USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 185 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 GLY N :NH3+ -136:sc= 0.0204 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -163:sc= -0.428! (180deg=-0.932!) USER MOD Single : A 4 SER OG : rot 42:sc= 0.092 USER MOD Single : A 5 SER OG : rot 21:sc= 0.71 USER MOD Single : A 7 THR OG1 : rot -87:sc= 0.221 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 109:sc= 0.0519 USER MOD Single : A 11 MET CE :methyl 160:sc= -0.165 (180deg=-0.735) USER MOD Single : A 14 LYS NZ :NH3+ 152:sc= 0.904 (180deg=-1.62!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 170:sc=-0.00907 (180deg=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.635 0.335 5.186 1.00 0.00 N ATOM 2 CA GLY A 1 -16.462 0.630 3.742 1.00 0.00 C ATOM 3 C GLY A 1 -15.893 -0.560 3.007 1.00 0.00 C ATOM 4 O GLY A 1 -16.260 -1.693 3.302 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.559 0.690 5.504 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.587 -0.693 5.339 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.880 0.801 5.728 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.423 0.905 3.306 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.800 1.487 3.620 1.00 0.00 H new ATOM 10 N VAL A 2 -14.984 -0.309 2.076 1.00 0.00 N ATOM 11 CA VAL A 2 -14.351 -1.383 1.321 1.00 0.00 C ATOM 12 C VAL A 2 -12.995 -0.931 0.782 1.00 0.00 C ATOM 13 O VAL A 2 -11.967 -1.483 1.148 1.00 0.00 O ATOM 14 CB VAL A 2 -15.262 -1.904 0.172 1.00 0.00 C ATOM 15 CG1 VAL A 2 -15.807 -0.763 -0.679 1.00 0.00 C ATOM 16 CG2 VAL A 2 -14.521 -2.914 -0.695 1.00 0.00 C ATOM 0 H VAL A 2 -14.668 0.628 1.825 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.193 -2.217 2.005 1.00 0.00 H new ATOM 0 HB VAL A 2 -16.112 -2.405 0.635 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -16.438 -1.168 -1.470 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -16.395 -0.092 -0.054 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.978 -0.212 -1.123 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -15.179 -3.263 -1.491 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.641 -2.442 -1.133 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.211 -3.761 -0.083 1.00 0.00 H new ATOM 26 N LYS A 3 -12.992 0.092 -0.057 1.00 0.00 N ATOM 27 CA LYS A 3 -11.749 0.615 -0.613 1.00 0.00 C ATOM 28 C LYS A 3 -10.915 1.258 0.488 1.00 0.00 C ATOM 29 O LYS A 3 -9.693 1.099 0.548 1.00 0.00 O ATOM 30 CB LYS A 3 -12.050 1.613 -1.736 1.00 0.00 C ATOM 31 CG LYS A 3 -11.692 1.083 -3.119 1.00 0.00 C ATOM 32 CD LYS A 3 -12.124 -0.367 -3.293 1.00 0.00 C ATOM 33 CE LYS A 3 -11.474 -1.005 -4.512 1.00 0.00 C ATOM 34 NZ LYS A 3 -11.592 -2.490 -4.489 1.00 0.00 N ATOM 0 H LYS A 3 -13.833 0.578 -0.369 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.173 -0.206 -1.039 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.110 1.867 -1.714 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -11.498 2.535 -1.553 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.170 1.699 -3.880 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.616 1.164 -3.273 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.860 -0.935 -2.401 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -13.208 -0.414 -3.392 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.941 -0.617 -5.417 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.421 -0.725 -4.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.910 -2.903 -5.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.393 -2.839 -3.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.556 -2.766 -4.764 1.00 0.00 H new ATOM 48 N SER A 4 -11.596 1.949 1.382 1.00 0.00 N ATOM 49 CA SER A 4 -10.964 2.604 2.516 1.00 0.00 C ATOM 50 C SER A 4 -10.642 1.595 3.625 1.00 0.00 C ATOM 51 O SER A 4 -10.870 1.859 4.804 1.00 0.00 O ATOM 52 CB SER A 4 -11.887 3.705 3.037 1.00 0.00 C ATOM 53 OG SER A 4 -13.254 3.339 2.878 1.00 0.00 O ATOM 0 H SER A 4 -12.608 2.074 1.344 1.00 0.00 H new ATOM 0 HA SER A 4 -10.021 3.045 2.193 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.677 3.893 4.090 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.690 4.634 2.501 1.00 0.00 H new ATOM 0 HG SER A 4 -13.371 2.397 3.120 1.00 0.00 H new ATOM 59 N SER A 5 -10.111 0.444 3.223 1.00 0.00 N ATOM 60 CA SER A 5 -9.747 -0.622 4.150 1.00 0.00 C ATOM 61 C SER A 5 -9.042 -1.755 3.406 1.00 0.00 C ATOM 62 O SER A 5 -8.157 -2.412 3.944 1.00 0.00 O ATOM 63 CB SER A 5 -10.993 -1.152 4.874 1.00 0.00 C ATOM 64 OG SER A 5 -12.081 -1.321 3.975 1.00 0.00 O ATOM 0 H SER A 5 -9.921 0.224 2.245 1.00 0.00 H new ATOM 0 HA SER A 5 -9.062 -0.215 4.894 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.761 -2.104 5.351 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.278 -0.460 5.666 1.00 0.00 H new ATOM 0 HG SER A 5 -11.741 -1.389 3.059 1.00 0.00 H new ATOM 70 N GLU A 6 -9.464 -1.975 2.168 1.00 0.00 N ATOM 71 CA GLU A 6 -8.916 -3.026 1.315 1.00 0.00 C ATOM 72 C GLU A 6 -7.828 -2.484 0.383 1.00 0.00 C ATOM 73 O GLU A 6 -6.898 -3.201 0.013 1.00 0.00 O ATOM 74 CB GLU A 6 -10.064 -3.669 0.520 1.00 0.00 C ATOM 75 CG GLU A 6 -9.642 -4.392 -0.749 1.00 0.00 C ATOM 76 CD GLU A 6 -10.219 -3.748 -1.994 1.00 0.00 C ATOM 77 OE1 GLU A 6 -9.908 -2.570 -2.259 1.00 0.00 O ATOM 78 OE2 GLU A 6 -10.999 -4.401 -2.714 1.00 0.00 O ATOM 0 H GLU A 6 -10.200 -1.427 1.723 1.00 0.00 H new ATOM 0 HA GLU A 6 -8.441 -3.782 1.940 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -10.583 -4.376 1.167 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -10.782 -2.893 0.256 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.554 -4.399 -0.816 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -9.965 -5.432 -0.697 1.00 0.00 H new ATOM 85 N THR A 7 -7.953 -1.229 -0.017 1.00 0.00 N ATOM 86 CA THR A 7 -6.985 -0.631 -0.925 1.00 0.00 C ATOM 87 C THR A 7 -6.093 0.409 -0.252 1.00 0.00 C ATOM 88 O THR A 7 -4.947 0.595 -0.653 1.00 0.00 O ATOM 89 CB THR A 7 -7.695 0.041 -2.100 1.00 0.00 C ATOM 90 OG1 THR A 7 -9.105 -0.166 -1.991 1.00 0.00 O ATOM 91 CG2 THR A 7 -7.200 -0.506 -3.426 1.00 0.00 C ATOM 0 H THR A 7 -8.709 -0.607 0.270 1.00 0.00 H new ATOM 0 HA THR A 7 -6.355 -1.452 -1.267 1.00 0.00 H new ATOM 0 HB THR A 7 -7.474 1.108 -2.067 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.344 -1.018 -2.412 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.723 -0.009 -4.243 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.129 -0.325 -3.517 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.392 -1.578 -3.472 1.00 0.00 H new ATOM 99 N THR A 8 -6.628 1.110 0.741 1.00 0.00 N ATOM 100 CA THR A 8 -5.880 2.163 1.427 1.00 0.00 C ATOM 101 C THR A 8 -4.572 1.641 2.024 1.00 0.00 C ATOM 102 O THR A 8 -3.541 2.311 1.964 1.00 0.00 O ATOM 103 CB THR A 8 -6.736 2.849 2.523 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.024 3.955 3.088 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.116 1.876 3.629 1.00 0.00 C ATOM 0 H THR A 8 -7.576 0.970 1.091 1.00 0.00 H new ATOM 0 HA THR A 8 -5.629 2.908 0.671 1.00 0.00 H new ATOM 0 HB THR A 8 -7.651 3.203 2.048 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.575 4.381 3.777 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.715 2.393 4.378 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.693 1.053 3.207 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.212 1.484 4.095 1.00 0.00 H new ATOM 113 N LEU A 9 -4.613 0.442 2.581 1.00 0.00 N ATOM 114 CA LEU A 9 -3.422 -0.153 3.175 1.00 0.00 C ATOM 115 C LEU A 9 -2.424 -0.549 2.087 1.00 0.00 C ATOM 116 O LEU A 9 -1.218 -0.371 2.239 1.00 0.00 O ATOM 117 CB LEU A 9 -3.780 -1.330 4.128 1.00 0.00 C ATOM 118 CG LEU A 9 -4.303 -2.659 3.532 1.00 0.00 C ATOM 119 CD1 LEU A 9 -5.441 -2.427 2.567 1.00 0.00 C ATOM 120 CD2 LEU A 9 -3.195 -3.463 2.871 1.00 0.00 C ATOM 0 H LEU A 9 -5.451 -0.137 2.636 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.936 0.596 3.800 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.888 -1.562 4.711 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.533 -0.967 4.828 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.683 -3.246 4.368 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.781 -3.383 2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.264 -1.936 3.086 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.100 -1.794 1.748 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.608 -4.387 2.467 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.754 -2.879 2.063 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.428 -3.700 3.608 1.00 0.00 H new ATOM 132 N THR A 10 -2.938 -1.059 0.980 1.00 0.00 N ATOM 133 CA THR A 10 -2.107 -1.461 -0.141 1.00 0.00 C ATOM 134 C THR A 10 -1.506 -0.232 -0.818 1.00 0.00 C ATOM 135 O THR A 10 -0.448 -0.297 -1.445 1.00 0.00 O ATOM 136 CB THR A 10 -2.938 -2.264 -1.160 1.00 0.00 C ATOM 137 OG1 THR A 10 -3.768 -3.203 -0.461 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.038 -3.010 -2.134 1.00 0.00 C ATOM 0 H THR A 10 -3.937 -1.205 0.834 1.00 0.00 H new ATOM 0 HA THR A 10 -1.300 -2.091 0.233 1.00 0.00 H new ATOM 0 HB THR A 10 -3.555 -1.568 -1.728 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.703 -2.914 -0.512 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.651 -3.568 -2.842 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.417 -2.296 -2.676 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.400 -3.701 -1.583 1.00 0.00 H new ATOM 146 N MET A 11 -2.195 0.892 -0.673 1.00 0.00 N ATOM 147 CA MET A 11 -1.758 2.145 -1.255 1.00 0.00 C ATOM 148 C MET A 11 -0.522 2.653 -0.553 1.00 0.00 C ATOM 149 O MET A 11 0.419 3.113 -1.188 1.00 0.00 O ATOM 150 CB MET A 11 -2.883 3.182 -1.185 1.00 0.00 C ATOM 151 CG MET A 11 -2.550 4.500 -1.868 1.00 0.00 C ATOM 152 SD MET A 11 -2.315 4.322 -3.649 1.00 0.00 S ATOM 153 CE MET A 11 -3.937 3.750 -4.154 1.00 0.00 C ATOM 0 H MET A 11 -3.068 0.957 -0.150 1.00 0.00 H new ATOM 0 HA MET A 11 -1.509 1.974 -2.302 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.779 2.763 -1.643 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.120 3.376 -0.139 1.00 0.00 H new ATOM 0 HG2 MET A 11 -3.352 5.214 -1.681 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.644 4.915 -1.426 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.070 3.930 -5.221 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.026 2.683 -3.952 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.703 4.289 -3.597 1.00 0.00 H new ATOM 163 N PHE A 12 -0.508 2.554 0.753 1.00 0.00 N ATOM 164 CA PHE A 12 0.647 2.996 1.490 1.00 0.00 C ATOM 165 C PHE A 12 1.766 1.977 1.304 1.00 0.00 C ATOM 166 O PHE A 12 2.942 2.323 1.264 1.00 0.00 O ATOM 167 CB PHE A 12 0.292 3.245 2.970 1.00 0.00 C ATOM 168 CG PHE A 12 0.391 2.062 3.904 1.00 0.00 C ATOM 169 CD1 PHE A 12 1.613 1.475 4.178 1.00 0.00 C ATOM 170 CD2 PHE A 12 -0.735 1.570 4.540 1.00 0.00 C ATOM 171 CE1 PHE A 12 1.714 0.415 5.057 1.00 0.00 C ATOM 172 CE2 PHE A 12 -0.644 0.513 5.428 1.00 0.00 C ATOM 173 CZ PHE A 12 0.582 -0.065 5.686 1.00 0.00 C ATOM 0 H PHE A 12 -1.269 2.178 1.319 1.00 0.00 H new ATOM 0 HA PHE A 12 0.998 3.954 1.107 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.945 4.031 3.348 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.727 3.628 3.015 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.503 1.852 3.696 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.698 2.017 4.341 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.675 -0.037 5.252 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.531 0.141 5.919 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.656 -0.891 6.378 1.00 0.00 H new ATOM 183 N LEU A 13 1.381 0.711 1.180 1.00 0.00 N ATOM 184 CA LEU A 13 2.334 -0.372 0.996 1.00 0.00 C ATOM 185 C LEU A 13 3.134 -0.229 -0.296 1.00 0.00 C ATOM 186 O LEU A 13 4.350 -0.406 -0.288 1.00 0.00 O ATOM 187 CB LEU A 13 1.619 -1.724 1.016 1.00 0.00 C ATOM 188 CG LEU A 13 1.263 -2.259 2.404 1.00 0.00 C ATOM 189 CD1 LEU A 13 0.465 -3.548 2.287 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.524 -2.490 3.223 1.00 0.00 C ATOM 0 H LEU A 13 0.407 0.411 1.204 1.00 0.00 H new ATOM 0 HA LEU A 13 3.038 -0.318 1.827 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.703 -1.640 0.432 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.250 -2.457 0.514 1.00 0.00 H new ATOM 0 HG LEU A 13 0.649 -1.516 2.914 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.220 -3.916 3.283 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.455 -3.358 1.734 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.057 -4.296 1.760 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.254 -2.871 4.208 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.160 -3.216 2.716 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.064 -1.549 3.333 1.00 0.00 H new ATOM 202 N LYS A 14 2.455 0.073 -1.406 1.00 0.00 N ATOM 203 CA LYS A 14 3.135 0.200 -2.698 1.00 0.00 C ATOM 204 C LYS A 14 4.255 1.242 -2.674 1.00 0.00 C ATOM 205 O LYS A 14 5.202 1.151 -3.448 1.00 0.00 O ATOM 206 CB LYS A 14 2.136 0.485 -3.842 1.00 0.00 C ATOM 207 CG LYS A 14 1.261 1.724 -3.671 1.00 0.00 C ATOM 208 CD LYS A 14 2.002 3.017 -3.998 1.00 0.00 C ATOM 209 CE LYS A 14 1.093 4.229 -3.846 1.00 0.00 C ATOM 210 NZ LYS A 14 1.855 5.507 -3.820 1.00 0.00 N ATOM 0 H LYS A 14 1.448 0.232 -1.437 1.00 0.00 H new ATOM 0 HA LYS A 14 3.604 -0.765 -2.892 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.697 0.586 -4.771 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.486 -0.382 -3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.386 1.638 -4.316 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.897 1.768 -2.644 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.864 3.121 -3.339 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.384 2.972 -5.018 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.379 4.251 -4.670 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.515 4.134 -2.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.257 6.275 -4.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.138 5.723 -2.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.704 5.417 -4.415 1.00 0.00 H new ATOM 224 N GLU A 15 4.152 2.233 -1.798 1.00 0.00 N ATOM 225 CA GLU A 15 5.179 3.260 -1.724 1.00 0.00 C ATOM 226 C GLU A 15 6.151 3.013 -0.573 1.00 0.00 C ATOM 227 O GLU A 15 7.360 3.167 -0.735 1.00 0.00 O ATOM 228 CB GLU A 15 4.550 4.650 -1.617 1.00 0.00 C ATOM 229 CG GLU A 15 3.602 4.822 -0.447 1.00 0.00 C ATOM 230 CD GLU A 15 2.919 6.168 -0.463 1.00 0.00 C ATOM 231 OE1 GLU A 15 2.209 6.457 -1.451 1.00 0.00 O ATOM 232 OE2 GLU A 15 3.104 6.938 0.497 1.00 0.00 O ATOM 0 H GLU A 15 3.381 2.346 -1.140 1.00 0.00 H new ATOM 0 HA GLU A 15 5.754 3.211 -2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.346 5.390 -1.535 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.011 4.863 -2.540 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.850 4.034 -0.472 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.154 4.707 0.486 1.00 0.00 H new ATOM 239 N MET A 16 5.624 2.640 0.587 1.00 0.00 N ATOM 240 CA MET A 16 6.458 2.391 1.760 1.00 0.00 C ATOM 241 C MET A 16 7.436 1.250 1.524 1.00 0.00 C ATOM 242 O MET A 16 8.573 1.305 1.984 1.00 0.00 O ATOM 243 CB MET A 16 5.603 2.112 2.997 1.00 0.00 C ATOM 244 CG MET A 16 4.788 3.312 3.452 1.00 0.00 C ATOM 245 SD MET A 16 5.805 4.762 3.795 1.00 0.00 S ATOM 246 CE MET A 16 4.533 5.999 4.058 1.00 0.00 C ATOM 0 H MET A 16 4.625 2.503 0.742 1.00 0.00 H new ATOM 0 HA MET A 16 7.037 3.297 1.938 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.928 1.284 2.783 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.251 1.792 3.813 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.057 3.561 2.683 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.229 3.046 4.349 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.999 6.958 4.282 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.925 6.092 3.158 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.901 5.699 4.894 1.00 0.00 H new ATOM 256 N GLN A 17 7.006 0.223 0.800 1.00 0.00 N ATOM 257 CA GLN A 17 7.877 -0.912 0.510 1.00 0.00 C ATOM 258 C GLN A 17 9.063 -0.476 -0.346 1.00 0.00 C ATOM 259 O GLN A 17 10.178 -0.961 -0.173 1.00 0.00 O ATOM 260 CB GLN A 17 7.101 -2.041 -0.170 1.00 0.00 C ATOM 261 CG GLN A 17 6.141 -2.756 0.769 1.00 0.00 C ATOM 262 CD GLN A 17 5.429 -3.919 0.108 1.00 0.00 C ATOM 263 OE1 GLN A 17 4.693 -3.745 -0.860 1.00 0.00 O ATOM 264 NE2 GLN A 17 5.642 -5.117 0.631 1.00 0.00 N ATOM 0 H GLN A 17 6.068 0.152 0.406 1.00 0.00 H new ATOM 0 HA GLN A 17 8.261 -1.293 1.456 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.541 -1.633 -1.011 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.807 -2.764 -0.578 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.692 -3.119 1.637 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.401 -2.044 1.136 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.261 -5.220 1.435 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.187 -5.937 0.229 1.00 0.00 H new ATOM 273 N LEU A 18 8.826 0.462 -1.252 1.00 0.00 N ATOM 274 CA LEU A 18 9.889 0.978 -2.104 1.00 0.00 C ATOM 275 C LEU A 18 10.834 1.849 -1.282 1.00 0.00 C ATOM 276 O LEU A 18 12.037 1.895 -1.529 1.00 0.00 O ATOM 277 CB LEU A 18 9.308 1.785 -3.268 1.00 0.00 C ATOM 278 CG LEU A 18 8.411 0.999 -4.225 1.00 0.00 C ATOM 279 CD1 LEU A 18 7.889 1.906 -5.328 1.00 0.00 C ATOM 280 CD2 LEU A 18 9.164 -0.183 -4.819 1.00 0.00 C ATOM 0 H LEU A 18 7.910 0.880 -1.416 1.00 0.00 H new ATOM 0 HA LEU A 18 10.444 0.135 -2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.735 2.618 -2.861 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.132 2.214 -3.838 1.00 0.00 H new ATOM 0 HG LEU A 18 7.561 0.614 -3.661 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.252 1.331 -6.001 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.312 2.719 -4.888 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.729 2.319 -5.887 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.508 -0.729 -5.497 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.034 0.178 -5.368 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.491 -0.846 -4.018 1.00 0.00 H new ATOM 292 N LYS A 19 10.262 2.541 -0.305 1.00 0.00 N ATOM 293 CA LYS A 19 11.018 3.426 0.575 1.00 0.00 C ATOM 294 C LYS A 19 11.861 2.638 1.579 1.00 0.00 C ATOM 295 O LYS A 19 12.959 3.059 1.939 1.00 0.00 O ATOM 296 CB LYS A 19 10.058 4.355 1.324 1.00 0.00 C ATOM 297 CG LYS A 19 9.302 5.314 0.417 1.00 0.00 C ATOM 298 CD LYS A 19 8.088 5.913 1.116 1.00 0.00 C ATOM 299 CE LYS A 19 8.478 6.727 2.340 1.00 0.00 C ATOM 300 NZ LYS A 19 9.305 7.910 1.980 1.00 0.00 N ATOM 0 H LYS A 19 9.264 2.506 -0.100 1.00 0.00 H new ATOM 0 HA LYS A 19 11.696 4.014 -0.044 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.340 3.750 1.878 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.622 4.931 2.057 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.969 6.114 0.097 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.981 4.788 -0.482 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.544 6.548 0.417 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.410 5.113 1.414 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.578 7.058 2.858 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.031 6.095 3.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.408 8.528 2.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.245 7.594 1.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.842 8.437 1.212 1.00 0.00 H new ATOM 314 N GLY A 20 11.331 1.514 2.044 1.00 0.00 N ATOM 315 CA GLY A 20 12.038 0.705 3.016 1.00 0.00 C ATOM 316 C GLY A 20 11.254 -0.528 3.410 1.00 0.00 C ATOM 317 O GLY A 20 10.751 -0.619 4.529 1.00 0.00 O ATOM 0 H GLY A 20 10.421 1.148 1.764 1.00 0.00 H new ATOM 0 HA2 GLY A 20 13.002 0.405 2.605 1.00 0.00 H new ATOM 0 HA3 GLY A 20 12.243 1.303 3.904 1.00 0.00 H new ATOM 321 N LEU A 21 11.134 -1.461 2.472 1.00 0.00 N ATOM 322 CA LEU A 21 10.396 -2.706 2.688 1.00 0.00 C ATOM 323 C LEU A 21 10.953 -3.476 3.887 1.00 0.00 C ATOM 324 O LEU A 21 12.135 -3.824 3.917 1.00 0.00 O ATOM 325 CB LEU A 21 10.467 -3.571 1.417 1.00 0.00 C ATOM 326 CG LEU A 21 9.565 -4.814 1.381 1.00 0.00 C ATOM 327 CD1 LEU A 21 9.209 -5.160 -0.056 1.00 0.00 C ATOM 328 CD2 LEU A 21 10.247 -6.004 2.041 1.00 0.00 C ATOM 0 H LEU A 21 11.544 -1.379 1.541 1.00 0.00 H new ATOM 0 HA LEU A 21 9.356 -2.462 2.904 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.216 -2.943 0.563 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.499 -3.895 1.282 1.00 0.00 H new ATOM 0 HG LEU A 21 8.655 -4.586 1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.569 -6.043 -0.070 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.681 -4.322 -0.512 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.121 -5.364 -0.618 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.586 -6.870 2.001 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.174 -6.230 1.514 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.470 -5.765 3.081 1.00 0.00 H new ATOM 340 N PRO A 22 10.099 -3.744 4.887 1.00 0.00 N ATOM 341 CA PRO A 22 10.481 -4.471 6.090 1.00 0.00 C ATOM 342 C PRO A 22 10.278 -5.981 5.947 1.00 0.00 C ATOM 343 O PRO A 22 11.004 -6.743 6.618 1.00 0.00 O ATOM 344 CB PRO A 22 9.531 -3.895 7.135 1.00 0.00 C ATOM 345 CG PRO A 22 8.289 -3.535 6.379 1.00 0.00 C ATOM 346 CD PRO A 22 8.681 -3.356 4.927 1.00 0.00 C ATOM 347 OXT PRO A 22 9.384 -6.388 5.168 1.00 0.00 O ATOM 0 HA PRO A 22 11.537 -4.357 6.333 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.319 -4.623 7.918 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.964 -3.021 7.621 1.00 0.00 H new ATOM 0 HG2 PRO A 22 7.537 -4.318 6.480 1.00 0.00 H new ATOM 0 HG3 PRO A 22 7.851 -2.619 6.774 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.078 -3.983 4.271 1.00 0.00 H new ATOM 0 HD3 PRO A 22 8.540 -2.326 4.600 1.00 0.00 H new TER 355 PRO A 22