USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 206 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.0693 K(o=-0.069,f=-0.76) USER MOD Single : A 13 HIS : no HD1:sc= -0.162 X(o=-0.16,f=-0.29) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -2.08 K(o=-2.1,f=-4.2!) USER MOD Single : A 21 ASN : amide:sc= -1.26 K(o=-1.3,f=-0.0033) USER MOD Single : A 22 HIS : no HD1:sc= -0.798 K(o=-0.8,f=-0.12) USER MOD Single : A 24 GLN : amide:sc= -0.782 K(o=-0.78,f=-0.027) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.469 -0.105 0.540 1.00 73.31 N ATOM 2 CA GLY A 1 1.152 -0.023 -0.738 1.00 20.23 C ATOM 3 C GLY A 1 0.910 -1.243 -1.604 1.00 62.21 C ATOM 4 O GLY A 1 1.855 -1.902 -2.039 1.00 65.24 O ATOM 0 H1 GLY A 1 0.666 0.752 1.095 1.00 73.31 H new ATOM 0 H2 GLY A 1 -0.556 -0.187 0.381 1.00 73.31 H new ATOM 0 H3 GLY A 1 0.806 -0.939 1.061 1.00 73.31 H new ATOM 0 HA2 GLY A 1 0.817 0.868 -1.269 1.00 20.23 H new ATOM 0 HA3 GLY A 1 2.223 0.091 -0.568 1.00 20.23 H new ATOM 8 N LEU A 2 -0.359 -1.547 -1.854 1.00 44.14 N ATOM 9 CA LEU A 2 -0.723 -2.698 -2.674 1.00 4.24 C ATOM 10 C LEU A 2 -0.577 -2.378 -4.158 1.00 1.42 C ATOM 11 O LEU A 2 -1.298 -1.539 -4.695 1.00 51.54 O ATOM 12 CB LEU A 2 -2.159 -3.130 -2.372 1.00 3.41 C ATOM 13 CG LEU A 2 -2.619 -4.433 -3.026 1.00 11.04 C ATOM 14 CD1 LEU A 2 -1.636 -5.555 -2.729 1.00 33.00 C ATOM 15 CD2 LEU A 2 -4.016 -4.805 -2.549 1.00 5.34 C ATOM 0 H LEU A 2 -1.153 -1.013 -1.501 1.00 44.14 H new ATOM 0 HA LEU A 2 -0.045 -3.516 -2.430 1.00 4.24 H new ATOM 0 HB2 LEU A 2 -2.267 -3.231 -1.292 1.00 3.41 H new ATOM 0 HB3 LEU A 2 -2.831 -2.332 -2.687 1.00 3.41 H new ATOM 0 HG LEU A 2 -2.653 -4.284 -4.105 1.00 11.04 H new ATOM 0 HD11 LEU A 2 -1.980 -6.475 -3.202 1.00 33.00 H new ATOM 0 HD12 LEU A 2 -0.653 -5.291 -3.120 1.00 33.00 H new ATOM 0 HD13 LEU A 2 -1.569 -5.705 -1.651 1.00 33.00 H new ATOM 0 HD21 LEU A 2 -4.327 -5.735 -3.025 1.00 5.34 H new ATOM 0 HD22 LEU A 2 -4.008 -4.936 -1.467 1.00 5.34 H new ATOM 0 HD23 LEU A 2 -4.714 -4.011 -2.813 1.00 5.34 H new ATOM 27 N ASN A 3 0.360 -3.054 -4.815 1.00 10.04 N ATOM 28 CA ASN A 3 0.599 -2.843 -6.238 1.00 2.34 C ATOM 29 C ASN A 3 -0.699 -2.962 -7.031 1.00 5.21 C ATOM 30 O ASN A 3 -0.901 -2.256 -8.019 1.00 30.33 O ATOM 31 CB ASN A 3 1.623 -3.853 -6.759 1.00 45.53 C ATOM 32 CG ASN A 3 3.049 -3.354 -6.622 1.00 10.24 C ATOM 33 OD1 ASN A 3 3.427 -2.348 -7.222 1.00 63.14 O ATOM 34 ND2 ASN A 3 3.848 -4.057 -5.827 1.00 74.34 N ATOM 0 H ASN A 3 0.966 -3.752 -4.385 1.00 10.04 H new ATOM 0 HA ASN A 3 0.993 -1.835 -6.370 1.00 2.34 H new ATOM 0 HB2 ASN A 3 1.515 -4.790 -6.213 1.00 45.53 H new ATOM 0 HB3 ASN A 3 1.416 -4.069 -7.807 1.00 45.53 H new ATOM 0 HD21 ASN A 3 4.817 -3.769 -5.694 1.00 74.34 H new ATOM 0 HD22 ASN A 3 3.492 -4.885 -5.349 1.00 74.34 H new ATOM 41 N ALA A 4 -1.575 -3.859 -6.591 1.00 25.13 N ATOM 42 CA ALA A 4 -2.854 -4.069 -7.257 1.00 44.15 C ATOM 43 C ALA A 4 -3.750 -2.843 -7.123 1.00 35.01 C ATOM 44 O ALA A 4 -4.344 -2.385 -8.100 1.00 41.22 O ATOM 45 CB ALA A 4 -3.548 -5.298 -6.691 1.00 75.43 C ATOM 0 H ALA A 4 -1.422 -4.452 -5.776 1.00 25.13 H new ATOM 0 HA ALA A 4 -2.662 -4.231 -8.318 1.00 44.15 H new ATOM 0 HB1 ALA A 4 -4.502 -5.443 -7.198 1.00 75.43 H new ATOM 0 HB2 ALA A 4 -2.919 -6.175 -6.845 1.00 75.43 H new ATOM 0 HB3 ALA A 4 -3.721 -5.159 -5.624 1.00 75.43 H new ATOM 51 N LEU A 5 -3.846 -2.316 -5.907 1.00 61.31 N ATOM 52 CA LEU A 5 -4.672 -1.143 -5.644 1.00 43.23 C ATOM 53 C LEU A 5 -4.171 0.063 -6.432 1.00 44.23 C ATOM 54 O LEU A 5 -4.961 0.841 -6.968 1.00 21.22 O ATOM 55 CB LEU A 5 -4.676 -0.823 -4.148 1.00 55.25 C ATOM 56 CG LEU A 5 -5.538 -1.731 -3.271 1.00 11.05 C ATOM 57 CD1 LEU A 5 -5.226 -1.503 -1.800 1.00 34.55 C ATOM 58 CD2 LEU A 5 -7.016 -1.495 -3.547 1.00 43.42 C ATOM 0 H LEU A 5 -3.362 -2.683 -5.088 1.00 61.31 H new ATOM 0 HA LEU A 5 -5.690 -1.366 -5.964 1.00 43.23 H new ATOM 0 HB2 LEU A 5 -3.649 -0.868 -3.784 1.00 55.25 H new ATOM 0 HB3 LEU A 5 -5.016 0.204 -4.017 1.00 55.25 H new ATOM 0 HG LEU A 5 -5.305 -2.767 -3.516 1.00 11.05 H new ATOM 0 HD11 LEU A 5 -5.849 -2.158 -1.190 1.00 34.55 H new ATOM 0 HD12 LEU A 5 -4.175 -1.724 -1.612 1.00 34.55 H new ATOM 0 HD13 LEU A 5 -5.430 -0.464 -1.542 1.00 34.55 H new ATOM 0 HD21 LEU A 5 -7.614 -2.150 -2.913 1.00 43.42 H new ATOM 0 HD22 LEU A 5 -7.265 -0.456 -3.331 1.00 43.42 H new ATOM 0 HD23 LEU A 5 -7.229 -1.709 -4.594 1.00 43.42 H new ATOM 70 N LYS A 6 -2.852 0.212 -6.501 1.00 51.13 N ATOM 71 CA LYS A 6 -2.244 1.321 -7.227 1.00 23.12 C ATOM 72 C LYS A 6 -2.307 1.086 -8.733 1.00 31.14 C ATOM 73 O LYS A 6 -2.340 2.033 -9.519 1.00 24.04 O ATOM 74 CB LYS A 6 -0.789 1.506 -6.790 1.00 1.33 C ATOM 75 CG LYS A 6 -0.625 2.436 -5.600 1.00 31.13 C ATOM 76 CD LYS A 6 -0.907 1.720 -4.290 1.00 23.44 C ATOM 77 CE LYS A 6 -0.656 2.626 -3.094 1.00 23.41 C ATOM 78 NZ LYS A 6 -1.703 3.676 -2.964 1.00 51.25 N ATOM 0 H LYS A 6 -2.184 -0.422 -6.063 1.00 51.13 H new ATOM 0 HA LYS A 6 -2.806 2.226 -6.995 1.00 23.12 H new ATOM 0 HB2 LYS A 6 -0.367 0.533 -6.541 1.00 1.33 H new ATOM 0 HB3 LYS A 6 -0.213 1.898 -7.629 1.00 1.33 H new ATOM 0 HG2 LYS A 6 0.389 2.836 -5.586 1.00 31.13 H new ATOM 0 HG3 LYS A 6 -1.301 3.285 -5.705 1.00 31.13 H new ATOM 0 HD2 LYS A 6 -1.942 1.377 -4.277 1.00 23.44 H new ATOM 0 HD3 LYS A 6 -0.276 0.834 -4.215 1.00 23.44 H new ATOM 0 HE2 LYS A 6 -0.628 2.027 -2.184 1.00 23.41 H new ATOM 0 HE3 LYS A 6 0.321 3.098 -3.195 1.00 23.41 H new ATOM 0 HZ1 LYS A 6 -1.496 4.272 -2.137 1.00 51.25 H new ATOM 0 HZ2 LYS A 6 -1.713 4.264 -3.822 1.00 51.25 H new ATOM 0 HZ3 LYS A 6 -2.633 3.226 -2.842 1.00 51.25 H new ATOM 92 N LYS A 7 -2.326 -0.182 -9.129 1.00 22.34 N ATOM 93 CA LYS A 7 -2.388 -0.543 -10.540 1.00 54.20 C ATOM 94 C LYS A 7 -3.812 -0.412 -11.073 1.00 3.35 C ATOM 95 O LYS A 7 -4.021 -0.169 -12.261 1.00 64.43 O ATOM 96 CB LYS A 7 -1.886 -1.974 -10.745 1.00 3.32 C ATOM 97 CG LYS A 7 -0.377 -2.074 -10.884 1.00 64.15 C ATOM 98 CD LYS A 7 0.086 -1.636 -12.264 1.00 2.43 C ATOM 99 CE LYS A 7 1.590 -1.799 -12.425 1.00 52.31 C ATOM 100 NZ LYS A 7 2.069 -1.260 -13.728 1.00 65.41 N ATOM 0 H LYS A 7 -2.299 -0.978 -8.492 1.00 22.34 H new ATOM 0 HA LYS A 7 -1.746 0.143 -11.093 1.00 54.20 H new ATOM 0 HB2 LYS A 7 -2.206 -2.587 -9.903 1.00 3.32 H new ATOM 0 HB3 LYS A 7 -2.353 -2.390 -11.638 1.00 3.32 H new ATOM 0 HG2 LYS A 7 0.101 -1.455 -10.125 1.00 64.15 H new ATOM 0 HG3 LYS A 7 -0.061 -3.101 -10.702 1.00 64.15 H new ATOM 0 HD2 LYS A 7 -0.428 -2.223 -13.025 1.00 2.43 H new ATOM 0 HD3 LYS A 7 -0.188 -0.594 -12.427 1.00 2.43 H new ATOM 0 HE2 LYS A 7 2.100 -1.286 -11.610 1.00 52.31 H new ATOM 0 HE3 LYS A 7 1.851 -2.855 -12.350 1.00 52.31 H new ATOM 0 HZ1 LYS A 7 3.098 -1.390 -13.800 1.00 65.41 H new ATOM 0 HZ2 LYS A 7 1.601 -1.767 -14.506 1.00 65.41 H new ATOM 0 HZ3 LYS A 7 1.843 -0.247 -13.789 1.00 65.41 H new ATOM 114 N VAL A 8 -4.788 -0.572 -10.185 1.00 11.23 N ATOM 115 CA VAL A 8 -6.192 -0.469 -10.565 1.00 42.32 C ATOM 116 C VAL A 8 -6.735 0.929 -10.288 1.00 61.33 C ATOM 117 O VAL A 8 -7.699 1.367 -10.916 1.00 41.51 O ATOM 118 CB VAL A 8 -7.054 -1.501 -9.814 1.00 51.34 C ATOM 119 CG1 VAL A 8 -6.550 -2.911 -10.079 1.00 71.30 C ATOM 120 CG2 VAL A 8 -7.066 -1.201 -8.323 1.00 44.21 C ATOM 0 H VAL A 8 -4.632 -0.773 -9.197 1.00 11.23 H new ATOM 0 HA VAL A 8 -6.246 -0.671 -11.635 1.00 42.32 H new ATOM 0 HB VAL A 8 -8.077 -1.432 -10.183 1.00 51.34 H new ATOM 0 HG11 VAL A 8 -7.171 -3.627 -9.540 1.00 71.30 H new ATOM 0 HG12 VAL A 8 -6.599 -3.120 -11.148 1.00 71.30 H new ATOM 0 HG13 VAL A 8 -5.518 -2.998 -9.739 1.00 71.30 H new ATOM 0 HG21 VAL A 8 -7.680 -1.940 -7.808 1.00 44.21 H new ATOM 0 HG22 VAL A 8 -6.048 -1.241 -7.936 1.00 44.21 H new ATOM 0 HG23 VAL A 8 -7.479 -0.206 -8.155 1.00 44.21 H new ATOM 130 N PHE A 9 -6.110 1.624 -9.344 1.00 45.23 N ATOM 131 CA PHE A 9 -6.530 2.973 -8.983 1.00 72.02 C ATOM 132 C PHE A 9 -6.455 3.907 -10.188 1.00 31.14 C ATOM 133 O PHE A 9 -7.421 4.598 -10.511 1.00 21.33 O ATOM 134 CB PHE A 9 -5.659 3.515 -7.848 1.00 51.01 C ATOM 135 CG PHE A 9 -5.896 4.968 -7.552 1.00 13.30 C ATOM 136 CD1 PHE A 9 -5.192 5.951 -8.229 1.00 73.24 C ATOM 137 CD2 PHE A 9 -6.824 5.352 -6.597 1.00 24.13 C ATOM 138 CE1 PHE A 9 -5.408 7.289 -7.958 1.00 72.32 C ATOM 139 CE2 PHE A 9 -7.044 6.688 -6.321 1.00 52.45 C ATOM 140 CZ PHE A 9 -6.336 7.658 -7.004 1.00 11.00 C ATOM 0 H PHE A 9 -5.311 1.275 -8.815 1.00 45.23 H new ATOM 0 HA PHE A 9 -7.565 2.926 -8.646 1.00 72.02 H new ATOM 0 HB2 PHE A 9 -5.848 2.933 -6.946 1.00 51.01 H new ATOM 0 HB3 PHE A 9 -4.610 3.371 -8.106 1.00 51.01 H new ATOM 0 HD1 PHE A 9 -4.466 5.668 -8.977 1.00 73.24 H new ATOM 0 HD2 PHE A 9 -7.382 4.598 -6.062 1.00 24.13 H new ATOM 0 HE1 PHE A 9 -4.852 8.045 -8.492 1.00 72.32 H new ATOM 0 HE2 PHE A 9 -7.768 6.973 -5.572 1.00 52.45 H new ATOM 0 HZ PHE A 9 -6.508 8.703 -6.792 1.00 11.00 H new ATOM 150 N GLN A 10 -5.301 3.922 -10.846 1.00 62.43 N ATOM 151 CA GLN A 10 -5.099 4.771 -12.014 1.00 1.31 C ATOM 152 C GLN A 10 -6.209 4.561 -13.039 1.00 2.25 C ATOM 153 O GLN A 10 -6.948 5.482 -13.387 1.00 11.14 O ATOM 154 CB GLN A 10 -3.739 4.483 -12.652 1.00 4.25 C ATOM 155 CG GLN A 10 -2.680 5.523 -12.322 1.00 63.10 C ATOM 156 CD GLN A 10 -1.534 5.524 -13.315 1.00 30.13 C ATOM 157 OE1 GLN A 10 -1.742 5.390 -14.521 1.00 33.01 O ATOM 158 NE2 GLN A 10 -0.315 5.676 -12.812 1.00 25.34 N ATOM 0 H GLN A 10 -4.492 3.356 -10.591 1.00 62.43 H new ATOM 0 HA GLN A 10 -5.125 5.810 -11.685 1.00 1.31 H new ATOM 0 HB2 GLN A 10 -3.391 3.505 -12.320 1.00 4.25 H new ATOM 0 HB3 GLN A 10 -3.859 4.429 -13.734 1.00 4.25 H new ATOM 0 HG2 GLN A 10 -3.140 6.511 -12.303 1.00 63.10 H new ATOM 0 HG3 GLN A 10 -2.289 5.334 -11.322 1.00 63.10 H new ATOM 0 HE21 GLN A 10 -0.188 5.784 -11.806 1.00 25.34 H new ATOM 0 HE22 GLN A 10 0.495 5.685 -13.432 1.00 25.34 H new ATOM 167 N PRO A 11 -6.330 3.321 -13.535 1.00 22.14 N ATOM 168 CA PRO A 11 -7.347 2.961 -14.527 1.00 33.14 C ATOM 169 C PRO A 11 -8.756 2.970 -13.942 1.00 44.00 C ATOM 170 O PRO A 11 -8.936 3.143 -12.736 1.00 61.12 O ATOM 171 CB PRO A 11 -6.950 1.542 -14.943 1.00 53.40 C ATOM 172 CG PRO A 11 -6.198 1.001 -13.776 1.00 53.53 C ATOM 173 CD PRO A 11 -5.483 2.174 -13.165 1.00 0.31 C ATOM 0 HA PRO A 11 -7.378 3.670 -15.355 1.00 33.14 H new ATOM 0 HB2 PRO A 11 -7.827 0.934 -15.165 1.00 53.40 H new ATOM 0 HB3 PRO A 11 -6.333 1.551 -15.842 1.00 53.40 H new ATOM 0 HG2 PRO A 11 -6.874 0.538 -13.057 1.00 53.53 H new ATOM 0 HG3 PRO A 11 -5.491 0.233 -14.089 1.00 53.53 H new ATOM 0 HD2 PRO A 11 -5.395 2.072 -12.083 1.00 0.31 H new ATOM 0 HD3 PRO A 11 -4.472 2.278 -13.559 1.00 0.31 H new ATOM 181 N ILE A 12 -9.750 2.783 -14.803 1.00 61.43 N ATOM 182 CA ILE A 12 -11.142 2.768 -14.371 1.00 22.21 C ATOM 183 C ILE A 12 -11.500 1.438 -13.717 1.00 32.22 C ATOM 184 O ILE A 12 -12.612 1.258 -13.219 1.00 73.25 O ATOM 185 CB ILE A 12 -12.100 3.022 -15.549 1.00 51.24 C ATOM 186 CG1 ILE A 12 -11.594 4.185 -16.405 1.00 45.02 C ATOM 187 CG2 ILE A 12 -13.505 3.306 -15.038 1.00 44.22 C ATOM 188 CD1 ILE A 12 -11.446 5.480 -15.638 1.00 44.30 C ATOM 0 H ILE A 12 -9.617 2.640 -15.804 1.00 61.43 H new ATOM 0 HA ILE A 12 -11.255 3.571 -13.642 1.00 22.21 H new ATOM 0 HB ILE A 12 -12.134 2.126 -16.169 1.00 51.24 H new ATOM 0 HG12 ILE A 12 -10.630 3.915 -16.836 1.00 45.02 H new ATOM 0 HG13 ILE A 12 -12.283 4.341 -17.236 1.00 45.02 H new ATOM 0 HG21 ILE A 12 -14.170 3.484 -15.883 1.00 44.22 H new ATOM 0 HG22 ILE A 12 -13.864 2.450 -14.467 1.00 44.22 H new ATOM 0 HG23 ILE A 12 -13.488 4.188 -14.398 1.00 44.22 H new ATOM 0 HD11 ILE A 12 -11.084 6.260 -16.308 1.00 44.30 H new ATOM 0 HD12 ILE A 12 -12.413 5.773 -15.229 1.00 44.30 H new ATOM 0 HD13 ILE A 12 -10.735 5.341 -14.824 1.00 44.30 H new ATOM 200 N HIS A 13 -10.550 0.508 -13.719 1.00 41.32 N ATOM 201 CA HIS A 13 -10.764 -0.806 -13.124 1.00 13.25 C ATOM 202 C HIS A 13 -11.219 -0.677 -11.673 1.00 31.01 C ATOM 203 O HIS A 13 -12.135 -1.374 -11.236 1.00 44.42 O ATOM 204 CB HIS A 13 -9.483 -1.637 -13.197 1.00 34.43 C ATOM 205 CG HIS A 13 -9.730 -3.101 -13.396 1.00 31.21 C ATOM 206 ND1 HIS A 13 -10.661 -3.593 -14.286 1.00 72.10 N ATOM 207 CD2 HIS A 13 -9.159 -4.182 -12.815 1.00 35.33 C ATOM 208 CE1 HIS A 13 -10.654 -4.913 -14.243 1.00 21.44 C ATOM 209 NE2 HIS A 13 -9.751 -5.296 -13.358 1.00 20.22 N ATOM 0 H HIS A 13 -9.624 0.640 -14.126 1.00 41.32 H new ATOM 0 HA HIS A 13 -11.548 -1.311 -13.689 1.00 13.25 H new ATOM 0 HB2 HIS A 13 -8.865 -1.267 -14.015 1.00 34.43 H new ATOM 0 HB3 HIS A 13 -8.914 -1.494 -12.278 1.00 34.43 H new ATOM 0 HD2 HIS A 13 -8.383 -4.171 -12.064 1.00 35.33 H new ATOM 0 HE1 HIS A 13 -11.280 -5.568 -14.831 1.00 21.44 H new ATOM 0 HE2 HIS A 13 -9.529 -6.262 -13.117 1.00 20.22 H new ATOM 217 N GLU A 14 -10.573 0.218 -10.932 1.00 64.41 N ATOM 218 CA GLU A 14 -10.911 0.435 -9.530 1.00 44.44 C ATOM 219 C GLU A 14 -12.392 0.764 -9.373 1.00 14.22 C ATOM 220 O GLU A 14 -13.074 0.209 -8.512 1.00 71.41 O ATOM 221 CB GLU A 14 -10.061 1.567 -8.948 1.00 31.23 C ATOM 222 CG GLU A 14 -10.148 2.862 -9.738 1.00 25.32 C ATOM 223 CD GLU A 14 -11.166 3.828 -9.164 1.00 44.24 C ATOM 224 OE1 GLU A 14 -11.954 3.411 -8.290 1.00 42.14 O ATOM 225 OE2 GLU A 14 -11.174 5.002 -9.590 1.00 45.31 O ATOM 0 H GLU A 14 -9.813 0.804 -11.279 1.00 64.41 H new ATOM 0 HA GLU A 14 -10.701 -0.485 -8.985 1.00 44.44 H new ATOM 0 HB2 GLU A 14 -10.376 1.756 -7.922 1.00 31.23 H new ATOM 0 HB3 GLU A 14 -9.020 1.245 -8.908 1.00 31.23 H new ATOM 0 HG2 GLU A 14 -9.168 3.340 -9.754 1.00 25.32 H new ATOM 0 HG3 GLU A 14 -10.410 2.636 -10.772 1.00 25.32 H new ATOM 232 N ALA A 15 -12.883 1.672 -10.210 1.00 73.23 N ATOM 233 CA ALA A 15 -14.284 2.074 -10.166 1.00 4.14 C ATOM 234 C ALA A 15 -15.201 0.910 -10.525 1.00 41.33 C ATOM 235 O ALA A 15 -16.218 0.684 -9.870 1.00 15.44 O ATOM 236 CB ALA A 15 -14.526 3.248 -11.103 1.00 5.35 C ATOM 0 H ALA A 15 -12.331 2.143 -10.927 1.00 73.23 H new ATOM 0 HA ALA A 15 -14.516 2.383 -9.147 1.00 4.14 H new ATOM 0 HB1 ALA A 15 -15.576 3.537 -11.060 1.00 5.35 H new ATOM 0 HB2 ALA A 15 -13.905 4.090 -10.799 1.00 5.35 H new ATOM 0 HB3 ALA A 15 -14.271 2.958 -12.122 1.00 5.35 H new ATOM 242 N ILE A 16 -14.835 0.176 -11.570 1.00 61.51 N ATOM 243 CA ILE A 16 -15.625 -0.965 -12.016 1.00 34.12 C ATOM 244 C ILE A 16 -15.828 -1.969 -10.886 1.00 12.44 C ATOM 245 O ILE A 16 -16.953 -2.202 -10.442 1.00 3.03 O ATOM 246 CB ILE A 16 -14.961 -1.679 -13.208 1.00 13.10 C ATOM 247 CG1 ILE A 16 -14.943 -0.763 -14.433 1.00 41.32 C ATOM 248 CG2 ILE A 16 -15.691 -2.977 -13.521 1.00 44.23 C ATOM 249 CD1 ILE A 16 -13.806 -1.053 -15.388 1.00 30.12 C ATOM 0 H ILE A 16 -13.996 0.351 -12.124 1.00 61.51 H new ATOM 0 HA ILE A 16 -16.593 -0.574 -12.330 1.00 34.12 H new ATOM 0 HB ILE A 16 -13.932 -1.919 -12.942 1.00 13.10 H new ATOM 0 HG12 ILE A 16 -15.889 -0.864 -14.966 1.00 41.32 H new ATOM 0 HG13 ILE A 16 -14.873 0.273 -14.101 1.00 41.32 H new ATOM 0 HG21 ILE A 16 -15.210 -3.470 -14.366 1.00 44.23 H new ATOM 0 HG22 ILE A 16 -15.657 -3.632 -12.651 1.00 44.23 H new ATOM 0 HG23 ILE A 16 -16.729 -2.759 -13.771 1.00 44.23 H new ATOM 0 HD11 ILE A 16 -13.856 -0.366 -16.233 1.00 30.12 H new ATOM 0 HD12 ILE A 16 -12.855 -0.924 -14.871 1.00 30.12 H new ATOM 0 HD13 ILE A 16 -13.887 -2.078 -15.749 1.00 30.12 H new ATOM 261 N LYS A 17 -14.732 -2.559 -10.422 1.00 62.13 N ATOM 262 CA LYS A 17 -14.787 -3.536 -9.341 1.00 40.21 C ATOM 263 C LYS A 17 -15.452 -2.941 -8.104 1.00 30.00 C ATOM 264 O LYS A 17 -16.222 -3.614 -7.416 1.00 45.53 O ATOM 265 CB LYS A 17 -13.378 -4.021 -8.992 1.00 71.13 C ATOM 266 CG LYS A 17 -13.335 -4.950 -7.791 1.00 62.15 C ATOM 267 CD LYS A 17 -12.636 -4.301 -6.609 1.00 2.41 C ATOM 268 CE LYS A 17 -11.195 -4.771 -6.486 1.00 22.41 C ATOM 269 NZ LYS A 17 -11.015 -5.715 -5.348 1.00 4.54 N ATOM 0 H LYS A 17 -13.794 -2.377 -10.778 1.00 62.13 H new ATOM 0 HA LYS A 17 -15.383 -4.383 -9.680 1.00 40.21 H new ATOM 0 HB2 LYS A 17 -12.956 -4.536 -9.855 1.00 71.13 H new ATOM 0 HB3 LYS A 17 -12.744 -3.157 -8.795 1.00 71.13 H new ATOM 0 HG2 LYS A 17 -14.350 -5.227 -7.507 1.00 62.15 H new ATOM 0 HG3 LYS A 17 -12.817 -5.871 -8.060 1.00 62.15 H new ATOM 0 HD2 LYS A 17 -12.658 -3.217 -6.723 1.00 2.41 H new ATOM 0 HD3 LYS A 17 -13.176 -4.536 -5.692 1.00 2.41 H new ATOM 0 HE2 LYS A 17 -10.891 -5.257 -7.413 1.00 22.41 H new ATOM 0 HE3 LYS A 17 -10.542 -3.909 -6.350 1.00 22.41 H new ATOM 0 HZ1 LYS A 17 -10.020 -6.012 -5.298 1.00 4.54 H new ATOM 0 HZ2 LYS A 17 -11.281 -5.243 -4.460 1.00 4.54 H new ATOM 0 HZ3 LYS A 17 -11.619 -6.550 -5.491 1.00 4.54 H new ATOM 283 N LEU A 18 -15.152 -1.677 -7.827 1.00 11.12 N ATOM 284 CA LEU A 18 -15.723 -0.991 -6.673 1.00 5.43 C ATOM 285 C LEU A 18 -17.246 -1.056 -6.699 1.00 32.04 C ATOM 286 O LEU A 18 -17.876 -1.466 -5.723 1.00 52.40 O ATOM 287 CB LEU A 18 -15.264 0.468 -6.644 1.00 43.31 C ATOM 288 CG LEU A 18 -16.076 1.410 -5.754 1.00 25.11 C ATOM 289 CD1 LEU A 18 -16.208 0.837 -4.351 1.00 63.14 C ATOM 290 CD2 LEU A 18 -15.433 2.789 -5.710 1.00 71.33 C ATOM 0 H LEU A 18 -14.517 -1.106 -8.385 1.00 11.12 H new ATOM 0 HA LEU A 18 -15.372 -1.494 -5.772 1.00 5.43 H new ATOM 0 HB2 LEU A 18 -14.225 0.495 -6.314 1.00 43.31 H new ATOM 0 HB3 LEU A 18 -15.285 0.855 -7.663 1.00 43.31 H new ATOM 0 HG LEU A 18 -17.075 1.510 -6.179 1.00 25.11 H new ATOM 0 HD11 LEU A 18 -16.789 1.521 -3.732 1.00 63.14 H new ATOM 0 HD12 LEU A 18 -16.713 -0.128 -4.398 1.00 63.14 H new ATOM 0 HD13 LEU A 18 -15.217 0.707 -3.916 1.00 63.14 H new ATOM 0 HD21 LEU A 18 -16.024 3.446 -5.072 1.00 71.33 H new ATOM 0 HD22 LEU A 18 -14.423 2.707 -5.309 1.00 71.33 H new ATOM 0 HD23 LEU A 18 -15.391 3.203 -6.717 1.00 71.33 H new ATOM 302 N ILE A 19 -17.832 -0.652 -7.821 1.00 24.01 N ATOM 303 CA ILE A 19 -19.281 -0.668 -7.974 1.00 60.15 C ATOM 304 C ILE A 19 -19.810 -2.096 -8.049 1.00 71.42 C ATOM 305 O ILE A 19 -20.798 -2.438 -7.401 1.00 10.34 O ATOM 306 CB ILE A 19 -19.722 0.097 -9.236 1.00 40.40 C ATOM 307 CG1 ILE A 19 -19.243 1.549 -9.172 1.00 0.13 C ATOM 308 CG2 ILE A 19 -21.234 0.039 -9.389 1.00 55.22 C ATOM 309 CD1 ILE A 19 -19.863 2.340 -8.041 1.00 42.32 C ATOM 0 H ILE A 19 -17.325 -0.310 -8.637 1.00 24.01 H new ATOM 0 HA ILE A 19 -19.697 -0.174 -7.095 1.00 60.15 H new ATOM 0 HB ILE A 19 -19.270 -0.377 -10.107 1.00 40.40 H new ATOM 0 HG12 ILE A 19 -18.159 1.561 -9.061 1.00 0.13 H new ATOM 0 HG13 ILE A 19 -19.472 2.041 -10.117 1.00 0.13 H new ATOM 0 HG21 ILE A 19 -21.530 0.584 -10.285 1.00 55.22 H new ATOM 0 HG22 ILE A 19 -21.551 -1.000 -9.475 1.00 55.22 H new ATOM 0 HG23 ILE A 19 -21.706 0.492 -8.517 1.00 55.22 H new ATOM 0 HD11 ILE A 19 -19.478 3.360 -8.056 1.00 42.32 H new ATOM 0 HD12 ILE A 19 -20.946 2.359 -8.161 1.00 42.32 H new ATOM 0 HD13 ILE A 19 -19.612 1.872 -7.089 1.00 42.32 H new ATOM 321 N ASN A 20 -19.144 -2.928 -8.844 1.00 2.40 N ATOM 322 CA ASN A 20 -19.546 -4.320 -9.003 1.00 31.43 C ATOM 323 C ASN A 20 -19.632 -5.019 -7.649 1.00 72.44 C ATOM 324 O ASN A 20 -20.544 -5.807 -7.403 1.00 75.03 O ATOM 325 CB ASN A 20 -18.558 -5.058 -9.908 1.00 71.25 C ATOM 326 CG ASN A 20 -18.445 -4.422 -11.280 1.00 41.33 C ATOM 327 OD1 ASN A 20 -19.063 -3.392 -11.552 1.00 3.01 O ATOM 328 ND2 ASN A 20 -17.653 -5.034 -12.153 1.00 1.21 N ATOM 0 H ASN A 20 -18.323 -2.662 -9.388 1.00 2.40 H new ATOM 0 HA ASN A 20 -20.533 -4.337 -9.465 1.00 31.43 H new ATOM 0 HB2 ASN A 20 -17.576 -5.071 -9.435 1.00 71.25 H new ATOM 0 HB3 ASN A 20 -18.874 -6.096 -10.016 1.00 71.25 H new ATOM 0 HD21 ASN A 20 -17.538 -4.652 -13.092 1.00 1.21 H new ATOM 0 HD22 ASN A 20 -17.160 -5.886 -11.885 1.00 1.21 H new ATOM 335 N ASN A 21 -18.675 -4.724 -6.775 1.00 75.32 N ATOM 336 CA ASN A 21 -18.643 -5.324 -5.446 1.00 61.23 C ATOM 337 C ASN A 21 -19.531 -4.549 -4.478 1.00 32.33 C ATOM 338 O ASN A 21 -20.040 -5.106 -3.504 1.00 5.22 O ATOM 339 CB ASN A 21 -17.208 -5.366 -4.918 1.00 3.33 C ATOM 340 CG ASN A 21 -16.405 -6.505 -5.514 1.00 64.43 C ATOM 341 OD1 ASN A 21 -15.751 -7.262 -4.796 1.00 11.23 O ATOM 342 ND2 ASN A 21 -16.450 -6.633 -6.835 1.00 41.23 N ATOM 0 H ASN A 21 -17.912 -4.074 -6.963 1.00 75.32 H new ATOM 0 HA ASN A 21 -19.024 -6.342 -5.524 1.00 61.23 H new ATOM 0 HB2 ASN A 21 -16.714 -4.421 -5.142 1.00 3.33 H new ATOM 0 HB3 ASN A 21 -17.226 -5.467 -3.833 1.00 3.33 H new ATOM 0 HD21 ASN A 21 -15.930 -7.381 -7.293 1.00 41.23 H new ATOM 0 HD22 ASN A 21 -17.005 -5.983 -7.392 1.00 41.23 H new ATOM 349 N HIS A 22 -19.715 -3.262 -4.752 1.00 45.33 N ATOM 350 CA HIS A 22 -20.543 -2.410 -3.906 1.00 43.11 C ATOM 351 C HIS A 22 -22.020 -2.759 -4.064 1.00 24.15 C ATOM 352 O HIS A 22 -22.778 -2.746 -3.094 1.00 21.32 O ATOM 353 CB HIS A 22 -20.315 -0.938 -4.250 1.00 54.43 C ATOM 354 CG HIS A 22 -21.346 -0.020 -3.668 1.00 73.31 C ATOM 355 ND1 HIS A 22 -21.127 0.736 -2.536 1.00 52.44 N ATOM 356 CD2 HIS A 22 -22.608 0.261 -4.069 1.00 12.23 C ATOM 357 CE1 HIS A 22 -22.210 1.442 -2.265 1.00 14.30 C ATOM 358 NE2 HIS A 22 -23.124 1.172 -3.180 1.00 43.52 N ATOM 0 H HIS A 22 -19.302 -2.786 -5.554 1.00 45.33 H new ATOM 0 HA HIS A 22 -20.256 -2.581 -2.868 1.00 43.11 H new ATOM 0 HB2 HIS A 22 -19.330 -0.638 -3.892 1.00 54.43 H new ATOM 0 HB3 HIS A 22 -20.309 -0.823 -5.334 1.00 54.43 H new ATOM 0 HD2 HIS A 22 -23.115 -0.154 -4.928 1.00 12.23 H new ATOM 0 HE1 HIS A 22 -22.328 2.124 -1.436 1.00 14.30 H new ATOM 0 HE2 HIS A 22 -24.060 1.575 -3.220 1.00 43.52 H new ATOM 366 N VAL A 23 -22.422 -3.070 -5.292 1.00 24.22 N ATOM 367 CA VAL A 23 -23.807 -3.423 -5.576 1.00 74.22 C ATOM 368 C VAL A 23 -24.277 -4.569 -4.686 1.00 45.51 C ATOM 369 O VAL A 23 -25.432 -4.605 -4.263 1.00 64.00 O ATOM 370 CB VAL A 23 -23.993 -3.825 -7.051 1.00 63.05 C ATOM 371 CG1 VAL A 23 -25.424 -4.273 -7.307 1.00 65.52 C ATOM 372 CG2 VAL A 23 -23.615 -2.672 -7.969 1.00 3.12 C ATOM 0 H VAL A 23 -21.808 -3.085 -6.106 1.00 24.22 H new ATOM 0 HA VAL A 23 -24.407 -2.537 -5.370 1.00 74.22 H new ATOM 0 HB VAL A 23 -23.331 -4.664 -7.267 1.00 63.05 H new ATOM 0 HG11 VAL A 23 -25.536 -4.553 -8.354 1.00 65.52 H new ATOM 0 HG12 VAL A 23 -25.655 -5.131 -6.675 1.00 65.52 H new ATOM 0 HG13 VAL A 23 -26.108 -3.457 -7.075 1.00 65.52 H new ATOM 0 HG21 VAL A 23 -23.752 -2.974 -9.007 1.00 3.12 H new ATOM 0 HG22 VAL A 23 -24.250 -1.812 -7.754 1.00 3.12 H new ATOM 0 HG23 VAL A 23 -22.572 -2.403 -7.804 1.00 3.12 H new ATOM 382 N GLN A 24 -23.372 -5.501 -4.406 1.00 33.52 N ATOM 383 CA GLN A 24 -23.694 -6.649 -3.566 1.00 14.25 C ATOM 384 C GLN A 24 -23.563 -6.295 -2.088 1.00 21.22 C ATOM 385 O GLN A 24 -22.981 -7.050 -1.307 1.00 50.44 O ATOM 386 CB GLN A 24 -22.780 -7.828 -3.903 1.00 51.33 C ATOM 387 CG GLN A 24 -23.030 -8.416 -5.283 1.00 13.15 C ATOM 388 CD GLN A 24 -21.780 -9.014 -5.898 1.00 13.34 C ATOM 389 OE1 GLN A 24 -21.756 -10.189 -6.264 1.00 23.12 O ATOM 390 NE2 GLN A 24 -20.733 -8.206 -6.015 1.00 12.53 N ATOM 0 H GLN A 24 -22.411 -5.484 -4.748 1.00 33.52 H new ATOM 0 HA GLN A 24 -24.728 -6.933 -3.763 1.00 14.25 H new ATOM 0 HB2 GLN A 24 -21.742 -7.502 -3.838 1.00 51.33 H new ATOM 0 HB3 GLN A 24 -22.916 -8.608 -3.154 1.00 51.33 H new ATOM 0 HG2 GLN A 24 -23.799 -9.185 -5.212 1.00 13.15 H new ATOM 0 HG3 GLN A 24 -23.417 -7.638 -5.941 1.00 13.15 H new ATOM 0 HE21 GLN A 24 -20.797 -7.239 -5.698 1.00 12.53 H new ATOM 0 HE22 GLN A 24 -19.864 -8.553 -6.422 1.00 12.53 H new TER 399 GLN A 24