USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 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 X(o=0,f=-0.45) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0916) USER MOD Single : A 12 LYS NZ :NH3+ 137:sc= 0.146 (180deg=-0.102) USER MOD Single : A 15 THR OG1 : rot -137:sc= 0.706 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -60:sc= 0.0658 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.0992 F(o=-0.68,f=-0.099) USER MOD Single : A 23 LYS NZ :NH3+ -117:sc= 0 (180deg=-0.376) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 -9.512 0.609 1.255 1.00 2.07 N ATOM 28 CA LYS A 2 -8.821 -0.590 1.695 1.00 1.95 C ATOM 29 C LYS A 2 -9.221 -1.754 0.800 1.00 1.65 C ATOM 30 O LYS A 2 -9.583 -2.835 1.272 1.00 1.89 O ATOM 31 CB LYS A 2 -9.160 -0.894 3.161 1.00 2.32 C ATOM 32 CG LYS A 2 -8.112 -1.728 3.883 1.00 2.94 C ATOM 33 CD LYS A 2 -8.545 -2.076 5.296 1.00 3.78 C ATOM 34 CE LYS A 2 -7.469 -2.867 6.022 1.00 4.77 C ATOM 35 NZ LYS A 2 -7.844 -3.157 7.430 1.00 5.53 N ATOM 0 HA LYS A 2 -7.744 -0.436 1.623 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -9.290 0.047 3.695 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -10.115 -1.418 3.200 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -7.928 -2.645 3.323 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -7.170 -1.180 3.916 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -8.763 -1.162 5.848 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -9.467 -2.656 5.264 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -7.290 -3.804 5.494 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -6.534 -2.307 6.004 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -7.083 -3.698 7.888 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -7.990 -2.263 7.942 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -8.723 -3.713 7.448 1.00 5.53 H new ATOM 49 N CYS A 3 -9.155 -1.517 -0.503 1.00 1.55 N ATOM 50 CA CYS A 3 -9.611 -2.479 -1.495 1.00 1.38 C ATOM 51 C CYS A 3 -8.601 -3.606 -1.713 1.00 1.24 C ATOM 52 O CYS A 3 -8.056 -3.772 -2.807 1.00 2.20 O ATOM 53 CB CYS A 3 -9.944 -1.770 -2.821 1.00 1.52 C ATOM 54 SG CYS A 3 -8.561 -0.911 -3.675 1.00 1.84 S ATOM 0 H CYS A 3 -8.784 -0.654 -0.901 1.00 1.55 H new ATOM 0 HA CYS A 3 -10.520 -2.940 -1.109 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -10.359 -2.509 -3.506 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -10.729 -1.039 -2.627 1.00 1.52 H new ATOM 59 N ASN A 4 -8.363 -4.377 -0.651 1.00 0.70 N ATOM 60 CA ASN A 4 -7.511 -5.567 -0.703 1.00 0.87 C ATOM 61 C ASN A 4 -6.049 -5.195 -0.903 1.00 0.68 C ATOM 62 O ASN A 4 -5.651 -4.051 -0.670 1.00 1.02 O ATOM 63 CB ASN A 4 -7.970 -6.524 -1.813 1.00 1.25 C ATOM 64 CG ASN A 4 -9.411 -6.964 -1.647 1.00 2.18 C ATOM 65 OD1 ASN A 4 -9.914 -7.092 -0.531 1.00 2.90 O ATOM 66 ND2 ASN A 4 -10.086 -7.191 -2.758 1.00 2.72 N ATOM 0 H ASN A 4 -8.756 -4.194 0.272 1.00 0.70 H new ATOM 0 HA ASN A 4 -7.605 -6.076 0.257 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -7.853 -6.035 -2.780 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -7.325 -7.402 -1.820 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -11.062 -7.484 -2.711 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -9.632 -7.073 -3.664 1.00 2.72 H new ATOM 73 N PHE A 5 -5.248 -6.172 -1.299 1.00 0.48 N ATOM 74 CA PHE A 5 -3.833 -5.952 -1.537 1.00 0.38 C ATOM 75 C PHE A 5 -3.607 -4.999 -2.704 1.00 0.34 C ATOM 76 O PHE A 5 -4.479 -4.829 -3.561 1.00 0.42 O ATOM 77 CB PHE A 5 -3.111 -7.281 -1.768 1.00 0.52 C ATOM 78 CG PHE A 5 -3.904 -8.290 -2.556 1.00 0.80 C ATOM 79 CD1 PHE A 5 -3.993 -8.190 -3.936 1.00 1.02 C ATOM 80 CD2 PHE A 5 -4.565 -9.329 -1.920 1.00 1.16 C ATOM 81 CE1 PHE A 5 -4.722 -9.108 -4.665 1.00 1.41 C ATOM 82 CE2 PHE A 5 -5.297 -10.248 -2.646 1.00 1.54 C ATOM 83 CZ PHE A 5 -5.361 -10.164 -4.000 1.00 1.62 C ATOM 0 H PHE A 5 -5.558 -7.130 -1.463 1.00 0.48 H new ATOM 0 HA PHE A 5 -3.413 -5.485 -0.646 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -2.174 -7.086 -2.289 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -2.854 -7.714 -0.801 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -3.486 -7.385 -4.447 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -4.507 -9.421 -0.845 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -4.799 -9.014 -5.738 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -5.823 -11.040 -2.133 1.00 1.54 H new ATOM 0 HZ PHE A 5 -5.903 -10.909 -4.563 1.00 1.62 H new ATOM 93 N LEU A 6 -2.423 -4.390 -2.719 1.00 0.36 N ATOM 94 CA LEU A 6 -2.088 -3.338 -3.675 1.00 0.46 C ATOM 95 C LEU A 6 -3.068 -2.173 -3.552 1.00 0.51 C ATOM 96 O LEU A 6 -3.380 -1.503 -4.533 1.00 0.70 O ATOM 97 CB LEU A 6 -2.063 -3.869 -5.119 1.00 0.50 C ATOM 98 CG LEU A 6 -0.872 -4.765 -5.495 1.00 0.54 C ATOM 99 CD1 LEU A 6 0.445 -4.122 -5.092 1.00 0.65 C ATOM 100 CD2 LEU A 6 -1.002 -6.150 -4.880 1.00 0.60 C ATOM 0 H LEU A 6 -1.669 -4.612 -2.069 1.00 0.36 H new ATOM 0 HA LEU A 6 -1.085 -2.983 -3.437 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.981 -4.430 -5.293 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -2.077 -3.016 -5.797 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.879 -4.878 -6.579 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.270 -4.778 -5.370 1.00 0.65 H new ATOM 0 HD12 LEU A 6 0.554 -3.165 -5.603 1.00 0.65 H new ATOM 0 HD13 LEU A 6 0.457 -3.961 -4.014 1.00 0.65 H new ATOM 0 HD21 LEU A 6 -0.143 -6.757 -5.166 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -1.040 -6.064 -3.794 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.916 -6.623 -5.238 1.00 0.60 H new ATOM 112 N CYS A 7 -3.519 -1.922 -2.331 1.00 0.44 N ATOM 113 CA CYS A 7 -4.526 -0.908 -2.071 1.00 0.51 C ATOM 114 C CYS A 7 -4.376 -0.412 -0.640 1.00 0.51 C ATOM 115 O CYS A 7 -4.131 0.770 -0.416 1.00 0.75 O ATOM 116 CB CYS A 7 -5.924 -1.483 -2.307 1.00 0.54 C ATOM 117 SG CYS A 7 -7.279 -0.268 -2.233 1.00 1.35 S ATOM 0 H CYS A 7 -3.198 -2.414 -1.497 1.00 0.44 H new ATOM 0 HA CYS A 7 -4.389 -0.068 -2.752 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.942 -1.965 -3.284 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -6.111 -2.259 -1.565 1.00 0.54 H new ATOM 122 N LYS A 8 -4.535 -1.326 0.318 1.00 0.44 N ATOM 123 CA LYS A 8 -4.198 -1.060 1.714 1.00 0.43 C ATOM 124 C LYS A 8 -4.016 -2.395 2.452 1.00 0.55 C ATOM 125 O LYS A 8 -4.537 -2.604 3.548 1.00 1.05 O ATOM 126 CB LYS A 8 -5.282 -0.204 2.372 1.00 0.47 C ATOM 127 CG LYS A 8 -4.950 0.246 3.786 1.00 0.60 C ATOM 128 CD LYS A 8 -5.987 1.219 4.316 1.00 0.84 C ATOM 129 CE LYS A 8 -5.900 1.351 5.822 1.00 1.55 C ATOM 130 NZ LYS A 8 -6.757 2.452 6.336 1.00 2.26 N ATOM 0 H LYS A 8 -4.898 -2.264 0.149 1.00 0.44 H new ATOM 0 HA LYS A 8 -3.264 -0.501 1.766 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.458 0.677 1.755 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -6.213 -0.770 2.392 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -4.895 -0.623 4.442 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -3.967 0.717 3.798 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -5.842 2.196 3.854 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -6.984 0.879 4.036 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -6.200 0.411 6.286 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -4.865 1.533 6.111 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -6.668 2.507 7.371 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -6.455 3.353 5.914 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -7.749 2.267 6.084 1.00 2.26 H new ATOM 144 N LEU A 9 -3.274 -3.295 1.815 1.00 0.36 N ATOM 145 CA LEU A 9 -2.989 -4.629 2.355 1.00 0.54 C ATOM 146 C LEU A 9 -1.601 -5.112 1.911 1.00 0.71 C ATOM 147 O LEU A 9 -0.910 -5.805 2.658 1.00 1.52 O ATOM 148 CB LEU A 9 -4.038 -5.665 1.917 1.00 0.55 C ATOM 149 CG LEU A 9 -5.219 -5.893 2.870 1.00 0.77 C ATOM 150 CD1 LEU A 9 -6.296 -4.839 2.674 1.00 1.04 C ATOM 151 CD2 LEU A 9 -5.795 -7.285 2.666 1.00 1.17 C ATOM 0 H LEU A 9 -2.849 -3.123 0.904 1.00 0.36 H new ATOM 0 HA LEU A 9 -3.021 -4.538 3.441 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -4.435 -5.359 0.949 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -3.533 -6.619 1.767 1.00 0.55 H new ATOM 0 HG LEU A 9 -4.851 -5.808 3.893 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -7.119 -5.027 3.363 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -5.878 -3.851 2.869 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -6.664 -4.881 1.649 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -6.632 -7.436 3.347 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -6.141 -7.388 1.638 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -5.025 -8.030 2.867 1.00 1.17 H new ATOM 163 N LYS A 10 -1.209 -4.770 0.683 1.00 0.46 N ATOM 164 CA LYS A 10 0.109 -5.155 0.156 1.00 0.57 C ATOM 165 C LYS A 10 0.860 -3.932 -0.370 1.00 0.77 C ATOM 166 O LYS A 10 2.010 -3.701 -0.007 1.00 1.83 O ATOM 167 CB LYS A 10 -0.039 -6.182 -0.971 1.00 0.67 C ATOM 168 CG LYS A 10 1.283 -6.773 -1.442 1.00 1.07 C ATOM 169 CD LYS A 10 1.876 -7.716 -0.407 1.00 1.20 C ATOM 170 CE LYS A 10 1.087 -9.013 -0.312 1.00 1.11 C ATOM 171 NZ LYS A 10 1.293 -9.876 -1.504 1.00 1.42 N ATOM 0 H LYS A 10 -1.780 -4.229 0.034 1.00 0.46 H new ATOM 0 HA LYS A 10 0.677 -5.599 0.974 1.00 0.57 H new ATOM 0 HB2 LYS A 10 -0.687 -6.990 -0.631 1.00 0.67 H new ATOM 0 HB3 LYS A 10 -0.537 -5.709 -1.818 1.00 0.67 H new ATOM 0 HG2 LYS A 10 1.129 -7.310 -2.378 1.00 1.07 H new ATOM 0 HG3 LYS A 10 1.989 -5.968 -1.648 1.00 1.07 H new ATOM 0 HD2 LYS A 10 2.911 -7.938 -0.667 1.00 1.20 H new ATOM 0 HD3 LYS A 10 1.890 -7.226 0.567 1.00 1.20 H new ATOM 0 HE2 LYS A 10 1.387 -9.555 0.585 1.00 1.11 H new ATOM 0 HE3 LYS A 10 0.026 -8.786 -0.207 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 0.895 -10.819 -1.323 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 0.818 -9.452 -2.326 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 2.311 -9.962 -1.699 1.00 1.42 H new ATOM 185 N GLU A 11 0.198 -3.188 -1.253 1.00 0.65 N ATOM 186 CA GLU A 11 0.699 -1.917 -1.780 1.00 0.62 C ATOM 187 C GLU A 11 1.949 -2.073 -2.626 1.00 0.73 C ATOM 188 O GLU A 11 2.458 -3.175 -2.833 1.00 1.08 O ATOM 189 CB GLU A 11 0.943 -0.914 -0.658 1.00 1.17 C ATOM 190 CG GLU A 11 -0.337 -0.316 -0.109 1.00 2.19 C ATOM 191 CD GLU A 11 -1.192 -1.320 0.617 1.00 3.07 C ATOM 192 OE1 GLU A 11 -1.872 -2.137 -0.060 1.00 3.61 O ATOM 193 OE2 GLU A 11 -1.193 -1.298 1.861 1.00 3.65 O ATOM 0 H GLU A 11 -0.713 -3.452 -1.628 1.00 0.65 H new ATOM 0 HA GLU A 11 -0.083 -1.536 -2.436 1.00 0.62 H new ATOM 0 HB2 GLU A 11 1.483 -1.406 0.151 1.00 1.17 H new ATOM 0 HB3 GLU A 11 1.583 -0.112 -1.027 1.00 1.17 H new ATOM 0 HG2 GLU A 11 -0.088 0.500 0.570 1.00 2.19 H new ATOM 0 HG3 GLU A 11 -0.911 0.116 -0.929 1.00 2.19 H new ATOM 200 N LYS A 12 2.420 -0.945 -3.139 1.00 0.81 N ATOM 201 CA LYS A 12 3.518 -0.938 -4.082 1.00 1.17 C ATOM 202 C LYS A 12 4.348 0.339 -3.946 1.00 1.32 C ATOM 203 O LYS A 12 5.564 0.269 -3.770 1.00 2.11 O ATOM 204 CB LYS A 12 2.995 -1.117 -5.521 1.00 1.38 C ATOM 205 CG LYS A 12 2.085 -0.008 -6.044 1.00 1.40 C ATOM 206 CD LYS A 12 0.670 -0.086 -5.485 1.00 1.23 C ATOM 207 CE LYS A 12 -0.275 0.743 -6.334 1.00 1.45 C ATOM 208 NZ LYS A 12 -1.703 0.378 -6.118 1.00 1.86 N ATOM 0 H LYS A 12 2.053 -0.020 -2.913 1.00 0.81 H new ATOM 0 HA LYS A 12 4.172 -1.780 -3.855 1.00 1.17 H new ATOM 0 HB2 LYS A 12 3.851 -1.203 -6.190 1.00 1.38 H new ATOM 0 HB3 LYS A 12 2.452 -2.061 -5.575 1.00 1.38 H new ATOM 0 HG2 LYS A 12 2.517 0.960 -5.789 1.00 1.40 H new ATOM 0 HG3 LYS A 12 2.044 -0.062 -7.132 1.00 1.40 H new ATOM 0 HD2 LYS A 12 0.336 -1.123 -5.464 1.00 1.23 H new ATOM 0 HD3 LYS A 12 0.657 0.274 -4.456 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -0.134 1.799 -6.103 1.00 1.45 H new ATOM 0 HE3 LYS A 12 -0.024 0.610 -7.386 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -2.277 1.243 -6.055 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -2.037 -0.202 -6.914 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -1.793 -0.162 -5.234 1.00 1.86 H new ATOM 222 N LEU A 13 3.674 1.492 -4.008 1.00 1.21 N ATOM 223 CA LEU A 13 4.314 2.805 -3.904 1.00 1.25 C ATOM 224 C LEU A 13 3.304 3.875 -4.301 1.00 1.08 C ATOM 225 O LEU A 13 2.670 3.769 -5.349 1.00 1.49 O ATOM 226 CB LEU A 13 5.553 2.891 -4.818 1.00 1.56 C ATOM 227 CG LEU A 13 6.509 4.063 -4.555 1.00 1.95 C ATOM 228 CD1 LEU A 13 7.890 3.750 -5.108 1.00 2.30 C ATOM 229 CD2 LEU A 13 5.987 5.350 -5.176 1.00 2.53 C ATOM 0 H LEU A 13 2.663 1.539 -4.133 1.00 1.21 H new ATOM 0 HA LEU A 13 4.643 2.959 -2.876 1.00 1.25 H new ATOM 0 HB2 LEU A 13 6.115 1.962 -4.722 1.00 1.56 H new ATOM 0 HB3 LEU A 13 5.213 2.952 -5.852 1.00 1.56 H new ATOM 0 HG LEU A 13 6.575 4.204 -3.476 1.00 1.95 H new ATOM 0 HD11 LEU A 13 8.558 4.589 -4.915 1.00 2.30 H new ATOM 0 HD12 LEU A 13 8.282 2.855 -4.624 1.00 2.30 H new ATOM 0 HD13 LEU A 13 7.822 3.580 -6.183 1.00 2.30 H new ATOM 0 HD21 LEU A 13 6.686 6.162 -4.973 1.00 2.53 H new ATOM 0 HD22 LEU A 13 5.886 5.219 -6.253 1.00 2.53 H new ATOM 0 HD23 LEU A 13 5.015 5.592 -4.747 1.00 2.53 H new ATOM 241 N ARG A 14 3.134 4.889 -3.462 1.00 0.85 N ATOM 242 CA ARG A 14 2.236 5.989 -3.788 1.00 0.78 C ATOM 243 C ARG A 14 2.495 7.184 -2.875 1.00 0.70 C ATOM 244 O ARG A 14 3.327 8.034 -3.181 1.00 1.17 O ATOM 245 CB ARG A 14 0.772 5.542 -3.690 1.00 0.82 C ATOM 246 CG ARG A 14 -0.158 6.203 -4.701 1.00 1.09 C ATOM 247 CD ARG A 14 -0.154 7.718 -4.593 1.00 1.35 C ATOM 248 NE ARG A 14 -1.074 8.338 -5.541 1.00 1.91 N ATOM 249 CZ ARG A 14 -1.297 9.648 -5.615 1.00 2.53 C ATOM 250 NH1 ARG A 14 -0.658 10.488 -4.805 1.00 2.74 N ATOM 251 NH2 ARG A 14 -2.168 10.122 -6.496 1.00 3.29 N ATOM 0 H ARG A 14 3.601 4.973 -2.559 1.00 0.85 H new ATOM 0 HA ARG A 14 2.431 6.295 -4.816 1.00 0.78 H new ATOM 0 HB2 ARG A 14 0.725 4.461 -3.824 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.406 5.755 -2.685 1.00 0.82 H new ATOM 0 HG2 ARG A 14 0.141 5.913 -5.708 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -1.173 5.834 -4.551 1.00 1.09 H new ATOM 0 HD2 ARG A 14 -0.428 8.010 -3.579 1.00 1.35 H new ATOM 0 HD3 ARG A 14 0.855 8.091 -4.770 1.00 1.35 H new ATOM 0 HE ARG A 14 -1.577 7.730 -6.187 1.00 1.91 H new ATOM 0 HH11 ARG A 14 0.008 10.129 -4.121 1.00 2.74 H new ATOM 0 HH12 ARG A 14 -0.834 11.491 -4.868 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -2.666 9.483 -7.116 1.00 3.29 H new ATOM 0 HH22 ARG A 14 -2.340 11.126 -6.554 1.00 3.29 H new ATOM 265 N THR A 15 1.799 7.238 -1.744 1.00 0.64 N ATOM 266 CA THR A 15 1.907 8.375 -0.846 1.00 0.80 C ATOM 267 C THR A 15 1.641 7.965 0.604 1.00 0.76 C ATOM 268 O THR A 15 2.495 8.161 1.464 1.00 1.63 O ATOM 269 CB THR A 15 0.933 9.505 -1.249 1.00 1.58 C ATOM 270 OG1 THR A 15 1.093 9.821 -2.641 1.00 2.32 O ATOM 271 CG2 THR A 15 1.186 10.753 -0.421 1.00 2.42 C ATOM 0 H THR A 15 1.157 6.509 -1.431 1.00 0.64 H new ATOM 0 HA THR A 15 2.929 8.746 -0.926 1.00 0.80 H new ATOM 0 HB THR A 15 -0.084 9.157 -1.066 1.00 1.58 H new ATOM 0 HG1 THR A 15 1.084 10.794 -2.759 1.00 2.32 H new ATOM 0 HG21 THR A 15 0.490 11.536 -0.721 1.00 2.42 H new ATOM 0 HG22 THR A 15 1.042 10.524 0.635 1.00 2.42 H new ATOM 0 HG23 THR A 15 2.208 11.095 -0.582 1.00 2.42 H new ATOM 279 N VAL A 16 0.470 7.375 0.871 1.00 0.50 N ATOM 280 CA VAL A 16 0.087 7.008 2.235 1.00 0.96 C ATOM 281 C VAL A 16 -0.836 5.800 2.229 1.00 0.62 C ATOM 282 O VAL A 16 -0.453 4.727 2.669 1.00 0.69 O ATOM 283 CB VAL A 16 -0.637 8.144 3.006 1.00 1.80 C ATOM 284 CG1 VAL A 16 -1.112 7.632 4.361 1.00 2.68 C ATOM 285 CG2 VAL A 16 0.261 9.355 3.200 1.00 2.46 C ATOM 0 H VAL A 16 -0.225 7.143 0.162 1.00 0.50 H new ATOM 0 HA VAL A 16 1.026 6.790 2.743 1.00 0.96 H new ATOM 0 HB VAL A 16 -1.494 8.456 2.409 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -1.619 8.435 4.896 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -1.802 6.801 4.214 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -0.255 7.293 4.943 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -0.283 10.128 3.744 1.00 2.46 H new ATOM 0 HG22 VAL A 16 1.145 9.065 3.768 1.00 2.46 H new ATOM 0 HG23 VAL A 16 0.566 9.742 2.227 1.00 2.46 H new ATOM 295 N ILE A 17 -2.054 5.979 1.728 1.00 0.54 N ATOM 296 CA ILE A 17 -3.056 4.921 1.785 1.00 0.52 C ATOM 297 C ILE A 17 -2.699 3.802 0.808 1.00 0.50 C ATOM 298 O ILE A 17 -2.790 2.626 1.144 1.00 0.63 O ATOM 299 CB ILE A 17 -4.488 5.485 1.524 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.584 4.511 2.004 1.00 1.03 C ATOM 301 CG2 ILE A 17 -4.698 5.839 0.055 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.809 3.303 1.116 1.00 0.96 C ATOM 0 H ILE A 17 -2.369 6.840 1.281 1.00 0.54 H new ATOM 0 HA ILE A 17 -3.060 4.500 2.790 1.00 0.52 H new ATOM 0 HB ILE A 17 -4.572 6.402 2.108 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -5.326 4.163 3.004 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -6.522 5.059 2.089 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -5.707 6.228 -0.085 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -3.973 6.596 -0.244 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -4.565 4.947 -0.557 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.598 2.682 1.540 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -6.103 3.633 0.120 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -4.888 2.724 1.049 1.00 0.96 H new ATOM 314 N THR A 18 -2.215 4.182 -0.367 1.00 0.57 N ATOM 315 CA THR A 18 -1.873 3.225 -1.402 1.00 0.73 C ATOM 316 C THR A 18 -0.434 2.753 -1.202 1.00 0.85 C ATOM 317 O THR A 18 0.160 2.077 -2.047 1.00 1.38 O ATOM 318 CB THR A 18 -2.044 3.858 -2.796 1.00 0.92 C ATOM 319 OG1 THR A 18 -3.234 4.658 -2.823 1.00 1.01 O ATOM 320 CG2 THR A 18 -2.135 2.793 -3.872 1.00 1.26 C ATOM 0 H THR A 18 -2.051 5.155 -0.625 1.00 0.57 H new ATOM 0 HA THR A 18 -2.543 2.368 -1.334 1.00 0.73 H new ATOM 0 HB THR A 18 -1.171 4.480 -2.994 1.00 0.92 H new ATOM 0 HG1 THR A 18 -3.338 5.060 -3.711 1.00 1.01 H new ATOM 0 HG21 THR A 18 -2.255 3.269 -4.845 1.00 1.26 H new ATOM 0 HG22 THR A 18 -1.224 2.195 -3.870 1.00 1.26 H new ATOM 0 HG23 THR A 18 -2.992 2.149 -3.675 1.00 1.26 H new ATOM 328 N SER A 19 0.123 3.161 -0.073 1.00 0.55 N ATOM 329 CA SER A 19 1.420 2.700 0.382 1.00 0.65 C ATOM 330 C SER A 19 1.424 2.667 1.916 1.00 0.57 C ATOM 331 O SER A 19 2.218 3.353 2.569 1.00 0.68 O ATOM 332 CB SER A 19 2.499 3.638 -0.162 1.00 0.82 C ATOM 333 OG SER A 19 3.804 3.177 0.138 1.00 1.58 O ATOM 0 H SER A 19 -0.319 3.829 0.558 1.00 0.55 H new ATOM 0 HA SER A 19 1.626 1.694 0.017 1.00 0.65 H new ATOM 0 HB2 SER A 19 2.387 3.731 -1.242 1.00 0.82 H new ATOM 0 HB3 SER A 19 2.360 4.633 0.260 1.00 0.82 H new ATOM 0 HG SER A 19 3.913 3.112 1.110 1.00 1.58 H new ATOM 339 N HIS A 20 0.513 1.878 2.486 1.00 0.50 N ATOM 340 CA HIS A 20 0.258 1.908 3.918 1.00 0.48 C ATOM 341 C HIS A 20 0.651 0.593 4.573 1.00 0.47 C ATOM 342 O HIS A 20 1.620 0.539 5.333 1.00 0.71 O ATOM 343 CB HIS A 20 -1.221 2.209 4.175 1.00 0.51 C ATOM 344 CG HIS A 20 -1.535 2.486 5.611 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.289 1.800 6.500 1.00 1.51 N flip ATOM 346 CD2 HIS A 20 -1.042 3.577 6.293 1.00 1.50 C flip ATOM 347 CE1 HIS A 20 -2.236 2.483 7.688 1.00 1.65 C flip ATOM 348 NE2 HIS A 20 -1.477 3.549 7.538 1.00 1.62 N flip ATOM 0 H HIS A 20 -0.060 1.209 1.972 1.00 0.50 H new ATOM 0 HA HIS A 20 0.867 2.696 4.360 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -1.518 3.069 3.574 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.819 1.363 3.838 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -0.399 4.337 5.873 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -2.736 2.193 8.600 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -1.262 4.236 8.261 1.00 1.62 H new ATOM 357 N ILE A 21 -0.086 -0.467 4.269 1.00 0.43 N ATOM 358 CA ILE A 21 0.228 -1.783 4.798 1.00 0.57 C ATOM 359 C ILE A 21 1.104 -2.500 3.780 1.00 0.70 C ATOM 360 O ILE A 21 0.890 -3.658 3.421 1.00 1.77 O ATOM 361 CB ILE A 21 -1.045 -2.604 5.119 1.00 0.75 C ATOM 362 CG1 ILE A 21 -2.020 -1.755 5.942 1.00 1.53 C ATOM 363 CG2 ILE A 21 -0.687 -3.876 5.885 1.00 1.22 C ATOM 364 CD1 ILE A 21 -3.268 -2.495 6.380 1.00 2.22 C ATOM 0 H ILE A 21 -0.904 -0.439 3.660 1.00 0.43 H new ATOM 0 HA ILE A 21 0.758 -1.674 5.744 1.00 0.57 H new ATOM 0 HB ILE A 21 -1.520 -2.888 4.180 1.00 0.75 H new ATOM 0 HG12 ILE A 21 -1.503 -1.382 6.826 1.00 1.53 H new ATOM 0 HG13 ILE A 21 -2.314 -0.886 5.354 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -1.595 -4.439 6.101 1.00 1.22 H new ATOM 0 HG22 ILE A 21 -0.016 -4.488 5.282 1.00 1.22 H new ATOM 0 HG23 ILE A 21 -0.194 -3.611 6.820 1.00 1.22 H new ATOM 0 HD11 ILE A 21 -3.905 -1.824 6.957 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -3.811 -2.845 5.502 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -2.987 -3.349 6.997 1.00 2.22 H new ATOM 376 N ASP A 22 2.096 -1.757 3.317 1.00 0.64 N ATOM 377 CA ASP A 22 3.046 -2.218 2.320 1.00 0.61 C ATOM 378 C ASP A 22 3.743 -3.485 2.785 1.00 0.59 C ATOM 379 O ASP A 22 3.779 -3.795 3.981 1.00 0.70 O ATOM 380 CB ASP A 22 4.074 -1.108 2.073 1.00 0.83 C ATOM 381 CG ASP A 22 5.098 -1.431 0.995 1.00 1.46 C ATOM 382 OD1 ASP A 22 4.775 -1.286 -0.198 1.00 2.12 O ATOM 383 OD2 ASP A 22 6.240 -1.814 1.344 1.00 1.93 O ATOM 0 H ASP A 22 2.266 -0.801 3.629 1.00 0.64 H new ATOM 0 HA ASP A 22 2.517 -2.449 1.395 1.00 0.61 H new ATOM 0 HB2 ASP A 22 3.546 -0.196 1.795 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.599 -0.901 3.006 1.00 0.83 H new ATOM 388 N LYS A 23 4.289 -4.213 1.825 1.00 0.60 N ATOM 389 CA LYS A 23 5.079 -5.414 2.088 1.00 0.70 C ATOM 390 C LYS A 23 6.366 -5.087 2.857 1.00 0.74 C ATOM 391 O LYS A 23 7.233 -5.947 3.022 1.00 1.03 O ATOM 392 CB LYS A 23 5.427 -6.123 0.771 1.00 0.89 C ATOM 393 CG LYS A 23 6.045 -5.207 -0.281 1.00 1.00 C ATOM 394 CD LYS A 23 4.989 -4.614 -1.205 1.00 1.32 C ATOM 395 CE LYS A 23 5.561 -3.527 -2.102 1.00 1.39 C ATOM 396 NZ LYS A 23 6.583 -4.056 -3.042 1.00 1.96 N ATOM 0 H LYS A 23 4.199 -3.990 0.834 1.00 0.60 H new ATOM 0 HA LYS A 23 4.473 -6.076 2.707 1.00 0.70 H new ATOM 0 HB2 LYS A 23 6.120 -6.938 0.981 1.00 0.89 H new ATOM 0 HB3 LYS A 23 4.522 -6.571 0.361 1.00 0.89 H new ATOM 0 HG2 LYS A 23 6.590 -4.402 0.213 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.770 -5.768 -0.870 1.00 1.00 H new ATOM 0 HD2 LYS A 23 4.562 -5.405 -1.821 1.00 1.32 H new ATOM 0 HD3 LYS A 23 4.176 -4.201 -0.608 1.00 1.32 H new ATOM 0 HE2 LYS A 23 4.753 -3.064 -2.669 1.00 1.39 H new ATOM 0 HE3 LYS A 23 6.006 -2.746 -1.485 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 7.502 -3.613 -2.840 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 6.662 -5.086 -2.925 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 6.301 -3.839 -4.019 1.00 1.96 H new ATOM 410 N VAL A 24 6.471 -3.839 3.315 1.00 0.82 N ATOM 411 CA VAL A 24 7.604 -3.364 4.099 1.00 1.06 C ATOM 412 C VAL A 24 8.845 -3.299 3.216 1.00 1.27 C ATOM 413 O VAL A 24 9.920 -3.791 3.563 1.00 2.02 O ATOM 414 CB VAL A 24 7.860 -4.233 5.359 1.00 1.63 C ATOM 415 CG1 VAL A 24 8.876 -3.571 6.278 1.00 2.33 C ATOM 416 CG2 VAL A 24 6.559 -4.491 6.110 1.00 2.70 C ATOM 0 H VAL A 24 5.762 -3.124 3.148 1.00 0.82 H new ATOM 0 HA VAL A 24 7.365 -2.364 4.461 1.00 1.06 H new ATOM 0 HB VAL A 24 8.266 -5.189 5.029 1.00 1.63 H new ATOM 0 HG11 VAL A 24 9.038 -4.199 7.154 1.00 2.33 H new ATOM 0 HG12 VAL A 24 9.818 -3.441 5.745 1.00 2.33 H new ATOM 0 HG13 VAL A 24 8.501 -2.598 6.594 1.00 2.33 H new ATOM 0 HG21 VAL A 24 6.762 -5.102 6.990 1.00 2.70 H new ATOM 0 HG22 VAL A 24 6.124 -3.541 6.420 1.00 2.70 H new ATOM 0 HG23 VAL A 24 5.860 -5.015 5.458 1.00 2.70 H new ATOM 426 N LEU A 25 8.672 -2.702 2.048 1.00 1.55 N ATOM 427 CA LEU A 25 9.767 -2.513 1.113 1.00 2.24 C ATOM 428 C LEU A 25 9.959 -1.036 0.800 1.00 1.74 C ATOM 429 O LEU A 25 11.086 -0.551 0.758 1.00 1.88 O ATOM 430 CB LEU A 25 9.538 -3.305 -0.180 1.00 3.36 C ATOM 431 CG LEU A 25 10.151 -4.709 -0.215 1.00 4.37 C ATOM 432 CD1 LEU A 25 9.488 -5.625 0.795 1.00 4.95 C ATOM 433 CD2 LEU A 25 10.045 -5.298 -1.611 1.00 5.09 C ATOM 0 H LEU A 25 7.776 -2.338 1.724 1.00 1.55 H new ATOM 0 HA LEU A 25 10.674 -2.891 1.585 1.00 2.24 H new ATOM 0 HB2 LEU A 25 8.464 -3.393 -0.346 1.00 3.36 H new ATOM 0 HB3 LEU A 25 9.943 -2.731 -1.013 1.00 3.36 H new ATOM 0 HG LEU A 25 11.204 -4.621 0.052 1.00 4.37 H new ATOM 0 HD11 LEU A 25 9.945 -6.613 0.745 1.00 4.95 H new ATOM 0 HD12 LEU A 25 9.617 -5.216 1.797 1.00 4.95 H new ATOM 0 HD13 LEU A 25 8.425 -5.706 0.570 1.00 4.95 H new ATOM 0 HD21 LEU A 25 10.485 -6.295 -1.619 1.00 5.09 H new ATOM 0 HD22 LEU A 25 8.996 -5.361 -1.900 1.00 5.09 H new ATOM 0 HD23 LEU A 25 10.578 -4.660 -2.316 1.00 5.09 H new ATOM 445 N ARG A 26 8.864 -0.316 0.578 1.00 1.41 N ATOM 446 CA ARG A 26 8.952 1.121 0.315 1.00 1.51 C ATOM 447 C ARG A 26 7.663 1.867 0.688 1.00 1.64 C ATOM 448 O ARG A 26 7.071 2.544 -0.156 1.00 2.00 O ATOM 449 CB ARG A 26 9.304 1.396 -1.161 1.00 1.83 C ATOM 450 CG ARG A 26 8.338 0.779 -2.167 1.00 1.85 C ATOM 451 CD ARG A 26 8.785 -0.602 -2.608 1.00 1.63 C ATOM 452 NE ARG A 26 9.857 -0.542 -3.602 1.00 1.93 N ATOM 453 CZ ARG A 26 11.101 -0.983 -3.405 1.00 2.37 C ATOM 454 NH1 ARG A 26 11.486 -1.405 -2.209 1.00 2.64 N ATOM 455 NH2 ARG A 26 11.973 -0.963 -4.402 1.00 2.82 N ATOM 0 H ARG A 26 7.917 -0.695 0.574 1.00 1.41 H new ATOM 0 HA ARG A 26 9.752 1.499 0.952 1.00 1.51 H new ATOM 0 HB2 ARG A 26 9.334 2.474 -1.319 1.00 1.83 H new ATOM 0 HB3 ARG A 26 10.306 1.017 -1.359 1.00 1.83 H new ATOM 0 HG2 ARG A 26 7.344 0.714 -1.723 1.00 1.85 H new ATOM 0 HG3 ARG A 26 8.257 1.429 -3.038 1.00 1.85 H new ATOM 0 HD2 ARG A 26 9.127 -1.166 -1.740 1.00 1.63 H new ATOM 0 HD3 ARG A 26 7.935 -1.142 -3.025 1.00 1.63 H new ATOM 0 HE ARG A 26 9.638 -0.134 -4.511 1.00 1.93 H new ATOM 0 HH11 ARG A 26 10.829 -1.395 -1.429 1.00 2.64 H new ATOM 0 HH12 ARG A 26 12.439 -1.740 -2.069 1.00 2.64 H new ATOM 0 HH21 ARG A 26 11.693 -0.611 -5.317 1.00 2.82 H new ATOM 0 HH22 ARG A 26 12.924 -1.299 -4.254 1.00 2.82 H new