USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 192 hydrogens (9 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 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -107:sc= 0.0198 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.232 X(o=-0.23,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 0.414 -0.673 -0.006 1.00 53.04 N HETATM 2 CN FME A 1 1.081 0.024 0.988 1.00 13.21 C HETATM 3 O1 FME A 1 2.154 0.557 0.835 1.00 43.24 O HETATM 4 CA FME A 1 0.944 -0.530 -1.384 1.00 24.51 C HETATM 5 CB FME A 1 0.615 -1.759 -2.262 1.00 71.33 C HETATM 6 CG FME A 1 1.412 -1.840 -3.578 1.00 52.11 C HETATM 7 SD FME A 1 0.739 -3.197 -4.595 1.00 60.43 S HETATM 8 CE FME A 1 1.970 -3.148 -5.928 1.00 3.11 C HETATM 9 C FME A 1 0.609 0.819 -2.017 1.00 34.00 C HETATM 10 O FME A 1 -0.553 1.162 -2.233 1.00 51.21 O HETATM 0 HG3 FME A 1 1.345 -0.895 -4.118 1.00 52.11 H new HETATM 0 HG2 FME A 1 2.468 -2.013 -3.369 1.00 52.11 H new HETATM 0 HE3 FME A 1 1.736 -3.914 -6.668 1.00 3.11 H new HETATM 0 HE2 FME A 1 1.953 -2.167 -6.403 1.00 3.11 H new HETATM 0 HE1 FME A 1 2.961 -3.333 -5.515 1.00 3.11 H new HETATM 0 HCN FME A 1 0.609 0.096 1.968 1.00 13.21 H new HETATM 0 HB3 FME A 1 0.803 -2.663 -1.683 1.00 71.33 H new HETATM 0 HB2 FME A 1 -0.449 -1.746 -2.497 1.00 71.33 H new HETATM 0 HA FME A 1 2.031 -0.519 -1.310 1.00 24.51 H new HETATM 0 H FME A 1 -0.399 -1.254 0.199 1.00 53.04 H new ATOM 20 N GLU A 2 1.658 1.572 -2.334 1.00 35.24 N ATOM 21 CA GLU A 2 1.498 2.875 -2.967 1.00 51.33 C ATOM 22 C GLU A 2 0.550 3.759 -2.162 1.00 40.40 C ATOM 23 O GLU A 2 -0.413 4.307 -2.699 1.00 73.41 O ATOM 24 CB GLU A 2 0.972 2.712 -4.395 1.00 14.22 C ATOM 25 CG GLU A 2 1.966 2.057 -5.339 1.00 33.12 C ATOM 26 CD GLU A 2 1.509 2.094 -6.784 1.00 43.34 C ATOM 27 OE1 GLU A 2 2.100 1.369 -7.611 1.00 64.24 O ATOM 28 OE2 GLU A 2 0.562 2.849 -7.089 1.00 31.33 O ATOM 0 H GLU A 2 2.627 1.302 -2.163 1.00 35.24 H new ATOM 0 HA GLU A 2 2.475 3.356 -3.000 1.00 51.33 H new ATOM 0 HB2 GLU A 2 0.060 2.116 -4.371 1.00 14.22 H new ATOM 0 HB3 GLU A 2 0.702 3.692 -4.788 1.00 14.22 H new ATOM 0 HG2 GLU A 2 2.929 2.561 -5.253 1.00 33.12 H new ATOM 0 HG3 GLU A 2 2.120 1.021 -5.037 1.00 33.12 H new ATOM 35 N PHE A 3 0.830 3.894 -0.870 1.00 21.11 N ATOM 36 CA PHE A 3 0.002 4.710 0.011 1.00 65.21 C ATOM 37 C PHE A 3 0.676 6.047 0.305 1.00 13.13 C ATOM 38 O PHE A 3 0.009 7.040 0.598 1.00 31.55 O ATOM 39 CB PHE A 3 -0.274 3.966 1.319 1.00 1.23 C ATOM 40 CG PHE A 3 -1.190 4.709 2.249 1.00 3.42 C ATOM 41 CD1 PHE A 3 -2.358 5.286 1.778 1.00 32.11 C ATOM 42 CD2 PHE A 3 -0.882 4.832 3.595 1.00 62.04 C ATOM 43 CE1 PHE A 3 -3.203 5.970 2.631 1.00 14.33 C ATOM 44 CE2 PHE A 3 -1.723 5.515 4.453 1.00 72.35 C ATOM 45 CZ PHE A 3 -2.885 6.086 3.970 1.00 23.41 C ATOM 0 H PHE A 3 1.624 3.449 -0.410 1.00 21.11 H new ATOM 0 HA PHE A 3 -0.944 4.903 -0.495 1.00 65.21 H new ATOM 0 HB2 PHE A 3 -0.712 2.995 1.090 1.00 1.23 H new ATOM 0 HB3 PHE A 3 0.672 3.777 1.827 1.00 1.23 H new ATOM 0 HD1 PHE A 3 -2.611 5.200 0.732 1.00 32.11 H new ATOM 0 HD2 PHE A 3 0.026 4.389 3.978 1.00 62.04 H new ATOM 0 HE1 PHE A 3 -4.111 6.414 2.251 1.00 14.33 H new ATOM 0 HE2 PHE A 3 -1.472 5.602 5.500 1.00 72.35 H new ATOM 0 HZ PHE A 3 -3.543 6.622 4.638 1.00 23.41 H new ATOM 55 N VAL A 4 2.003 6.065 0.225 1.00 15.14 N ATOM 56 CA VAL A 4 2.767 7.279 0.482 1.00 4.54 C ATOM 57 C VAL A 4 3.372 7.831 -0.804 1.00 74.00 C ATOM 58 O VAL A 4 3.673 9.020 -0.900 1.00 40.22 O ATOM 59 CB VAL A 4 3.896 7.027 1.500 1.00 50.22 C ATOM 60 CG1 VAL A 4 3.328 6.888 2.904 1.00 60.10 C ATOM 61 CG2 VAL A 4 4.694 5.791 1.114 1.00 43.14 C ATOM 0 H VAL A 4 2.571 5.252 -0.016 1.00 15.14 H new ATOM 0 HA VAL A 4 2.071 8.009 0.895 1.00 4.54 H new ATOM 0 HB VAL A 4 4.569 7.884 1.490 1.00 50.22 H new ATOM 0 HG11 VAL A 4 4.140 6.710 3.609 1.00 60.10 H new ATOM 0 HG12 VAL A 4 2.804 7.804 3.177 1.00 60.10 H new ATOM 0 HG13 VAL A 4 2.632 6.050 2.934 1.00 60.10 H new ATOM 0 HG21 VAL A 4 5.487 5.628 1.843 1.00 43.14 H new ATOM 0 HG22 VAL A 4 4.034 4.923 1.095 1.00 43.14 H new ATOM 0 HG23 VAL A 4 5.133 5.935 0.127 1.00 43.14 H new ATOM 71 N ALA A 5 3.546 6.958 -1.791 1.00 54.31 N ATOM 72 CA ALA A 5 4.111 7.358 -3.073 1.00 45.35 C ATOM 73 C ALA A 5 3.378 8.567 -3.644 1.00 75.25 C ATOM 74 O ALA A 5 3.962 9.381 -4.359 1.00 44.10 O ATOM 75 CB ALA A 5 4.065 6.197 -4.056 1.00 0.40 C ATOM 0 H ALA A 5 3.304 5.969 -1.727 1.00 54.31 H new ATOM 0 HA ALA A 5 5.151 7.641 -2.910 1.00 45.35 H new ATOM 0 HB1 ALA A 5 4.490 6.510 -5.009 1.00 0.40 H new ATOM 0 HB2 ALA A 5 4.641 5.361 -3.659 1.00 0.40 H new ATOM 0 HB3 ALA A 5 3.031 5.887 -4.205 1.00 0.40 H new ATOM 81 N LYS A 6 2.092 8.678 -3.326 1.00 24.43 N ATOM 82 CA LYS A 6 1.277 9.787 -3.806 1.00 63.00 C ATOM 83 C LYS A 6 1.018 10.795 -2.691 1.00 31.54 C ATOM 84 O LYS A 6 1.000 12.004 -2.924 1.00 61.21 O ATOM 85 CB LYS A 6 -0.052 9.268 -4.358 1.00 53.25 C ATOM 86 CG LYS A 6 -0.951 10.362 -4.909 1.00 4.21 C ATOM 87 CD LYS A 6 -2.398 10.156 -4.495 1.00 10.11 C ATOM 88 CE LYS A 6 -3.117 11.483 -4.302 1.00 61.41 C ATOM 89 NZ LYS A 6 -2.870 12.056 -2.950 1.00 60.20 N ATOM 0 H LYS A 6 1.592 8.012 -2.737 1.00 24.43 H new ATOM 0 HA LYS A 6 1.824 10.288 -4.604 1.00 63.00 H new ATOM 0 HB2 LYS A 6 0.150 8.544 -5.147 1.00 53.25 H new ATOM 0 HB3 LYS A 6 -0.582 8.738 -3.567 1.00 53.25 H new ATOM 0 HG2 LYS A 6 -0.605 11.332 -4.553 1.00 4.21 H new ATOM 0 HG3 LYS A 6 -0.882 10.378 -5.997 1.00 4.21 H new ATOM 0 HD2 LYS A 6 -2.914 9.568 -5.254 1.00 10.11 H new ATOM 0 HD3 LYS A 6 -2.434 9.583 -3.568 1.00 10.11 H new ATOM 0 HE2 LYS A 6 -2.785 12.190 -5.062 1.00 61.41 H new ATOM 0 HE3 LYS A 6 -4.188 11.340 -4.446 1.00 61.41 H new ATOM 0 HZ1 LYS A 6 -3.728 11.960 -2.370 1.00 60.20 H new ATOM 0 HZ2 LYS A 6 -2.086 11.546 -2.495 1.00 60.20 H new ATOM 0 HZ3 LYS A 6 -2.623 13.062 -3.039 1.00 60.20 H new ATOM 103 N LEU A 7 0.819 10.290 -1.478 1.00 74.52 N ATOM 104 CA LEU A 7 0.562 11.146 -0.325 1.00 72.14 C ATOM 105 C LEU A 7 1.751 12.060 -0.051 1.00 3.34 C ATOM 106 O LEU A 7 1.637 13.284 -0.125 1.00 22.14 O ATOM 107 CB LEU A 7 0.262 10.295 0.910 1.00 52.10 C ATOM 108 CG LEU A 7 -0.770 10.866 1.884 1.00 44.12 C ATOM 109 CD1 LEU A 7 -0.273 12.173 2.482 1.00 41.23 C ATOM 110 CD2 LEU A 7 -2.106 11.071 1.186 1.00 72.34 C ATOM 0 H LEU A 7 0.831 9.292 -1.268 1.00 74.52 H new ATOM 0 HA LEU A 7 -0.305 11.767 -0.550 1.00 72.14 H new ATOM 0 HB2 LEU A 7 -0.085 9.317 0.577 1.00 52.10 H new ATOM 0 HB3 LEU A 7 1.194 10.135 1.452 1.00 52.10 H new ATOM 0 HG LEU A 7 -0.912 10.150 2.694 1.00 44.12 H new ATOM 0 HD11 LEU A 7 -1.020 12.565 3.172 1.00 41.23 H new ATOM 0 HD12 LEU A 7 0.659 11.996 3.018 1.00 41.23 H new ATOM 0 HD13 LEU A 7 -0.102 12.896 1.685 1.00 41.23 H new ATOM 0 HD21 LEU A 7 -2.828 11.478 1.894 1.00 72.34 H new ATOM 0 HD22 LEU A 7 -1.980 11.767 0.356 1.00 72.34 H new ATOM 0 HD23 LEU A 7 -2.469 10.116 0.807 1.00 72.34 H new ATOM 122 N PHE A 8 2.893 11.458 0.265 1.00 42.31 N ATOM 123 CA PHE A 8 4.105 12.218 0.550 1.00 51.35 C ATOM 124 C PHE A 8 4.440 13.159 -0.604 1.00 1.31 C ATOM 125 O PHE A 8 4.814 14.313 -0.391 1.00 31.00 O ATOM 126 CB PHE A 8 5.278 11.271 0.807 1.00 62.51 C ATOM 127 CG PHE A 8 5.385 10.824 2.237 1.00 63.32 C ATOM 128 CD1 PHE A 8 4.263 10.399 2.930 1.00 63.23 C ATOM 129 CD2 PHE A 8 6.608 10.829 2.888 1.00 2.13 C ATOM 130 CE1 PHE A 8 4.358 9.987 4.246 1.00 65.33 C ATOM 131 CE2 PHE A 8 6.710 10.418 4.204 1.00 74.32 C ATOM 132 CZ PHE A 8 5.583 9.997 4.884 1.00 42.23 C ATOM 0 H PHE A 8 3.005 10.446 0.330 1.00 42.31 H new ATOM 0 HA PHE A 8 3.927 12.816 1.444 1.00 51.35 H new ATOM 0 HB2 PHE A 8 5.174 10.394 0.167 1.00 62.51 H new ATOM 0 HB3 PHE A 8 6.205 11.767 0.519 1.00 62.51 H new ATOM 0 HD1 PHE A 8 3.303 10.390 2.436 1.00 63.23 H new ATOM 0 HD2 PHE A 8 7.492 11.158 2.361 1.00 2.13 H new ATOM 0 HE1 PHE A 8 3.476 9.658 4.775 1.00 65.33 H new ATOM 0 HE2 PHE A 8 7.669 10.426 4.700 1.00 74.32 H new ATOM 0 HZ PHE A 8 5.660 9.676 5.912 1.00 42.23 H new ATOM 142 N LYS A 9 4.304 12.658 -1.827 1.00 2.21 N ATOM 143 CA LYS A 9 4.591 13.452 -3.016 1.00 3.02 C ATOM 144 C LYS A 9 3.627 14.628 -3.131 1.00 12.13 C ATOM 145 O LYS A 9 3.999 15.705 -3.597 1.00 15.42 O ATOM 146 CB LYS A 9 4.501 12.580 -4.270 1.00 50.23 C ATOM 147 CG LYS A 9 5.801 11.874 -4.615 1.00 51.44 C ATOM 148 CD LYS A 9 5.769 11.303 -6.023 1.00 35.00 C ATOM 149 CE LYS A 9 7.170 11.031 -6.546 1.00 65.05 C ATOM 150 NZ LYS A 9 7.147 10.260 -7.821 1.00 10.35 N ATOM 0 H LYS A 9 3.997 11.705 -2.021 1.00 2.21 H new ATOM 0 HA LYS A 9 5.604 13.844 -2.925 1.00 3.02 H new ATOM 0 HB2 LYS A 9 3.719 11.834 -4.128 1.00 50.23 H new ATOM 0 HB3 LYS A 9 4.200 13.201 -5.113 1.00 50.23 H new ATOM 0 HG2 LYS A 9 6.631 12.574 -4.524 1.00 51.44 H new ATOM 0 HG3 LYS A 9 5.981 11.071 -3.900 1.00 51.44 H new ATOM 0 HD2 LYS A 9 5.192 10.379 -6.029 1.00 35.00 H new ATOM 0 HD3 LYS A 9 5.260 12.001 -6.688 1.00 35.00 H new ATOM 0 HE2 LYS A 9 7.689 11.977 -6.703 1.00 65.05 H new ATOM 0 HE3 LYS A 9 7.736 10.477 -5.797 1.00 65.05 H new ATOM 0 HZ1 LYS A 9 8.122 10.095 -8.145 1.00 10.35 H new ATOM 0 HZ2 LYS A 9 6.674 9.347 -7.666 1.00 10.35 H new ATOM 0 HZ3 LYS A 9 6.629 10.799 -8.544 1.00 10.35 H new ATOM 164 N PHE A 10 2.387 14.415 -2.702 1.00 2.02 N ATOM 165 CA PHE A 10 1.370 15.458 -2.756 1.00 55.02 C ATOM 166 C PHE A 10 1.804 16.684 -1.958 1.00 35.45 C ATOM 167 O PHE A 10 1.685 17.817 -2.424 1.00 72.33 O ATOM 168 CB PHE A 10 0.038 14.930 -2.218 1.00 23.31 C ATOM 169 CG PHE A 10 -1.127 15.832 -2.510 1.00 23.15 C ATOM 170 CD1 PHE A 10 -1.951 15.591 -3.596 1.00 75.14 C ATOM 171 CD2 PHE A 10 -1.397 16.921 -1.697 1.00 5.30 C ATOM 172 CE1 PHE A 10 -3.025 16.419 -3.867 1.00 64.14 C ATOM 173 CE2 PHE A 10 -2.468 17.752 -1.963 1.00 13.43 C ATOM 174 CZ PHE A 10 -3.283 17.502 -3.050 1.00 25.31 C ATOM 0 H PHE A 10 2.063 13.529 -2.313 1.00 2.02 H new ATOM 0 HA PHE A 10 1.242 15.752 -3.798 1.00 55.02 H new ATOM 0 HB2 PHE A 10 -0.156 13.948 -2.650 1.00 23.31 H new ATOM 0 HB3 PHE A 10 0.120 14.793 -1.140 1.00 23.31 H new ATOM 0 HD1 PHE A 10 -1.753 14.746 -4.239 1.00 75.14 H new ATOM 0 HD2 PHE A 10 -0.763 17.122 -0.846 1.00 5.30 H new ATOM 0 HE1 PHE A 10 -3.661 16.219 -4.717 1.00 64.14 H new ATOM 0 HE2 PHE A 10 -2.668 18.597 -1.321 1.00 13.43 H new ATOM 0 HZ PHE A 10 -4.120 18.152 -3.260 1.00 25.31 H new ATOM 184 N PHE A 11 2.307 16.448 -0.750 1.00 74.13 N ATOM 185 CA PHE A 11 2.757 17.532 0.115 1.00 21.31 C ATOM 186 C PHE A 11 4.081 18.108 -0.379 1.00 72.12 C ATOM 187 O PHE A 11 4.286 19.322 -0.368 1.00 20.22 O ATOM 188 CB PHE A 11 2.910 17.034 1.554 1.00 62.02 C ATOM 189 CG PHE A 11 1.658 17.170 2.372 1.00 51.52 C ATOM 190 CD1 PHE A 11 1.421 18.316 3.114 1.00 53.10 C ATOM 191 CD2 PHE A 11 0.718 16.153 2.399 1.00 70.32 C ATOM 192 CE1 PHE A 11 0.269 18.445 3.867 1.00 1.25 C ATOM 193 CE2 PHE A 11 -0.436 16.276 3.150 1.00 5.20 C ATOM 194 CZ PHE A 11 -0.660 17.423 3.886 1.00 3.32 C ATOM 0 H PHE A 11 2.413 15.516 -0.349 1.00 74.13 H new ATOM 0 HA PHE A 11 2.005 18.321 0.088 1.00 21.31 H new ATOM 0 HB2 PHE A 11 3.211 15.987 1.537 1.00 62.02 H new ATOM 0 HB3 PHE A 11 3.713 17.589 2.039 1.00 62.02 H new ATOM 0 HD1 PHE A 11 2.145 19.118 3.104 1.00 53.10 H new ATOM 0 HD2 PHE A 11 0.889 15.253 1.827 1.00 70.32 H new ATOM 0 HE1 PHE A 11 0.095 19.344 4.440 1.00 1.25 H new ATOM 0 HE2 PHE A 11 -1.162 15.476 3.161 1.00 5.20 H new ATOM 0 HZ PHE A 11 -1.560 17.521 4.475 1.00 3.32 H new ATOM 204 N LYS A 12 4.977 17.228 -0.813 1.00 21.14 N ATOM 205 CA LYS A 12 6.281 17.646 -1.312 1.00 5.30 C ATOM 206 C LYS A 12 6.132 18.564 -2.521 1.00 42.21 C ATOM 207 O LYS A 12 7.004 19.388 -2.798 1.00 41.12 O ATOM 208 CB LYS A 12 7.123 16.424 -1.687 1.00 10.32 C ATOM 209 CG LYS A 12 8.608 16.721 -1.801 1.00 63.53 C ATOM 210 CD LYS A 12 9.303 16.618 -0.454 1.00 12.13 C ATOM 211 CE LYS A 12 10.779 16.288 -0.611 1.00 62.13 C ATOM 212 NZ LYS A 12 11.602 17.511 -0.820 1.00 50.52 N ATOM 0 H LYS A 12 4.823 16.220 -0.829 1.00 21.14 H new ATOM 0 HA LYS A 12 6.786 18.197 -0.519 1.00 5.30 H new ATOM 0 HB2 LYS A 12 6.973 15.646 -0.938 1.00 10.32 H new ATOM 0 HB3 LYS A 12 6.767 16.025 -2.637 1.00 10.32 H new ATOM 0 HG2 LYS A 12 9.067 16.024 -2.502 1.00 63.53 H new ATOM 0 HG3 LYS A 12 8.749 17.722 -2.209 1.00 63.53 H new ATOM 0 HD2 LYS A 12 9.195 17.559 0.085 1.00 12.13 H new ATOM 0 HD3 LYS A 12 8.819 15.849 0.148 1.00 12.13 H new ATOM 0 HE2 LYS A 12 11.130 15.762 0.277 1.00 62.13 H new ATOM 0 HE3 LYS A 12 10.912 15.612 -1.456 1.00 62.13 H new ATOM 0 HZ1 LYS A 12 12.602 17.243 -0.923 1.00 50.52 H new ATOM 0 HZ2 LYS A 12 11.284 18.000 -1.681 1.00 50.52 H new ATOM 0 HZ3 LYS A 12 11.495 18.145 -0.003 1.00 50.52 H new ATOM 226 N ASP A 13 5.022 18.417 -3.236 1.00 44.31 N ATOM 227 CA ASP A 13 4.758 19.235 -4.414 1.00 50.22 C ATOM 228 C ASP A 13 4.467 20.680 -4.019 1.00 31.52 C ATOM 229 O ASP A 13 4.905 21.617 -4.686 1.00 52.54 O ATOM 230 CB ASP A 13 3.581 18.663 -5.205 1.00 74.30 C ATOM 231 CG ASP A 13 3.517 19.202 -6.620 1.00 53.43 C ATOM 232 OD1 ASP A 13 4.567 19.225 -7.295 1.00 65.42 O ATOM 233 OD2 ASP A 13 2.416 19.602 -7.053 1.00 72.33 O ATOM 0 H ASP A 13 4.291 17.739 -3.021 1.00 44.31 H new ATOM 0 HA ASP A 13 5.649 19.221 -5.042 1.00 50.22 H new ATOM 0 HB2 ASP A 13 3.662 17.576 -5.237 1.00 74.30 H new ATOM 0 HB3 ASP A 13 2.651 18.898 -4.688 1.00 74.30 H new ATOM 238 N LEU A 14 3.725 20.851 -2.931 1.00 12.45 N ATOM 239 CA LEU A 14 3.374 22.182 -2.446 1.00 72.11 C ATOM 240 C LEU A 14 4.600 22.901 -1.893 1.00 31.13 C ATOM 241 O LEU A 14 4.774 24.103 -2.099 1.00 33.14 O ATOM 242 CB LEU A 14 2.295 22.085 -1.366 1.00 73.23 C ATOM 243 CG LEU A 14 1.118 21.159 -1.675 1.00 33.31 C ATOM 244 CD1 LEU A 14 0.319 20.872 -0.413 1.00 54.41 C ATOM 245 CD2 LEU A 14 0.226 21.769 -2.746 1.00 72.23 C ATOM 0 H LEU A 14 3.355 20.086 -2.368 1.00 12.45 H new ATOM 0 HA LEU A 14 2.987 22.757 -3.287 1.00 72.11 H new ATOM 0 HB2 LEU A 14 2.764 21.748 -0.441 1.00 73.23 H new ATOM 0 HB3 LEU A 14 1.905 23.086 -1.179 1.00 73.23 H new ATOM 0 HG LEU A 14 1.512 20.216 -2.053 1.00 33.31 H new ATOM 0 HD11 LEU A 14 -0.514 20.212 -0.652 1.00 54.41 H new ATOM 0 HD12 LEU A 14 0.963 20.392 0.324 1.00 54.41 H new ATOM 0 HD13 LEU A 14 -0.065 21.807 -0.005 1.00 54.41 H new ATOM 0 HD21 LEU A 14 -0.606 21.096 -2.953 1.00 72.23 H new ATOM 0 HD22 LEU A 14 -0.160 22.727 -2.396 1.00 72.23 H new ATOM 0 HD23 LEU A 14 0.804 21.922 -3.657 1.00 72.23 H new ATOM 257 N LEU A 15 5.449 22.158 -1.191 1.00 74.44 N ATOM 258 CA LEU A 15 6.661 22.723 -0.610 1.00 10.43 C ATOM 259 C LEU A 15 7.743 22.899 -1.670 1.00 61.23 C ATOM 260 O LEU A 15 8.590 23.785 -1.567 1.00 51.31 O ATOM 261 CB LEU A 15 7.176 21.827 0.517 1.00 20.53 C ATOM 262 CG LEU A 15 6.143 21.401 1.561 1.00 22.34 C ATOM 263 CD1 LEU A 15 6.776 20.481 2.594 1.00 2.33 C ATOM 264 CD2 LEU A 15 5.531 22.620 2.234 1.00 11.54 C ATOM 0 H LEU A 15 5.320 21.162 -1.011 1.00 74.44 H new ATOM 0 HA LEU A 15 6.415 23.704 -0.202 1.00 10.43 H new ATOM 0 HB2 LEU A 15 7.606 20.929 0.073 1.00 20.53 H new ATOM 0 HB3 LEU A 15 7.985 22.349 1.028 1.00 20.53 H new ATOM 0 HG LEU A 15 5.348 20.853 1.055 1.00 22.34 H new ATOM 0 HD11 LEU A 15 6.026 20.188 3.329 1.00 2.33 H new ATOM 0 HD12 LEU A 15 7.166 19.592 2.099 1.00 2.33 H new ATOM 0 HD13 LEU A 15 7.591 21.003 3.096 1.00 2.33 H new ATOM 0 HD21 LEU A 15 4.798 22.298 2.974 1.00 11.54 H new ATOM 0 HD22 LEU A 15 6.315 23.196 2.726 1.00 11.54 H new ATOM 0 HD23 LEU A 15 5.041 23.242 1.485 1.00 11.54 H new ATOM 276 N GLY A 16 7.707 22.048 -2.692 1.00 4.04 N ATOM 277 CA GLY A 16 8.689 22.127 -3.758 1.00 12.14 C ATOM 278 C GLY A 16 8.764 23.509 -4.375 1.00 54.34 C ATOM 279 O GLY A 16 9.807 23.912 -4.891 1.00 74.34 O ATOM 0 H GLY A 16 7.016 21.306 -2.800 1.00 4.04 H new ATOM 0 HA2 GLY A 16 9.669 21.854 -3.366 1.00 12.14 H new ATOM 0 HA3 GLY A 16 8.441 21.400 -4.531 1.00 12.14 H new ATOM 283 N LYS A 17 7.654 24.239 -4.325 1.00 62.23 N ATOM 284 CA LYS A 17 7.597 25.584 -4.885 1.00 13.25 C ATOM 285 C LYS A 17 8.505 26.534 -4.111 1.00 10.34 C ATOM 286 O LYS A 17 9.101 27.446 -4.685 1.00 75.25 O ATOM 287 CB LYS A 17 6.158 26.106 -4.864 1.00 4.35 C ATOM 288 CG LYS A 17 5.216 25.330 -5.767 1.00 42.02 C ATOM 289 CD LYS A 17 5.199 25.899 -7.176 1.00 4.30 C ATOM 290 CE LYS A 17 6.317 25.315 -8.026 1.00 42.54 C ATOM 291 NZ LYS A 17 6.034 25.449 -9.482 1.00 42.43 N ATOM 0 H LYS A 17 6.782 23.921 -3.902 1.00 62.23 H new ATOM 0 HA LYS A 17 7.945 25.537 -5.917 1.00 13.25 H new ATOM 0 HB2 LYS A 17 5.782 26.068 -3.842 1.00 4.35 H new ATOM 0 HB3 LYS A 17 6.156 27.153 -5.165 1.00 4.35 H new ATOM 0 HG2 LYS A 17 5.521 24.284 -5.800 1.00 42.02 H new ATOM 0 HG3 LYS A 17 4.209 25.355 -5.351 1.00 42.02 H new ATOM 0 HD2 LYS A 17 4.237 25.688 -7.643 1.00 4.30 H new ATOM 0 HD3 LYS A 17 5.302 26.983 -7.133 1.00 4.30 H new ATOM 0 HE2 LYS A 17 7.254 25.819 -7.790 1.00 42.54 H new ATOM 0 HE3 LYS A 17 6.450 24.262 -7.777 1.00 42.54 H new ATOM 0 HZ1 LYS A 17 6.819 25.039 -10.027 1.00 42.43 H new ATOM 0 HZ2 LYS A 17 5.153 24.946 -9.712 1.00 42.43 H new ATOM 0 HZ3 LYS A 17 5.932 26.455 -9.725 1.00 42.43 H new ATOM 305 N PHE A 18 8.608 26.315 -2.804 1.00 73.40 N ATOM 306 CA PHE A 18 9.444 27.151 -1.952 1.00 2.25 C ATOM 307 C PHE A 18 10.851 26.572 -1.833 1.00 41.35 C ATOM 308 O PHE A 18 11.843 27.281 -2.009 1.00 62.22 O ATOM 309 CB PHE A 18 8.818 27.287 -0.562 1.00 2.00 C ATOM 310 CG PHE A 18 9.550 28.244 0.334 1.00 3.34 C ATOM 311 CD1 PHE A 18 9.550 29.604 0.066 1.00 34.42 C ATOM 312 CD2 PHE A 18 10.240 27.785 1.445 1.00 73.30 C ATOM 313 CE1 PHE A 18 10.222 30.487 0.889 1.00 0.43 C ATOM 314 CE2 PHE A 18 10.913 28.664 2.272 1.00 65.42 C ATOM 315 CZ PHE A 18 10.906 30.016 1.993 1.00 53.40 C ATOM 0 H PHE A 18 8.122 25.565 -2.312 1.00 73.40 H new ATOM 0 HA PHE A 18 9.513 28.138 -2.410 1.00 2.25 H new ATOM 0 HB2 PHE A 18 7.785 27.619 -0.668 1.00 2.00 H new ATOM 0 HB3 PHE A 18 8.790 26.306 -0.087 1.00 2.00 H new ATOM 0 HD1 PHE A 18 9.018 29.978 -0.797 1.00 34.42 H new ATOM 0 HD2 PHE A 18 10.252 26.728 1.667 1.00 73.30 H new ATOM 0 HE1 PHE A 18 10.213 31.544 0.670 1.00 0.43 H new ATOM 0 HE2 PHE A 18 11.444 28.293 3.136 1.00 65.42 H new ATOM 0 HZ PHE A 18 11.434 30.704 2.636 1.00 53.40 H new ATOM 325 N LEU A 19 10.929 25.280 -1.534 1.00 43.41 N ATOM 326 CA LEU A 19 12.214 24.605 -1.392 1.00 23.45 C ATOM 327 C LEU A 19 13.039 24.729 -2.668 1.00 64.44 C ATOM 328 O LEU A 19 14.268 24.772 -2.624 1.00 1.11 O ATOM 329 CB LEU A 19 12.001 23.129 -1.050 1.00 24.23 C ATOM 330 CG LEU A 19 11.220 22.843 0.234 1.00 45.05 C ATOM 331 CD1 LEU A 19 10.873 21.366 0.329 1.00 22.51 C ATOM 332 CD2 LEU A 19 12.017 23.286 1.452 1.00 30.53 C ATOM 0 H LEU A 19 10.118 24.679 -1.385 1.00 43.41 H new ATOM 0 HA LEU A 19 12.761 25.085 -0.581 1.00 23.45 H new ATOM 0 HB2 LEU A 19 11.479 22.656 -1.882 1.00 24.23 H new ATOM 0 HB3 LEU A 19 12.977 22.650 -0.972 1.00 24.23 H new ATOM 0 HG LEU A 19 10.291 23.412 0.207 1.00 45.05 H new ATOM 0 HD11 LEU A 19 10.318 21.181 1.249 1.00 22.51 H new ATOM 0 HD12 LEU A 19 10.262 21.080 -0.527 1.00 22.51 H new ATOM 0 HD13 LEU A 19 11.790 20.776 0.334 1.00 22.51 H new ATOM 0 HD21 LEU A 19 11.446 23.075 2.357 1.00 30.53 H new ATOM 0 HD22 LEU A 19 12.962 22.745 1.485 1.00 30.53 H new ATOM 0 HD23 LEU A 19 12.214 24.356 1.388 1.00 30.53 H new ATOM 344 N GLY A 20 12.354 24.787 -3.807 1.00 3.35 N ATOM 345 CA GLY A 20 13.040 24.908 -5.080 1.00 1.12 C ATOM 346 C GLY A 20 13.107 26.341 -5.569 1.00 13.44 C ATOM 347 O GLY A 20 14.160 26.975 -5.512 1.00 73.02 O ATOM 0 H GLY A 20 11.337 24.752 -3.870 1.00 3.35 H new ATOM 0 HA2 GLY A 20 14.051 24.513 -4.983 1.00 1.12 H new ATOM 0 HA3 GLY A 20 12.529 24.297 -5.824 1.00 1.12 H new ATOM 351 N ASN A 21 11.979 26.853 -6.052 1.00 3.34 N ATOM 352 CA ASN A 21 11.915 28.221 -6.555 1.00 33.41 C ATOM 353 C ASN A 21 11.914 29.224 -5.405 1.00 60.15 C ATOM 354 O ASN A 21 11.211 29.044 -4.412 1.00 3.11 O ATOM 355 CB ASN A 21 10.663 28.411 -7.414 1.00 0.41 C ATOM 356 CG ASN A 21 10.543 29.823 -7.956 1.00 23.32 C ATOM 357 OD1 ASN A 21 11.016 30.120 -9.053 1.00 10.41 O ATOM 358 ND2 ASN A 21 9.909 30.700 -7.187 1.00 31.24 N ATOM 0 H ASN A 21 11.098 26.342 -6.106 1.00 3.34 H new ATOM 0 HA ASN A 21 12.799 28.399 -7.167 1.00 33.41 H new ATOM 0 HB2 ASN A 21 10.685 27.706 -8.245 1.00 0.41 H new ATOM 0 HB3 ASN A 21 9.779 28.176 -6.821 1.00 0.41 H new ATOM 0 HD21 ASN A 21 9.798 31.665 -7.499 1.00 31.24 H new ATOM 0 HD22 ASN A 21 9.533 30.409 -6.285 1.00 31.24 H new ATOM 365 N ASN A 22 12.707 30.281 -5.550 1.00 14.14 N ATOM 366 CA ASN A 22 12.798 31.314 -4.524 1.00 34.54 C ATOM 367 C ASN A 22 11.519 32.144 -4.473 1.00 11.31 C ATOM 368 O ASN A 22 11.502 33.242 -3.917 1.00 45.44 O ATOM 369 CB ASN A 22 13.999 32.222 -4.790 1.00 43.33 C ATOM 370 CG ASN A 22 15.307 31.599 -4.341 1.00 74.32 C ATOM 371 OD1 ASN A 22 15.930 30.836 -5.080 1.00 52.42 O ATOM 372 ND2 ASN A 22 15.728 31.921 -3.124 1.00 21.22 N ATOM 0 H ASN A 22 13.295 30.445 -6.367 1.00 14.14 H new ATOM 0 HA ASN A 22 12.930 30.823 -3.560 1.00 34.54 H new ATOM 0 HB2 ASN A 22 14.053 32.445 -5.856 1.00 43.33 H new ATOM 0 HB3 ASN A 22 13.855 33.171 -4.273 1.00 43.33 H new ATOM 0 HD21 ASN A 22 16.601 31.532 -2.767 1.00 21.22 H new ATOM 0 HD22 ASN A 22 15.179 32.558 -2.546 1.00 21.22 H new TER 379 ASN A 22