924 -2.137 3.510 1.00 0.64 N ATOM 377 CA ASP A 22 3.300 -2.661 2.213 1.00 0.61 C ATOM 378 C ASP A 22 3.717 -4.119 2.319 1.00 0.59 C ATOM 379 O ASP A 22 3.352 -4.814 3.266 1.00 0.70 O ATOM 380 CB ASP A 22 4.444 -1.822 1.619 1.00 0.83 C ATOM 381 CG ASP A 22 5.798 -2.098 2.247 1.00 1.46 C ATOM 382 OD1 ASP A 22 5.948 -1.924 3.474 1.00 1.93 O ATOM 383 OD2 ASP A 22 6.724 -2.497 1.509 1.00 2.12 O ATOM 0 H ASP A 22 3.662 -2.161 4.214 1.00 0.64 H new ATOM 0 HA ASP A 22 2.435 -2.602 1.553 1.00 0.61 H new ATOM 0 HB2 ASP A 22 4.505 -2.015 0.548 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.207 -0.765 1.740 1.00 0.83 H new ATOM 388 N LYS A 23 4.489 -4.574 1.344 1.00 0.60 N ATOM 389 CA LYS A 23 5.057 -5.912 1.362 1.00 0.70 C ATOM 390 C LYS A 23 6.218 -5.985 2.355 1.00 0.74 C ATOM 391 O LYS A 23 7.024 -6.917 2.322 1.00 1.03 O ATOM 392 CB LYS A 23 5.521 -6.339 -0.046 1.00 0.89 C ATOM 393 CG LYS A 23 6.482 -5.374 -0.749 1.00 1.00 C ATOM 394 CD LYS A 23 5.758 -4.189 -1.386 1.00 1.32 C ATOM 395 CE LYS A 23 6.649 -3.429 -2.354 1.00 1.39 C ATOM 396 NZ LYS A 23 7.037 -4.257 -3.528 1.00 1.96 N ATOM 0 H LYS A 23 4.739 -4.027 0.520 1.00 0.60 H new ATOM 0 HA LYS A 23 4.279 -6.605 1.683 1.00 0.70 H new ATOM 0 HB2 LYS A 23 6.004 -7.313 0.030 1.00 0.89 H new ATOM 0 HB3 LYS A 23 4.640 -6.469 -0.675 1.00 0.89 H new ATOM 0 HG2 LYS A 23 7.213 -5.005 -0.029 1.00 1.00 H new ATOM 0 HG3 LYS A 23 7.036 -5.913 -1.518 1.00 1.00 H new ATOM 0 HD2 LYS A 23 4.873 -4.546 -1.912 1.00 1.32 H new ATOM 0 HD3 LYS A 23 5.413 -3.513 -0.604 1.00 1.32 H new ATOM 0 HE2 LYS A 23 6.129 -2.535 -2.698 1.00 1.39 H new ATOM 0 HE3 LYS A 23 7.547 -3.096 -1.834 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 7.358 -3.637 -4.299 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 7.807 -4.902 -3.259 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 6.217 -4.811 -3.848 1.00 1.96 H new ATOM 410 N VAL A 24 6.284 -4.983 3.235 1.00 0.82 N ATOM 411 CA VAL A 24 7.311 -4.890 4.263 1.00 1.06 C ATOM 412 C VAL A 24 8.680 -4.748 3.607 1.00 1.27 C ATOM 413 O VAL A 24 9.643 -5.442 3.933 1.00 2.02 O ATOM 414 CB VAL A 24 7.276 -6.091 5.240 1.00 1.63 C ATOM 415 CG1 VAL A 24 8.178 -5.840 6.440 1.00 2.33 C ATOM 416 CG2 VAL A 24 5.851 -6.360 5.703 1.00 2.70 C ATOM 0 H VAL A 24 5.619 -4.210 3.250 1.00 0.82 H new ATOM 0 HA VAL A 24 7.109 -4.003 4.864 1.00 1.06 H new ATOM 0 HB VAL A 24 7.645 -6.969 4.709 1.00 1.63 H new ATOM 0 HG11 VAL A 24 8.137 -6.697 7.112 1.00 2.33 H new ATOM 0 HG12 VAL A 24 9.203 -5.694 6.100 1.00 2.33 H new ATOM 0 HG13 VAL A 24 7.841 -4.948 6.968 1.00 2.33 H new ATOM 0 HG21 VAL A 24 5.845 -7.207 6.389 1.00 2.70 H new ATOM 0 HG22 VAL A 24 5.461 -5.478 6.212 1.00 2.70 H new ATOM 0 HG23 VAL A 24 5.225 -6.587 4.840 1.00 2.70 H new ATOM 426 N LEU A 25 8.730 -3.847 2.643 1.00 1.55 N ATOM 427 CA LEU A 25 9.958 -3.524 1.949 1.00 2.24 C ATOM 428 C LEU A 25 10.194 -2.019 2.018 1.00 1.74 C ATOM 429 O LEU A 25 11.270 -1.576 2.423 1.00 1.88 O ATOM 430 CB LEU A 25 9.884 -3.994 0.494 1.00 3.36 C ATOM 431 CG LEU A 25 11.189 -3.894 -0.298 1.00 4.37 C ATOM 432 CD1 LEU A 25 12.253 -4.797 0.304 1.00 4.95 C ATOM 433 CD2 LEU A 25 10.952 -4.250 -1.758 1.00 5.09 C ATOM 0 H LEU A 25 7.919 -3.320 2.321 1.00 1.55 H new ATOM 0 HA LEU A 25 10.792 -4.037 2.427 1.00 2.24 H new ATOM 0 HB2 LEU A 25 9.551 -5.032 0.482 1.00 3.36 H new ATOM 0 HB3 LEU A 25 9.122 -3.409 -0.020 1.00 3.36 H new ATOM 0 HG LEU A 25 11.545 -2.865 -0.245 1.00 4.37 H new ATOM 0 HD11 LEU A 25 13.173 -4.711 -0.274 1.00 4.95 H new ATOM 0 HD12 LEU A 25 12.443 -4.498 1.335 1.00 4.95 H new ATOM 0 HD13 LEU A 25 11.907 -5.830 0.284 1.00 4.95 H new ATOM 0 HD21 LEU A 25 11.890 -4.174 -2.308 1.00 5.09 H new ATOM 0 HD22 LEU A 25 10.572 -5.269 -1.827 1.00 5.09 H new ATOM 0 HD23 LEU A 25 10.223 -3.562 -2.187 1.00 5.09 H new ATOM 445 N ARG A 26 9.165 -1.245 1.645 1.00 1.41 N ATOM 446 CA ARG A 26 9.216 0.219 1.720 1.00 1.51 C ATOM 447 C ARG A 26 7.909 0.846 1.206 1.00 1.64 C ATOM 448 O ARG A 26 7.567 0.732 0.028 1.00 2.00 O ATOM 449 CB ARG A 26 10.436 0.790 0.951 1.00 1.83 C ATOM 450 CG ARG A 26 10.314 0.847 -0.577 1.00 1.85 C ATOM 451 CD ARG A 26 9.933 -0.494 -1.188 1.00 1.63 C ATOM 452 NE ARG A 26 9.881 -0.447 -2.648 1.00 1.93 N ATOM 453 CZ ARG A 26 8.786 -0.143 -3.346 1.00 2.37 C ATOM 454 NH1 ARG A 26 7.682 0.265 -2.724 1.00 2.64 N ATOM 455 NH2 ARG A 26 8.805 -0.229 -4.670 1.00 2.82 N ATOM 0 H ARG A 26 8.284 -1.613 1.287 1.00 1.41 H new ATOM 0 HA ARG A 26 9.333 0.484 2.771 1.00 1.51 H new ATOM 0 HB2 ARG A 26 10.628 1.799 1.316 1.00 1.83 H new ATOM 0 HB3 ARG A 26 11.310 0.188 1.202 1.00 1.83 H new ATOM 0 HG2 ARG A 26 9.566 1.591 -0.850 1.00 1.85 H new ATOM 0 HG3 ARG A 26 11.262 1.178 -1.001 1.00 1.85 H new ATOM 0 HD2 ARG A 26 10.654 -1.250 -0.877 1.00 1.63 H new ATOM 0 HD3 ARG A 26 8.961 -0.803 -0.802 1.00 1.63 H new ATOM 0 HE ARG A 26 10.734 -0.660 -3.165 1.00 1.93 H new ATOM 0 HH11 ARG A 26 7.670 0.347 -1.707 1.00 2.64 H new ATOM 0 HH12 ARG A 26 6.848 0.496 -3.264 1.00 2.64 H new ATOM 0 HH21 ARG A 26 9.655 -0.527 -5.150 1.00 2.82 H new ATOM 0 HH22 ARG A 26 7.970 0.002 -5.208 1.00 2.82 H new