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= -1.35 K(o=-1.3,f=-4.4!) USER MOD Single : A 8 LYS NZ :NH3+ 169:sc=-0.00506 (180deg=-0.102) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 150:sc= 1.11 (180deg=0.438) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -49:sc= 1.16 USER MOD Single : A 19 SER OG : rot -38:sc= 1.14 USER MOD Single : A 20 HIS : no HD1:sc= -0.812 K(o=-0.81,f=-1.8!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 -10.552 1.143 0.552 1.00 2.07 N ATOM 28 CA LYS A 2 -9.714 0.825 -0.591 1.00 1.95 C ATOM 29 C LYS A 2 -9.935 -0.619 -1.014 1.00 1.65 C ATOM 30 O LYS A 2 -10.820 -1.293 -0.487 1.00 1.89 O ATOM 31 CB LYS A 2 -8.239 1.051 -0.245 1.00 2.32 C ATOM 32 CG LYS A 2 -7.934 2.455 0.256 1.00 2.94 C ATOM 33 CD LYS A 2 -8.234 3.517 -0.795 1.00 3.78 C ATOM 34 CE LYS A 2 -7.342 3.376 -2.019 1.00 4.77 C ATOM 35 NZ LYS A 2 -7.643 4.411 -3.043 1.00 5.53 N ATOM 0 HA LYS A 2 -9.985 1.481 -1.418 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -7.940 0.331 0.516 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -7.633 0.851 -1.129 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -8.522 2.656 1.151 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -6.884 2.517 0.544 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -9.279 3.443 -1.097 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -8.098 4.507 -0.359 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -6.297 3.455 -1.719 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -7.475 2.385 -2.453 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -7.015 4.282 -3.862 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -8.633 4.320 -3.348 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -7.492 5.356 -2.636 1.00 5.53 H new ATOM 49 N CYS A 3 -9.144 -1.083 -1.971 1.00 1.55 N ATOM 50 CA CYS A 3 -9.226 -2.463 -2.424 1.00 1.38 C ATOM 51 C CYS A 3 -8.751 -3.419 -1.332 1.00 1.24 C ATOM 52 O CYS A 3 -9.563 -3.931 -0.560 1.00 2.20 O ATOM 53 CB CYS A 3 -8.413 -2.644 -3.707 1.00 1.52 C ATOM 54 SG CYS A 3 -7.288 -1.249 -4.065 1.00 1.84 S ATOM 0 H CYS A 3 -8.438 -0.523 -2.449 1.00 1.55 H new ATOM 0 HA CYS A 3 -10.268 -2.700 -2.642 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -7.828 -3.561 -3.630 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -9.097 -2.772 -4.546 1.00 1.52 H new ATOM 59 N ASN A 4 -7.438 -3.637 -1.256 1.00 0.70 N ATOM 60 CA ASN A 4 -6.849 -4.468 -0.207 1.00 0.87 C ATOM 61 C ASN A 4 -5.327 -4.488 -0.338 1.00 0.68 C ATOM 62 O ASN A 4 -4.631 -3.626 0.206 1.00 1.02 O ATOM 63 CB ASN A 4 -7.405 -5.903 -0.259 1.00 1.25 C ATOM 64 CG ASN A 4 -6.969 -6.744 0.927 1.00 2.18 C ATOM 65 OD1 ASN A 4 -5.920 -7.387 0.900 1.00 2.90 O ATOM 66 ND2 ASN A 4 -7.782 -6.757 1.971 1.00 2.72 N ATOM 0 H ASN A 4 -6.760 -3.248 -1.911 1.00 0.70 H new ATOM 0 HA ASN A 4 -7.116 -4.034 0.757 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -8.494 -5.865 -0.292 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -7.075 -6.383 -1.180 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -7.548 -7.314 2.793 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -8.643 -6.210 1.954 1.00 2.72 H new ATOM 73 N PHE A 5 -4.819 -5.447 -1.099 1.00 0.48 N ATOM 74 CA PHE A 5 -3.389 -5.591 -1.304 1.00 0.38 C ATOM 75 C PHE A 5 -2.942 -4.749 -2.493 1.00 0.34 C ATOM 76 O PHE A 5 -3.667 -4.630 -3.480 1.00 0.42 O ATOM 77 CB PHE A 5 -3.013 -7.073 -1.484 1.00 0.52 C ATOM 78 CG PHE A 5 -3.855 -7.828 -2.484 1.00 0.80 C ATOM 79 CD1 PHE A 5 -5.165 -8.180 -2.191 1.00 1.16 C ATOM 80 CD2 PHE A 5 -3.331 -8.199 -3.711 1.00 1.02 C ATOM 81 CE1 PHE A 5 -5.933 -8.879 -3.100 1.00 1.54 C ATOM 82 CE2 PHE A 5 -4.096 -8.900 -4.625 1.00 1.41 C ATOM 83 CZ PHE A 5 -5.399 -9.238 -4.319 1.00 1.62 C ATOM 0 H PHE A 5 -5.384 -6.142 -1.588 1.00 0.48 H new ATOM 0 HA PHE A 5 -2.866 -5.227 -0.420 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -1.969 -7.133 -1.792 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -3.089 -7.572 -0.518 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -5.590 -7.903 -1.238 1.00 1.16 H new ATOM 0 HD2 PHE A 5 -2.312 -7.938 -3.957 1.00 1.02 H new ATOM 0 HE1 PHE A 5 -6.951 -9.144 -2.857 1.00 1.54 H new ATOM 0 HE2 PHE A 5 -3.674 -9.183 -5.578 1.00 1.41 H new ATOM 0 HZ PHE A 5 -5.999 -9.783 -5.033 1.00 1.62 H new ATOM 93 N LEU A 6 -1.749 -4.158 -2.374 1.00 0.36 N ATOM 94 CA LEU A 6 -1.239 -3.190 -3.349 1.00 0.46 C ATOM 95 C LEU A 6 -2.148 -1.965 -3.338 1.00 0.51 C ATOM 96 O LEU A 6 -2.441 -1.374 -4.380 1.00 0.70 O ATOM 97 CB LEU A 6 -1.146 -3.773 -4.780 1.00 0.50 C ATOM 98 CG LEU A 6 -0.132 -4.913 -5.024 1.00 0.54 C ATOM 99 CD1 LEU A 6 1.276 -4.537 -4.587 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.572 -6.200 -4.358 1.00 0.60 C ATOM 0 H LEU A 6 -1.110 -4.337 -1.599 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.223 -2.921 -3.059 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.135 -4.137 -5.059 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -0.904 -2.957 -5.460 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.106 -5.077 -6.101 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.951 -5.371 -4.779 1.00 0.65 H new ATOM 0 HD12 LEU A 6 1.610 -3.663 -5.147 1.00 0.65 H new ATOM 0 HD13 LEU A 6 1.277 -4.307 -3.522 1.00 0.65 H new ATOM 0 HD21 LEU A 6 0.165 -6.980 -4.551 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -0.660 -6.042 -3.283 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.538 -6.506 -4.760 1.00 0.60 H new ATOM 112 N CYS A 7 -2.588 -1.588 -2.136 1.00 0.44 N ATOM 113 CA CYS A 7 -3.600 -0.544 -1.974 1.00 0.51 C ATOM 114 C CYS A 7 -3.451 0.174 -0.634 1.00 0.51 C ATOM 115 O CYS A 7 -3.641 1.388 -0.547 1.00 0.75 O ATOM 116 CB CYS A 7 -5.015 -1.139 -2.050 1.00 0.54 C ATOM 117 SG CYS A 7 -5.434 -1.954 -3.626 1.00 1.35 S ATOM 0 H CYS A 7 -2.258 -1.991 -1.259 1.00 0.44 H new ATOM 0 HA CYS A 7 -3.451 0.169 -2.785 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.131 -1.863 -1.244 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -5.737 -0.342 -1.869 1.00 0.54 H new ATOM 122 N LYS A 8 -3.103 -0.586 0.398 1.00 0.44 N ATOM 123 CA LYS A 8 -3.100 -0.091 1.772 1.00 0.43 C ATOM 124 C LYS A 8 -2.486 -1.150 2.678 1.00 0.55 C ATOM 125 O LYS A 8 -1.784 -0.842 3.639 1.00 1.05 O ATOM 126 CB LYS A 8 -4.540 0.211 2.209 1.00 0.47 C ATOM 127 CG LYS A 8 -4.668 0.804 3.603 1.00 0.60 C ATOM 128 CD LYS A 8 -6.122 1.102 3.955 1.00 0.84 C ATOM 129 CE LYS A 8 -6.938 -0.166 4.168 1.00 1.55 C ATOM 130 NZ LYS A 8 -6.522 -0.903 5.391 1.00 2.26 N ATOM 0 H LYS A 8 -2.815 -1.560 0.308 1.00 0.44 H new ATOM 0 HA LYS A 8 -2.513 0.825 1.839 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -4.986 0.901 1.493 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.120 -0.711 2.166 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -4.251 0.111 4.334 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -4.083 1.722 3.664 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -6.157 1.710 4.859 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -6.573 1.692 3.157 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -7.994 0.092 4.243 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -6.830 -0.816 3.300 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -7.216 -1.649 5.600 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -5.588 -1.333 5.236 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -6.471 -0.243 6.193 1.00 2.26 H new ATOM 144 N LEU A 9 -2.796 -2.400 2.362 1.00 0.36 N ATOM 145 CA LEU A 9 -2.206 -3.552 3.045 1.00 0.54 C ATOM 146 C LEU A 9 -0.831 -3.866 2.469 1.00 0.71 C ATOM 147 O LEU A 9 0.166 -3.863 3.182 1.00 1.52 O ATOM 148 CB LEU A 9 -3.113 -4.775 2.915 1.00 0.55 C ATOM 149 CG LEU A 9 -4.333 -4.792 3.842 1.00 0.77 C ATOM 150 CD1 LEU A 9 -5.370 -3.769 3.409 1.00 1.04 C ATOM 151 CD2 LEU A 9 -4.943 -6.182 3.888 1.00 1.17 C ATOM 0 H LEU A 9 -3.460 -2.648 1.629 1.00 0.36 H new ATOM 0 HA LEU A 9 -2.099 -3.303 4.101 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.461 -4.840 1.884 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -2.519 -5.668 3.108 1.00 0.55 H new ATOM 0 HG LEU A 9 -3.998 -4.523 4.844 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -6.223 -3.806 4.087 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -4.930 -2.772 3.434 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.702 -3.994 2.395 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -5.808 -6.178 4.551 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -5.255 -6.476 2.886 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -4.204 -6.891 4.261 1.00 1.17 H new ATOM 163 N LYS A 10 -0.792 -4.190 1.183 1.00 0.46 N ATOM 164 CA LYS A 10 0.466 -4.223 0.454 1.00 0.57 C ATOM 165 C LYS A 10 0.562 -2.924 -0.333 1.00 0.77 C ATOM 166 O LYS A 10 -0.423 -2.183 -0.411 1.00 1.83 O ATOM 167 CB LYS A 10 0.552 -5.450 -0.464 1.00 0.67 C ATOM 168 CG LYS A 10 1.977 -5.842 -0.825 1.00 1.07 C ATOM 169 CD LYS A 10 2.018 -7.036 -1.766 1.00 1.20 C ATOM 170 CE LYS A 10 1.313 -8.247 -1.176 1.00 1.11 C ATOM 171 NZ LYS A 10 1.523 -9.466 -1.998 1.00 1.42 N ATOM 0 H LYS A 10 -1.612 -4.432 0.627 1.00 0.46 H new ATOM 0 HA LYS A 10 1.305 -4.309 1.145 1.00 0.57 H new ATOM 0 HB2 LYS A 10 0.065 -6.294 0.025 1.00 0.67 H new ATOM 0 HB3 LYS A 10 -0.003 -5.248 -1.380 1.00 0.67 H new ATOM 0 HG2 LYS A 10 2.479 -4.995 -1.292 1.00 1.07 H new ATOM 0 HG3 LYS A 10 2.530 -6.078 0.084 1.00 1.07 H new ATOM 0 HD2 LYS A 10 1.549 -6.768 -2.713 1.00 1.20 H new ATOM 0 HD3 LYS A 10 3.055 -7.290 -1.985 1.00 1.20 H new ATOM 0 HE2 LYS A 10 1.680 -8.424 -0.165 1.00 1.11 H new ATOM 0 HE3 LYS A 10 0.245 -8.042 -1.097 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 1.026 -10.269 -1.562 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 1.150 -9.307 -2.956 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 2.540 -9.677 -2.053 1.00 1.42 H new ATOM 185 N GLU A 11 1.706 -2.649 -0.933 1.00 0.65 N ATOM 186 CA GLU A 11 1.998 -1.295 -1.366 1.00 0.62 C ATOM 187 C GLU A 11 1.964 -1.076 -2.875 1.00 0.73 C ATOM 188 O GLU A 11 1.702 -1.974 -3.652 1.00 1.08 O ATOM 189 CB GLU A 11 3.348 -0.864 -0.811 1.00 1.17 C ATOM 190 CG GLU A 11 4.436 -1.923 -0.918 1.00 2.19 C ATOM 191 CD GLU A 11 4.692 -2.398 -2.332 1.00 3.07 C ATOM 192 OE1 GLU A 11 5.360 -1.665 -3.090 1.00 3.65 O ATOM 193 OE2 GLU A 11 4.213 -3.490 -2.701 1.00 3.61 O ATOM 0 H GLU A 11 2.437 -3.333 -1.129 1.00 0.65 H new ATOM 0 HA GLU A 11 1.191 -0.679 -0.969 1.00 0.62 H new ATOM 0 HB2 GLU A 11 3.676 0.031 -1.339 1.00 1.17 H new ATOM 0 HB3 GLU A 11 3.226 -0.590 0.237 1.00 1.17 H new ATOM 0 HG2 GLU A 11 5.362 -1.521 -0.507 1.00 2.19 H new ATOM 0 HG3 GLU A 11 4.159 -2.779 -0.302 1.00 2.19 H new ATOM 200 N LYS A 12 2.242 0.162 -3.238 1.00 0.81 N ATOM 201 CA LYS A 12 2.320 0.635 -4.614 1.00 1.17 C ATOM 202 C LYS A 12 2.472 2.150 -4.552 1.00 1.32 C ATOM 203 O LYS A 12 2.247 2.745 -3.494 1.00 2.11 O ATOM 204 CB LYS A 12 1.094 0.210 -5.459 1.00 1.38 C ATOM 205 CG LYS A 12 0.080 1.289 -5.765 1.00 1.40 C ATOM 206 CD LYS A 12 -0.868 1.524 -4.617 1.00 1.23 C ATOM 207 CE LYS A 12 -2.157 2.107 -5.131 1.00 1.45 C ATOM 208 NZ LYS A 12 -3.029 1.067 -5.736 1.00 1.86 N ATOM 0 H LYS A 12 2.428 0.898 -2.557 1.00 0.81 H new ATOM 0 HA LYS A 12 3.174 0.182 -5.117 1.00 1.17 H new ATOM 0 HB2 LYS A 12 1.455 -0.197 -6.404 1.00 1.38 H new ATOM 0 HB3 LYS A 12 0.584 -0.600 -4.937 1.00 1.38 H new ATOM 0 HG2 LYS A 12 0.600 2.218 -6.000 1.00 1.40 H new ATOM 0 HG3 LYS A 12 -0.489 1.009 -6.652 1.00 1.40 H new ATOM 0 HD2 LYS A 12 -1.064 0.586 -4.098 1.00 1.23 H new ATOM 0 HD3 LYS A 12 -0.415 2.201 -3.892 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -2.687 2.595 -4.313 1.00 1.45 H new ATOM 0 HE3 LYS A 12 -1.939 2.875 -5.873 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -4.026 1.337 -5.615 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -2.814 0.980 -6.750 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -2.858 0.155 -5.267 1.00 1.86 H new ATOM 222 N LEU A 13 2.867 2.765 -5.654 1.00 1.21 N ATOM 223 CA LEU A 13 3.175 4.191 -5.666 1.00 1.25 C ATOM 224 C LEU A 13 1.949 5.042 -5.333 1.00 1.08 C ATOM 225 O LEU A 13 1.134 5.344 -6.205 1.00 1.49 O ATOM 226 CB LEU A 13 3.746 4.599 -7.029 1.00 1.56 C ATOM 227 CG LEU A 13 4.152 6.071 -7.153 1.00 1.95 C ATOM 228 CD1 LEU A 13 5.237 6.422 -6.146 1.00 2.30 C ATOM 229 CD2 LEU A 13 4.617 6.375 -8.569 1.00 2.53 C ATOM 0 H LEU A 13 2.983 2.301 -6.555 1.00 1.21 H new ATOM 0 HA LEU A 13 3.922 4.371 -4.893 1.00 1.25 H new ATOM 0 HB2 LEU A 13 4.618 3.979 -7.240 1.00 1.56 H new ATOM 0 HB3 LEU A 13 3.004 4.378 -7.797 1.00 1.56 H new ATOM 0 HG LEU A 13 3.278 6.685 -6.935 1.00 1.95 H new ATOM 0 HD11 LEU A 13 5.508 7.472 -6.254 1.00 2.30 H new ATOM 0 HD12 LEU A 13 4.867 6.245 -5.136 1.00 2.30 H new ATOM 0 HD13 LEU A 13 6.114 5.801 -6.325 1.00 2.30 H new ATOM 0 HD21 LEU A 13 4.902 7.425 -8.641 1.00 2.53 H new ATOM 0 HD22 LEU A 13 5.475 5.749 -8.813 1.00 2.53 H new ATOM 0 HD23 LEU A 13 3.808 6.170 -9.270 1.00 2.53 H new ATOM 241 N ARG A 14 1.821 5.411 -4.062 1.00 0.85 N ATOM 242 CA ARG A 14 0.772 6.329 -3.638 1.00 0.78 C ATOM 243 C ARG A 14 1.273 7.219 -2.509 1.00 0.70 C ATOM 244 O ARG A 14 0.771 8.322 -2.314 1.00 1.17 O ATOM 245 CB ARG A 14 -0.489 5.579 -3.209 1.00 0.82 C ATOM 246 CG ARG A 14 -1.696 5.874 -4.087 1.00 1.09 C ATOM 247 CD ARG A 14 -2.050 7.356 -4.071 1.00 1.35 C ATOM 248 NE ARG A 14 -3.163 7.669 -4.964 1.00 1.91 N ATOM 249 CZ ARG A 14 -3.517 8.908 -5.310 1.00 2.53 C ATOM 250 NH1 ARG A 14 -2.844 9.954 -4.842 1.00 2.74 N ATOM 251 NH2 ARG A 14 -4.540 9.101 -6.132 1.00 3.29 N ATOM 0 H ARG A 14 2.430 5.089 -3.310 1.00 0.85 H new ATOM 0 HA ARG A 14 0.510 6.955 -4.491 1.00 0.78 H new ATOM 0 HB2 ARG A 14 -0.289 4.508 -3.227 1.00 0.82 H new ATOM 0 HB3 ARG A 14 -0.726 5.842 -2.178 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -1.489 5.560 -5.110 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -2.550 5.291 -3.741 1.00 1.09 H new ATOM 0 HD2 ARG A 14 -2.307 7.655 -3.055 1.00 1.35 H new ATOM 0 HD3 ARG A 14 -1.177 7.939 -4.364 1.00 1.35 H new ATOM 0 HE ARG A 14 -3.703 6.893 -5.347 1.00 1.91 H new ATOM 0 HH11 ARG A 14 -2.052 9.812 -4.215 1.00 2.74 H new ATOM 0 HH12 ARG A 14 -3.119 10.899 -5.110 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -5.056 8.302 -6.500 1.00 3.29 H new ATOM 0 HH22 ARG A 14 -4.810 10.048 -6.396 1.00 3.29 H new ATOM 265 N THR A 15 2.236 6.706 -1.743 1.00 0.64 N ATOM 266 CA THR A 15 3.002 7.511 -0.792 1.00 0.80 C ATOM 267 C THR A 15 2.188 7.952 0.440 1.00 0.76 C ATOM 268 O THR A 15 2.759 8.423 1.425 1.00 1.63 O ATOM 269 CB THR A 15 3.584 8.747 -1.506 1.00 1.58 C ATOM 270 OG1 THR A 15 4.151 8.352 -2.767 1.00 2.32 O ATOM 271 CG2 THR A 15 4.657 9.427 -0.667 1.00 2.42 C ATOM 0 H THR A 15 2.506 5.723 -1.764 1.00 0.64 H new ATOM 0 HA THR A 15 3.803 6.873 -0.419 1.00 0.80 H new ATOM 0 HB THR A 15 2.771 9.457 -1.661 1.00 1.58 H new ATOM 0 HG1 THR A 15 4.519 9.139 -3.221 1.00 2.32 H new ATOM 0 HG21 THR A 15 5.043 10.294 -1.203 1.00 2.42 H new ATOM 0 HG22 THR A 15 4.227 9.749 0.282 1.00 2.42 H new ATOM 0 HG23 THR A 15 5.470 8.726 -0.478 1.00 2.42 H new ATOM 279 N VAL A 16 0.868 7.788 0.411 1.00 0.50 N ATOM 280 CA VAL A 16 0.041 8.194 1.546 1.00 0.96 C ATOM 281 C VAL A 16 -0.870 7.059 2.014 1.00 0.62 C ATOM 282 O VAL A 16 -0.554 6.365 2.975 1.00 0.69 O ATOM 283 CB VAL A 16 -0.822 9.436 1.233 1.00 1.80 C ATOM 284 CG1 VAL A 16 -1.631 9.826 2.459 1.00 2.68 C ATOM 285 CG2 VAL A 16 0.044 10.600 0.770 1.00 2.46 C ATOM 0 H VAL A 16 0.354 7.384 -0.372 1.00 0.50 H new ATOM 0 HA VAL A 16 0.739 8.450 2.343 1.00 0.96 H new ATOM 0 HB VAL A 16 -1.506 9.187 0.422 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -2.237 10.703 2.231 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -2.281 8.999 2.744 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -0.955 10.056 3.283 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -0.589 11.462 0.556 1.00 2.46 H new ATOM 0 HG22 VAL A 16 0.756 10.858 1.554 1.00 2.46 H new ATOM 0 HG23 VAL A 16 0.585 10.315 -0.132 1.00 2.46 H new ATOM 295 N ILE A 17 -1.998 6.873 1.334 1.00 0.54 N ATOM 296 CA ILE A 17 -2.943 5.818 1.695 1.00 0.52 C ATOM 297 C ILE A 17 -2.270 4.451 1.654 1.00 0.50 C ATOM 298 O ILE A 17 -2.329 3.683 2.615 1.00 0.63 O ATOM 299 CB ILE A 17 -4.192 5.821 0.769 1.00 0.87 C ATOM 300 CG1 ILE A 17 -4.961 4.497 0.871 1.00 1.03 C ATOM 301 CG2 ILE A 17 -3.798 6.088 -0.678 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.503 4.191 2.251 1.00 0.96 C ATOM 0 H ILE A 17 -2.280 7.437 0.532 1.00 0.54 H new ATOM 0 HA ILE A 17 -3.276 6.021 2.713 1.00 0.52 H new ATOM 0 HB ILE A 17 -4.846 6.625 1.105 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -5.791 4.518 0.165 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -4.302 3.684 0.565 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -4.690 6.085 -1.304 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -3.309 7.059 -0.749 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -3.113 5.311 -1.018 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.032 3.238 2.231 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -4.678 4.134 2.961 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -6.190 4.981 2.555 1.00 0.96 H new ATOM 314 N THR A 18 -1.606 4.169 0.551 1.00 0.57 N ATOM 315 CA THR A 18 -0.973 2.887 0.360 1.00 0.73 C ATOM 316 C THR A 18 0.286 2.761 1.204 1.00 0.85 C ATOM 317 O THR A 18 0.733 1.659 1.510 1.00 1.38 O ATOM 318 CB THR A 18 -0.636 2.674 -1.118 1.00 0.92 C ATOM 319 OG1 THR A 18 -1.804 2.928 -1.910 1.00 1.01 O ATOM 320 CG2 THR A 18 -0.158 1.257 -1.351 1.00 1.26 C ATOM 0 H THR A 18 -1.493 4.817 -0.229 1.00 0.57 H new ATOM 0 HA THR A 18 -1.676 2.118 0.681 1.00 0.73 H new ATOM 0 HB THR A 18 0.160 3.361 -1.405 1.00 0.92 H new ATOM 0 HG1 THR A 18 -2.568 2.445 -1.530 1.00 1.01 H new ATOM 0 HG21 THR A 18 0.078 1.121 -2.407 1.00 1.26 H new ATOM 0 HG22 THR A 18 0.734 1.071 -0.753 1.00 1.26 H new ATOM 0 HG23 THR A 18 -0.941 0.557 -1.061 1.00 1.26 H new ATOM 328 N SER A 19 0.840 3.892 1.619 1.00 0.55 N ATOM 329 CA SER A 19 2.053 3.870 2.413 1.00 0.65 C ATOM 330 C SER A 19 1.732 3.577 3.882 1.00 0.57 C ATOM 331 O SER A 19 2.581 3.723 4.765 1.00 0.68 O ATOM 332 CB SER A 19 2.807 5.192 2.265 1.00 0.82 C ATOM 333 OG SER A 19 2.210 6.215 3.037 1.00 1.58 O ATOM 0 H SER A 19 0.472 4.823 1.421 1.00 0.55 H new ATOM 0 HA SER A 19 2.696 3.069 2.047 1.00 0.65 H new ATOM 0 HB2 SER A 19 3.844 5.058 2.575 1.00 0.82 H new ATOM 0 HB3 SER A 19 2.823 5.488 1.216 1.00 0.82 H new ATOM 0 HG SER A 19 1.235 6.124 3.002 1.00 1.58 H new ATOM 339 N HIS A 20 0.493 3.167 4.130 1.00 0.50 N ATOM 340 CA HIS A 20 0.045 2.788 5.464 1.00 0.48 C ATOM 341 C HIS A 20 0.768 1.525 5.928 1.00 0.47 C ATOM 342 O HIS A 20 1.492 1.537 6.924 1.00 0.71 O ATOM 343 CB HIS A 20 -1.471 2.557 5.451 1.00 0.51 C ATOM 344 CG HIS A 20 -2.061 2.265 6.797 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.680 1.073 7.102 1.00 1.51 N ATOM 346 CD2 HIS A 20 -2.139 3.023 7.918 1.00 1.50 C ATOM 347 CE1 HIS A 20 -3.112 1.110 8.348 1.00 1.65 C ATOM 348 NE2 HIS A 20 -2.796 2.280 8.866 1.00 1.62 N ATOM 0 H HIS A 20 -0.228 3.088 3.413 1.00 0.50 H new ATOM 0 HA HIS A 20 0.278 3.594 6.160 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -1.958 3.440 5.038 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.695 1.727 4.781 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -1.755 4.025 8.042 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -3.636 0.315 8.858 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -3.006 2.584 9.817 1.00 1.62 H new ATOM 357 N ILE A 21 0.561 0.440 5.199 1.00 0.43 N ATOM 358 CA ILE A 21 1.228 -0.826 5.468 1.00 0.57 C ATOM 359 C ILE A 21 1.699 -1.408 4.141 1.00 0.70 C ATOM 360 O ILE A 21 1.094 -1.138 3.106 1.00 1.77 O ATOM 361 CB ILE A 21 0.288 -1.827 6.192 1.00 0.75 C ATOM 362 CG1 ILE A 21 -0.181 -1.246 7.531 1.00 1.53 C ATOM 363 CG2 ILE A 21 0.981 -3.165 6.415 1.00 1.22 C ATOM 364 CD1 ILE A 21 -1.085 -2.167 8.322 1.00 2.22 C ATOM 0 H ILE A 21 -0.075 0.411 4.402 1.00 0.43 H new ATOM 0 HA ILE A 21 2.076 -0.649 6.130 1.00 0.57 H new ATOM 0 HB ILE A 21 -0.581 -1.994 5.555 1.00 0.75 H new ATOM 0 HG12 ILE A 21 0.693 -1.005 8.136 1.00 1.53 H new ATOM 0 HG13 ILE A 21 -0.708 -0.310 7.344 1.00 1.53 H new ATOM 0 HG21 ILE A 21 0.300 -3.847 6.924 1.00 1.22 H new ATOM 0 HG22 ILE A 21 1.269 -3.590 5.454 1.00 1.22 H new ATOM 0 HG23 ILE A 21 1.870 -3.016 7.027 1.00 1.22 H new ATOM 0 HD11 ILE A 21 -1.372 -1.682 9.255 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -1.979 -2.389 7.739 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -0.556 -3.094 8.543 1.00 2.22 H new ATOM 376 N ASP A 22 2.777 -2.179 4.155 1.00 0.64 N ATOM 377 CA ASP A 22 3.344 -2.671 2.912 1.00 0.61 C ATOM 378 C ASP A 22 3.927 -4.074 3.072 1.00 0.59 C ATOM 379 O ASP A 22 3.670 -4.756 4.068 1.00 0.70 O ATOM 380 CB ASP A 22 4.416 -1.694 2.427 1.00 0.83 C ATOM 381 CG ASP A 22 5.777 -1.916 3.049 1.00 1.46 C ATOM 382 OD1 ASP A 22 5.950 -1.644 4.255 1.00 1.93 O ATOM 383 OD2 ASP A 22 6.685 -2.369 2.324 1.00 2.12 O ATOM 0 H ASP A 22 3.268 -2.473 4.999 1.00 0.64 H new ATOM 0 HA ASP A 22 2.547 -2.739 2.171 1.00 0.61 H new ATOM 0 HB2 ASP A 22 4.505 -1.777 1.344 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.090 -0.677 2.643 1.00 0.83 H new ATOM 388 N LYS A 23 4.705 -4.502 2.079 1.00 0.60 N ATOM 389 CA LYS A 23 5.390 -5.796 2.115 1.00 0.70 C ATOM 390 C LYS A 23 6.527 -5.804 3.148 1.00 0.74 C ATOM 391 O LYS A 23 7.266 -6.786 3.259 1.00 1.03 O ATOM 392 CB LYS A 23 5.972 -6.106 0.736 1.00 0.89 C ATOM 393 CG LYS A 23 7.155 -5.217 0.380 1.00 1.00 C ATOM 394 CD LYS A 23 7.703 -5.517 -1.002 1.00 1.32 C ATOM 395 CE LYS A 23 6.798 -4.956 -2.078 1.00 1.39 C ATOM 396 NZ LYS A 23 7.263 -5.309 -3.443 1.00 1.96 N ATOM 0 H LYS A 23 4.879 -3.965 1.229 1.00 0.60 H new ATOM 0 HA LYS A 23 4.659 -6.552 2.400 1.00 0.70 H new ATOM 0 HB2 LYS A 23 6.286 -7.149 0.706 1.00 0.89 H new ATOM 0 HB3 LYS A 23 5.193 -5.985 -0.017 1.00 0.89 H new ATOM 0 HG2 LYS A 23 6.849 -4.172 0.429 1.00 1.00 H new ATOM 0 HG3 LYS A 23 7.944 -5.353 1.119 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.701 -5.090 -1.102 1.00 1.32 H new ATOM 0 HD3 LYS A 23 7.803 -6.595 -1.131 1.00 1.32 H new ATOM 0 HE2 LYS A 23 5.786 -5.333 -1.932 1.00 1.39 H new ATOM 0 HE3 LYS A 23 6.751 -3.871 -1.981 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 6.613 -4.904 -4.147 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 8.219 -4.927 -3.594 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 7.283 -6.344 -3.546 1.00 1.96 H new ATOM 410 N VAL A 24 6.655 -4.700 3.884 1.00 0.82 N ATOM 411 CA VAL A 24 7.711 -4.506 4.878 1.00 1.06 C ATOM 412 C VAL A 24 9.043 -4.199 4.177 1.00 1.27 C ATOM 413 O VAL A 24 10.117 -4.663 4.568 1.00 2.02 O ATOM 414 CB VAL A 24 7.845 -5.703 5.856 1.00 1.63 C ATOM 415 CG1 VAL A 24 8.777 -5.356 7.006 1.00 2.33 C ATOM 416 CG2 VAL A 24 6.482 -6.113 6.397 1.00 2.70 C ATOM 0 H VAL A 24 6.020 -3.905 3.806 1.00 0.82 H new ATOM 0 HA VAL A 24 7.429 -3.650 5.492 1.00 1.06 H new ATOM 0 HB VAL A 24 8.268 -6.542 5.303 1.00 1.63 H new ATOM 0 HG11 VAL A 24 8.857 -6.209 7.680 1.00 2.33 H new ATOM 0 HG12 VAL A 24 9.764 -5.110 6.613 1.00 2.33 H new ATOM 0 HG13 VAL A 24 8.380 -4.499 7.551 1.00 2.33 H new ATOM 0 HG21 VAL A 24 6.600 -6.954 7.081 1.00 2.70 H new ATOM 0 HG22 VAL A 24 6.034 -5.273 6.928 1.00 2.70 H new ATOM 0 HG23 VAL A 24 5.835 -6.406 5.570 1.00 2.70 H new ATOM 426 N LEU A 25 8.941 -3.408 3.118 1.00 1.55 N ATOM 427 CA LEU A 25 10.102 -2.890 2.402 1.00 2.24 C ATOM 428 C LEU A 25 9.917 -1.397 2.142 1.00 1.74 C ATOM 429 O LEU A 25 10.614 -0.568 2.728 1.00 1.88 O ATOM 430 CB LEU A 25 10.339 -3.626 1.072 1.00 3.36 C ATOM 431 CG LEU A 25 11.193 -4.900 1.150 1.00 4.37 C ATOM 432 CD1 LEU A 25 10.407 -6.067 1.724 1.00 4.95 C ATOM 433 CD2 LEU A 25 11.740 -5.257 -0.223 1.00 5.09 C ATOM 0 H LEU A 25 8.048 -3.105 2.729 1.00 1.55 H new ATOM 0 HA LEU A 25 10.979 -3.056 3.028 1.00 2.24 H new ATOM 0 HB2 LEU A 25 9.370 -3.888 0.647 1.00 3.36 H new ATOM 0 HB3 LEU A 25 10.816 -2.935 0.377 1.00 3.36 H new ATOM 0 HG LEU A 25 12.026 -4.698 1.823 1.00 4.37 H new ATOM 0 HD11 LEU A 25 11.044 -6.950 1.764 1.00 4.95 H new ATOM 0 HD12 LEU A 25 10.069 -5.818 2.730 1.00 4.95 H new ATOM 0 HD13 LEU A 25 9.543 -6.271 1.091 1.00 4.95 H new ATOM 0 HD21 LEU A 25 12.343 -6.162 -0.150 1.00 5.09 H new ATOM 0 HD22 LEU A 25 10.912 -5.427 -0.912 1.00 5.09 H new ATOM 0 HD23 LEU A 25 12.358 -4.438 -0.593 1.00 5.09 H new ATOM 445 N ARG A 26 8.958 -1.050 1.285 1.00 1.41 N ATOM 446 CA ARG A 26 8.680 0.352 0.976 1.00 1.51 C ATOM 447 C ARG A 26 7.199 0.583 0.675 1.00 1.64 C ATOM 448 O ARG A 26 6.718 0.250 -0.404 1.00 2.00 O ATOM 449 CB ARG A 26 9.544 0.862 -0.190 1.00 1.83 C ATOM 450 CG ARG A 26 10.095 -0.216 -1.121 1.00 1.85 C ATOM 451 CD ARG A 26 9.014 -0.920 -1.935 1.00 1.63 C ATOM 452 NE ARG A 26 9.612 -1.863 -2.881 1.00 1.93 N ATOM 453 CZ ARG A 26 9.017 -2.313 -3.984 1.00 2.37 C ATOM 454 NH1 ARG A 26 7.756 -2.000 -4.250 1.00 2.64 N ATOM 455 NH2 ARG A 26 9.679 -3.113 -4.807 1.00 2.82 N ATOM 0 H ARG A 26 8.363 -1.717 0.794 1.00 1.41 H new ATOM 0 HA ARG A 26 8.940 0.923 1.867 1.00 1.51 H new ATOM 0 HB2 ARG A 26 8.950 1.559 -0.781 1.00 1.83 H new ATOM 0 HB3 ARG A 26 10.382 1.425 0.221 1.00 1.83 H new ATOM 0 HG2 ARG A 26 10.816 0.236 -1.802 1.00 1.85 H new ATOM 0 HG3 ARG A 26 10.635 -0.956 -0.530 1.00 1.85 H new ATOM 0 HD2 ARG A 26 8.335 -1.449 -1.267 1.00 1.63 H new ATOM 0 HD3 ARG A 26 8.420 -0.183 -2.475 1.00 1.63 H new ATOM 0 HE ARG A 26 10.554 -2.200 -2.681 1.00 1.93 H new ATOM 0 HH11 ARG A 26 7.231 -1.408 -3.606 1.00 2.64 H new ATOM 0 HH12 ARG A 26 7.311 -2.351 -5.098 1.00 2.64 H new ATOM 0 HH21 ARG A 26 10.640 -3.381 -4.594 1.00 2.82 H new ATOM 0 HH22 ARG A 26 9.228 -3.460 -5.653 1.00 2.82 H new