USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 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+ 155:sc= 0.00338 (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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -104:sc= 1.25 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) 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=-0.01) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.304 -3.535 0.164 1.00 73.53 N ATOM 2 CA CYS A 1 -5.993 -3.340 -1.248 1.00 11.31 C ATOM 3 C CYS A 1 -4.596 -2.754 -1.420 1.00 44.43 C ATOM 4 O CYS A 1 -3.859 -2.582 -0.449 1.00 64.31 O ATOM 5 CB CYS A 1 -7.029 -2.420 -1.897 1.00 64.30 C ATOM 6 SG CYS A 1 -8.083 -3.240 -3.116 1.00 63.30 S ATOM 0 H1 CYS A 1 -7.335 -3.519 0.298 1.00 73.53 H new ATOM 0 H2 CYS A 1 -5.928 -4.452 0.479 1.00 73.53 H new ATOM 0 H3 CYS A 1 -5.871 -2.773 0.723 1.00 73.53 H new ATOM 0 HA CYS A 1 -6.023 -4.312 -1.740 1.00 11.31 H new ATOM 0 HB2 CYS A 1 -7.659 -1.992 -1.117 1.00 64.30 H new ATOM 0 HB3 CYS A 1 -6.511 -1.591 -2.379 1.00 64.30 H new ATOM 0 HG CYS A 1 -8.927 -2.382 -3.607 1.00 63.30 H new ATOM 12 N PHE A 2 -4.237 -2.449 -2.663 1.00 65.41 N ATOM 13 CA PHE A 2 -2.926 -1.885 -2.964 1.00 0.03 C ATOM 14 C PHE A 2 -2.773 -1.631 -4.461 1.00 34.34 C ATOM 15 O PHE A 2 -3.465 -2.239 -5.279 1.00 14.13 O ATOM 16 CB PHE A 2 -1.819 -2.824 -2.479 1.00 14.23 C ATOM 17 CG PHE A 2 -2.035 -4.257 -2.871 1.00 63.53 C ATOM 18 CD1 PHE A 2 -2.537 -5.171 -1.959 1.00 61.51 C ATOM 19 CD2 PHE A 2 -1.734 -4.691 -4.153 1.00 35.25 C ATOM 20 CE1 PHE A 2 -2.737 -6.491 -2.317 1.00 64.52 C ATOM 21 CE2 PHE A 2 -1.933 -6.010 -4.517 1.00 5.35 C ATOM 22 CZ PHE A 2 -2.433 -6.911 -3.597 1.00 70.25 C ATOM 0 H PHE A 2 -4.836 -2.583 -3.478 1.00 65.41 H new ATOM 0 HA PHE A 2 -2.840 -0.932 -2.441 1.00 0.03 H new ATOM 0 HB2 PHE A 2 -0.864 -2.485 -2.881 1.00 14.23 H new ATOM 0 HB3 PHE A 2 -1.748 -2.759 -1.393 1.00 14.23 H new ATOM 0 HD1 PHE A 2 -2.775 -4.848 -0.956 1.00 61.51 H new ATOM 0 HD2 PHE A 2 -1.340 -3.991 -4.875 1.00 35.25 H new ATOM 0 HE1 PHE A 2 -3.130 -7.193 -1.597 1.00 64.52 H new ATOM 0 HE2 PHE A 2 -1.698 -6.335 -5.520 1.00 5.35 H new ATOM 0 HZ PHE A 2 -2.586 -7.942 -3.878 1.00 70.25 H new ATOM 32 N LEU A 3 -1.863 -0.729 -4.812 1.00 34.52 N ATOM 33 CA LEU A 3 -1.619 -0.394 -6.210 1.00 50.33 C ATOM 34 C LEU A 3 -2.911 0.027 -6.903 1.00 11.50 C ATOM 35 O LEU A 3 -3.462 -0.694 -7.735 1.00 42.31 O ATOM 36 CB LEU A 3 -1.001 -1.587 -6.941 1.00 44.31 C ATOM 37 CG LEU A 3 0.518 -1.726 -6.833 1.00 23.32 C ATOM 38 CD1 LEU A 3 0.918 -3.193 -6.786 1.00 55.04 C ATOM 39 CD2 LEU A 3 1.203 -1.022 -7.995 1.00 51.20 C ATOM 0 H LEU A 3 -1.282 -0.217 -4.148 1.00 34.52 H new ATOM 0 HA LEU A 3 -0.922 0.444 -6.240 1.00 50.33 H new ATOM 0 HB2 LEU A 3 -1.458 -2.499 -6.557 1.00 44.31 H new ATOM 0 HB3 LEU A 3 -1.265 -1.518 -7.996 1.00 44.31 H new ATOM 0 HG LEU A 3 0.841 -1.252 -5.906 1.00 23.32 H new ATOM 0 HD11 LEU A 3 2.002 -3.272 -6.709 1.00 55.04 H new ATOM 0 HD12 LEU A 3 0.457 -3.668 -5.920 1.00 55.04 H new ATOM 0 HD13 LEU A 3 0.581 -3.691 -7.695 1.00 55.04 H new ATOM 0 HD21 LEU A 3 2.283 -1.132 -7.901 1.00 51.20 H new ATOM 0 HD22 LEU A 3 0.874 -1.466 -8.934 1.00 51.20 H new ATOM 0 HD23 LEU A 3 0.943 0.037 -7.983 1.00 51.20 H new ATOM 51 N PRO A 4 -3.407 1.224 -6.555 1.00 3.24 N ATOM 52 CA PRO A 4 -4.638 1.770 -7.133 1.00 72.21 C ATOM 53 C PRO A 4 -4.468 2.157 -8.598 1.00 54.21 C ATOM 54 O PRO A 4 -3.653 3.016 -8.934 1.00 2.45 O ATOM 55 CB PRO A 4 -4.911 3.011 -6.280 1.00 12.11 C ATOM 56 CG PRO A 4 -3.575 3.413 -5.758 1.00 11.31 C ATOM 57 CD PRO A 4 -2.803 2.137 -5.570 1.00 23.05 C ATOM 0 HA PRO A 4 -5.450 1.043 -7.124 1.00 72.21 H new ATOM 0 HB2 PRO A 4 -5.361 3.808 -6.873 1.00 12.11 H new ATOM 0 HB3 PRO A 4 -5.603 2.789 -5.468 1.00 12.11 H new ATOM 0 HG2 PRO A 4 -3.067 4.077 -6.457 1.00 11.31 H new ATOM 0 HG3 PRO A 4 -3.670 3.954 -4.816 1.00 11.31 H new ATOM 0 HD2 PRO A 4 -1.738 2.281 -5.755 1.00 23.05 H new ATOM 0 HD3 PRO A 4 -2.901 1.754 -4.554 1.00 23.05 H new ATOM 65 N LYS A 5 -5.244 1.519 -9.468 1.00 23.42 N ATOM 66 CA LYS A 5 -5.181 1.797 -10.898 1.00 12.03 C ATOM 67 C LYS A 5 -6.428 2.543 -11.362 1.00 1.43 C ATOM 68 O LYS A 5 -6.967 2.266 -12.434 1.00 32.42 O ATOM 69 CB LYS A 5 -5.031 0.494 -11.686 1.00 20.12 C ATOM 70 CG LYS A 5 -5.707 -0.696 -11.027 1.00 64.54 C ATOM 71 CD LYS A 5 -5.412 -1.987 -11.773 1.00 33.41 C ATOM 72 CE LYS A 5 -6.687 -2.634 -12.292 1.00 73.13 C ATOM 73 NZ LYS A 5 -7.223 -3.647 -11.341 1.00 1.21 N ATOM 0 H LYS A 5 -5.924 0.805 -9.207 1.00 23.42 H new ATOM 0 HA LYS A 5 -4.311 2.428 -11.082 1.00 12.03 H new ATOM 0 HB2 LYS A 5 -5.449 0.632 -12.683 1.00 20.12 H new ATOM 0 HB3 LYS A 5 -3.971 0.275 -11.812 1.00 20.12 H new ATOM 0 HG2 LYS A 5 -5.366 -0.784 -9.996 1.00 64.54 H new ATOM 0 HG3 LYS A 5 -6.784 -0.532 -10.994 1.00 64.54 H new ATOM 0 HD2 LYS A 5 -4.741 -1.781 -12.607 1.00 33.41 H new ATOM 0 HD3 LYS A 5 -4.894 -2.681 -11.111 1.00 33.41 H new ATOM 0 HE2 LYS A 5 -7.440 -1.865 -12.465 1.00 73.13 H new ATOM 0 HE3 LYS A 5 -6.488 -3.108 -13.253 1.00 73.13 H new ATOM 0 HZ1 LYS A 5 -8.092 -4.064 -11.732 1.00 1.21 H new ATOM 0 HZ2 LYS A 5 -6.515 -4.395 -11.195 1.00 1.21 H new ATOM 0 HZ3 LYS A 5 -7.437 -3.190 -10.431 1.00 1.21 H new ATOM 87 N LEU A 6 -6.880 3.492 -10.549 1.00 54.25 N ATOM 88 CA LEU A 6 -8.063 4.280 -10.878 1.00 13.23 C ATOM 89 C LEU A 6 -8.030 4.732 -12.334 1.00 60.44 C ATOM 90 O LEU A 6 -9.061 4.772 -13.006 1.00 42.34 O ATOM 91 CB LEU A 6 -8.161 5.498 -9.957 1.00 20.32 C ATOM 92 CG LEU A 6 -7.970 5.227 -8.464 1.00 0.10 C ATOM 93 CD1 LEU A 6 -8.199 6.496 -7.658 1.00 14.02 C ATOM 94 CD2 LEU A 6 -8.906 4.121 -7.999 1.00 24.15 C ATOM 0 H LEU A 6 -6.446 3.734 -9.658 1.00 54.25 H new ATOM 0 HA LEU A 6 -8.940 3.650 -10.733 1.00 13.23 H new ATOM 0 HB2 LEU A 6 -7.415 6.228 -10.272 1.00 20.32 H new ATOM 0 HB3 LEU A 6 -9.138 5.959 -10.100 1.00 20.32 H new ATOM 0 HG LEU A 6 -6.943 4.899 -8.302 1.00 0.10 H new ATOM 0 HD11 LEU A 6 -8.059 6.284 -6.598 1.00 14.02 H new ATOM 0 HD12 LEU A 6 -7.488 7.260 -7.972 1.00 14.02 H new ATOM 0 HD13 LEU A 6 -9.215 6.855 -7.825 1.00 14.02 H new ATOM 0 HD21 LEU A 6 -8.756 3.941 -6.934 1.00 24.15 H new ATOM 0 HD22 LEU A 6 -9.939 4.421 -8.175 1.00 24.15 H new ATOM 0 HD23 LEU A 6 -8.694 3.207 -8.554 1.00 24.15 H new ATOM 106 N PHE A 7 -6.838 5.068 -12.817 1.00 14.10 N ATOM 107 CA PHE A 7 -6.670 5.515 -14.195 1.00 11.33 C ATOM 108 C PHE A 7 -5.664 4.637 -14.933 1.00 34.42 C ATOM 109 O PHE A 7 -5.508 4.741 -16.149 1.00 30.11 O ATOM 110 CB PHE A 7 -6.210 6.974 -14.227 1.00 50.31 C ATOM 111 CG PHE A 7 -6.762 7.751 -15.388 1.00 10.31 C ATOM 112 CD1 PHE A 7 -5.951 8.095 -16.457 1.00 62.44 C ATOM 113 CD2 PHE A 7 -8.092 8.139 -15.409 1.00 71.13 C ATOM 114 CE1 PHE A 7 -6.456 8.809 -17.527 1.00 43.24 C ATOM 115 CE2 PHE A 7 -8.603 8.853 -16.477 1.00 3.23 C ATOM 116 CZ PHE A 7 -7.783 9.190 -17.536 1.00 72.14 C ATOM 0 H PHE A 7 -5.975 5.039 -12.275 1.00 14.10 H new ATOM 0 HA PHE A 7 -7.634 5.433 -14.697 1.00 11.33 H new ATOM 0 HB2 PHE A 7 -6.509 7.461 -13.299 1.00 50.31 H new ATOM 0 HB3 PHE A 7 -5.121 7.003 -14.266 1.00 50.31 H new ATOM 0 HD1 PHE A 7 -4.912 7.802 -16.454 1.00 62.44 H new ATOM 0 HD2 PHE A 7 -8.737 7.881 -14.582 1.00 71.13 H new ATOM 0 HE1 PHE A 7 -5.813 9.069 -18.355 1.00 43.24 H new ATOM 0 HE2 PHE A 7 -9.642 9.147 -16.483 1.00 3.23 H new ATOM 0 HZ PHE A 7 -8.179 9.751 -18.370 1.00 72.14 H new ATOM 126 N ALA A 8 -4.985 3.771 -14.187 1.00 43.44 N ATOM 127 CA ALA A 8 -3.995 2.873 -14.770 1.00 13.51 C ATOM 128 C ALA A 8 -4.665 1.773 -15.586 1.00 14.04 C ATOM 129 O ALA A 8 -4.095 1.267 -16.552 1.00 62.11 O ATOM 130 CB ALA A 8 -3.124 2.268 -13.679 1.00 14.42 C ATOM 0 H ALA A 8 -5.102 3.672 -13.179 1.00 43.44 H new ATOM 0 HA ALA A 8 -3.364 3.455 -15.442 1.00 13.51 H new ATOM 0 HB1 ALA A 8 -2.390 1.600 -14.129 1.00 14.42 H new ATOM 0 HB2 ALA A 8 -2.609 3.064 -13.141 1.00 14.42 H new ATOM 0 HB3 ALA A 8 -3.749 1.706 -12.985 1.00 14.42 H new ATOM 136 N LYS A 9 -5.880 1.406 -15.190 1.00 65.20 N ATOM 137 CA LYS A 9 -6.629 0.365 -15.884 1.00 41.32 C ATOM 138 C LYS A 9 -7.438 0.954 -17.036 1.00 21.33 C ATOM 139 O LYS A 9 -7.632 0.306 -18.065 1.00 20.24 O ATOM 140 CB LYS A 9 -7.561 -0.357 -14.909 1.00 60.40 C ATOM 141 CG LYS A 9 -8.540 0.567 -14.205 1.00 63.42 C ATOM 142 CD LYS A 9 -9.975 0.106 -14.394 1.00 54.31 C ATOM 143 CE LYS A 9 -10.274 -1.138 -13.572 1.00 74.34 C ATOM 144 NZ LYS A 9 -11.455 -1.879 -14.097 1.00 11.22 N ATOM 0 H LYS A 9 -6.367 1.814 -14.392 1.00 65.20 H new ATOM 0 HA LYS A 9 -5.916 -0.351 -16.292 1.00 41.32 H new ATOM 0 HB2 LYS A 9 -8.120 -1.120 -15.451 1.00 60.40 H new ATOM 0 HB3 LYS A 9 -6.960 -0.874 -14.161 1.00 60.40 H new ATOM 0 HG2 LYS A 9 -8.306 0.604 -13.141 1.00 63.42 H new ATOM 0 HG3 LYS A 9 -8.428 1.580 -14.592 1.00 63.42 H new ATOM 0 HD2 LYS A 9 -10.656 0.906 -14.105 1.00 54.31 H new ATOM 0 HD3 LYS A 9 -10.156 -0.102 -15.449 1.00 54.31 H new ATOM 0 HE2 LYS A 9 -9.403 -1.793 -13.575 1.00 74.34 H new ATOM 0 HE3 LYS A 9 -10.455 -0.854 -12.535 1.00 74.34 H new ATOM 0 HZ1 LYS A 9 -11.626 -2.720 -13.510 1.00 11.22 H new ATOM 0 HZ2 LYS A 9 -12.292 -1.262 -14.070 1.00 11.22 H new ATOM 0 HZ3 LYS A 9 -11.273 -2.173 -15.078 1.00 11.22 H new ATOM 158 N ILE A 10 -7.906 2.184 -16.856 1.00 3.31 N ATOM 159 CA ILE A 10 -8.691 2.860 -17.881 1.00 60.14 C ATOM 160 C ILE A 10 -7.811 3.302 -19.045 1.00 42.24 C ATOM 161 O ILE A 10 -8.277 3.429 -20.178 1.00 62.43 O ATOM 162 CB ILE A 10 -9.424 4.088 -17.311 1.00 0.31 C ATOM 163 CG1 ILE A 10 -8.487 5.297 -17.275 1.00 1.41 C ATOM 164 CG2 ILE A 10 -9.961 3.786 -15.920 1.00 30.01 C ATOM 165 CD1 ILE A 10 -8.549 6.147 -18.525 1.00 2.22 C ATOM 0 H ILE A 10 -7.755 2.733 -16.010 1.00 3.31 H new ATOM 0 HA ILE A 10 -9.428 2.141 -18.238 1.00 60.14 H new ATOM 0 HB ILE A 10 -10.266 4.324 -17.961 1.00 0.31 H new ATOM 0 HG12 ILE A 10 -8.737 5.915 -16.413 1.00 1.41 H new ATOM 0 HG13 ILE A 10 -7.464 4.949 -17.132 1.00 1.41 H new ATOM 0 HG21 ILE A 10 -10.477 4.664 -15.531 1.00 30.01 H new ATOM 0 HG22 ILE A 10 -10.658 2.950 -15.973 1.00 30.01 H new ATOM 0 HG23 ILE A 10 -9.134 3.528 -15.259 1.00 30.01 H new ATOM 0 HD11 ILE A 10 -7.859 6.986 -18.429 1.00 2.22 H new ATOM 0 HD12 ILE A 10 -8.270 5.544 -19.389 1.00 2.22 H new ATOM 0 HD13 ILE A 10 -9.563 6.525 -18.658 1.00 2.22 H new ATOM 177 N THR A 11 -6.534 3.535 -18.759 1.00 45.23 N ATOM 178 CA THR A 11 -5.587 3.963 -19.782 1.00 20.33 C ATOM 179 C THR A 11 -5.015 2.768 -20.536 1.00 21.35 C ATOM 180 O THR A 11 -4.398 1.883 -19.942 1.00 32.23 O ATOM 181 CB THR A 11 -4.428 4.773 -19.171 1.00 22.43 C ATOM 182 OG1 THR A 11 -3.890 4.080 -18.039 1.00 3.13 O ATOM 183 CG2 THR A 11 -4.898 6.156 -18.749 1.00 10.44 C ATOM 0 H THR A 11 -6.131 3.435 -17.827 1.00 45.23 H new ATOM 0 HA THR A 11 -6.137 4.598 -20.477 1.00 20.33 H new ATOM 0 HB THR A 11 -3.653 4.886 -19.929 1.00 22.43 H new ATOM 0 HG1 THR A 11 -4.193 4.515 -17.215 1.00 3.13 H new ATOM 0 HG21 THR A 11 -4.062 6.709 -18.320 1.00 10.44 H new ATOM 0 HG22 THR A 11 -5.280 6.691 -19.618 1.00 10.44 H new ATOM 0 HG23 THR A 11 -5.689 6.060 -18.005 1.00 10.44 H new ATOM 191 N LYS A 12 -5.222 2.747 -21.848 1.00 13.42 N ATOM 192 CA LYS A 12 -4.726 1.662 -22.685 1.00 24.22 C ATOM 193 C LYS A 12 -3.775 2.190 -23.754 1.00 53.44 C ATOM 194 O LYS A 12 -3.491 1.508 -24.739 1.00 50.42 O ATOM 195 CB LYS A 12 -5.893 0.924 -23.344 1.00 62.32 C ATOM 196 CG LYS A 12 -6.917 1.849 -23.979 1.00 22.23 C ATOM 197 CD LYS A 12 -7.986 2.264 -22.982 1.00 74.33 C ATOM 198 CE LYS A 12 -9.279 2.654 -23.683 1.00 0.25 C ATOM 199 NZ LYS A 12 -9.476 4.130 -23.700 1.00 51.21 N ATOM 0 H LYS A 12 -5.731 3.471 -22.355 1.00 13.42 H new ATOM 0 HA LYS A 12 -4.178 0.967 -22.048 1.00 24.22 H new ATOM 0 HB2 LYS A 12 -5.502 0.251 -24.107 1.00 62.32 H new ATOM 0 HB3 LYS A 12 -6.389 0.305 -22.596 1.00 62.32 H new ATOM 0 HG2 LYS A 12 -6.416 2.736 -24.368 1.00 22.23 H new ATOM 0 HG3 LYS A 12 -7.384 1.349 -24.828 1.00 22.23 H new ATOM 0 HD2 LYS A 12 -8.179 1.444 -22.291 1.00 74.33 H new ATOM 0 HD3 LYS A 12 -7.625 3.104 -22.388 1.00 74.33 H new ATOM 0 HE2 LYS A 12 -9.266 2.277 -24.706 1.00 0.25 H new ATOM 0 HE3 LYS A 12 -10.122 2.181 -23.180 1.00 0.25 H new ATOM 0 HZ1 LYS A 12 -10.367 4.356 -24.186 1.00 51.21 H new ATOM 0 HZ2 LYS A 12 -9.514 4.486 -22.724 1.00 51.21 H new ATOM 0 HZ3 LYS A 12 -8.684 4.580 -24.202 1.00 51.21 H new ATOM 213 N LYS A 13 -3.285 3.409 -23.554 1.00 54.10 N ATOM 214 CA LYS A 13 -2.364 4.029 -24.499 1.00 55.13 C ATOM 215 C LYS A 13 -1.037 4.363 -23.826 1.00 51.22 C ATOM 216 O LYS A 13 -0.023 3.714 -24.077 1.00 21.54 O ATOM 217 CB LYS A 13 -2.984 5.299 -25.088 1.00 64.32 C ATOM 218 CG LYS A 13 -4.469 5.439 -24.805 1.00 33.31 C ATOM 219 CD LYS A 13 -4.721 6.025 -23.426 1.00 32.00 C ATOM 220 CE LYS A 13 -5.844 7.051 -23.453 1.00 70.30 C ATOM 221 NZ LYS A 13 -5.335 8.423 -23.727 1.00 51.03 N ATOM 0 H LYS A 13 -3.511 3.988 -22.745 1.00 54.10 H new ATOM 0 HA LYS A 13 -2.174 3.318 -25.303 1.00 55.13 H new ATOM 0 HB2 LYS A 13 -2.463 6.168 -24.686 1.00 64.32 H new ATOM 0 HB3 LYS A 13 -2.826 5.304 -26.167 1.00 64.32 H new ATOM 0 HG2 LYS A 13 -4.926 6.077 -25.561 1.00 33.31 H new ATOM 0 HG3 LYS A 13 -4.948 4.463 -24.880 1.00 33.31 H new ATOM 0 HD2 LYS A 13 -4.974 5.225 -22.730 1.00 32.00 H new ATOM 0 HD3 LYS A 13 -3.809 6.492 -23.056 1.00 32.00 H new ATOM 0 HE2 LYS A 13 -6.571 6.774 -24.217 1.00 70.30 H new ATOM 0 HE3 LYS A 13 -6.367 7.042 -22.497 1.00 70.30 H new ATOM 0 HZ1 LYS A 13 -6.131 9.093 -23.737 1.00 51.03 H new ATOM 0 HZ2 LYS A 13 -4.661 8.698 -22.985 1.00 51.03 H new ATOM 0 HZ3 LYS A 13 -4.858 8.438 -24.651 1.00 51.03 H new ATOM 235 N ASN A 14 -1.052 5.380 -22.970 1.00 32.41 N ATOM 236 CA ASN A 14 0.151 5.799 -22.260 1.00 33.10 C ATOM 237 C ASN A 14 0.772 4.628 -21.504 1.00 10.41 C ATOM 238 O ASN A 14 1.971 4.622 -21.227 1.00 60.41 O ATOM 239 CB ASN A 14 -0.176 6.934 -21.287 1.00 23.51 C ATOM 240 CG ASN A 14 0.336 8.276 -21.772 1.00 1.22 C ATOM 241 OD1 ASN A 14 1.528 8.569 -21.678 1.00 41.40 O ATOM 242 ND2 ASN A 14 -0.566 9.100 -22.293 1.00 62.45 N ATOM 0 H ASN A 14 -1.884 5.929 -22.751 1.00 32.41 H new ATOM 0 HA ASN A 14 0.872 6.156 -22.995 1.00 33.10 H new ATOM 0 HB2 ASN A 14 -1.256 6.989 -21.147 1.00 23.51 H new ATOM 0 HB3 ASN A 14 0.261 6.712 -20.313 1.00 23.51 H new ATOM 0 HD21 ASN A 14 -0.281 10.018 -22.635 1.00 62.45 H new ATOM 0 HD22 ASN A 14 -1.544 8.815 -22.351 1.00 62.45 H new ATOM 249 N MET A 15 -0.053 3.640 -21.174 1.00 23.14 N ATOM 250 CA MET A 15 0.416 2.463 -20.451 1.00 43.12 C ATOM 251 C MET A 15 1.506 1.741 -21.238 1.00 32.15 C ATOM 252 O MET A 15 2.591 1.482 -20.718 1.00 71.01 O ATOM 253 CB MET A 15 -0.748 1.509 -20.176 1.00 41.44 C ATOM 254 CG MET A 15 -0.406 0.399 -19.196 1.00 44.12 C ATOM 255 SD MET A 15 -1.278 0.565 -17.627 1.00 21.31 S ATOM 256 CE MET A 15 -0.179 -0.332 -16.533 1.00 11.54 C ATOM 0 H MET A 15 -1.049 3.631 -21.395 1.00 23.14 H new ATOM 0 HA MET A 15 0.836 2.794 -19.501 1.00 43.12 H new ATOM 0 HB2 MET A 15 -1.590 2.080 -19.786 1.00 41.44 H new ATOM 0 HB3 MET A 15 -1.073 1.064 -21.117 1.00 41.44 H new ATOM 0 HG2 MET A 15 -0.652 -0.564 -19.644 1.00 44.12 H new ATOM 0 HG3 MET A 15 0.668 0.400 -19.012 1.00 44.12 H new ATOM 0 HE1 MET A 15 -0.583 -0.319 -15.521 1.00 11.54 H new ATOM 0 HE2 MET A 15 -0.088 -1.363 -16.874 1.00 11.54 H new ATOM 0 HE3 MET A 15 0.804 0.140 -16.538 1.00 11.54 H new ATOM 266 N ALA A 16 1.209 1.418 -22.492 1.00 52.31 N ATOM 267 CA ALA A 16 2.164 0.728 -23.350 1.00 32.32 C ATOM 268 C ALA A 16 3.250 1.679 -23.840 1.00 54.41 C ATOM 269 O ALA A 16 4.151 1.281 -24.579 1.00 1.33 O ATOM 270 CB ALA A 16 1.447 0.089 -24.530 1.00 61.40 C ATOM 0 H ALA A 16 0.314 1.623 -22.937 1.00 52.31 H new ATOM 0 HA ALA A 16 2.643 -0.055 -22.762 1.00 32.32 H new ATOM 0 HB1 ALA A 16 2.172 -0.423 -25.163 1.00 61.40 H new ATOM 0 HB2 ALA A 16 0.713 -0.629 -24.164 1.00 61.40 H new ATOM 0 HB3 ALA A 16 0.941 0.861 -25.110 1.00 61.40 H new ATOM 276 N HIS A 17 3.157 2.939 -23.425 1.00 45.04 N ATOM 277 CA HIS A 17 4.133 3.948 -23.823 1.00 52.11 C ATOM 278 C HIS A 17 5.088 4.262 -22.676 1.00 3.02 C ATOM 279 O HIS A 17 6.162 4.827 -22.887 1.00 30.24 O ATOM 280 CB HIS A 17 3.422 5.225 -24.274 1.00 64.54 C ATOM 281 CG HIS A 17 3.600 5.526 -25.731 1.00 2.14 C ATOM 282 ND1 HIS A 17 4.447 6.509 -26.198 1.00 22.23 N ATOM 283 CD2 HIS A 17 3.035 4.967 -26.826 1.00 21.40 C ATOM 284 CE1 HIS A 17 4.394 6.542 -27.517 1.00 62.13 C ATOM 285 NE2 HIS A 17 3.545 5.616 -27.924 1.00 32.44 N ATOM 0 H HIS A 17 2.417 3.285 -22.814 1.00 45.04 H new ATOM 0 HA HIS A 17 4.712 3.549 -24.656 1.00 52.11 H new ATOM 0 HB2 HIS A 17 2.358 5.135 -24.057 1.00 64.54 H new ATOM 0 HB3 HIS A 17 3.796 6.065 -23.689 1.00 64.54 H new ATOM 0 HD2 HIS A 17 2.317 4.161 -26.835 1.00 21.40 H new ATOM 0 HE1 HIS A 17 4.951 7.213 -28.155 1.00 62.13 H new ATOM 0 HE2 HIS A 17 3.307 5.415 -28.895 1.00 32.44 H new ATOM 293 N ILE A 18 4.690 3.893 -21.463 1.00 1.21 N ATOM 294 CA ILE A 18 5.511 4.135 -20.283 1.00 43.43 C ATOM 295 C ILE A 18 6.924 3.596 -20.477 1.00 45.11 C ATOM 296 O ILE A 18 7.901 4.225 -20.070 1.00 2.13 O ATOM 297 CB ILE A 18 4.896 3.491 -19.027 1.00 11.40 C ATOM 298 CG1 ILE A 18 4.960 1.966 -19.126 1.00 21.13 C ATOM 299 CG2 ILE A 18 3.459 3.956 -18.844 1.00 32.33 C ATOM 300 CD1 ILE A 18 4.013 1.259 -18.182 1.00 32.11 C ATOM 0 H ILE A 18 3.804 3.425 -21.272 1.00 1.21 H new ATOM 0 HA ILE A 18 5.552 5.215 -20.144 1.00 43.43 H new ATOM 0 HB ILE A 18 5.472 3.804 -18.156 1.00 11.40 H new ATOM 0 HG12 ILE A 18 4.731 1.666 -20.149 1.00 21.13 H new ATOM 0 HG13 ILE A 18 5.979 1.639 -18.918 1.00 21.13 H new ATOM 0 HG21 ILE A 18 3.037 3.492 -17.952 1.00 32.33 H new ATOM 0 HG22 ILE A 18 3.439 5.040 -18.734 1.00 32.33 H new ATOM 0 HG23 ILE A 18 2.870 3.669 -19.715 1.00 32.33 H new ATOM 0 HD11 ILE A 18 4.112 0.181 -18.307 1.00 32.11 H new ATOM 0 HD12 ILE A 18 4.255 1.529 -17.154 1.00 32.11 H new ATOM 0 HD13 ILE A 18 2.988 1.557 -18.404 1.00 32.11 H new ATOM 312 N ARG A 19 7.025 2.428 -21.103 1.00 45.22 N ATOM 313 CA ARG A 19 8.319 1.804 -21.352 1.00 3.10 C ATOM 314 C ARG A 19 8.719 1.947 -22.818 1.00 21.04 C ATOM 315 O ARG A 19 9.151 3.015 -23.252 1.00 22.21 O ATOM 316 CB ARG A 19 8.279 0.325 -20.965 1.00 74.53 C ATOM 317 CG ARG A 19 9.597 -0.199 -20.420 1.00 22.01 C ATOM 318 CD ARG A 19 10.202 -1.249 -21.338 1.00 63.14 C ATOM 319 NE ARG A 19 11.662 -1.236 -21.298 1.00 41.10 N ATOM 320 CZ ARG A 19 12.421 -2.172 -21.856 1.00 22.52 C ATOM 321 NH1 ARG A 19 11.862 -3.191 -22.494 1.00 35.23 N ATOM 322 NH2 ARG A 19 13.743 -2.091 -21.777 1.00 2.24 N ATOM 0 H ARG A 19 6.226 1.895 -21.447 1.00 45.22 H new ATOM 0 HA ARG A 19 9.063 2.313 -20.739 1.00 3.10 H new ATOM 0 HB2 ARG A 19 7.501 0.175 -20.216 1.00 74.53 H new ATOM 0 HB3 ARG A 19 7.998 -0.263 -21.839 1.00 74.53 H new ATOM 0 HG2 ARG A 19 10.297 0.628 -20.301 1.00 22.01 H new ATOM 0 HG3 ARG A 19 9.438 -0.628 -19.430 1.00 22.01 H new ATOM 0 HD2 ARG A 19 9.840 -2.236 -21.048 1.00 63.14 H new ATOM 0 HD3 ARG A 19 9.866 -1.074 -22.360 1.00 63.14 H new ATOM 0 HE ARG A 19 12.124 -0.466 -20.815 1.00 41.10 H new ATOM 0 HH11 ARG A 19 10.846 -3.258 -22.557 1.00 35.23 H new ATOM 0 HH12 ARG A 19 12.448 -3.908 -22.922 1.00 35.23 H new ATOM 0 HH21 ARG A 19 14.178 -1.309 -21.287 1.00 2.24 H new ATOM 0 HH22 ARG A 19 14.325 -2.811 -22.206 1.00 2.24 H new TER 336 ARG A 19