USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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 Set 1.1: A 7 TYR OH : rot -151:sc= 1.19 USER MOD Set 1.2: A 11 GLN : amide:sc= 0.857 K(o=2,f=-0.42) USER MOD Single : A 1 PHE N :NH3+ -134:sc= 0.315 (180deg=0.0184) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 171:sc= 0 (180deg=-0.108) USER MOD Single : A 14 GLN : amide:sc= 0.704 K(o=0.7,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 1.05 K(o=1,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.268 9.444 0.962 1.00 10.00 N ATOM 2 CA PHE A 1 -0.929 8.041 1.270 1.00 10.00 C ATOM 3 C PHE A 1 -1.466 7.637 2.644 1.00 10.00 C ATOM 4 O PHE A 1 -1.614 8.476 3.530 1.00 10.00 O ATOM 5 CB PHE A 1 0.587 7.801 1.183 1.00 10.00 C ATOM 6 CG PHE A 1 1.434 8.757 2.007 1.00 10.00 C ATOM 7 CD1 PHE A 1 1.512 8.615 3.405 1.00 10.00 C ATOM 8 CD2 PHE A 1 2.114 9.816 1.378 1.00 10.00 C ATOM 9 CE1 PHE A 1 2.233 9.546 4.172 1.00 10.00 C ATOM 10 CE2 PHE A 1 2.854 10.735 2.142 1.00 10.00 C ATOM 11 CZ PHE A 1 2.909 10.604 3.540 1.00 10.00 C ATOM 0 H1 PHE A 1 -1.635 9.507 -0.009 1.00 10.00 H new ATOM 0 H2 PHE A 1 -1.992 9.781 1.629 1.00 10.00 H new ATOM 0 H3 PHE A 1 -0.416 10.034 1.049 1.00 10.00 H new ATOM 0 HA PHE A 1 -1.409 7.413 0.520 1.00 10.00 H new ATOM 0 HB2 PHE A 1 0.798 6.781 1.505 1.00 10.00 H new ATOM 0 HB3 PHE A 1 0.893 7.875 0.139 1.00 10.00 H new ATOM 0 HD1 PHE A 1 1.016 7.787 3.890 1.00 10.00 H new ATOM 0 HD2 PHE A 1 2.067 9.923 0.304 1.00 10.00 H new ATOM 0 HE1 PHE A 1 2.268 9.449 5.247 1.00 10.00 H new ATOM 0 HE2 PHE A 1 3.380 11.542 1.654 1.00 10.00 H new ATOM 0 HZ PHE A 1 3.470 11.315 4.128 1.00 10.00 H new ATOM 23 N VAL A 2 -1.728 6.343 2.830 1.00 10.00 N ATOM 24 CA VAL A 2 -2.033 5.781 4.137 1.00 10.00 C ATOM 25 C VAL A 2 -0.686 5.501 4.817 1.00 10.00 C ATOM 26 O VAL A 2 0.187 4.908 4.182 1.00 10.00 O ATOM 27 CB VAL A 2 -2.865 4.496 3.965 1.00 10.00 C ATOM 28 CG1 VAL A 2 -3.194 3.852 5.320 1.00 10.00 C ATOM 29 CG2 VAL A 2 -4.181 4.791 3.233 1.00 10.00 C ATOM 0 H VAL A 2 -1.734 5.658 2.075 1.00 10.00 H new ATOM 0 HA VAL A 2 -2.624 6.462 4.749 1.00 10.00 H new ATOM 0 HB VAL A 2 -2.260 3.805 3.377 1.00 10.00 H new ATOM 0 HG11 VAL A 2 -3.782 2.948 5.160 1.00 10.00 H new ATOM 0 HG12 VAL A 2 -2.268 3.597 5.836 1.00 10.00 H new ATOM 0 HG13 VAL A 2 -3.766 4.554 5.927 1.00 10.00 H new ATOM 0 HG21 VAL A 2 -4.751 3.868 3.123 1.00 10.00 H new ATOM 0 HG22 VAL A 2 -4.763 5.511 3.808 1.00 10.00 H new ATOM 0 HG23 VAL A 2 -3.965 5.203 2.247 1.00 10.00 H new ATOM 39 N PRO A 3 -0.468 5.904 6.080 1.00 10.00 N ATOM 40 CA PRO A 3 0.800 5.695 6.769 1.00 10.00 C ATOM 41 C PRO A 3 0.934 4.242 7.248 1.00 10.00 C ATOM 42 O PRO A 3 1.176 3.996 8.425 1.00 10.00 O ATOM 43 CB PRO A 3 0.782 6.715 7.915 1.00 10.00 C ATOM 44 CG PRO A 3 -0.702 6.805 8.267 1.00 10.00 C ATOM 45 CD PRO A 3 -1.380 6.684 6.902 1.00 10.00 C ATOM 0 HA PRO A 3 1.668 5.846 6.128 1.00 10.00 H new ATOM 0 HB2 PRO A 3 1.379 6.380 8.763 1.00 10.00 H new ATOM 0 HB3 PRO A 3 1.183 7.680 7.604 1.00 10.00 H new ATOM 0 HG2 PRO A 3 -1.007 6.006 8.943 1.00 10.00 H new ATOM 0 HG3 PRO A 3 -0.945 7.747 8.758 1.00 10.00 H new ATOM 0 HD2 PRO A 3 -2.349 6.192 6.988 1.00 10.00 H new ATOM 0 HD3 PRO A 3 -1.559 7.666 6.465 1.00 10.00 H new ATOM 53 N ILE A 4 0.824 3.277 6.330 1.00 10.00 N ATOM 54 CA ILE A 4 0.715 1.856 6.636 1.00 10.00 C ATOM 55 C ILE A 4 1.785 1.361 7.606 1.00 10.00 C ATOM 56 O ILE A 4 1.480 0.770 8.639 1.00 10.00 O ATOM 57 CB ILE A 4 0.683 1.005 5.356 1.00 10.00 C ATOM 58 CG1 ILE A 4 1.916 1.020 4.424 1.00 10.00 C ATOM 59 CG2 ILE A 4 -0.602 1.265 4.558 1.00 10.00 C ATOM 60 CD1 ILE A 4 2.314 2.373 3.825 1.00 10.00 C ATOM 0 H ILE A 4 0.808 3.472 5.329 1.00 10.00 H new ATOM 0 HA ILE A 4 -0.238 1.733 7.150 1.00 10.00 H new ATOM 0 HB ILE A 4 0.709 -0.008 5.757 1.00 10.00 H new ATOM 0 HG12 ILE A 4 2.768 0.632 4.982 1.00 10.00 H new ATOM 0 HG13 ILE A 4 1.730 0.327 3.604 1.00 10.00 H new ATOM 0 HG21 ILE A 4 -0.601 0.651 3.657 1.00 10.00 H new ATOM 0 HG22 ILE A 4 -1.468 1.011 5.169 1.00 10.00 H new ATOM 0 HG23 ILE A 4 -0.651 2.318 4.280 1.00 10.00 H new ATOM 0 HD11 ILE A 4 3.192 2.246 3.192 1.00 10.00 H new ATOM 0 HD12 ILE A 4 1.490 2.763 3.228 1.00 10.00 H new ATOM 0 HD13 ILE A 4 2.544 3.073 4.628 1.00 10.00 H new ATOM 72 N PHE A 5 3.041 1.628 7.260 1.00 10.00 N ATOM 73 CA PHE A 5 4.198 1.393 8.110 1.00 10.00 C ATOM 74 C PHE A 5 4.851 2.748 8.345 1.00 10.00 C ATOM 75 O PHE A 5 6.072 2.855 8.356 1.00 10.00 O ATOM 76 CB PHE A 5 5.173 0.422 7.426 1.00 10.00 C ATOM 77 CG PHE A 5 4.544 -0.807 6.794 1.00 10.00 C ATOM 78 CD1 PHE A 5 3.569 -1.551 7.484 1.00 10.00 C ATOM 79 CD2 PHE A 5 4.906 -1.180 5.485 1.00 10.00 C ATOM 80 CE1 PHE A 5 2.930 -2.633 6.855 1.00 10.00 C ATOM 81 CE2 PHE A 5 4.271 -2.265 4.858 1.00 10.00 C ATOM 82 CZ PHE A 5 3.278 -2.986 5.539 1.00 10.00 C ATOM 0 H PHE A 5 3.286 2.025 6.353 1.00 10.00 H new ATOM 0 HA PHE A 5 3.908 0.939 9.057 1.00 10.00 H new ATOM 0 HB2 PHE A 5 5.717 0.966 6.654 1.00 10.00 H new ATOM 0 HB3 PHE A 5 5.907 0.094 8.162 1.00 10.00 H new ATOM 0 HD1 PHE A 5 3.311 -1.290 8.500 1.00 10.00 H new ATOM 0 HD2 PHE A 5 5.674 -0.630 4.962 1.00 10.00 H new ATOM 0 HE1 PHE A 5 2.172 -3.193 7.382 1.00 10.00 H new ATOM 0 HE2 PHE A 5 4.547 -2.544 3.852 1.00 10.00 H new ATOM 0 HZ PHE A 5 2.781 -3.812 5.052 1.00 10.00 H new ATOM 92 N THR A 6 4.029 3.795 8.454 1.00 10.00 N ATOM 93 CA THR A 6 4.508 5.171 8.441 1.00 10.00 C ATOM 94 C THR A 6 5.280 5.395 7.135 1.00 10.00 C ATOM 95 O THR A 6 6.489 5.603 7.141 1.00 10.00 O ATOM 96 CB THR A 6 5.312 5.492 9.714 1.00 10.00 C ATOM 97 OG1 THR A 6 4.570 5.072 10.839 1.00 10.00 O ATOM 98 CG2 THR A 6 5.563 6.995 9.864 1.00 10.00 C ATOM 0 H THR A 6 3.018 3.709 8.553 1.00 10.00 H new ATOM 0 HA THR A 6 3.676 5.875 8.460 1.00 10.00 H new ATOM 0 HB THR A 6 6.270 4.977 9.640 1.00 10.00 H new ATOM 0 HG1 THR A 6 5.074 5.270 11.656 1.00 10.00 H new ATOM 0 HG21 THR A 6 6.133 7.180 10.774 1.00 10.00 H new ATOM 0 HG22 THR A 6 6.126 7.358 9.004 1.00 10.00 H new ATOM 0 HG23 THR A 6 4.609 7.519 9.921 1.00 10.00 H new ATOM 106 N TYR A 7 4.530 5.322 6.025 1.00 10.00 N ATOM 107 CA TYR A 7 4.889 5.449 4.612 1.00 10.00 C ATOM 108 C TYR A 7 6.353 5.780 4.321 1.00 10.00 C ATOM 109 O TYR A 7 7.035 5.023 3.633 1.00 10.00 O ATOM 110 CB TYR A 7 3.949 6.478 3.973 1.00 10.00 C ATOM 111 CG TYR A 7 4.289 6.838 2.540 1.00 10.00 C ATOM 112 CD1 TYR A 7 3.940 5.968 1.492 1.00 10.00 C ATOM 113 CD2 TYR A 7 5.026 8.005 2.265 1.00 10.00 C ATOM 114 CE1 TYR A 7 4.358 6.247 0.179 1.00 10.00 C ATOM 115 CE2 TYR A 7 5.447 8.279 0.955 1.00 10.00 C ATOM 116 CZ TYR A 7 5.135 7.388 -0.085 1.00 10.00 C ATOM 117 OH TYR A 7 5.636 7.589 -1.335 1.00 10.00 O ATOM 0 H TYR A 7 3.529 5.150 6.114 1.00 10.00 H new ATOM 0 HA TYR A 7 4.767 4.460 4.170 1.00 10.00 H new ATOM 0 HB2 TYR A 7 2.931 6.090 4.005 1.00 10.00 H new ATOM 0 HB3 TYR A 7 3.963 7.386 4.575 1.00 10.00 H new ATOM 0 HD1 TYR A 7 3.351 5.086 1.696 1.00 10.00 H new ATOM 0 HD2 TYR A 7 5.268 8.691 3.064 1.00 10.00 H new ATOM 0 HE1 TYR A 7 4.082 5.584 -0.628 1.00 10.00 H new ATOM 0 HE2 TYR A 7 6.011 9.176 0.746 1.00 10.00 H new ATOM 0 HH TYR A 7 6.471 8.099 -1.275 1.00 10.00 H new ATOM 127 N GLY A 8 6.816 6.923 4.824 1.00 10.00 N ATOM 128 CA GLY A 8 8.190 7.394 4.711 1.00 10.00 C ATOM 129 C GLY A 8 9.221 6.274 4.885 1.00 10.00 C ATOM 130 O GLY A 8 10.200 6.223 4.142 1.00 10.00 O ATOM 0 H GLY A 8 6.219 7.569 5.341 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.330 7.861 3.736 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.368 8.164 5.462 1.00 10.00 H new ATOM 134 N GLU A 9 8.993 5.359 5.833 1.00 10.00 N ATOM 135 CA GLU A 9 9.866 4.216 6.068 1.00 10.00 C ATOM 136 C GLU A 9 10.157 3.427 4.787 1.00 10.00 C ATOM 137 O GLU A 9 11.283 2.982 4.596 1.00 10.00 O ATOM 138 CB GLU A 9 9.275 3.299 7.145 1.00 10.00 C ATOM 139 CG GLU A 9 9.269 3.975 8.525 1.00 10.00 C ATOM 140 CD GLU A 9 8.771 3.049 9.635 1.00 10.00 C ATOM 141 OE1 GLU A 9 8.892 1.817 9.462 1.00 10.00 O ATOM 142 OE2 GLU A 9 8.296 3.598 10.654 1.00 10.00 O ATOM 0 H GLU A 9 8.190 5.396 6.461 1.00 10.00 H new ATOM 0 HA GLU A 9 10.819 4.610 6.421 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.257 3.024 6.870 1.00 10.00 H new ATOM 0 HB3 GLU A 9 9.853 2.376 7.194 1.00 10.00 H new ATOM 0 HG2 GLU A 9 10.278 4.312 8.764 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.637 4.862 8.487 1.00 10.00 H new ATOM 149 N LEU A 10 9.176 3.257 3.896 1.00 10.00 N ATOM 150 CA LEU A 10 9.392 2.568 2.627 1.00 10.00 C ATOM 151 C LEU A 10 10.369 3.350 1.748 1.00 10.00 C ATOM 152 O LEU A 10 11.195 2.762 1.047 1.00 10.00 O ATOM 153 CB LEU A 10 8.063 2.368 1.885 1.00 10.00 C ATOM 154 CG LEU A 10 7.086 1.420 2.598 1.00 10.00 C ATOM 155 CD1 LEU A 10 5.739 1.455 1.869 1.00 10.00 C ATOM 156 CD2 LEU A 10 7.615 -0.021 2.608 1.00 10.00 C ATOM 0 H LEU A 10 8.222 3.590 4.034 1.00 10.00 H new ATOM 0 HA LEU A 10 9.822 1.590 2.844 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.582 3.337 1.754 1.00 10.00 H new ATOM 0 HB3 LEU A 10 8.270 1.978 0.889 1.00 10.00 H new ATOM 0 HG LEU A 10 6.974 1.751 3.631 1.00 10.00 H new ATOM 0 HD11 LEU A 10 5.038 0.785 2.367 1.00 10.00 H new ATOM 0 HD12 LEU A 10 5.343 2.471 1.884 1.00 10.00 H new ATOM 0 HD13 LEU A 10 5.876 1.134 0.836 1.00 10.00 H new ATOM 0 HD21 LEU A 10 6.901 -0.667 3.119 1.00 10.00 H new ATOM 0 HD22 LEU A 10 7.748 -0.367 1.583 1.00 10.00 H new ATOM 0 HD23 LEU A 10 8.572 -0.054 3.129 1.00 10.00 H new ATOM 168 N GLN A 11 10.269 4.681 1.751 1.00 10.00 N ATOM 169 CA GLN A 11 11.196 5.515 1.001 1.00 10.00 C ATOM 170 C GLN A 11 12.586 5.363 1.615 1.00 10.00 C ATOM 171 O GLN A 11 13.560 5.129 0.904 1.00 10.00 O ATOM 172 CB GLN A 11 10.721 6.973 0.968 1.00 10.00 C ATOM 173 CG GLN A 11 9.281 7.068 0.434 1.00 10.00 C ATOM 174 CD GLN A 11 8.854 8.492 0.086 1.00 10.00 C ATOM 175 OE1 GLN A 11 8.084 8.703 -0.846 1.00 10.00 O ATOM 176 NE2 GLN A 11 9.328 9.486 0.831 1.00 10.00 N ATOM 0 H GLN A 11 9.556 5.198 2.265 1.00 10.00 H new ATOM 0 HA GLN A 11 11.238 5.192 -0.039 1.00 10.00 H new ATOM 0 HB2 GLN A 11 10.771 7.399 1.970 1.00 10.00 H new ATOM 0 HB3 GLN A 11 11.387 7.563 0.338 1.00 10.00 H new ATOM 0 HG2 GLN A 11 9.189 6.442 -0.454 1.00 10.00 H new ATOM 0 HG3 GLN A 11 8.597 6.664 1.181 1.00 10.00 H new ATOM 0 HE21 GLN A 11 9.967 9.287 1.601 1.00 10.00 H new ATOM 0 HE22 GLN A 11 9.053 10.448 0.633 1.00 10.00 H new ATOM 185 N ARG A 12 12.667 5.436 2.946 1.00 10.00 N ATOM 186 CA ARG A 12 13.917 5.233 3.661 1.00 10.00 C ATOM 187 C ARG A 12 14.542 3.884 3.298 1.00 10.00 C ATOM 188 O ARG A 12 15.724 3.814 2.970 1.00 10.00 O ATOM 189 CB ARG A 12 13.708 5.361 5.179 1.00 10.00 C ATOM 190 CG ARG A 12 14.980 5.913 5.840 1.00 10.00 C ATOM 191 CD ARG A 12 14.972 7.445 5.970 1.00 10.00 C ATOM 192 NE ARG A 12 14.496 8.118 4.749 1.00 10.00 N ATOM 193 CZ ARG A 12 13.292 8.686 4.562 1.00 10.00 C ATOM 194 NH1 ARG A 12 12.379 8.729 5.539 1.00 10.00 N ATOM 195 NH2 ARG A 12 12.997 9.216 3.372 1.00 10.00 N ATOM 0 H ARG A 12 11.870 5.637 3.550 1.00 10.00 H new ATOM 0 HA ARG A 12 14.613 6.014 3.355 1.00 10.00 H new ATOM 0 HB2 ARG A 12 12.866 6.022 5.384 1.00 10.00 H new ATOM 0 HB3 ARG A 12 13.461 4.388 5.604 1.00 10.00 H new ATOM 0 HG2 ARG A 12 15.090 5.470 6.830 1.00 10.00 H new ATOM 0 HG3 ARG A 12 15.848 5.608 5.256 1.00 10.00 H new ATOM 0 HD2 ARG A 12 14.337 7.731 6.808 1.00 10.00 H new ATOM 0 HD3 ARG A 12 15.979 7.791 6.201 1.00 10.00 H new ATOM 0 HE ARG A 12 15.147 8.157 3.965 1.00 10.00 H new ATOM 0 HH11 ARG A 12 12.589 8.325 6.452 1.00 10.00 H new ATOM 0 HH12 ARG A 12 11.473 9.166 5.371 1.00 10.00 H new ATOM 0 HH21 ARG A 12 13.682 9.187 2.617 1.00 10.00 H new ATOM 0 HH22 ARG A 12 12.087 9.650 3.218 1.00 10.00 H new ATOM 209 N MET A 13 13.752 2.810 3.338 1.00 10.00 N ATOM 210 CA MET A 13 14.194 1.477 2.970 1.00 10.00 C ATOM 211 C MET A 13 14.795 1.507 1.566 1.00 10.00 C ATOM 212 O MET A 13 15.928 1.075 1.374 1.00 10.00 O ATOM 213 CB MET A 13 13.018 0.496 3.070 1.00 10.00 C ATOM 214 CG MET A 13 13.451 -0.949 2.788 1.00 10.00 C ATOM 215 SD MET A 13 12.148 -2.200 2.955 1.00 10.00 S ATOM 216 CE MET A 13 11.028 -1.712 1.623 1.00 10.00 C ATOM 0 H MET A 13 12.776 2.849 3.632 1.00 10.00 H new ATOM 0 HA MET A 13 14.969 1.136 3.657 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.580 0.556 4.066 1.00 10.00 H new ATOM 0 HB3 MET A 13 12.242 0.787 2.362 1.00 10.00 H new ATOM 0 HG2 MET A 13 13.851 -0.999 1.775 1.00 10.00 H new ATOM 0 HG3 MET A 13 14.265 -1.205 3.466 1.00 10.00 H new ATOM 0 HE1 MET A 13 10.261 -2.476 1.494 1.00 10.00 H new ATOM 0 HE2 MET A 13 10.555 -0.763 1.875 1.00 10.00 H new ATOM 0 HE3 MET A 13 11.591 -1.603 0.696 1.00 10.00 H new ATOM 226 N GLN A 14 14.052 2.029 0.588 1.00 10.00 N ATOM 227 CA GLN A 14 14.548 2.141 -0.777 1.00 10.00 C ATOM 228 C GLN A 14 15.872 2.914 -0.829 1.00 10.00 C ATOM 229 O GLN A 14 16.808 2.470 -1.490 1.00 10.00 O ATOM 230 CB GLN A 14 13.475 2.760 -1.676 1.00 10.00 C ATOM 231 CG GLN A 14 12.357 1.745 -1.943 1.00 10.00 C ATOM 232 CD GLN A 14 11.120 2.421 -2.518 1.00 10.00 C ATOM 233 OE1 GLN A 14 10.875 2.384 -3.718 1.00 10.00 O ATOM 234 NE2 GLN A 14 10.329 3.043 -1.653 1.00 10.00 N ATOM 0 H GLN A 14 13.104 2.380 0.721 1.00 10.00 H new ATOM 0 HA GLN A 14 14.762 1.142 -1.157 1.00 10.00 H new ATOM 0 HB2 GLN A 14 13.062 3.650 -1.202 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.920 3.078 -2.619 1.00 10.00 H new ATOM 0 HG2 GLN A 14 12.713 0.983 -2.637 1.00 10.00 H new ATOM 0 HG3 GLN A 14 12.097 1.235 -1.015 1.00 10.00 H new ATOM 0 HE21 GLN A 14 10.566 3.052 -0.661 1.00 10.00 H new ATOM 0 HE22 GLN A 14 9.484 3.512 -1.980 1.00 10.00 H new ATOM 243 N GLU A 15 15.973 4.044 -0.121 1.00 10.00 N ATOM 244 CA GLU A 15 17.211 4.814 -0.046 1.00 10.00 C ATOM 245 C GLU A 15 18.357 3.941 0.479 1.00 10.00 C ATOM 246 O GLU A 15 19.423 3.883 -0.130 1.00 10.00 O ATOM 247 CB GLU A 15 17.014 6.053 0.837 1.00 10.00 C ATOM 248 CG GLU A 15 16.045 7.068 0.211 1.00 10.00 C ATOM 249 CD GLU A 15 15.423 7.990 1.258 1.00 10.00 C ATOM 250 OE1 GLU A 15 16.076 8.214 2.301 1.00 10.00 O ATOM 251 OE2 GLU A 15 14.289 8.455 1.011 1.00 10.00 O ATOM 0 H GLU A 15 15.202 4.446 0.412 1.00 10.00 H new ATOM 0 HA GLU A 15 17.476 5.149 -1.049 1.00 10.00 H new ATOM 0 HB2 GLU A 15 16.635 5.745 1.811 1.00 10.00 H new ATOM 0 HB3 GLU A 15 17.978 6.532 1.007 1.00 10.00 H new ATOM 0 HG2 GLU A 15 16.576 7.667 -0.529 1.00 10.00 H new ATOM 0 HG3 GLU A 15 15.255 6.535 -0.318 1.00 10.00 H new ATOM 258 N LYS A 16 18.146 3.254 1.606 1.00 10.00 N ATOM 259 CA LYS A 16 19.164 2.386 2.184 1.00 10.00 C ATOM 260 C LYS A 16 19.569 1.293 1.190 1.00 10.00 C ATOM 261 O LYS A 16 20.757 1.102 0.940 1.00 10.00 O ATOM 262 CB LYS A 16 18.681 1.789 3.513 1.00 10.00 C ATOM 263 CG LYS A 16 18.452 2.835 4.616 1.00 10.00 C ATOM 264 CD LYS A 16 19.752 3.487 5.106 1.00 10.00 C ATOM 265 CE LYS A 16 19.454 4.425 6.282 1.00 10.00 C ATOM 266 NZ LYS A 16 20.677 5.095 6.758 1.00 10.00 N ATOM 0 H LYS A 16 17.274 3.286 2.134 1.00 10.00 H new ATOM 0 HA LYS A 16 20.049 2.985 2.396 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.751 1.247 3.341 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.414 1.062 3.862 1.00 10.00 H new ATOM 0 HG2 LYS A 16 17.783 3.609 4.241 1.00 10.00 H new ATOM 0 HG3 LYS A 16 17.950 2.361 5.459 1.00 10.00 H new ATOM 0 HD2 LYS A 16 20.461 2.718 5.413 1.00 10.00 H new ATOM 0 HD3 LYS A 16 20.218 4.045 4.294 1.00 10.00 H new ATOM 0 HE2 LYS A 16 18.723 5.173 5.976 1.00 10.00 H new ATOM 0 HE3 LYS A 16 19.007 3.857 7.098 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 20.442 5.722 7.554 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 21.365 4.381 7.072 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 21.089 5.656 5.985 1.00 10.00 H new ATOM 280 N GLU A 17 18.597 0.588 0.607 1.00 10.00 N ATOM 281 CA GLU A 17 18.867 -0.457 -0.370 1.00 10.00 C ATOM 282 C GLU A 17 19.676 0.097 -1.546 1.00 10.00 C ATOM 283 O GLU A 17 20.668 -0.506 -1.943 1.00 10.00 O ATOM 284 CB GLU A 17 17.556 -1.100 -0.842 1.00 10.00 C ATOM 285 CG GLU A 17 16.861 -1.904 0.268 1.00 10.00 C ATOM 286 CD GLU A 17 17.686 -3.105 0.718 1.00 10.00 C ATOM 287 OE1 GLU A 17 17.770 -4.066 -0.077 1.00 10.00 O ATOM 288 OE2 GLU A 17 18.223 -3.037 1.845 1.00 10.00 O ATOM 0 H GLU A 17 17.606 0.728 0.801 1.00 10.00 H new ATOM 0 HA GLU A 17 19.468 -1.233 0.105 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.881 -0.322 -1.199 1.00 10.00 H new ATOM 0 HB3 GLU A 17 17.761 -1.757 -1.688 1.00 10.00 H new ATOM 0 HG2 GLU A 17 16.675 -1.253 1.123 1.00 10.00 H new ATOM 0 HG3 GLU A 17 15.890 -2.247 -0.089 1.00 10.00 H new ATOM 295 N ARG A 18 19.270 1.245 -2.091 1.00 10.00 N ATOM 296 CA ARG A 18 19.988 1.914 -3.169 1.00 10.00 C ATOM 297 C ARG A 18 21.434 2.193 -2.733 1.00 10.00 C ATOM 298 O ARG A 18 22.385 1.846 -3.434 1.00 10.00 O ATOM 299 CB ARG A 18 19.203 3.177 -3.574 1.00 10.00 C ATOM 300 CG ARG A 18 19.786 4.047 -4.703 1.00 10.00 C ATOM 301 CD ARG A 18 20.067 3.285 -6.006 1.00 10.00 C ATOM 302 NE ARG A 18 21.308 2.524 -5.869 1.00 10.00 N ATOM 303 CZ ARG A 18 21.623 1.366 -6.455 1.00 10.00 C ATOM 304 NH1 ARG A 18 20.988 0.939 -7.550 1.00 10.00 N ATOM 305 NH2 ARG A 18 22.584 0.646 -5.875 1.00 10.00 N ATOM 0 H ARG A 18 18.428 1.737 -1.793 1.00 10.00 H new ATOM 0 HA ARG A 18 20.058 1.283 -4.055 1.00 10.00 H new ATOM 0 HB2 ARG A 18 18.201 2.869 -3.871 1.00 10.00 H new ATOM 0 HB3 ARG A 18 19.095 3.804 -2.689 1.00 10.00 H new ATOM 0 HG2 ARG A 18 19.092 4.861 -4.914 1.00 10.00 H new ATOM 0 HG3 ARG A 18 20.713 4.501 -4.354 1.00 10.00 H new ATOM 0 HD2 ARG A 18 19.239 2.613 -6.232 1.00 10.00 H new ATOM 0 HD3 ARG A 18 20.147 3.984 -6.838 1.00 10.00 H new ATOM 0 HE ARG A 18 22.016 2.925 -5.254 1.00 10.00 H new ATOM 0 HH11 ARG A 18 20.242 1.502 -7.959 1.00 10.00 H new ATOM 0 HH12 ARG A 18 21.249 0.050 -7.977 1.00 10.00 H new ATOM 0 HH21 ARG A 18 23.037 0.989 -5.028 1.00 10.00 H new ATOM 0 HH22 ARG A 18 22.866 -0.247 -6.279 1.00 10.00 H new ATOM 319 N ASN A 19 21.615 2.797 -1.559 1.00 10.00 N ATOM 320 CA ASN A 19 22.941 3.116 -1.041 1.00 10.00 C ATOM 321 C ASN A 19 23.805 1.856 -0.919 1.00 10.00 C ATOM 322 O ASN A 19 24.971 1.863 -1.308 1.00 10.00 O ATOM 323 CB ASN A 19 22.838 3.828 0.316 1.00 10.00 C ATOM 324 CG ASN A 19 22.197 5.212 0.235 1.00 10.00 C ATOM 325 OD1 ASN A 19 22.047 5.791 -0.836 1.00 10.00 O ATOM 326 ND2 ASN A 19 21.825 5.775 1.382 1.00 10.00 N ATOM 0 H ASN A 19 20.850 3.077 -0.945 1.00 10.00 H new ATOM 0 HA ASN A 19 23.422 3.789 -1.750 1.00 10.00 H new ATOM 0 HB2 ASN A 19 22.258 3.208 0.999 1.00 10.00 H new ATOM 0 HB3 ASN A 19 23.836 3.924 0.743 1.00 10.00 H new ATOM 0 HD21 ASN A 19 21.406 6.705 1.381 1.00 10.00 H new ATOM 0 HD22 ASN A 19 21.959 5.276 2.262 1.00 10.00 H new ATOM 333 N LYS A 20 23.251 0.784 -0.349 1.00 10.00 N ATOM 334 CA LYS A 20 23.993 -0.436 -0.056 1.00 10.00 C ATOM 335 C LYS A 20 24.271 -1.271 -1.310 1.00 10.00 C ATOM 336 O LYS A 20 25.362 -1.821 -1.454 1.00 10.00 O ATOM 337 CB LYS A 20 23.224 -1.270 0.981 1.00 10.00 C ATOM 338 CG LYS A 20 23.136 -0.604 2.363 1.00 10.00 C ATOM 339 CD LYS A 20 24.481 -0.618 3.101 1.00 10.00 C ATOM 340 CE LYS A 20 24.312 -0.076 4.525 1.00 10.00 C ATOM 341 NZ LYS A 20 25.593 -0.073 5.252 1.00 10.00 N ATOM 0 H LYS A 20 22.269 0.741 -0.077 1.00 10.00 H new ATOM 0 HA LYS A 20 24.962 -0.143 0.348 1.00 10.00 H new ATOM 0 HB2 LYS A 20 22.215 -1.454 0.611 1.00 10.00 H new ATOM 0 HB3 LYS A 20 23.708 -2.241 1.085 1.00 10.00 H new ATOM 0 HG2 LYS A 20 22.798 0.426 2.247 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.388 -1.119 2.965 1.00 10.00 H new ATOM 0 HD2 LYS A 20 24.874 -1.634 3.136 1.00 10.00 H new ATOM 0 HD3 LYS A 20 25.208 -0.013 2.558 1.00 10.00 H new ATOM 0 HE2 LYS A 20 23.911 0.937 4.486 1.00 10.00 H new ATOM 0 HE3 LYS A 20 23.587 -0.685 5.065 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 25.446 0.299 6.212 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 25.962 -1.044 5.309 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 26.276 0.528 4.749 1.00 10.00 H new ATOM 355 N GLY A 21 23.285 -1.416 -2.198 1.00 10.00 N ATOM 356 CA GLY A 21 23.325 -2.353 -3.315 1.00 10.00 C ATOM 357 C GLY A 21 24.197 -1.869 -4.473 1.00 10.00 C ATOM 358 O GLY A 21 23.721 -1.760 -5.603 1.00 10.00 O ATOM 0 H GLY A 21 22.422 -0.874 -2.157 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.700 -3.314 -2.962 1.00 10.00 H new ATOM 0 HA3 GLY A 21 22.311 -2.521 -3.677 1.00 10.00 H new ATOM 362 N GLN A 22 25.474 -1.596 -4.199 1.00 10.00 N ATOM 363 CA GLN A 22 26.460 -1.141 -5.167 1.00 10.00 C ATOM 364 C GLN A 22 27.787 -1.855 -4.899 1.00 10.00 C ATOM 365 O GLN A 22 28.520 -2.074 -5.891 1.00 10.00 O ATOM 366 CB GLN A 22 26.588 0.387 -5.063 1.00 10.00 C ATOM 367 CG GLN A 22 27.657 1.011 -5.976 1.00 10.00 C ATOM 368 CD GLN A 22 27.400 0.761 -7.459 1.00 10.00 C ATOM 369 OE1 GLN A 22 26.833 1.601 -8.148 1.00 10.00 O ATOM 370 NE2 GLN A 22 27.828 -0.388 -7.974 1.00 10.00 N ATOM 371 OXT GLN A 22 28.050 -2.157 -3.714 1.00 10.00 O ATOM 0 H GLN A 22 25.859 -1.691 -3.259 1.00 10.00 H new ATOM 0 HA GLN A 22 26.154 -1.382 -6.185 1.00 10.00 H new ATOM 0 HB2 GLN A 22 25.623 0.835 -5.300 1.00 10.00 H new ATOM 0 HB3 GLN A 22 26.816 0.648 -4.030 1.00 10.00 H new ATOM 0 HG2 GLN A 22 27.697 2.085 -5.797 1.00 10.00 H new ATOM 0 HG3 GLN A 22 28.634 0.607 -5.710 1.00 10.00 H new ATOM 0 HE21 GLN A 22 28.297 -1.070 -7.379 1.00 10.00 H new ATOM 0 HE22 GLN A 22 27.687 -0.587 -8.964 1.00 10.00 H new TER 380 GLN A 22