USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 257 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 Set 1.1: A 5 GLN : amide:sc= 0.825 K(o=2.1,f=-6) USER MOD Set 1.2: A 8 LYS NZ :NH3+ 165:sc= 1.24 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ -174:sc= 0 (180deg=-0.0454) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.0908 K(o=0.091,f=-3.4!) USER MOD Single : A 4 LYS NZ :NH3+ 160:sc= -0.0708 (180deg=-0.462) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.308 X(o=-0.31,f=-0.52) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0352) USER MOD Single : A 19 SER OG : rot 82:sc= 0.286 USER MOD Single : A 20 LYS NZ :NH3+ -132:sc= -0.0913 (180deg=-0.503) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -23.000 6.318 2.497 1.00 0.00 N ATOM 2 CA LYS A 1 -22.785 5.231 1.515 1.00 0.00 C ATOM 3 C LYS A 1 -21.384 5.319 0.924 1.00 0.00 C ATOM 4 O LYS A 1 -21.213 5.660 -0.246 1.00 0.00 O ATOM 5 CB LYS A 1 -23.819 5.304 0.387 1.00 0.00 C ATOM 6 CG LYS A 1 -25.260 5.167 0.849 1.00 0.00 C ATOM 7 CD LYS A 1 -26.224 5.139 -0.330 1.00 0.00 C ATOM 8 CE LYS A 1 -26.138 6.409 -1.164 1.00 0.00 C ATOM 9 NZ LYS A 1 -27.056 6.370 -2.333 1.00 0.00 N ATOM 0 H1 LYS A 1 -23.919 6.186 2.965 1.00 0.00 H new ATOM 0 H2 LYS A 1 -22.242 6.297 3.209 1.00 0.00 H new ATOM 0 H3 LYS A 1 -22.990 7.235 2.007 1.00 0.00 H new ATOM 0 HA LYS A 1 -22.898 4.281 2.037 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -23.705 6.255 -0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -23.606 4.518 -0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -25.371 4.253 1.433 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -25.513 5.998 1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -26.004 4.276 -0.959 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -27.243 5.014 0.037 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -26.381 7.269 -0.541 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -25.114 6.546 -1.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -26.966 7.253 -2.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -26.808 5.564 -2.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -28.036 6.265 -2.001 1.00 0.00 H new ATOM 25 N ILE A 2 -20.385 5.026 1.737 1.00 0.00 N ATOM 26 CA ILE A 2 -19.009 5.053 1.298 1.00 0.00 C ATOM 27 C ILE A 2 -18.685 3.790 0.495 1.00 0.00 C ATOM 28 O ILE A 2 -19.350 2.760 0.646 1.00 0.00 O ATOM 29 CB ILE A 2 -18.065 5.171 2.517 1.00 0.00 C ATOM 30 CG1 ILE A 2 -16.712 5.716 2.081 1.00 0.00 C ATOM 31 CG2 ILE A 2 -17.905 3.829 3.223 1.00 0.00 C ATOM 32 CD1 ILE A 2 -15.768 5.993 3.230 1.00 0.00 C ATOM 0 H ILE A 2 -20.508 4.764 2.715 1.00 0.00 H new ATOM 0 HA ILE A 2 -18.861 5.921 0.655 1.00 0.00 H new ATOM 0 HB ILE A 2 -18.510 5.867 3.228 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -16.245 5.002 1.403 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -16.866 6.637 1.519 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -17.236 3.944 4.076 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -18.878 3.482 3.570 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -17.486 3.100 2.529 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -14.825 6.379 2.842 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -16.214 6.730 3.898 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -15.583 5.070 3.780 1.00 0.00 H new ATOM 44 N ASN A 3 -17.690 3.883 -0.377 1.00 0.00 N ATOM 45 CA ASN A 3 -17.243 2.734 -1.149 1.00 0.00 C ATOM 46 C ASN A 3 -16.450 1.792 -0.263 1.00 0.00 C ATOM 47 O ASN A 3 -15.364 2.128 0.207 1.00 0.00 O ATOM 48 CB ASN A 3 -16.391 3.175 -2.340 1.00 0.00 C ATOM 49 CG ASN A 3 -15.787 2.005 -3.098 1.00 0.00 C ATOM 50 OD1 ASN A 3 -16.356 0.913 -3.146 1.00 0.00 O ATOM 51 ND2 ASN A 3 -14.622 2.224 -3.690 1.00 0.00 N ATOM 0 H ASN A 3 -17.177 4.744 -0.567 1.00 0.00 H new ATOM 0 HA ASN A 3 -18.121 2.214 -1.531 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -17.004 3.765 -3.021 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -15.591 3.825 -1.987 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.165 1.474 -4.209 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.183 3.142 -3.627 1.00 0.00 H new ATOM 58 N LYS A 4 -16.986 0.601 -0.070 1.00 0.00 N ATOM 59 CA LYS A 4 -16.419 -0.348 0.873 1.00 0.00 C ATOM 60 C LYS A 4 -15.326 -1.157 0.210 1.00 0.00 C ATOM 61 O LYS A 4 -14.477 -1.744 0.878 1.00 0.00 O ATOM 62 CB LYS A 4 -17.500 -1.282 1.413 1.00 0.00 C ATOM 63 CG LYS A 4 -18.573 -0.585 2.230 1.00 0.00 C ATOM 64 CD LYS A 4 -17.993 0.067 3.473 1.00 0.00 C ATOM 65 CE LYS A 4 -19.088 0.527 4.420 1.00 0.00 C ATOM 66 NZ LYS A 4 -19.886 -0.612 4.944 1.00 0.00 N ATOM 0 H LYS A 4 -17.818 0.266 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 4 -15.993 0.212 1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -17.973 -1.795 0.575 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -17.029 -2.047 2.030 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -19.064 0.171 1.617 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -19.337 -1.306 2.520 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -17.340 -0.640 3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -17.377 0.919 3.185 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -18.642 1.071 5.253 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -19.747 1.223 3.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -20.377 -0.321 5.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -20.586 -0.903 4.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -19.254 -1.411 5.155 1.00 0.00 H new ATOM 80 N GLN A 5 -15.350 -1.184 -1.111 1.00 0.00 N ATOM 81 CA GLN A 5 -14.337 -1.883 -1.870 1.00 0.00 C ATOM 82 C GLN A 5 -12.990 -1.207 -1.660 1.00 0.00 C ATOM 83 O GLN A 5 -11.954 -1.865 -1.561 1.00 0.00 O ATOM 84 CB GLN A 5 -14.698 -1.893 -3.347 1.00 0.00 C ATOM 85 CG GLN A 5 -13.843 -2.840 -4.159 1.00 0.00 C ATOM 86 CD GLN A 5 -13.947 -4.273 -3.672 1.00 0.00 C ATOM 87 OE1 GLN A 5 -14.986 -4.695 -3.163 1.00 0.00 O ATOM 88 NE2 GLN A 5 -12.871 -5.024 -3.810 1.00 0.00 N ATOM 0 H GLN A 5 -16.064 -0.727 -1.679 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.278 -2.915 -1.524 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.746 -2.173 -3.457 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -14.594 -0.885 -3.747 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.145 -2.792 -5.205 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.803 -2.517 -4.112 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -12.030 -4.636 -4.237 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.880 -5.992 -3.490 1.00 0.00 H new ATOM 97 N LYS A 6 -13.027 0.117 -1.578 1.00 0.00 N ATOM 98 CA LYS A 6 -11.846 0.911 -1.280 1.00 0.00 C ATOM 99 C LYS A 6 -11.244 0.509 0.057 1.00 0.00 C ATOM 100 O LYS A 6 -10.024 0.416 0.191 1.00 0.00 O ATOM 101 CB LYS A 6 -12.205 2.388 -1.268 1.00 0.00 C ATOM 102 CG LYS A 6 -11.206 3.234 -0.510 1.00 0.00 C ATOM 103 CD LYS A 6 -11.436 4.708 -0.744 1.00 0.00 C ATOM 104 CE LYS A 6 -10.458 5.550 0.059 1.00 0.00 C ATOM 105 NZ LYS A 6 -10.621 7.005 -0.199 1.00 0.00 N ATOM 0 H LYS A 6 -13.875 0.667 -1.716 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.103 0.728 -2.057 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.272 2.748 -2.295 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.191 2.513 -0.821 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.280 3.018 0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.195 2.969 -0.819 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.327 4.932 -1.805 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.457 4.968 -0.466 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.600 5.354 1.122 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.439 5.252 -0.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.933 7.538 0.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.459 7.199 -1.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.585 7.298 0.060 1.00 0.00 H new ATOM 119 N ILE A 7 -12.106 0.264 1.039 1.00 0.00 N ATOM 120 CA ILE A 7 -11.658 -0.169 2.353 1.00 0.00 C ATOM 121 C ILE A 7 -10.756 -1.394 2.254 1.00 0.00 C ATOM 122 O ILE A 7 -9.724 -1.459 2.925 1.00 0.00 O ATOM 123 CB ILE A 7 -12.830 -0.436 3.319 1.00 0.00 C ATOM 124 CG1 ILE A 7 -13.359 0.895 3.842 1.00 0.00 C ATOM 125 CG2 ILE A 7 -12.391 -1.315 4.477 1.00 0.00 C ATOM 126 CD1 ILE A 7 -14.574 1.401 3.123 1.00 0.00 C ATOM 0 H ILE A 7 -13.117 0.359 0.947 1.00 0.00 H new ATOM 0 HA ILE A 7 -11.079 0.656 2.769 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.619 -0.961 2.781 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.596 0.788 4.901 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.569 1.642 3.766 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -13.236 -1.488 5.143 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -12.030 -2.269 4.093 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.591 -0.819 5.027 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -14.884 2.351 3.557 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -14.339 1.544 2.068 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -15.382 0.676 3.220 1.00 0.00 H new ATOM 138 N LYS A 8 -11.104 -2.345 1.389 1.00 0.00 N ATOM 139 CA LYS A 8 -10.263 -3.524 1.230 1.00 0.00 C ATOM 140 C LYS A 8 -9.062 -3.190 0.383 1.00 0.00 C ATOM 141 O LYS A 8 -7.970 -3.682 0.636 1.00 0.00 O ATOM 142 CB LYS A 8 -10.976 -4.693 0.572 1.00 0.00 C ATOM 143 CG LYS A 8 -12.333 -5.025 1.149 1.00 0.00 C ATOM 144 CD LYS A 8 -13.426 -4.589 0.204 1.00 0.00 C ATOM 145 CE LYS A 8 -14.725 -5.328 0.484 1.00 0.00 C ATOM 146 NZ LYS A 8 -15.760 -5.056 -0.546 1.00 0.00 N ATOM 0 H LYS A 8 -11.939 -2.324 0.803 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.979 -3.822 2.239 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.093 -4.476 -0.490 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.341 -5.575 0.648 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.406 -6.097 1.330 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.457 -4.530 2.112 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.587 -3.515 0.302 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.115 -4.772 -0.825 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.529 -6.400 0.526 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.104 -5.035 1.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.523 -5.758 -0.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -16.150 -4.103 -0.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.332 -5.116 -1.492 1.00 0.00 H new ATOM 160 N ASN A 9 -9.272 -2.365 -0.633 1.00 0.00 N ATOM 161 CA ASN A 9 -8.202 -2.030 -1.554 1.00 0.00 C ATOM 162 C ASN A 9 -7.074 -1.314 -0.834 1.00 0.00 C ATOM 163 O ASN A 9 -5.909 -1.686 -0.964 1.00 0.00 O ATOM 164 CB ASN A 9 -8.700 -1.174 -2.721 1.00 0.00 C ATOM 165 CG ASN A 9 -9.206 -2.011 -3.874 1.00 0.00 C ATOM 166 OD1 ASN A 9 -8.441 -2.399 -4.757 1.00 0.00 O ATOM 167 ND2 ASN A 9 -10.497 -2.278 -3.889 1.00 0.00 N ATOM 0 H ASN A 9 -10.167 -1.920 -0.837 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.827 -2.969 -1.961 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.499 -0.519 -2.373 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.890 -0.532 -3.069 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -10.896 -2.825 -4.652 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.097 -1.938 -3.138 1.00 0.00 H new ATOM 174 N GLY A 10 -7.429 -0.299 -0.057 1.00 0.00 N ATOM 175 CA GLY A 10 -6.442 0.428 0.710 1.00 0.00 C ATOM 176 C GLY A 10 -5.810 -0.433 1.776 1.00 0.00 C ATOM 177 O GLY A 10 -4.653 -0.236 2.134 1.00 0.00 O ATOM 0 H GLY A 10 -8.387 0.033 0.055 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.668 0.804 0.041 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.911 1.295 1.175 1.00 0.00 H new ATOM 181 N ALA A 11 -6.567 -1.400 2.267 1.00 0.00 N ATOM 182 CA ALA A 11 -6.058 -2.346 3.244 1.00 0.00 C ATOM 183 C ALA A 11 -5.145 -3.366 2.568 1.00 0.00 C ATOM 184 O ALA A 11 -4.197 -3.869 3.171 1.00 0.00 O ATOM 185 CB ALA A 11 -7.213 -3.038 3.948 1.00 0.00 C ATOM 0 H ALA A 11 -7.541 -1.550 2.003 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.473 -1.807 3.989 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.822 -3.746 4.679 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.828 -2.295 4.455 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.819 -3.571 3.215 1.00 0.00 H new ATOM 191 N LYS A 12 -5.431 -3.647 1.303 1.00 0.00 N ATOM 192 CA LYS A 12 -4.657 -4.594 0.521 1.00 0.00 C ATOM 193 C LYS A 12 -3.354 -3.956 0.057 1.00 0.00 C ATOM 194 O LYS A 12 -2.296 -4.585 0.085 1.00 0.00 O ATOM 195 CB LYS A 12 -5.513 -5.114 -0.643 1.00 0.00 C ATOM 196 CG LYS A 12 -4.738 -5.788 -1.755 1.00 0.00 C ATOM 197 CD LYS A 12 -4.251 -4.753 -2.737 1.00 0.00 C ATOM 198 CE LYS A 12 -3.641 -5.385 -3.978 1.00 0.00 C ATOM 199 NZ LYS A 12 -3.359 -4.377 -5.035 1.00 0.00 N ATOM 0 H LYS A 12 -6.206 -3.223 0.793 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.382 -5.452 1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.244 -5.821 -0.250 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.072 -4.279 -1.065 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.892 -6.336 -1.341 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.371 -6.515 -2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.082 -4.111 -3.029 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.510 -4.116 -2.254 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.717 -5.895 -3.708 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.320 -6.142 -4.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.944 -4.849 -5.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.245 -3.907 -5.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.691 -3.669 -4.670 1.00 0.00 H new ATOM 213 N LYS A 13 -3.424 -2.698 -0.340 1.00 0.00 N ATOM 214 CA LYS A 13 -2.252 -1.972 -0.758 1.00 0.00 C ATOM 215 C LYS A 13 -1.518 -1.444 0.452 1.00 0.00 C ATOM 216 O LYS A 13 -0.427 -0.957 0.339 1.00 0.00 O ATOM 217 CB LYS A 13 -2.623 -0.809 -1.658 1.00 0.00 C ATOM 218 CG LYS A 13 -3.398 0.267 -0.917 1.00 0.00 C ATOM 219 CD LYS A 13 -2.594 1.541 -0.728 1.00 0.00 C ATOM 220 CE LYS A 13 -3.346 2.525 0.156 1.00 0.00 C ATOM 221 NZ LYS A 13 -4.413 3.247 -0.586 1.00 0.00 N ATOM 0 H LYS A 13 -4.290 -2.160 -0.380 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.612 -2.657 -1.315 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.717 -0.375 -2.080 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.221 -1.175 -2.493 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.311 0.496 -1.467 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.701 -0.115 0.058 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.629 1.305 -0.279 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.392 1.996 -1.697 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.789 1.990 0.996 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.643 3.247 0.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.963 3.830 0.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.981 3.858 -1.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.042 2.559 -1.047 1.00 0.00 H new ATOM 235 N ALA A 14 -2.125 -1.509 1.613 1.00 0.00 N ATOM 236 CA ALA A 14 -1.404 -1.153 2.827 1.00 0.00 C ATOM 237 C ALA A 14 -0.280 -2.147 3.036 1.00 0.00 C ATOM 238 O ALA A 14 0.712 -1.873 3.708 1.00 0.00 O ATOM 239 CB ALA A 14 -2.331 -1.127 4.028 1.00 0.00 C ATOM 0 H ALA A 14 -3.094 -1.797 1.750 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.991 -0.150 2.718 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.764 -0.858 4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.119 -0.392 3.864 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.777 -2.112 4.165 1.00 0.00 H new ATOM 245 N LEU A 15 -0.466 -3.308 2.443 1.00 0.00 N ATOM 246 CA LEU A 15 0.551 -4.334 2.394 1.00 0.00 C ATOM 247 C LEU A 15 1.385 -4.149 1.136 1.00 0.00 C ATOM 248 O LEU A 15 2.609 -4.299 1.145 1.00 0.00 O ATOM 249 CB LEU A 15 -0.132 -5.691 2.363 1.00 0.00 C ATOM 250 CG LEU A 15 -1.379 -5.777 3.233 1.00 0.00 C ATOM 251 CD1 LEU A 15 -2.205 -6.995 2.863 1.00 0.00 C ATOM 252 CD2 LEU A 15 -1.006 -5.813 4.707 1.00 0.00 C ATOM 0 H LEU A 15 -1.336 -3.567 1.978 1.00 0.00 H new ATOM 0 HA LEU A 15 1.200 -4.268 3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.403 -5.927 1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.578 -6.451 2.688 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.981 -4.886 3.055 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.092 -7.039 3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.508 -6.926 1.818 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.610 -7.896 3.009 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.912 -5.874 5.310 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.380 -6.684 4.903 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.458 -4.907 4.966 1.00 0.00 H new ATOM 264 N GLY A 16 0.694 -3.785 0.060 1.00 0.00 N ATOM 265 CA GLY A 16 1.325 -3.624 -1.229 1.00 0.00 C ATOM 266 C GLY A 16 2.236 -2.430 -1.253 1.00 0.00 C ATOM 267 O GLY A 16 3.423 -2.537 -1.538 1.00 0.00 O ATOM 0 H GLY A 16 -0.308 -3.597 0.064 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.894 -4.522 -1.471 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.560 -3.515 -1.998 1.00 0.00 H new ATOM 271 N VAL A 17 1.670 -1.297 -0.901 1.00 0.00 N ATOM 272 CA VAL A 17 2.365 -0.022 -0.956 1.00 0.00 C ATOM 273 C VAL A 17 3.466 0.043 0.086 1.00 0.00 C ATOM 274 O VAL A 17 4.469 0.724 -0.094 1.00 0.00 O ATOM 275 CB VAL A 17 1.384 1.153 -0.771 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.110 1.459 0.697 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.867 2.391 -1.512 1.00 0.00 C ATOM 0 H VAL A 17 0.709 -1.230 -0.566 1.00 0.00 H new ATOM 0 HA VAL A 17 2.820 0.063 -1.943 1.00 0.00 H new ATOM 0 HB VAL A 17 0.435 0.843 -1.208 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.413 2.294 0.771 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.676 0.582 1.177 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.044 1.720 1.195 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.156 3.204 -1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.843 2.688 -1.127 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.949 2.169 -2.576 1.00 0.00 H new ATOM 287 N ALA A 18 3.275 -0.688 1.168 1.00 0.00 N ATOM 288 CA ALA A 18 4.306 -0.815 2.194 1.00 0.00 C ATOM 289 C ALA A 18 5.555 -1.475 1.616 1.00 0.00 C ATOM 290 O ALA A 18 6.665 -1.301 2.120 1.00 0.00 O ATOM 291 CB ALA A 18 3.786 -1.611 3.378 1.00 0.00 C ATOM 0 H ALA A 18 2.418 -1.205 1.364 1.00 0.00 H new ATOM 0 HA ALA A 18 4.571 0.184 2.541 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.569 -1.695 4.132 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.922 -1.103 3.807 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.493 -2.607 3.046 1.00 0.00 H new ATOM 297 N SER A 19 5.360 -2.204 0.530 1.00 0.00 N ATOM 298 CA SER A 19 6.445 -2.865 -0.163 1.00 0.00 C ATOM 299 C SER A 19 6.842 -2.036 -1.372 1.00 0.00 C ATOM 300 O SER A 19 7.616 -2.472 -2.222 1.00 0.00 O ATOM 301 CB SER A 19 6.004 -4.251 -0.604 1.00 0.00 C ATOM 302 OG SER A 19 5.545 -5.019 0.501 1.00 0.00 O ATOM 0 H SER A 19 4.444 -2.352 0.107 1.00 0.00 H new ATOM 0 HA SER A 19 7.301 -2.965 0.505 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.210 -4.164 -1.345 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.836 -4.764 -1.087 1.00 0.00 H new ATOM 0 HG SER A 19 4.615 -4.783 0.699 1.00 0.00 H new ATOM 308 N LYS A 20 6.283 -0.837 -1.440 1.00 0.00 N ATOM 309 CA LYS A 20 6.579 0.100 -2.504 1.00 0.00 C ATOM 310 C LYS A 20 7.281 1.306 -1.921 1.00 0.00 C ATOM 311 O LYS A 20 7.477 2.319 -2.587 1.00 0.00 O ATOM 312 CB LYS A 20 5.298 0.542 -3.213 1.00 0.00 C ATOM 313 CG LYS A 20 4.880 -0.334 -4.388 1.00 0.00 C ATOM 314 CD LYS A 20 4.790 -1.805 -4.015 1.00 0.00 C ATOM 315 CE LYS A 20 4.164 -2.628 -5.127 1.00 0.00 C ATOM 316 NZ LYS A 20 2.778 -2.187 -5.429 1.00 0.00 N ATOM 0 H LYS A 20 5.611 -0.489 -0.756 1.00 0.00 H new ATOM 0 HA LYS A 20 7.222 -0.389 -3.235 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.486 0.561 -2.486 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.431 1.563 -3.569 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.913 0.002 -4.762 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.596 -0.212 -5.201 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.787 -2.187 -3.797 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.200 -1.914 -3.105 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.775 -2.547 -6.026 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.156 -3.680 -4.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.151 -3.016 -5.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.449 -1.541 -4.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.762 -1.695 -6.345 1.00 0.00 H new ATOM 330 N VAL A 21 7.642 1.185 -0.654 1.00 0.00 N ATOM 331 CA VAL A 21 8.244 2.281 0.078 1.00 0.00 C ATOM 332 C VAL A 21 9.483 1.800 0.813 1.00 0.00 C ATOM 333 O VAL A 21 10.478 2.507 0.914 1.00 0.00 O ATOM 334 CB VAL A 21 7.251 2.904 1.090 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.961 3.300 0.402 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.960 1.954 2.243 1.00 0.00 C ATOM 0 H VAL A 21 7.526 0.330 -0.110 1.00 0.00 H new ATOM 0 HA VAL A 21 8.520 3.048 -0.645 1.00 0.00 H new ATOM 0 HB VAL A 21 7.721 3.798 1.499 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.278 3.735 1.132 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.174 4.032 -0.377 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.501 2.418 -0.044 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.260 2.424 2.934 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.524 1.033 1.855 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.887 1.724 2.767 1.00 0.00 H new ATOM 346 N ALA A 22 9.422 0.576 1.299 1.00 0.00 N ATOM 347 CA ALA A 22 10.533 -0.010 2.018 1.00 0.00 C ATOM 348 C ALA A 22 11.708 -0.310 1.081 1.00 0.00 C ATOM 349 O ALA A 22 12.841 0.065 1.387 1.00 0.00 O ATOM 350 CB ALA A 22 10.061 -1.258 2.738 1.00 0.00 C ATOM 0 H ALA A 22 8.610 -0.034 1.208 1.00 0.00 H new ATOM 0 HA ALA A 22 10.897 0.705 2.756 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.895 -1.702 3.281 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.270 -0.996 3.440 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.678 -1.975 2.011 1.00 0.00 H new ATOM 356 N PRO A 23 11.479 -0.954 -0.086 1.00 0.00 N ATOM 357 CA PRO A 23 12.556 -1.273 -1.012 1.00 0.00 C ATOM 358 C PRO A 23 13.049 -0.036 -1.744 1.00 0.00 C ATOM 359 O PRO A 23 14.161 -0.013 -2.270 1.00 0.00 O ATOM 360 CB PRO A 23 11.933 -2.265 -2.004 1.00 0.00 C ATOM 361 CG PRO A 23 10.581 -2.580 -1.466 1.00 0.00 C ATOM 362 CD PRO A 23 10.191 -1.421 -0.605 1.00 0.00 C ATOM 0 HA PRO A 23 13.423 -1.681 -0.493 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.866 -1.831 -3.001 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.540 -3.166 -2.089 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.864 -2.722 -2.275 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.598 -3.505 -0.889 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.680 -0.646 -1.177 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.517 -1.722 0.197 1.00 0.00 H new ATOM 370 N VAL A 24 12.220 1.003 -1.772 1.00 0.00 N ATOM 371 CA VAL A 24 12.615 2.240 -2.430 1.00 0.00 C ATOM 372 C VAL A 24 13.550 3.041 -1.528 1.00 0.00 C ATOM 373 O VAL A 24 14.566 3.547 -1.980 1.00 0.00 O ATOM 374 CB VAL A 24 11.415 3.104 -2.893 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.421 2.242 -3.637 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.741 3.839 -1.747 1.00 0.00 C ATOM 0 H VAL A 24 11.289 1.014 -1.355 1.00 0.00 H new ATOM 0 HA VAL A 24 13.144 1.956 -3.339 1.00 0.00 H new ATOM 0 HB VAL A 24 11.805 3.872 -3.562 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.579 2.854 -3.960 1.00 0.00 H new ATOM 0 HG12 VAL A 24 10.904 1.799 -4.508 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.062 1.450 -2.979 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.908 4.427 -2.132 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.370 3.117 -1.020 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.461 4.501 -1.266 1.00 0.00 H new ATOM 386 N VAL A 25 13.228 3.114 -0.238 1.00 0.00 N ATOM 387 CA VAL A 25 14.099 3.769 0.736 1.00 0.00 C ATOM 388 C VAL A 25 15.377 2.980 0.887 1.00 0.00 C ATOM 389 O VAL A 25 16.429 3.508 1.226 1.00 0.00 O ATOM 390 CB VAL A 25 13.397 3.910 2.098 1.00 0.00 C ATOM 391 CG1 VAL A 25 14.336 4.497 3.140 1.00 0.00 C ATOM 392 CG2 VAL A 25 12.174 4.785 1.938 1.00 0.00 C ATOM 0 H VAL A 25 12.371 2.728 0.157 1.00 0.00 H new ATOM 0 HA VAL A 25 14.333 4.770 0.373 1.00 0.00 H new ATOM 0 HB VAL A 25 13.097 2.921 2.444 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.813 4.585 4.092 1.00 0.00 H new ATOM 0 HG12 VAL A 25 15.200 3.844 3.260 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.668 5.483 2.816 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.672 4.889 2.900 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.475 5.769 1.578 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.492 4.329 1.220 1.00 0.00 H new ATOM 402 N ALA A 26 15.280 1.718 0.574 1.00 0.00 N ATOM 403 CA ALA A 26 16.428 0.851 0.543 1.00 0.00 C ATOM 404 C ALA A 26 17.296 1.158 -0.671 1.00 0.00 C ATOM 405 O ALA A 26 18.330 0.532 -0.893 1.00 0.00 O ATOM 406 CB ALA A 26 15.938 -0.570 0.543 1.00 0.00 C ATOM 0 H ALA A 26 14.402 1.259 0.332 1.00 0.00 H new ATOM 0 HA ALA A 26 17.055 1.011 1.420 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.790 -1.249 0.520 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.353 -0.753 1.444 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.315 -0.740 -0.335 1.00 0.00 H new ATOM 412 N ALA A 27 16.843 2.125 -1.456 1.00 0.00 N ATOM 413 CA ALA A 27 17.607 2.644 -2.574 1.00 0.00 C ATOM 414 C ALA A 27 17.916 4.125 -2.352 1.00 0.00 C ATOM 415 O ALA A 27 18.857 4.671 -2.925 1.00 0.00 O ATOM 416 CB ALA A 27 16.840 2.446 -3.876 1.00 0.00 C ATOM 0 H ALA A 27 15.934 2.570 -1.333 1.00 0.00 H new ATOM 0 HA ALA A 27 18.548 2.098 -2.644 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.425 2.840 -4.707 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.658 1.383 -4.033 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.888 2.973 -3.821 1.00 0.00 H new ATOM 422 N PHE A 28 17.112 4.771 -1.511 1.00 0.00 N ATOM 423 CA PHE A 28 17.295 6.181 -1.197 1.00 0.00 C ATOM 424 C PHE A 28 18.263 6.357 -0.039 1.00 0.00 C ATOM 425 O PHE A 28 19.110 7.249 -0.048 1.00 0.00 O ATOM 426 CB PHE A 28 15.949 6.819 -0.860 1.00 0.00 C ATOM 427 CG PHE A 28 15.125 7.127 -2.057 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.107 6.283 -2.400 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.370 8.241 -2.841 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.333 6.518 -3.494 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.592 8.495 -3.953 1.00 0.00 C ATOM 432 CZ PHE A 28 13.567 7.628 -4.283 1.00 0.00 C ATOM 0 H PHE A 28 16.323 4.335 -1.033 1.00 0.00 H new ATOM 0 HA PHE A 28 17.717 6.677 -2.071 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.391 6.148 -0.207 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.121 7.738 -0.300 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.913 5.412 -1.791 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.173 8.915 -2.582 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.534 5.836 -3.746 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.783 9.366 -4.562 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.953 7.817 -5.151 1.00 0.00 H new ATOM 442 N ALA A 29 18.127 5.497 0.951 1.00 0.00 N ATOM 443 CA ALA A 29 18.981 5.524 2.120 1.00 0.00 C ATOM 444 C ALA A 29 20.229 4.697 1.863 1.00 0.00 C ATOM 445 O ALA A 29 21.347 5.122 2.153 1.00 0.00 O ATOM 446 CB ALA A 29 18.220 4.983 3.315 1.00 0.00 C ATOM 0 H ALA A 29 17.421 4.761 0.967 1.00 0.00 H new ATOM 0 HA ALA A 29 19.282 6.550 2.330 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.863 5.003 4.195 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.339 5.599 3.495 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.911 3.957 3.115 1.00 0.00 H new ATOM 452 N ARG A 30 20.026 3.509 1.320 1.00 0.00 N ATOM 453 CA ARG A 30 21.125 2.639 0.953 1.00 0.00 C ATOM 454 C ARG A 30 21.594 2.931 -0.464 1.00 0.00 C ATOM 455 O ARG A 30 22.604 3.648 -0.624 1.00 0.00 O ATOM 456 CB ARG A 30 20.703 1.196 1.088 1.00 0.00 C ATOM 457 CG ARG A 30 20.413 0.812 2.521 1.00 0.00 C ATOM 458 CD ARG A 30 19.928 -0.604 2.586 1.00 0.00 C ATOM 459 NE ARG A 30 18.537 -0.683 3.018 1.00 0.00 N ATOM 460 CZ ARG A 30 17.885 -1.827 3.218 1.00 0.00 C ATOM 461 NH1 ARG A 30 18.485 -2.989 2.986 1.00 0.00 N ATOM 462 NH2 ARG A 30 16.628 -1.810 3.647 1.00 0.00 N ATOM 463 OXT ARG A 30 20.942 2.464 -1.417 1.00 0.00 O ATOM 0 H ARG A 30 19.102 3.125 1.123 1.00 0.00 H new ATOM 0 HA ARG A 30 21.961 2.826 1.627 1.00 0.00 H new ATOM 0 HB2 ARG A 30 19.814 1.022 0.481 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.489 0.552 0.694 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.313 0.924 3.125 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.662 1.482 2.940 1.00 0.00 H new ATOM 0 HD2 ARG A 30 20.030 -1.068 1.605 1.00 0.00 H new ATOM 0 HD3 ARG A 30 20.555 -1.171 3.274 1.00 0.00 H new ATOM 0 HE ARG A 30 18.034 0.190 3.176 1.00 0.00 H new ATOM 0 HH11 ARG A 30 19.449 -3.008 2.653 1.00 0.00 H new ATOM 0 HH12 ARG A 30 17.982 -3.863 3.141 1.00 0.00 H new ATOM 0 HH21 ARG A 30 16.161 -0.920 3.823 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.129 -2.687 3.800 1.00 0.00 H new TER 477 ARG A 30