USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 178 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 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0596) USER MOD Single : A 11 THR OG1 : rot -83:sc= 1.25 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -123:sc= -0.16 (180deg=-1.33!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.641 1.790 -0.997 1.00 51.10 N ATOM 2 CA CYS A 1 -2.180 0.420 -1.190 1.00 71.32 C ATOM 3 C CYS A 1 -3.068 -0.317 -2.188 1.00 2.01 C ATOM 4 O CYS A 1 -2.667 -0.568 -3.325 1.00 2.14 O ATOM 5 CB CYS A 1 -2.163 -0.327 0.144 1.00 23.41 C ATOM 6 SG CYS A 1 -0.505 -0.739 0.738 1.00 33.11 S ATOM 0 H1 CYS A 1 -2.022 2.272 -0.314 1.00 51.10 H new ATOM 0 H2 CYS A 1 -2.615 2.296 -1.905 1.00 51.10 H new ATOM 0 H3 CYS A 1 -3.615 1.780 -0.634 1.00 51.10 H new ATOM 0 HA CYS A 1 -1.167 0.457 -1.591 1.00 71.32 H new ATOM 0 HB2 CYS A 1 -2.666 0.282 0.896 1.00 23.41 H new ATOM 0 HB3 CYS A 1 -2.739 -1.246 0.041 1.00 23.41 H new ATOM 0 HG CYS A 1 -0.594 -1.367 1.873 1.00 33.11 H new ATOM 12 N PHE A 2 -4.276 -0.663 -1.755 1.00 4.35 N ATOM 13 CA PHE A 2 -5.220 -1.374 -2.609 1.00 2.52 C ATOM 14 C PHE A 2 -5.393 -0.655 -3.944 1.00 11.13 C ATOM 15 O PHE A 2 -5.442 0.575 -3.998 1.00 64.32 O ATOM 16 CB PHE A 2 -6.574 -1.506 -1.909 1.00 22.15 C ATOM 17 CG PHE A 2 -6.556 -2.453 -0.743 1.00 23.21 C ATOM 18 CD1 PHE A 2 -6.417 -3.817 -0.944 1.00 35.14 C ATOM 19 CD2 PHE A 2 -6.677 -1.979 0.553 1.00 34.55 C ATOM 20 CE1 PHE A 2 -6.400 -4.691 0.127 1.00 71.52 C ATOM 21 CE2 PHE A 2 -6.660 -2.849 1.628 1.00 52.13 C ATOM 22 CZ PHE A 2 -6.523 -4.207 1.414 1.00 4.51 C ATOM 0 H PHE A 2 -4.624 -0.462 -0.817 1.00 4.35 H new ATOM 0 HA PHE A 2 -4.820 -2.369 -2.801 1.00 2.52 H new ATOM 0 HB2 PHE A 2 -6.893 -0.523 -1.563 1.00 22.15 H new ATOM 0 HB3 PHE A 2 -7.316 -1.846 -2.632 1.00 22.15 H new ATOM 0 HD1 PHE A 2 -6.321 -4.202 -1.949 1.00 35.14 H new ATOM 0 HD2 PHE A 2 -6.786 -0.918 0.726 1.00 34.55 H new ATOM 0 HE1 PHE A 2 -6.291 -5.752 -0.043 1.00 71.52 H new ATOM 0 HE2 PHE A 2 -6.754 -2.467 2.634 1.00 52.13 H new ATOM 0 HZ PHE A 2 -6.512 -4.888 2.252 1.00 4.51 H new ATOM 32 N LEU A 3 -5.485 -1.430 -5.018 1.00 72.33 N ATOM 33 CA LEU A 3 -5.653 -0.869 -6.355 1.00 24.35 C ATOM 34 C LEU A 3 -4.556 0.146 -6.660 1.00 52.20 C ATOM 35 O LEU A 3 -4.795 1.352 -6.733 1.00 75.31 O ATOM 36 CB LEU A 3 -7.026 -0.208 -6.483 1.00 71.21 C ATOM 37 CG LEU A 3 -8.206 -1.152 -6.720 1.00 3.10 C ATOM 38 CD1 LEU A 3 -9.507 -0.502 -6.276 1.00 41.34 C ATOM 39 CD2 LEU A 3 -8.281 -1.554 -8.186 1.00 21.23 C ATOM 0 H LEU A 3 -5.446 -2.449 -4.990 1.00 72.33 H new ATOM 0 HA LEU A 3 -5.580 -1.683 -7.076 1.00 24.35 H new ATOM 0 HB2 LEU A 3 -7.219 0.361 -5.574 1.00 71.21 H new ATOM 0 HB3 LEU A 3 -6.988 0.507 -7.305 1.00 71.21 H new ATOM 0 HG LEU A 3 -8.052 -2.052 -6.125 1.00 3.10 H new ATOM 0 HD11 LEU A 3 -10.335 -1.188 -6.452 1.00 41.34 H new ATOM 0 HD12 LEU A 3 -9.451 -0.266 -5.213 1.00 41.34 H new ATOM 0 HD13 LEU A 3 -9.668 0.414 -6.844 1.00 41.34 H new ATOM 0 HD21 LEU A 3 -9.126 -2.226 -8.336 1.00 21.23 H new ATOM 0 HD22 LEU A 3 -8.411 -0.664 -8.801 1.00 21.23 H new ATOM 0 HD23 LEU A 3 -7.359 -2.061 -8.472 1.00 21.23 H new ATOM 51 N PRO A 4 -3.324 -0.350 -6.845 1.00 71.51 N ATOM 52 CA PRO A 4 -2.167 0.496 -7.149 1.00 4.23 C ATOM 53 C PRO A 4 -2.240 1.099 -8.548 1.00 31.35 C ATOM 54 O PRO A 4 -1.535 2.059 -8.859 1.00 60.44 O ATOM 55 CB PRO A 4 -0.984 -0.469 -7.044 1.00 25.42 C ATOM 56 CG PRO A 4 -1.566 -1.813 -7.319 1.00 4.12 C ATOM 57 CD PRO A 4 -2.966 -1.777 -6.773 1.00 32.03 C ATOM 0 HA PRO A 4 -2.099 1.350 -6.475 1.00 4.23 H new ATOM 0 HB2 PRO A 4 -0.205 -0.220 -7.764 1.00 25.42 H new ATOM 0 HB3 PRO A 4 -0.528 -0.430 -6.055 1.00 25.42 H new ATOM 0 HG2 PRO A 4 -1.569 -2.026 -8.388 1.00 4.12 H new ATOM 0 HG3 PRO A 4 -0.980 -2.597 -6.840 1.00 4.12 H new ATOM 0 HD2 PRO A 4 -3.644 -2.392 -7.365 1.00 32.03 H new ATOM 0 HD3 PRO A 4 -3.008 -2.151 -5.750 1.00 32.03 H new ATOM 65 N LYS A 5 -3.098 0.530 -9.387 1.00 72.34 N ATOM 66 CA LYS A 5 -3.266 1.011 -10.753 1.00 40.24 C ATOM 67 C LYS A 5 -4.609 1.714 -10.921 1.00 52.24 C ATOM 68 O LYS A 5 -5.284 1.550 -11.939 1.00 13.34 O ATOM 69 CB LYS A 5 -3.160 -0.152 -11.743 1.00 3.44 C ATOM 70 CG LYS A 5 -3.657 -1.473 -11.184 1.00 35.25 C ATOM 71 CD LYS A 5 -3.403 -2.619 -12.149 1.00 4.50 C ATOM 72 CE LYS A 5 -4.700 -3.290 -12.572 1.00 31.33 C ATOM 73 NZ LYS A 5 -4.931 -4.564 -11.835 1.00 63.05 N ATOM 0 H LYS A 5 -3.689 -0.266 -9.145 1.00 72.34 H new ATOM 0 HA LYS A 5 -2.472 1.728 -10.959 1.00 40.24 H new ATOM 0 HB2 LYS A 5 -3.731 0.091 -12.639 1.00 3.44 H new ATOM 0 HB3 LYS A 5 -2.120 -0.265 -12.048 1.00 3.44 H new ATOM 0 HG2 LYS A 5 -3.160 -1.678 -10.236 1.00 35.25 H new ATOM 0 HG3 LYS A 5 -4.724 -1.402 -10.975 1.00 35.25 H new ATOM 0 HD2 LYS A 5 -2.882 -2.245 -13.030 1.00 4.50 H new ATOM 0 HD3 LYS A 5 -2.749 -3.353 -11.679 1.00 4.50 H new ATOM 0 HE2 LYS A 5 -5.535 -2.612 -12.395 1.00 31.33 H new ATOM 0 HE3 LYS A 5 -4.673 -3.490 -13.643 1.00 31.33 H new ATOM 0 HZ1 LYS A 5 -5.825 -4.991 -12.152 1.00 63.05 H new ATOM 0 HZ2 LYS A 5 -4.147 -5.221 -12.024 1.00 63.05 H new ATOM 0 HZ3 LYS A 5 -4.982 -4.370 -10.814 1.00 63.05 H new ATOM 87 N LEU A 6 -4.991 2.498 -9.919 1.00 61.02 N ATOM 88 CA LEU A 6 -6.254 3.228 -9.957 1.00 25.23 C ATOM 89 C LEU A 6 -6.466 3.878 -11.320 1.00 74.21 C ATOM 90 O LEU A 6 -7.587 3.925 -11.829 1.00 3.33 O ATOM 91 CB LEU A 6 -6.282 4.294 -8.861 1.00 5.44 C ATOM 92 CG LEU A 6 -7.156 3.985 -7.645 1.00 53.12 C ATOM 93 CD1 LEU A 6 -6.377 4.204 -6.357 1.00 75.24 C ATOM 94 CD2 LEU A 6 -8.414 4.841 -7.662 1.00 13.22 C ATOM 0 H LEU A 6 -4.445 2.645 -9.070 1.00 61.02 H new ATOM 0 HA LEU A 6 -7.062 2.517 -9.785 1.00 25.23 H new ATOM 0 HB2 LEU A 6 -5.261 4.459 -8.517 1.00 5.44 H new ATOM 0 HB3 LEU A 6 -6.625 5.230 -9.301 1.00 5.44 H new ATOM 0 HG LEU A 6 -7.452 2.937 -7.692 1.00 53.12 H new ATOM 0 HD11 LEU A 6 -7.016 3.979 -5.503 1.00 75.24 H new ATOM 0 HD12 LEU A 6 -5.507 3.548 -6.342 1.00 75.24 H new ATOM 0 HD13 LEU A 6 -6.050 5.242 -6.302 1.00 75.24 H new ATOM 0 HD21 LEU A 6 -9.024 4.608 -6.790 1.00 13.22 H new ATOM 0 HD22 LEU A 6 -8.137 5.895 -7.640 1.00 13.22 H new ATOM 0 HD23 LEU A 6 -8.983 4.634 -8.568 1.00 13.22 H new ATOM 106 N PHE A 7 -5.384 4.376 -11.908 1.00 64.41 N ATOM 107 CA PHE A 7 -5.451 5.022 -13.214 1.00 34.34 C ATOM 108 C PHE A 7 -4.515 4.340 -14.207 1.00 3.30 C ATOM 109 O PHE A 7 -4.547 4.626 -15.403 1.00 53.15 O ATOM 110 CB PHE A 7 -5.093 6.504 -13.092 1.00 2.22 C ATOM 111 CG PHE A 7 -5.865 7.387 -14.030 1.00 62.25 C ATOM 112 CD1 PHE A 7 -5.251 7.944 -15.141 1.00 12.35 C ATOM 113 CD2 PHE A 7 -7.204 7.659 -13.802 1.00 51.23 C ATOM 114 CE1 PHE A 7 -5.959 8.757 -16.007 1.00 21.34 C ATOM 115 CE2 PHE A 7 -7.917 8.470 -14.665 1.00 2.30 C ATOM 116 CZ PHE A 7 -7.293 9.021 -15.768 1.00 32.33 C ATOM 0 H PHE A 7 -4.449 4.345 -11.501 1.00 64.41 H new ATOM 0 HA PHE A 7 -6.472 4.932 -13.585 1.00 34.34 H new ATOM 0 HB2 PHE A 7 -5.274 6.830 -12.068 1.00 2.22 H new ATOM 0 HB3 PHE A 7 -4.027 6.629 -13.283 1.00 2.22 H new ATOM 0 HD1 PHE A 7 -4.208 7.741 -15.332 1.00 12.35 H new ATOM 0 HD2 PHE A 7 -7.696 7.233 -12.940 1.00 51.23 H new ATOM 0 HE1 PHE A 7 -5.469 9.185 -16.869 1.00 21.34 H new ATOM 0 HE2 PHE A 7 -8.961 8.673 -14.477 1.00 2.30 H new ATOM 0 HZ PHE A 7 -7.848 9.657 -16.442 1.00 32.33 H new ATOM 126 N ALA A 8 -3.680 3.438 -13.701 1.00 14.00 N ATOM 127 CA ALA A 8 -2.735 2.715 -14.543 1.00 35.43 C ATOM 128 C ALA A 8 -3.451 1.686 -15.412 1.00 43.34 C ATOM 129 O ALA A 8 -2.998 1.364 -16.511 1.00 23.11 O ATOM 130 CB ALA A 8 -1.676 2.038 -13.686 1.00 3.23 C ATOM 0 H ALA A 8 -3.639 3.191 -12.712 1.00 14.00 H new ATOM 0 HA ALA A 8 -2.249 3.434 -15.202 1.00 35.43 H new ATOM 0 HB1 ALA A 8 -0.977 1.502 -14.328 1.00 3.23 H new ATOM 0 HB2 ALA A 8 -1.137 2.791 -13.112 1.00 3.23 H new ATOM 0 HB3 ALA A 8 -2.155 1.335 -13.004 1.00 3.23 H new ATOM 136 N LYS A 9 -4.571 1.173 -14.914 1.00 45.21 N ATOM 137 CA LYS A 9 -5.350 0.181 -15.645 1.00 42.22 C ATOM 138 C LYS A 9 -6.357 0.855 -16.571 1.00 52.31 C ATOM 139 O LYS A 9 -6.662 0.344 -17.649 1.00 33.00 O ATOM 140 CB LYS A 9 -6.079 -0.745 -14.669 1.00 64.33 C ATOM 141 CG LYS A 9 -6.995 -0.013 -13.704 1.00 45.11 C ATOM 142 CD LYS A 9 -8.412 -0.559 -13.757 1.00 44.43 C ATOM 143 CE LYS A 9 -8.557 -1.815 -12.912 1.00 13.41 C ATOM 144 NZ LYS A 9 -8.405 -3.052 -13.726 1.00 75.04 N ATOM 0 H LYS A 9 -4.960 1.428 -14.006 1.00 45.21 H new ATOM 0 HA LYS A 9 -4.663 -0.409 -16.252 1.00 42.22 H new ATOM 0 HB2 LYS A 9 -6.666 -1.467 -15.236 1.00 64.33 H new ATOM 0 HB3 LYS A 9 -5.342 -1.311 -14.099 1.00 64.33 H new ATOM 0 HG2 LYS A 9 -6.606 -0.106 -12.690 1.00 45.11 H new ATOM 0 HG3 LYS A 9 -7.004 1.050 -13.945 1.00 45.11 H new ATOM 0 HD2 LYS A 9 -9.109 0.201 -13.404 1.00 44.43 H new ATOM 0 HD3 LYS A 9 -8.679 -0.781 -14.790 1.00 44.43 H new ATOM 0 HE2 LYS A 9 -7.809 -1.808 -12.119 1.00 13.41 H new ATOM 0 HE3 LYS A 9 -9.534 -1.816 -12.428 1.00 13.41 H new ATOM 0 HZ1 LYS A 9 -8.627 -3.882 -13.141 1.00 75.04 H new ATOM 0 HZ2 LYS A 9 -9.055 -3.016 -14.537 1.00 75.04 H new ATOM 0 HZ3 LYS A 9 -7.426 -3.123 -14.070 1.00 75.04 H new ATOM 158 N ILE A 10 -6.869 2.005 -16.145 1.00 2.14 N ATOM 159 CA ILE A 10 -7.839 2.749 -16.937 1.00 54.53 C ATOM 160 C ILE A 10 -7.174 3.419 -18.134 1.00 45.44 C ATOM 161 O ILE A 10 -7.811 3.661 -19.160 1.00 14.02 O ATOM 162 CB ILE A 10 -8.551 3.823 -16.093 1.00 32.11 C ATOM 163 CG1 ILE A 10 -7.692 5.086 -16.004 1.00 71.14 C ATOM 164 CG2 ILE A 10 -8.858 3.286 -14.703 1.00 21.12 C ATOM 165 CD1 ILE A 10 -7.987 6.095 -17.092 1.00 71.33 C ATOM 0 H ILE A 10 -6.628 2.441 -15.255 1.00 2.14 H new ATOM 0 HA ILE A 10 -8.576 2.028 -17.290 1.00 54.53 H new ATOM 0 HB ILE A 10 -9.492 4.080 -16.578 1.00 32.11 H new ATOM 0 HG12 ILE A 10 -7.849 5.555 -15.033 1.00 71.14 H new ATOM 0 HG13 ILE A 10 -6.640 4.805 -16.056 1.00 71.14 H new ATOM 0 HG21 ILE A 10 -9.361 4.056 -14.118 1.00 21.12 H new ATOM 0 HG22 ILE A 10 -9.505 2.412 -14.785 1.00 21.12 H new ATOM 0 HG23 ILE A 10 -7.928 3.004 -14.208 1.00 21.12 H new ATOM 0 HD11 ILE A 10 -7.342 6.964 -16.967 1.00 71.33 H new ATOM 0 HD12 ILE A 10 -7.802 5.643 -18.067 1.00 71.33 H new ATOM 0 HD13 ILE A 10 -9.030 6.405 -17.028 1.00 71.33 H new ATOM 177 N THR A 11 -5.885 3.717 -17.998 1.00 62.43 N ATOM 178 CA THR A 11 -5.131 4.358 -19.068 1.00 72.12 C ATOM 179 C THR A 11 -4.599 3.329 -20.059 1.00 25.12 C ATOM 180 O THR A 11 -3.847 2.426 -19.689 1.00 13.31 O ATOM 181 CB THR A 11 -3.951 5.177 -18.512 1.00 31.45 C ATOM 182 OG1 THR A 11 -3.201 4.386 -17.583 1.00 60.30 O ATOM 183 CG2 THR A 11 -4.446 6.441 -17.825 1.00 23.21 C ATOM 0 H THR A 11 -5.342 3.524 -17.157 1.00 62.43 H new ATOM 0 HA THR A 11 -5.820 5.030 -19.581 1.00 72.12 H new ATOM 0 HB THR A 11 -3.310 5.463 -19.346 1.00 31.45 H new ATOM 0 HG1 THR A 11 -3.627 4.425 -16.701 1.00 60.30 H new ATOM 0 HG21 THR A 11 -3.595 7.003 -17.440 1.00 23.21 H new ATOM 0 HG22 THR A 11 -4.992 7.055 -18.542 1.00 23.21 H new ATOM 0 HG23 THR A 11 -5.106 6.172 -17.000 1.00 23.21 H new ATOM 191 N LYS A 12 -4.991 3.470 -21.320 1.00 53.42 N ATOM 192 CA LYS A 12 -4.552 2.554 -22.366 1.00 40.31 C ATOM 193 C LYS A 12 -3.792 3.300 -23.458 1.00 71.05 C ATOM 194 O LYS A 12 -3.603 2.784 -24.560 1.00 44.23 O ATOM 195 CB LYS A 12 -5.754 1.826 -22.972 1.00 64.23 C ATOM 196 CG LYS A 12 -6.945 2.731 -23.233 1.00 35.44 C ATOM 197 CD LYS A 12 -6.692 3.664 -24.404 1.00 45.22 C ATOM 198 CE LYS A 12 -7.868 3.682 -25.368 1.00 14.54 C ATOM 199 NZ LYS A 12 -7.795 2.570 -26.354 1.00 61.43 N ATOM 0 H LYS A 12 -5.613 4.211 -21.643 1.00 53.42 H new ATOM 0 HA LYS A 12 -3.881 1.822 -21.916 1.00 40.31 H new ATOM 0 HB2 LYS A 12 -5.451 1.359 -23.909 1.00 64.23 H new ATOM 0 HB3 LYS A 12 -6.059 1.023 -22.300 1.00 64.23 H new ATOM 0 HG2 LYS A 12 -7.827 2.123 -23.435 1.00 35.44 H new ATOM 0 HG3 LYS A 12 -7.160 3.317 -22.340 1.00 35.44 H new ATOM 0 HD2 LYS A 12 -6.509 4.673 -24.034 1.00 45.22 H new ATOM 0 HD3 LYS A 12 -5.792 3.350 -24.933 1.00 45.22 H new ATOM 0 HE2 LYS A 12 -8.799 3.608 -24.806 1.00 14.54 H new ATOM 0 HE3 LYS A 12 -7.889 4.635 -25.897 1.00 14.54 H new ATOM 0 HZ1 LYS A 12 -8.615 2.618 -26.993 1.00 61.43 H new ATOM 0 HZ2 LYS A 12 -6.919 2.654 -26.908 1.00 61.43 H new ATOM 0 HZ3 LYS A 12 -7.800 1.660 -25.851 1.00 61.43 H new ATOM 213 N LYS A 13 -3.357 4.516 -23.146 1.00 14.01 N ATOM 214 CA LYS A 13 -2.615 5.332 -24.099 1.00 54.42 C ATOM 215 C LYS A 13 -1.128 5.350 -23.759 1.00 75.43 C ATOM 216 O LYS A 13 -0.314 4.760 -24.468 1.00 24.04 O ATOM 217 CB LYS A 13 -3.163 6.761 -24.113 1.00 2.41 C ATOM 218 CG LYS A 13 -4.519 6.900 -23.443 1.00 23.23 C ATOM 219 CD LYS A 13 -5.193 8.210 -23.813 1.00 43.31 C ATOM 220 CE LYS A 13 -5.915 8.108 -25.148 1.00 21.22 C ATOM 221 NZ LYS A 13 -5.056 8.555 -26.279 1.00 61.20 N ATOM 0 H LYS A 13 -3.506 4.958 -22.239 1.00 14.01 H new ATOM 0 HA LYS A 13 -2.738 4.892 -25.089 1.00 54.42 H new ATOM 0 HB2 LYS A 13 -2.452 7.419 -23.614 1.00 2.41 H new ATOM 0 HB3 LYS A 13 -3.241 7.101 -25.146 1.00 2.41 H new ATOM 0 HG2 LYS A 13 -5.157 6.066 -23.735 1.00 23.23 H new ATOM 0 HG3 LYS A 13 -4.398 6.845 -22.361 1.00 23.23 H new ATOM 0 HD2 LYS A 13 -5.903 8.487 -23.034 1.00 43.31 H new ATOM 0 HD3 LYS A 13 -4.447 9.003 -23.861 1.00 43.31 H new ATOM 0 HE2 LYS A 13 -6.227 7.077 -25.314 1.00 21.22 H new ATOM 0 HE3 LYS A 13 -6.821 8.714 -25.118 1.00 21.22 H new ATOM 0 HZ1 LYS A 13 -5.531 9.324 -26.793 1.00 61.20 H new ATOM 0 HZ2 LYS A 13 -4.145 8.896 -25.910 1.00 61.20 H new ATOM 0 HZ3 LYS A 13 -4.891 7.757 -26.926 1.00 61.20 H new ATOM 235 N ASN A 14 -0.783 6.028 -22.670 1.00 41.30 N ATOM 236 CA ASN A 14 0.606 6.121 -22.236 1.00 3.00 C ATOM 237 C ASN A 14 1.165 4.741 -21.901 1.00 51.33 C ATOM 238 O ASN A 14 2.379 4.548 -21.849 1.00 41.20 O ATOM 239 CB ASN A 14 0.722 7.039 -21.018 1.00 15.43 C ATOM 240 CG ASN A 14 1.493 8.309 -21.322 1.00 3.04 C ATOM 241 OD1 ASN A 14 1.163 9.041 -22.255 1.00 10.13 O ATOM 242 ND2 ASN A 14 2.528 8.575 -20.533 1.00 11.41 N ATOM 0 H ASN A 14 -1.446 6.521 -22.072 1.00 41.30 H new ATOM 0 HA ASN A 14 1.189 6.541 -23.056 1.00 3.00 H new ATOM 0 HB2 ASN A 14 -0.276 7.299 -20.666 1.00 15.43 H new ATOM 0 HB3 ASN A 14 1.216 6.503 -20.208 1.00 15.43 H new ATOM 0 HD21 ASN A 14 3.086 9.415 -20.689 1.00 11.41 H new ATOM 0 HD22 ASN A 14 2.765 7.940 -19.771 1.00 11.41 H new ATOM 249 N MET A 15 0.270 3.785 -21.676 1.00 54.21 N ATOM 250 CA MET A 15 0.673 2.423 -21.348 1.00 63.34 C ATOM 251 C MET A 15 1.529 1.827 -22.461 1.00 62.35 C ATOM 252 O MET A 15 2.633 1.341 -22.216 1.00 1.31 O ATOM 253 CB MET A 15 -0.558 1.546 -21.111 1.00 51.32 C ATOM 254 CG MET A 15 -0.233 0.195 -20.495 1.00 1.41 C ATOM 255 SD MET A 15 -0.846 0.037 -18.806 1.00 65.35 S ATOM 256 CE MET A 15 -0.063 -1.495 -18.305 1.00 55.32 C ATOM 0 H MET A 15 -0.739 3.929 -21.715 1.00 54.21 H new ATOM 0 HA MET A 15 1.267 2.457 -20.435 1.00 63.34 H new ATOM 0 HB2 MET A 15 -1.251 2.076 -20.458 1.00 51.32 H new ATOM 0 HB3 MET A 15 -1.070 1.389 -22.060 1.00 51.32 H new ATOM 0 HG2 MET A 15 -0.666 -0.594 -21.110 1.00 1.41 H new ATOM 0 HG3 MET A 15 0.847 0.048 -20.501 1.00 1.41 H new ATOM 0 HE1 MET A 15 -0.346 -1.729 -17.279 1.00 55.32 H new ATOM 0 HE2 MET A 15 -0.386 -2.301 -18.964 1.00 55.32 H new ATOM 0 HE3 MET A 15 1.020 -1.388 -18.368 1.00 55.32 H new ATOM 266 N ALA A 16 1.012 1.867 -23.685 1.00 64.42 N ATOM 267 CA ALA A 16 1.730 1.332 -24.836 1.00 4.05 C ATOM 268 C ALA A 16 2.853 2.270 -25.267 1.00 15.22 C ATOM 269 O ALA A 16 3.575 1.992 -26.225 1.00 34.33 O ATOM 270 CB ALA A 16 0.770 1.088 -25.990 1.00 43.54 C ATOM 0 H ALA A 16 0.099 2.264 -23.905 1.00 64.42 H new ATOM 0 HA ALA A 16 2.178 0.382 -24.544 1.00 4.05 H new ATOM 0 HB1 ALA A 16 1.320 0.689 -26.842 1.00 43.54 H new ATOM 0 HB2 ALA A 16 0.007 0.373 -25.683 1.00 43.54 H new ATOM 0 HB3 ALA A 16 0.295 2.027 -26.273 1.00 43.54 H new ATOM 276 N HIS A 17 2.993 3.384 -24.554 1.00 64.44 N ATOM 277 CA HIS A 17 4.028 4.364 -24.864 1.00 64.41 C ATOM 278 C HIS A 17 5.174 4.280 -23.860 1.00 13.24 C ATOM 279 O HIS A 17 6.272 4.776 -24.114 1.00 20.52 O ATOM 280 CB HIS A 17 3.440 5.775 -24.868 1.00 34.31 C ATOM 281 CG HIS A 17 3.444 6.422 -26.219 1.00 34.24 C ATOM 282 ND1 HIS A 17 2.438 6.238 -27.144 1.00 40.31 N ATOM 283 CD2 HIS A 17 4.338 7.257 -26.798 1.00 21.54 C ATOM 284 CE1 HIS A 17 2.715 6.931 -28.235 1.00 34.34 C ATOM 285 NE2 HIS A 17 3.862 7.558 -28.050 1.00 2.00 N ATOM 0 H HIS A 17 2.403 3.630 -23.759 1.00 64.44 H new ATOM 0 HA HIS A 17 4.420 4.140 -25.856 1.00 64.41 H new ATOM 0 HB2 HIS A 17 2.416 5.734 -24.497 1.00 34.31 H new ATOM 0 HB3 HIS A 17 4.006 6.397 -24.175 1.00 34.31 H new ATOM 0 HD2 HIS A 17 5.255 7.619 -26.357 1.00 21.54 H new ATOM 0 HE1 HIS A 17 2.107 6.977 -29.126 1.00 34.34 H new ATOM 0 HE2 HIS A 17 4.320 8.167 -28.728 1.00 2.00 H new ATOM 293 N ILE A 18 4.909 3.652 -22.719 1.00 62.11 N ATOM 294 CA ILE A 18 5.918 3.504 -21.677 1.00 71.03 C ATOM 295 C ILE A 18 7.202 2.900 -22.237 1.00 14.31 C ATOM 296 O ILE A 18 8.303 3.308 -21.868 1.00 63.22 O ATOM 297 CB ILE A 18 5.409 2.621 -20.523 1.00 24.24 C ATOM 298 CG1 ILE A 18 5.251 1.173 -20.991 1.00 22.33 C ATOM 299 CG2 ILE A 18 4.090 3.157 -19.987 1.00 4.21 C ATOM 300 CD1 ILE A 18 4.364 0.341 -20.092 1.00 34.32 C ATOM 0 H ILE A 18 4.005 3.238 -22.493 1.00 62.11 H new ATOM 0 HA ILE A 18 6.126 4.503 -21.295 1.00 71.03 H new ATOM 0 HB ILE A 18 6.142 2.645 -19.717 1.00 24.24 H new ATOM 0 HG12 ILE A 18 4.838 1.169 -22.000 1.00 22.33 H new ATOM 0 HG13 ILE A 18 6.235 0.708 -21.047 1.00 22.33 H new ATOM 0 HG21 ILE A 18 3.743 2.522 -19.172 1.00 4.21 H new ATOM 0 HG22 ILE A 18 4.233 4.173 -19.620 1.00 4.21 H new ATOM 0 HG23 ILE A 18 3.347 3.160 -20.785 1.00 4.21 H new ATOM 0 HD11 ILE A 18 4.297 -0.674 -20.485 1.00 34.32 H new ATOM 0 HD12 ILE A 18 4.787 0.314 -19.088 1.00 34.32 H new ATOM 0 HD13 ILE A 18 3.368 0.782 -20.055 1.00 34.32 H new ATOM 312 N ARG A 19 7.051 1.928 -23.130 1.00 44.14 N ATOM 313 CA ARG A 19 8.199 1.268 -23.742 1.00 13.41 C ATOM 314 C ARG A 19 9.013 2.255 -24.574 1.00 21.30 C ATOM 315 O ARG A 19 8.620 2.620 -25.682 1.00 14.44 O ATOM 316 CB ARG A 19 7.736 0.104 -24.620 1.00 4.03 C ATOM 317 CG ARG A 19 8.509 -1.183 -24.381 1.00 41.11 C ATOM 318 CD ARG A 19 7.602 -2.290 -23.867 1.00 4.14 C ATOM 319 NE ARG A 19 8.278 -3.142 -22.891 1.00 53.41 N ATOM 320 CZ ARG A 19 8.427 -2.818 -21.612 1.00 1.35 C ATOM 321 NH1 ARG A 19 7.951 -1.667 -21.155 1.00 70.44 N ATOM 322 NH2 ARG A 19 9.054 -3.646 -20.785 1.00 55.41 N ATOM 0 H ARG A 19 6.146 1.580 -23.446 1.00 44.14 H new ATOM 0 HA ARG A 19 8.833 0.882 -22.944 1.00 13.41 H new ATOM 0 HB2 ARG A 19 6.677 -0.079 -24.438 1.00 4.03 H new ATOM 0 HB3 ARG A 19 7.835 0.388 -25.668 1.00 4.03 H new ATOM 0 HG2 ARG A 19 8.984 -1.501 -25.309 1.00 41.11 H new ATOM 0 HG3 ARG A 19 9.307 -1.001 -23.661 1.00 41.11 H new ATOM 0 HD2 ARG A 19 6.715 -1.850 -23.411 1.00 4.14 H new ATOM 0 HD3 ARG A 19 7.261 -2.898 -24.705 1.00 4.14 H new ATOM 0 HE ARG A 19 8.656 -4.034 -23.210 1.00 53.41 H new ATOM 0 HH11 ARG A 19 7.469 -1.028 -21.787 1.00 70.44 H new ATOM 0 HH12 ARG A 19 8.067 -1.421 -20.172 1.00 70.44 H new ATOM 0 HH21 ARG A 19 9.422 -4.532 -21.132 1.00 55.41 H new ATOM 0 HH22 ARG A 19 9.168 -3.396 -19.803 1.00 55.41 H new TER 336 ARG A 19