USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=4 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= -0.251 K(o=-0.25,f=-1.9) 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+ -132:sc= 0.522 (180deg=0.314) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -150:sc= 0 USER MOD Single : A 19 SER OG : rot -99:sc= 1.81 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 -9.991 -0.021 0.717 1.00 2.07 N ATOM 28 CA LYS A 2 -9.224 -0.153 -0.509 1.00 1.95 C ATOM 29 C LYS A 2 -9.159 -1.617 -0.928 1.00 1.65 C ATOM 30 O LYS A 2 -9.641 -2.492 -0.215 1.00 1.89 O ATOM 31 CB LYS A 2 -7.808 0.397 -0.312 1.00 2.32 C ATOM 32 CG LYS A 2 -7.763 1.837 0.177 1.00 2.94 C ATOM 33 CD LYS A 2 -8.434 2.792 -0.799 1.00 3.78 C ATOM 34 CE LYS A 2 -8.363 4.225 -0.303 1.00 4.77 C ATOM 35 NZ LYS A 2 -9.091 5.163 -1.193 1.00 5.53 N ATOM 0 HA LYS A 2 -9.717 0.421 -1.293 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -7.281 -0.235 0.403 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -7.269 0.328 -1.257 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -8.255 1.906 1.147 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -6.726 2.138 0.323 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -7.952 2.718 -1.774 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -9.476 2.503 -0.936 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -8.782 4.281 0.702 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -7.319 4.531 -0.231 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -9.016 6.129 -0.815 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -8.676 5.130 -2.146 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -10.093 4.888 -1.242 1.00 5.53 H new ATOM 49 N CYS A 3 -8.545 -1.878 -2.072 1.00 1.55 N ATOM 50 CA CYS A 3 -8.446 -3.234 -2.608 1.00 1.38 C ATOM 51 C CYS A 3 -7.325 -4.043 -1.946 1.00 1.24 C ATOM 52 O CYS A 3 -6.696 -4.887 -2.587 1.00 2.20 O ATOM 53 CB CYS A 3 -8.241 -3.169 -4.122 1.00 1.52 C ATOM 54 SG CYS A 3 -7.439 -1.632 -4.691 1.00 1.84 S ATOM 0 H CYS A 3 -8.104 -1.165 -2.653 1.00 1.55 H new ATOM 0 HA CYS A 3 -9.379 -3.752 -2.384 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -7.636 -4.020 -4.434 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -9.208 -3.267 -4.615 1.00 1.52 H new ATOM 59 N ASN A 4 -7.105 -3.787 -0.657 1.00 0.70 N ATOM 60 CA ASN A 4 -6.100 -4.495 0.143 1.00 0.87 C ATOM 61 C ASN A 4 -4.708 -4.341 -0.451 1.00 0.68 C ATOM 62 O ASN A 4 -4.073 -3.306 -0.280 1.00 1.02 O ATOM 63 CB ASN A 4 -6.469 -5.980 0.310 1.00 1.25 C ATOM 64 CG ASN A 4 -5.557 -6.713 1.285 1.00 2.18 C ATOM 65 OD1 ASN A 4 -4.528 -7.269 0.901 1.00 2.90 O ATOM 66 ND2 ASN A 4 -5.934 -6.726 2.553 1.00 2.72 N ATOM 0 H ASN A 4 -7.620 -3.079 -0.133 1.00 0.70 H new ATOM 0 HA ASN A 4 -6.088 -4.039 1.133 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -7.499 -6.056 0.657 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -6.423 -6.472 -0.662 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -5.365 -7.208 3.249 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -6.793 -6.254 2.834 1.00 2.72 H new ATOM 73 N PHE A 5 -4.253 -5.339 -1.181 1.00 0.48 N ATOM 74 CA PHE A 5 -2.890 -5.357 -1.670 1.00 0.38 C ATOM 75 C PHE A 5 -2.715 -4.421 -2.863 1.00 0.34 C ATOM 76 O PHE A 5 -3.597 -4.309 -3.714 1.00 0.42 O ATOM 77 CB PHE A 5 -2.472 -6.790 -2.005 1.00 0.52 C ATOM 78 CG PHE A 5 -3.491 -7.549 -2.818 1.00 0.80 C ATOM 79 CD1 PHE A 5 -3.527 -7.417 -4.198 1.00 1.02 C ATOM 80 CD2 PHE A 5 -4.406 -8.394 -2.211 1.00 1.16 C ATOM 81 CE1 PHE A 5 -4.452 -8.111 -4.954 1.00 1.41 C ATOM 82 CE2 PHE A 5 -5.333 -9.092 -2.961 1.00 1.54 C ATOM 83 CZ PHE A 5 -5.385 -8.948 -4.301 1.00 1.62 C ATOM 0 H PHE A 5 -4.810 -6.151 -1.449 1.00 0.48 H new ATOM 0 HA PHE A 5 -2.233 -4.988 -0.883 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -1.530 -6.765 -2.553 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -2.286 -7.330 -1.077 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -2.822 -6.762 -4.689 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -4.394 -8.509 -1.137 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -4.462 -8.015 -6.030 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -6.024 -9.760 -2.469 1.00 1.54 H new ATOM 0 HZ PHE A 5 -6.137 -9.471 -4.873 1.00 1.62 H new ATOM 93 N LEU A 6 -1.556 -3.765 -2.901 1.00 0.36 N ATOM 94 CA LEU A 6 -1.262 -2.701 -3.870 1.00 0.46 C ATOM 95 C LEU A 6 -2.298 -1.584 -3.782 1.00 0.51 C ATOM 96 O LEU A 6 -2.611 -0.938 -4.780 1.00 0.70 O ATOM 97 CB LEU A 6 -1.210 -3.225 -5.315 1.00 0.50 C ATOM 98 CG LEU A 6 -0.123 -4.256 -5.637 1.00 0.54 C ATOM 99 CD1 LEU A 6 1.212 -3.857 -5.030 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.543 -5.638 -5.177 1.00 0.60 C ATOM 0 H LEU A 6 -0.787 -3.955 -2.258 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.277 -2.313 -3.611 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.178 -3.667 -5.551 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -1.078 -2.372 -5.981 1.00 0.50 H new ATOM 0 HG LEU A 6 0.005 -4.284 -6.719 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.963 -4.608 -5.276 1.00 0.65 H new ATOM 0 HD12 LEU A 6 1.520 -2.891 -5.431 1.00 0.65 H new ATOM 0 HD13 LEU A 6 1.112 -3.785 -3.947 1.00 0.65 H new ATOM 0 HD21 LEU A 6 0.243 -6.355 -5.415 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -0.711 -5.628 -4.100 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.463 -5.926 -5.685 1.00 0.60 H new ATOM 112 N CYS A 7 -2.798 -1.333 -2.583 1.00 0.44 N ATOM 113 CA CYS A 7 -3.942 -0.430 -2.411 1.00 0.51 C ATOM 114 C CYS A 7 -3.919 0.210 -1.029 1.00 0.51 C ATOM 115 O CYS A 7 -4.078 1.415 -0.885 1.00 0.75 O ATOM 116 CB CYS A 7 -5.256 -1.193 -2.614 1.00 0.54 C ATOM 117 SG CYS A 7 -5.472 -1.904 -4.281 1.00 1.35 S ATOM 0 H CYS A 7 -2.439 -1.734 -1.717 1.00 0.44 H new ATOM 0 HA CYS A 7 -3.871 0.359 -3.160 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.311 -1.997 -1.880 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -6.088 -0.519 -2.410 1.00 0.54 H new ATOM 122 N LYS A 8 -3.779 -0.627 -0.025 1.00 0.44 N ATOM 123 CA LYS A 8 -3.461 -0.189 1.327 1.00 0.43 C ATOM 124 C LYS A 8 -2.317 -1.049 1.839 1.00 0.55 C ATOM 125 O LYS A 8 -1.511 -0.623 2.654 1.00 1.05 O ATOM 126 CB LYS A 8 -4.674 -0.315 2.260 1.00 0.47 C ATOM 127 CG LYS A 8 -4.339 -0.031 3.719 1.00 0.60 C ATOM 128 CD LYS A 8 -5.506 -0.317 4.652 1.00 0.84 C ATOM 129 CE LYS A 8 -6.578 0.756 4.567 1.00 1.55 C ATOM 130 NZ LYS A 8 -7.687 0.510 5.528 1.00 2.26 N ATOM 0 H LYS A 8 -3.882 -1.637 -0.118 1.00 0.44 H new ATOM 0 HA LYS A 8 -3.177 0.863 1.309 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.451 0.375 1.931 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.085 -1.321 2.177 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -3.483 -0.637 4.016 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -4.042 1.013 3.824 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -5.941 -1.285 4.402 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -5.142 -0.386 5.677 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -6.133 1.730 4.768 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -6.977 0.791 3.553 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -8.398 1.264 5.439 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -8.129 -0.408 5.321 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -7.311 0.502 6.498 1.00 2.26 H new ATOM 144 N LEU A 9 -2.288 -2.273 1.328 1.00 0.36 N ATOM 145 CA LEU A 9 -1.257 -3.249 1.617 1.00 0.54 C ATOM 146 C LEU A 9 -0.417 -3.470 0.362 1.00 0.71 C ATOM 147 O LEU A 9 -0.527 -2.685 -0.573 1.00 1.52 O ATOM 148 CB LEU A 9 -1.883 -4.577 2.062 1.00 0.55 C ATOM 149 CG LEU A 9 -2.610 -4.566 3.413 1.00 0.77 C ATOM 150 CD1 LEU A 9 -3.969 -3.894 3.305 1.00 1.04 C ATOM 151 CD2 LEU A 9 -2.760 -5.984 3.936 1.00 1.17 C ATOM 0 H LEU A 9 -3.001 -2.619 0.685 1.00 0.36 H new ATOM 0 HA LEU A 9 -0.628 -2.877 2.426 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -2.589 -4.896 1.296 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -1.096 -5.330 2.103 1.00 0.55 H new ATOM 0 HG LEU A 9 -2.009 -3.989 4.116 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -4.458 -3.903 4.279 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -3.840 -2.864 2.973 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -4.585 -4.433 2.585 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -3.277 -5.965 4.895 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -3.336 -6.575 3.224 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -1.774 -6.431 4.064 1.00 1.17 H new ATOM 163 N LYS A 10 0.262 -4.628 0.305 1.00 0.46 N ATOM 164 CA LYS A 10 1.446 -4.884 -0.545 1.00 0.57 C ATOM 165 C LYS A 10 2.235 -3.621 -0.914 1.00 0.77 C ATOM 166 O LYS A 10 3.385 -3.481 -0.500 1.00 1.83 O ATOM 167 CB LYS A 10 1.080 -5.668 -1.800 1.00 0.67 C ATOM 168 CG LYS A 10 2.310 -6.180 -2.542 1.00 1.07 C ATOM 169 CD LYS A 10 1.972 -7.242 -3.572 1.00 1.20 C ATOM 170 CE LYS A 10 1.125 -8.351 -2.976 1.00 1.11 C ATOM 171 NZ LYS A 10 0.981 -9.499 -3.906 1.00 1.42 N ATOM 0 H LYS A 10 -0.003 -5.439 0.865 1.00 0.46 H new ATOM 0 HA LYS A 10 2.109 -5.491 0.072 1.00 0.57 H new ATOM 0 HB2 LYS A 10 0.446 -6.512 -1.527 1.00 0.67 H new ATOM 0 HB3 LYS A 10 0.496 -5.032 -2.465 1.00 0.67 H new ATOM 0 HG2 LYS A 10 2.805 -5.344 -3.037 1.00 1.07 H new ATOM 0 HG3 LYS A 10 3.019 -6.590 -1.823 1.00 1.07 H new ATOM 0 HD2 LYS A 10 1.439 -6.784 -4.405 1.00 1.20 H new ATOM 0 HD3 LYS A 10 2.892 -7.664 -3.976 1.00 1.20 H new ATOM 0 HE2 LYS A 10 1.577 -8.693 -2.045 1.00 1.11 H new ATOM 0 HE3 LYS A 10 0.139 -7.960 -2.726 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 0.396 -10.235 -3.461 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 0.526 -9.179 -4.785 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 1.920 -9.889 -4.124 1.00 1.42 H new ATOM 185 N GLU A 11 1.632 -2.767 -1.739 1.00 0.65 N ATOM 186 CA GLU A 11 2.156 -1.447 -2.078 1.00 0.62 C ATOM 187 C GLU A 11 3.143 -1.524 -3.237 1.00 0.73 C ATOM 188 O GLU A 11 3.739 -2.575 -3.504 1.00 1.08 O ATOM 189 CB GLU A 11 2.812 -0.783 -0.863 1.00 1.17 C ATOM 190 CG GLU A 11 2.392 0.655 -0.639 1.00 2.19 C ATOM 191 CD GLU A 11 2.798 1.583 -1.766 1.00 3.07 C ATOM 192 OE1 GLU A 11 2.089 1.631 -2.798 1.00 3.61 O ATOM 193 OE2 GLU A 11 3.814 2.294 -1.617 1.00 3.65 O ATOM 0 H GLU A 11 0.747 -2.979 -2.200 1.00 0.65 H new ATOM 0 HA GLU A 11 1.311 -0.833 -2.390 1.00 0.62 H new ATOM 0 HB2 GLU A 11 2.571 -1.363 0.028 1.00 1.17 H new ATOM 0 HB3 GLU A 11 3.895 -0.819 -0.984 1.00 1.17 H new ATOM 0 HG2 GLU A 11 1.310 0.695 -0.518 1.00 2.19 H new ATOM 0 HG3 GLU A 11 2.831 1.013 0.292 1.00 2.19 H new ATOM 200 N LYS A 12 3.319 -0.398 -3.910 1.00 0.81 N ATOM 201 CA LYS A 12 4.172 -0.318 -5.078 1.00 1.17 C ATOM 202 C LYS A 12 4.782 1.084 -5.200 1.00 1.32 C ATOM 203 O LYS A 12 6.001 1.224 -5.329 1.00 2.11 O ATOM 204 CB LYS A 12 3.385 -0.689 -6.354 1.00 1.38 C ATOM 205 CG LYS A 12 2.365 0.339 -6.830 1.00 1.40 C ATOM 206 CD LYS A 12 1.106 0.389 -5.976 1.00 1.23 C ATOM 207 CE LYS A 12 0.050 1.211 -6.687 1.00 1.45 C ATOM 208 NZ LYS A 12 -1.294 1.091 -6.063 1.00 1.86 N ATOM 0 H LYS A 12 2.873 0.484 -3.659 1.00 0.81 H new ATOM 0 HA LYS A 12 4.985 -1.035 -4.963 1.00 1.17 H new ATOM 0 HB2 LYS A 12 4.098 -0.864 -7.159 1.00 1.38 H new ATOM 0 HB3 LYS A 12 2.867 -1.631 -6.177 1.00 1.38 H new ATOM 0 HG2 LYS A 12 2.830 1.325 -6.835 1.00 1.40 H new ATOM 0 HG3 LYS A 12 2.087 0.113 -7.859 1.00 1.40 H new ATOM 0 HD2 LYS A 12 0.736 -0.620 -5.794 1.00 1.23 H new ATOM 0 HD3 LYS A 12 1.330 0.827 -5.003 1.00 1.23 H new ATOM 0 HE2 LYS A 12 0.352 2.258 -6.688 1.00 1.45 H new ATOM 0 HE3 LYS A 12 -0.009 0.895 -7.728 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -2.004 0.905 -6.800 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -1.291 0.307 -5.380 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -1.529 1.977 -5.572 1.00 1.86 H new ATOM 222 N LEU A 13 3.921 2.104 -5.115 1.00 1.21 N ATOM 223 CA LEU A 13 4.306 3.502 -5.302 1.00 1.25 C ATOM 224 C LEU A 13 3.045 4.346 -5.450 1.00 1.08 C ATOM 225 O LEU A 13 2.259 4.134 -6.376 1.00 1.49 O ATOM 226 CB LEU A 13 5.197 3.673 -6.548 1.00 1.56 C ATOM 227 CG LEU A 13 6.074 4.936 -6.590 1.00 1.95 C ATOM 228 CD1 LEU A 13 7.097 4.825 -7.708 1.00 2.30 C ATOM 229 CD2 LEU A 13 5.238 6.193 -6.783 1.00 2.53 C ATOM 0 H LEU A 13 2.929 1.978 -4.913 1.00 1.21 H new ATOM 0 HA LEU A 13 4.878 3.828 -4.433 1.00 1.25 H new ATOM 0 HB2 LEU A 13 5.848 2.802 -6.626 1.00 1.56 H new ATOM 0 HB3 LEU A 13 4.556 3.672 -7.430 1.00 1.56 H new ATOM 0 HG LEU A 13 6.586 5.014 -5.631 1.00 1.95 H new ATOM 0 HD11 LEU A 13 7.712 5.724 -7.729 1.00 2.30 H new ATOM 0 HD12 LEU A 13 7.731 3.955 -7.536 1.00 2.30 H new ATOM 0 HD13 LEU A 13 6.582 4.716 -8.663 1.00 2.30 H new ATOM 0 HD21 LEU A 13 5.892 7.065 -6.808 1.00 2.53 H new ATOM 0 HD22 LEU A 13 4.689 6.124 -7.722 1.00 2.53 H new ATOM 0 HD23 LEU A 13 4.533 6.291 -5.957 1.00 2.53 H new ATOM 241 N ARG A 14 2.849 5.286 -4.532 1.00 0.85 N ATOM 242 CA ARG A 14 1.708 6.200 -4.590 1.00 0.78 C ATOM 243 C ARG A 14 1.862 7.295 -3.541 1.00 0.70 C ATOM 244 O ARG A 14 1.589 8.464 -3.812 1.00 1.17 O ATOM 245 CB ARG A 14 0.394 5.444 -4.361 1.00 0.82 C ATOM 246 CG ARG A 14 -0.848 6.290 -4.605 1.00 1.09 C ATOM 247 CD ARG A 14 -0.907 6.782 -6.043 1.00 1.35 C ATOM 248 NE ARG A 14 -2.104 7.575 -6.310 1.00 1.91 N ATOM 249 CZ ARG A 14 -2.378 8.131 -7.489 1.00 2.53 C ATOM 250 NH1 ARG A 14 -1.548 7.971 -8.515 1.00 2.74 N ATOM 251 NH2 ARG A 14 -3.481 8.850 -7.644 1.00 3.29 N ATOM 0 H ARG A 14 3.467 5.437 -3.735 1.00 0.85 H new ATOM 0 HA ARG A 14 1.681 6.652 -5.582 1.00 0.78 H new ATOM 0 HB2 ARG A 14 0.366 4.575 -5.018 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.373 5.071 -3.337 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -1.740 5.704 -4.382 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -0.849 7.143 -3.926 1.00 1.09 H new ATOM 0 HD2 ARG A 14 -0.022 7.382 -6.256 1.00 1.35 H new ATOM 0 HD3 ARG A 14 -0.883 5.927 -6.718 1.00 1.35 H new ATOM 0 HE ARG A 14 -2.769 7.711 -5.549 1.00 1.91 H new ATOM 0 HH11 ARG A 14 -0.697 7.420 -8.401 1.00 2.74 H new ATOM 0 HH12 ARG A 14 -1.762 8.399 -9.416 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -4.121 8.978 -6.860 1.00 3.29 H new ATOM 0 HH22 ARG A 14 -3.690 9.275 -8.547 1.00 3.29 H new ATOM 265 N THR A 15 2.282 6.902 -2.345 1.00 0.64 N ATOM 266 CA THR A 15 2.566 7.845 -1.269 1.00 0.80 C ATOM 267 C THR A 15 1.279 8.464 -0.727 1.00 0.76 C ATOM 268 O THR A 15 0.905 9.582 -1.095 1.00 1.63 O ATOM 269 CB THR A 15 3.524 8.952 -1.743 1.00 1.58 C ATOM 270 OG1 THR A 15 4.697 8.363 -2.322 1.00 2.32 O ATOM 271 CG2 THR A 15 3.929 9.864 -0.593 1.00 2.42 C ATOM 0 H THR A 15 2.435 5.925 -2.094 1.00 0.64 H new ATOM 0 HA THR A 15 3.048 7.289 -0.465 1.00 0.80 H new ATOM 0 HB THR A 15 3.003 9.552 -2.489 1.00 1.58 H new ATOM 0 HG1 THR A 15 5.304 9.071 -2.624 1.00 2.32 H new ATOM 0 HG21 THR A 15 4.606 10.635 -0.961 1.00 2.42 H new ATOM 0 HG22 THR A 15 3.040 10.333 -0.170 1.00 2.42 H new ATOM 0 HG23 THR A 15 4.431 9.278 0.177 1.00 2.42 H new ATOM 279 N VAL A 16 0.606 7.709 0.136 1.00 0.50 N ATOM 280 CA VAL A 16 -0.633 8.136 0.773 1.00 0.96 C ATOM 281 C VAL A 16 -1.222 6.921 1.510 1.00 0.62 C ATOM 282 O VAL A 16 -0.458 6.036 1.894 1.00 0.69 O ATOM 283 CB VAL A 16 -1.623 8.739 -0.274 1.00 1.80 C ATOM 284 CG1 VAL A 16 -2.278 7.668 -1.135 1.00 2.68 C ATOM 285 CG2 VAL A 16 -2.656 9.649 0.385 1.00 2.46 C ATOM 0 H VAL A 16 0.909 6.776 0.415 1.00 0.50 H new ATOM 0 HA VAL A 16 -0.443 8.933 1.492 1.00 0.96 H new ATOM 0 HB VAL A 16 -1.029 9.358 -0.947 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -2.957 8.138 -1.846 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -1.510 7.116 -1.677 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -2.837 6.982 -0.499 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -3.326 10.049 -0.376 1.00 2.46 H new ATOM 0 HG22 VAL A 16 -3.233 9.078 1.113 1.00 2.46 H new ATOM 0 HG23 VAL A 16 -2.148 10.471 0.889 1.00 2.46 H new ATOM 295 N ILE A 17 -2.541 6.865 1.715 1.00 0.54 N ATOM 296 CA ILE A 17 -3.176 5.716 2.369 1.00 0.52 C ATOM 297 C ILE A 17 -2.845 4.423 1.618 1.00 0.50 C ATOM 298 O ILE A 17 -2.775 3.348 2.215 1.00 0.63 O ATOM 299 CB ILE A 17 -4.715 5.918 2.481 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.378 4.812 3.330 1.00 1.03 C ATOM 301 CG2 ILE A 17 -5.354 6.005 1.098 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.871 3.603 2.551 1.00 0.96 C ATOM 0 H ILE A 17 -3.190 7.601 1.438 1.00 0.54 H new ATOM 0 HA ILE A 17 -2.778 5.635 3.381 1.00 0.52 H new ATOM 0 HB ILE A 17 -4.884 6.864 2.995 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -4.662 4.474 4.079 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -6.221 5.246 3.868 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -6.430 6.146 1.202 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -4.929 6.848 0.553 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -5.161 5.083 0.549 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.320 2.886 3.238 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -6.615 3.920 1.820 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -5.032 3.136 2.035 1.00 0.96 H new ATOM 314 N THR A 18 -2.628 4.549 0.311 1.00 0.57 N ATOM 315 CA THR A 18 -2.156 3.446 -0.504 1.00 0.73 C ATOM 316 C THR A 18 -0.844 2.922 0.053 1.00 0.85 C ATOM 317 O THR A 18 -0.742 1.774 0.480 1.00 1.38 O ATOM 318 CB THR A 18 -1.940 3.895 -1.962 1.00 0.92 C ATOM 319 OG1 THR A 18 -3.120 4.551 -2.450 1.00 1.01 O ATOM 320 CG2 THR A 18 -1.612 2.707 -2.853 1.00 1.26 C ATOM 0 H THR A 18 -2.775 5.416 -0.205 1.00 0.57 H new ATOM 0 HA THR A 18 -2.911 2.660 -0.484 1.00 0.73 H new ATOM 0 HB THR A 18 -1.099 4.588 -1.985 1.00 0.92 H new ATOM 0 HG1 THR A 18 -3.195 4.412 -3.417 1.00 1.01 H new ATOM 0 HG21 THR A 18 -1.464 3.050 -3.877 1.00 1.26 H new ATOM 0 HG22 THR A 18 -0.702 2.225 -2.497 1.00 1.26 H new ATOM 0 HG23 THR A 18 -2.435 1.993 -2.825 1.00 1.26 H new ATOM 328 N SER A 19 0.150 3.791 0.052 1.00 0.55 N ATOM 329 CA SER A 19 1.444 3.487 0.622 1.00 0.65 C ATOM 330 C SER A 19 1.429 3.546 2.150 1.00 0.57 C ATOM 331 O SER A 19 2.250 4.233 2.755 1.00 0.68 O ATOM 332 CB SER A 19 2.460 4.477 0.076 1.00 0.82 C ATOM 333 OG SER A 19 2.445 4.488 -1.340 1.00 1.58 O ATOM 0 H SER A 19 0.080 4.728 -0.345 1.00 0.55 H new ATOM 0 HA SER A 19 1.711 2.468 0.344 1.00 0.65 H new ATOM 0 HB2 SER A 19 2.240 5.476 0.454 1.00 0.82 H new ATOM 0 HB3 SER A 19 3.457 4.214 0.431 1.00 0.82 H new ATOM 0 HG SER A 19 3.180 3.935 -1.679 1.00 1.58 H new ATOM 339 N HIS A 20 0.503 2.835 2.778 1.00 0.50 N ATOM 340 CA HIS A 20 0.455 2.793 4.231 1.00 0.48 C ATOM 341 C HIS A 20 1.004 1.468 4.747 1.00 0.47 C ATOM 342 O HIS A 20 1.948 1.444 5.537 1.00 0.71 O ATOM 343 CB HIS A 20 -0.968 3.009 4.750 1.00 0.51 C ATOM 344 CG HIS A 20 -1.010 3.285 6.223 1.00 0.78 C ATOM 345 ND1 HIS A 20 -1.489 2.386 7.152 1.00 1.51 N ATOM 346 CD2 HIS A 20 -0.604 4.368 6.928 1.00 1.50 C ATOM 347 CE1 HIS A 20 -1.374 2.904 8.362 1.00 1.65 C ATOM 348 NE2 HIS A 20 -0.840 4.103 8.251 1.00 1.62 N ATOM 0 H HIS A 20 -0.217 2.285 2.310 1.00 0.50 H new ATOM 0 HA HIS A 20 1.079 3.605 4.604 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -1.423 3.843 4.215 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.568 2.125 4.533 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -0.174 5.272 6.523 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -1.668 2.426 9.285 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -0.635 4.733 9.026 1.00 1.62 H new ATOM 357 N ILE A 21 0.405 0.374 4.302 1.00 0.43 N ATOM 358 CA ILE A 21 0.853 -0.955 4.679 1.00 0.57 C ATOM 359 C ILE A 21 1.616 -1.571 3.516 1.00 0.70 C ATOM 360 O ILE A 21 1.270 -1.356 2.357 1.00 1.77 O ATOM 361 CB ILE A 21 -0.327 -1.880 5.059 1.00 0.75 C ATOM 362 CG1 ILE A 21 -1.197 -1.239 6.143 1.00 1.53 C ATOM 363 CG2 ILE A 21 0.182 -3.238 5.523 1.00 1.22 C ATOM 364 CD1 ILE A 21 -2.373 -2.098 6.556 1.00 2.22 C ATOM 0 H ILE A 21 -0.399 0.383 3.674 1.00 0.43 H new ATOM 0 HA ILE A 21 1.494 -0.856 5.555 1.00 0.57 H new ATOM 0 HB ILE A 21 -0.940 -2.025 4.169 1.00 0.75 H new ATOM 0 HG12 ILE A 21 -0.581 -1.034 7.019 1.00 1.53 H new ATOM 0 HG13 ILE A 21 -1.567 -0.279 5.782 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -0.664 -3.873 5.786 1.00 1.22 H new ATOM 0 HG22 ILE A 21 0.752 -3.706 4.721 1.00 1.22 H new ATOM 0 HG23 ILE A 21 0.822 -3.108 6.395 1.00 1.22 H new ATOM 0 HD11 ILE A 21 -2.947 -1.583 7.327 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -3.011 -2.282 5.691 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -2.010 -3.048 6.948 1.00 2.22 H new ATOM 376 N ASP A 22 2.649 -2.326 3.820 1.00 0.64 N ATOM 377 CA ASP A 22 3.484 -2.899 2.782 1.00 0.61 C ATOM 378 C ASP A 22 3.498 -4.414 2.895 1.00 0.59 C ATOM 379 O ASP A 22 3.183 -4.967 3.951 1.00 0.70 O ATOM 380 CB ASP A 22 4.908 -2.353 2.921 1.00 0.83 C ATOM 381 CG ASP A 22 5.795 -2.656 1.735 1.00 1.46 C ATOM 382 OD1 ASP A 22 6.450 -3.705 1.741 1.00 1.93 O ATOM 383 OD2 ASP A 22 5.803 -1.867 0.773 1.00 2.12 O ATOM 0 H ASP A 22 2.932 -2.558 4.772 1.00 0.64 H new ATOM 0 HA ASP A 22 3.082 -2.627 1.806 1.00 0.61 H new ATOM 0 HB2 ASP A 22 4.861 -1.273 3.062 1.00 0.83 H new ATOM 0 HB3 ASP A 22 5.362 -2.772 3.819 1.00 0.83 H new ATOM 388 N LYS A 23 3.846 -5.081 1.805 1.00 0.60 N ATOM 389 CA LYS A 23 4.051 -6.525 1.824 1.00 0.70 C ATOM 390 C LYS A 23 5.198 -6.902 2.761 1.00 0.74 C ATOM 391 O LYS A 23 5.245 -8.015 3.281 1.00 1.03 O ATOM 392 CB LYS A 23 4.296 -7.059 0.404 1.00 0.89 C ATOM 393 CG LYS A 23 5.146 -6.152 -0.480 1.00 1.00 C ATOM 394 CD LYS A 23 6.618 -6.214 -0.121 1.00 1.32 C ATOM 395 CE LYS A 23 7.412 -5.132 -0.831 1.00 1.39 C ATOM 396 NZ LYS A 23 8.874 -5.313 -0.644 1.00 1.96 N ATOM 0 H LYS A 23 3.993 -4.646 0.894 1.00 0.60 H new ATOM 0 HA LYS A 23 3.143 -6.992 2.206 1.00 0.70 H new ATOM 0 HB2 LYS A 23 4.781 -8.032 0.475 1.00 0.89 H new ATOM 0 HB3 LYS A 23 3.333 -7.218 -0.081 1.00 0.89 H new ATOM 0 HG2 LYS A 23 5.016 -6.440 -1.523 1.00 1.00 H new ATOM 0 HG3 LYS A 23 4.795 -5.124 -0.387 1.00 1.00 H new ATOM 0 HD2 LYS A 23 6.735 -6.104 0.957 1.00 1.32 H new ATOM 0 HD3 LYS A 23 7.017 -7.193 -0.387 1.00 1.32 H new ATOM 0 HE2 LYS A 23 7.176 -5.147 -1.895 1.00 1.39 H new ATOM 0 HE3 LYS A 23 7.115 -4.154 -0.452 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 9.384 -4.556 -1.143 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 9.102 -5.274 0.370 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 9.162 -6.236 -1.028 1.00 1.96 H new ATOM 410 N VAL A 24 6.117 -5.966 2.978 1.00 0.82 N ATOM 411 CA VAL A 24 7.204 -6.153 3.927 1.00 1.06 C ATOM 412 C VAL A 24 7.377 -4.881 4.740 1.00 1.27 C ATOM 413 O VAL A 24 6.876 -4.794 5.864 1.00 2.02 O ATOM 414 CB VAL A 24 8.547 -6.530 3.252 1.00 1.63 C ATOM 415 CG1 VAL A 24 9.663 -6.627 4.284 1.00 2.33 C ATOM 416 CG2 VAL A 24 8.428 -7.841 2.490 1.00 2.70 C ATOM 0 H VAL A 24 6.128 -5.063 2.503 1.00 0.82 H new ATOM 0 HA VAL A 24 6.933 -6.991 4.569 1.00 1.06 H new ATOM 0 HB VAL A 24 8.793 -5.740 2.543 1.00 1.63 H new ATOM 0 HG11 VAL A 24 10.596 -6.893 3.787 1.00 2.33 H new ATOM 0 HG12 VAL A 24 9.780 -5.666 4.785 1.00 2.33 H new ATOM 0 HG13 VAL A 24 9.413 -7.392 5.019 1.00 2.33 H new ATOM 0 HG21 VAL A 24 9.385 -8.081 2.027 1.00 2.70 H new ATOM 0 HG22 VAL A 24 8.149 -8.638 3.179 1.00 2.70 H new ATOM 0 HG23 VAL A 24 7.665 -7.745 1.718 1.00 2.70 H new ATOM 426 N LEU A 25 8.037 -3.880 4.150 1.00 1.55 N ATOM 427 CA LEU A 25 8.204 -2.586 4.793 1.00 2.24 C ATOM 428 C LEU A 25 9.005 -1.630 3.906 1.00 1.74 C ATOM 429 O LEU A 25 10.161 -1.326 4.202 1.00 1.88 O ATOM 430 CB LEU A 25 8.904 -2.740 6.158 1.00 3.36 C ATOM 431 CG LEU A 25 8.492 -1.734 7.249 1.00 4.37 C ATOM 432 CD1 LEU A 25 8.874 -0.311 6.872 1.00 4.95 C ATOM 433 CD2 LEU A 25 6.999 -1.823 7.525 1.00 5.09 C ATOM 0 H LEU A 25 8.463 -3.948 3.226 1.00 1.55 H new ATOM 0 HA LEU A 25 7.211 -2.166 4.950 1.00 2.24 H new ATOM 0 HB2 LEU A 25 8.713 -3.747 6.530 1.00 3.36 H new ATOM 0 HB3 LEU A 25 9.980 -2.656 6.003 1.00 3.36 H new ATOM 0 HG LEU A 25 9.035 -1.997 8.157 1.00 4.37 H new ATOM 0 HD11 LEU A 25 8.567 0.370 7.666 1.00 4.95 H new ATOM 0 HD12 LEU A 25 9.954 -0.248 6.736 1.00 4.95 H new ATOM 0 HD13 LEU A 25 8.375 -0.034 5.943 1.00 4.95 H new ATOM 0 HD21 LEU A 25 6.729 -1.104 8.299 1.00 5.09 H new ATOM 0 HD22 LEU A 25 6.446 -1.599 6.613 1.00 5.09 H new ATOM 0 HD23 LEU A 25 6.751 -2.829 7.862 1.00 5.09 H new ATOM 445 N ARG A 26 8.414 -1.175 2.804 1.00 1.41 N ATOM 446 CA ARG A 26 8.975 -0.032 2.090 1.00 1.51 C ATOM 447 C ARG A 26 7.864 0.868 1.495 1.00 1.64 C ATOM 448 O ARG A 26 7.964 1.357 0.369 1.00 2.00 O ATOM 449 CB ARG A 26 10.029 -0.505 1.046 1.00 1.83 C ATOM 450 CG ARG A 26 9.583 -0.657 -0.411 1.00 1.85 C ATOM 451 CD ARG A 26 8.461 -1.662 -0.605 1.00 1.63 C ATOM 452 NE ARG A 26 8.194 -1.884 -2.026 1.00 1.93 N ATOM 453 CZ ARG A 26 6.994 -2.160 -2.535 1.00 2.37 C ATOM 454 NH1 ARG A 26 5.928 -2.236 -1.749 1.00 2.64 N ATOM 455 NH2 ARG A 26 6.859 -2.344 -3.842 1.00 2.82 N ATOM 0 H ARG A 26 7.567 -1.569 2.394 1.00 1.41 H new ATOM 0 HA ARG A 26 9.508 0.602 2.799 1.00 1.51 H new ATOM 0 HB2 ARG A 26 10.860 0.200 1.068 1.00 1.83 H new ATOM 0 HB3 ARG A 26 10.418 -1.468 1.378 1.00 1.83 H new ATOM 0 HG2 ARG A 26 9.258 0.314 -0.785 1.00 1.85 H new ATOM 0 HG3 ARG A 26 10.439 -0.961 -1.014 1.00 1.85 H new ATOM 0 HD2 ARG A 26 8.728 -2.606 -0.130 1.00 1.63 H new ATOM 0 HD3 ARG A 26 7.557 -1.302 -0.114 1.00 1.63 H new ATOM 0 HE ARG A 26 8.981 -1.823 -2.672 1.00 1.93 H new ATOM 0 HH11 ARG A 26 6.023 -2.083 -0.745 1.00 2.64 H new ATOM 0 HH12 ARG A 26 5.014 -2.448 -2.149 1.00 2.64 H new ATOM 0 HH21 ARG A 26 7.672 -2.274 -4.454 1.00 2.82 H new ATOM 0 HH22 ARG A 26 5.942 -2.555 -4.235 1.00 2.82 H new