USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -82:sc= 1.26 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=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.927 -6.540 -3.180 1.00 11.54 N ATOM 2 CA CYS A 1 -2.786 -5.415 -2.823 1.00 64.42 C ATOM 3 C CYS A 1 -2.424 -4.176 -3.636 1.00 74.40 C ATOM 4 O CYS A 1 -3.121 -3.820 -4.587 1.00 1.24 O ATOM 5 CB CYS A 1 -2.669 -5.112 -1.329 1.00 12.32 C ATOM 6 SG CYS A 1 -4.185 -5.419 -0.393 1.00 14.01 S ATOM 0 H1 CYS A 1 -2.191 -7.372 -2.614 1.00 11.54 H new ATOM 0 H2 CYS A 1 -2.042 -6.758 -4.190 1.00 11.54 H new ATOM 0 H3 CYS A 1 -0.935 -6.293 -2.990 1.00 11.54 H new ATOM 0 HA CYS A 1 -3.816 -5.689 -3.051 1.00 64.42 H new ATOM 0 HB2 CYS A 1 -1.866 -5.717 -0.908 1.00 12.32 H new ATOM 0 HB3 CYS A 1 -2.381 -4.068 -1.202 1.00 12.32 H new ATOM 0 HG CYS A 1 -3.986 -5.136 0.860 1.00 14.01 H new ATOM 12 N PHE A 2 -1.332 -3.523 -3.255 1.00 10.33 N ATOM 13 CA PHE A 2 -0.879 -2.321 -3.946 1.00 74.44 C ATOM 14 C PHE A 2 -2.017 -1.315 -4.090 1.00 34.10 C ATOM 15 O PHE A 2 -3.080 -1.471 -3.486 1.00 64.30 O ATOM 16 CB PHE A 2 -0.324 -2.680 -5.326 1.00 62.41 C ATOM 17 CG PHE A 2 1.013 -2.059 -5.614 1.00 70.12 C ATOM 18 CD1 PHE A 2 1.183 -1.225 -6.708 1.00 21.53 C ATOM 19 CD2 PHE A 2 2.100 -2.309 -4.792 1.00 34.23 C ATOM 20 CE1 PHE A 2 2.412 -0.652 -6.976 1.00 12.24 C ATOM 21 CE2 PHE A 2 3.330 -1.738 -5.054 1.00 65.12 C ATOM 22 CZ PHE A 2 3.487 -0.909 -6.148 1.00 61.41 C ATOM 0 H PHE A 2 -0.744 -3.806 -2.471 1.00 10.33 H new ATOM 0 HA PHE A 2 -0.088 -1.866 -3.350 1.00 74.44 H new ATOM 0 HB2 PHE A 2 -0.237 -3.764 -5.403 1.00 62.41 H new ATOM 0 HB3 PHE A 2 -1.035 -2.363 -6.089 1.00 62.41 H new ATOM 0 HD1 PHE A 2 0.346 -1.021 -7.359 1.00 21.53 H new ATOM 0 HD2 PHE A 2 1.984 -2.958 -3.936 1.00 34.23 H new ATOM 0 HE1 PHE A 2 2.531 -0.004 -7.832 1.00 12.24 H new ATOM 0 HE2 PHE A 2 4.169 -1.939 -4.404 1.00 65.12 H new ATOM 0 HZ PHE A 2 4.448 -0.463 -6.355 1.00 61.41 H new ATOM 32 N LEU A 3 -1.788 -0.282 -4.893 1.00 63.20 N ATOM 33 CA LEU A 3 -2.793 0.751 -5.117 1.00 3.43 C ATOM 34 C LEU A 3 -3.806 0.307 -6.167 1.00 12.24 C ATOM 35 O LEU A 3 -3.558 -0.602 -6.959 1.00 41.43 O ATOM 36 CB LEU A 3 -2.123 2.055 -5.557 1.00 34.43 C ATOM 37 CG LEU A 3 -1.764 3.035 -4.440 1.00 31.04 C ATOM 38 CD1 LEU A 3 -0.375 2.738 -3.895 1.00 54.21 C ATOM 39 CD2 LEU A 3 -1.847 4.469 -4.942 1.00 2.13 C ATOM 0 H LEU A 3 -0.915 -0.137 -5.400 1.00 63.20 H new ATOM 0 HA LEU A 3 -3.321 0.919 -4.178 1.00 3.43 H new ATOM 0 HB2 LEU A 3 -1.212 1.806 -6.102 1.00 34.43 H new ATOM 0 HB3 LEU A 3 -2.786 2.562 -6.259 1.00 34.43 H new ATOM 0 HG LEU A 3 -2.483 2.913 -3.630 1.00 31.04 H new ATOM 0 HD11 LEU A 3 -0.137 3.446 -3.101 1.00 54.21 H new ATOM 0 HD12 LEU A 3 -0.350 1.724 -3.497 1.00 54.21 H new ATOM 0 HD13 LEU A 3 0.358 2.832 -4.696 1.00 54.21 H new ATOM 0 HD21 LEU A 3 -1.588 5.153 -4.134 1.00 2.13 H new ATOM 0 HD22 LEU A 3 -1.151 4.606 -5.770 1.00 2.13 H new ATOM 0 HD23 LEU A 3 -2.861 4.677 -5.283 1.00 2.13 H new ATOM 51 N PRO A 4 -4.976 0.964 -6.175 1.00 62.24 N ATOM 52 CA PRO A 4 -6.049 0.656 -7.125 1.00 33.21 C ATOM 53 C PRO A 4 -5.697 1.065 -8.551 1.00 31.20 C ATOM 54 O PRO A 4 -4.667 1.694 -8.791 1.00 4.40 O ATOM 55 CB PRO A 4 -7.229 1.483 -6.607 1.00 62.12 C ATOM 56 CG PRO A 4 -6.602 2.610 -5.861 1.00 55.24 C ATOM 57 CD PRO A 4 -5.340 2.058 -5.260 1.00 20.14 C ATOM 0 HA PRO A 4 -6.251 -0.414 -7.179 1.00 33.21 H new ATOM 0 HB2 PRO A 4 -7.848 1.847 -7.427 1.00 62.12 H new ATOM 0 HB3 PRO A 4 -7.874 0.890 -5.959 1.00 62.12 H new ATOM 0 HG2 PRO A 4 -6.384 3.445 -6.527 1.00 55.24 H new ATOM 0 HG3 PRO A 4 -7.271 2.986 -5.087 1.00 55.24 H new ATOM 0 HD2 PRO A 4 -4.557 2.814 -5.206 1.00 20.14 H new ATOM 0 HD3 PRO A 4 -5.503 1.695 -4.245 1.00 20.14 H new ATOM 65 N LYS A 5 -6.559 0.704 -9.495 1.00 73.42 N ATOM 66 CA LYS A 5 -6.341 1.034 -10.898 1.00 41.14 C ATOM 67 C LYS A 5 -7.463 1.920 -11.430 1.00 32.02 C ATOM 68 O LYS A 5 -7.870 1.798 -12.586 1.00 63.11 O ATOM 69 CB LYS A 5 -6.245 -0.243 -11.736 1.00 32.33 C ATOM 70 CG LYS A 5 -6.919 -1.443 -11.094 1.00 35.34 C ATOM 71 CD LYS A 5 -7.344 -2.467 -12.133 1.00 54.33 C ATOM 72 CE LYS A 5 -6.151 -2.999 -12.912 1.00 0.03 C ATOM 73 NZ LYS A 5 -6.024 -4.478 -12.790 1.00 1.35 N ATOM 0 H LYS A 5 -7.416 0.182 -9.313 1.00 73.42 H new ATOM 0 HA LYS A 5 -5.402 1.582 -10.974 1.00 41.14 H new ATOM 0 HB2 LYS A 5 -6.696 -0.062 -12.712 1.00 32.33 H new ATOM 0 HB3 LYS A 5 -5.194 -0.476 -11.909 1.00 32.33 H new ATOM 0 HG2 LYS A 5 -6.236 -1.907 -10.383 1.00 35.34 H new ATOM 0 HG3 LYS A 5 -7.791 -1.113 -10.530 1.00 35.34 H new ATOM 0 HD2 LYS A 5 -7.857 -3.294 -11.642 1.00 54.33 H new ATOM 0 HD3 LYS A 5 -8.057 -2.014 -12.822 1.00 54.33 H new ATOM 0 HE2 LYS A 5 -6.254 -2.729 -13.963 1.00 0.03 H new ATOM 0 HE3 LYS A 5 -5.239 -2.525 -12.549 1.00 0.03 H new ATOM 0 HZ1 LYS A 5 -5.199 -4.802 -13.335 1.00 1.35 H new ATOM 0 HZ2 LYS A 5 -5.901 -4.734 -11.790 1.00 1.35 H new ATOM 0 HZ3 LYS A 5 -6.883 -4.932 -13.160 1.00 1.35 H new ATOM 87 N LEU A 6 -7.959 2.812 -10.580 1.00 13.14 N ATOM 88 CA LEU A 6 -9.034 3.720 -10.964 1.00 52.33 C ATOM 89 C LEU A 6 -8.788 4.297 -12.355 1.00 34.20 C ATOM 90 O LEU A 6 -9.720 4.464 -13.143 1.00 2.35 O ATOM 91 CB LEU A 6 -9.160 4.854 -9.945 1.00 32.31 C ATOM 92 CG LEU A 6 -10.447 4.874 -9.120 1.00 12.15 C ATOM 93 CD1 LEU A 6 -10.144 5.200 -7.665 1.00 63.04 C ATOM 94 CD2 LEU A 6 -11.436 5.876 -9.698 1.00 4.55 C ATOM 0 H LEU A 6 -7.634 2.926 -9.620 1.00 13.14 H new ATOM 0 HA LEU A 6 -9.965 3.153 -10.984 1.00 52.33 H new ATOM 0 HB2 LEU A 6 -8.314 4.796 -9.260 1.00 32.31 H new ATOM 0 HB3 LEU A 6 -9.077 5.803 -10.475 1.00 32.31 H new ATOM 0 HG LEU A 6 -10.898 3.883 -9.163 1.00 12.15 H new ATOM 0 HD11 LEU A 6 -11.072 5.210 -7.093 1.00 63.04 H new ATOM 0 HD12 LEU A 6 -9.473 4.445 -7.255 1.00 63.04 H new ATOM 0 HD13 LEU A 6 -9.669 6.179 -7.603 1.00 63.04 H new ATOM 0 HD21 LEU A 6 -12.346 5.877 -9.098 1.00 4.55 H new ATOM 0 HD22 LEU A 6 -10.993 6.872 -9.687 1.00 4.55 H new ATOM 0 HD23 LEU A 6 -11.678 5.598 -10.724 1.00 4.55 H new ATOM 106 N PHE A 7 -7.528 4.597 -12.651 1.00 71.43 N ATOM 107 CA PHE A 7 -7.159 5.153 -13.948 1.00 12.23 C ATOM 108 C PHE A 7 -6.125 4.273 -14.643 1.00 62.10 C ATOM 109 O PHE A 7 -5.807 4.477 -15.814 1.00 75.24 O ATOM 110 CB PHE A 7 -6.609 6.571 -13.780 1.00 22.11 C ATOM 111 CG PHE A 7 -6.990 7.498 -14.898 1.00 52.32 C ATOM 112 CD1 PHE A 7 -6.051 7.898 -15.835 1.00 0.31 C ATOM 113 CD2 PHE A 7 -8.288 7.970 -15.012 1.00 41.52 C ATOM 114 CE1 PHE A 7 -6.399 8.751 -16.866 1.00 3.45 C ATOM 115 CE2 PHE A 7 -8.641 8.823 -16.041 1.00 14.23 C ATOM 116 CZ PHE A 7 -7.696 9.215 -16.968 1.00 5.23 C ATOM 0 H PHE A 7 -6.745 4.465 -12.011 1.00 71.43 H new ATOM 0 HA PHE A 7 -8.055 5.189 -14.568 1.00 12.23 H new ATOM 0 HB2 PHE A 7 -6.971 6.983 -12.838 1.00 22.11 H new ATOM 0 HB3 PHE A 7 -5.522 6.525 -13.711 1.00 22.11 H new ATOM 0 HD1 PHE A 7 -5.035 7.539 -15.759 1.00 0.31 H new ATOM 0 HD2 PHE A 7 -9.032 7.668 -14.289 1.00 41.52 H new ATOM 0 HE1 PHE A 7 -5.658 9.054 -17.591 1.00 3.45 H new ATOM 0 HE2 PHE A 7 -9.656 9.183 -16.120 1.00 14.23 H new ATOM 0 HZ PHE A 7 -7.970 9.883 -17.771 1.00 5.23 H new ATOM 126 N ALA A 8 -5.602 3.294 -13.912 1.00 35.22 N ATOM 127 CA ALA A 8 -4.605 2.381 -14.457 1.00 53.44 C ATOM 128 C ALA A 8 -5.234 1.414 -15.455 1.00 21.25 C ATOM 129 O ALA A 8 -4.570 0.935 -16.374 1.00 41.23 O ATOM 130 CB ALA A 8 -3.921 1.615 -13.335 1.00 41.12 C ATOM 0 H ALA A 8 -5.853 3.113 -12.940 1.00 35.22 H new ATOM 0 HA ALA A 8 -3.857 2.972 -14.986 1.00 53.44 H new ATOM 0 HB1 ALA A 8 -3.179 0.937 -13.757 1.00 41.12 H new ATOM 0 HB2 ALA A 8 -3.429 2.317 -12.662 1.00 41.12 H new ATOM 0 HB3 ALA A 8 -4.664 1.041 -12.781 1.00 41.12 H new ATOM 136 N LYS A 9 -6.518 1.129 -15.266 1.00 61.23 N ATOM 137 CA LYS A 9 -7.238 0.219 -16.149 1.00 65.51 C ATOM 138 C LYS A 9 -7.853 0.973 -17.324 1.00 23.53 C ATOM 139 O LYS A 9 -7.952 0.442 -18.430 1.00 73.43 O ATOM 140 CB LYS A 9 -8.331 -0.519 -15.373 1.00 54.24 C ATOM 141 CG LYS A 9 -9.326 0.408 -14.696 1.00 75.42 C ATOM 142 CD LYS A 9 -10.755 0.080 -15.097 1.00 12.23 C ATOM 143 CE LYS A 9 -11.342 -1.017 -14.222 1.00 64.53 C ATOM 144 NZ LYS A 9 -12.763 -1.300 -14.566 1.00 23.53 N ATOM 0 H LYS A 9 -7.082 1.515 -14.509 1.00 61.23 H new ATOM 0 HA LYS A 9 -6.526 -0.507 -16.540 1.00 65.51 H new ATOM 0 HB2 LYS A 9 -8.867 -1.179 -16.055 1.00 54.24 H new ATOM 0 HB3 LYS A 9 -7.865 -1.152 -14.618 1.00 54.24 H new ATOM 0 HG2 LYS A 9 -9.223 0.326 -13.614 1.00 75.42 H new ATOM 0 HG3 LYS A 9 -9.101 1.441 -14.961 1.00 75.42 H new ATOM 0 HD2 LYS A 9 -11.370 0.976 -15.020 1.00 12.23 H new ATOM 0 HD3 LYS A 9 -10.778 -0.234 -16.141 1.00 12.23 H new ATOM 0 HE2 LYS A 9 -10.753 -1.927 -14.336 1.00 64.53 H new ATOM 0 HE3 LYS A 9 -11.274 -0.722 -13.175 1.00 64.53 H new ATOM 0 HZ1 LYS A 9 -13.127 -2.053 -13.948 1.00 23.53 H new ATOM 0 HZ2 LYS A 9 -13.331 -0.439 -14.433 1.00 23.53 H new ATOM 0 HZ3 LYS A 9 -12.826 -1.606 -15.558 1.00 23.53 H new ATOM 158 N ILE A 10 -8.262 2.212 -17.076 1.00 13.01 N ATOM 159 CA ILE A 10 -8.865 3.039 -18.114 1.00 61.21 C ATOM 160 C ILE A 10 -7.816 3.522 -19.110 1.00 10.12 C ATOM 161 O ILE A 10 -8.122 3.785 -20.273 1.00 52.33 O ATOM 162 CB ILE A 10 -9.587 4.259 -17.513 1.00 51.34 C ATOM 163 CG1 ILE A 10 -8.586 5.379 -17.223 1.00 11.44 C ATOM 164 CG2 ILE A 10 -10.331 3.864 -16.246 1.00 63.03 C ATOM 165 CD1 ILE A 10 -8.415 6.350 -18.370 1.00 55.11 C ATOM 0 H ILE A 10 -8.187 2.666 -16.166 1.00 13.01 H new ATOM 0 HA ILE A 10 -9.594 2.415 -18.631 1.00 61.21 H new ATOM 0 HB ILE A 10 -10.314 4.626 -18.238 1.00 51.34 H new ATOM 0 HG12 ILE A 10 -8.913 5.927 -16.339 1.00 11.44 H new ATOM 0 HG13 ILE A 10 -7.618 4.937 -16.984 1.00 11.44 H new ATOM 0 HG21 ILE A 10 -10.836 4.737 -15.833 1.00 63.03 H new ATOM 0 HG22 ILE A 10 -11.068 3.096 -16.481 1.00 63.03 H new ATOM 0 HG23 ILE A 10 -9.623 3.475 -15.514 1.00 63.03 H new ATOM 0 HD11 ILE A 10 -7.691 7.116 -18.093 1.00 55.11 H new ATOM 0 HD12 ILE A 10 -8.058 5.815 -19.250 1.00 55.11 H new ATOM 0 HD13 ILE A 10 -9.373 6.820 -18.595 1.00 55.11 H new ATOM 177 N THR A 11 -6.575 3.636 -18.646 1.00 33.41 N ATOM 178 CA THR A 11 -5.480 4.086 -19.495 1.00 40.41 C ATOM 179 C THR A 11 -4.885 2.927 -20.287 1.00 10.44 C ATOM 180 O THR A 11 -4.410 1.948 -19.711 1.00 73.23 O ATOM 181 CB THR A 11 -4.365 4.754 -18.667 1.00 74.34 C ATOM 182 OG1 THR A 11 -4.007 3.916 -17.563 1.00 13.04 O ATOM 183 CG2 THR A 11 -4.813 6.114 -18.155 1.00 3.23 C ATOM 0 H THR A 11 -6.304 3.423 -17.686 1.00 33.41 H new ATOM 0 HA THR A 11 -5.897 4.818 -20.187 1.00 40.41 H new ATOM 0 HB THR A 11 -3.497 4.895 -19.312 1.00 74.34 H new ATOM 0 HG1 THR A 11 -4.640 4.055 -16.828 1.00 13.04 H new ATOM 0 HG21 THR A 11 -4.010 6.566 -17.573 1.00 3.23 H new ATOM 0 HG22 THR A 11 -5.057 6.758 -19.000 1.00 3.23 H new ATOM 0 HG23 THR A 11 -5.694 5.993 -17.524 1.00 3.23 H new ATOM 191 N LYS A 12 -4.913 3.045 -21.610 1.00 22.32 N ATOM 192 CA LYS A 12 -4.374 2.008 -22.482 1.00 33.42 C ATOM 193 C LYS A 12 -3.249 2.559 -23.352 1.00 75.33 C ATOM 194 O LYS A 12 -2.857 1.941 -24.343 1.00 12.14 O ATOM 195 CB LYS A 12 -5.482 1.430 -23.366 1.00 42.32 C ATOM 196 CG LYS A 12 -6.364 2.489 -24.005 1.00 63.03 C ATOM 197 CD LYS A 12 -7.534 2.856 -23.108 1.00 70.32 C ATOM 198 CE LYS A 12 -8.678 3.464 -23.905 1.00 70.21 C ATOM 199 NZ LYS A 12 -9.056 4.810 -23.394 1.00 11.35 N ATOM 0 H LYS A 12 -5.303 3.849 -22.102 1.00 22.32 H new ATOM 0 HA LYS A 12 -3.968 1.215 -21.854 1.00 33.42 H new ATOM 0 HB2 LYS A 12 -5.030 0.823 -24.151 1.00 42.32 H new ATOM 0 HB3 LYS A 12 -6.103 0.764 -22.767 1.00 42.32 H new ATOM 0 HG2 LYS A 12 -5.771 3.380 -24.214 1.00 63.03 H new ATOM 0 HG3 LYS A 12 -6.738 2.123 -24.961 1.00 63.03 H new ATOM 0 HD2 LYS A 12 -7.886 1.967 -22.585 1.00 70.32 H new ATOM 0 HD3 LYS A 12 -7.203 3.563 -22.347 1.00 70.32 H new ATOM 0 HE2 LYS A 12 -8.389 3.541 -24.953 1.00 70.21 H new ATOM 0 HE3 LYS A 12 -9.543 2.803 -23.861 1.00 70.21 H new ATOM 0 HZ1 LYS A 12 -9.839 5.190 -23.963 1.00 11.35 H new ATOM 0 HZ2 LYS A 12 -9.356 4.733 -22.401 1.00 11.35 H new ATOM 0 HZ3 LYS A 12 -8.238 5.449 -23.460 1.00 11.35 H new ATOM 213 N LYS A 13 -2.733 3.724 -22.976 1.00 60.32 N ATOM 214 CA LYS A 13 -1.651 4.357 -23.720 1.00 50.43 C ATOM 215 C LYS A 13 -0.324 4.211 -22.982 1.00 14.41 C ATOM 216 O LYS A 13 0.556 3.466 -23.410 1.00 11.22 O ATOM 217 CB LYS A 13 -1.960 5.839 -23.947 1.00 70.14 C ATOM 218 CG LYS A 13 -3.411 6.205 -23.686 1.00 22.32 C ATOM 219 CD LYS A 13 -3.762 7.556 -24.285 1.00 0.20 C ATOM 220 CE LYS A 13 -4.098 7.440 -25.764 1.00 35.23 C ATOM 221 NZ LYS A 13 -5.029 8.514 -26.207 1.00 12.50 N ATOM 0 H LYS A 13 -3.047 4.249 -22.160 1.00 60.32 H new ATOM 0 HA LYS A 13 -1.566 3.857 -24.685 1.00 50.43 H new ATOM 0 HB2 LYS A 13 -1.321 6.438 -23.299 1.00 70.14 H new ATOM 0 HB3 LYS A 13 -1.707 6.101 -24.974 1.00 70.14 H new ATOM 0 HG2 LYS A 13 -4.062 5.439 -24.108 1.00 22.32 H new ATOM 0 HG3 LYS A 13 -3.595 6.224 -22.612 1.00 22.32 H new ATOM 0 HD2 LYS A 13 -4.611 7.983 -23.750 1.00 0.20 H new ATOM 0 HD3 LYS A 13 -2.925 8.242 -24.154 1.00 0.20 H new ATOM 0 HE2 LYS A 13 -3.180 7.490 -26.350 1.00 35.23 H new ATOM 0 HE3 LYS A 13 -4.548 6.466 -25.959 1.00 35.23 H new ATOM 0 HZ1 LYS A 13 -5.233 8.400 -27.220 1.00 12.50 H new ATOM 0 HZ2 LYS A 13 -5.915 8.451 -25.666 1.00 12.50 H new ATOM 0 HZ3 LYS A 13 -4.590 9.443 -26.045 1.00 12.50 H new ATOM 235 N ASN A 14 -0.189 4.927 -21.870 1.00 33.10 N ATOM 236 CA ASN A 14 1.030 4.876 -21.072 1.00 20.35 C ATOM 237 C ASN A 14 1.256 3.474 -20.513 1.00 11.12 C ATOM 238 O ASN A 14 2.366 3.126 -20.112 1.00 44.32 O ATOM 239 CB ASN A 14 0.957 5.888 -19.926 1.00 65.24 C ATOM 240 CG ASN A 14 1.971 7.005 -20.078 1.00 2.55 C ATOM 241 OD1 ASN A 14 2.989 7.033 -19.386 1.00 64.20 O ATOM 242 ND2 ASN A 14 1.696 7.935 -20.985 1.00 70.12 N ATOM 0 H ASN A 14 -0.909 5.549 -21.502 1.00 33.10 H new ATOM 0 HA ASN A 14 1.869 5.130 -21.719 1.00 20.35 H new ATOM 0 HB2 ASN A 14 -0.045 6.314 -19.884 1.00 65.24 H new ATOM 0 HB3 ASN A 14 1.125 5.374 -18.979 1.00 65.24 H new ATOM 0 HD21 ASN A 14 2.340 8.712 -21.130 1.00 70.12 H new ATOM 0 HD22 ASN A 14 0.840 7.872 -21.537 1.00 70.12 H new ATOM 249 N MET A 15 0.195 2.674 -20.490 1.00 40.00 N ATOM 250 CA MET A 15 0.278 1.310 -19.982 1.00 61.52 C ATOM 251 C MET A 15 1.296 0.496 -20.775 1.00 23.45 C ATOM 252 O MET A 15 2.204 -0.106 -20.202 1.00 64.12 O ATOM 253 CB MET A 15 -1.093 0.634 -20.046 1.00 52.24 C ATOM 254 CG MET A 15 -1.160 -0.679 -19.285 1.00 21.44 C ATOM 255 SD MET A 15 -2.219 -0.585 -17.828 1.00 44.31 S ATOM 256 CE MET A 15 -1.539 -1.907 -16.829 1.00 11.20 C ATOM 0 H MET A 15 -0.732 2.947 -20.817 1.00 40.00 H new ATOM 0 HA MET A 15 0.604 1.355 -18.943 1.00 61.52 H new ATOM 0 HB2 MET A 15 -1.844 1.315 -19.645 1.00 52.24 H new ATOM 0 HB3 MET A 15 -1.351 0.453 -21.089 1.00 52.24 H new ATOM 0 HG2 MET A 15 -1.530 -1.460 -19.949 1.00 21.44 H new ATOM 0 HG3 MET A 15 -0.155 -0.970 -18.980 1.00 21.44 H new ATOM 0 HE1 MET A 15 -2.090 -1.975 -15.891 1.00 11.20 H new ATOM 0 HE2 MET A 15 -1.623 -2.851 -17.368 1.00 11.20 H new ATOM 0 HE3 MET A 15 -0.489 -1.701 -16.619 1.00 11.20 H new ATOM 266 N ALA A 16 1.138 0.482 -22.094 1.00 61.40 N ATOM 267 CA ALA A 16 2.045 -0.257 -22.964 1.00 74.02 C ATOM 268 C ALA A 16 3.374 0.474 -23.120 1.00 54.41 C ATOM 269 O ALA A 16 4.273 0.007 -23.820 1.00 14.01 O ATOM 270 CB ALA A 16 1.402 -0.484 -24.325 1.00 22.23 C ATOM 0 H ALA A 16 0.391 0.974 -22.584 1.00 61.40 H new ATOM 0 HA ALA A 16 2.245 -1.224 -22.502 1.00 74.02 H new ATOM 0 HB1 ALA A 16 2.090 -1.037 -24.965 1.00 22.23 H new ATOM 0 HB2 ALA A 16 0.482 -1.056 -24.202 1.00 22.23 H new ATOM 0 HB3 ALA A 16 1.173 0.478 -24.784 1.00 22.23 H new ATOM 276 N HIS A 17 3.491 1.625 -22.464 1.00 62.34 N ATOM 277 CA HIS A 17 4.711 2.421 -22.531 1.00 4.14 C ATOM 278 C HIS A 17 5.519 2.286 -21.243 1.00 51.12 C ATOM 279 O HIS A 17 6.709 2.602 -21.210 1.00 33.33 O ATOM 280 CB HIS A 17 4.373 3.891 -22.782 1.00 62.25 C ATOM 281 CG HIS A 17 4.839 4.393 -24.114 1.00 62.13 C ATOM 282 ND1 HIS A 17 6.156 4.341 -24.520 1.00 22.54 N ATOM 283 CD2 HIS A 17 4.155 4.958 -25.136 1.00 51.22 C ATOM 284 CE1 HIS A 17 6.262 4.853 -25.732 1.00 41.44 C ATOM 285 NE2 HIS A 17 5.062 5.235 -26.130 1.00 14.34 N ATOM 0 H HIS A 17 2.757 2.026 -21.881 1.00 62.34 H new ATOM 0 HA HIS A 17 5.314 2.048 -23.359 1.00 4.14 H new ATOM 0 HB2 HIS A 17 3.294 4.025 -22.710 1.00 62.25 H new ATOM 0 HB3 HIS A 17 4.823 4.498 -21.996 1.00 62.25 H new ATOM 0 HD2 HIS A 17 3.093 5.155 -25.165 1.00 51.22 H new ATOM 0 HE1 HIS A 17 7.175 4.944 -26.302 1.00 41.44 H new ATOM 0 HE2 HIS A 17 4.844 5.665 -27.029 1.00 14.34 H new ATOM 293 N ILE A 18 4.864 1.816 -20.187 1.00 4.34 N ATOM 294 CA ILE A 18 5.522 1.640 -18.898 1.00 20.32 C ATOM 295 C ILE A 18 6.798 0.816 -19.040 1.00 13.52 C ATOM 296 O ILE A 18 7.810 1.107 -18.403 1.00 45.42 O ATOM 297 CB ILE A 18 4.592 0.953 -17.881 1.00 32.15 C ATOM 298 CG1 ILE A 18 4.340 -0.500 -18.287 1.00 72.53 C ATOM 299 CG2 ILE A 18 3.278 1.712 -17.767 1.00 43.21 C ATOM 300 CD1 ILE A 18 3.125 -1.111 -17.625 1.00 20.44 C ATOM 0 H ILE A 18 3.879 1.550 -20.198 1.00 4.34 H new ATOM 0 HA ILE A 18 5.774 2.636 -18.534 1.00 20.32 H new ATOM 0 HB ILE A 18 5.078 0.959 -16.906 1.00 32.15 H new ATOM 0 HG12 ILE A 18 4.218 -0.550 -19.369 1.00 72.53 H new ATOM 0 HG13 ILE A 18 5.218 -1.096 -18.037 1.00 72.53 H new ATOM 0 HG21 ILE A 18 2.632 1.214 -17.044 1.00 43.21 H new ATOM 0 HG22 ILE A 18 3.474 2.732 -17.436 1.00 43.21 H new ATOM 0 HG23 ILE A 18 2.785 1.735 -18.739 1.00 43.21 H new ATOM 0 HD11 ILE A 18 3.008 -2.142 -17.960 1.00 20.44 H new ATOM 0 HD12 ILE A 18 3.253 -1.093 -16.543 1.00 20.44 H new ATOM 0 HD13 ILE A 18 2.237 -0.539 -17.895 1.00 20.44 H new ATOM 312 N ARG A 19 6.742 -0.212 -19.880 1.00 55.53 N ATOM 313 CA ARG A 19 7.893 -1.077 -20.107 1.00 13.12 C ATOM 314 C ARG A 19 8.353 -1.722 -18.803 1.00 1.32 C ATOM 315 O ARG A 19 8.120 -2.908 -18.569 1.00 43.15 O ATOM 316 CB ARG A 19 9.042 -0.281 -20.728 1.00 52.30 C ATOM 317 CG ARG A 19 9.504 -0.824 -22.070 1.00 74.23 C ATOM 318 CD ARG A 19 9.845 0.298 -23.038 1.00 23.01 C ATOM 319 NE ARG A 19 10.958 -0.056 -23.915 1.00 52.25 N ATOM 320 CZ ARG A 19 11.352 0.692 -24.940 1.00 3.11 C ATOM 321 NH1 ARG A 19 10.728 1.829 -25.214 1.00 3.53 N ATOM 322 NH2 ARG A 19 12.373 0.303 -25.693 1.00 24.03 N ATOM 0 H ARG A 19 5.911 -0.466 -20.415 1.00 55.53 H new ATOM 0 HA ARG A 19 7.593 -1.866 -20.797 1.00 13.12 H new ATOM 0 HB2 ARG A 19 8.728 0.755 -20.854 1.00 52.30 H new ATOM 0 HB3 ARG A 19 9.885 -0.278 -20.037 1.00 52.30 H new ATOM 0 HG2 ARG A 19 10.378 -1.459 -21.925 1.00 74.23 H new ATOM 0 HG3 ARG A 19 8.722 -1.451 -22.499 1.00 74.23 H new ATOM 0 HD2 ARG A 19 8.969 0.535 -23.642 1.00 23.01 H new ATOM 0 HD3 ARG A 19 10.098 1.197 -22.476 1.00 23.01 H new ATOM 0 HE ARG A 19 11.460 -0.925 -23.731 1.00 52.25 H new ATOM 0 HH11 ARG A 19 9.943 2.132 -24.637 1.00 3.53 H new ATOM 0 HH12 ARG A 19 11.033 2.401 -26.002 1.00 3.53 H new ATOM 0 HH21 ARG A 19 12.856 -0.571 -25.485 1.00 24.03 H new ATOM 0 HH22 ARG A 19 12.675 0.878 -26.480 1.00 24.03 H new TER 336 ARG A 19