USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=5 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= 0.753 K(o=1.8,f=-7.9!) USER MOD Set 1.2: A 8 LYS NZ :NH3+ -169:sc= 1.05 (180deg=-0.437) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0737 K(o=-0.074,f=-5!) USER MOD Single : A 4 LYS NZ :NH3+ -169:sc=-0.00462 (180deg=-0.166) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.357 F(o=-2.3,f=-0.36) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 174:sc= -0.198 (180deg=-0.244) USER MOD Single : A 19 SER OG : rot 74:sc= 0.089 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -19.556 10.229 -1.692 1.00 0.00 N ATOM 2 CA LYS A 1 -18.242 9.784 -1.177 1.00 0.00 C ATOM 3 C LYS A 1 -18.406 8.712 -0.107 1.00 0.00 C ATOM 4 O LYS A 1 -17.977 8.884 1.034 1.00 0.00 O ATOM 5 CB LYS A 1 -17.460 10.972 -0.609 1.00 0.00 C ATOM 6 CG LYS A 1 -16.869 11.885 -1.673 1.00 0.00 C ATOM 7 CD LYS A 1 -15.808 11.166 -2.488 1.00 0.00 C ATOM 8 CE LYS A 1 -15.128 12.099 -3.476 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.058 11.407 -4.240 1.00 0.00 N ATOM 0 H1 LYS A 1 -19.415 10.959 -2.419 1.00 0.00 H new ATOM 0 H2 LYS A 1 -20.058 9.419 -2.108 1.00 0.00 H new ATOM 0 H3 LYS A 1 -20.120 10.622 -0.912 1.00 0.00 H new ATOM 0 HA LYS A 1 -17.685 9.356 -2.010 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -18.120 11.556 0.032 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.654 10.596 0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -17.661 12.238 -2.333 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.433 12.765 -1.199 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.062 10.740 -1.818 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.264 10.336 -3.027 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.869 12.498 -4.168 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.702 12.948 -2.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.617 12.076 -4.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.338 11.048 -3.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.469 10.612 -4.771 1.00 0.00 H new ATOM 25 N ILE A 2 -19.027 7.603 -0.481 1.00 0.00 N ATOM 26 CA ILE A 2 -19.203 6.485 0.422 1.00 0.00 C ATOM 27 C ILE A 2 -18.874 5.177 -0.287 1.00 0.00 C ATOM 28 O ILE A 2 -19.514 4.821 -1.281 1.00 0.00 O ATOM 29 CB ILE A 2 -20.641 6.402 0.967 1.00 0.00 C ATOM 30 CG1 ILE A 2 -20.958 7.607 1.860 1.00 0.00 C ATOM 31 CG2 ILE A 2 -20.809 5.099 1.727 1.00 0.00 C ATOM 32 CD1 ILE A 2 -22.390 7.647 2.346 1.00 0.00 C ATOM 0 H ILE A 2 -19.419 7.457 -1.412 1.00 0.00 H new ATOM 0 HA ILE A 2 -18.524 6.645 1.259 1.00 0.00 H new ATOM 0 HB ILE A 2 -21.344 6.423 0.135 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -20.292 7.593 2.723 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -20.746 8.522 1.308 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -21.825 5.033 2.116 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -20.622 4.260 1.057 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -20.101 5.067 2.555 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -22.537 8.527 2.971 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -23.064 7.693 1.490 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -22.602 6.750 2.927 1.00 0.00 H new ATOM 44 N ASN A 3 -17.879 4.471 0.226 1.00 0.00 N ATOM 45 CA ASN A 3 -17.470 3.192 -0.335 1.00 0.00 C ATOM 46 C ASN A 3 -16.590 2.437 0.650 1.00 0.00 C ATOM 47 O ASN A 3 -15.514 2.902 1.022 1.00 0.00 O ATOM 48 CB ASN A 3 -16.719 3.415 -1.640 1.00 0.00 C ATOM 49 CG ASN A 3 -16.145 2.141 -2.229 1.00 0.00 C ATOM 50 OD1 ASN A 3 -16.691 1.052 -2.049 1.00 0.00 O ATOM 51 ND2 ASN A 3 -15.037 2.269 -2.938 1.00 0.00 N ATOM 0 H ASN A 3 -17.335 4.765 1.037 1.00 0.00 H new ATOM 0 HA ASN A 3 -18.361 2.596 -0.533 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -17.393 3.870 -2.365 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -15.909 4.124 -1.468 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.603 1.448 -3.359 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.616 3.189 -3.064 1.00 0.00 H new ATOM 58 N LYS A 4 -17.045 1.265 1.054 1.00 0.00 N ATOM 59 CA LYS A 4 -16.346 0.486 2.064 1.00 0.00 C ATOM 60 C LYS A 4 -15.392 -0.503 1.420 1.00 0.00 C ATOM 61 O LYS A 4 -14.483 -1.016 2.070 1.00 0.00 O ATOM 62 CB LYS A 4 -17.340 -0.251 2.964 1.00 0.00 C ATOM 63 CG LYS A 4 -18.277 0.676 3.719 1.00 0.00 C ATOM 64 CD LYS A 4 -17.511 1.635 4.617 1.00 0.00 C ATOM 65 CE LYS A 4 -18.448 2.526 5.414 1.00 0.00 C ATOM 66 NZ LYS A 4 -19.303 3.369 4.534 1.00 0.00 N ATOM 0 H LYS A 4 -17.896 0.830 0.699 1.00 0.00 H new ATOM 0 HA LYS A 4 -15.767 1.177 2.677 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -17.931 -0.935 2.355 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -16.788 -0.859 3.681 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -18.879 1.243 3.009 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -18.967 0.085 4.321 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -16.879 1.068 5.300 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -16.850 2.253 4.010 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -19.082 1.908 6.050 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -17.864 3.168 6.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -19.789 4.088 5.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -18.710 3.838 3.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -20.009 2.771 4.059 1.00 0.00 H new ATOM 80 N GLN A 5 -15.599 -0.762 0.138 1.00 0.00 N ATOM 81 CA GLN A 5 -14.718 -1.635 -0.615 1.00 0.00 C ATOM 82 C GLN A 5 -13.315 -1.043 -0.647 1.00 0.00 C ATOM 83 O GLN A 5 -12.324 -1.747 -0.458 1.00 0.00 O ATOM 84 CB GLN A 5 -15.248 -1.821 -2.032 1.00 0.00 C ATOM 85 CG GLN A 5 -14.440 -2.791 -2.875 1.00 0.00 C ATOM 86 CD GLN A 5 -14.264 -4.147 -2.221 1.00 0.00 C ATOM 87 OE1 GLN A 5 -15.098 -4.585 -1.425 1.00 0.00 O ATOM 88 NE2 GLN A 5 -13.182 -4.826 -2.554 1.00 0.00 N ATOM 0 H GLN A 5 -16.374 -0.377 -0.403 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.680 -2.610 -0.130 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.278 -2.173 -1.979 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.267 -0.852 -2.531 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.931 -2.921 -3.839 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.459 -2.360 -3.073 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -12.515 -4.430 -3.216 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -13.013 -5.747 -2.149 1.00 0.00 H new ATOM 97 N LYS A 6 -13.254 0.264 -0.863 1.00 0.00 N ATOM 98 CA LYS A 6 -12.001 1.012 -0.857 1.00 0.00 C ATOM 99 C LYS A 6 -11.192 0.750 0.409 1.00 0.00 C ATOM 100 O LYS A 6 -9.962 0.701 0.366 1.00 0.00 O ATOM 101 CB LYS A 6 -12.304 2.488 -0.986 1.00 0.00 C ATOM 102 CG LYS A 6 -11.194 3.384 -0.477 1.00 0.00 C ATOM 103 CD LYS A 6 -11.457 4.829 -0.831 1.00 0.00 C ATOM 104 CE LYS A 6 -12.657 5.378 -0.079 1.00 0.00 C ATOM 105 NZ LYS A 6 -12.932 6.793 -0.433 1.00 0.00 N ATOM 0 H LYS A 6 -14.076 0.839 -1.048 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.398 0.679 -1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.495 2.720 -2.034 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.219 2.711 -0.438 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.106 3.281 0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.242 3.069 -0.905 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.576 5.427 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.628 4.916 -1.904 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.534 4.771 -0.302 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.480 5.300 0.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.758 7.130 0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.105 7.377 -0.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.126 6.864 -1.452 1.00 0.00 H new ATOM 119 N ILE A 7 -11.882 0.576 1.528 1.00 0.00 N ATOM 120 CA ILE A 7 -11.214 0.274 2.787 1.00 0.00 C ATOM 121 C ILE A 7 -10.362 -0.993 2.680 1.00 0.00 C ATOM 122 O ILE A 7 -9.253 -1.037 3.208 1.00 0.00 O ATOM 123 CB ILE A 7 -12.196 0.167 3.970 1.00 0.00 C ATOM 124 CG1 ILE A 7 -12.653 1.567 4.367 1.00 0.00 C ATOM 125 CG2 ILE A 7 -11.543 -0.526 5.156 1.00 0.00 C ATOM 126 CD1 ILE A 7 -13.973 1.968 3.782 1.00 0.00 C ATOM 0 H ILE A 7 -12.898 0.638 1.590 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.555 1.118 2.991 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.056 -0.429 3.664 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -12.717 1.622 5.454 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.896 2.287 4.056 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.256 -0.589 5.978 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.234 -1.530 4.866 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.671 0.044 5.475 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -14.226 2.975 4.112 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -13.910 1.948 2.694 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -14.744 1.273 4.114 1.00 0.00 H new ATOM 138 N LYS A 8 -10.841 -2.003 1.955 1.00 0.00 N ATOM 139 CA LYS A 8 -10.055 -3.226 1.798 1.00 0.00 C ATOM 140 C LYS A 8 -8.949 -2.972 0.816 1.00 0.00 C ATOM 141 O LYS A 8 -7.872 -3.539 0.929 1.00 0.00 O ATOM 142 CB LYS A 8 -10.853 -4.429 1.292 1.00 0.00 C ATOM 143 CG LYS A 8 -12.132 -4.745 2.051 1.00 0.00 C ATOM 144 CD LYS A 8 -13.250 -3.810 1.651 1.00 0.00 C ATOM 145 CE LYS A 8 -14.620 -4.410 1.921 1.00 0.00 C ATOM 146 NZ LYS A 8 -14.892 -5.602 1.071 1.00 0.00 N ATOM 0 H LYS A 8 -11.743 -2.002 1.479 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.689 -3.475 2.794 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.107 -4.258 0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.208 -5.307 1.324 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.429 -5.775 1.856 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.952 -4.663 3.123 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.151 -2.872 2.198 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.161 -3.572 0.591 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.690 -4.692 2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.386 -3.656 1.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.895 -5.864 1.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.671 -5.379 0.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.300 -6.396 1.388 1.00 0.00 H new ATOM 160 N ASN A 9 -9.227 -2.116 -0.156 1.00 0.00 N ATOM 161 CA ASN A 9 -8.239 -1.783 -1.160 1.00 0.00 C ATOM 162 C ASN A 9 -7.016 -1.184 -0.495 1.00 0.00 C ATOM 163 O ASN A 9 -5.903 -1.688 -0.640 1.00 0.00 O ATOM 164 CB ASN A 9 -8.784 -0.783 -2.182 1.00 0.00 C ATOM 165 CG ASN A 9 -9.759 -1.384 -3.166 1.00 0.00 C ATOM 166 OD1 ASN A 9 -11.010 -1.478 -2.761 1.00 0.00 O flip ATOM 167 ND2 ASN A 9 -9.385 -1.791 -4.269 1.00 0.00 N flip ATOM 0 H ASN A 9 -10.124 -1.644 -0.267 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.978 -2.704 -1.682 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.275 0.033 -1.651 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.949 -0.349 -2.732 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -8.407 -1.698 -4.542 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.054 -2.220 -4.908 1.00 0.00 H new ATOM 174 N GLY A 10 -7.249 -0.115 0.260 1.00 0.00 N ATOM 175 CA GLY A 10 -6.178 0.557 0.959 1.00 0.00 C ATOM 176 C GLY A 10 -5.518 -0.331 1.982 1.00 0.00 C ATOM 177 O GLY A 10 -4.308 -0.284 2.152 1.00 0.00 O ATOM 0 H GLY A 10 -8.171 0.298 0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.433 0.895 0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.571 1.446 1.452 1.00 0.00 H new ATOM 181 N ALA A 11 -6.310 -1.163 2.640 1.00 0.00 N ATOM 182 CA ALA A 11 -5.785 -2.081 3.637 1.00 0.00 C ATOM 183 C ALA A 11 -4.967 -3.195 2.986 1.00 0.00 C ATOM 184 O ALA A 11 -4.007 -3.699 3.571 1.00 0.00 O ATOM 185 CB ALA A 11 -6.922 -2.664 4.458 1.00 0.00 C ATOM 0 H ALA A 11 -7.319 -1.221 2.501 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.121 -1.524 4.298 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.519 -3.351 5.202 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.458 -1.859 4.960 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.606 -3.202 3.802 1.00 0.00 H new ATOM 191 N LYS A 12 -5.338 -3.561 1.763 1.00 0.00 N ATOM 192 CA LYS A 12 -4.660 -4.626 1.043 1.00 0.00 C ATOM 193 C LYS A 12 -3.372 -4.119 0.405 1.00 0.00 C ATOM 194 O LYS A 12 -2.350 -4.810 0.401 1.00 0.00 O ATOM 195 CB LYS A 12 -5.617 -5.248 0.019 1.00 0.00 C ATOM 196 CG LYS A 12 -4.941 -5.995 -1.112 1.00 0.00 C ATOM 197 CD LYS A 12 -4.642 -5.048 -2.245 1.00 0.00 C ATOM 198 CE LYS A 12 -4.260 -5.783 -3.518 1.00 0.00 C ATOM 199 NZ LYS A 12 -4.085 -4.855 -4.665 1.00 0.00 N ATOM 0 H LYS A 12 -6.108 -3.132 1.251 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.369 -5.408 1.744 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.287 -5.933 0.539 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.236 -4.458 -0.405 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.018 -6.453 -0.756 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.584 -6.803 -1.462 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.515 -4.424 -2.435 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.830 -4.381 -1.955 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.335 -6.335 -3.354 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.030 -6.516 -3.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.825 -5.397 -5.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.975 -4.346 -4.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.332 -4.171 -4.447 1.00 0.00 H new ATOM 213 N LYS A 13 -3.408 -2.904 -0.108 1.00 0.00 N ATOM 214 CA LYS A 13 -2.241 -2.311 -0.709 1.00 0.00 C ATOM 215 C LYS A 13 -1.418 -1.613 0.349 1.00 0.00 C ATOM 216 O LYS A 13 -0.348 -1.144 0.076 1.00 0.00 O ATOM 217 CB LYS A 13 -2.630 -1.305 -1.775 1.00 0.00 C ATOM 218 CG LYS A 13 -3.378 -0.126 -1.187 1.00 0.00 C ATOM 219 CD LYS A 13 -2.664 1.189 -1.420 1.00 0.00 C ATOM 220 CE LYS A 13 -3.421 2.322 -0.756 1.00 0.00 C ATOM 221 NZ LYS A 13 -4.655 2.673 -1.506 1.00 0.00 N ATOM 0 H LYS A 13 -4.238 -2.311 -0.118 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.658 -3.108 -1.172 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.734 -0.950 -2.285 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.252 -1.793 -2.526 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.375 -0.077 -1.625 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.508 -0.280 -0.116 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.651 1.136 -1.021 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.576 1.379 -2.490 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.683 2.036 0.263 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.776 3.198 -0.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.198 3.380 -0.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.397 3.065 -2.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.235 1.820 -1.640 1.00 0.00 H new ATOM 235 N ALA A 14 -1.921 -1.521 1.558 1.00 0.00 N ATOM 236 CA ALA A 14 -1.099 -1.015 2.649 1.00 0.00 C ATOM 237 C ALA A 14 0.039 -1.984 2.884 1.00 0.00 C ATOM 238 O ALA A 14 1.083 -1.640 3.435 1.00 0.00 O ATOM 239 CB ALA A 14 -1.915 -0.835 3.916 1.00 0.00 C ATOM 0 H ALA A 14 -2.873 -1.782 1.815 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.705 -0.036 2.377 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.273 -0.456 4.711 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.721 -0.125 3.732 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.337 -1.794 4.216 1.00 0.00 H new ATOM 245 N LEU A 15 -0.199 -3.207 2.451 1.00 0.00 N ATOM 246 CA LEU A 15 0.794 -4.258 2.463 1.00 0.00 C ATOM 247 C LEU A 15 1.536 -4.273 1.134 1.00 0.00 C ATOM 248 O LEU A 15 2.735 -4.543 1.075 1.00 0.00 O ATOM 249 CB LEU A 15 0.085 -5.587 2.669 1.00 0.00 C ATOM 250 CG LEU A 15 -1.096 -5.522 3.633 1.00 0.00 C ATOM 251 CD1 LEU A 15 -1.985 -6.741 3.468 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.612 -5.408 5.070 1.00 0.00 C ATOM 0 H LEU A 15 -1.101 -3.500 2.076 1.00 0.00 H new ATOM 0 HA LEU A 15 1.511 -4.089 3.266 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.267 -5.952 1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.804 -6.316 3.042 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.680 -4.633 3.397 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.822 -6.678 4.163 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.364 -6.779 2.447 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.408 -7.643 3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.470 -5.363 5.740 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.002 -6.277 5.319 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.016 -4.502 5.182 1.00 0.00 H new ATOM 264 N GLY A 16 0.797 -3.968 0.072 1.00 0.00 N ATOM 265 CA GLY A 16 1.348 -3.970 -1.267 1.00 0.00 C ATOM 266 C GLY A 16 2.214 -2.764 -1.536 1.00 0.00 C ATOM 267 O GLY A 16 3.357 -2.883 -1.970 1.00 0.00 O ATOM 0 H GLY A 16 -0.190 -3.716 0.120 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.936 -4.876 -1.413 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.534 -3.998 -1.992 1.00 0.00 H new ATOM 271 N VAL A 17 1.659 -1.600 -1.257 1.00 0.00 N ATOM 272 CA VAL A 17 2.326 -0.330 -1.513 1.00 0.00 C ATOM 273 C VAL A 17 3.467 -0.130 -0.540 1.00 0.00 C ATOM 274 O VAL A 17 4.408 0.607 -0.807 1.00 0.00 O ATOM 275 CB VAL A 17 1.338 0.850 -1.420 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.164 1.345 0.010 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.747 1.982 -2.352 1.00 0.00 C ATOM 0 H VAL A 17 0.731 -1.504 -0.845 1.00 0.00 H new ATOM 0 HA VAL A 17 2.723 -0.360 -2.528 1.00 0.00 H new ATOM 0 HB VAL A 17 0.366 0.479 -1.745 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.459 2.176 0.024 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.782 0.535 0.632 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.126 1.678 0.399 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.032 2.801 -2.266 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.741 2.337 -2.079 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.761 1.620 -3.380 1.00 0.00 H new ATOM 287 N ALA A 18 3.377 -0.802 0.590 1.00 0.00 N ATOM 288 CA ALA A 18 4.477 -0.821 1.545 1.00 0.00 C ATOM 289 C ALA A 18 5.721 -1.418 0.895 1.00 0.00 C ATOM 290 O ALA A 18 6.846 -1.051 1.218 1.00 0.00 O ATOM 291 CB ALA A 18 4.100 -1.602 2.793 1.00 0.00 C ATOM 0 H ALA A 18 2.559 -1.342 0.873 1.00 0.00 H new ATOM 0 HA ALA A 18 4.693 0.205 1.844 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.938 -1.601 3.490 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.235 -1.137 3.266 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.856 -2.629 2.520 1.00 0.00 H new ATOM 297 N SER A 19 5.504 -2.295 -0.075 1.00 0.00 N ATOM 298 CA SER A 19 6.588 -2.923 -0.800 1.00 0.00 C ATOM 299 C SER A 19 6.942 -2.058 -1.996 1.00 0.00 C ATOM 300 O SER A 19 7.771 -2.415 -2.832 1.00 0.00 O ATOM 301 CB SER A 19 6.161 -4.306 -1.268 1.00 0.00 C ATOM 302 OG SER A 19 5.575 -5.051 -0.211 1.00 0.00 O ATOM 0 H SER A 19 4.575 -2.587 -0.377 1.00 0.00 H new ATOM 0 HA SER A 19 7.457 -3.026 -0.151 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.448 -4.211 -2.087 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.025 -4.843 -1.658 1.00 0.00 H new ATOM 0 HG SER A 19 4.678 -4.704 -0.024 1.00 0.00 H new ATOM 308 N LYS A 20 6.293 -0.909 -2.070 1.00 0.00 N ATOM 309 CA LYS A 20 6.520 0.027 -3.136 1.00 0.00 C ATOM 310 C LYS A 20 7.173 1.276 -2.575 1.00 0.00 C ATOM 311 O LYS A 20 7.397 2.253 -3.288 1.00 0.00 O ATOM 312 CB LYS A 20 5.206 0.386 -3.839 1.00 0.00 C ATOM 313 CG LYS A 20 4.826 -0.538 -4.993 1.00 0.00 C ATOM 314 CD LYS A 20 4.723 -1.997 -4.569 1.00 0.00 C ATOM 315 CE LYS A 20 4.164 -2.860 -5.687 1.00 0.00 C ATOM 316 NZ LYS A 20 4.058 -4.290 -5.290 1.00 0.00 N ATOM 0 H LYS A 20 5.596 -0.607 -1.389 1.00 0.00 H new ATOM 0 HA LYS A 20 7.180 -0.431 -3.873 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.402 0.376 -3.103 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.279 1.406 -4.217 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.872 -0.217 -5.411 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.568 -0.446 -5.786 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.708 -2.364 -4.281 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.083 -2.078 -3.690 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.180 -2.490 -5.973 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.804 -2.774 -6.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.672 -4.843 -6.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.001 -4.652 -5.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.427 -4.376 -4.468 1.00 0.00 H new ATOM 330 N VAL A 21 7.474 1.229 -1.280 1.00 0.00 N ATOM 331 CA VAL A 21 8.002 2.384 -0.574 1.00 0.00 C ATOM 332 C VAL A 21 9.165 1.979 0.322 1.00 0.00 C ATOM 333 O VAL A 21 10.134 2.714 0.478 1.00 0.00 O ATOM 334 CB VAL A 21 6.913 3.077 0.285 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.663 3.341 -0.528 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.569 2.263 1.527 1.00 0.00 C ATOM 0 H VAL A 21 7.359 0.398 -0.700 1.00 0.00 H new ATOM 0 HA VAL A 21 8.349 3.090 -1.329 1.00 0.00 H new ATOM 0 HB VAL A 21 7.326 4.031 0.612 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.917 3.828 0.100 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.907 3.989 -1.370 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.265 2.397 -0.900 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.802 2.783 2.102 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.197 1.283 1.228 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.462 2.140 2.140 1.00 0.00 H new ATOM 346 N ALA A 22 9.069 0.799 0.897 1.00 0.00 N ATOM 347 CA ALA A 22 10.106 0.306 1.780 1.00 0.00 C ATOM 348 C ALA A 22 11.374 -0.066 1.007 1.00 0.00 C ATOM 349 O ALA A 22 12.463 0.375 1.372 1.00 0.00 O ATOM 350 CB ALA A 22 9.580 -0.869 2.578 1.00 0.00 C ATOM 0 H ALA A 22 8.283 0.162 0.769 1.00 0.00 H new ATOM 0 HA ALA A 22 10.382 1.103 2.470 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.362 -1.238 3.241 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.722 -0.552 3.170 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.277 -1.665 1.897 1.00 0.00 H new ATOM 356 N PRO A 23 11.274 -0.848 -0.089 1.00 0.00 N ATOM 357 CA PRO A 23 12.448 -1.258 -0.848 1.00 0.00 C ATOM 358 C PRO A 23 13.040 -0.092 -1.620 1.00 0.00 C ATOM 359 O PRO A 23 14.205 -0.119 -2.019 1.00 0.00 O ATOM 360 CB PRO A 23 11.930 -2.328 -1.817 1.00 0.00 C ATOM 361 CG PRO A 23 10.528 -2.607 -1.400 1.00 0.00 C ATOM 362 CD PRO A 23 10.049 -1.379 -0.692 1.00 0.00 C ATOM 0 HA PRO A 23 13.240 -1.628 -0.197 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.969 -1.974 -2.847 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.540 -3.230 -1.766 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.902 -2.827 -2.264 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.483 -3.477 -0.744 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.597 -0.666 -1.381 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.297 -1.615 0.061 1.00 0.00 H new ATOM 370 N VAL A 24 12.233 0.943 -1.832 1.00 0.00 N ATOM 371 CA VAL A 24 12.716 2.121 -2.534 1.00 0.00 C ATOM 372 C VAL A 24 13.576 2.969 -1.596 1.00 0.00 C ATOM 373 O VAL A 24 14.665 3.388 -1.962 1.00 0.00 O ATOM 374 CB VAL A 24 11.579 2.962 -3.175 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.622 2.053 -3.914 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.834 3.816 -2.166 1.00 0.00 C ATOM 0 H VAL A 24 11.259 0.989 -1.533 1.00 0.00 H new ATOM 0 HA VAL A 24 13.328 1.773 -3.366 1.00 0.00 H new ATOM 0 HB VAL A 24 12.045 3.653 -3.877 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.827 2.649 -4.362 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.159 1.518 -4.697 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.189 1.336 -3.216 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.052 4.380 -2.674 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.385 3.175 -1.408 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.530 4.507 -1.690 1.00 0.00 H new ATOM 386 N VAL A 25 13.111 3.163 -0.362 1.00 0.00 N ATOM 387 CA VAL A 25 13.870 3.905 0.642 1.00 0.00 C ATOM 388 C VAL A 25 15.089 3.122 1.050 1.00 0.00 C ATOM 389 O VAL A 25 16.099 3.671 1.466 1.00 0.00 O ATOM 390 CB VAL A 25 13.000 4.217 1.874 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.807 4.914 2.961 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.834 5.081 1.447 1.00 0.00 C ATOM 0 H VAL A 25 12.210 2.815 -0.034 1.00 0.00 H new ATOM 0 HA VAL A 25 14.185 4.851 0.202 1.00 0.00 H new ATOM 0 HB VAL A 25 12.632 3.280 2.292 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.163 5.120 3.816 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.630 4.270 3.273 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.206 5.851 2.573 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.212 5.307 2.313 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.208 6.010 1.016 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.240 4.549 0.703 1.00 0.00 H new ATOM 402 N ALA A 26 15.005 1.834 0.867 1.00 0.00 N ATOM 403 CA ALA A 26 16.129 0.966 1.103 1.00 0.00 C ATOM 404 C ALA A 26 17.147 1.094 -0.026 1.00 0.00 C ATOM 405 O ALA A 26 18.176 0.422 -0.037 1.00 0.00 O ATOM 406 CB ALA A 26 15.618 -0.437 1.251 1.00 0.00 C ATOM 0 H ALA A 26 14.161 1.356 0.552 1.00 0.00 H new ATOM 0 HA ALA A 26 16.646 1.249 2.020 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.455 -1.112 1.431 1.00 0.00 H new ATOM 0 HB2 ALA A 26 14.926 -0.485 2.092 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.102 -0.734 0.338 1.00 0.00 H new ATOM 412 N ALA A 27 16.827 1.961 -0.978 1.00 0.00 N ATOM 413 CA ALA A 27 17.742 2.321 -2.046 1.00 0.00 C ATOM 414 C ALA A 27 18.088 3.807 -1.952 1.00 0.00 C ATOM 415 O ALA A 27 19.115 4.256 -2.468 1.00 0.00 O ATOM 416 CB ALA A 27 17.127 1.999 -3.404 1.00 0.00 C ATOM 0 H ALA A 27 15.924 2.433 -1.029 1.00 0.00 H new ATOM 0 HA ALA A 27 18.658 1.739 -1.940 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.825 2.275 -4.194 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.915 0.932 -3.463 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.201 2.560 -3.526 1.00 0.00 H new ATOM 422 N PHE A 28 17.219 4.561 -1.286 1.00 0.00 N ATOM 423 CA PHE A 28 17.423 5.987 -1.080 1.00 0.00 C ATOM 424 C PHE A 28 18.263 6.231 0.163 1.00 0.00 C ATOM 425 O PHE A 28 19.233 6.990 0.138 1.00 0.00 O ATOM 426 CB PHE A 28 16.073 6.696 -0.963 1.00 0.00 C ATOM 427 CG PHE A 28 15.407 6.924 -2.275 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.419 6.067 -2.678 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.766 7.972 -3.102 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.790 6.226 -3.876 1.00 0.00 C ATOM 431 CE2 PHE A 28 15.134 8.149 -4.319 1.00 0.00 C ATOM 432 CZ PHE A 28 14.140 7.271 -4.707 1.00 0.00 C ATOM 0 H PHE A 28 16.357 4.201 -0.876 1.00 0.00 H new ATOM 0 HA PHE A 28 17.959 6.393 -1.938 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.414 6.104 -0.328 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.217 7.655 -0.466 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.132 5.249 -2.034 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.544 8.656 -2.796 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.017 5.534 -4.176 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.416 8.969 -4.963 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.640 7.402 -5.655 1.00 0.00 H new ATOM 442 N ALA A 29 17.889 5.573 1.246 1.00 0.00 N ATOM 443 CA ALA A 29 18.615 5.671 2.496 1.00 0.00 C ATOM 444 C ALA A 29 19.901 4.867 2.403 1.00 0.00 C ATOM 445 O ALA A 29 20.978 5.354 2.746 1.00 0.00 O ATOM 446 CB ALA A 29 17.744 5.163 3.630 1.00 0.00 C ATOM 0 H ALA A 29 17.076 4.958 1.282 1.00 0.00 H new ATOM 0 HA ALA A 29 18.871 6.712 2.693 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.291 5.237 4.570 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.837 5.764 3.690 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.478 4.122 3.446 1.00 0.00 H new ATOM 452 N ARG A 30 19.776 3.635 1.926 1.00 0.00 N ATOM 453 CA ARG A 30 20.927 2.778 1.700 1.00 0.00 C ATOM 454 C ARG A 30 21.519 3.012 0.316 1.00 0.00 C ATOM 455 O ARG A 30 22.307 3.967 0.159 1.00 0.00 O ATOM 456 CB ARG A 30 20.536 1.323 1.870 1.00 0.00 C ATOM 457 CG ARG A 30 20.531 0.879 3.315 1.00 0.00 C ATOM 458 CD ARG A 30 20.052 -0.543 3.427 1.00 0.00 C ATOM 459 NE ARG A 30 18.617 -0.618 3.692 1.00 0.00 N ATOM 460 CZ ARG A 30 17.961 -1.747 3.955 1.00 0.00 C ATOM 461 NH1 ARG A 30 18.588 -2.917 3.899 1.00 0.00 N ATOM 462 NH2 ARG A 30 16.673 -1.701 4.270 1.00 0.00 N ATOM 463 OXT ARG A 30 21.198 2.242 -0.612 1.00 0.00 O ATOM 0 H ARG A 30 18.881 3.207 1.688 1.00 0.00 H new ATOM 0 HA ARG A 30 21.689 3.027 2.438 1.00 0.00 H new ATOM 0 HB2 ARG A 30 19.545 1.166 1.444 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.228 0.698 1.306 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.535 0.965 3.732 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.886 1.534 3.901 1.00 0.00 H new ATOM 0 HD2 ARG A 30 20.278 -1.076 2.503 1.00 0.00 H new ATOM 0 HD3 ARG A 30 20.595 -1.047 4.227 1.00 0.00 H new ATOM 0 HE ARG A 30 18.083 0.251 3.674 1.00 0.00 H new ATOM 0 HH11 ARG A 30 19.577 -2.954 3.654 1.00 0.00 H new ATOM 0 HH12 ARG A 30 18.080 -3.778 4.102 1.00 0.00 H new ATOM 0 HH21 ARG A 30 16.189 -0.804 4.310 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.166 -2.563 4.472 1.00 0.00 H new TER 477 ARG A 30