USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 hydrogens (2 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 7 LYS NZ :NH3+ -126:sc= -2.21! (180deg=-6.49!) USER MOD Set 1.2: A 10 THR OG1 : rot -108:sc= -0.199 USER MOD Single : A 1 GLY N :NH3+ -107:sc= 0.271 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -3.97! C(o=-4!,f=-7.4!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.832 -0.906 -2.392 1.00 1.00 N ATOM 2 CA GLY A 1 3.102 -2.210 -2.445 1.00 1.00 C ATOM 3 C GLY A 1 2.146 -2.097 -3.633 1.00 1.00 C ATOM 4 O GLY A 1 1.982 -1.001 -4.132 1.00 1.00 O ATOM 0 H1 GLY A 1 4.810 -1.042 -2.717 1.00 1.00 H new ATOM 0 H2 GLY A 1 3.356 -0.216 -3.007 1.00 1.00 H new ATOM 0 H3 GLY A 1 3.838 -0.551 -1.414 1.00 1.00 H new ATOM 0 HA2 GLY A 1 3.794 -3.042 -2.576 1.00 1.00 H new ATOM 0 HA3 GLY A 1 2.557 -2.392 -1.519 1.00 1.00 H new ATOM 10 N ILE A 2 1.537 -3.174 -4.058 1.00 1.00 N ATOM 11 CA ILE A 2 0.598 -3.094 -5.223 1.00 1.00 C ATOM 12 C ILE A 2 -0.854 -3.369 -4.807 1.00 1.00 C ATOM 13 O ILE A 2 -1.525 -4.207 -5.370 1.00 1.00 O ATOM 14 CB ILE A 2 1.056 -4.120 -6.307 1.00 1.00 C ATOM 15 CG1 ILE A 2 1.399 -5.507 -5.663 1.00 1.00 C ATOM 16 CG2 ILE A 2 2.298 -3.561 -7.045 1.00 1.00 C ATOM 17 CD1 ILE A 2 1.738 -6.547 -6.756 1.00 1.00 C ATOM 0 H ILE A 2 1.647 -4.103 -3.652 1.00 1.00 H new ATOM 0 HA ILE A 2 0.627 -2.082 -5.626 1.00 1.00 H new ATOM 0 HB ILE A 2 0.239 -4.269 -7.013 1.00 1.00 H new ATOM 0 HG12 ILE A 2 2.243 -5.399 -4.982 1.00 1.00 H new ATOM 0 HG13 ILE A 2 0.554 -5.857 -5.070 1.00 1.00 H new ATOM 0 HG21 ILE A 2 2.622 -4.274 -7.803 1.00 1.00 H new ATOM 0 HG22 ILE A 2 2.043 -2.615 -7.522 1.00 1.00 H new ATOM 0 HG23 ILE A 2 3.105 -3.400 -6.330 1.00 1.00 H new ATOM 0 HD11 ILE A 2 1.973 -7.503 -6.288 1.00 1.00 H new ATOM 0 HD12 ILE A 2 0.882 -6.669 -7.420 1.00 1.00 H new ATOM 0 HD13 ILE A 2 2.598 -6.203 -7.331 1.00 1.00 H new ATOM 29 N GLY A 3 -1.311 -2.652 -3.816 1.00 1.00 N ATOM 30 CA GLY A 3 -2.725 -2.848 -3.346 1.00 1.00 C ATOM 31 C GLY A 3 -3.617 -1.725 -3.869 1.00 1.00 C ATOM 32 O GLY A 3 -4.802 -1.903 -4.062 1.00 1.00 O ATOM 0 H GLY A 3 -0.777 -1.944 -3.312 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.100 -3.811 -3.692 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -2.754 -2.867 -2.257 1.00 1.00 H new ATOM 36 N ALA A 4 -3.012 -0.589 -4.087 1.00 1.00 N ATOM 37 CA ALA A 4 -3.769 0.592 -4.603 1.00 1.00 C ATOM 38 C ALA A 4 -3.483 0.646 -6.103 1.00 1.00 C ATOM 39 O ALA A 4 -4.377 0.800 -6.904 1.00 1.00 O ATOM 40 CB ALA A 4 -3.257 1.863 -3.897 1.00 1.00 C ATOM 0 H ALA A 4 -2.018 -0.425 -3.929 1.00 1.00 H new ATOM 0 HA ALA A 4 -4.840 0.519 -4.417 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -3.804 2.730 -4.267 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -3.411 1.769 -2.822 1.00 1.00 H new ATOM 0 HB3 ALA A 4 -2.194 1.990 -4.102 1.00 1.00 H new ATOM 46 N VAL A 5 -2.226 0.518 -6.431 1.00 1.00 N ATOM 47 CA VAL A 5 -1.732 0.534 -7.840 1.00 1.00 C ATOM 48 C VAL A 5 -2.733 -0.166 -8.788 1.00 1.00 C ATOM 49 O VAL A 5 -3.211 0.402 -9.753 1.00 1.00 O ATOM 50 CB VAL A 5 -0.336 -0.178 -7.845 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.366 -0.001 -9.201 1.00 1.00 C ATOM 52 CG2 VAL A 5 0.582 0.434 -6.747 1.00 1.00 C ATOM 0 H VAL A 5 -1.483 0.397 -5.742 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.635 1.557 -8.205 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.507 -1.237 -7.654 1.00 1.00 H new ATOM 0 HG11 VAL A 5 1.333 -0.504 -9.179 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.250 -0.434 -9.989 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.514 1.061 -9.398 1.00 1.00 H new ATOM 0 HG21 VAL A 5 1.549 -0.068 -6.760 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.723 1.497 -6.942 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.118 0.302 -5.770 1.00 1.00 H new ATOM 62 N LEU A 6 -3.016 -1.396 -8.442 1.00 1.00 N ATOM 63 CA LEU A 6 -3.964 -2.222 -9.260 1.00 1.00 C ATOM 64 C LEU A 6 -5.298 -1.517 -9.533 1.00 1.00 C ATOM 65 O LEU A 6 -5.916 -1.671 -10.574 1.00 1.00 O ATOM 66 CB LEU A 6 -4.225 -3.553 -8.522 1.00 1.00 C ATOM 67 CG LEU A 6 -2.884 -4.266 -8.165 1.00 1.00 C ATOM 68 CD1 LEU A 6 -3.194 -5.619 -7.500 1.00 1.00 C ATOM 69 CD2 LEU A 6 -2.023 -4.517 -9.424 1.00 1.00 C ATOM 0 H LEU A 6 -2.631 -1.869 -7.624 1.00 1.00 H new ATOM 0 HA LEU A 6 -3.497 -2.392 -10.230 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -4.794 -3.363 -7.612 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.833 -4.207 -9.147 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.326 -3.619 -7.488 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -2.261 -6.123 -7.248 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -3.774 -5.454 -6.592 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -3.767 -6.240 -8.189 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -1.097 -5.015 -9.138 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -2.574 -5.148 -10.122 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.791 -3.565 -9.902 1.00 1.00 H new ATOM 81 N LYS A 7 -5.704 -0.736 -8.572 1.00 1.00 N ATOM 82 CA LYS A 7 -6.987 -0.014 -8.735 1.00 1.00 C ATOM 83 C LYS A 7 -6.880 1.110 -9.753 1.00 1.00 C ATOM 84 O LYS A 7 -7.853 1.383 -10.427 1.00 1.00 O ATOM 85 CB LYS A 7 -7.423 0.547 -7.363 1.00 1.00 C ATOM 86 CG LYS A 7 -7.771 -0.641 -6.422 1.00 1.00 C ATOM 87 CD LYS A 7 -9.310 -0.787 -6.235 1.00 1.00 C ATOM 88 CE LYS A 7 -9.972 -1.604 -7.382 1.00 1.00 C ATOM 89 NZ LYS A 7 -9.930 -0.842 -8.669 1.00 1.00 N ATOM 0 H LYS A 7 -5.210 -0.570 -7.695 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.733 -0.715 -9.109 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -6.624 1.149 -6.931 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -8.287 1.201 -7.480 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -7.364 -1.564 -6.834 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -7.298 -0.489 -5.452 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -9.513 -1.275 -5.281 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -9.763 0.203 -6.189 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -9.456 -2.557 -7.501 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -11.006 -1.832 -7.123 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -10.890 -0.772 -9.063 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -9.557 0.113 -8.495 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -9.314 -1.337 -9.345 1.00 1.00 H new ATOM 103 N VAL A 8 -5.726 1.715 -9.854 1.00 1.00 N ATOM 104 CA VAL A 8 -5.540 2.829 -10.829 1.00 1.00 C ATOM 105 C VAL A 8 -5.713 2.244 -12.234 1.00 1.00 C ATOM 106 O VAL A 8 -6.278 2.846 -13.128 1.00 1.00 O ATOM 107 CB VAL A 8 -4.124 3.411 -10.613 1.00 1.00 C ATOM 108 CG1 VAL A 8 -4.010 4.726 -11.379 1.00 1.00 C ATOM 109 CG2 VAL A 8 -3.899 3.701 -9.103 1.00 1.00 C ATOM 0 H VAL A 8 -4.901 1.484 -9.301 1.00 1.00 H new ATOM 0 HA VAL A 8 -6.265 3.632 -10.696 1.00 1.00 H new ATOM 0 HB VAL A 8 -3.382 2.695 -10.965 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -3.015 5.146 -11.234 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -4.176 4.544 -12.441 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -4.758 5.428 -11.010 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -2.900 4.111 -8.956 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -4.641 4.420 -8.756 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -3.998 2.775 -8.536 1.00 1.00 H new ATOM 119 N LEU A 9 -5.209 1.049 -12.389 1.00 1.00 N ATOM 120 CA LEU A 9 -5.327 0.382 -13.720 1.00 1.00 C ATOM 121 C LEU A 9 -6.817 0.194 -14.023 1.00 1.00 C ATOM 122 O LEU A 9 -7.205 0.109 -15.170 1.00 1.00 O ATOM 123 CB LEU A 9 -4.632 -1.002 -13.696 1.00 1.00 C ATOM 124 CG LEU A 9 -3.444 -1.054 -12.701 1.00 1.00 C ATOM 125 CD1 LEU A 9 -2.807 -2.433 -12.793 1.00 1.00 C ATOM 126 CD2 LEU A 9 -2.371 0.000 -13.031 1.00 1.00 C ATOM 0 H LEU A 9 -4.729 0.513 -11.666 1.00 1.00 H new ATOM 0 HA LEU A 9 -4.848 0.995 -14.483 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -5.361 -1.766 -13.426 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -4.274 -1.242 -14.697 1.00 1.00 H new ATOM 0 HG LEU A 9 -3.825 -0.849 -11.701 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -1.967 -2.493 -12.101 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -3.545 -3.193 -12.535 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -2.452 -2.603 -13.809 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -1.557 -0.071 -12.310 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -1.983 -0.177 -14.034 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -2.812 0.996 -12.983 1.00 1.00 H new ATOM 138 N THR A 10 -7.611 0.154 -12.978 1.00 1.00 N ATOM 139 CA THR A 10 -9.084 -0.034 -13.170 1.00 1.00 C ATOM 140 C THR A 10 -9.702 1.293 -13.634 1.00 1.00 C ATOM 141 O THR A 10 -10.843 1.330 -14.051 1.00 1.00 O ATOM 142 CB THR A 10 -9.779 -0.460 -11.837 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.882 -1.221 -11.028 1.00 1.00 O ATOM 144 CG2 THR A 10 -10.900 -1.472 -12.111 1.00 1.00 C ATOM 0 H THR A 10 -7.305 0.243 -12.009 1.00 1.00 H new ATOM 0 HA THR A 10 -9.233 -0.818 -13.913 1.00 1.00 H new ATOM 0 HB THR A 10 -10.123 0.463 -11.370 1.00 1.00 H new ATOM 0 HG1 THR A 10 -9.161 -2.160 -11.025 1.00 1.00 H new ATOM 0 HG21 THR A 10 -11.372 -1.756 -11.170 1.00 1.00 H new ATOM 0 HG22 THR A 10 -11.644 -1.022 -12.768 1.00 1.00 H new ATOM 0 HG23 THR A 10 -10.482 -2.358 -12.589 1.00 1.00 H new ATOM 152 N THR A 11 -8.932 2.342 -13.539 1.00 1.00 N ATOM 153 CA THR A 11 -9.414 3.691 -13.965 1.00 1.00 C ATOM 154 C THR A 11 -8.821 4.018 -15.346 1.00 1.00 C ATOM 155 O THR A 11 -9.252 4.953 -15.997 1.00 1.00 O ATOM 156 CB THR A 11 -8.953 4.750 -12.939 1.00 1.00 C ATOM 157 OG1 THR A 11 -8.791 4.040 -11.717 1.00 1.00 O ATOM 158 CG2 THR A 11 -10.055 5.783 -12.649 1.00 1.00 C ATOM 0 H THR A 11 -7.977 2.324 -13.180 1.00 1.00 H new ATOM 0 HA THR A 11 -10.503 3.696 -14.020 1.00 1.00 H new ATOM 0 HB THR A 11 -8.065 5.256 -13.317 1.00 1.00 H new ATOM 0 HG1 THR A 11 -8.495 4.658 -11.016 1.00 1.00 H new ATOM 0 HG21 THR A 11 -9.691 6.510 -11.923 1.00 1.00 H new ATOM 0 HG22 THR A 11 -10.325 6.296 -13.572 1.00 1.00 H new ATOM 0 HG23 THR A 11 -10.932 5.276 -12.246 1.00 1.00 H new ATOM 166 N GLY A 12 -7.851 3.236 -15.755 1.00 1.00 N ATOM 167 CA GLY A 12 -7.203 3.446 -17.067 1.00 1.00 C ATOM 168 C GLY A 12 -5.728 3.165 -16.874 1.00 1.00 C ATOM 169 O GLY A 12 -5.096 3.771 -16.038 1.00 1.00 O ATOM 0 H GLY A 12 -7.482 2.451 -15.219 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -7.628 2.782 -17.819 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -7.360 4.466 -17.417 1.00 1.00 H new ATOM 173 N LEU A 13 -5.227 2.246 -17.651 1.00 1.00 N ATOM 174 CA LEU A 13 -3.783 1.853 -17.578 1.00 1.00 C ATOM 175 C LEU A 13 -2.853 3.077 -17.839 1.00 1.00 C ATOM 176 O LEU A 13 -2.631 3.477 -18.964 1.00 1.00 O ATOM 177 CB LEU A 13 -3.518 0.744 -18.634 1.00 1.00 C ATOM 178 CG LEU A 13 -3.604 -0.670 -17.989 1.00 1.00 C ATOM 179 CD1 LEU A 13 -5.086 -1.044 -17.750 1.00 1.00 C ATOM 180 CD2 LEU A 13 -2.960 -1.717 -18.935 1.00 1.00 C ATOM 0 H LEU A 13 -5.767 1.737 -18.351 1.00 1.00 H new ATOM 0 HA LEU A 13 -3.563 1.480 -16.578 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.245 0.824 -19.442 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -2.532 0.886 -19.077 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.071 -0.661 -17.038 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -5.143 -2.034 -17.298 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -5.542 -0.314 -17.082 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -5.618 -1.048 -18.701 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.022 -2.705 -18.480 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -3.490 -1.722 -19.887 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -1.914 -1.460 -19.104 1.00 1.00 H new ATOM 192 N PRO A 14 -2.331 3.626 -16.770 1.00 1.00 N ATOM 193 CA PRO A 14 -1.712 4.972 -16.665 1.00 1.00 C ATOM 194 C PRO A 14 -2.303 6.048 -17.587 1.00 1.00 C ATOM 195 O PRO A 14 -3.165 6.808 -17.197 1.00 1.00 O ATOM 196 CB PRO A 14 -1.843 5.353 -15.189 1.00 1.00 C ATOM 197 CG PRO A 14 -1.527 4.006 -14.524 1.00 1.00 C ATOM 198 CD PRO A 14 -2.251 2.993 -15.430 1.00 1.00 C ATOM 0 HA PRO A 14 -0.678 4.921 -17.007 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -1.140 6.134 -14.898 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -2.841 5.714 -14.941 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -0.454 3.817 -14.485 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -1.895 3.966 -13.499 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -1.705 2.051 -15.476 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -3.246 2.767 -15.045 1.00 1.00 H new ATOM 206 N ALA A 15 -1.814 6.078 -18.796 1.00 1.00 N ATOM 207 CA ALA A 15 -2.290 7.082 -19.799 1.00 1.00 C ATOM 208 C ALA A 15 -3.293 6.568 -20.839 1.00 1.00 C ATOM 209 O ALA A 15 -3.827 7.364 -21.590 1.00 1.00 O ATOM 210 CB ALA A 15 -1.061 7.640 -20.517 1.00 1.00 C ATOM 0 H ALA A 15 -1.095 5.442 -19.139 1.00 1.00 H new ATOM 0 HA ALA A 15 -2.841 7.836 -19.237 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.375 8.377 -21.257 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -0.400 8.113 -19.791 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.531 6.828 -21.016 1.00 1.00 H new ATOM 216 N LEU A 16 -3.539 5.282 -20.880 1.00 1.00 N ATOM 217 CA LEU A 16 -4.507 4.727 -21.884 1.00 1.00 C ATOM 218 C LEU A 16 -5.745 5.603 -22.130 1.00 1.00 C ATOM 219 O LEU A 16 -6.192 5.765 -23.254 1.00 1.00 O ATOM 220 CB LEU A 16 -4.903 3.335 -21.398 1.00 1.00 C ATOM 221 CG LEU A 16 -4.001 2.269 -22.081 1.00 1.00 C ATOM 222 CD1 LEU A 16 -4.430 2.055 -23.560 1.00 1.00 C ATOM 223 CD2 LEU A 16 -2.481 2.590 -22.035 1.00 1.00 C ATOM 0 H LEU A 16 -3.113 4.590 -20.263 1.00 1.00 H new ATOM 0 HA LEU A 16 -4.013 4.694 -22.855 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -4.799 3.274 -20.315 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -5.951 3.142 -21.629 1.00 1.00 H new ATOM 0 HG LEU A 16 -4.148 1.359 -21.499 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -3.787 1.305 -24.021 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -5.465 1.715 -23.593 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -4.340 2.995 -24.105 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -1.926 1.795 -22.534 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -2.294 3.537 -22.542 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -2.156 2.663 -20.997 1.00 1.00 H new ATOM 235 N ILE A 17 -6.250 6.129 -21.048 1.00 1.00 N ATOM 236 CA ILE A 17 -7.456 7.019 -21.096 1.00 1.00 C ATOM 237 C ILE A 17 -7.287 8.132 -22.147 1.00 1.00 C ATOM 238 O ILE A 17 -8.228 8.493 -22.822 1.00 1.00 O ATOM 239 CB ILE A 17 -7.699 7.682 -19.704 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.257 6.737 -18.564 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.203 7.962 -19.543 1.00 1.00 C ATOM 242 CD1 ILE A 17 -5.759 6.951 -18.255 1.00 1.00 C ATOM 0 H ILE A 17 -5.873 5.979 -20.112 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.308 6.396 -21.367 1.00 1.00 H new ATOM 0 HB ILE A 17 -7.120 8.604 -19.651 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -7.852 6.927 -17.671 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -7.434 5.700 -18.850 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -9.385 8.426 -18.573 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -9.535 8.634 -20.335 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -9.756 7.025 -19.607 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -5.454 6.282 -17.450 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.170 6.738 -19.147 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -5.595 7.984 -17.949 1.00 1.00 H new ATOM 254 N SER A 18 -6.098 8.654 -22.268 1.00 1.00 N ATOM 255 CA SER A 18 -5.852 9.742 -23.272 1.00 1.00 C ATOM 256 C SER A 18 -5.179 9.145 -24.512 1.00 1.00 C ATOM 257 O SER A 18 -4.777 9.851 -25.411 1.00 1.00 O ATOM 258 CB SER A 18 -4.927 10.830 -22.657 1.00 1.00 C ATOM 259 OG SER A 18 -5.773 11.959 -22.468 1.00 1.00 O ATOM 0 H SER A 18 -5.284 8.379 -21.719 1.00 1.00 H new ATOM 0 HA SER A 18 -6.803 10.195 -23.551 1.00 1.00 H new ATOM 0 HB2 SER A 18 -4.496 10.496 -21.713 1.00 1.00 H new ATOM 0 HB3 SER A 18 -4.096 11.065 -23.322 1.00 1.00 H new ATOM 0 HG SER A 18 -5.255 12.694 -22.077 1.00 1.00 H new ATOM 265 N TRP A 19 -5.075 7.851 -24.538 1.00 1.00 N ATOM 266 CA TRP A 19 -4.439 7.136 -25.681 1.00 1.00 C ATOM 267 C TRP A 19 -5.530 6.580 -26.576 1.00 1.00 C ATOM 268 O TRP A 19 -5.646 7.005 -27.707 1.00 1.00 O ATOM 269 CB TRP A 19 -3.531 5.981 -25.129 1.00 1.00 C ATOM 270 CG TRP A 19 -2.204 5.777 -25.909 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.950 5.684 -25.343 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.984 5.634 -27.264 1.00 1.00 C ATOM 273 NE1 TRP A 19 -0.001 5.496 -26.232 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.598 5.464 -27.396 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.782 5.623 -28.408 1.00 1.00 C ATOM 276 CZ2 TRP A 19 -0.027 5.288 -28.655 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -2.212 5.446 -29.664 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.837 5.279 -29.787 1.00 1.00 C ATOM 0 H TRP A 19 -5.413 7.239 -23.795 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.817 7.819 -26.260 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.296 6.188 -24.085 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -4.097 5.050 -25.150 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.767 5.758 -24.281 1.00 1.00 H new ATOM 0 HE1 TRP A 19 0.998 5.395 -26.052 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.850 5.753 -28.318 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.041 5.159 -28.752 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -2.838 5.438 -30.544 1.00 1.00 H new ATOM 0 HH2 TRP A 19 -0.396 5.142 -30.763 1.00 1.00 H new ATOM 289 N ILE A 20 -6.321 5.667 -26.075 1.00 1.00 N ATOM 290 CA ILE A 20 -7.385 5.112 -26.946 1.00 1.00 C ATOM 291 C ILE A 20 -8.670 5.915 -26.814 1.00 1.00 C ATOM 292 O ILE A 20 -9.291 6.214 -27.809 1.00 1.00 O ATOM 293 CB ILE A 20 -7.606 3.608 -26.554 1.00 1.00 C ATOM 294 CG1 ILE A 20 -7.138 2.713 -27.737 1.00 1.00 C ATOM 295 CG2 ILE A 20 -9.109 3.335 -26.295 1.00 1.00 C ATOM 296 CD1 ILE A 20 -7.081 1.230 -27.312 1.00 1.00 C ATOM 0 H ILE A 20 -6.276 5.293 -25.127 1.00 1.00 H new ATOM 0 HA ILE A 20 -7.082 5.175 -27.991 1.00 1.00 H new ATOM 0 HB ILE A 20 -7.039 3.387 -25.650 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -7.820 2.829 -28.579 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -6.154 3.037 -28.077 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -9.247 2.288 -26.024 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -9.459 3.970 -25.481 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -9.679 3.555 -27.197 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -6.751 0.622 -28.155 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -6.380 1.115 -26.486 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -8.072 0.904 -26.995 1.00 1.00 H new ATOM 308 N LYS A 21 -9.062 6.262 -25.618 1.00 1.00 N ATOM 309 CA LYS A 21 -10.325 7.036 -25.494 1.00 1.00 C ATOM 310 C LYS A 21 -10.147 8.353 -26.237 1.00 1.00 C ATOM 311 O LYS A 21 -11.116 8.940 -26.682 1.00 1.00 O ATOM 312 CB LYS A 21 -10.611 7.227 -23.984 1.00 1.00 C ATOM 313 CG LYS A 21 -11.665 6.173 -23.562 1.00 1.00 C ATOM 314 CD LYS A 21 -11.937 6.249 -22.020 1.00 1.00 C ATOM 315 CE LYS A 21 -13.307 6.930 -21.736 1.00 1.00 C ATOM 316 NZ LYS A 21 -13.729 6.715 -20.312 1.00 1.00 N ATOM 0 H LYS A 21 -8.577 6.050 -24.746 1.00 1.00 H new ATOM 0 HA LYS A 21 -11.180 6.524 -25.936 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.696 7.105 -23.404 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.980 8.234 -23.790 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.593 6.340 -24.109 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -11.315 5.175 -23.826 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -11.929 5.246 -21.594 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -11.139 6.809 -21.532 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -13.236 7.998 -21.941 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -14.064 6.527 -22.408 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -14.645 7.179 -20.148 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -13.819 5.696 -20.127 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -13.016 7.122 -19.673 1.00 1.00 H new ATOM 330 N ARG A 22 -8.909 8.762 -26.365 1.00 1.00 N ATOM 331 CA ARG A 22 -8.636 10.035 -27.080 1.00 1.00 C ATOM 332 C ARG A 22 -8.946 9.848 -28.572 1.00 1.00 C ATOM 333 O ARG A 22 -9.551 10.709 -29.175 1.00 1.00 O ATOM 334 CB ARG A 22 -7.151 10.399 -26.844 1.00 1.00 C ATOM 335 CG ARG A 22 -6.804 11.743 -27.555 1.00 1.00 C ATOM 336 CD ARG A 22 -5.717 12.546 -26.779 1.00 1.00 C ATOM 337 NE ARG A 22 -4.493 12.655 -27.645 1.00 1.00 N ATOM 338 CZ ARG A 22 -3.328 12.283 -27.200 1.00 1.00 C ATOM 339 NH1 ARG A 22 -3.183 11.053 -26.836 1.00 1.00 N ATOM 340 NH2 ARG A 22 -2.374 13.162 -27.140 1.00 1.00 N ATOM 0 H ARG A 22 -8.088 8.273 -26.008 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.263 10.847 -26.711 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -6.956 10.484 -25.775 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.510 9.603 -27.223 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -6.452 11.539 -28.566 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -7.706 12.348 -27.648 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -6.090 13.538 -26.524 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -5.474 12.046 -25.842 1.00 1.00 H new ATOM 0 HE ARG A 22 -4.577 13.025 -28.592 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -3.968 10.406 -26.902 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -2.283 10.728 -26.483 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -2.546 14.122 -27.438 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -1.453 12.892 -26.794 1.00 1.00 H new ATOM 354 N LYS A 23 -8.536 8.735 -29.122 1.00 1.00 N ATOM 355 CA LYS A 23 -8.799 8.479 -30.580 1.00 1.00 C ATOM 356 C LYS A 23 -10.119 7.745 -30.806 1.00 1.00 C ATOM 357 O LYS A 23 -10.600 7.696 -31.921 1.00 1.00 O ATOM 358 CB LYS A 23 -7.637 7.640 -31.200 1.00 1.00 C ATOM 359 CG LYS A 23 -7.344 6.381 -30.358 1.00 1.00 C ATOM 360 CD LYS A 23 -6.305 5.458 -31.056 1.00 1.00 C ATOM 361 CE LYS A 23 -7.014 4.315 -31.839 1.00 1.00 C ATOM 362 NZ LYS A 23 -6.688 4.390 -33.305 1.00 1.00 N ATOM 0 H LYS A 23 -8.034 7.994 -28.634 1.00 1.00 H new ATOM 0 HA LYS A 23 -8.862 9.452 -31.067 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -7.899 7.347 -32.217 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -6.738 8.253 -31.266 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -6.969 6.676 -29.378 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -8.269 5.829 -30.192 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.692 6.046 -31.739 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.633 5.031 -30.311 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.703 3.349 -31.442 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -8.092 4.386 -31.698 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -7.171 3.619 -33.808 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -7.007 5.304 -33.685 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.660 4.299 -33.437 1.00 1.00 H new ATOM 376 N ARG A 24 -10.680 7.181 -29.764 1.00 1.00 N ATOM 377 CA ARG A 24 -11.976 6.460 -29.950 1.00 1.00 C ATOM 378 C ARG A 24 -13.128 7.433 -29.707 1.00 1.00 C ATOM 379 O ARG A 24 -14.201 7.219 -30.238 1.00 1.00 O ATOM 380 CB ARG A 24 -12.081 5.272 -28.952 1.00 1.00 C ATOM 381 CG ARG A 24 -13.044 4.201 -29.561 1.00 1.00 C ATOM 382 CD ARG A 24 -13.832 3.461 -28.453 1.00 1.00 C ATOM 383 NE ARG A 24 -15.101 2.940 -29.061 1.00 1.00 N ATOM 384 CZ ARG A 24 -16.250 3.281 -28.564 1.00 1.00 C ATOM 385 NH1 ARG A 24 -16.697 4.466 -28.855 1.00 1.00 N ATOM 386 NH2 ARG A 24 -16.872 2.423 -27.810 1.00 1.00 N ATOM 0 H ARG A 24 -10.307 7.187 -28.815 1.00 1.00 H new ATOM 0 HA ARG A 24 -12.026 6.069 -30.966 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.097 4.839 -28.773 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.458 5.617 -27.989 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -13.741 4.683 -30.246 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -12.469 3.482 -30.144 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -13.240 2.642 -28.045 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -14.054 4.136 -27.626 1.00 1.00 H new ATOM 0 HE ARG A 24 -15.060 2.316 -29.867 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -16.149 5.085 -29.452 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -17.596 4.777 -28.486 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -16.455 1.511 -27.624 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -17.777 2.662 -27.405 1.00 1.00 H new ATOM 400 N GLN A 25 -12.900 8.455 -28.915 1.00 1.00 N ATOM 401 CA GLN A 25 -13.995 9.445 -28.654 1.00 1.00 C ATOM 402 C GLN A 25 -13.782 10.706 -29.509 1.00 1.00 C ATOM 403 O GLN A 25 -14.745 11.372 -29.826 1.00 1.00 O ATOM 404 CB GLN A 25 -14.009 9.825 -27.167 1.00 1.00 C ATOM 405 CG GLN A 25 -14.261 8.546 -26.310 1.00 1.00 C ATOM 406 CD GLN A 25 -13.813 8.762 -24.865 1.00 1.00 C ATOM 407 OE1 GLN A 25 -14.400 8.261 -23.927 1.00 1.00 O ATOM 408 NE2 GLN A 25 -12.773 9.498 -24.619 1.00 1.00 N ATOM 0 H GLN A 25 -12.016 8.645 -28.444 1.00 1.00 H new ATOM 0 HA GLN A 25 -14.951 8.993 -28.920 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -13.060 10.282 -26.888 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -14.787 10.564 -26.976 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -15.321 8.291 -26.332 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -13.721 7.703 -26.740 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -12.261 9.931 -25.388 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -12.467 9.644 -23.657 1.00 1.00 H new ATOM 417 N GLN A 26 -12.556 11.015 -29.862 1.00 1.00 N ATOM 418 CA GLN A 26 -12.312 12.233 -30.700 1.00 1.00 C ATOM 419 C GLN A 26 -11.854 11.733 -32.078 1.00 1.00 C ATOM 420 O GLN A 26 -10.707 11.399 -32.297 1.00 1.00 O ATOM 421 CB GLN A 26 -11.209 13.113 -30.052 1.00 1.00 C ATOM 422 CG GLN A 26 -11.183 14.516 -30.718 1.00 1.00 C ATOM 423 CD GLN A 26 -10.582 15.543 -29.753 1.00 1.00 C ATOM 424 OE1 GLN A 26 -11.286 16.256 -29.072 1.00 1.00 O ATOM 425 NE2 GLN A 26 -9.294 15.668 -29.651 1.00 1.00 N ATOM 0 H GLN A 26 -11.723 10.484 -29.610 1.00 1.00 H new ATOM 0 HA GLN A 26 -13.212 12.842 -30.784 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -11.395 13.213 -28.983 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -10.237 12.632 -30.163 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -10.597 14.481 -31.636 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -12.194 14.814 -30.996 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -8.678 15.080 -30.213 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -8.897 16.354 -29.009 1.00 1.00 H new HETATM 434 N NH2 A 27 -12.722 11.662 -33.039 1.00 1.00 N TER 437 NH2 A 27