USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=2 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+ -120:sc= 0.0785 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0427 K(o=-0.043,f=-1.9!) USER MOD Single : A 6 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0488) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.0856 K(o=-0.086,f=-1.8!) USER MOD Single : A 13 HIS : no HD1:sc= -0.0524 X(o=-0.052,f=-0.21) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 21 ASN : amide:sc= -0.193 X(o=-0.19,f=-0.0012) USER MOD Single : A 22 HIS : no HD1:sc= -0.508 X(o=-0.51,f=-0.083) USER MOD Single : A 24 GLN : amide:sc= -0.638 X(o=-0.64,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.400 0.204 -1.507 1.00 63.33 N ATOM 2 CA GLY A 1 2.024 -0.133 -1.194 1.00 11.12 C ATOM 3 C GLY A 1 1.507 -1.291 -2.024 1.00 31.23 C ATOM 4 O GLY A 1 2.240 -1.862 -2.832 1.00 44.54 O ATOM 0 H1 GLY A 1 3.986 0.098 -0.654 1.00 63.33 H new ATOM 0 H2 GLY A 1 3.753 -0.432 -2.251 1.00 63.33 H new ATOM 0 H3 GLY A 1 3.449 1.188 -1.841 1.00 63.33 H new ATOM 0 HA2 GLY A 1 1.947 -0.385 -0.136 1.00 11.12 H new ATOM 0 HA3 GLY A 1 1.393 0.740 -1.361 1.00 11.12 H new ATOM 8 N LEU A 2 0.241 -1.642 -1.823 1.00 44.24 N ATOM 9 CA LEU A 2 -0.373 -2.742 -2.559 1.00 15.43 C ATOM 10 C LEU A 2 -0.298 -2.500 -4.063 1.00 21.41 C ATOM 11 O LEU A 2 -0.989 -1.634 -4.598 1.00 25.21 O ATOM 12 CB LEU A 2 -1.832 -2.915 -2.131 1.00 41.20 C ATOM 13 CG LEU A 2 -2.547 -4.154 -2.671 1.00 51.30 C ATOM 14 CD1 LEU A 2 -1.736 -5.407 -2.381 1.00 34.14 C ATOM 15 CD2 LEU A 2 -3.942 -4.268 -2.073 1.00 4.34 C ATOM 0 H LEU A 2 -0.380 -1.181 -1.157 1.00 44.24 H new ATOM 0 HA LEU A 2 0.178 -3.654 -2.329 1.00 15.43 H new ATOM 0 HB2 LEU A 2 -1.869 -2.944 -1.042 1.00 41.20 H new ATOM 0 HB3 LEU A 2 -2.389 -2.033 -2.445 1.00 41.20 H new ATOM 0 HG LEU A 2 -2.644 -4.052 -3.752 1.00 51.30 H new ATOM 0 HD11 LEU A 2 -2.260 -6.279 -2.773 1.00 34.14 H new ATOM 0 HD12 LEU A 2 -0.759 -5.327 -2.858 1.00 34.14 H new ATOM 0 HD13 LEU A 2 -1.606 -5.515 -1.304 1.00 34.14 H new ATOM 0 HD21 LEU A 2 -4.436 -5.155 -2.469 1.00 4.34 H new ATOM 0 HD22 LEU A 2 -3.868 -4.347 -0.988 1.00 4.34 H new ATOM 0 HD23 LEU A 2 -4.523 -3.383 -2.333 1.00 4.34 H new ATOM 27 N ASN A 3 0.544 -3.274 -4.740 1.00 24.44 N ATOM 28 CA ASN A 3 0.709 -3.146 -6.183 1.00 51.10 C ATOM 29 C ASN A 3 -0.642 -3.187 -6.890 1.00 53.42 C ATOM 30 O ASN A 3 -0.864 -2.474 -7.869 1.00 22.21 O ATOM 31 CB ASN A 3 1.610 -4.262 -6.716 1.00 11.21 C ATOM 32 CG ASN A 3 3.081 -3.980 -6.479 1.00 50.23 C ATOM 33 OD1 ASN A 3 3.462 -2.863 -6.129 1.00 13.23 O ATOM 34 ND2 ASN A 3 3.916 -4.994 -6.671 1.00 20.41 N ATOM 0 H ASN A 3 1.123 -3.997 -4.312 1.00 24.44 H new ATOM 0 HA ASN A 3 1.177 -2.183 -6.386 1.00 51.10 H new ATOM 0 HB2 ASN A 3 1.341 -5.203 -6.236 1.00 11.21 H new ATOM 0 HB3 ASN A 3 1.434 -4.388 -7.784 1.00 11.21 H new ATOM 0 HD21 ASN A 3 4.918 -4.864 -6.528 1.00 20.41 H new ATOM 0 HD22 ASN A 3 3.556 -5.903 -6.961 1.00 20.41 H new ATOM 41 N ALA A 4 -1.542 -4.025 -6.387 1.00 74.00 N ATOM 42 CA ALA A 4 -2.873 -4.157 -6.968 1.00 45.14 C ATOM 43 C ALA A 4 -3.635 -2.838 -6.899 1.00 32.21 C ATOM 44 O ALA A 4 -4.205 -2.385 -7.893 1.00 24.41 O ATOM 45 CB ALA A 4 -3.651 -5.257 -6.262 1.00 3.25 C ATOM 0 H ALA A 4 -1.374 -4.623 -5.578 1.00 74.00 H new ATOM 0 HA ALA A 4 -2.759 -4.426 -8.018 1.00 45.14 H new ATOM 0 HB1 ALA A 4 -4.643 -5.344 -6.706 1.00 3.25 H new ATOM 0 HB2 ALA A 4 -3.121 -6.204 -6.369 1.00 3.25 H new ATOM 0 HB3 ALA A 4 -3.748 -5.013 -5.204 1.00 3.25 H new ATOM 51 N LEU A 5 -3.643 -2.226 -5.720 1.00 35.52 N ATOM 52 CA LEU A 5 -4.337 -0.959 -5.520 1.00 54.14 C ATOM 53 C LEU A 5 -3.717 0.142 -6.375 1.00 73.22 C ATOM 54 O LEU A 5 -4.418 1.015 -6.887 1.00 74.33 O ATOM 55 CB LEU A 5 -4.296 -0.559 -4.045 1.00 3.35 C ATOM 56 CG LEU A 5 -5.281 -1.281 -3.125 1.00 62.41 C ATOM 57 CD1 LEU A 5 -4.949 -1.007 -1.666 1.00 72.15 C ATOM 58 CD2 LEU A 5 -6.709 -0.860 -3.438 1.00 33.25 C ATOM 0 H LEU A 5 -3.177 -2.587 -4.888 1.00 35.52 H new ATOM 0 HA LEU A 5 -5.375 -1.090 -5.825 1.00 54.14 H new ATOM 0 HB2 LEU A 5 -3.287 -0.732 -3.671 1.00 3.35 H new ATOM 0 HB3 LEU A 5 -4.483 0.513 -3.975 1.00 3.35 H new ATOM 0 HG LEU A 5 -5.193 -2.353 -3.300 1.00 62.41 H new ATOM 0 HD11 LEU A 5 -5.661 -1.529 -1.027 1.00 72.15 H new ATOM 0 HD12 LEU A 5 -3.941 -1.360 -1.450 1.00 72.15 H new ATOM 0 HD13 LEU A 5 -5.007 0.064 -1.475 1.00 72.15 H new ATOM 0 HD21 LEU A 5 -7.397 -1.384 -2.774 1.00 33.25 H new ATOM 0 HD22 LEU A 5 -6.812 0.215 -3.292 1.00 33.25 H new ATOM 0 HD23 LEU A 5 -6.943 -1.110 -4.473 1.00 33.25 H new ATOM 70 N LYS A 6 -2.398 0.093 -6.527 1.00 52.32 N ATOM 71 CA LYS A 6 -1.682 1.083 -7.323 1.00 13.42 C ATOM 72 C LYS A 6 -1.850 0.808 -8.814 1.00 24.44 C ATOM 73 O LYS A 6 -1.704 1.707 -9.642 1.00 60.42 O ATOM 74 CB LYS A 6 -0.196 1.084 -6.957 1.00 53.01 C ATOM 75 CG LYS A 6 0.149 2.026 -5.816 1.00 70.43 C ATOM 76 CD LYS A 6 -0.356 1.496 -4.484 1.00 43.53 C ATOM 77 CE LYS A 6 -0.134 2.502 -3.365 1.00 54.41 C ATOM 78 NZ LYS A 6 -1.067 3.659 -3.466 1.00 71.22 N ATOM 0 H LYS A 6 -1.803 -0.622 -6.109 1.00 52.32 H new ATOM 0 HA LYS A 6 -2.104 2.064 -7.103 1.00 13.42 H new ATOM 0 HB2 LYS A 6 0.103 0.072 -6.684 1.00 53.01 H new ATOM 0 HB3 LYS A 6 0.386 1.363 -7.836 1.00 53.01 H new ATOM 0 HG2 LYS A 6 1.230 2.162 -5.769 1.00 70.43 H new ATOM 0 HG3 LYS A 6 -0.287 3.006 -6.008 1.00 70.43 H new ATOM 0 HD2 LYS A 6 -1.418 1.265 -4.562 1.00 43.53 H new ATOM 0 HD3 LYS A 6 0.156 0.564 -4.244 1.00 43.53 H new ATOM 0 HE2 LYS A 6 -0.269 2.010 -2.402 1.00 54.41 H new ATOM 0 HE3 LYS A 6 0.895 2.861 -3.398 1.00 54.41 H new ATOM 0 HZ1 LYS A 6 -0.991 4.242 -2.608 1.00 71.22 H new ATOM 0 HZ2 LYS A 6 -0.820 4.232 -4.298 1.00 71.22 H new ATOM 0 HZ3 LYS A 6 -2.042 3.311 -3.562 1.00 71.22 H new ATOM 92 N LYS A 7 -2.158 -0.441 -9.149 1.00 4.32 N ATOM 93 CA LYS A 7 -2.348 -0.835 -10.540 1.00 21.25 C ATOM 94 C LYS A 7 -3.781 -0.569 -10.989 1.00 70.43 C ATOM 95 O LYS A 7 -4.038 -0.329 -12.169 1.00 64.52 O ATOM 96 CB LYS A 7 -2.012 -2.317 -10.721 1.00 64.04 C ATOM 97 CG LYS A 7 -0.533 -2.582 -10.945 1.00 22.13 C ATOM 98 CD LYS A 7 -0.127 -2.303 -12.382 1.00 70.12 C ATOM 99 CE LYS A 7 1.332 -1.884 -12.478 1.00 71.02 C ATOM 100 NZ LYS A 7 1.768 -1.713 -13.892 1.00 11.32 N ATOM 0 H LYS A 7 -2.281 -1.197 -8.476 1.00 4.32 H new ATOM 0 HA LYS A 7 -1.676 -0.238 -11.157 1.00 21.25 H new ATOM 0 HB2 LYS A 7 -2.341 -2.866 -9.839 1.00 64.04 H new ATOM 0 HB3 LYS A 7 -2.575 -2.708 -11.569 1.00 64.04 H new ATOM 0 HG2 LYS A 7 0.055 -1.958 -10.272 1.00 22.13 H new ATOM 0 HG3 LYS A 7 -0.307 -3.619 -10.697 1.00 22.13 H new ATOM 0 HD2 LYS A 7 -0.291 -3.195 -12.987 1.00 70.12 H new ATOM 0 HD3 LYS A 7 -0.760 -1.517 -12.794 1.00 70.12 H new ATOM 0 HE2 LYS A 7 1.478 -0.949 -11.937 1.00 71.02 H new ATOM 0 HE3 LYS A 7 1.958 -2.633 -11.993 1.00 71.02 H new ATOM 0 HZ1 LYS A 7 2.768 -1.427 -13.915 1.00 11.32 H new ATOM 0 HZ2 LYS A 7 1.653 -2.612 -14.402 1.00 11.32 H new ATOM 0 HZ3 LYS A 7 1.188 -0.980 -14.348 1.00 11.32 H new ATOM 114 N VAL A 8 -4.712 -0.612 -10.041 1.00 63.41 N ATOM 115 CA VAL A 8 -6.119 -0.374 -10.340 1.00 3.35 C ATOM 116 C VAL A 8 -6.490 1.086 -10.106 1.00 41.52 C ATOM 117 O VAL A 8 -7.440 1.599 -10.698 1.00 33.12 O ATOM 118 CB VAL A 8 -7.034 -1.268 -9.482 1.00 41.12 C ATOM 119 CG1 VAL A 8 -6.835 -2.733 -9.838 1.00 65.22 C ATOM 120 CG2 VAL A 8 -6.775 -1.030 -8.002 1.00 74.40 C ATOM 0 H VAL A 8 -4.517 -0.809 -9.059 1.00 63.41 H new ATOM 0 HA VAL A 8 -6.266 -0.620 -11.392 1.00 3.35 H new ATOM 0 HB VAL A 8 -8.071 -1.006 -9.693 1.00 41.12 H new ATOM 0 HG11 VAL A 8 -7.490 -3.349 -9.222 1.00 65.22 H new ATOM 0 HG12 VAL A 8 -7.075 -2.888 -10.890 1.00 65.22 H new ATOM 0 HG13 VAL A 8 -5.797 -3.013 -9.658 1.00 65.22 H new ATOM 0 HG21 VAL A 8 -7.430 -1.670 -7.411 1.00 74.40 H new ATOM 0 HG22 VAL A 8 -5.735 -1.264 -7.772 1.00 74.40 H new ATOM 0 HG23 VAL A 8 -6.974 0.014 -7.761 1.00 74.40 H new ATOM 130 N PHE A 9 -5.733 1.752 -9.240 1.00 53.41 N ATOM 131 CA PHE A 9 -5.983 3.155 -8.927 1.00 63.25 C ATOM 132 C PHE A 9 -5.936 4.010 -10.190 1.00 41.12 C ATOM 133 O PHE A 9 -6.867 4.762 -10.477 1.00 3.43 O ATOM 134 CB PHE A 9 -4.955 3.664 -7.915 1.00 11.04 C ATOM 135 CG PHE A 9 -5.003 5.151 -7.709 1.00 4.05 C ATOM 136 CD1 PHE A 9 -4.229 5.997 -8.487 1.00 73.35 C ATOM 137 CD2 PHE A 9 -5.821 5.703 -6.736 1.00 42.34 C ATOM 138 CE1 PHE A 9 -4.271 7.365 -8.299 1.00 44.23 C ATOM 139 CE2 PHE A 9 -5.867 7.071 -6.544 1.00 3.32 C ATOM 140 CZ PHE A 9 -5.091 7.903 -7.327 1.00 51.32 C ATOM 0 H PHE A 9 -4.942 1.343 -8.743 1.00 53.41 H new ATOM 0 HA PHE A 9 -6.980 3.233 -8.493 1.00 63.25 H new ATOM 0 HB2 PHE A 9 -5.121 3.167 -6.959 1.00 11.04 H new ATOM 0 HB3 PHE A 9 -3.957 3.384 -8.251 1.00 11.04 H new ATOM 0 HD1 PHE A 9 -3.586 5.582 -9.249 1.00 73.35 H new ATOM 0 HD2 PHE A 9 -6.430 5.057 -6.121 1.00 42.34 H new ATOM 0 HE1 PHE A 9 -3.663 8.013 -8.912 1.00 44.23 H new ATOM 0 HE2 PHE A 9 -6.509 7.489 -5.783 1.00 3.32 H new ATOM 0 HZ PHE A 9 -5.125 8.972 -7.179 1.00 51.32 H new ATOM 150 N GLN A 10 -4.845 3.889 -10.940 1.00 32.40 N ATOM 151 CA GLN A 10 -4.676 4.651 -12.171 1.00 53.31 C ATOM 152 C GLN A 10 -5.889 4.491 -13.082 1.00 32.23 C ATOM 153 O GLN A 10 -6.578 5.455 -13.415 1.00 2.51 O ATOM 154 CB GLN A 10 -3.411 4.203 -12.904 1.00 4.20 C ATOM 155 CG GLN A 10 -2.230 5.140 -12.708 1.00 1.42 C ATOM 156 CD GLN A 10 -1.263 5.113 -13.875 1.00 40.21 C ATOM 157 OE1 GLN A 10 -1.438 4.347 -14.823 1.00 42.32 O ATOM 158 NE2 GLN A 10 -0.235 5.951 -13.812 1.00 50.53 N ATOM 0 H GLN A 10 -4.065 3.271 -10.716 1.00 32.40 H new ATOM 0 HA GLN A 10 -4.580 5.704 -11.906 1.00 53.31 H new ATOM 0 HB2 GLN A 10 -3.135 3.207 -12.559 1.00 4.20 H new ATOM 0 HB3 GLN A 10 -3.628 4.123 -13.969 1.00 4.20 H new ATOM 0 HG2 GLN A 10 -2.597 6.157 -12.569 1.00 1.42 H new ATOM 0 HG3 GLN A 10 -1.700 4.865 -11.796 1.00 1.42 H new ATOM 0 HE21 GLN A 10 -0.129 6.568 -13.007 1.00 50.53 H new ATOM 0 HE22 GLN A 10 0.449 5.977 -14.569 1.00 50.53 H new ATOM 167 N PRO A 11 -6.158 3.244 -13.495 1.00 73.42 N ATOM 168 CA PRO A 11 -7.289 2.927 -14.373 1.00 40.30 C ATOM 169 C PRO A 11 -8.632 3.089 -13.669 1.00 71.23 C ATOM 170 O PRO A 11 -8.686 3.388 -12.476 1.00 21.31 O ATOM 171 CB PRO A 11 -7.052 1.461 -14.743 1.00 22.15 C ATOM 172 CG PRO A 11 -6.244 0.913 -13.617 1.00 62.44 C ATOM 173 CD PRO A 11 -5.380 2.046 -13.137 1.00 61.13 C ATOM 0 HA PRO A 11 -7.337 3.595 -15.233 1.00 40.30 H new ATOM 0 HB2 PRO A 11 -7.994 0.923 -14.853 1.00 22.15 H new ATOM 0 HB3 PRO A 11 -6.521 1.373 -15.691 1.00 22.15 H new ATOM 0 HG2 PRO A 11 -6.888 0.547 -12.817 1.00 62.44 H new ATOM 0 HG3 PRO A 11 -5.636 0.071 -13.947 1.00 62.44 H new ATOM 0 HD2 PRO A 11 -5.202 1.989 -12.063 1.00 61.13 H new ATOM 0 HD3 PRO A 11 -4.404 2.041 -13.623 1.00 61.13 H new ATOM 181 N ILE A 12 -9.713 2.889 -14.415 1.00 73.11 N ATOM 182 CA ILE A 12 -11.056 3.011 -13.861 1.00 51.02 C ATOM 183 C ILE A 12 -11.505 1.705 -13.215 1.00 71.22 C ATOM 184 O ILE A 12 -12.657 1.568 -12.801 1.00 42.12 O ATOM 185 CB ILE A 12 -12.077 3.413 -14.942 1.00 45.43 C ATOM 186 CG1 ILE A 12 -11.959 2.488 -16.155 1.00 44.44 C ATOM 187 CG2 ILE A 12 -11.869 4.864 -15.353 1.00 31.41 C ATOM 188 CD1 ILE A 12 -13.259 2.309 -16.907 1.00 41.33 C ATOM 0 H ILE A 12 -9.685 2.642 -15.404 1.00 73.11 H new ATOM 0 HA ILE A 12 -11.014 3.793 -13.103 1.00 51.02 H new ATOM 0 HB ILE A 12 -13.081 3.313 -14.529 1.00 45.43 H new ATOM 0 HG12 ILE A 12 -11.207 2.888 -16.835 1.00 44.44 H new ATOM 0 HG13 ILE A 12 -11.603 1.512 -15.824 1.00 44.44 H new ATOM 0 HG21 ILE A 12 -12.598 5.134 -16.117 1.00 31.41 H new ATOM 0 HG22 ILE A 12 -11.998 5.510 -14.485 1.00 31.41 H new ATOM 0 HG23 ILE A 12 -10.862 4.989 -15.752 1.00 31.41 H new ATOM 0 HD11 ILE A 12 -13.100 1.641 -17.754 1.00 41.33 H new ATOM 0 HD12 ILE A 12 -14.008 1.880 -16.242 1.00 41.33 H new ATOM 0 HD13 ILE A 12 -13.607 3.277 -17.268 1.00 41.33 H new ATOM 200 N HIS A 13 -10.588 0.747 -13.130 1.00 65.35 N ATOM 201 CA HIS A 13 -10.888 -0.549 -12.532 1.00 32.00 C ATOM 202 C HIS A 13 -11.481 -0.379 -11.136 1.00 43.54 C ATOM 203 O HIS A 13 -12.364 -1.133 -10.731 1.00 61.41 O ATOM 204 CB HIS A 13 -9.625 -1.407 -12.461 1.00 23.11 C ATOM 205 CG HIS A 13 -9.144 -1.878 -13.799 1.00 75.11 C ATOM 206 ND1 HIS A 13 -9.989 -2.097 -14.867 1.00 45.13 N ATOM 207 CD2 HIS A 13 -7.899 -2.171 -14.240 1.00 4.31 C ATOM 208 CE1 HIS A 13 -9.283 -2.505 -15.907 1.00 21.33 C ATOM 209 NE2 HIS A 13 -8.012 -2.558 -15.552 1.00 65.15 N ATOM 0 H HIS A 13 -9.630 0.844 -13.468 1.00 65.35 H new ATOM 0 HA HIS A 13 -11.623 -1.050 -13.162 1.00 32.00 H new ATOM 0 HB2 HIS A 13 -8.832 -0.833 -11.981 1.00 23.11 H new ATOM 0 HB3 HIS A 13 -9.819 -2.273 -11.829 1.00 23.11 H new ATOM 0 HD2 HIS A 13 -6.986 -2.111 -13.666 1.00 4.31 H new ATOM 0 HE1 HIS A 13 -9.678 -2.753 -16.881 1.00 21.33 H new ATOM 0 HE2 HIS A 13 -7.240 -2.841 -16.155 1.00 65.15 H new ATOM 217 N GLU A 14 -10.988 0.618 -10.407 1.00 23.51 N ATOM 218 CA GLU A 14 -11.468 0.885 -9.056 1.00 72.24 C ATOM 219 C GLU A 14 -12.965 1.180 -9.060 1.00 34.10 C ATOM 220 O GLU A 14 -13.734 0.554 -8.331 1.00 22.24 O ATOM 221 CB GLU A 14 -10.707 2.062 -8.444 1.00 43.30 C ATOM 222 CG GLU A 14 -9.201 1.862 -8.410 1.00 20.44 C ATOM 223 CD GLU A 14 -8.616 2.067 -7.026 1.00 15.44 C ATOM 224 OE1 GLU A 14 -9.194 2.857 -6.250 1.00 14.23 O ATOM 225 OE2 GLU A 14 -7.582 1.440 -6.719 1.00 22.55 O ATOM 0 H GLU A 14 -10.258 1.253 -10.729 1.00 23.51 H new ATOM 0 HA GLU A 14 -11.292 -0.005 -8.452 1.00 72.24 H new ATOM 0 HB2 GLU A 14 -10.932 2.964 -9.012 1.00 43.30 H new ATOM 0 HB3 GLU A 14 -11.066 2.227 -7.428 1.00 43.30 H new ATOM 0 HG2 GLU A 14 -8.964 0.856 -8.755 1.00 20.44 H new ATOM 0 HG3 GLU A 14 -8.730 2.557 -9.106 1.00 20.44 H new ATOM 232 N ALA A 15 -13.372 2.138 -9.886 1.00 44.32 N ATOM 233 CA ALA A 15 -14.776 2.516 -9.986 1.00 61.14 C ATOM 234 C ALA A 15 -15.639 1.322 -10.381 1.00 44.13 C ATOM 235 O ALA A 15 -16.655 1.042 -9.745 1.00 72.15 O ATOM 236 CB ALA A 15 -14.948 3.648 -10.988 1.00 43.12 C ATOM 0 H ALA A 15 -12.749 2.667 -10.496 1.00 44.32 H new ATOM 0 HA ALA A 15 -15.105 2.860 -9.005 1.00 61.14 H new ATOM 0 HB1 ALA A 15 -16.002 3.920 -11.052 1.00 43.12 H new ATOM 0 HB2 ALA A 15 -14.369 4.513 -10.663 1.00 43.12 H new ATOM 0 HB3 ALA A 15 -14.597 3.323 -11.967 1.00 43.12 H new ATOM 242 N ILE A 16 -15.227 0.623 -11.434 1.00 12.22 N ATOM 243 CA ILE A 16 -15.963 -0.541 -11.912 1.00 40.54 C ATOM 244 C ILE A 16 -16.062 -1.611 -10.831 1.00 64.32 C ATOM 245 O ILE A 16 -17.157 -2.011 -10.436 1.00 23.44 O ATOM 246 CB ILE A 16 -15.302 -1.149 -13.163 1.00 60.22 C ATOM 247 CG1 ILE A 16 -15.666 -0.335 -14.407 1.00 34.35 C ATOM 248 CG2 ILE A 16 -15.724 -2.601 -13.332 1.00 23.25 C ATOM 249 CD1 ILE A 16 -14.897 0.961 -14.527 1.00 2.31 C ATOM 0 H ILE A 16 -14.388 0.842 -11.972 1.00 12.22 H new ATOM 0 HA ILE A 16 -16.964 -0.197 -12.171 1.00 40.54 H new ATOM 0 HB ILE A 16 -14.220 -1.117 -13.035 1.00 60.22 H new ATOM 0 HG12 ILE A 16 -15.482 -0.941 -15.294 1.00 34.35 H new ATOM 0 HG13 ILE A 16 -16.733 -0.114 -14.387 1.00 34.35 H new ATOM 0 HG21 ILE A 16 -15.249 -3.017 -14.220 1.00 23.25 H new ATOM 0 HG22 ILE A 16 -15.419 -3.173 -12.456 1.00 23.25 H new ATOM 0 HG23 ILE A 16 -16.807 -2.655 -13.441 1.00 23.25 H new ATOM 0 HD11 ILE A 16 -15.206 1.485 -15.431 1.00 2.31 H new ATOM 0 HD12 ILE A 16 -15.100 1.586 -13.658 1.00 2.31 H new ATOM 0 HD13 ILE A 16 -13.829 0.747 -14.579 1.00 2.31 H new ATOM 261 N LYS A 17 -14.910 -2.071 -10.355 1.00 24.21 N ATOM 262 CA LYS A 17 -14.864 -3.094 -9.317 1.00 10.25 C ATOM 263 C LYS A 17 -15.635 -2.647 -8.079 1.00 0.24 C ATOM 264 O LYS A 17 -16.195 -3.469 -7.353 1.00 74.50 O ATOM 265 CB LYS A 17 -13.413 -3.405 -8.942 1.00 33.30 C ATOM 266 CG LYS A 17 -13.279 -4.311 -7.730 1.00 60.33 C ATOM 267 CD LYS A 17 -12.866 -3.531 -6.494 1.00 24.03 C ATOM 268 CE LYS A 17 -11.352 -3.439 -6.373 1.00 12.21 C ATOM 269 NZ LYS A 17 -10.933 -2.306 -5.501 1.00 74.33 N ATOM 0 H LYS A 17 -13.995 -1.751 -10.672 1.00 24.21 H new ATOM 0 HA LYS A 17 -15.333 -3.996 -9.710 1.00 10.25 H new ATOM 0 HB2 LYS A 17 -12.919 -3.875 -9.793 1.00 33.30 H new ATOM 0 HB3 LYS A 17 -12.889 -2.470 -8.746 1.00 33.30 H new ATOM 0 HG2 LYS A 17 -14.228 -4.814 -7.544 1.00 60.33 H new ATOM 0 HG3 LYS A 17 -12.542 -5.087 -7.935 1.00 60.33 H new ATOM 0 HD2 LYS A 17 -13.290 -2.528 -6.537 1.00 24.03 H new ATOM 0 HD3 LYS A 17 -13.275 -4.012 -5.605 1.00 24.03 H new ATOM 0 HE2 LYS A 17 -10.963 -4.373 -5.967 1.00 12.21 H new ATOM 0 HE3 LYS A 17 -10.915 -3.315 -7.364 1.00 12.21 H new ATOM 0 HZ1 LYS A 17 -9.895 -2.277 -5.444 1.00 74.33 H new ATOM 0 HZ2 LYS A 17 -11.283 -1.412 -5.901 1.00 74.33 H new ATOM 0 HZ3 LYS A 17 -11.328 -2.437 -4.548 1.00 74.33 H new ATOM 283 N LEU A 18 -15.661 -1.340 -7.843 1.00 41.45 N ATOM 284 CA LEU A 18 -16.365 -0.783 -6.694 1.00 11.15 C ATOM 285 C LEU A 18 -17.870 -0.998 -6.820 1.00 41.43 C ATOM 286 O LEU A 18 -18.496 -1.602 -5.949 1.00 41.01 O ATOM 287 CB LEU A 18 -16.061 0.710 -6.558 1.00 40.23 C ATOM 288 CG LEU A 18 -16.739 1.430 -5.392 1.00 3.20 C ATOM 289 CD1 LEU A 18 -18.153 1.842 -5.769 1.00 13.53 C ATOM 290 CD2 LEU A 18 -16.751 0.546 -4.154 1.00 21.32 C ATOM 0 H LEU A 18 -15.202 -0.646 -8.433 1.00 41.45 H new ATOM 0 HA LEU A 18 -16.016 -1.301 -5.800 1.00 11.15 H new ATOM 0 HB2 LEU A 18 -14.983 0.833 -6.457 1.00 40.23 H new ATOM 0 HB3 LEU A 18 -16.353 1.206 -7.484 1.00 40.23 H new ATOM 0 HG LEU A 18 -16.169 2.331 -5.165 1.00 3.20 H new ATOM 0 HD11 LEU A 18 -18.620 2.353 -4.927 1.00 13.53 H new ATOM 0 HD12 LEU A 18 -18.120 2.513 -6.627 1.00 13.53 H new ATOM 0 HD13 LEU A 18 -18.735 0.956 -6.023 1.00 13.53 H new ATOM 0 HD21 LEU A 18 -17.237 1.075 -3.334 1.00 21.32 H new ATOM 0 HD22 LEU A 18 -17.297 -0.373 -4.368 1.00 21.32 H new ATOM 0 HD23 LEU A 18 -15.727 0.302 -3.871 1.00 21.32 H new ATOM 302 N ILE A 19 -18.443 -0.501 -7.911 1.00 53.30 N ATOM 303 CA ILE A 19 -19.874 -0.641 -8.153 1.00 22.31 C ATOM 304 C ILE A 19 -20.248 -2.098 -8.407 1.00 43.55 C ATOM 305 O ILE A 19 -21.368 -2.520 -8.124 1.00 2.10 O ATOM 306 CB ILE A 19 -20.328 0.211 -9.353 1.00 33.14 C ATOM 307 CG1 ILE A 19 -19.970 1.681 -9.126 1.00 52.24 C ATOM 308 CG2 ILE A 19 -21.825 0.053 -9.578 1.00 3.24 C ATOM 309 CD1 ILE A 19 -20.661 2.294 -7.929 1.00 13.14 C ATOM 0 H ILE A 19 -17.939 0.002 -8.641 1.00 53.30 H new ATOM 0 HA ILE A 19 -20.382 -0.289 -7.255 1.00 22.31 H new ATOM 0 HB ILE A 19 -19.808 -0.137 -10.245 1.00 33.14 H new ATOM 0 HG12 ILE A 19 -18.891 1.768 -8.996 1.00 52.24 H new ATOM 0 HG13 ILE A 19 -20.231 2.252 -10.017 1.00 52.24 H new ATOM 0 HG21 ILE A 19 -22.131 0.661 -10.429 1.00 3.24 H new ATOM 0 HG22 ILE A 19 -22.054 -0.994 -9.778 1.00 3.24 H new ATOM 0 HG23 ILE A 19 -22.363 0.378 -8.688 1.00 3.24 H new ATOM 0 HD11 ILE A 19 -20.360 3.337 -7.830 1.00 13.14 H new ATOM 0 HD12 ILE A 19 -21.741 2.239 -8.065 1.00 13.14 H new ATOM 0 HD13 ILE A 19 -20.381 1.748 -7.028 1.00 13.14 H new ATOM 321 N ASN A 20 -19.301 -2.861 -8.943 1.00 23.12 N ATOM 322 CA ASN A 20 -19.530 -4.271 -9.235 1.00 30.54 C ATOM 323 C ASN A 20 -19.630 -5.084 -7.947 1.00 62.11 C ATOM 324 O ASN A 20 -20.480 -5.964 -7.821 1.00 61.33 O ATOM 325 CB ASN A 20 -18.404 -4.822 -10.112 1.00 51.22 C ATOM 326 CG ASN A 20 -18.593 -6.290 -10.442 1.00 52.11 C ATOM 327 OD1 ASN A 20 -19.701 -6.731 -10.748 1.00 70.04 O ATOM 328 ND2 ASN A 20 -17.509 -7.054 -10.381 1.00 31.45 N ATOM 0 H ASN A 20 -18.368 -2.526 -9.184 1.00 23.12 H new ATOM 0 HA ASN A 20 -20.475 -4.356 -9.772 1.00 30.54 H new ATOM 0 HB2 ASN A 20 -18.354 -4.248 -11.037 1.00 51.22 H new ATOM 0 HB3 ASN A 20 -17.450 -4.687 -9.601 1.00 51.22 H new ATOM 0 HD21 ASN A 20 -17.574 -8.050 -10.592 1.00 31.45 H new ATOM 0 HD22 ASN A 20 -16.611 -6.645 -10.123 1.00 31.45 H new ATOM 335 N ASN A 21 -18.755 -4.781 -6.993 1.00 72.24 N ATOM 336 CA ASN A 21 -18.745 -5.483 -5.715 1.00 64.21 C ATOM 337 C ASN A 21 -19.740 -4.858 -4.743 1.00 11.23 C ATOM 338 O ASN A 21 -20.159 -5.491 -3.773 1.00 71.23 O ATOM 339 CB ASN A 21 -17.340 -5.461 -5.109 1.00 1.10 C ATOM 340 CG ASN A 21 -16.496 -6.636 -5.563 1.00 4.11 C ATOM 341 OD1 ASN A 21 -16.334 -7.616 -4.836 1.00 21.12 O ATOM 342 ND2 ASN A 21 -15.952 -6.542 -6.771 1.00 31.11 N ATOM 0 H ASN A 21 -18.044 -4.055 -7.081 1.00 72.24 H new ATOM 0 HA ASN A 21 -19.040 -6.517 -5.894 1.00 64.21 H new ATOM 0 HB2 ASN A 21 -16.843 -4.531 -5.386 1.00 1.10 H new ATOM 0 HB3 ASN A 21 -17.416 -5.470 -4.022 1.00 1.10 H new ATOM 0 HD21 ASN A 21 -15.373 -7.301 -7.130 1.00 31.11 H new ATOM 0 HD22 ASN A 21 -16.113 -5.711 -7.340 1.00 31.11 H new ATOM 349 N HIS A 22 -20.116 -3.611 -5.009 1.00 45.21 N ATOM 350 CA HIS A 22 -21.063 -2.899 -4.158 1.00 72.55 C ATOM 351 C HIS A 22 -22.499 -3.269 -4.518 1.00 32.13 C ATOM 352 O HIS A 22 -23.367 -3.348 -3.648 1.00 21.11 O ATOM 353 CB HIS A 22 -20.865 -1.389 -4.290 1.00 21.11 C ATOM 354 CG HIS A 22 -21.916 -0.584 -3.590 1.00 53.14 C ATOM 355 ND1 HIS A 22 -21.715 0.012 -2.363 1.00 55.13 N ATOM 356 CD2 HIS A 22 -23.183 -0.276 -3.954 1.00 13.13 C ATOM 357 CE1 HIS A 22 -22.814 0.650 -2.001 1.00 50.22 C ATOM 358 NE2 HIS A 22 -23.720 0.491 -2.949 1.00 42.53 N ATOM 0 H HIS A 22 -19.779 -3.073 -5.807 1.00 45.21 H new ATOM 0 HA HIS A 22 -20.878 -3.193 -3.125 1.00 72.55 H new ATOM 0 HB2 HIS A 22 -19.887 -1.123 -3.888 1.00 21.11 H new ATOM 0 HB3 HIS A 22 -20.859 -1.123 -5.347 1.00 21.11 H new ATOM 0 HD2 HIS A 22 -23.679 -0.577 -4.865 1.00 13.13 H new ATOM 0 HE1 HIS A 22 -22.949 1.207 -1.086 1.00 50.22 H new ATOM 0 HE2 HIS A 22 -24.665 0.875 -2.937 1.00 42.53 H new ATOM 366 N VAL A 23 -22.743 -3.494 -5.805 1.00 11.11 N ATOM 367 CA VAL A 23 -24.074 -3.855 -6.279 1.00 64.42 C ATOM 368 C VAL A 23 -24.591 -5.101 -5.568 1.00 0.30 C ATOM 369 O VAL A 23 -25.799 -5.319 -5.479 1.00 2.03 O ATOM 370 CB VAL A 23 -24.079 -4.106 -7.799 1.00 22.11 C ATOM 371 CG1 VAL A 23 -23.296 -5.366 -8.135 1.00 63.01 C ATOM 372 CG2 VAL A 23 -25.506 -4.201 -8.318 1.00 4.21 C ATOM 0 H VAL A 23 -22.036 -3.433 -6.538 1.00 11.11 H new ATOM 0 HA VAL A 23 -24.729 -3.013 -6.055 1.00 64.42 H new ATOM 0 HB VAL A 23 -23.593 -3.263 -8.291 1.00 22.11 H new ATOM 0 HG11 VAL A 23 -23.311 -5.527 -9.213 1.00 63.01 H new ATOM 0 HG12 VAL A 23 -22.265 -5.254 -7.799 1.00 63.01 H new ATOM 0 HG13 VAL A 23 -23.750 -6.221 -7.634 1.00 63.01 H new ATOM 0 HG21 VAL A 23 -25.491 -4.378 -9.393 1.00 4.21 H new ATOM 0 HG22 VAL A 23 -26.020 -5.024 -7.822 1.00 4.21 H new ATOM 0 HG23 VAL A 23 -26.031 -3.268 -8.111 1.00 4.21 H new ATOM 382 N GLN A 24 -23.668 -5.913 -5.063 1.00 74.52 N ATOM 383 CA GLN A 24 -24.032 -7.138 -4.360 1.00 11.34 C ATOM 384 C GLN A 24 -25.051 -6.852 -3.261 1.00 61.02 C ATOM 385 O GLN A 24 -25.399 -7.736 -2.478 1.00 34.12 O ATOM 386 CB GLN A 24 -22.788 -7.795 -3.759 1.00 51.23 C ATOM 387 CG GLN A 24 -22.392 -9.091 -4.448 1.00 34.02 C ATOM 388 CD GLN A 24 -22.386 -8.971 -5.959 1.00 52.20 C ATOM 389 OE1 GLN A 24 -23.177 -9.616 -6.648 1.00 21.21 O ATOM 390 NE2 GLN A 24 -21.492 -8.141 -6.484 1.00 24.45 N ATOM 0 H GLN A 24 -22.664 -5.745 -5.127 1.00 74.52 H new ATOM 0 HA GLN A 24 -24.483 -7.820 -5.080 1.00 11.34 H new ATOM 0 HB2 GLN A 24 -21.955 -7.095 -3.814 1.00 51.23 H new ATOM 0 HB3 GLN A 24 -22.967 -7.995 -2.703 1.00 51.23 H new ATOM 0 HG2 GLN A 24 -21.401 -9.391 -4.107 1.00 34.02 H new ATOM 0 HG3 GLN A 24 -23.083 -9.881 -4.153 1.00 34.02 H new ATOM 0 HE21 GLN A 24 -20.855 -7.626 -5.876 1.00 24.45 H new ATOM 0 HE22 GLN A 24 -21.442 -8.019 -7.495 1.00 24.45 H new TER 399 GLN A 24