USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 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+ -128:sc= 0.863 (180deg=-2.7!) USER MOD Single : A 3 LYS NZ :NH3+ 145:sc= -0.405 (180deg=-1.85) USER MOD Single : A 4 SER OG : rot 160:sc= -0.0486 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 69:sc= 1.25 USER MOD Single : A 11 MET CE :methyl 161:sc= -0.0999 (180deg=-0.54) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -4.41! K(o=-4.4!,f=-0.98) USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= 0.019 (180deg=-1.17!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.410 -8.183 -0.051 1.00 0.00 N ATOM 2 CA GLY A 1 -10.599 -7.515 -0.650 1.00 0.00 C ATOM 3 C GLY A 1 -10.212 -6.524 -1.729 1.00 0.00 C ATOM 4 O GLY A 1 -10.837 -6.473 -2.789 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.542 -9.214 -0.077 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.559 -7.929 -0.593 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.298 -7.873 0.935 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.264 -8.269 -1.072 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.157 -7.000 0.132 1.00 0.00 H new ATOM 10 N VAL A 2 -9.166 -5.753 -1.454 1.00 0.00 N ATOM 11 CA VAL A 2 -8.638 -4.756 -2.379 1.00 0.00 C ATOM 12 C VAL A 2 -9.692 -3.706 -2.756 1.00 0.00 C ATOM 13 O VAL A 2 -9.903 -2.735 -2.028 1.00 0.00 O ATOM 14 CB VAL A 2 -8.061 -5.411 -3.662 1.00 0.00 C ATOM 15 CG1 VAL A 2 -7.313 -4.389 -4.509 1.00 0.00 C ATOM 16 CG2 VAL A 2 -7.145 -6.575 -3.309 1.00 0.00 C ATOM 0 H VAL A 2 -8.655 -5.803 -0.573 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.827 -4.251 -1.854 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.898 -5.793 -4.246 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.919 -4.875 -5.402 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.994 -3.590 -4.801 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.490 -3.970 -3.931 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.752 -7.019 -4.224 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.319 -6.215 -2.696 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.708 -7.326 -2.754 1.00 0.00 H new ATOM 26 N LYS A 3 -10.327 -3.908 -3.900 1.00 0.00 N ATOM 27 CA LYS A 3 -11.340 -2.993 -4.432 1.00 0.00 C ATOM 28 C LYS A 3 -12.450 -2.658 -3.434 1.00 0.00 C ATOM 29 O LYS A 3 -13.080 -1.612 -3.549 1.00 0.00 O ATOM 30 CB LYS A 3 -11.944 -3.601 -5.695 1.00 0.00 C ATOM 31 CG LYS A 3 -12.598 -4.951 -5.457 1.00 0.00 C ATOM 32 CD LYS A 3 -12.516 -5.851 -6.678 1.00 0.00 C ATOM 33 CE LYS A 3 -13.479 -5.428 -7.785 1.00 0.00 C ATOM 34 NZ LYS A 3 -13.046 -4.179 -8.475 1.00 0.00 N ATOM 0 H LYS A 3 -10.156 -4.718 -4.496 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.837 -2.052 -4.652 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.684 -2.913 -6.103 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -11.162 -3.711 -6.447 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.116 -5.443 -4.612 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.643 -4.804 -5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.497 -5.841 -7.065 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.735 -6.877 -6.384 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.562 -6.232 -8.516 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -14.472 -5.279 -7.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.299 -4.233 -9.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -13.521 -3.361 -8.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.016 -4.070 -8.382 1.00 0.00 H new ATOM 48 N SER A 4 -12.698 -3.545 -2.480 1.00 0.00 N ATOM 49 CA SER A 4 -13.745 -3.327 -1.491 1.00 0.00 C ATOM 50 C SER A 4 -13.477 -2.080 -0.644 1.00 0.00 C ATOM 51 O SER A 4 -14.318 -1.186 -0.559 1.00 0.00 O ATOM 52 CB SER A 4 -13.861 -4.563 -0.595 1.00 0.00 C ATOM 53 OG SER A 4 -12.584 -4.972 -0.120 1.00 0.00 O ATOM 0 H SER A 4 -12.189 -4.422 -2.370 1.00 0.00 H new ATOM 0 HA SER A 4 -14.685 -3.163 -2.019 1.00 0.00 H new ATOM 0 HB2 SER A 4 -14.514 -4.344 0.250 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.324 -5.378 -1.152 1.00 0.00 H new ATOM 0 HG SER A 4 -12.695 -5.533 0.676 1.00 0.00 H new ATOM 59 N SER A 5 -12.302 -2.045 -0.026 1.00 0.00 N ATOM 60 CA SER A 5 -11.889 -0.937 0.836 1.00 0.00 C ATOM 61 C SER A 5 -10.552 -1.280 1.463 1.00 0.00 C ATOM 62 O SER A 5 -10.291 -0.998 2.630 1.00 0.00 O ATOM 63 CB SER A 5 -12.927 -0.715 1.935 1.00 0.00 C ATOM 64 OG SER A 5 -13.063 -1.872 2.749 1.00 0.00 O ATOM 0 H SER A 5 -11.605 -2.785 -0.107 1.00 0.00 H new ATOM 0 HA SER A 5 -11.802 -0.025 0.245 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.633 0.135 2.551 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.889 -0.466 1.487 1.00 0.00 H new ATOM 0 HG SER A 5 -13.731 -1.705 3.446 1.00 0.00 H new ATOM 70 N GLU A 6 -9.735 -1.947 0.681 1.00 0.00 N ATOM 71 CA GLU A 6 -8.447 -2.415 1.139 1.00 0.00 C ATOM 72 C GLU A 6 -7.347 -1.996 0.166 1.00 0.00 C ATOM 73 O GLU A 6 -6.165 -1.984 0.495 1.00 0.00 O ATOM 74 CB GLU A 6 -8.573 -3.929 1.277 1.00 0.00 C ATOM 75 CG GLU A 6 -7.278 -4.712 1.345 1.00 0.00 C ATOM 76 CD GLU A 6 -7.536 -6.186 1.123 1.00 0.00 C ATOM 77 OE1 GLU A 6 -8.303 -6.784 1.905 1.00 0.00 O ATOM 78 OE2 GLU A 6 -7.060 -6.730 0.111 1.00 0.00 O ATOM 0 H GLU A 6 -9.944 -2.180 -0.290 1.00 0.00 H new ATOM 0 HA GLU A 6 -8.166 -1.978 2.097 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -9.148 -4.143 2.178 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -9.153 -4.301 0.432 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.582 -4.341 0.592 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.806 -4.562 2.316 1.00 0.00 H new ATOM 85 N THR A 7 -7.755 -1.633 -1.035 1.00 0.00 N ATOM 86 CA THR A 7 -6.829 -1.202 -2.060 1.00 0.00 C ATOM 87 C THR A 7 -6.114 0.080 -1.641 1.00 0.00 C ATOM 88 O THR A 7 -4.968 0.305 -2.013 1.00 0.00 O ATOM 89 CB THR A 7 -7.558 -1.003 -3.406 1.00 0.00 C ATOM 90 OG1 THR A 7 -6.615 -0.780 -4.461 1.00 0.00 O ATOM 91 CG2 THR A 7 -8.541 0.159 -3.346 1.00 0.00 C ATOM 0 H THR A 7 -8.733 -1.629 -1.325 1.00 0.00 H new ATOM 0 HA THR A 7 -6.080 -1.983 -2.189 1.00 0.00 H new ATOM 0 HB THR A 7 -8.119 -1.916 -3.608 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.094 -0.657 -5.307 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.035 0.268 -4.312 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.288 -0.036 -2.576 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.005 1.077 -3.107 1.00 0.00 H new ATOM 99 N THR A 8 -6.797 0.907 -0.854 1.00 0.00 N ATOM 100 CA THR A 8 -6.221 2.155 -0.377 1.00 0.00 C ATOM 101 C THR A 8 -5.121 1.886 0.651 1.00 0.00 C ATOM 102 O THR A 8 -4.058 2.507 0.620 1.00 0.00 O ATOM 103 CB THR A 8 -7.306 3.087 0.220 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.701 4.248 0.796 1.00 0.00 O ATOM 105 CG2 THR A 8 -8.145 2.371 1.270 1.00 0.00 C ATOM 0 H THR A 8 -7.750 0.733 -0.535 1.00 0.00 H new ATOM 0 HA THR A 8 -5.778 2.663 -1.234 1.00 0.00 H new ATOM 0 HB THR A 8 -7.965 3.386 -0.595 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.397 4.829 1.168 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.895 3.056 1.666 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.641 1.513 0.816 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.501 2.031 2.081 1.00 0.00 H new ATOM 113 N LEU A 9 -5.370 0.937 1.547 1.00 0.00 N ATOM 114 CA LEU A 9 -4.394 0.582 2.566 1.00 0.00 C ATOM 115 C LEU A 9 -3.213 -0.141 1.926 1.00 0.00 C ATOM 116 O LEU A 9 -2.062 0.055 2.305 1.00 0.00 O ATOM 117 CB LEU A 9 -5.056 -0.248 3.687 1.00 0.00 C ATOM 118 CG LEU A 9 -5.629 -1.613 3.294 1.00 0.00 C ATOM 119 CD1 LEU A 9 -4.579 -2.709 3.400 1.00 0.00 C ATOM 120 CD2 LEU A 9 -6.836 -1.947 4.158 1.00 0.00 C ATOM 0 H LEU A 9 -6.238 0.402 1.587 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.009 1.489 3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.318 -0.404 4.474 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.861 0.346 4.118 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.945 -1.556 2.252 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.020 -3.664 3.114 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.746 -2.480 2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.218 -2.769 4.427 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.233 -2.920 3.868 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.537 -1.975 5.206 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.604 -1.186 4.020 1.00 0.00 H new ATOM 132 N THR A 10 -3.506 -0.958 0.928 1.00 0.00 N ATOM 133 CA THR A 10 -2.477 -1.689 0.212 1.00 0.00 C ATOM 134 C THR A 10 -1.693 -0.741 -0.701 1.00 0.00 C ATOM 135 O THR A 10 -0.598 -1.062 -1.166 1.00 0.00 O ATOM 136 CB THR A 10 -3.098 -2.829 -0.623 1.00 0.00 C ATOM 137 OG1 THR A 10 -3.993 -3.593 0.191 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.029 -3.754 -1.183 1.00 0.00 C ATOM 0 H THR A 10 -4.454 -1.131 0.595 1.00 0.00 H new ATOM 0 HA THR A 10 -1.796 -2.125 0.943 1.00 0.00 H new ATOM 0 HB THR A 10 -3.637 -2.376 -1.455 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.783 -3.053 0.404 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.501 -4.545 -1.765 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.355 -3.185 -1.823 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.464 -4.196 -0.362 1.00 0.00 H new ATOM 146 N MET A 11 -2.268 0.433 -0.950 1.00 0.00 N ATOM 147 CA MET A 11 -1.649 1.432 -1.806 1.00 0.00 C ATOM 148 C MET A 11 -0.508 2.129 -1.087 1.00 0.00 C ATOM 149 O MET A 11 0.577 2.294 -1.646 1.00 0.00 O ATOM 150 CB MET A 11 -2.687 2.459 -2.262 1.00 0.00 C ATOM 151 CG MET A 11 -2.150 3.474 -3.260 1.00 0.00 C ATOM 152 SD MET A 11 -1.567 2.707 -4.785 1.00 0.00 S ATOM 153 CE MET A 11 -3.081 1.969 -5.399 1.00 0.00 C ATOM 0 H MET A 11 -3.170 0.714 -0.565 1.00 0.00 H new ATOM 0 HA MET A 11 -1.245 0.924 -2.682 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.531 1.934 -2.710 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.068 2.989 -1.389 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.933 4.195 -3.496 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.332 4.031 -2.802 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.977 1.757 -6.463 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.277 1.041 -4.862 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.911 2.659 -5.246 1.00 0.00 H new ATOM 163 N PHE A 12 -0.747 2.527 0.158 1.00 0.00 N ATOM 164 CA PHE A 12 0.281 3.201 0.934 1.00 0.00 C ATOM 165 C PHE A 12 1.431 2.245 1.200 1.00 0.00 C ATOM 166 O PHE A 12 2.583 2.652 1.352 1.00 0.00 O ATOM 167 CB PHE A 12 -0.289 3.797 2.247 1.00 0.00 C ATOM 168 CG PHE A 12 -0.687 2.820 3.341 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.207 1.879 3.836 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.955 2.877 3.899 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.151 1.012 4.845 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.319 2.015 4.919 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.418 1.079 5.390 1.00 0.00 C ATOM 0 H PHE A 12 -1.634 2.396 0.645 1.00 0.00 H new ATOM 0 HA PHE A 12 0.659 4.043 0.354 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.455 4.479 2.658 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.165 4.395 1.994 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.203 1.826 3.421 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.667 3.602 3.534 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.557 0.282 5.209 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.309 2.074 5.347 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.704 0.402 6.182 1.00 0.00 H new ATOM 183 N LEU A 13 1.092 0.963 1.259 1.00 0.00 N ATOM 184 CA LEU A 13 2.062 -0.079 1.515 1.00 0.00 C ATOM 185 C LEU A 13 3.110 -0.115 0.415 1.00 0.00 C ATOM 186 O LEU A 13 4.286 -0.320 0.682 1.00 0.00 O ATOM 187 CB LEU A 13 1.361 -1.435 1.631 1.00 0.00 C ATOM 188 CG LEU A 13 2.254 -2.604 2.050 1.00 0.00 C ATOM 189 CD1 LEU A 13 2.784 -2.398 3.461 1.00 0.00 C ATOM 190 CD2 LEU A 13 1.491 -3.916 1.950 1.00 0.00 C ATOM 0 H LEU A 13 0.139 0.624 1.130 1.00 0.00 H new ATOM 0 HA LEU A 13 2.564 0.137 2.458 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.549 -1.344 2.352 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.908 -1.674 0.669 1.00 0.00 H new ATOM 0 HG LEU A 13 3.106 -2.647 1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.417 -3.241 3.739 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.368 -1.478 3.500 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.948 -2.327 4.157 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.140 -4.738 2.251 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.621 -3.882 2.605 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.165 -4.070 0.921 1.00 0.00 H new ATOM 202 N LYS A 14 2.679 0.096 -0.822 1.00 0.00 N ATOM 203 CA LYS A 14 3.596 0.089 -1.955 1.00 0.00 C ATOM 204 C LYS A 14 4.647 1.178 -1.801 1.00 0.00 C ATOM 205 O LYS A 14 5.836 0.928 -1.966 1.00 0.00 O ATOM 206 CB LYS A 14 2.831 0.276 -3.269 1.00 0.00 C ATOM 207 CG LYS A 14 1.653 -0.671 -3.423 1.00 0.00 C ATOM 208 CD LYS A 14 2.084 -2.125 -3.320 1.00 0.00 C ATOM 209 CE LYS A 14 0.886 -3.045 -3.169 1.00 0.00 C ATOM 210 NZ LYS A 14 1.289 -4.470 -3.015 1.00 0.00 N ATOM 0 H LYS A 14 1.705 0.273 -1.066 1.00 0.00 H new ATOM 0 HA LYS A 14 4.098 -0.878 -1.979 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.472 1.303 -3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.517 0.130 -4.104 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.910 -0.456 -2.655 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.173 -0.501 -4.387 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.649 -2.403 -4.210 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.751 -2.249 -2.467 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.301 -2.738 -2.302 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.240 -2.944 -4.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.440 -5.062 -2.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.825 -4.772 -3.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.884 -4.573 -2.168 1.00 0.00 H new ATOM 224 N GLU A 15 4.193 2.378 -1.473 1.00 0.00 N ATOM 225 CA GLU A 15 5.079 3.522 -1.285 1.00 0.00 C ATOM 226 C GLU A 15 6.070 3.258 -0.152 1.00 0.00 C ATOM 227 O GLU A 15 7.277 3.452 -0.308 1.00 0.00 O ATOM 228 CB GLU A 15 4.236 4.775 -0.996 1.00 0.00 C ATOM 229 CG GLU A 15 5.001 6.096 -1.040 1.00 0.00 C ATOM 230 CD GLU A 15 5.864 6.339 0.186 1.00 0.00 C ATOM 231 OE1 GLU A 15 5.343 6.252 1.321 1.00 0.00 O ATOM 232 OE2 GLU A 15 7.071 6.625 0.026 1.00 0.00 O ATOM 0 H GLU A 15 3.205 2.588 -1.330 1.00 0.00 H new ATOM 0 HA GLU A 15 5.656 3.683 -2.196 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.422 4.821 -1.719 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.782 4.669 -0.011 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.633 6.111 -1.928 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.289 6.915 -1.141 1.00 0.00 H new ATOM 239 N MET A 16 5.553 2.823 0.988 1.00 0.00 N ATOM 240 CA MET A 16 6.390 2.551 2.153 1.00 0.00 C ATOM 241 C MET A 16 7.367 1.415 1.901 1.00 0.00 C ATOM 242 O MET A 16 8.528 1.502 2.291 1.00 0.00 O ATOM 243 CB MET A 16 5.526 2.243 3.379 1.00 0.00 C ATOM 244 CG MET A 16 4.618 3.392 3.788 1.00 0.00 C ATOM 245 SD MET A 16 3.638 3.015 5.253 1.00 0.00 S ATOM 246 CE MET A 16 2.660 4.507 5.395 1.00 0.00 C ATOM 0 H MET A 16 4.558 2.650 1.134 1.00 0.00 H new ATOM 0 HA MET A 16 6.974 3.451 2.345 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.915 1.364 3.171 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.176 1.989 4.216 1.00 0.00 H new ATOM 0 HG2 MET A 16 5.223 4.278 3.979 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.950 3.634 2.961 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.999 4.428 6.258 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.321 5.365 5.521 1.00 0.00 H new ATOM 0 HE3 MET A 16 2.063 4.638 4.492 1.00 0.00 H new ATOM 256 N GLN A 17 6.902 0.359 1.256 1.00 0.00 N ATOM 257 CA GLN A 17 7.754 -0.786 0.964 1.00 0.00 C ATOM 258 C GLN A 17 8.842 -0.419 -0.039 1.00 0.00 C ATOM 259 O GLN A 17 9.937 -0.973 0.006 1.00 0.00 O ATOM 260 CB GLN A 17 6.925 -1.972 0.469 1.00 0.00 C ATOM 261 CG GLN A 17 6.038 -2.580 1.552 1.00 0.00 C ATOM 262 CD GLN A 17 6.811 -3.367 2.602 1.00 0.00 C ATOM 263 OE1 GLN A 17 6.218 -3.969 3.493 1.00 0.00 O ATOM 264 NE2 GLN A 17 8.135 -3.370 2.510 1.00 0.00 N ATOM 0 H GLN A 17 5.942 0.268 0.924 1.00 0.00 H new ATOM 0 HA GLN A 17 8.244 -1.084 1.891 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.300 -1.648 -0.363 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.596 -2.740 0.084 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.482 -1.782 2.044 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.306 -3.237 1.083 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.595 -2.859 1.757 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.692 -3.883 3.193 1.00 0.00 H new ATOM 273 N LEU A 18 8.549 0.525 -0.929 1.00 0.00 N ATOM 274 CA LEU A 18 9.532 0.963 -1.914 1.00 0.00 C ATOM 275 C LEU A 18 10.714 1.624 -1.215 1.00 0.00 C ATOM 276 O LEU A 18 11.869 1.297 -1.485 1.00 0.00 O ATOM 277 CB LEU A 18 8.914 1.938 -2.923 1.00 0.00 C ATOM 278 CG LEU A 18 7.968 1.312 -3.949 1.00 0.00 C ATOM 279 CD1 LEU A 18 7.380 2.383 -4.852 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.694 0.259 -4.774 1.00 0.00 C ATOM 0 H LEU A 18 7.647 0.998 -0.988 1.00 0.00 H new ATOM 0 HA LEU A 18 9.876 0.083 -2.458 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.369 2.706 -2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.720 2.440 -3.457 1.00 0.00 H new ATOM 0 HG LEU A 18 7.153 0.826 -3.413 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.709 1.920 -5.576 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.824 3.102 -4.250 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.184 2.896 -5.379 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.005 -0.175 -5.498 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.529 0.721 -5.300 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.069 -0.524 -4.115 1.00 0.00 H new ATOM 292 N LYS A 19 10.420 2.543 -0.302 1.00 0.00 N ATOM 293 CA LYS A 19 11.468 3.231 0.441 1.00 0.00 C ATOM 294 C LYS A 19 11.714 2.557 1.790 1.00 0.00 C ATOM 295 O LYS A 19 12.148 3.195 2.749 1.00 0.00 O ATOM 296 CB LYS A 19 11.119 4.719 0.611 1.00 0.00 C ATOM 297 CG LYS A 19 9.711 4.984 1.129 1.00 0.00 C ATOM 298 CD LYS A 19 9.660 5.057 2.648 1.00 0.00 C ATOM 299 CE LYS A 19 8.249 5.325 3.144 1.00 0.00 C ATOM 300 NZ LYS A 19 7.673 6.559 2.551 1.00 0.00 N ATOM 0 H LYS A 19 9.471 2.827 -0.060 1.00 0.00 H new ATOM 0 HA LYS A 19 12.394 3.167 -0.130 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.836 5.171 1.297 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.239 5.219 -0.350 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.342 5.920 0.710 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.044 4.195 0.783 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.024 4.121 3.071 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.326 5.845 2.998 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.612 4.475 2.900 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.258 5.415 4.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.653 6.597 2.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.138 7.392 2.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.824 6.553 1.522 1.00 0.00 H new ATOM 314 N GLY A 20 11.431 1.264 1.850 1.00 0.00 N ATOM 315 CA GLY A 20 11.618 0.511 3.075 1.00 0.00 C ATOM 316 C GLY A 20 11.525 -0.981 2.838 1.00 0.00 C ATOM 317 O GLY A 20 10.761 -1.679 3.507 1.00 0.00 O ATOM 0 H GLY A 20 11.072 0.719 1.066 1.00 0.00 H new ATOM 0 HA2 GLY A 20 12.591 0.751 3.504 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.865 0.811 3.804 1.00 0.00 H new ATOM 321 N LEU A 21 12.298 -1.465 1.875 1.00 0.00 N ATOM 322 CA LEU A 21 12.310 -2.882 1.535 1.00 0.00 C ATOM 323 C LEU A 21 13.053 -3.682 2.604 1.00 0.00 C ATOM 324 O LEU A 21 14.189 -3.355 2.951 1.00 0.00 O ATOM 325 CB LEU A 21 12.976 -3.083 0.169 1.00 0.00 C ATOM 326 CG LEU A 21 12.917 -4.509 -0.390 1.00 0.00 C ATOM 327 CD1 LEU A 21 11.489 -4.880 -0.761 1.00 0.00 C ATOM 328 CD2 LEU A 21 13.837 -4.648 -1.592 1.00 0.00 C ATOM 0 H LEU A 21 12.928 -0.894 1.312 1.00 0.00 H new ATOM 0 HA LEU A 21 11.282 -3.240 1.488 1.00 0.00 H new ATOM 0 HB2 LEU A 21 12.505 -2.411 -0.548 1.00 0.00 H new ATOM 0 HB3 LEU A 21 14.022 -2.785 0.247 1.00 0.00 H new ATOM 0 HG LEU A 21 13.258 -5.197 0.384 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.468 -5.896 -1.156 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.856 -4.822 0.125 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.118 -4.189 -1.518 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.783 -5.667 -1.976 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.527 -3.950 -2.370 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.862 -4.427 -1.293 1.00 0.00 H new ATOM 340 N PRO A 22 12.416 -4.736 3.140 1.00 0.00 N ATOM 341 CA PRO A 22 13.015 -5.585 4.166 1.00 0.00 C ATOM 342 C PRO A 22 13.917 -6.663 3.568 1.00 0.00 C ATOM 343 O PRO A 22 13.814 -6.910 2.346 1.00 0.00 O ATOM 344 CB PRO A 22 11.796 -6.213 4.835 1.00 0.00 C ATOM 345 CG PRO A 22 10.781 -6.316 3.747 1.00 0.00 C ATOM 346 CD PRO A 22 11.059 -5.185 2.786 1.00 0.00 C ATOM 347 OXT PRO A 22 14.709 -7.260 4.327 1.00 0.00 O ATOM 0 HA PRO A 22 13.658 -5.028 4.847 1.00 0.00 H new ATOM 0 HB2 PRO A 22 12.033 -7.193 5.250 1.00 0.00 H new ATOM 0 HB3 PRO A 22 11.434 -5.597 5.658 1.00 0.00 H new ATOM 0 HG2 PRO A 22 10.852 -7.279 3.242 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.771 -6.241 4.151 1.00 0.00 H new ATOM 0 HD2 PRO A 22 11.008 -5.521 1.750 1.00 0.00 H new ATOM 0 HD3 PRO A 22 10.332 -4.381 2.896 1.00 0.00 H new TER 355 PRO A 22