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+ 170:sc= -0.0222 (180deg=-0.177) USER MOD Single : A 4 ASN : amide:sc= -0.427 K(o=-0.43,f=-3.3!) USER MOD Single : A 8 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0159) 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 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -51:sc= -1.04 USER MOD Single : A 19 SER OG : rot -38:sc= 1.19 USER MOD Single : A 20 HIS : no HD1:sc= -1.69! K(o=-1.7!,f=0.39) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 -8.929 2.419 1.158 1.00 2.07 N ATOM 28 CA LYS A 2 -8.403 1.133 1.597 1.00 1.95 C ATOM 29 C LYS A 2 -9.177 0.018 0.914 1.00 1.65 C ATOM 30 O LYS A 2 -10.400 0.093 0.800 1.00 1.89 O ATOM 31 CB LYS A 2 -8.515 0.942 3.119 1.00 2.32 C ATOM 32 CG LYS A 2 -7.831 2.004 3.978 1.00 2.94 C ATOM 33 CD LYS A 2 -8.631 3.295 4.074 1.00 3.78 C ATOM 34 CE LYS A 2 -10.005 3.072 4.693 1.00 4.77 C ATOM 35 NZ LYS A 2 -9.930 2.428 6.032 1.00 5.53 N ATOM 0 HA LYS A 2 -7.347 1.105 1.330 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -9.572 0.913 3.385 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -8.095 -0.031 3.375 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -7.672 1.606 4.980 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -6.847 2.222 3.562 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -8.078 4.020 4.671 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -8.747 3.724 3.079 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -10.519 4.029 4.782 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -10.603 2.450 4.027 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -10.867 2.452 6.482 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -9.622 1.440 5.925 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -9.248 2.941 6.626 1.00 5.53 H new ATOM 49 N CYS A 3 -8.484 -1.003 0.447 1.00 1.55 N ATOM 50 CA CYS A 3 -9.158 -2.120 -0.186 1.00 1.38 C ATOM 51 C CYS A 3 -8.502 -3.460 0.166 1.00 1.24 C ATOM 52 O CYS A 3 -8.946 -4.139 1.093 1.00 2.20 O ATOM 53 CB CYS A 3 -9.285 -1.900 -1.708 1.00 1.52 C ATOM 54 SG CYS A 3 -7.731 -1.707 -2.669 1.00 1.84 S ATOM 0 H CYS A 3 -7.468 -1.082 0.493 1.00 1.55 H new ATOM 0 HA CYS A 3 -10.171 -2.168 0.214 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -9.836 -2.743 -2.125 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -9.893 -1.010 -1.870 1.00 1.52 H new ATOM 59 N ASN A 4 -7.443 -3.837 -0.535 1.00 0.70 N ATOM 60 CA ASN A 4 -6.810 -5.135 -0.304 1.00 0.87 C ATOM 61 C ASN A 4 -5.294 -5.056 -0.501 1.00 0.68 C ATOM 62 O ASN A 4 -4.666 -4.064 -0.123 1.00 1.02 O ATOM 63 CB ASN A 4 -7.437 -6.198 -1.225 1.00 1.25 C ATOM 64 CG ASN A 4 -7.243 -5.917 -2.706 1.00 2.18 C ATOM 65 OD1 ASN A 4 -7.094 -4.771 -3.128 1.00 2.90 O ATOM 66 ND2 ASN A 4 -7.264 -6.968 -3.506 1.00 2.72 N ATOM 0 H ASN A 4 -7.005 -3.272 -1.262 1.00 0.70 H new ATOM 0 HA ASN A 4 -6.986 -5.426 0.732 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -7.004 -7.170 -0.989 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -8.504 -6.264 -1.014 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -7.154 -6.845 -4.513 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -7.390 -7.903 -3.117 1.00 2.72 H new ATOM 73 N PHE A 5 -4.700 -6.115 -1.041 1.00 0.48 N ATOM 74 CA PHE A 5 -3.272 -6.127 -1.325 1.00 0.38 C ATOM 75 C PHE A 5 -2.938 -5.170 -2.465 1.00 0.34 C ATOM 76 O PHE A 5 -3.757 -4.942 -3.354 1.00 0.42 O ATOM 77 CB PHE A 5 -2.788 -7.548 -1.633 1.00 0.52 C ATOM 78 CG PHE A 5 -3.732 -8.362 -2.476 1.00 0.80 C ATOM 79 CD1 PHE A 5 -3.807 -8.174 -3.846 1.00 1.02 C ATOM 80 CD2 PHE A 5 -4.543 -9.322 -1.891 1.00 1.16 C ATOM 81 CE1 PHE A 5 -4.670 -8.926 -4.616 1.00 1.41 C ATOM 82 CE2 PHE A 5 -5.407 -10.078 -2.656 1.00 1.54 C ATOM 83 CZ PHE A 5 -5.471 -9.878 -4.020 1.00 1.62 C ATOM 0 H PHE A 5 -5.187 -6.976 -1.290 1.00 0.48 H new ATOM 0 HA PHE A 5 -2.745 -5.782 -0.435 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -1.826 -7.488 -2.143 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -2.618 -8.072 -0.692 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -3.182 -7.430 -4.317 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -4.498 -9.480 -0.824 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -4.718 -8.770 -5.684 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -6.032 -10.825 -2.189 1.00 1.54 H new ATOM 0 HZ PHE A 5 -6.148 -10.467 -4.621 1.00 1.62 H new ATOM 93 N LEU A 6 -1.727 -4.615 -2.413 1.00 0.36 N ATOM 94 CA LEU A 6 -1.306 -3.551 -3.324 1.00 0.46 C ATOM 95 C LEU A 6 -2.288 -2.389 -3.215 1.00 0.51 C ATOM 96 O LEU A 6 -2.882 -1.965 -4.206 1.00 0.70 O ATOM 97 CB LEU A 6 -1.211 -4.030 -4.790 1.00 0.50 C ATOM 98 CG LEU A 6 -0.242 -5.192 -5.095 1.00 0.54 C ATOM 99 CD1 LEU A 6 1.027 -5.122 -4.257 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.929 -6.532 -4.908 1.00 0.60 C ATOM 0 H LEU A 6 -1.012 -4.890 -1.740 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.305 -3.234 -3.031 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.208 -4.330 -5.112 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -0.920 -3.178 -5.405 1.00 0.50 H new ATOM 0 HG LEU A 6 0.054 -5.091 -6.139 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.676 -5.961 -4.509 1.00 0.65 H new ATOM 0 HD12 LEU A 6 1.547 -4.187 -4.462 1.00 0.65 H new ATOM 0 HD13 LEU A 6 0.768 -5.168 -3.199 1.00 0.65 H new ATOM 0 HD21 LEU A 6 -0.226 -7.335 -5.129 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -1.273 -6.624 -3.878 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.782 -6.601 -5.583 1.00 0.60 H new ATOM 112 N CYS A 7 -2.448 -1.873 -1.999 1.00 0.44 N ATOM 113 CA CYS A 7 -3.539 -0.944 -1.702 1.00 0.51 C ATOM 114 C CYS A 7 -3.360 -0.350 -0.305 1.00 0.51 C ATOM 115 O CYS A 7 -3.426 0.863 -0.117 1.00 0.75 O ATOM 116 CB CYS A 7 -4.862 -1.708 -1.811 1.00 0.54 C ATOM 117 SG CYS A 7 -6.378 -0.754 -1.490 1.00 1.35 S ATOM 0 H CYS A 7 -1.841 -2.080 -1.206 1.00 0.44 H new ATOM 0 HA CYS A 7 -3.538 -0.117 -2.412 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -4.931 -2.131 -2.813 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -4.831 -2.545 -1.113 1.00 0.54 H new ATOM 122 N LYS A 8 -3.133 -1.227 0.660 1.00 0.44 N ATOM 123 CA LYS A 8 -2.768 -0.850 2.018 1.00 0.43 C ATOM 124 C LYS A 8 -2.039 -2.023 2.639 1.00 0.55 C ATOM 125 O LYS A 8 -1.032 -1.864 3.324 1.00 1.05 O ATOM 126 CB LYS A 8 -4.002 -0.495 2.855 1.00 0.47 C ATOM 127 CG LYS A 8 -3.672 -0.165 4.305 1.00 0.60 C ATOM 128 CD LYS A 8 -4.883 0.350 5.067 1.00 0.84 C ATOM 129 CE LYS A 8 -5.954 -0.718 5.239 1.00 1.55 C ATOM 130 NZ LYS A 8 -5.554 -1.775 6.204 1.00 2.26 N ATOM 0 H LYS A 8 -3.198 -2.235 0.521 1.00 0.44 H new ATOM 0 HA LYS A 8 -2.134 0.036 1.992 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -4.507 0.358 2.401 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -4.702 -1.330 2.830 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -3.286 -1.056 4.800 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -2.881 0.584 4.334 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -4.568 0.707 6.048 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -5.306 1.204 4.538 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -6.878 -0.250 5.580 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -6.166 -1.175 4.272 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -6.348 -2.431 6.350 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -4.738 -2.298 5.827 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -5.296 -1.337 7.111 1.00 2.26 H new ATOM 144 N LEU A 9 -2.572 -3.206 2.361 1.00 0.36 N ATOM 145 CA LEU A 9 -1.957 -4.461 2.779 1.00 0.54 C ATOM 146 C LEU A 9 -0.559 -4.585 2.183 1.00 0.71 C ATOM 147 O LEU A 9 0.429 -4.641 2.907 1.00 1.52 O ATOM 148 CB LEU A 9 -2.820 -5.647 2.336 1.00 0.55 C ATOM 149 CG LEU A 9 -4.075 -5.923 3.176 1.00 0.77 C ATOM 150 CD1 LEU A 9 -5.085 -4.791 3.052 1.00 1.04 C ATOM 151 CD2 LEU A 9 -4.704 -7.243 2.761 1.00 1.17 C ATOM 0 H LEU A 9 -3.441 -3.323 1.840 1.00 0.36 H new ATOM 0 HA LEU A 9 -1.881 -4.467 3.866 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.128 -5.480 1.304 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -2.200 -6.543 2.342 1.00 0.55 H new ATOM 0 HG LEU A 9 -3.774 -5.987 4.222 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -5.962 -5.018 3.659 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -4.634 -3.861 3.399 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.384 -4.682 2.009 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -5.593 -7.428 3.364 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -4.982 -7.198 1.708 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -3.988 -8.051 2.913 1.00 1.17 H new ATOM 163 N LYS A 10 -0.491 -4.645 0.858 1.00 0.46 N ATOM 164 CA LYS A 10 0.786 -4.554 0.160 1.00 0.57 C ATOM 165 C LYS A 10 0.859 -3.208 -0.547 1.00 0.77 C ATOM 166 O LYS A 10 -0.026 -2.372 -0.360 1.00 1.83 O ATOM 167 CB LYS A 10 0.971 -5.695 -0.839 1.00 0.67 C ATOM 168 CG LYS A 10 0.711 -7.067 -0.255 1.00 1.07 C ATOM 169 CD LYS A 10 0.895 -8.154 -1.298 1.00 1.20 C ATOM 170 CE LYS A 10 0.434 -9.502 -0.777 1.00 1.11 C ATOM 171 NZ LYS A 10 0.607 -10.583 -1.784 1.00 1.42 N ATOM 0 H LYS A 10 -1.301 -4.756 0.248 1.00 0.46 H new ATOM 0 HA LYS A 10 1.592 -4.640 0.889 1.00 0.57 H new ATOM 0 HB2 LYS A 10 0.301 -5.537 -1.684 1.00 0.67 H new ATOM 0 HB3 LYS A 10 1.989 -5.663 -1.228 1.00 0.67 H new ATOM 0 HG2 LYS A 10 1.388 -7.243 0.581 1.00 1.07 H new ATOM 0 HG3 LYS A 10 -0.303 -7.109 0.142 1.00 1.07 H new ATOM 0 HD2 LYS A 10 0.333 -7.898 -2.196 1.00 1.20 H new ATOM 0 HD3 LYS A 10 1.945 -8.212 -1.584 1.00 1.20 H new ATOM 0 HE2 LYS A 10 0.995 -9.753 0.123 1.00 1.11 H new ATOM 0 HE3 LYS A 10 -0.616 -9.439 -0.491 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 0.279 -11.485 -1.384 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 0.051 -10.358 -2.634 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 1.612 -10.662 -2.039 1.00 1.42 H new ATOM 185 N GLU A 11 1.857 -3.020 -1.394 1.00 0.65 N ATOM 186 CA GLU A 11 2.204 -1.683 -1.862 1.00 0.62 C ATOM 187 C GLU A 11 1.700 -1.344 -3.265 1.00 0.73 C ATOM 188 O GLU A 11 1.308 -2.202 -4.045 1.00 1.08 O ATOM 189 CB GLU A 11 3.712 -1.504 -1.861 1.00 1.17 C ATOM 190 CG GLU A 11 4.416 -2.190 -3.018 1.00 2.19 C ATOM 191 CD GLU A 11 4.699 -3.663 -2.794 1.00 3.07 C ATOM 192 OE1 GLU A 11 3.743 -4.456 -2.640 1.00 3.61 O ATOM 193 OE2 GLU A 11 5.890 -4.040 -2.818 1.00 3.65 O ATOM 0 H GLU A 11 2.439 -3.768 -1.771 1.00 0.65 H new ATOM 0 HA GLU A 11 1.707 -1.008 -1.165 1.00 0.62 H new ATOM 0 HB2 GLU A 11 3.941 -0.439 -1.890 1.00 1.17 H new ATOM 0 HB3 GLU A 11 4.113 -1.891 -0.924 1.00 1.17 H new ATOM 0 HG2 GLU A 11 3.805 -2.082 -3.914 1.00 2.19 H new ATOM 0 HG3 GLU A 11 5.358 -1.677 -3.210 1.00 2.19 H new ATOM 200 N LYS A 12 1.729 -0.052 -3.551 1.00 0.81 N ATOM 201 CA LYS A 12 1.527 0.487 -4.884 1.00 1.17 C ATOM 202 C LYS A 12 2.119 1.890 -4.901 1.00 1.32 C ATOM 203 O LYS A 12 2.607 2.363 -3.870 1.00 2.11 O ATOM 204 CB LYS A 12 0.040 0.544 -5.217 1.00 1.38 C ATOM 205 CG LYS A 12 -0.687 1.591 -4.405 1.00 1.40 C ATOM 206 CD LYS A 12 -2.166 1.317 -4.305 1.00 1.23 C ATOM 207 CE LYS A 12 -2.917 1.796 -5.537 1.00 1.45 C ATOM 208 NZ LYS A 12 -4.371 1.487 -5.466 1.00 1.86 N ATOM 0 H LYS A 12 1.897 0.666 -2.846 1.00 0.81 H new ATOM 0 HA LYS A 12 2.010 -0.147 -5.627 1.00 1.17 H new ATOM 0 HB2 LYS A 12 -0.085 0.758 -6.278 1.00 1.38 H new ATOM 0 HB3 LYS A 12 -0.409 -0.432 -5.034 1.00 1.38 H new ATOM 0 HG2 LYS A 12 -0.259 1.631 -3.403 1.00 1.40 H new ATOM 0 HG3 LYS A 12 -0.532 2.570 -4.858 1.00 1.40 H new ATOM 0 HD2 LYS A 12 -2.329 0.247 -4.174 1.00 1.23 H new ATOM 0 HD3 LYS A 12 -2.568 1.811 -3.420 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -2.781 2.872 -5.647 1.00 1.45 H new ATOM 0 HE3 LYS A 12 -2.491 1.328 -6.425 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -4.842 1.832 -6.327 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -4.504 0.459 -5.387 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -4.785 1.954 -4.634 1.00 1.86 H new ATOM 222 N LEU A 13 2.063 2.561 -6.038 1.00 1.21 N ATOM 223 CA LEU A 13 2.592 3.914 -6.144 1.00 1.25 C ATOM 224 C LEU A 13 1.618 4.907 -5.504 1.00 1.08 C ATOM 225 O LEU A 13 0.824 5.550 -6.193 1.00 1.49 O ATOM 226 CB LEU A 13 2.831 4.263 -7.620 1.00 1.56 C ATOM 227 CG LEU A 13 3.991 5.227 -7.907 1.00 1.95 C ATOM 228 CD1 LEU A 13 4.215 5.343 -9.404 1.00 2.30 C ATOM 229 CD2 LEU A 13 3.727 6.600 -7.311 1.00 2.53 C ATOM 0 H LEU A 13 1.658 2.195 -6.900 1.00 1.21 H new ATOM 0 HA LEU A 13 3.543 3.974 -5.614 1.00 1.25 H new ATOM 0 HB2 LEU A 13 3.011 3.337 -8.167 1.00 1.56 H new ATOM 0 HB3 LEU A 13 1.916 4.698 -8.022 1.00 1.56 H new ATOM 0 HG LEU A 13 4.889 4.823 -7.439 1.00 1.95 H new ATOM 0 HD11 LEU A 13 5.040 6.029 -9.596 1.00 2.30 H new ATOM 0 HD12 LEU A 13 4.456 4.362 -9.813 1.00 2.30 H new ATOM 0 HD13 LEU A 13 3.310 5.722 -9.879 1.00 2.30 H new ATOM 0 HD21 LEU A 13 4.566 7.260 -7.531 1.00 2.53 H new ATOM 0 HD22 LEU A 13 2.816 7.015 -7.743 1.00 2.53 H new ATOM 0 HD23 LEU A 13 3.609 6.511 -6.231 1.00 2.53 H new ATOM 241 N ARG A 14 1.669 5.019 -4.179 1.00 0.85 N ATOM 242 CA ARG A 14 0.776 5.919 -3.460 1.00 0.78 C ATOM 243 C ARG A 14 1.504 6.757 -2.415 1.00 0.70 C ATOM 244 O ARG A 14 1.271 7.960 -2.321 1.00 1.17 O ATOM 245 CB ARG A 14 -0.370 5.150 -2.803 1.00 0.82 C ATOM 246 CG ARG A 14 -1.668 5.193 -3.594 1.00 1.09 C ATOM 247 CD ARG A 14 -2.117 6.626 -3.826 1.00 1.35 C ATOM 248 NE ARG A 14 -3.495 6.713 -4.296 1.00 1.91 N ATOM 249 CZ ARG A 14 -4.102 7.859 -4.591 1.00 2.53 C ATOM 250 NH1 ARG A 14 -3.432 9.006 -4.525 1.00 2.74 N ATOM 251 NH2 ARG A 14 -5.375 7.861 -4.963 1.00 3.29 N ATOM 0 H ARG A 14 2.316 4.500 -3.585 1.00 0.85 H new ATOM 0 HA ARG A 14 0.368 6.603 -4.205 1.00 0.78 H new ATOM 0 HB2 ARG A 14 -0.070 4.111 -2.671 1.00 0.82 H new ATOM 0 HB3 ARG A 14 -0.547 5.559 -1.808 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -1.531 4.691 -4.552 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -2.444 4.648 -3.057 1.00 1.09 H new ATOM 0 HD2 ARG A 14 -2.017 7.189 -2.898 1.00 1.35 H new ATOM 0 HD3 ARG A 14 -1.458 7.096 -4.556 1.00 1.35 H new ATOM 0 HE ARG A 14 -4.022 5.847 -4.404 1.00 1.91 H new ATOM 0 HH11 ARG A 14 -2.450 9.008 -4.248 1.00 2.74 H new ATOM 0 HH12 ARG A 14 -3.900 9.884 -4.752 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -5.890 6.983 -5.023 1.00 3.29 H new ATOM 0 HH22 ARG A 14 -5.839 8.741 -5.189 1.00 3.29 H new ATOM 265 N THR A 15 2.351 6.111 -1.604 1.00 0.64 N ATOM 266 CA THR A 15 3.199 6.812 -0.645 1.00 0.80 C ATOM 267 C THR A 15 2.393 7.350 0.550 1.00 0.76 C ATOM 268 O THR A 15 2.959 7.879 1.508 1.00 1.63 O ATOM 269 CB THR A 15 3.970 7.948 -1.347 1.00 1.58 C ATOM 270 OG1 THR A 15 4.531 7.451 -2.572 1.00 2.32 O ATOM 271 CG2 THR A 15 5.087 8.498 -0.470 1.00 2.42 C ATOM 0 H THR A 15 2.464 5.097 -1.597 1.00 0.64 H new ATOM 0 HA THR A 15 3.916 6.094 -0.247 1.00 0.80 H new ATOM 0 HB THR A 15 3.269 8.758 -1.547 1.00 1.58 H new ATOM 0 HG1 THR A 15 5.021 8.170 -3.023 1.00 2.32 H new ATOM 0 HG21 THR A 15 5.606 9.296 -1.000 1.00 2.42 H new ATOM 0 HG22 THR A 15 4.664 8.892 0.454 1.00 2.42 H new ATOM 0 HG23 THR A 15 5.792 7.700 -0.235 1.00 2.42 H new ATOM 279 N VAL A 16 1.071 7.188 0.512 1.00 0.50 N ATOM 280 CA VAL A 16 0.233 7.588 1.638 1.00 0.96 C ATOM 281 C VAL A 16 -0.659 6.438 2.110 1.00 0.62 C ATOM 282 O VAL A 16 -0.288 5.715 3.030 1.00 0.69 O ATOM 283 CB VAL A 16 -0.645 8.815 1.316 1.00 1.80 C ATOM 284 CG1 VAL A 16 -1.449 9.215 2.543 1.00 2.68 C ATOM 285 CG2 VAL A 16 0.203 9.981 0.829 1.00 2.46 C ATOM 0 H VAL A 16 0.563 6.787 -0.277 1.00 0.50 H new ATOM 0 HA VAL A 16 0.921 7.862 2.438 1.00 0.96 H new ATOM 0 HB VAL A 16 -1.333 8.546 0.515 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -2.066 10.082 2.307 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -2.089 8.386 2.845 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -0.769 9.464 3.358 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -0.441 10.832 0.609 1.00 2.46 H new ATOM 0 HG22 VAL A 16 0.919 10.258 1.602 1.00 2.46 H new ATOM 0 HG23 VAL A 16 0.739 9.689 -0.074 1.00 2.46 H new ATOM 295 N ILE A 17 -1.819 6.252 1.466 1.00 0.54 N ATOM 296 CA ILE A 17 -2.792 5.242 1.901 1.00 0.52 C ATOM 297 C ILE A 17 -2.164 3.848 1.885 1.00 0.50 C ATOM 298 O ILE A 17 -2.315 3.072 2.828 1.00 0.63 O ATOM 299 CB ILE A 17 -4.087 5.282 1.025 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.243 4.473 1.652 1.00 1.03 C ATOM 301 CG2 ILE A 17 -3.822 4.800 -0.396 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.082 2.961 1.625 1.00 0.96 C ATOM 0 H ILE A 17 -2.105 6.786 0.645 1.00 0.54 H new ATOM 0 HA ILE A 17 -3.082 5.476 2.925 1.00 0.52 H new ATOM 0 HB ILE A 17 -4.393 6.327 0.984 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -5.362 4.789 2.689 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -6.166 4.731 1.132 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -4.746 4.843 -0.973 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -3.073 5.439 -0.863 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -3.458 3.773 -0.370 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -5.950 2.494 2.091 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -4.998 2.622 0.592 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -4.182 2.681 2.173 1.00 0.96 H new ATOM 314 N THR A 18 -1.427 3.557 0.835 1.00 0.57 N ATOM 315 CA THR A 18 -0.830 2.254 0.671 1.00 0.73 C ATOM 316 C THR A 18 0.406 2.148 1.529 1.00 0.85 C ATOM 317 O THR A 18 0.775 1.077 2.010 1.00 1.38 O ATOM 318 CB THR A 18 -0.466 2.023 -0.787 1.00 0.92 C ATOM 319 OG1 THR A 18 -1.569 2.424 -1.600 1.00 1.01 O ATOM 320 CG2 THR A 18 -0.146 0.565 -1.024 1.00 1.26 C ATOM 0 H THR A 18 -1.227 4.212 0.079 1.00 0.57 H new ATOM 0 HA THR A 18 -1.549 1.495 0.979 1.00 0.73 H new ATOM 0 HB THR A 18 0.416 2.609 -1.044 1.00 0.92 H new ATOM 0 HG1 THR A 18 -2.388 1.993 -1.277 1.00 1.01 H new ATOM 0 HG21 THR A 18 0.113 0.415 -2.072 1.00 1.26 H new ATOM 0 HG22 THR A 18 0.695 0.271 -0.397 1.00 1.26 H new ATOM 0 HG23 THR A 18 -1.015 -0.044 -0.774 1.00 1.26 H new ATOM 328 N SER A 19 1.012 3.295 1.742 1.00 0.55 N ATOM 329 CA SER A 19 2.162 3.410 2.609 1.00 0.65 C ATOM 330 C SER A 19 1.734 3.377 4.073 1.00 0.57 C ATOM 331 O SER A 19 2.472 3.792 4.966 1.00 0.68 O ATOM 332 CB SER A 19 2.926 4.689 2.251 1.00 0.82 C ATOM 333 OG SER A 19 3.952 4.986 3.181 1.00 1.58 O ATOM 0 H SER A 19 0.720 4.175 1.318 1.00 0.55 H new ATOM 0 HA SER A 19 2.830 2.561 2.463 1.00 0.65 H new ATOM 0 HB2 SER A 19 3.361 4.583 1.257 1.00 0.82 H new ATOM 0 HB3 SER A 19 2.228 5.525 2.206 1.00 0.82 H new ATOM 0 HG SER A 19 3.644 4.774 4.087 1.00 1.58 H new ATOM 339 N HIS A 20 0.541 2.853 4.316 1.00 0.50 N ATOM 340 CA HIS A 20 0.062 2.672 5.674 1.00 0.48 C ATOM 341 C HIS A 20 0.654 1.410 6.279 1.00 0.47 C ATOM 342 O HIS A 20 1.013 1.395 7.454 1.00 0.71 O ATOM 343 CB HIS A 20 -1.465 2.620 5.725 1.00 0.51 C ATOM 344 CG HIS A 20 -2.102 3.934 6.064 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.854 4.136 7.201 1.00 1.51 N ATOM 346 CD2 HIS A 20 -2.106 5.113 5.402 1.00 1.50 C ATOM 347 CE1 HIS A 20 -3.295 5.380 7.220 1.00 1.65 C ATOM 348 NE2 HIS A 20 -2.853 5.995 6.140 1.00 1.62 N ATOM 0 H HIS A 20 -0.109 2.548 3.592 1.00 0.50 H new ATOM 0 HA HIS A 20 0.387 3.532 6.260 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -1.841 2.283 4.759 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.770 1.878 6.462 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -1.612 5.322 4.465 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -3.913 5.820 7.989 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -3.037 6.968 5.894 1.00 1.62 H new ATOM 357 N ILE A 21 0.769 0.354 5.476 1.00 0.43 N ATOM 358 CA ILE A 21 1.323 -0.903 5.965 1.00 0.57 C ATOM 359 C ILE A 21 2.434 -1.418 5.048 1.00 0.70 C ATOM 360 O ILE A 21 3.607 -1.401 5.428 1.00 1.77 O ATOM 361 CB ILE A 21 0.234 -1.992 6.103 1.00 0.75 C ATOM 362 CG1 ILE A 21 -0.920 -1.489 6.976 1.00 1.53 C ATOM 363 CG2 ILE A 21 0.827 -3.266 6.692 1.00 1.22 C ATOM 364 CD1 ILE A 21 -2.051 -2.483 7.113 1.00 2.22 C ATOM 0 H ILE A 21 0.489 0.344 4.495 1.00 0.43 H new ATOM 0 HA ILE A 21 1.740 -0.695 6.950 1.00 0.57 H new ATOM 0 HB ILE A 21 -0.155 -2.217 5.110 1.00 0.75 H new ATOM 0 HG12 ILE A 21 -0.537 -1.248 7.968 1.00 1.53 H new ATOM 0 HG13 ILE A 21 -1.310 -0.564 6.551 1.00 1.53 H new ATOM 0 HG21 ILE A 21 0.047 -4.022 6.782 1.00 1.22 H new ATOM 0 HG22 ILE A 21 1.617 -3.636 6.038 1.00 1.22 H new ATOM 0 HG23 ILE A 21 1.242 -3.053 7.677 1.00 1.22 H new ATOM 0 HD11 ILE A 21 -2.833 -2.060 7.744 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -2.461 -2.706 6.128 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -1.676 -3.401 7.566 1.00 2.22 H new ATOM 376 N ASP A 22 2.052 -1.863 3.848 1.00 0.64 N ATOM 377 CA ASP A 22 2.974 -2.508 2.893 1.00 0.61 C ATOM 378 C ASP A 22 3.418 -3.872 3.402 1.00 0.59 C ATOM 379 O ASP A 22 3.368 -4.159 4.602 1.00 0.70 O ATOM 380 CB ASP A 22 4.216 -1.652 2.599 1.00 0.83 C ATOM 381 CG ASP A 22 5.169 -2.325 1.624 1.00 1.46 C ATOM 382 OD1 ASP A 22 4.704 -2.879 0.610 1.00 2.12 O ATOM 383 OD2 ASP A 22 6.387 -2.282 1.861 1.00 1.93 O ATOM 0 H ASP A 22 1.094 -1.789 3.505 1.00 0.64 H new ATOM 0 HA ASP A 22 2.415 -2.623 1.964 1.00 0.61 H new ATOM 0 HB2 ASP A 22 3.903 -0.691 2.191 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.741 -1.447 3.532 1.00 0.83 H new ATOM 388 N LYS A 23 3.850 -4.714 2.478 1.00 0.60 N ATOM 389 CA LYS A 23 4.335 -6.036 2.821 1.00 0.70 C ATOM 390 C LYS A 23 5.642 -5.958 3.618 1.00 0.74 C ATOM 391 O LYS A 23 5.983 -6.897 4.338 1.00 1.03 O ATOM 392 CB LYS A 23 4.484 -6.902 1.558 1.00 0.89 C ATOM 393 CG LYS A 23 5.191 -6.219 0.393 1.00 1.00 C ATOM 394 CD LYS A 23 6.699 -6.215 0.567 1.00 1.32 C ATOM 395 CE LYS A 23 7.383 -5.412 -0.521 1.00 1.39 C ATOM 396 NZ LYS A 23 8.861 -5.559 -0.476 1.00 1.96 N ATOM 0 H LYS A 23 3.874 -4.502 1.481 1.00 0.60 H new ATOM 0 HA LYS A 23 3.598 -6.516 3.465 1.00 0.70 H new ATOM 0 HB2 LYS A 23 5.034 -7.807 1.818 1.00 0.89 H new ATOM 0 HB3 LYS A 23 3.493 -7.214 1.230 1.00 0.89 H new ATOM 0 HG2 LYS A 23 4.935 -6.729 -0.536 1.00 1.00 H new ATOM 0 HG3 LYS A 23 4.834 -5.193 0.303 1.00 1.00 H new ATOM 0 HD2 LYS A 23 6.952 -5.798 1.542 1.00 1.32 H new ATOM 0 HD3 LYS A 23 7.070 -7.240 0.552 1.00 1.32 H new ATOM 0 HE2 LYS A 23 7.016 -5.735 -1.495 1.00 1.39 H new ATOM 0 HE3 LYS A 23 7.120 -4.360 -0.415 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 9.289 -4.994 -1.237 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 9.215 -5.227 0.444 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 9.114 -6.560 -0.603 1.00 1.96 H new ATOM 410 N VAL A 24 6.365 -4.835 3.506 1.00 0.82 N ATOM 411 CA VAL A 24 7.591 -4.637 4.287 1.00 1.06 C ATOM 412 C VAL A 24 7.761 -3.167 4.677 1.00 1.27 C ATOM 413 O VAL A 24 7.418 -2.779 5.797 1.00 2.02 O ATOM 414 CB VAL A 24 8.876 -5.121 3.556 1.00 1.63 C ATOM 415 CG1 VAL A 24 10.119 -4.773 4.366 1.00 2.33 C ATOM 416 CG2 VAL A 24 8.843 -6.621 3.307 1.00 2.70 C ATOM 0 H VAL A 24 6.125 -4.059 2.889 1.00 0.82 H new ATOM 0 HA VAL A 24 7.470 -5.251 5.179 1.00 1.06 H new ATOM 0 HB VAL A 24 8.913 -4.608 2.595 1.00 1.63 H new ATOM 0 HG11 VAL A 24 11.007 -5.120 3.837 1.00 2.33 H new ATOM 0 HG12 VAL A 24 10.175 -3.693 4.500 1.00 2.33 H new ATOM 0 HG13 VAL A 24 10.065 -5.257 5.341 1.00 2.33 H new ATOM 0 HG21 VAL A 24 9.756 -6.925 2.795 1.00 2.70 H new ATOM 0 HG22 VAL A 24 8.769 -7.146 4.259 1.00 2.70 H new ATOM 0 HG23 VAL A 24 7.980 -6.868 2.688 1.00 2.70 H new ATOM 426 N LEU A 25 8.265 -2.354 3.746 1.00 1.55 N ATOM 427 CA LEU A 25 8.521 -0.941 4.008 1.00 2.24 C ATOM 428 C LEU A 25 8.980 -0.214 2.735 1.00 1.74 C ATOM 429 O LEU A 25 9.925 0.573 2.760 1.00 1.88 O ATOM 430 CB LEU A 25 9.582 -0.789 5.109 1.00 3.36 C ATOM 431 CG LEU A 25 9.767 0.629 5.662 1.00 4.37 C ATOM 432 CD1 LEU A 25 8.478 1.132 6.294 1.00 4.95 C ATOM 433 CD2 LEU A 25 10.905 0.657 6.672 1.00 5.09 C ATOM 0 H LEU A 25 8.504 -2.654 2.801 1.00 1.55 H new ATOM 0 HA LEU A 25 7.588 -0.487 4.342 1.00 2.24 H new ATOM 0 HB2 LEU A 25 9.319 -1.450 5.935 1.00 3.36 H new ATOM 0 HB3 LEU A 25 10.539 -1.134 4.716 1.00 3.36 H new ATOM 0 HG LEU A 25 10.021 1.292 4.835 1.00 4.37 H new ATOM 0 HD11 LEU A 25 8.631 2.140 6.680 1.00 4.95 H new ATOM 0 HD12 LEU A 25 7.687 1.147 5.544 1.00 4.95 H new ATOM 0 HD13 LEU A 25 8.191 0.470 7.111 1.00 4.95 H new ATOM 0 HD21 LEU A 25 11.025 1.670 7.057 1.00 5.09 H new ATOM 0 HD22 LEU A 25 10.677 -0.019 7.496 1.00 5.09 H new ATOM 0 HD23 LEU A 25 11.829 0.341 6.188 1.00 5.09 H new ATOM 445 N ARG A 26 8.319 -0.481 1.617 1.00 1.41 N ATOM 446 CA ARG A 26 8.629 0.219 0.367 1.00 1.51 C ATOM 447 C ARG A 26 7.351 0.572 -0.402 1.00 1.64 C ATOM 448 O ARG A 26 7.225 0.294 -1.593 1.00 2.00 O ATOM 449 CB ARG A 26 9.591 -0.620 -0.493 1.00 1.83 C ATOM 450 CG ARG A 26 9.182 -2.079 -0.674 1.00 1.85 C ATOM 451 CD ARG A 26 8.355 -2.297 -1.935 1.00 1.63 C ATOM 452 NE ARG A 26 9.084 -1.905 -3.140 1.00 1.93 N ATOM 453 CZ ARG A 26 8.564 -1.925 -4.365 1.00 2.37 C ATOM 454 NH1 ARG A 26 7.340 -2.399 -4.561 1.00 2.64 N ATOM 455 NH2 ARG A 26 9.281 -1.499 -5.396 1.00 2.82 N ATOM 0 H ARG A 26 7.570 -1.170 1.544 1.00 1.41 H new ATOM 0 HA ARG A 26 9.127 1.157 0.613 1.00 1.51 H new ATOM 0 HB2 ARG A 26 9.675 -0.156 -1.476 1.00 1.83 H new ATOM 0 HB3 ARG A 26 10.582 -0.589 -0.040 1.00 1.83 H new ATOM 0 HG2 ARG A 26 10.076 -2.702 -0.716 1.00 1.85 H new ATOM 0 HG3 ARG A 26 8.608 -2.403 0.194 1.00 1.85 H new ATOM 0 HD2 ARG A 26 8.073 -3.347 -2.007 1.00 1.63 H new ATOM 0 HD3 ARG A 26 7.431 -1.723 -1.867 1.00 1.63 H new ATOM 0 HE ARG A 26 10.051 -1.597 -3.036 1.00 1.93 H new ATOM 0 HH11 ARG A 26 6.796 -2.749 -3.772 1.00 2.64 H new ATOM 0 HH12 ARG A 26 6.943 -2.414 -5.501 1.00 2.64 H new ATOM 0 HH21 ARG A 26 10.231 -1.156 -5.250 1.00 2.82 H new ATOM 0 HH22 ARG A 26 8.883 -1.514 -6.335 1.00 2.82 H new