USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 240 hydrogens (7 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0784) USER MOD Single : A 10 THR OG1 : rot -75:sc= 0.919 USER MOD Single : A 11 THR OG1 : rot -84:sc= 0.125 USER MOD Single : A 18 SER OG : rot 76:sc= 1.26 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00941) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.290 7.912 10.255 1.00 2.35 N ATOM 2 CA GLY A 1 -13.600 8.389 9.024 1.00 1.58 C ATOM 3 C GLY A 1 -13.624 7.360 7.912 1.00 1.16 C ATOM 4 O GLY A 1 -12.577 7.018 7.352 1.00 1.12 O ATOM 0 H1 GLY A 1 -14.246 8.651 10.986 1.00 2.35 H new ATOM 0 H2 GLY A 1 -15.284 7.700 10.036 1.00 2.35 H new ATOM 0 H3 GLY A 1 -13.822 7.052 10.604 1.00 2.35 H new ATOM 0 HA2 GLY A 1 -14.076 9.306 8.677 1.00 1.58 H new ATOM 0 HA3 GLY A 1 -12.566 8.637 9.263 1.00 1.58 H new ATOM 10 N ILE A 2 -14.833 6.880 7.580 1.00 1.20 N ATOM 11 CA ILE A 2 -15.030 5.868 6.523 1.00 1.08 C ATOM 12 C ILE A 2 -14.648 6.428 5.142 1.00 1.43 C ATOM 13 O ILE A 2 -14.024 5.730 4.339 1.00 2.45 O ATOM 14 CB ILE A 2 -16.500 5.334 6.473 1.00 1.15 C ATOM 15 CG1 ILE A 2 -17.107 5.202 7.879 1.00 1.40 C ATOM 16 CG2 ILE A 2 -16.564 3.981 5.766 1.00 1.45 C ATOM 17 CD1 ILE A 2 -17.926 6.402 8.304 1.00 1.69 C ATOM 0 H ILE A 2 -15.698 7.178 8.032 1.00 1.20 H new ATOM 0 HA ILE A 2 -14.374 5.035 6.775 1.00 1.08 H new ATOM 0 HB ILE A 2 -17.083 6.065 5.912 1.00 1.15 H new ATOM 0 HG12 ILE A 2 -17.737 4.313 7.911 1.00 1.40 H new ATOM 0 HG13 ILE A 2 -16.303 5.049 8.599 1.00 1.40 H new ATOM 0 HG21 ILE A 2 -17.596 3.631 5.744 1.00 1.45 H new ATOM 0 HG22 ILE A 2 -16.194 4.086 4.746 1.00 1.45 H new ATOM 0 HG23 ILE A 2 -15.947 3.260 6.303 1.00 1.45 H new ATOM 0 HD11 ILE A 2 -18.322 6.236 9.306 1.00 1.69 H new ATOM 0 HD12 ILE A 2 -17.295 7.291 8.306 1.00 1.69 H new ATOM 0 HD13 ILE A 2 -18.752 6.544 7.607 1.00 1.69 H new ATOM 29 N GLY A 3 -15.015 7.697 4.893 1.00 1.01 N ATOM 30 CA GLY A 3 -14.712 8.354 3.619 1.00 1.23 C ATOM 31 C GLY A 3 -13.229 8.652 3.434 1.00 0.93 C ATOM 32 O GLY A 3 -12.717 8.591 2.310 1.00 1.16 O ATOM 0 H GLY A 3 -15.520 8.283 5.558 1.00 1.01 H new ATOM 0 HA2 GLY A 3 -15.053 7.720 2.801 1.00 1.23 H new ATOM 0 HA3 GLY A 3 -15.274 9.286 3.556 1.00 1.23 H new ATOM 36 N ALA A 4 -12.541 8.963 4.546 1.00 0.96 N ATOM 37 CA ALA A 4 -11.106 9.268 4.528 1.00 0.91 C ATOM 38 C ALA A 4 -10.269 8.004 4.299 1.00 0.91 C ATOM 39 O ALA A 4 -9.394 7.985 3.426 1.00 1.37 O ATOM 40 CB ALA A 4 -10.694 9.959 5.823 1.00 1.32 C ATOM 0 H ALA A 4 -12.963 9.009 5.474 1.00 0.96 H new ATOM 0 HA ALA A 4 -10.917 9.945 3.695 1.00 0.91 H new ATOM 0 HB1 ALA A 4 -9.627 10.179 5.795 1.00 1.32 H new ATOM 0 HB2 ALA A 4 -11.253 10.888 5.933 1.00 1.32 H new ATOM 0 HB3 ALA A 4 -10.907 9.305 6.668 1.00 1.32 H new ATOM 46 N VAL A 5 -10.566 6.939 5.069 1.00 0.84 N ATOM 47 CA VAL A 5 -9.849 5.654 4.949 1.00 0.86 C ATOM 48 C VAL A 5 -10.144 4.996 3.587 1.00 0.72 C ATOM 49 O VAL A 5 -9.304 4.270 3.051 1.00 0.86 O ATOM 50 CB VAL A 5 -10.206 4.668 6.112 1.00 1.06 C ATOM 51 CG1 VAL A 5 -9.338 3.410 6.073 1.00 1.28 C ATOM 52 CG2 VAL A 5 -10.062 5.342 7.473 1.00 1.11 C ATOM 0 H VAL A 5 -11.297 6.943 5.780 1.00 0.84 H new ATOM 0 HA VAL A 5 -8.784 5.873 5.019 1.00 0.86 H new ATOM 0 HB VAL A 5 -11.246 4.377 5.967 1.00 1.06 H new ATOM 0 HG11 VAL A 5 -9.616 2.751 6.895 1.00 1.28 H new ATOM 0 HG12 VAL A 5 -9.490 2.892 5.126 1.00 1.28 H new ATOM 0 HG13 VAL A 5 -8.289 3.689 6.170 1.00 1.28 H new ATOM 0 HG21 VAL A 5 -10.317 4.632 8.260 1.00 1.11 H new ATOM 0 HG22 VAL A 5 -9.033 5.677 7.606 1.00 1.11 H new ATOM 0 HG23 VAL A 5 -10.733 6.199 7.527 1.00 1.11 H new ATOM 62 N LEU A 6 -11.332 5.283 3.031 1.00 0.63 N ATOM 63 CA LEU A 6 -11.747 4.737 1.732 1.00 0.66 C ATOM 64 C LEU A 6 -11.040 5.457 0.576 1.00 0.68 C ATOM 65 O LEU A 6 -10.630 4.818 -0.396 1.00 1.05 O ATOM 66 CB LEU A 6 -13.273 4.849 1.573 1.00 0.80 C ATOM 67 CG LEU A 6 -13.922 3.895 0.556 1.00 0.91 C ATOM 68 CD1 LEU A 6 -14.106 2.501 1.148 1.00 1.08 C ATOM 69 CD2 LEU A 6 -15.259 4.453 0.089 1.00 1.13 C ATOM 0 H LEU A 6 -12.024 5.894 3.465 1.00 0.63 H new ATOM 0 HA LEU A 6 -11.461 3.686 1.700 1.00 0.66 H new ATOM 0 HB2 LEU A 6 -13.732 4.676 2.546 1.00 0.80 H new ATOM 0 HB3 LEU A 6 -13.513 5.872 1.284 1.00 0.80 H new ATOM 0 HG LEU A 6 -13.255 3.810 -0.302 1.00 0.91 H new ATOM 0 HD11 LEU A 6 -14.567 1.849 0.406 1.00 1.08 H new ATOM 0 HD12 LEU A 6 -13.135 2.096 1.434 1.00 1.08 H new ATOM 0 HD13 LEU A 6 -14.748 2.561 2.027 1.00 1.08 H new ATOM 0 HD21 LEU A 6 -15.708 3.768 -0.631 1.00 1.13 H new ATOM 0 HD22 LEU A 6 -15.924 4.567 0.945 1.00 1.13 H new ATOM 0 HD23 LEU A 6 -15.104 5.424 -0.382 1.00 1.13 H new ATOM 81 N LYS A 7 -10.886 6.786 0.703 1.00 0.57 N ATOM 82 CA LYS A 7 -10.228 7.603 -0.331 1.00 0.64 C ATOM 83 C LYS A 7 -8.704 7.423 -0.330 1.00 0.66 C ATOM 84 O LYS A 7 -8.050 7.677 -1.345 1.00 0.74 O ATOM 85 CB LYS A 7 -10.579 9.083 -0.156 1.00 0.73 C ATOM 86 CG LYS A 7 -11.998 9.429 -0.583 1.00 1.05 C ATOM 87 CD LYS A 7 -12.174 10.928 -0.781 1.00 1.19 C ATOM 88 CE LYS A 7 -13.574 11.273 -1.272 1.00 1.59 C ATOM 89 NZ LYS A 7 -13.824 10.784 -2.660 1.00 1.52 N1+ ATOM 0 H LYS A 7 -11.208 7.317 1.512 1.00 0.57 H new ATOM 0 HA LYS A 7 -10.602 7.256 -1.294 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -10.447 9.358 0.891 1.00 0.73 H new ATOM 0 HB3 LYS A 7 -9.878 9.685 -0.734 1.00 0.73 H new ATOM 0 HG2 LYS A 7 -12.237 8.908 -1.510 1.00 1.05 H new ATOM 0 HG3 LYS A 7 -12.702 9.076 0.171 1.00 1.05 H new ATOM 0 HD2 LYS A 7 -11.981 11.444 0.160 1.00 1.19 H new ATOM 0 HD3 LYS A 7 -11.438 11.289 -1.499 1.00 1.19 H new ATOM 0 HE2 LYS A 7 -14.311 10.837 -0.597 1.00 1.59 H new ATOM 0 HE3 LYS A 7 -13.712 12.354 -1.240 1.00 1.59 H new ATOM 0 HZ1 LYS A 7 -14.725 11.170 -3.007 1.00 1.52 H new ATOM 0 HZ2 LYS A 7 -13.051 11.096 -3.282 1.00 1.52 H new ATOM 0 HZ3 LYS A 7 -13.870 9.745 -2.659 1.00 1.52 H new ATOM 103 N VAL A 8 -8.149 6.988 0.813 1.00 0.65 N ATOM 104 CA VAL A 8 -6.700 6.748 0.937 1.00 0.75 C ATOM 105 C VAL A 8 -6.374 5.281 0.586 1.00 0.73 C ATOM 106 O VAL A 8 -5.236 4.963 0.227 1.00 1.09 O ATOM 107 CB VAL A 8 -6.167 7.100 2.367 1.00 0.88 C ATOM 108 CG1 VAL A 8 -4.652 6.915 2.476 1.00 0.99 C ATOM 109 CG2 VAL A 8 -6.529 8.532 2.749 1.00 0.86 C ATOM 0 H VAL A 8 -8.679 6.795 1.663 1.00 0.65 H new ATOM 0 HA VAL A 8 -6.194 7.408 0.232 1.00 0.75 H new ATOM 0 HB VAL A 8 -6.649 6.408 3.058 1.00 0.88 H new ATOM 0 HG11 VAL A 8 -4.326 7.170 3.484 1.00 0.99 H new ATOM 0 HG12 VAL A 8 -4.396 5.877 2.264 1.00 0.99 H new ATOM 0 HG13 VAL A 8 -4.153 7.566 1.758 1.00 0.99 H new ATOM 0 HG21 VAL A 8 -6.147 8.750 3.746 1.00 0.86 H new ATOM 0 HG22 VAL A 8 -6.086 9.223 2.032 1.00 0.86 H new ATOM 0 HG23 VAL A 8 -7.613 8.647 2.742 1.00 0.86 H new ATOM 119 N LEU A 9 -7.385 4.404 0.686 1.00 0.61 N ATOM 120 CA LEU A 9 -7.221 2.978 0.378 1.00 0.66 C ATOM 121 C LEU A 9 -7.596 2.653 -1.076 1.00 0.63 C ATOM 122 O LEU A 9 -7.313 1.551 -1.557 1.00 0.80 O ATOM 123 CB LEU A 9 -8.070 2.133 1.340 1.00 0.82 C ATOM 124 CG LEU A 9 -7.315 1.484 2.515 1.00 0.99 C ATOM 125 CD1 LEU A 9 -6.879 2.523 3.547 1.00 1.17 C ATOM 126 CD2 LEU A 9 -8.184 0.422 3.172 1.00 1.19 C ATOM 0 H LEU A 9 -8.328 4.661 0.979 1.00 0.61 H new ATOM 0 HA LEU A 9 -6.166 2.734 0.506 1.00 0.66 H new ATOM 0 HB2 LEU A 9 -8.860 2.765 1.746 1.00 0.82 H new ATOM 0 HB3 LEU A 9 -8.556 1.344 0.766 1.00 0.82 H new ATOM 0 HG LEU A 9 -6.415 1.016 2.116 1.00 0.99 H new ATOM 0 HD11 LEU A 9 -6.350 2.028 4.361 1.00 1.17 H new ATOM 0 HD12 LEU A 9 -6.219 3.250 3.074 1.00 1.17 H new ATOM 0 HD13 LEU A 9 -7.757 3.033 3.943 1.00 1.17 H new ATOM 0 HD21 LEU A 9 -7.641 -0.031 4.001 1.00 1.19 H new ATOM 0 HD22 LEU A 9 -9.100 0.881 3.545 1.00 1.19 H new ATOM 0 HD23 LEU A 9 -8.435 -0.346 2.441 1.00 1.19 H new ATOM 138 N THR A 10 -8.224 3.616 -1.769 1.00 0.58 N ATOM 139 CA THR A 10 -8.635 3.433 -3.169 1.00 0.70 C ATOM 140 C THR A 10 -7.545 3.871 -4.153 1.00 0.70 C ATOM 141 O THR A 10 -7.454 3.329 -5.258 1.00 0.88 O ATOM 142 CB THR A 10 -9.932 4.204 -3.496 1.00 0.82 C ATOM 143 OG1 THR A 10 -9.905 5.504 -2.893 1.00 0.97 O ATOM 144 CG2 THR A 10 -11.159 3.437 -3.022 1.00 1.05 C ATOM 0 H THR A 10 -8.458 4.530 -1.382 1.00 0.58 H new ATOM 0 HA THR A 10 -8.812 2.364 -3.284 1.00 0.70 H new ATOM 0 HB THR A 10 -9.993 4.314 -4.579 1.00 0.82 H new ATOM 0 HG1 THR A 10 -10.061 5.421 -1.929 1.00 0.97 H new ATOM 0 HG21 THR A 10 -12.058 4.003 -3.265 1.00 1.05 H new ATOM 0 HG22 THR A 10 -11.196 2.467 -3.518 1.00 1.05 H new ATOM 0 HG23 THR A 10 -11.103 3.291 -1.943 1.00 1.05 H new ATOM 152 N THR A 11 -6.726 4.851 -3.746 1.00 0.59 N ATOM 153 CA THR A 11 -5.642 5.370 -4.590 1.00 0.70 C ATOM 154 C THR A 11 -4.331 4.617 -4.355 1.00 0.80 C ATOM 155 O THR A 11 -3.657 4.225 -5.313 1.00 1.51 O ATOM 156 CB THR A 11 -5.405 6.879 -4.355 1.00 0.65 C ATOM 157 OG1 THR A 11 -5.369 7.162 -2.951 1.00 0.51 O ATOM 158 CG2 THR A 11 -6.490 7.717 -5.021 1.00 0.76 C ATOM 0 H THR A 11 -6.795 5.301 -2.833 1.00 0.59 H new ATOM 0 HA THR A 11 -5.961 5.217 -5.621 1.00 0.70 H new ATOM 0 HB THR A 11 -4.446 7.141 -4.801 1.00 0.65 H new ATOM 0 HG1 THR A 11 -6.283 7.279 -2.617 1.00 0.51 H new ATOM 0 HG21 THR A 11 -6.297 8.774 -4.838 1.00 0.76 H new ATOM 0 HG22 THR A 11 -6.488 7.528 -6.094 1.00 0.76 H new ATOM 0 HG23 THR A 11 -7.462 7.449 -4.607 1.00 0.76 H new ATOM 166 N GLY A 12 -3.981 4.421 -3.078 1.00 0.88 N ATOM 167 CA GLY A 12 -2.757 3.717 -2.727 1.00 0.94 C ATOM 168 C GLY A 12 -3.007 2.273 -2.342 1.00 0.89 C ATOM 169 O GLY A 12 -3.368 1.985 -1.197 1.00 0.98 O ATOM 0 H GLY A 12 -4.529 4.741 -2.280 1.00 0.88 H new ATOM 0 HA2 GLY A 12 -2.068 3.750 -3.571 1.00 0.94 H new ATOM 0 HA3 GLY A 12 -2.271 4.232 -1.898 1.00 0.94 H new ATOM 173 N LEU A 13 -2.815 1.368 -3.307 1.00 0.80 N ATOM 174 CA LEU A 13 -3.014 -0.065 -3.086 1.00 0.75 C ATOM 175 C LEU A 13 -1.758 -0.880 -3.466 1.00 0.67 C ATOM 176 O LEU A 13 -1.333 -1.721 -2.668 1.00 0.63 O ATOM 177 CB LEU A 13 -4.240 -0.573 -3.865 1.00 0.84 C ATOM 178 CG LEU A 13 -5.122 -1.596 -3.132 1.00 0.93 C ATOM 179 CD1 LEU A 13 -6.534 -1.575 -3.696 1.00 1.50 C ATOM 180 CD2 LEU A 13 -4.535 -3.000 -3.240 1.00 1.20 C ATOM 0 H LEU A 13 -2.520 1.606 -4.254 1.00 0.80 H new ATOM 0 HA LEU A 13 -3.194 -0.208 -2.021 1.00 0.75 H new ATOM 0 HB2 LEU A 13 -4.857 0.284 -4.133 1.00 0.84 H new ATOM 0 HB3 LEU A 13 -3.895 -1.021 -4.797 1.00 0.84 H new ATOM 0 HG LEU A 13 -5.157 -1.320 -2.078 1.00 0.93 H new ATOM 0 HD11 LEU A 13 -7.148 -2.304 -3.168 1.00 1.50 H new ATOM 0 HD12 LEU A 13 -6.962 -0.581 -3.569 1.00 1.50 H new ATOM 0 HD13 LEU A 13 -6.506 -1.825 -4.757 1.00 1.50 H new ATOM 0 HD21 LEU A 13 -5.178 -3.705 -2.713 1.00 1.20 H new ATOM 0 HD22 LEU A 13 -4.467 -3.286 -4.290 1.00 1.20 H new ATOM 0 HD23 LEU A 13 -3.540 -3.014 -2.795 1.00 1.20 H new ATOM 192 N PRO A 14 -1.130 -0.668 -4.677 1.00 0.71 N ATOM 193 CA PRO A 14 0.077 -1.419 -5.086 1.00 0.73 C ATOM 194 C PRO A 14 1.368 -0.896 -4.437 1.00 0.75 C ATOM 195 O PRO A 14 2.436 -1.498 -4.596 1.00 0.92 O ATOM 196 CB PRO A 14 0.136 -1.220 -6.614 1.00 0.85 C ATOM 197 CG PRO A 14 -1.098 -0.459 -6.986 1.00 0.91 C ATOM 198 CD PRO A 14 -1.517 0.277 -5.749 1.00 0.81 C ATOM 0 HA PRO A 14 0.010 -2.461 -4.774 1.00 0.73 H new ATOM 0 HB2 PRO A 14 1.033 -0.671 -6.900 1.00 0.85 H new ATOM 0 HB3 PRO A 14 0.172 -2.179 -7.130 1.00 0.85 H new ATOM 0 HG2 PRO A 14 -0.898 0.234 -7.803 1.00 0.91 H new ATOM 0 HG3 PRO A 14 -1.885 -1.133 -7.325 1.00 0.91 H new ATOM 0 HD2 PRO A 14 -1.005 1.235 -5.652 1.00 0.81 H new ATOM 0 HD3 PRO A 14 -2.587 0.485 -5.742 1.00 0.81 H new ATOM 206 N ALA A 15 1.254 0.220 -3.696 1.00 0.67 N ATOM 207 CA ALA A 15 2.399 0.843 -3.017 1.00 0.73 C ATOM 208 C ALA A 15 2.859 0.026 -1.806 1.00 0.73 C ATOM 209 O ALA A 15 4.062 -0.103 -1.560 1.00 0.88 O ATOM 210 CB ALA A 15 2.047 2.262 -2.592 1.00 0.80 C ATOM 0 H ALA A 15 0.372 0.711 -3.553 1.00 0.67 H new ATOM 0 HA ALA A 15 3.227 0.873 -3.726 1.00 0.73 H new ATOM 0 HB1 ALA A 15 2.902 2.714 -2.090 1.00 0.80 H new ATOM 0 HB2 ALA A 15 1.789 2.852 -3.472 1.00 0.80 H new ATOM 0 HB3 ALA A 15 1.197 2.237 -1.910 1.00 0.80 H new ATOM 216 N LEU A 16 1.891 -0.536 -1.066 1.00 0.64 N ATOM 217 CA LEU A 16 2.179 -1.356 0.118 1.00 0.67 C ATOM 218 C LEU A 16 2.751 -2.721 -0.286 1.00 0.63 C ATOM 219 O LEU A 16 3.630 -3.260 0.395 1.00 0.76 O ATOM 220 CB LEU A 16 0.905 -1.541 0.954 1.00 0.75 C ATOM 221 CG LEU A 16 1.124 -1.740 2.460 1.00 0.96 C ATOM 222 CD1 LEU A 16 1.173 -0.400 3.185 1.00 1.20 C ATOM 223 CD2 LEU A 16 0.030 -2.622 3.043 1.00 1.23 C ATOM 0 H LEU A 16 0.897 -0.436 -1.270 1.00 0.64 H new ATOM 0 HA LEU A 16 2.927 -0.839 0.719 1.00 0.67 H new ATOM 0 HB2 LEU A 16 0.267 -0.669 0.810 1.00 0.75 H new ATOM 0 HB3 LEU A 16 0.360 -2.402 0.567 1.00 0.75 H new ATOM 0 HG LEU A 16 2.084 -2.236 2.602 1.00 0.96 H new ATOM 0 HD11 LEU A 16 1.329 -0.568 4.251 1.00 1.20 H new ATOM 0 HD12 LEU A 16 1.993 0.199 2.788 1.00 1.20 H new ATOM 0 HD13 LEU A 16 0.232 0.129 3.035 1.00 1.20 H new ATOM 0 HD21 LEU A 16 0.200 -2.754 4.112 1.00 1.23 H new ATOM 0 HD22 LEU A 16 -0.940 -2.151 2.885 1.00 1.23 H new ATOM 0 HD23 LEU A 16 0.046 -3.594 2.551 1.00 1.23 H new ATOM 235 N ILE A 17 2.254 -3.254 -1.417 1.00 0.53 N ATOM 236 CA ILE A 17 2.704 -4.549 -1.957 1.00 0.52 C ATOM 237 C ILE A 17 4.134 -4.422 -2.518 1.00 0.53 C ATOM 238 O ILE A 17 4.947 -5.344 -2.385 1.00 0.63 O ATOM 239 CB ILE A 17 1.745 -5.087 -3.077 1.00 0.54 C ATOM 240 CG1 ILE A 17 0.239 -4.854 -2.742 1.00 0.60 C ATOM 241 CG2 ILE A 17 2.005 -6.573 -3.366 1.00 0.58 C ATOM 242 CD1 ILE A 17 -0.251 -5.425 -1.410 1.00 0.64 C ATOM 0 H ILE A 17 1.533 -2.802 -1.979 1.00 0.53 H new ATOM 0 HA ILE A 17 2.691 -5.264 -1.135 1.00 0.52 H new ATOM 0 HB ILE A 17 1.969 -4.511 -3.975 1.00 0.54 H new ATOM 0 HG12 ILE A 17 0.049 -3.781 -2.746 1.00 0.60 H new ATOM 0 HG13 ILE A 17 -0.361 -5.287 -3.542 1.00 0.60 H new ATOM 0 HG21 ILE A 17 1.325 -6.916 -4.146 1.00 0.58 H new ATOM 0 HG22 ILE A 17 3.035 -6.704 -3.698 1.00 0.58 H new ATOM 0 HG23 ILE A 17 1.840 -7.154 -2.459 1.00 0.58 H new ATOM 0 HD11 ILE A 17 -1.311 -5.202 -1.286 1.00 0.64 H new ATOM 0 HD12 ILE A 17 -0.104 -6.505 -1.401 1.00 0.64 H new ATOM 0 HD13 ILE A 17 0.312 -4.976 -0.592 1.00 0.64 H new ATOM 254 N SER A 18 4.423 -3.259 -3.130 1.00 0.53 N ATOM 255 CA SER A 18 5.745 -2.972 -3.703 1.00 0.60 C ATOM 256 C SER A 18 6.777 -2.672 -2.607 1.00 0.59 C ATOM 257 O SER A 18 7.969 -2.946 -2.780 1.00 0.88 O ATOM 258 CB SER A 18 5.659 -1.791 -4.672 1.00 0.73 C ATOM 259 OG SER A 18 4.800 -2.083 -5.760 1.00 0.80 O ATOM 0 H SER A 18 3.751 -2.499 -3.239 1.00 0.53 H new ATOM 0 HA SER A 18 6.071 -3.860 -4.244 1.00 0.60 H new ATOM 0 HB2 SER A 18 5.295 -0.910 -4.144 1.00 0.73 H new ATOM 0 HB3 SER A 18 6.654 -1.550 -5.045 1.00 0.73 H new ATOM 0 HG SER A 18 3.867 -2.028 -5.464 1.00 0.80 H new ATOM 265 N TRP A 19 6.301 -2.112 -1.479 1.00 0.49 N ATOM 266 CA TRP A 19 7.163 -1.784 -0.334 1.00 0.54 C ATOM 267 C TRP A 19 7.542 -3.043 0.453 1.00 0.50 C ATOM 268 O TRP A 19 8.672 -3.159 0.939 1.00 0.59 O ATOM 269 CB TRP A 19 6.474 -0.778 0.590 1.00 0.68 C ATOM 270 CG TRP A 19 6.885 0.644 0.335 1.00 0.62 C ATOM 271 CD1 TRP A 19 6.289 1.533 -0.514 1.00 0.96 C ATOM 272 CD2 TRP A 19 7.983 1.350 0.923 1.00 0.63 C ATOM 273 NE1 TRP A 19 6.950 2.743 -0.485 1.00 1.09 N ATOM 274 CE2 TRP A 19 7.999 2.670 0.396 1.00 0.90 C ATOM 275 CE3 TRP A 19 8.989 1.024 1.863 1.00 0.84 C ATOM 276 CZ2 TRP A 19 8.939 3.658 0.748 1.00 1.16 C ATOM 277 CZ3 TRP A 19 9.932 1.979 2.220 1.00 1.15 C ATOM 278 CH2 TRP A 19 9.917 3.298 1.672 1.00 1.24 C ATOM 0 H TRP A 19 5.318 -1.877 -1.339 1.00 0.49 H new ATOM 0 HA TRP A 19 8.076 -1.336 -0.726 1.00 0.54 H new ATOM 0 HB2 TRP A 19 5.394 -0.864 0.468 1.00 0.68 H new ATOM 0 HB3 TRP A 19 6.699 -1.033 1.625 1.00 0.68 H new ATOM 0 HD1 TRP A 19 5.423 1.319 -1.122 1.00 0.96 H new ATOM 0 HE1 TRP A 19 6.698 3.565 -1.034 1.00 1.09 H new ATOM 0 HE3 TRP A 19 9.023 0.037 2.301 1.00 0.84 H new ATOM 0 HZ2 TRP A 19 8.903 4.649 0.321 1.00 1.16 H new ATOM 0 HZ3 TRP A 19 10.699 1.717 2.933 1.00 1.15 H new ATOM 0 HH2 TRP A 19 10.664 4.017 1.974 1.00 1.24 H new ATOM 289 N ILE A 20 6.588 -3.988 0.563 1.00 0.52 N ATOM 290 CA ILE A 20 6.823 -5.260 1.274 1.00 0.56 C ATOM 291 C ILE A 20 7.669 -6.219 0.420 1.00 0.59 C ATOM 292 O ILE A 20 8.448 -7.013 0.956 1.00 0.75 O ATOM 293 CB ILE A 20 5.501 -5.964 1.717 1.00 0.71 C ATOM 294 CG1 ILE A 20 4.521 -6.160 0.546 1.00 0.93 C ATOM 295 CG2 ILE A 20 4.830 -5.181 2.838 1.00 1.12 C ATOM 296 CD1 ILE A 20 4.567 -7.549 -0.057 1.00 1.33 C ATOM 0 H ILE A 20 5.651 -3.895 0.170 1.00 0.52 H new ATOM 0 HA ILE A 20 7.371 -5.004 2.181 1.00 0.56 H new ATOM 0 HB ILE A 20 5.774 -6.954 2.082 1.00 0.71 H new ATOM 0 HG12 ILE A 20 3.508 -5.957 0.893 1.00 0.93 H new ATOM 0 HG13 ILE A 20 4.745 -5.428 -0.230 1.00 0.93 H new ATOM 0 HG21 ILE A 20 3.910 -5.686 3.134 1.00 1.12 H new ATOM 0 HG22 ILE A 20 5.503 -5.121 3.693 1.00 1.12 H new ATOM 0 HG23 ILE A 20 4.596 -4.175 2.490 1.00 1.12 H new ATOM 0 HD11 ILE A 20 3.851 -7.614 -0.876 1.00 1.33 H new ATOM 0 HD12 ILE A 20 5.570 -7.748 -0.435 1.00 1.33 H new ATOM 0 HD13 ILE A 20 4.314 -8.285 0.706 1.00 1.33 H new ATOM 308 N LYS A 21 7.504 -6.122 -0.913 1.00 0.54 N ATOM 309 CA LYS A 21 8.257 -6.951 -1.866 1.00 0.66 C ATOM 310 C LYS A 21 9.698 -6.451 -2.012 1.00 0.60 C ATOM 311 O LYS A 21 10.621 -7.250 -2.197 1.00 0.70 O ATOM 312 CB LYS A 21 7.570 -6.959 -3.234 1.00 0.79 C ATOM 313 CG LYS A 21 6.382 -7.904 -3.318 1.00 1.01 C ATOM 314 CD LYS A 21 5.817 -7.963 -4.729 1.00 1.03 C ATOM 315 CE LYS A 21 4.728 -9.017 -4.850 1.00 1.13 C ATOM 316 NZ LYS A 21 4.153 -9.066 -6.223 1.00 1.58 N1+ ATOM 0 H LYS A 21 6.852 -5.473 -1.353 1.00 0.54 H new ATOM 0 HA LYS A 21 8.280 -7.968 -1.474 1.00 0.66 H new ATOM 0 HB2 LYS A 21 7.236 -5.948 -3.468 1.00 0.79 H new ATOM 0 HB3 LYS A 21 8.299 -7.238 -3.995 1.00 0.79 H new ATOM 0 HG2 LYS A 21 6.687 -8.903 -3.005 1.00 1.01 H new ATOM 0 HG3 LYS A 21 5.605 -7.576 -2.627 1.00 1.01 H new ATOM 0 HD2 LYS A 21 5.413 -6.988 -5.001 1.00 1.03 H new ATOM 0 HD3 LYS A 21 6.618 -8.184 -5.434 1.00 1.03 H new ATOM 0 HE2 LYS A 21 5.138 -9.994 -4.593 1.00 1.13 H new ATOM 0 HE3 LYS A 21 3.936 -8.805 -4.132 1.00 1.13 H new ATOM 0 HZ1 LYS A 21 3.414 -9.797 -6.264 1.00 1.58 H new ATOM 0 HZ2 LYS A 21 3.739 -8.142 -6.459 1.00 1.58 H new ATOM 0 HZ3 LYS A 21 4.904 -9.294 -6.906 1.00 1.58 H new ATOM 330 N ARG A 22 9.877 -5.121 -1.918 1.00 0.56 N ATOM 331 CA ARG A 22 11.203 -4.495 -2.017 1.00 0.56 C ATOM 332 C ARG A 22 11.968 -4.598 -0.690 1.00 0.52 C ATOM 333 O ARG A 22 13.202 -4.580 -0.678 1.00 0.66 O ATOM 334 CB ARG A 22 11.078 -3.027 -2.437 1.00 0.63 C ATOM 335 CG ARG A 22 10.814 -2.836 -3.923 1.00 0.92 C ATOM 336 CD ARG A 22 10.849 -1.367 -4.312 1.00 1.04 C ATOM 337 NE ARG A 22 10.737 -1.178 -5.763 1.00 1.25 N ATOM 338 CZ ARG A 22 11.219 -0.122 -6.435 1.00 1.56 C ATOM 339 NH1 ARG A 22 11.855 0.865 -5.805 1.00 1.61 N1+ ATOM 340 NH2 ARG A 22 11.062 -0.056 -7.750 1.00 2.06 N ATOM 0 H ARG A 22 9.115 -4.459 -1.773 1.00 0.56 H new ATOM 0 HA ARG A 22 11.766 -5.034 -2.779 1.00 0.56 H new ATOM 0 HB2 ARG A 22 10.270 -2.564 -1.871 1.00 0.63 H new ATOM 0 HB3 ARG A 22 11.995 -2.503 -2.170 1.00 0.63 H new ATOM 0 HG2 ARG A 22 11.560 -3.384 -4.499 1.00 0.92 H new ATOM 0 HG3 ARG A 22 9.842 -3.258 -4.178 1.00 0.92 H new ATOM 0 HD2 ARG A 22 10.034 -0.841 -3.814 1.00 1.04 H new ATOM 0 HD3 ARG A 22 11.779 -0.921 -3.959 1.00 1.04 H new ATOM 0 HE ARG A 22 10.258 -1.902 -6.299 1.00 1.25 H new ATOM 0 HH11 ARG A 22 11.983 0.826 -4.794 1.00 1.61 H new ATOM 0 HH12 ARG A 22 12.214 1.660 -6.334 1.00 1.61 H new ATOM 0 HH21 ARG A 22 10.577 -0.805 -8.244 1.00 2.06 H new ATOM 0 HH22 ARG A 22 11.426 0.744 -8.268 1.00 2.06 H new ATOM 354 N LYS A 23 11.220 -4.708 0.420 1.00 0.54 N ATOM 355 CA LYS A 23 11.809 -4.837 1.759 1.00 0.58 C ATOM 356 C LYS A 23 12.136 -6.299 2.086 1.00 0.55 C ATOM 357 O LYS A 23 13.016 -6.573 2.907 1.00 0.59 O ATOM 358 CB LYS A 23 10.861 -4.274 2.821 1.00 0.76 C ATOM 359 CG LYS A 23 11.117 -2.814 3.157 1.00 0.87 C ATOM 360 CD LYS A 23 10.209 -2.336 4.281 1.00 0.92 C ATOM 361 CE LYS A 23 10.632 -0.971 4.804 1.00 1.04 C ATOM 362 NZ LYS A 23 11.844 -1.051 5.667 1.00 1.28 N1+ ATOM 0 H LYS A 23 10.200 -4.710 0.414 1.00 0.54 H new ATOM 0 HA LYS A 23 12.737 -4.265 1.765 1.00 0.58 H new ATOM 0 HB2 LYS A 23 9.834 -4.383 2.473 1.00 0.76 H new ATOM 0 HB3 LYS A 23 10.954 -4.868 3.730 1.00 0.76 H new ATOM 0 HG2 LYS A 23 12.159 -2.683 3.448 1.00 0.87 H new ATOM 0 HG3 LYS A 23 10.955 -2.201 2.270 1.00 0.87 H new ATOM 0 HD2 LYS A 23 9.181 -2.286 3.922 1.00 0.92 H new ATOM 0 HD3 LYS A 23 10.227 -3.060 5.096 1.00 0.92 H new ATOM 0 HE2 LYS A 23 10.830 -0.307 3.963 1.00 1.04 H new ATOM 0 HE3 LYS A 23 9.812 -0.531 5.372 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 12.046 -0.113 6.069 1.00 1.28 H new ATOM 0 HZ2 LYS A 23 11.677 -1.729 6.437 1.00 1.28 H new ATOM 0 HZ3 LYS A 23 12.655 -1.366 5.098 1.00 1.28 H new ATOM 376 N ARG A 24 11.419 -7.226 1.433 1.00 0.60 N ATOM 377 CA ARG A 24 11.620 -8.665 1.637 1.00 0.70 C ATOM 378 C ARG A 24 12.654 -9.231 0.653 1.00 0.66 C ATOM 379 O ARG A 24 13.358 -10.193 0.976 1.00 0.76 O ATOM 380 CB ARG A 24 10.288 -9.407 1.483 1.00 0.89 C ATOM 381 CG ARG A 24 10.138 -10.607 2.408 1.00 1.36 C ATOM 382 CD ARG A 24 8.796 -11.294 2.214 1.00 1.41 C ATOM 383 NE ARG A 24 8.600 -12.396 3.161 1.00 1.42 N ATOM 384 CZ ARG A 24 7.547 -13.227 3.157 1.00 1.54 C ATOM 385 NH1 ARG A 24 6.573 -13.101 2.258 1.00 1.76 N1+ ATOM 386 NH2 ARG A 24 7.470 -14.189 4.065 1.00 1.78 N ATOM 0 H ARG A 24 10.691 -7.001 0.755 1.00 0.60 H new ATOM 0 HA ARG A 24 12.002 -8.812 2.647 1.00 0.70 H new ATOM 0 HB2 ARG A 24 9.472 -8.710 1.673 1.00 0.89 H new ATOM 0 HB3 ARG A 24 10.188 -9.742 0.451 1.00 0.89 H new ATOM 0 HG2 ARG A 24 10.943 -11.317 2.218 1.00 1.36 H new ATOM 0 HG3 ARG A 24 10.236 -10.284 3.444 1.00 1.36 H new ATOM 0 HD2 ARG A 24 7.995 -10.565 2.336 1.00 1.41 H new ATOM 0 HD3 ARG A 24 8.728 -11.675 1.195 1.00 1.41 H new ATOM 0 HE ARG A 24 9.315 -12.541 3.874 1.00 1.42 H new ATOM 0 HH11 ARG A 24 6.619 -12.363 1.556 1.00 1.76 H new ATOM 0 HH12 ARG A 24 5.780 -13.743 2.271 1.00 1.76 H new ATOM 0 HH21 ARG A 24 8.208 -14.294 4.761 1.00 1.78 H new ATOM 0 HH22 ARG A 24 6.672 -14.825 4.068 1.00 1.78 H new ATOM 400 N GLN A 25 12.734 -8.629 -0.544 1.00 0.59 N ATOM 401 CA GLN A 25 13.679 -9.068 -1.580 1.00 0.62 C ATOM 402 C GLN A 25 15.002 -8.299 -1.494 1.00 0.58 C ATOM 403 O GLN A 25 16.076 -8.897 -1.607 1.00 0.68 O ATOM 404 CB GLN A 25 13.068 -8.903 -2.977 1.00 0.70 C ATOM 405 CG GLN A 25 11.978 -9.920 -3.299 1.00 1.11 C ATOM 406 CD GLN A 25 11.382 -9.750 -4.690 1.00 1.18 C ATOM 407 OE1 GLN A 25 12.062 -9.348 -5.638 1.00 1.50 O ATOM 408 NE2 GLN A 25 10.096 -10.059 -4.818 1.00 1.28 N ATOM 0 H GLN A 25 12.154 -7.836 -0.818 1.00 0.59 H new ATOM 0 HA GLN A 25 13.886 -10.124 -1.406 1.00 0.62 H new ATOM 0 HB2 GLN A 25 12.652 -7.899 -3.065 1.00 0.70 H new ATOM 0 HB3 GLN A 25 13.860 -8.986 -3.721 1.00 0.70 H new ATOM 0 HG2 GLN A 25 12.391 -10.925 -3.210 1.00 1.11 H new ATOM 0 HG3 GLN A 25 11.183 -9.835 -2.558 1.00 1.11 H new ATOM 0 HE21 GLN A 25 9.568 -10.388 -4.010 1.00 1.28 H new ATOM 0 HE22 GLN A 25 9.637 -9.967 -5.724 1.00 1.28 H new ATOM 417 N GLN A 26 14.911 -6.977 -1.298 1.00 0.55 N ATOM 418 CA GLN A 26 16.096 -6.121 -1.195 1.00 0.64 C ATOM 419 C GLN A 26 16.383 -5.754 0.263 1.00 0.76 C ATOM 420 O GLN A 26 17.506 -5.905 0.746 1.00 0.87 O ATOM 421 CB GLN A 26 15.925 -4.851 -2.041 1.00 0.78 C ATOM 422 CG GLN A 26 16.018 -5.093 -3.540 1.00 0.82 C ATOM 423 CD GLN A 26 15.829 -3.824 -4.348 1.00 1.06 C ATOM 424 OE1 GLN A 26 14.710 -3.472 -4.721 1.00 1.31 O ATOM 425 NE2 GLN A 26 16.927 -3.128 -4.621 1.00 1.13 N ATOM 0 H GLN A 26 14.026 -6.478 -1.208 1.00 0.55 H new ATOM 0 HA GLN A 26 16.947 -6.682 -1.580 1.00 0.64 H new ATOM 0 HB2 GLN A 26 14.958 -4.403 -1.814 1.00 0.78 H new ATOM 0 HB3 GLN A 26 16.687 -4.128 -1.751 1.00 0.78 H new ATOM 0 HG2 GLN A 26 16.990 -5.527 -3.775 1.00 0.82 H new ATOM 0 HG3 GLN A 26 15.263 -5.822 -3.834 1.00 0.82 H new ATOM 0 HE21 GLN A 26 17.835 -3.457 -4.292 1.00 1.13 H new ATOM 0 HE22 GLN A 26 16.863 -2.264 -5.160 1.00 1.13 H new HETATM 434 N NH2 A 27 15.355 -5.272 0.959 1.00 0.84 N TER 437 NH2 A 27 HETATM 438 RU 3UQ A 101 8.027 2.933 2.712 1.00 0.85 RU HETATM 439 CC1 3UQ A 101 7.251 2.373 4.698 1.00 1.25 C HETATM 440 CC2 3UQ A 101 8.174 3.456 4.843 1.00 1.23 C HETATM 441 CC3 3UQ A 101 7.655 4.581 4.124 1.00 1.10 C HETATM 442 CC4 3UQ A 101 6.164 2.830 3.890 1.00 1.17 C HETATM 443 CC5 3UQ A 101 6.411 4.193 3.535 1.00 1.11 C