USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 228 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -65:sc= -0.825 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.651 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= -0.163 X(o=-0.16,f=-0.32) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.834 -0.958 -3.339 1.00 1.00 N ATOM 11 CA ILE A 2 0.746 -1.133 -4.348 1.00 1.00 C ATOM 12 C ILE A 2 -0.452 -0.245 -3.975 1.00 1.00 C ATOM 13 O ILE A 2 -1.497 -0.707 -3.567 1.00 1.00 O ATOM 14 CB ILE A 2 0.321 -2.636 -4.387 1.00 1.00 C ATOM 15 CG1 ILE A 2 0.269 -3.244 -2.945 1.00 1.00 C ATOM 16 CG2 ILE A 2 1.335 -3.430 -5.246 1.00 1.00 C ATOM 17 CD1 ILE A 2 -0.613 -4.510 -2.921 1.00 1.00 C ATOM 0 HA ILE A 2 1.103 -0.838 -5.335 1.00 1.00 H new ATOM 0 HB ILE A 2 -0.676 -2.704 -4.823 1.00 1.00 H new ATOM 0 HG12 ILE A 2 1.277 -3.490 -2.612 1.00 1.00 H new ATOM 0 HG13 ILE A 2 -0.126 -2.506 -2.247 1.00 1.00 H new ATOM 0 HG21 ILE A 2 1.043 -4.480 -5.276 1.00 1.00 H new ATOM 0 HG22 ILE A 2 1.348 -3.027 -6.259 1.00 1.00 H new ATOM 0 HG23 ILE A 2 2.329 -3.343 -4.808 1.00 1.00 H new ATOM 0 HD11 ILE A 2 -0.637 -4.918 -1.910 1.00 1.00 H new ATOM 0 HD12 ILE A 2 -1.626 -4.254 -3.233 1.00 1.00 H new ATOM 0 HD13 ILE A 2 -0.201 -5.254 -3.603 1.00 1.00 H new ATOM 29 N GLY A 3 -0.247 1.036 -4.129 1.00 1.00 N ATOM 30 CA GLY A 3 -1.336 2.019 -3.805 1.00 1.00 C ATOM 31 C GLY A 3 -2.028 2.530 -5.060 1.00 1.00 C ATOM 32 O GLY A 3 -3.217 2.782 -5.052 1.00 1.00 O ATOM 0 H GLY A 3 0.623 1.449 -4.464 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -2.070 1.546 -3.152 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -0.914 2.860 -3.254 1.00 1.00 H new ATOM 36 N ALA A 4 -1.262 2.674 -6.107 1.00 1.00 N ATOM 37 CA ALA A 4 -1.824 3.164 -7.407 1.00 1.00 C ATOM 38 C ALA A 4 -2.016 1.902 -8.244 1.00 1.00 C ATOM 39 O ALA A 4 -3.081 1.672 -8.777 1.00 1.00 O ATOM 40 CB ALA A 4 -0.821 4.116 -8.097 1.00 1.00 C ATOM 0 H ALA A 4 -0.262 2.473 -6.122 1.00 1.00 H new ATOM 0 HA ALA A 4 -2.752 3.720 -7.275 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -1.241 4.465 -9.040 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -0.625 4.970 -7.449 1.00 1.00 H new ATOM 0 HB3 ALA A 4 0.111 3.585 -8.289 1.00 1.00 H new ATOM 46 N VAL A 5 -0.944 1.151 -8.304 1.00 1.00 N ATOM 47 CA VAL A 5 -0.818 -0.151 -9.039 1.00 1.00 C ATOM 48 C VAL A 5 -2.137 -0.930 -9.175 1.00 1.00 C ATOM 49 O VAL A 5 -2.329 -1.642 -10.138 1.00 1.00 O ATOM 50 CB VAL A 5 0.254 -1.016 -8.290 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.783 -2.136 -9.214 1.00 1.00 C ATOM 52 CG2 VAL A 5 1.476 -0.143 -7.869 1.00 1.00 C ATOM 0 H VAL A 5 -0.079 1.414 -7.831 1.00 1.00 H new ATOM 0 HA VAL A 5 -0.518 0.071 -10.063 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.229 -1.439 -7.409 1.00 1.00 H new ATOM 0 HG11 VAL A 5 1.526 -2.728 -8.680 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.044 -2.779 -9.516 1.00 1.00 H new ATOM 0 HG13 VAL A 5 1.240 -1.692 -10.099 1.00 1.00 H new ATOM 0 HG21 VAL A 5 2.206 -0.765 -7.351 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.935 0.293 -8.757 1.00 1.00 H new ATOM 0 HG23 VAL A 5 1.142 0.654 -7.205 1.00 1.00 H new ATOM 62 N LEU A 6 -2.999 -0.773 -8.205 1.00 1.00 N ATOM 63 CA LEU A 6 -4.311 -1.494 -8.257 1.00 1.00 C ATOM 64 C LEU A 6 -5.350 -0.605 -8.972 1.00 1.00 C ATOM 65 O LEU A 6 -5.951 -1.000 -9.955 1.00 1.00 O ATOM 66 CB LEU A 6 -4.765 -1.810 -6.805 1.00 1.00 C ATOM 67 CG LEU A 6 -3.582 -2.369 -5.952 1.00 1.00 C ATOM 68 CD1 LEU A 6 -4.074 -2.628 -4.515 1.00 1.00 C ATOM 69 CD2 LEU A 6 -3.065 -3.699 -6.556 1.00 1.00 C ATOM 0 H LEU A 6 -2.856 -0.183 -7.385 1.00 1.00 H new ATOM 0 HA LEU A 6 -4.213 -2.428 -8.810 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -5.157 -0.906 -6.339 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -5.577 -2.537 -6.825 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.772 -1.640 -5.948 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -3.253 -3.019 -3.914 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -4.431 -1.695 -4.079 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -4.887 -3.354 -4.534 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.241 -4.077 -5.951 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.872 -4.431 -6.568 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.718 -3.525 -7.575 1.00 1.00 H new ATOM 81 N LYS A 7 -5.520 0.585 -8.452 1.00 1.00 N ATOM 82 CA LYS A 7 -6.496 1.579 -9.027 1.00 1.00 C ATOM 83 C LYS A 7 -6.326 1.637 -10.547 1.00 1.00 C ATOM 84 O LYS A 7 -7.253 1.696 -11.336 1.00 1.00 O ATOM 85 CB LYS A 7 -6.227 2.971 -8.425 1.00 1.00 C ATOM 86 CG LYS A 7 -6.029 2.851 -6.892 1.00 1.00 C ATOM 87 CD LYS A 7 -6.521 4.136 -6.190 1.00 1.00 C ATOM 88 CE LYS A 7 -5.772 4.266 -4.853 1.00 1.00 C ATOM 89 NZ LYS A 7 -6.384 5.340 -4.010 1.00 1.00 N ATOM 0 H LYS A 7 -5.014 0.922 -7.633 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.514 1.271 -8.786 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.340 3.410 -8.882 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -7.061 3.639 -8.642 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -6.577 1.988 -6.513 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -4.976 2.684 -6.666 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -6.334 5.008 -6.817 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -7.597 4.089 -6.021 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -5.801 3.316 -4.319 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -4.723 4.495 -5.038 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -5.866 5.414 -3.111 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -6.334 6.248 -4.514 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -7.379 5.106 -3.818 1.00 1.00 H new ATOM 103 N VAL A 8 -5.065 1.624 -10.878 1.00 1.00 N ATOM 104 CA VAL A 8 -4.606 1.666 -12.281 1.00 1.00 C ATOM 105 C VAL A 8 -5.401 0.655 -13.133 1.00 1.00 C ATOM 106 O VAL A 8 -5.857 0.967 -14.215 1.00 1.00 O ATOM 107 CB VAL A 8 -3.075 1.366 -12.221 1.00 1.00 C ATOM 108 CG1 VAL A 8 -2.471 1.175 -13.612 1.00 1.00 C ATOM 109 CG2 VAL A 8 -2.309 2.513 -11.494 1.00 1.00 C ATOM 0 H VAL A 8 -4.307 1.584 -10.197 1.00 1.00 H new ATOM 0 HA VAL A 8 -4.776 2.630 -12.761 1.00 1.00 H new ATOM 0 HB VAL A 8 -2.966 0.436 -11.663 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -1.405 0.969 -13.520 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -2.961 0.338 -14.110 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.616 2.082 -14.199 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -1.245 2.279 -11.466 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.461 3.449 -12.031 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -2.685 2.614 -10.476 1.00 1.00 H new ATOM 119 N LEU A 9 -5.533 -0.523 -12.586 1.00 1.00 N ATOM 120 CA LEU A 9 -6.266 -1.644 -13.262 1.00 1.00 C ATOM 121 C LEU A 9 -7.757 -1.704 -12.903 1.00 1.00 C ATOM 122 O LEU A 9 -8.398 -2.713 -13.119 1.00 1.00 O ATOM 123 CB LEU A 9 -5.591 -2.984 -12.872 1.00 1.00 C ATOM 124 CG LEU A 9 -4.051 -2.828 -12.721 1.00 1.00 C ATOM 125 CD1 LEU A 9 -3.485 -4.084 -12.051 1.00 1.00 C ATOM 126 CD2 LEU A 9 -3.389 -2.638 -14.106 1.00 1.00 C ATOM 0 H LEU A 9 -5.153 -0.766 -11.671 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.212 -1.465 -14.336 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -6.014 -3.346 -11.935 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -5.808 -3.736 -13.631 1.00 1.00 H new ATOM 0 HG LEU A 9 -3.839 -1.951 -12.110 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -2.405 -3.983 -11.941 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -3.939 -4.208 -11.068 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -3.707 -4.956 -12.666 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -2.311 -2.530 -13.982 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -3.598 -3.506 -14.731 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -3.791 -1.743 -14.582 1.00 1.00 H new ATOM 138 N THR A 10 -8.274 -0.638 -12.359 1.00 1.00 N ATOM 139 CA THR A 10 -9.725 -0.624 -11.981 1.00 1.00 C ATOM 140 C THR A 10 -10.466 0.573 -12.594 1.00 1.00 C ATOM 141 O THR A 10 -11.550 0.413 -13.121 1.00 1.00 O ATOM 142 CB THR A 10 -9.858 -0.583 -10.427 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.562 -0.386 -9.870 1.00 1.00 O ATOM 144 CG2 THR A 10 -10.239 -1.963 -9.864 1.00 1.00 C ATOM 0 H THR A 10 -7.763 0.222 -12.159 1.00 1.00 H new ATOM 0 HA THR A 10 -10.181 -1.533 -12.374 1.00 1.00 H new ATOM 0 HB THR A 10 -10.592 0.188 -10.192 1.00 1.00 H new ATOM 0 HG1 THR A 10 -8.000 -1.165 -10.066 1.00 1.00 H new ATOM 0 HG21 THR A 10 -10.324 -1.902 -8.779 1.00 1.00 H new ATOM 0 HG22 THR A 10 -11.194 -2.277 -10.286 1.00 1.00 H new ATOM 0 HG23 THR A 10 -9.469 -2.689 -10.128 1.00 1.00 H new ATOM 152 N THR A 11 -9.876 1.739 -12.515 1.00 1.00 N ATOM 153 CA THR A 11 -10.574 2.925 -13.103 1.00 1.00 C ATOM 154 C THR A 11 -10.279 3.011 -14.600 1.00 1.00 C ATOM 155 O THR A 11 -11.151 3.310 -15.394 1.00 1.00 O ATOM 156 CB THR A 11 -10.085 4.201 -12.394 1.00 1.00 C ATOM 157 OG1 THR A 11 -10.123 3.860 -11.014 1.00 1.00 O ATOM 158 CG2 THR A 11 -11.086 5.370 -12.574 1.00 1.00 C ATOM 0 H THR A 11 -8.970 1.920 -12.083 1.00 1.00 H new ATOM 0 HA THR A 11 -11.650 2.823 -12.964 1.00 1.00 H new ATOM 0 HB THR A 11 -9.113 4.509 -12.780 1.00 1.00 H new ATOM 0 HG1 THR A 11 -9.822 4.624 -10.480 1.00 1.00 H new ATOM 0 HG21 THR A 11 -10.709 6.254 -12.061 1.00 1.00 H new ATOM 0 HG22 THR A 11 -11.203 5.589 -13.635 1.00 1.00 H new ATOM 0 HG23 THR A 11 -12.052 5.090 -12.153 1.00 1.00 H new ATOM 166 N GLY A 12 -9.048 2.760 -14.959 1.00 1.00 N ATOM 167 CA GLY A 12 -8.661 2.814 -16.402 1.00 1.00 C ATOM 168 C GLY A 12 -7.429 1.940 -16.619 1.00 1.00 C ATOM 169 O GLY A 12 -7.471 0.738 -16.463 1.00 1.00 O ATOM 0 H GLY A 12 -8.293 2.520 -14.317 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -9.484 2.466 -17.026 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -8.450 3.842 -16.697 1.00 1.00 H new ATOM 173 N LEU A 13 -6.378 2.628 -16.980 1.00 1.00 N ATOM 174 CA LEU A 13 -5.033 2.037 -17.256 1.00 1.00 C ATOM 175 C LEU A 13 -4.062 3.238 -17.384 1.00 1.00 C ATOM 176 O LEU A 13 -3.405 3.443 -18.391 1.00 1.00 O ATOM 177 CB LEU A 13 -5.093 1.211 -18.570 1.00 1.00 C ATOM 178 CG LEU A 13 -5.107 -0.295 -18.213 1.00 1.00 C ATOM 179 CD1 LEU A 13 -5.860 -1.075 -19.307 1.00 1.00 C ATOM 180 CD2 LEU A 13 -3.652 -0.809 -18.096 1.00 1.00 C ATOM 0 H LEU A 13 -6.402 3.640 -17.102 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.703 1.360 -16.468 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.985 1.472 -19.139 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -4.234 1.441 -19.200 1.00 1.00 H new ATOM 0 HG LEU A 13 -5.614 -0.443 -17.260 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -5.870 -2.136 -19.056 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -6.884 -0.709 -19.376 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -5.359 -0.934 -20.265 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.660 -1.870 -17.845 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -3.138 -0.665 -19.046 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -3.132 -0.255 -17.315 1.00 1.00 H new ATOM 192 N PRO A 14 -4.008 4.027 -16.337 1.00 1.00 N ATOM 193 CA PRO A 14 -3.123 5.210 -16.219 1.00 1.00 C ATOM 194 C PRO A 14 -3.453 6.176 -17.352 1.00 1.00 C ATOM 195 O PRO A 14 -4.451 6.868 -17.295 1.00 1.00 O ATOM 196 CB PRO A 14 -3.372 5.864 -14.843 1.00 1.00 C ATOM 197 CG PRO A 14 -4.066 4.755 -14.045 1.00 1.00 C ATOM 198 CD PRO A 14 -4.803 3.911 -15.087 1.00 1.00 C ATOM 0 HA PRO A 14 -2.072 4.931 -16.293 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -2.440 6.176 -14.371 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -3.999 6.752 -14.927 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -3.342 4.155 -13.493 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -4.759 5.171 -13.314 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.878 2.872 -14.766 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.820 4.273 -15.235 1.00 1.00 H new ATOM 206 N ALA A 15 -2.610 6.183 -18.353 1.00 1.00 N ATOM 207 CA ALA A 15 -2.813 7.090 -19.527 1.00 1.00 C ATOM 208 C ALA A 15 -3.424 6.396 -20.744 1.00 1.00 C ATOM 209 O ALA A 15 -3.766 7.072 -21.697 1.00 1.00 O ATOM 210 CB ALA A 15 -1.467 7.683 -19.947 1.00 1.00 C ATOM 0 H ALA A 15 -1.780 5.593 -18.409 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.515 7.857 -19.200 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.611 8.344 -20.802 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -1.044 8.250 -19.117 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.785 6.878 -20.222 1.00 1.00 H new ATOM 216 N LEU A 16 -3.563 5.093 -20.712 1.00 1.00 N ATOM 217 CA LEU A 16 -4.156 4.419 -21.915 1.00 1.00 C ATOM 218 C LEU A 16 -5.443 5.086 -22.383 1.00 1.00 C ATOM 219 O LEU A 16 -5.661 5.285 -23.566 1.00 1.00 O ATOM 220 CB LEU A 16 -4.417 2.961 -21.567 1.00 1.00 C ATOM 221 CG LEU A 16 -3.154 2.104 -21.844 1.00 1.00 C ATOM 222 CD1 LEU A 16 -3.025 1.848 -23.368 1.00 1.00 C ATOM 223 CD2 LEU A 16 -1.846 2.750 -21.318 1.00 1.00 C ATOM 0 H LEU A 16 -3.303 4.483 -19.937 1.00 1.00 H new ATOM 0 HA LEU A 16 -3.447 4.500 -22.739 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -4.699 2.876 -20.518 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -5.255 2.585 -22.154 1.00 1.00 H new ATOM 0 HG LEU A 16 -3.285 1.167 -21.302 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -2.137 1.246 -23.562 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -3.908 1.318 -23.724 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -2.939 2.800 -23.891 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -1.002 2.099 -21.545 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -1.698 3.717 -21.800 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -1.917 2.889 -20.239 1.00 1.00 H new ATOM 235 N ILE A 17 -6.275 5.429 -21.438 1.00 1.00 N ATOM 236 CA ILE A 17 -7.549 6.086 -21.814 1.00 1.00 C ATOM 237 C ILE A 17 -7.221 7.427 -22.524 1.00 1.00 C ATOM 238 O ILE A 17 -7.825 7.783 -23.517 1.00 1.00 O ATOM 239 CB ILE A 17 -8.398 6.300 -20.508 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.595 6.332 -19.179 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.404 5.148 -20.365 1.00 1.00 C ATOM 242 CD1 ILE A 17 -6.633 7.509 -19.143 1.00 1.00 C ATOM 0 H ILE A 17 -6.128 5.284 -20.439 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.132 5.475 -22.503 1.00 1.00 H new ATOM 0 HB ILE A 17 -8.854 7.281 -20.642 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -8.284 6.397 -18.337 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -7.039 5.401 -19.065 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -9.995 5.292 -19.461 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -10.065 5.132 -21.232 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -8.867 4.202 -20.301 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -6.086 7.503 -18.200 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.929 7.429 -19.971 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -7.193 8.440 -19.232 1.00 1.00 H new ATOM 254 N SER A 18 -6.247 8.125 -22.006 1.00 1.00 N ATOM 255 CA SER A 18 -5.813 9.435 -22.572 1.00 1.00 C ATOM 256 C SER A 18 -5.101 9.205 -23.903 1.00 1.00 C ATOM 257 O SER A 18 -4.780 10.138 -24.609 1.00 1.00 O ATOM 258 CB SER A 18 -4.822 10.121 -21.611 1.00 1.00 C ATOM 259 OG SER A 18 -5.166 9.692 -20.296 1.00 1.00 O ATOM 0 H SER A 18 -5.717 7.831 -21.186 1.00 1.00 H new ATOM 0 HA SER A 18 -6.693 10.063 -22.713 1.00 1.00 H new ATOM 0 HB2 SER A 18 -3.795 9.846 -21.852 1.00 1.00 H new ATOM 0 HB3 SER A 18 -4.889 11.206 -21.695 1.00 1.00 H new ATOM 0 HG SER A 18 -4.558 10.104 -19.648 1.00 1.00 H new ATOM 265 N TRP A 19 -4.890 7.956 -24.185 1.00 1.00 N ATOM 266 CA TRP A 19 -4.206 7.509 -25.423 1.00 1.00 C ATOM 267 C TRP A 19 -5.264 7.043 -26.427 1.00 1.00 C ATOM 268 O TRP A 19 -5.568 7.756 -27.366 1.00 1.00 O ATOM 269 CB TRP A 19 -3.224 6.366 -24.996 1.00 1.00 C ATOM 270 CG TRP A 19 -1.846 6.403 -25.678 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.640 6.457 -25.014 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.523 6.374 -27.018 1.00 1.00 C ATOM 273 NE1 TRP A 19 0.375 6.463 -25.841 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.125 6.414 -27.049 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.235 6.317 -28.214 1.00 1.00 C ATOM 276 CZ2 TRP A 19 0.552 6.396 -28.266 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -1.557 6.299 -29.434 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.164 6.340 -29.458 1.00 1.00 C ATOM 0 H TRP A 19 -5.179 7.190 -23.577 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.638 8.301 -25.911 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.080 6.416 -23.917 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -3.693 5.406 -25.211 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.543 6.490 -23.939 1.00 1.00 H new ATOM 0 HE1 TRP A 19 1.363 6.499 -25.592 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.314 6.287 -28.197 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.631 6.425 -28.285 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -2.112 6.253 -30.359 1.00 1.00 H new ATOM 0 HH2 TRP A 19 0.360 6.328 -30.402 1.00 1.00 H new ATOM 289 N ILE A 20 -5.835 5.886 -26.213 1.00 1.00 N ATOM 290 CA ILE A 20 -6.853 5.397 -27.174 1.00 1.00 C ATOM 291 C ILE A 20 -8.248 5.979 -26.912 1.00 1.00 C ATOM 292 O ILE A 20 -8.993 6.157 -27.858 1.00 1.00 O ATOM 293 CB ILE A 20 -6.810 3.837 -27.077 1.00 1.00 C ATOM 294 CG1 ILE A 20 -6.010 3.240 -28.274 1.00 1.00 C ATOM 295 CG2 ILE A 20 -8.211 3.224 -26.994 1.00 1.00 C ATOM 296 CD1 ILE A 20 -6.835 3.247 -29.580 1.00 1.00 C ATOM 0 H ILE A 20 -5.640 5.270 -25.424 1.00 1.00 H new ATOM 0 HA ILE A 20 -6.628 5.729 -28.188 1.00 1.00 H new ATOM 0 HB ILE A 20 -6.297 3.581 -26.150 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -5.094 3.813 -28.420 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -5.713 2.218 -28.038 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -8.130 2.139 -26.928 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -8.723 3.604 -26.110 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -8.779 3.492 -27.885 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -6.240 2.823 -30.389 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -7.738 2.652 -29.443 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -7.110 4.271 -29.831 1.00 1.00 H new ATOM 308 N LYS A 21 -8.582 6.282 -25.679 1.00 1.00 N ATOM 309 CA LYS A 21 -9.959 6.840 -25.467 1.00 1.00 C ATOM 310 C LYS A 21 -9.938 8.316 -25.853 1.00 1.00 C ATOM 311 O LYS A 21 -10.968 8.960 -25.920 1.00 1.00 O ATOM 312 CB LYS A 21 -10.387 6.676 -23.982 1.00 1.00 C ATOM 313 CG LYS A 21 -11.905 6.341 -23.957 1.00 1.00 C ATOM 314 CD LYS A 21 -12.593 6.976 -22.722 1.00 1.00 C ATOM 315 CE LYS A 21 -12.932 8.466 -23.004 1.00 1.00 C ATOM 316 NZ LYS A 21 -13.115 9.197 -21.707 1.00 1.00 N ATOM 0 H LYS A 21 -7.998 6.176 -24.850 1.00 1.00 H new ATOM 0 HA LYS A 21 -10.679 6.302 -26.083 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.813 5.882 -23.505 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.189 7.591 -23.424 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.377 6.707 -24.869 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -12.042 5.260 -23.939 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -13.504 6.427 -22.482 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -11.938 6.902 -21.854 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -12.132 8.928 -23.583 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -13.840 8.535 -23.603 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -13.342 10.194 -21.899 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -13.893 8.762 -21.170 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -12.238 9.143 -21.151 1.00 1.00 H new ATOM 330 N ARG A 22 -8.749 8.814 -26.081 1.00 1.00 N ATOM 331 CA ARG A 22 -8.590 10.236 -26.488 1.00 1.00 C ATOM 332 C ARG A 22 -8.657 10.056 -28.017 1.00 1.00 C ATOM 333 O ARG A 22 -9.551 10.556 -28.677 1.00 1.00 O ATOM 334 CB ARG A 22 -7.199 10.768 -25.986 1.00 1.00 C ATOM 335 CG ARG A 22 -7.014 12.275 -26.432 1.00 1.00 C ATOM 336 CD ARG A 22 -5.757 12.937 -25.775 1.00 1.00 C ATOM 337 NE ARG A 22 -6.072 13.261 -24.344 1.00 1.00 N ATOM 338 CZ ARG A 22 -5.954 14.460 -23.848 1.00 1.00 C ATOM 339 NH1 ARG A 22 -4.768 14.879 -23.516 1.00 1.00 N ATOM 340 NH2 ARG A 22 -7.045 15.147 -23.715 1.00 1.00 N ATOM 0 H ARG A 22 -7.878 8.290 -26.001 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.310 10.955 -26.097 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -7.139 10.690 -24.901 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.395 10.156 -26.395 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -6.922 12.322 -27.517 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -7.904 12.844 -26.163 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -4.903 12.262 -25.830 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -5.482 13.843 -26.315 1.00 1.00 H new ATOM 0 HE ARG A 22 -6.392 12.510 -23.733 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -3.958 14.273 -23.646 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -4.648 15.814 -23.126 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -7.939 14.743 -23.994 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -7.009 16.092 -23.332 1.00 1.00 H new ATOM 354 N LYS A 23 -7.697 9.319 -28.517 1.00 1.00 N ATOM 355 CA LYS A 23 -7.595 9.023 -29.981 1.00 1.00 C ATOM 356 C LYS A 23 -8.959 8.687 -30.619 1.00 1.00 C ATOM 357 O LYS A 23 -9.423 9.407 -31.476 1.00 1.00 O ATOM 358 CB LYS A 23 -6.609 7.838 -30.163 1.00 1.00 C ATOM 359 CG LYS A 23 -6.259 7.579 -31.660 1.00 1.00 C ATOM 360 CD LYS A 23 -6.017 6.053 -31.878 1.00 1.00 C ATOM 361 CE LYS A 23 -7.257 5.390 -32.538 1.00 1.00 C ATOM 362 NZ LYS A 23 -7.143 5.418 -34.040 1.00 1.00 N ATOM 0 H LYS A 23 -6.958 8.898 -27.955 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.234 9.916 -30.491 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -5.693 8.043 -29.609 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -7.046 6.936 -29.734 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -7.071 7.925 -32.300 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.370 8.143 -31.940 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.140 5.905 -32.509 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.807 5.573 -30.922 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -7.350 4.360 -32.195 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -8.162 5.912 -32.228 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -7.982 4.970 -34.460 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -7.078 6.404 -34.365 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -6.290 4.900 -34.333 1.00 1.00 H new ATOM 376 N ARG A 24 -9.568 7.604 -30.192 1.00 1.00 N ATOM 377 CA ARG A 24 -10.898 7.202 -30.767 1.00 1.00 C ATOM 378 C ARG A 24 -11.960 8.311 -30.884 1.00 1.00 C ATOM 379 O ARG A 24 -12.903 8.140 -31.633 1.00 1.00 O ATOM 380 CB ARG A 24 -11.504 6.028 -29.917 1.00 1.00 C ATOM 381 CG ARG A 24 -11.790 4.806 -30.846 1.00 1.00 C ATOM 382 CD ARG A 24 -12.910 3.926 -30.244 1.00 1.00 C ATOM 383 NE ARG A 24 -14.223 4.586 -30.545 1.00 1.00 N ATOM 384 CZ ARG A 24 -15.166 3.914 -31.139 1.00 1.00 C ATOM 385 NH1 ARG A 24 -15.022 3.670 -32.407 1.00 1.00 N ATOM 386 NH2 ARG A 24 -16.178 3.535 -30.421 1.00 1.00 N ATOM 0 H ARG A 24 -9.204 6.981 -29.471 1.00 1.00 H new ATOM 0 HA ARG A 24 -10.667 6.912 -31.792 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.811 5.742 -29.126 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.425 6.353 -29.432 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -12.084 5.154 -31.836 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -10.882 4.216 -30.972 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -12.879 2.924 -30.671 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -12.774 3.818 -29.168 1.00 1.00 H new ATOM 0 HE ARG A 24 -14.377 5.560 -30.284 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -14.193 4.002 -32.899 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -15.738 3.146 -32.910 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -16.214 3.766 -29.428 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -16.938 3.006 -30.849 1.00 1.00 H new ATOM 400 N GLN A 25 -11.809 9.394 -30.166 1.00 1.00 N ATOM 401 CA GLN A 25 -12.827 10.496 -30.254 1.00 1.00 C ATOM 402 C GLN A 25 -12.338 11.654 -31.146 1.00 1.00 C ATOM 403 O GLN A 25 -12.888 12.740 -31.145 1.00 1.00 O ATOM 404 CB GLN A 25 -13.114 10.959 -28.809 1.00 1.00 C ATOM 405 CG GLN A 25 -13.764 9.757 -28.050 1.00 1.00 C ATOM 406 CD GLN A 25 -14.064 10.164 -26.615 1.00 1.00 C ATOM 407 OE1 GLN A 25 -15.186 10.161 -26.157 1.00 1.00 O ATOM 408 NE2 GLN A 25 -13.077 10.524 -25.861 1.00 1.00 N ATOM 0 H GLN A 25 -11.034 9.567 -29.526 1.00 1.00 H new ATOM 0 HA GLN A 25 -13.742 10.136 -30.724 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -12.193 11.270 -28.316 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -13.783 11.820 -28.808 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -14.682 9.450 -28.551 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -13.092 8.899 -28.063 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -12.127 10.531 -26.233 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -13.248 10.801 -24.894 1.00 1.00 H new ATOM 417 N GLN A 26 -11.307 11.350 -31.889 1.00 1.00 N ATOM 418 CA GLN A 26 -10.670 12.316 -32.827 1.00 1.00 C ATOM 419 C GLN A 26 -10.800 11.751 -34.252 1.00 1.00 C ATOM 420 O GLN A 26 -10.532 10.593 -34.504 1.00 1.00 O ATOM 421 CB GLN A 26 -9.195 12.457 -32.422 1.00 1.00 C ATOM 422 CG GLN A 26 -8.621 13.799 -32.901 1.00 1.00 C ATOM 423 CD GLN A 26 -7.243 13.960 -32.268 1.00 1.00 C ATOM 424 OE1 GLN A 26 -7.103 14.445 -31.165 1.00 1.00 O ATOM 425 NE2 GLN A 26 -6.191 13.563 -32.917 1.00 1.00 N ATOM 0 H GLN A 26 -10.864 10.431 -31.881 1.00 1.00 H new ATOM 0 HA GLN A 26 -11.145 13.296 -32.792 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -9.103 12.383 -31.338 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -8.617 11.637 -32.848 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -8.548 13.819 -33.988 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -9.275 14.621 -32.610 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -6.289 13.153 -33.846 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -5.266 13.661 -32.498 1.00 1.00 H new