USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 176 hydrogens (2 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0125 USER MOD Single : A 13 LYS NZ :NH3+ -169:sc=-0.00421 (180deg=-0.139) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -14.279 -17.005 -5.399 1.00 0.00 N ATOM 2 CA TRP A 1 -14.578 -15.565 -5.386 1.00 0.00 C ATOM 3 C TRP A 1 -13.336 -14.740 -5.055 1.00 0.00 C ATOM 4 O TRP A 1 -13.026 -14.531 -3.884 1.00 0.00 O ATOM 5 CB TRP A 1 -15.759 -15.250 -4.459 1.00 0.00 C ATOM 6 CG TRP A 1 -15.998 -13.796 -4.205 1.00 0.00 C ATOM 7 CD1 TRP A 1 -16.585 -12.937 -5.066 1.00 0.00 C ATOM 8 CD2 TRP A 1 -15.615 -12.987 -3.048 1.00 0.00 C ATOM 9 NE1 TRP A 1 -16.592 -11.668 -4.531 1.00 0.00 N ATOM 10 CE2 TRP A 1 -15.977 -11.633 -3.299 1.00 0.00 C ATOM 11 CE3 TRP A 1 -15.001 -13.259 -1.809 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -15.700 -10.601 -2.393 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -14.748 -12.235 -0.882 1.00 0.00 C ATOM 14 CH2 TRP A 1 -15.083 -10.909 -1.179 1.00 0.00 C ATOM 0 H1 TRP A 1 -15.143 -17.537 -5.627 1.00 0.00 H new ATOM 0 H2 TRP A 1 -13.552 -17.202 -6.116 1.00 0.00 H new ATOM 0 H3 TRP A 1 -13.930 -17.296 -4.463 1.00 0.00 H new ATOM 0 HA TRP A 1 -14.883 -15.276 -6.392 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -16.663 -15.681 -4.889 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -15.593 -15.747 -3.503 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -16.989 -13.205 -6.031 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -17.002 -10.855 -4.990 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -14.720 -14.274 -1.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -15.960 -9.580 -2.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -14.291 -12.473 0.067 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -14.864 -10.125 -0.470 1.00 0.00 H new ATOM 27 N ASP A 2 -12.634 -14.278 -6.097 1.00 0.00 N ATOM 28 CA ASP A 2 -11.403 -13.500 -5.986 1.00 0.00 C ATOM 29 C ASP A 2 -11.322 -12.300 -6.942 1.00 0.00 C ATOM 30 O ASP A 2 -10.332 -12.146 -7.656 1.00 0.00 O ATOM 31 CB ASP A 2 -10.167 -14.405 -6.092 1.00 0.00 C ATOM 32 CG ASP A 2 -9.887 -15.233 -4.839 1.00 0.00 C ATOM 33 OD1 ASP A 2 -10.254 -14.783 -3.733 1.00 0.00 O1- ATOM 34 OD2 ASP A 2 -9.294 -16.322 -5.002 1.00 0.00 O ATOM 0 H ASP A 2 -12.917 -14.441 -7.063 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.422 -13.057 -4.990 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.296 -15.080 -6.938 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.295 -13.787 -6.307 1.00 0.00 H new ATOM 39 N PRO A 3 -12.349 -11.436 -6.978 1.00 0.00 N ATOM 40 CA PRO A 3 -12.416 -10.308 -7.894 1.00 0.00 C ATOM 41 C PRO A 3 -11.402 -9.215 -7.548 1.00 0.00 C ATOM 42 O PRO A 3 -11.185 -8.307 -8.349 1.00 0.00 O ATOM 43 CB PRO A 3 -13.847 -9.784 -7.752 1.00 0.00 C ATOM 44 CG PRO A 3 -14.196 -10.126 -6.305 1.00 0.00 C ATOM 45 CD PRO A 3 -13.522 -11.478 -6.122 1.00 0.00 C ATOM 0 HA PRO A 3 -12.173 -10.610 -8.913 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -13.904 -8.712 -7.938 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -14.525 -10.267 -8.456 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.812 -9.382 -5.607 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -15.273 -10.184 -6.149 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -13.244 -11.642 -5.081 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.188 -12.292 -6.406 1.00 0.00 H new ATOM 53 N TYR A 4 -10.784 -9.292 -6.365 1.00 0.00 N ATOM 54 CA TYR A 4 -9.800 -8.314 -5.911 1.00 0.00 C ATOM 55 C TYR A 4 -9.102 -9.030 -4.753 1.00 0.00 C ATOM 56 O TYR A 4 -9.140 -10.255 -4.667 1.00 0.00 O ATOM 57 CB TYR A 4 -10.559 -7.072 -5.415 1.00 0.00 C ATOM 58 CG TYR A 4 -11.069 -7.107 -3.990 1.00 0.00 C ATOM 59 CD1 TYR A 4 -12.011 -8.071 -3.593 1.00 0.00 C ATOM 60 CD2 TYR A 4 -10.596 -6.171 -3.059 1.00 0.00 C ATOM 61 CE1 TYR A 4 -12.488 -8.096 -2.276 1.00 0.00 C ATOM 62 CE2 TYR A 4 -11.060 -6.195 -1.733 1.00 0.00 C ATOM 63 CZ TYR A 4 -12.012 -7.160 -1.339 1.00 0.00 C ATOM 64 OH TYR A 4 -12.465 -7.185 -0.055 1.00 0.00 O ATOM 0 H TYR A 4 -10.956 -10.041 -5.694 1.00 0.00 H new ATOM 0 HA TYR A 4 -9.094 -7.986 -6.674 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -9.902 -6.208 -5.520 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.410 -6.907 -6.076 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -12.370 -8.797 -4.308 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -9.872 -5.429 -3.362 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -13.220 -8.833 -1.980 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -10.689 -5.477 -1.017 1.00 0.00 H new ATOM 0 HH TYR A 4 -12.033 -6.471 0.458 1.00 0.00 H new ATOM 74 N PHE A 5 -8.461 -8.272 -3.856 1.00 0.00 N ATOM 75 CA PHE A 5 -7.856 -8.789 -2.629 1.00 0.00 C ATOM 76 C PHE A 5 -8.775 -9.474 -1.616 1.00 0.00 C ATOM 77 O PHE A 5 -8.585 -9.348 -0.407 1.00 0.00 O ATOM 78 CB PHE A 5 -6.910 -7.766 -1.996 1.00 0.00 C ATOM 79 CG PHE A 5 -5.556 -7.686 -2.659 1.00 0.00 C ATOM 80 CD1 PHE A 5 -4.644 -8.736 -2.478 1.00 0.00 C ATOM 81 CD2 PHE A 5 -5.200 -6.580 -3.440 1.00 0.00 C ATOM 82 CE1 PHE A 5 -3.369 -8.670 -3.052 1.00 0.00 C ATOM 83 CE2 PHE A 5 -3.926 -6.516 -4.024 1.00 0.00 C ATOM 84 CZ PHE A 5 -3.008 -7.558 -3.826 1.00 0.00 C ATOM 0 H PHE A 5 -8.348 -7.264 -3.967 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.270 -9.638 -2.979 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.379 -6.783 -2.032 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.773 -8.016 -0.944 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.927 -9.599 -1.893 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.906 -5.777 -3.593 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.665 -9.474 -2.899 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.652 -5.663 -4.627 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.025 -7.504 -4.269 1.00 0.00 H new ATOM 94 N ALA A 6 -9.779 -10.205 -2.097 1.00 0.00 N ATOM 95 CA ALA A 6 -10.721 -10.931 -1.262 1.00 0.00 C ATOM 96 C ALA A 6 -10.021 -11.968 -0.380 1.00 0.00 C ATOM 97 O ALA A 6 -10.596 -12.426 0.604 1.00 0.00 O ATOM 98 CB ALA A 6 -11.724 -11.624 -2.183 1.00 0.00 C ATOM 0 H ALA A 6 -9.960 -10.308 -3.096 1.00 0.00 H new ATOM 0 HA ALA A 6 -11.220 -10.229 -0.594 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -12.446 -12.179 -1.583 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.246 -10.877 -2.780 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -11.196 -12.312 -2.844 1.00 0.00 H new ATOM 104 N GLY A 7 -8.785 -12.341 -0.731 1.00 0.00 N ATOM 105 CA GLY A 7 -8.003 -13.317 0.020 1.00 0.00 C ATOM 106 C GLY A 7 -6.738 -13.740 -0.728 1.00 0.00 C ATOM 107 O GLY A 7 -6.034 -14.643 -0.283 1.00 0.00 O ATOM 0 H GLY A 7 -8.301 -11.970 -1.549 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.728 -12.894 0.986 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.616 -14.196 0.220 1.00 0.00 H new ATOM 111 N VAL A 8 -6.445 -13.094 -1.860 1.00 0.00 N ATOM 112 CA VAL A 8 -5.319 -13.438 -2.722 1.00 0.00 C ATOM 113 C VAL A 8 -3.952 -13.243 -2.070 1.00 0.00 C ATOM 114 O VAL A 8 -2.949 -13.729 -2.590 1.00 0.00 O ATOM 115 CB VAL A 8 -5.427 -12.659 -4.040 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.488 -13.230 -5.107 1.00 0.00 C ATOM 117 CG2 VAL A 8 -6.852 -12.691 -4.592 1.00 0.00 C ATOM 0 H VAL A 8 -6.993 -12.306 -2.205 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.384 -14.508 -2.917 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.143 -11.631 -3.813 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.590 -12.655 -6.027 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.458 -13.171 -4.755 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.746 -14.271 -5.300 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.893 -12.130 -5.526 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.148 -13.724 -4.776 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.533 -12.242 -3.869 1.00 0.00 H new ATOM 127 N LYS A 9 -3.880 -12.540 -0.935 1.00 0.00 N ATOM 128 CA LYS A 9 -2.602 -12.254 -0.290 1.00 0.00 C ATOM 129 C LYS A 9 -1.883 -13.527 0.151 1.00 0.00 C ATOM 130 O LYS A 9 -0.696 -13.474 0.470 1.00 0.00 O ATOM 131 CB LYS A 9 -2.796 -11.318 0.907 1.00 0.00 C ATOM 132 CG LYS A 9 -3.439 -9.995 0.505 1.00 0.00 C ATOM 133 CD LYS A 9 -3.518 -9.085 1.729 1.00 0.00 C ATOM 134 CE LYS A 9 -4.308 -7.831 1.362 1.00 0.00 C ATOM 135 NZ LYS A 9 -4.394 -6.902 2.505 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.692 -12.161 -0.448 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.975 -11.760 -1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.419 -11.810 1.654 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.831 -11.124 1.374 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.855 -9.517 -0.282 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.436 -10.169 0.101 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.001 -9.606 2.556 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.516 -8.815 2.064 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.831 -7.331 0.519 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.311 -8.111 1.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.936 -6.059 2.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.870 -7.373 3.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.436 -6.618 2.794 1.00 0.00 H new ATOM 149 N LYS A 10 -2.577 -14.672 0.175 1.00 0.00 N ATOM 150 CA LYS A 10 -1.952 -15.944 0.515 1.00 0.00 C ATOM 151 C LYS A 10 -0.963 -16.361 -0.570 1.00 0.00 C ATOM 152 O LYS A 10 -0.054 -17.145 -0.301 1.00 0.00 O ATOM 153 CB LYS A 10 -3.034 -17.007 0.706 1.00 0.00 C ATOM 154 CG LYS A 10 -3.810 -17.276 -0.582 1.00 0.00 C ATOM 155 CD LYS A 10 -4.914 -18.291 -0.287 1.00 0.00 C ATOM 156 CE LYS A 10 -5.904 -18.269 -1.443 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.987 -19.248 -1.242 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.572 -14.737 -0.038 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.397 -15.835 1.446 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.575 -17.933 1.052 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.725 -16.684 1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.240 -16.350 -0.964 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.141 -17.659 -1.353 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.491 -19.289 -0.168 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.417 -18.044 0.648 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.328 -17.270 -1.542 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.382 -18.487 -2.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.645 -19.208 -2.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.583 -20.204 -1.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.499 -19.024 -0.365 1.00 0.00 H new ATOM 171 N LEU A 11 -1.127 -15.840 -1.794 1.00 0.00 N ATOM 172 CA LEU A 11 -0.187 -16.089 -2.875 1.00 0.00 C ATOM 173 C LEU A 11 0.877 -14.995 -2.895 1.00 0.00 C ATOM 174 O LEU A 11 2.049 -15.270 -3.131 1.00 0.00 O ATOM 175 CB LEU A 11 -0.951 -16.151 -4.201 1.00 0.00 C ATOM 176 CG LEU A 11 -0.024 -16.301 -5.411 1.00 0.00 C ATOM 177 CD1 LEU A 11 0.762 -17.607 -5.341 1.00 0.00 C ATOM 178 CD2 LEU A 11 -0.855 -16.292 -6.693 1.00 0.00 C ATOM 0 H LEU A 11 -1.911 -15.240 -2.053 1.00 0.00 H new ATOM 0 HA LEU A 11 0.317 -17.043 -2.723 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.647 -16.989 -4.176 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.547 -15.245 -4.315 1.00 0.00 H new ATOM 0 HG LEU A 11 0.679 -15.468 -5.407 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.412 -17.688 -6.212 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.367 -17.619 -4.434 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.069 -18.448 -5.326 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.196 -16.399 -7.555 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.563 -17.120 -6.673 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.399 -15.351 -6.767 1.00 0.00 H new ATOM 190 N THR A 12 0.471 -13.746 -2.644 1.00 0.00 N ATOM 191 CA THR A 12 1.409 -12.631 -2.634 1.00 0.00 C ATOM 192 C THR A 12 2.413 -12.667 -1.492 1.00 0.00 C ATOM 193 O THR A 12 3.497 -12.101 -1.612 1.00 0.00 O ATOM 194 CB THR A 12 0.708 -11.275 -2.771 1.00 0.00 C ATOM 195 OG1 THR A 12 0.322 -10.794 -1.503 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.526 -11.363 -3.669 1.00 0.00 C ATOM 0 H THR A 12 -0.496 -13.488 -2.447 1.00 0.00 H new ATOM 0 HA THR A 12 2.014 -12.762 -3.531 1.00 0.00 H new ATOM 0 HB THR A 12 1.420 -10.589 -3.229 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.123 -9.927 -1.604 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.995 -10.381 -3.741 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.229 -11.697 -4.663 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.235 -12.073 -3.244 1.00 0.00 H new ATOM 204 N LYS A 13 2.074 -13.334 -0.384 1.00 0.00 N ATOM 205 CA LYS A 13 2.991 -13.493 0.736 1.00 0.00 C ATOM 206 C LYS A 13 4.182 -14.350 0.309 1.00 0.00 C ATOM 207 O LYS A 13 5.282 -14.179 0.838 1.00 0.00 O ATOM 208 CB LYS A 13 2.234 -14.127 1.908 1.00 0.00 C ATOM 209 CG LYS A 13 3.148 -14.367 3.110 1.00 0.00 C ATOM 210 CD LYS A 13 2.327 -14.911 4.282 1.00 0.00 C ATOM 211 CE LYS A 13 3.204 -15.111 5.523 1.00 0.00 C ATOM 212 NZ LYS A 13 4.264 -16.111 5.292 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.164 -13.773 -0.244 1.00 0.00 H new ATOM 0 HA LYS A 13 3.376 -12.524 1.054 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.409 -13.478 2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.797 -15.073 1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.935 -15.074 2.846 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.638 -13.437 3.398 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.516 -14.221 4.513 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.868 -15.859 4.000 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.657 -14.160 5.805 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.582 -15.428 6.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.714 -16.355 6.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.849 -16.966 4.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.977 -15.718 4.645 1.00 0.00 H new ATOM 226 N ALA A 14 3.973 -15.263 -0.645 1.00 0.00 N ATOM 227 CA ALA A 14 5.043 -16.090 -1.175 1.00 0.00 C ATOM 228 C ALA A 14 5.800 -15.369 -2.293 1.00 0.00 C ATOM 229 O ALA A 14 6.999 -15.586 -2.463 1.00 0.00 O ATOM 230 CB ALA A 14 4.447 -17.396 -1.694 1.00 0.00 C ATOM 0 H ALA A 14 3.061 -15.443 -1.064 1.00 0.00 H new ATOM 0 HA ALA A 14 5.757 -16.299 -0.378 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.242 -18.025 -2.095 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.948 -17.918 -0.878 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.725 -17.179 -2.481 1.00 0.00 H new ATOM 236 N ILE A 15 5.114 -14.512 -3.054 1.00 0.00 N ATOM 237 CA ILE A 15 5.733 -13.784 -4.156 1.00 0.00 C ATOM 238 C ILE A 15 6.650 -12.679 -3.634 1.00 0.00 C ATOM 239 O ILE A 15 7.698 -12.421 -4.222 1.00 0.00 O ATOM 240 CB ILE A 15 4.640 -13.221 -5.077 1.00 0.00 C ATOM 241 CG1 ILE A 15 3.951 -14.387 -5.805 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.221 -12.236 -6.092 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.674 -13.941 -6.515 1.00 0.00 C ATOM 0 H ILE A 15 4.123 -14.307 -2.923 1.00 0.00 H new ATOM 0 HA ILE A 15 6.354 -14.469 -4.733 1.00 0.00 H new ATOM 0 HB ILE A 15 3.914 -12.679 -4.471 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.639 -14.818 -6.532 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.712 -15.172 -5.088 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.422 -11.856 -6.729 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.691 -11.406 -5.565 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.964 -12.743 -6.707 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.219 -14.795 -7.016 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.975 -13.534 -5.785 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.916 -13.175 -7.251 1.00 0.00 H new ATOM 255 N LEU A 16 6.271 -12.021 -2.534 1.00 0.00 N ATOM 256 CA LEU A 16 7.082 -10.959 -1.960 1.00 0.00 C ATOM 257 C LEU A 16 8.385 -11.518 -1.389 1.00 0.00 C ATOM 258 O LEU A 16 9.312 -10.754 -1.124 1.00 0.00 O ATOM 259 CB LEU A 16 6.275 -10.234 -0.876 1.00 0.00 C ATOM 260 CG LEU A 16 5.134 -9.409 -1.475 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.177 -8.974 -0.366 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.671 -8.162 -2.174 1.00 0.00 C ATOM 0 H LEU A 16 5.406 -12.210 -2.028 1.00 0.00 H new ATOM 0 HA LEU A 16 7.346 -10.248 -2.743 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.868 -10.964 -0.176 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.936 -9.581 -0.306 1.00 0.00 H new ATOM 0 HG LEU A 16 4.613 -10.030 -2.204 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.365 -8.387 -0.795 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.766 -9.855 0.126 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.716 -8.369 0.363 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.840 -7.593 -2.591 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.209 -7.545 -1.454 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.348 -8.457 -2.976 1.00 0.00 H new ATOM 274 N ALA A 17 8.470 -12.840 -1.199 1.00 0.00 N ATOM 275 CA ALA A 17 9.699 -13.491 -0.766 1.00 0.00 C ATOM 276 C ALA A 17 10.586 -13.818 -1.968 1.00 0.00 C ATOM 277 O ALA A 17 11.796 -13.976 -1.812 1.00 0.00 O ATOM 278 CB ALA A 17 9.343 -14.770 -0.008 1.00 0.00 C ATOM 0 H ALA A 17 7.689 -13.481 -1.342 1.00 0.00 H new ATOM 0 HA ALA A 17 10.253 -12.818 -0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.257 -15.265 0.320 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.733 -14.521 0.860 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.784 -15.438 -0.664 1.00 0.00 H new ATOM 284 N VAL A 18 9.990 -13.925 -3.160 1.00 0.00 N ATOM 285 CA VAL A 18 10.730 -14.216 -4.382 1.00 0.00 C ATOM 286 C VAL A 18 11.289 -12.913 -4.948 1.00 0.00 C ATOM 287 O VAL A 18 12.333 -12.920 -5.596 1.00 0.00 O ATOM 288 CB VAL A 18 9.786 -14.887 -5.390 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.430 -15.004 -6.772 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.425 -16.291 -4.896 1.00 0.00 C ATOM 0 H VAL A 18 8.986 -13.812 -3.300 1.00 0.00 H new ATOM 0 HA VAL A 18 11.560 -14.892 -4.175 1.00 0.00 H new ATOM 0 HB VAL A 18 8.894 -14.267 -5.474 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.733 -15.484 -7.459 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.679 -14.010 -7.143 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.338 -15.602 -6.701 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.755 -16.767 -5.612 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.333 -16.886 -4.797 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.930 -16.220 -3.927 1.00 0.00 H new ATOM 300 N ARG A 19 10.599 -11.793 -4.705 1.00 0.00 N ATOM 301 CA ARG A 19 11.040 -10.482 -5.159 1.00 0.00 C ATOM 302 C ARG A 19 12.245 -9.998 -4.365 1.00 0.00 C ATOM 303 O ARG A 19 12.474 -10.431 -3.234 1.00 0.00 O ATOM 304 CB ARG A 19 9.887 -9.481 -5.071 1.00 0.00 C ATOM 305 CG ARG A 19 8.797 -9.832 -6.091 1.00 0.00 C ATOM 306 CD ARG A 19 7.628 -8.853 -6.001 1.00 0.00 C ATOM 307 NE ARG A 19 8.048 -7.483 -6.323 1.00 0.00 N ATOM 308 CZ ARG A 19 8.042 -6.959 -7.553 1.00 0.00 C ATOM 309 NH1 ARG A 19 7.644 -7.675 -8.604 1.00 0.00 N1+ ATOM 310 NH2 ARG A 19 8.439 -5.705 -7.733 1.00 0.00 N ATOM 0 H ARG A 19 9.720 -11.777 -4.188 1.00 0.00 H new ATOM 0 HA ARG A 19 11.350 -10.566 -6.201 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.468 -9.486 -4.065 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.257 -8.473 -5.257 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.216 -9.813 -7.097 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.441 -10.847 -5.913 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.839 -9.163 -6.686 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.207 -8.879 -4.996 1.00 0.00 H new ATOM 0 HE ARG A 19 8.366 -6.891 -5.556 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.337 -8.639 -8.477 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.646 -7.259 -9.535 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.746 -5.148 -6.936 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.437 -5.299 -8.669 1.00 0.00 H new ATOM 324 N ALA A 20 13.020 -9.094 -4.968 1.00 0.00 N ATOM 325 CA ALA A 20 14.209 -8.529 -4.353 1.00 0.00 C ATOM 326 C ALA A 20 13.835 -7.581 -3.212 1.00 0.00 C ATOM 327 O ALA A 20 12.705 -7.105 -3.126 1.00 0.00 O ATOM 328 CB ALA A 20 15.015 -7.807 -5.431 1.00 0.00 C ATOM 0 H ALA A 20 12.833 -8.735 -5.904 1.00 0.00 H new ATOM 0 HA ALA A 20 14.814 -9.325 -3.919 1.00 0.00 H new ATOM 0 HB1 ALA A 20 15.912 -7.376 -4.987 1.00 0.00 H new ATOM 0 HB2 ALA A 20 15.299 -8.516 -6.209 1.00 0.00 H new ATOM 0 HB3 ALA A 20 14.409 -7.013 -5.868 1.00 0.00 H new HETATM 334 N NH2 A 21 14.795 -7.304 -2.330 1.00 0.00 N TER 337 NH2 A 21