USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 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 Set 1.1: A 20 ASN : amide:sc= 0 X(o=-0.012,f=-0.26) USER MOD Set 1.2: A 21 ASN :FLIP amide:sc= -0.0116 F(o=-1.4,f=-0.012) 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=-0.032) USER MOD Single : A 6 LYS NZ :NH3+ 157:sc= -0.488 (180deg=-1.35) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.0789 X(o=-0.079,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.104 F(o=-0.62,f=-0.1) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.773 F(o=-1.4,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.542 -0.569 0.417 1.00 20.35 N ATOM 2 CA GLY A 1 1.301 -0.459 -0.814 1.00 41.25 C ATOM 3 C GLY A 1 1.040 -1.613 -1.762 1.00 21.03 C ATOM 4 O GLY A 1 1.974 -2.200 -2.309 1.00 23.41 O ATOM 0 H1 GLY A 1 0.756 0.243 1.030 1.00 20.35 H new ATOM 0 H2 GLY A 1 -0.475 -0.580 0.198 1.00 20.35 H new ATOM 0 H3 GLY A 1 0.800 -1.450 0.906 1.00 20.35 H new ATOM 0 HA2 GLY A 1 1.049 0.478 -1.310 1.00 41.25 H new ATOM 0 HA3 GLY A 1 2.365 -0.419 -0.579 1.00 41.25 H new ATOM 8 N LEU A 2 -0.233 -1.941 -1.956 1.00 4.14 N ATOM 9 CA LEU A 2 -0.614 -3.034 -2.842 1.00 74.44 C ATOM 10 C LEU A 2 -0.471 -2.625 -4.305 1.00 2.02 C ATOM 11 O LEU A 2 -1.182 -1.744 -4.786 1.00 35.24 O ATOM 12 CB LEU A 2 -2.055 -3.466 -2.561 1.00 24.41 C ATOM 13 CG LEU A 2 -2.527 -4.733 -3.275 1.00 20.42 C ATOM 14 CD1 LEU A 2 -1.555 -5.877 -3.032 1.00 24.24 C ATOM 15 CD2 LEU A 2 -3.927 -5.114 -2.815 1.00 63.20 C ATOM 0 H LEU A 2 -1.018 -1.465 -1.511 1.00 4.14 H new ATOM 0 HA LEU A 2 0.055 -3.873 -2.651 1.00 74.44 H new ATOM 0 HB2 LEU A 2 -2.165 -3.616 -1.487 1.00 24.41 H new ATOM 0 HB3 LEU A 2 -2.719 -2.648 -2.839 1.00 24.41 H new ATOM 0 HG LEU A 2 -2.559 -4.532 -4.346 1.00 20.42 H new ATOM 0 HD11 LEU A 2 -1.908 -6.770 -3.548 1.00 24.24 H new ATOM 0 HD12 LEU A 2 -0.570 -5.604 -3.411 1.00 24.24 H new ATOM 0 HD13 LEU A 2 -1.490 -6.078 -1.963 1.00 24.24 H new ATOM 0 HD21 LEU A 2 -4.247 -6.018 -3.333 1.00 63.20 H new ATOM 0 HD22 LEU A 2 -3.920 -5.295 -1.740 1.00 63.20 H new ATOM 0 HD23 LEU A 2 -4.618 -4.302 -3.042 1.00 63.20 H new ATOM 27 N ASN A 3 0.453 -3.272 -5.007 1.00 63.32 N ATOM 28 CA ASN A 3 0.689 -2.977 -6.416 1.00 1.43 C ATOM 29 C ASN A 3 -0.615 -3.022 -7.207 1.00 23.33 C ATOM 30 O ASN A 3 -0.822 -2.233 -8.128 1.00 2.45 O ATOM 31 CB ASN A 3 1.692 -3.970 -7.006 1.00 31.11 C ATOM 32 CG ASN A 3 3.086 -3.790 -6.438 1.00 25.30 C ATOM 33 OD1 ASN A 3 3.648 -2.695 -6.476 1.00 33.23 O ATOM 34 ND2 ASN A 3 3.653 -4.868 -5.908 1.00 72.20 N ATOM 0 H ASN A 3 1.051 -4.004 -4.624 1.00 63.32 H new ATOM 0 HA ASN A 3 1.101 -1.970 -6.487 1.00 1.43 H new ATOM 0 HB2 ASN A 3 1.351 -4.987 -6.810 1.00 31.11 H new ATOM 0 HB3 ASN A 3 1.725 -3.849 -8.089 1.00 31.11 H new ATOM 0 HD21 ASN A 3 4.591 -4.808 -5.511 1.00 72.20 H new ATOM 0 HD22 ASN A 3 3.151 -5.756 -5.898 1.00 72.20 H new ATOM 41 N ALA A 4 -1.491 -3.952 -6.840 1.00 64.11 N ATOM 42 CA ALA A 4 -2.775 -4.099 -7.513 1.00 71.32 C ATOM 43 C ALA A 4 -3.654 -2.873 -7.293 1.00 42.42 C ATOM 44 O ALA A 4 -4.271 -2.362 -8.229 1.00 45.03 O ATOM 45 CB ALA A 4 -3.485 -5.354 -7.026 1.00 52.25 C ATOM 0 H ALA A 4 -1.334 -4.615 -6.080 1.00 64.11 H new ATOM 0 HA ALA A 4 -2.588 -4.192 -8.583 1.00 71.32 H new ATOM 0 HB1 ALA A 4 -4.443 -5.452 -7.537 1.00 52.25 H new ATOM 0 HB2 ALA A 4 -2.869 -6.227 -7.240 1.00 52.25 H new ATOM 0 HB3 ALA A 4 -3.653 -5.283 -5.951 1.00 52.25 H new ATOM 51 N LEU A 5 -3.708 -2.404 -6.051 1.00 65.33 N ATOM 52 CA LEU A 5 -4.512 -1.237 -5.708 1.00 11.20 C ATOM 53 C LEU A 5 -4.003 0.007 -6.429 1.00 63.24 C ATOM 54 O LEU A 5 -4.788 0.822 -6.915 1.00 24.21 O ATOM 55 CB LEU A 5 -4.493 -1.007 -4.196 1.00 13.32 C ATOM 56 CG LEU A 5 -5.355 -1.955 -3.362 1.00 30.42 C ATOM 57 CD1 LEU A 5 -5.028 -1.813 -1.883 1.00 52.14 C ATOM 58 CD2 LEU A 5 -6.833 -1.692 -3.611 1.00 1.30 C ATOM 0 H LEU A 5 -3.204 -2.814 -5.265 1.00 65.33 H new ATOM 0 HA LEU A 5 -5.537 -1.426 -6.028 1.00 11.20 H new ATOM 0 HB2 LEU A 5 -3.462 -1.086 -3.850 1.00 13.32 H new ATOM 0 HB3 LEU A 5 -4.818 0.015 -4.000 1.00 13.32 H new ATOM 0 HG LEU A 5 -5.133 -2.978 -3.666 1.00 30.42 H new ATOM 0 HD11 LEU A 5 -5.651 -2.495 -1.305 1.00 52.14 H new ATOM 0 HD12 LEU A 5 -3.978 -2.053 -1.718 1.00 52.14 H new ATOM 0 HD13 LEU A 5 -5.220 -0.788 -1.565 1.00 52.14 H new ATOM 0 HD21 LEU A 5 -7.431 -2.376 -3.009 1.00 1.30 H new ATOM 0 HD22 LEU A 5 -7.071 -0.664 -3.336 1.00 1.30 H new ATOM 0 HD23 LEU A 5 -7.057 -1.847 -4.666 1.00 1.30 H new ATOM 70 N LYS A 6 -2.683 0.146 -6.498 1.00 71.31 N ATOM 71 CA LYS A 6 -2.067 1.288 -7.163 1.00 60.43 C ATOM 72 C LYS A 6 -2.150 1.144 -8.680 1.00 15.14 C ATOM 73 O LYS A 6 -2.153 2.136 -9.408 1.00 55.44 O ATOM 74 CB LYS A 6 -0.605 1.427 -6.733 1.00 61.33 C ATOM 75 CG LYS A 6 -0.414 1.457 -5.227 1.00 13.33 C ATOM 76 CD LYS A 6 -1.234 2.563 -4.583 1.00 71.12 C ATOM 77 CE LYS A 6 -0.825 3.933 -5.100 1.00 43.53 C ATOM 78 NZ LYS A 6 -1.741 4.419 -6.169 1.00 44.33 N ATOM 0 H LYS A 6 -2.019 -0.519 -6.101 1.00 71.31 H new ATOM 0 HA LYS A 6 -2.613 2.185 -6.870 1.00 60.43 H new ATOM 0 HB2 LYS A 6 -0.033 0.597 -7.147 1.00 61.33 H new ATOM 0 HB3 LYS A 6 -0.195 2.342 -7.161 1.00 61.33 H new ATOM 0 HG2 LYS A 6 -0.703 0.495 -4.803 1.00 13.33 H new ATOM 0 HG3 LYS A 6 0.641 1.603 -4.996 1.00 13.33 H new ATOM 0 HD2 LYS A 6 -2.292 2.398 -4.785 1.00 71.12 H new ATOM 0 HD3 LYS A 6 -1.107 2.529 -3.501 1.00 71.12 H new ATOM 0 HE2 LYS A 6 -0.819 4.646 -4.275 1.00 43.53 H new ATOM 0 HE3 LYS A 6 0.193 3.886 -5.488 1.00 43.53 H new ATOM 0 HZ1 LYS A 6 -1.691 5.456 -6.224 1.00 44.33 H new ATOM 0 HZ2 LYS A 6 -1.457 4.010 -7.082 1.00 44.33 H new ATOM 0 HZ3 LYS A 6 -2.716 4.130 -5.949 1.00 44.33 H new ATOM 92 N LYS A 7 -2.220 -0.097 -9.149 1.00 24.01 N ATOM 93 CA LYS A 7 -2.306 -0.371 -10.578 1.00 72.33 C ATOM 94 C LYS A 7 -3.735 -0.193 -11.081 1.00 33.31 C ATOM 95 O LYS A 7 -3.958 0.135 -12.246 1.00 62.45 O ATOM 96 CB LYS A 7 -1.823 -1.792 -10.876 1.00 61.50 C ATOM 97 CG LYS A 7 -0.325 -1.890 -11.107 1.00 2.33 C ATOM 98 CD LYS A 7 0.053 -3.204 -11.770 1.00 2.34 C ATOM 99 CE LYS A 7 1.548 -3.469 -11.670 1.00 14.34 C ATOM 100 NZ LYS A 7 2.334 -2.540 -12.528 1.00 63.51 N ATOM 0 H LYS A 7 -2.219 -0.929 -8.560 1.00 24.01 H new ATOM 0 HA LYS A 7 -1.665 0.341 -11.098 1.00 72.33 H new ATOM 0 HB2 LYS A 7 -2.097 -2.442 -10.045 1.00 61.50 H new ATOM 0 HB3 LYS A 7 -2.343 -2.166 -11.758 1.00 61.50 H new ATOM 0 HG2 LYS A 7 0.003 -1.059 -11.732 1.00 2.33 H new ATOM 0 HG3 LYS A 7 0.198 -1.798 -10.155 1.00 2.33 H new ATOM 0 HD2 LYS A 7 -0.495 -4.021 -11.300 1.00 2.34 H new ATOM 0 HD3 LYS A 7 -0.245 -3.183 -12.818 1.00 2.34 H new ATOM 0 HE2 LYS A 7 1.867 -3.363 -10.633 1.00 14.34 H new ATOM 0 HE3 LYS A 7 1.755 -4.498 -11.964 1.00 14.34 H new ATOM 0 HZ1 LYS A 7 3.348 -2.753 -12.432 1.00 63.51 H new ATOM 0 HZ2 LYS A 7 2.048 -2.658 -13.521 1.00 63.51 H new ATOM 0 HZ3 LYS A 7 2.156 -1.559 -12.231 1.00 63.51 H new ATOM 114 N VAL A 8 -4.701 -0.410 -10.194 1.00 32.13 N ATOM 115 CA VAL A 8 -6.109 -0.271 -10.547 1.00 0.01 C ATOM 116 C VAL A 8 -6.633 1.113 -10.181 1.00 51.10 C ATOM 117 O VAL A 8 -7.604 1.595 -10.765 1.00 11.34 O ATOM 118 CB VAL A 8 -6.972 -1.337 -9.845 1.00 44.31 C ATOM 119 CG1 VAL A 8 -6.501 -2.734 -10.217 1.00 30.51 C ATOM 120 CG2 VAL A 8 -6.941 -1.138 -8.337 1.00 64.22 C ATOM 0 H VAL A 8 -4.534 -0.683 -9.225 1.00 32.13 H new ATOM 0 HA VAL A 8 -6.180 -0.410 -11.626 1.00 0.01 H new ATOM 0 HB VAL A 8 -8.003 -1.226 -10.182 1.00 44.31 H new ATOM 0 HG11 VAL A 8 -7.122 -3.474 -9.712 1.00 30.51 H new ATOM 0 HG12 VAL A 8 -6.580 -2.869 -11.296 1.00 30.51 H new ATOM 0 HG13 VAL A 8 -5.463 -2.862 -9.910 1.00 30.51 H new ATOM 0 HG21 VAL A 8 -7.556 -1.899 -7.857 1.00 64.22 H new ATOM 0 HG22 VAL A 8 -5.915 -1.222 -7.980 1.00 64.22 H new ATOM 0 HG23 VAL A 8 -7.330 -0.150 -8.092 1.00 64.22 H new ATOM 130 N PHE A 9 -5.984 1.748 -9.211 1.00 43.31 N ATOM 131 CA PHE A 9 -6.384 3.078 -8.766 1.00 74.02 C ATOM 132 C PHE A 9 -6.329 4.077 -9.918 1.00 64.35 C ATOM 133 O PHE A 9 -7.298 4.787 -10.184 1.00 62.04 O ATOM 134 CB PHE A 9 -5.483 3.550 -7.623 1.00 61.34 C ATOM 135 CG PHE A 9 -5.705 4.984 -7.237 1.00 55.14 C ATOM 136 CD1 PHE A 9 -5.015 6.002 -7.875 1.00 43.00 C ATOM 137 CD2 PHE A 9 -6.606 5.315 -6.237 1.00 62.44 C ATOM 138 CE1 PHE A 9 -5.217 7.323 -7.521 1.00 71.41 C ATOM 139 CE2 PHE A 9 -6.813 6.634 -5.879 1.00 63.55 C ATOM 140 CZ PHE A 9 -6.118 7.639 -6.523 1.00 70.10 C ATOM 0 H PHE A 9 -5.178 1.363 -8.718 1.00 43.31 H new ATOM 0 HA PHE A 9 -7.412 3.019 -8.408 1.00 74.02 H new ATOM 0 HB2 PHE A 9 -5.653 2.917 -6.752 1.00 61.34 H new ATOM 0 HB3 PHE A 9 -4.441 3.418 -7.914 1.00 61.34 H new ATOM 0 HD1 PHE A 9 -4.311 5.761 -8.658 1.00 43.00 H new ATOM 0 HD2 PHE A 9 -7.153 4.533 -5.731 1.00 62.44 H new ATOM 0 HE1 PHE A 9 -4.671 8.107 -8.024 1.00 71.41 H new ATOM 0 HE2 PHE A 9 -7.517 6.878 -5.097 1.00 63.55 H new ATOM 0 HZ PHE A 9 -6.279 8.671 -6.247 1.00 70.10 H new ATOM 150 N GLN A 10 -5.187 4.125 -10.597 1.00 70.44 N ATOM 151 CA GLN A 10 -5.004 5.037 -11.720 1.00 72.10 C ATOM 152 C GLN A 10 -6.138 4.892 -12.729 1.00 52.24 C ATOM 153 O GLN A 10 -6.878 5.836 -13.008 1.00 34.12 O ATOM 154 CB GLN A 10 -3.661 4.776 -12.403 1.00 62.54 C ATOM 155 CG GLN A 10 -2.574 5.761 -12.006 1.00 21.15 C ATOM 156 CD GLN A 10 -1.264 5.506 -12.724 1.00 25.10 C ATOM 157 OE1 GLN A 10 -1.109 5.846 -13.897 1.00 72.24 O ATOM 158 NE2 GLN A 10 -0.310 4.905 -12.022 1.00 33.43 N ATOM 0 H GLN A 10 -4.375 3.543 -10.389 1.00 70.44 H new ATOM 0 HA GLN A 10 -5.014 6.056 -11.333 1.00 72.10 H new ATOM 0 HB2 GLN A 10 -3.330 3.766 -12.161 1.00 62.54 H new ATOM 0 HB3 GLN A 10 -3.799 4.816 -13.484 1.00 62.54 H new ATOM 0 HG2 GLN A 10 -2.911 6.775 -12.223 1.00 21.15 H new ATOM 0 HG3 GLN A 10 -2.411 5.702 -10.930 1.00 21.15 H new ATOM 0 HE21 GLN A 10 -0.481 4.640 -11.052 1.00 33.43 H new ATOM 0 HE22 GLN A 10 0.593 4.709 -12.453 1.00 33.43 H new ATOM 167 N PRO A 11 -6.279 3.683 -13.292 1.00 75.12 N ATOM 168 CA PRO A 11 -7.322 3.386 -14.280 1.00 5.14 C ATOM 169 C PRO A 11 -8.716 3.371 -13.664 1.00 33.45 C ATOM 170 O PRO A 11 -8.883 3.650 -12.476 1.00 35.10 O ATOM 171 CB PRO A 11 -6.945 1.991 -14.785 1.00 5.23 C ATOM 172 CG PRO A 11 -6.171 1.380 -13.668 1.00 4.20 C ATOM 173 CD PRO A 11 -5.433 2.512 -13.007 1.00 51.05 C ATOM 0 HA PRO A 11 -7.367 4.141 -15.065 1.00 5.14 H new ATOM 0 HB2 PRO A 11 -7.832 1.402 -15.021 1.00 5.23 H new ATOM 0 HB3 PRO A 11 -6.348 2.047 -15.696 1.00 5.23 H new ATOM 0 HG2 PRO A 11 -6.834 0.881 -12.961 1.00 4.20 H new ATOM 0 HG3 PRO A 11 -5.477 0.627 -14.041 1.00 4.20 H new ATOM 0 HD2 PRO A 11 -5.322 2.348 -11.935 1.00 51.05 H new ATOM 0 HD3 PRO A 11 -4.430 2.631 -13.417 1.00 51.05 H new ATOM 181 N ILE A 12 -9.714 3.042 -14.477 1.00 41.25 N ATOM 182 CA ILE A 12 -11.094 2.989 -14.011 1.00 2.01 C ATOM 183 C ILE A 12 -11.407 1.640 -13.374 1.00 20.54 C ATOM 184 O ILE A 12 -12.533 1.391 -12.943 1.00 34.33 O ATOM 185 CB ILE A 12 -12.087 3.244 -15.160 1.00 42.22 C ATOM 186 CG1 ILE A 12 -11.831 2.268 -16.310 1.00 51.24 C ATOM 187 CG2 ILE A 12 -11.978 4.682 -15.644 1.00 53.35 C ATOM 188 CD1 ILE A 12 -13.058 1.989 -17.150 1.00 61.11 C ATOM 0 H ILE A 12 -9.593 2.808 -15.462 1.00 41.25 H new ATOM 0 HA ILE A 12 -11.205 3.776 -13.265 1.00 2.01 H new ATOM 0 HB ILE A 12 -13.099 3.082 -14.789 1.00 42.22 H new ATOM 0 HG12 ILE A 12 -11.046 2.671 -16.950 1.00 51.24 H new ATOM 0 HG13 ILE A 12 -11.458 1.328 -15.902 1.00 51.24 H new ATOM 0 HG21 ILE A 12 -12.686 4.847 -16.456 1.00 53.35 H new ATOM 0 HG22 ILE A 12 -12.204 5.361 -14.822 1.00 53.35 H new ATOM 0 HG23 ILE A 12 -10.966 4.870 -16.001 1.00 53.35 H new ATOM 0 HD11 ILE A 12 -12.803 1.290 -17.946 1.00 61.11 H new ATOM 0 HD12 ILE A 12 -13.838 1.556 -16.523 1.00 61.11 H new ATOM 0 HD13 ILE A 12 -13.419 2.920 -17.587 1.00 61.11 H new ATOM 200 N HIS A 13 -10.402 0.771 -13.315 1.00 51.24 N ATOM 201 CA HIS A 13 -10.569 -0.553 -12.728 1.00 34.31 C ATOM 202 C HIS A 13 -11.140 -0.453 -11.316 1.00 62.53 C ATOM 203 O HIS A 13 -11.970 -1.268 -10.914 1.00 3.11 O ATOM 204 CB HIS A 13 -9.232 -1.294 -12.699 1.00 31.11 C ATOM 205 CG HIS A 13 -8.902 -1.985 -13.986 1.00 33.30 C ATOM 206 ND1 HIS A 13 -9.376 -3.239 -14.310 1.00 32.23 N ATOM 207 CD2 HIS A 13 -8.142 -1.590 -15.034 1.00 11.03 C ATOM 208 CE1 HIS A 13 -8.920 -3.586 -15.500 1.00 52.11 C ATOM 209 NE2 HIS A 13 -8.169 -2.602 -15.961 1.00 71.23 N ATOM 0 H HIS A 13 -9.464 0.961 -13.667 1.00 51.24 H new ATOM 0 HA HIS A 13 -11.272 -1.112 -13.346 1.00 34.31 H new ATOM 0 HB2 HIS A 13 -8.438 -0.585 -12.463 1.00 31.11 H new ATOM 0 HB3 HIS A 13 -9.251 -2.030 -11.895 1.00 31.11 H new ATOM 0 HD2 HIS A 13 -7.613 -0.653 -15.124 1.00 11.03 H new ATOM 0 HE1 HIS A 13 -9.126 -4.516 -16.009 1.00 52.11 H new ATOM 0 HE2 HIS A 13 -7.687 -2.595 -16.860 1.00 71.23 H new ATOM 217 N GLU A 14 -10.688 0.550 -10.570 1.00 61.31 N ATOM 218 CA GLU A 14 -11.153 0.754 -9.203 1.00 61.32 C ATOM 219 C GLU A 14 -12.643 1.084 -9.179 1.00 24.42 C ATOM 220 O GLU A 14 -13.377 0.623 -8.305 1.00 42.40 O ATOM 221 CB GLU A 14 -10.359 1.878 -8.533 1.00 74.54 C ATOM 222 CG GLU A 14 -10.271 3.143 -9.370 1.00 61.43 C ATOM 223 CD GLU A 14 -9.648 4.300 -8.614 1.00 63.12 C ATOM 224 OE1 GLU A 14 -9.202 4.089 -7.467 1.00 61.42 O ATOM 225 OE2 GLU A 14 -9.606 5.417 -9.171 1.00 1.34 O ATOM 0 H GLU A 14 -10.001 1.233 -10.889 1.00 61.31 H new ATOM 0 HA GLU A 14 -10.995 -0.172 -8.650 1.00 61.32 H new ATOM 0 HB2 GLU A 14 -10.822 2.117 -7.575 1.00 74.54 H new ATOM 0 HB3 GLU A 14 -9.351 1.522 -8.320 1.00 74.54 H new ATOM 0 HG2 GLU A 14 -9.684 2.941 -10.266 1.00 61.43 H new ATOM 0 HG3 GLU A 14 -11.270 3.426 -9.701 1.00 61.43 H new ATOM 232 N ALA A 15 -13.081 1.885 -10.144 1.00 71.44 N ATOM 233 CA ALA A 15 -14.482 2.275 -10.235 1.00 54.43 C ATOM 234 C ALA A 15 -15.369 1.072 -10.538 1.00 14.44 C ATOM 235 O ALA A 15 -16.348 0.819 -9.835 1.00 31.14 O ATOM 236 CB ALA A 15 -14.663 3.348 -11.299 1.00 73.24 C ATOM 0 H ALA A 15 -12.486 2.277 -10.874 1.00 71.44 H new ATOM 0 HA ALA A 15 -14.784 2.681 -9.270 1.00 54.43 H new ATOM 0 HB1 ALA A 15 -15.714 3.630 -11.356 1.00 73.24 H new ATOM 0 HB2 ALA A 15 -14.066 4.222 -11.039 1.00 73.24 H new ATOM 0 HB3 ALA A 15 -14.338 2.961 -12.265 1.00 73.24 H new ATOM 242 N ILE A 16 -15.021 0.336 -11.587 1.00 74.41 N ATOM 243 CA ILE A 16 -15.786 -0.841 -11.981 1.00 54.24 C ATOM 244 C ILE A 16 -15.876 -1.846 -10.839 1.00 33.44 C ATOM 245 O ILE A 16 -16.963 -2.299 -10.479 1.00 73.42 O ATOM 246 CB ILE A 16 -15.165 -1.531 -13.210 1.00 3.11 C ATOM 247 CG1 ILE A 16 -15.494 -0.749 -14.483 1.00 15.42 C ATOM 248 CG2 ILE A 16 -15.661 -2.965 -13.319 1.00 40.14 C ATOM 249 CD1 ILE A 16 -14.658 0.499 -14.659 1.00 1.31 C ATOM 0 H ILE A 16 -14.215 0.533 -12.180 1.00 74.41 H new ATOM 0 HA ILE A 16 -16.788 -0.495 -12.237 1.00 54.24 H new ATOM 0 HB ILE A 16 -14.082 -1.550 -13.089 1.00 3.11 H new ATOM 0 HG12 ILE A 16 -15.349 -1.398 -15.346 1.00 15.42 H new ATOM 0 HG13 ILE A 16 -16.548 -0.471 -14.467 1.00 15.42 H new ATOM 0 HG21 ILE A 16 -15.213 -3.439 -14.192 1.00 40.14 H new ATOM 0 HG22 ILE A 16 -15.379 -3.517 -12.422 1.00 40.14 H new ATOM 0 HG23 ILE A 16 -16.746 -2.968 -13.421 1.00 40.14 H new ATOM 0 HD11 ILE A 16 -14.946 1.002 -15.582 1.00 1.31 H new ATOM 0 HD12 ILE A 16 -14.821 1.168 -13.814 1.00 1.31 H new ATOM 0 HD13 ILE A 16 -13.604 0.227 -14.708 1.00 1.31 H new ATOM 261 N LYS A 17 -14.726 -2.191 -10.269 1.00 53.12 N ATOM 262 CA LYS A 17 -14.673 -3.141 -9.164 1.00 54.32 C ATOM 263 C LYS A 17 -15.405 -2.595 -7.942 1.00 72.02 C ATOM 264 O LYS A 17 -15.998 -3.351 -7.172 1.00 32.52 O ATOM 265 CB LYS A 17 -13.220 -3.454 -8.803 1.00 64.33 C ATOM 266 CG LYS A 17 -13.072 -4.285 -7.540 1.00 70.03 C ATOM 267 CD LYS A 17 -12.622 -3.436 -6.364 1.00 11.54 C ATOM 268 CE LYS A 17 -11.225 -3.819 -5.902 1.00 5.24 C ATOM 269 NZ LYS A 17 -10.992 -3.453 -4.477 1.00 25.20 N ATOM 0 H LYS A 17 -13.817 -1.826 -10.555 1.00 53.12 H new ATOM 0 HA LYS A 17 -15.168 -4.059 -9.482 1.00 54.32 H new ATOM 0 HB2 LYS A 17 -12.754 -3.985 -9.634 1.00 64.33 H new ATOM 0 HB3 LYS A 17 -12.676 -2.518 -8.678 1.00 64.33 H new ATOM 0 HG2 LYS A 17 -14.023 -4.761 -7.303 1.00 70.03 H new ATOM 0 HG3 LYS A 17 -12.350 -5.083 -7.711 1.00 70.03 H new ATOM 0 HD2 LYS A 17 -12.637 -2.384 -6.647 1.00 11.54 H new ATOM 0 HD3 LYS A 17 -13.324 -3.554 -5.539 1.00 11.54 H new ATOM 0 HE2 LYS A 17 -11.082 -4.892 -6.029 1.00 5.24 H new ATOM 0 HE3 LYS A 17 -10.486 -3.322 -6.530 1.00 5.24 H new ATOM 0 HZ1 LYS A 17 -10.029 -3.730 -4.200 1.00 25.20 H new ATOM 0 HZ2 LYS A 17 -11.104 -2.426 -4.360 1.00 25.20 H new ATOM 0 HZ3 LYS A 17 -11.681 -3.947 -3.875 1.00 25.20 H new ATOM 283 N LEU A 18 -15.361 -1.278 -7.771 1.00 30.40 N ATOM 284 CA LEU A 18 -16.022 -0.631 -6.643 1.00 4.01 C ATOM 285 C LEU A 18 -17.530 -0.854 -6.694 1.00 24.45 C ATOM 286 O LEU A 18 -18.122 -1.371 -5.746 1.00 15.11 O ATOM 287 CB LEU A 18 -15.716 0.868 -6.640 1.00 35.04 C ATOM 288 CG LEU A 18 -16.482 1.706 -5.615 1.00 44.51 C ATOM 289 CD1 LEU A 18 -17.832 2.128 -6.172 1.00 53.34 C ATOM 290 CD2 LEU A 18 -16.656 0.933 -4.316 1.00 75.35 C ATOM 0 H LEU A 18 -14.875 -0.638 -8.399 1.00 30.40 H new ATOM 0 HA LEU A 18 -15.639 -1.076 -5.725 1.00 4.01 H new ATOM 0 HB2 LEU A 18 -14.649 1.001 -6.464 1.00 35.04 H new ATOM 0 HB3 LEU A 18 -15.926 1.264 -7.634 1.00 35.04 H new ATOM 0 HG LEU A 18 -15.903 2.605 -5.404 1.00 44.51 H new ATOM 0 HD11 LEU A 18 -18.362 2.723 -5.429 1.00 53.34 H new ATOM 0 HD12 LEU A 18 -17.684 2.722 -7.074 1.00 53.34 H new ATOM 0 HD13 LEU A 18 -18.419 1.242 -6.413 1.00 53.34 H new ATOM 0 HD21 LEU A 18 -17.203 1.545 -3.599 1.00 75.35 H new ATOM 0 HD22 LEU A 18 -17.213 0.016 -4.510 1.00 75.35 H new ATOM 0 HD23 LEU A 18 -15.677 0.683 -3.907 1.00 75.35 H new ATOM 302 N ILE A 19 -18.143 -0.464 -7.805 1.00 73.15 N ATOM 303 CA ILE A 19 -19.581 -0.625 -7.981 1.00 14.05 C ATOM 304 C ILE A 19 -19.959 -2.097 -8.105 1.00 63.21 C ATOM 305 O ILE A 19 -20.930 -2.552 -7.503 1.00 72.42 O ATOM 306 CB ILE A 19 -20.085 0.129 -9.225 1.00 41.52 C ATOM 307 CG1 ILE A 19 -19.758 1.620 -9.112 1.00 34.02 C ATOM 308 CG2 ILE A 19 -21.582 -0.079 -9.401 1.00 43.51 C ATOM 309 CD1 ILE A 19 -20.472 2.310 -7.970 1.00 62.31 C ATOM 0 H ILE A 19 -17.667 -0.034 -8.598 1.00 73.15 H new ATOM 0 HA ILE A 19 -20.055 -0.204 -7.095 1.00 14.05 H new ATOM 0 HB ILE A 19 -19.577 -0.270 -10.103 1.00 41.52 H new ATOM 0 HG12 ILE A 19 -18.682 1.739 -8.982 1.00 34.02 H new ATOM 0 HG13 ILE A 19 -20.023 2.114 -10.047 1.00 34.02 H new ATOM 0 HG21 ILE A 19 -21.923 0.460 -10.285 1.00 43.51 H new ATOM 0 HG22 ILE A 19 -21.790 -1.142 -9.522 1.00 43.51 H new ATOM 0 HG23 ILE A 19 -22.107 0.295 -8.522 1.00 43.51 H new ATOM 0 HD11 ILE A 19 -20.193 3.364 -7.950 1.00 62.31 H new ATOM 0 HD12 ILE A 19 -21.550 2.222 -8.109 1.00 62.31 H new ATOM 0 HD13 ILE A 19 -20.188 1.842 -7.027 1.00 62.31 H new ATOM 321 N ASN A 20 -19.182 -2.837 -8.889 1.00 62.25 N ATOM 322 CA ASN A 20 -19.434 -4.259 -9.092 1.00 65.42 C ATOM 323 C ASN A 20 -19.496 -4.996 -7.758 1.00 23.41 C ATOM 324 O ASN A 20 -20.365 -5.840 -7.543 1.00 54.50 O ATOM 325 CB ASN A 20 -18.344 -4.871 -9.975 1.00 44.30 C ATOM 326 CG ASN A 20 -18.295 -6.383 -9.870 1.00 1.23 C ATOM 327 OD1 ASN A 20 -19.325 -7.054 -9.936 1.00 65.35 O ATOM 328 ND2 ASN A 20 -17.094 -6.926 -9.704 1.00 14.30 N ATOM 0 H ASN A 20 -18.373 -2.476 -9.394 1.00 62.25 H new ATOM 0 HA ASN A 20 -20.398 -4.364 -9.591 1.00 65.42 H new ATOM 0 HB2 ASN A 20 -18.519 -4.587 -11.013 1.00 44.30 H new ATOM 0 HB3 ASN A 20 -17.376 -4.458 -9.691 1.00 44.30 H new ATOM 0 HD21 ASN A 20 -16.998 -7.938 -9.626 1.00 14.30 H new ATOM 0 HD22 ASN A 20 -16.267 -6.330 -9.655 1.00 14.30 H new ATOM 335 N ASN A 21 -18.567 -4.671 -6.865 1.00 22.24 N ATOM 336 CA ASN A 21 -18.516 -5.302 -5.551 1.00 22.23 C ATOM 337 C ASN A 21 -19.499 -4.640 -4.591 1.00 12.24 C ATOM 338 O ASN A 21 -19.996 -5.273 -3.658 1.00 65.03 O ATOM 339 CB ASN A 21 -17.098 -5.226 -4.980 1.00 13.31 C ATOM 340 CG ASN A 21 -16.167 -6.246 -5.606 1.00 32.02 C ATOM 341 OD1 ASN A 21 -16.133 -6.280 -6.933 1.00 74.21 O flip ATOM 342 ND2 ASN A 21 -15.486 -6.994 -4.904 1.00 33.21 N flip ATOM 0 H ASN A 21 -17.840 -3.975 -7.027 1.00 22.24 H new ATOM 0 HA ASN A 21 -18.798 -6.348 -5.667 1.00 22.23 H new ATOM 0 HB2 ASN A 21 -16.697 -4.225 -5.142 1.00 13.31 H new ATOM 0 HB3 ASN A 21 -17.134 -5.385 -3.902 1.00 13.31 H new ATOM 0 HD21 ASN A 21 -15.544 -6.933 -3.888 1.00 33.21 H new ATOM 0 HD22 ASN A 21 -14.864 -7.675 -5.339 1.00 33.21 H new ATOM 349 N HIS A 22 -19.777 -3.361 -4.825 1.00 62.14 N ATOM 350 CA HIS A 22 -20.702 -2.612 -3.982 1.00 71.43 C ATOM 351 C HIS A 22 -22.133 -3.106 -4.174 1.00 22.41 C ATOM 352 O HIS A 22 -22.898 -3.212 -3.215 1.00 42.11 O ATOM 353 CB HIS A 22 -20.619 -1.119 -4.299 1.00 11.12 C ATOM 354 CG HIS A 22 -21.727 -0.315 -3.690 1.00 63.22 C ATOM 355 ND1 HIS A 22 -23.016 -0.155 -4.070 1.00 43.53 N flip ATOM 356 CD2 HIS A 22 -21.567 0.445 -2.551 1.00 11.12 C flip ATOM 357 CE1 HIS A 22 -23.606 0.690 -3.162 1.00 11.44 C flip ATOM 358 NE2 HIS A 22 -22.710 1.037 -2.256 1.00 62.10 N flip ATOM 0 H HIS A 22 -19.375 -2.822 -5.592 1.00 62.14 H new ATOM 0 HA HIS A 22 -20.417 -2.771 -2.942 1.00 71.43 H new ATOM 0 HB2 HIS A 22 -19.663 -0.733 -3.944 1.00 11.12 H new ATOM 0 HB3 HIS A 22 -20.635 -0.984 -5.380 1.00 11.12 H new ATOM 0 HD2 HIS A 22 -20.650 0.541 -1.988 1.00 11.12 H new ATOM 0 HE1 HIS A 22 -24.635 1.017 -3.185 1.00 11.44 H new ATOM 0 HE2 HIS A 22 -22.873 1.657 -1.463 1.00 62.10 H new ATOM 366 N VAL A 23 -22.488 -3.407 -5.419 1.00 73.10 N ATOM 367 CA VAL A 23 -23.827 -3.890 -5.736 1.00 62.15 C ATOM 368 C VAL A 23 -24.183 -5.113 -4.899 1.00 1.15 C ATOM 369 O VAL A 23 -25.353 -5.356 -4.604 1.00 41.23 O ATOM 370 CB VAL A 23 -23.955 -4.249 -7.229 1.00 23.12 C ATOM 371 CG1 VAL A 23 -25.319 -4.856 -7.517 1.00 54.32 C ATOM 372 CG2 VAL A 23 -23.714 -3.021 -8.094 1.00 71.42 C ATOM 0 H VAL A 23 -21.867 -3.325 -6.224 1.00 73.10 H new ATOM 0 HA VAL A 23 -24.519 -3.080 -5.503 1.00 62.15 H new ATOM 0 HB VAL A 23 -23.195 -4.992 -7.473 1.00 23.12 H new ATOM 0 HG11 VAL A 23 -25.391 -5.103 -8.576 1.00 54.32 H new ATOM 0 HG12 VAL A 23 -25.447 -5.761 -6.924 1.00 54.32 H new ATOM 0 HG13 VAL A 23 -26.098 -4.139 -7.258 1.00 54.32 H new ATOM 0 HG21 VAL A 23 -23.808 -3.292 -9.145 1.00 71.42 H new ATOM 0 HG22 VAL A 23 -24.449 -2.254 -7.850 1.00 71.42 H new ATOM 0 HG23 VAL A 23 -22.712 -2.635 -7.907 1.00 71.42 H new ATOM 382 N GLN A 24 -23.166 -5.879 -4.517 1.00 42.23 N ATOM 383 CA GLN A 24 -23.372 -7.077 -3.713 1.00 32.32 C ATOM 384 C GLN A 24 -22.059 -7.558 -3.105 1.00 45.12 C ATOM 385 O GLN A 24 -21.924 -7.649 -1.884 1.00 64.14 O ATOM 386 CB GLN A 24 -23.991 -8.188 -4.564 1.00 2.14 C ATOM 387 CG GLN A 24 -22.979 -8.938 -5.414 1.00 64.20 C ATOM 388 CD GLN A 24 -22.096 -8.010 -6.225 1.00 25.32 C ATOM 389 OE1 GLN A 24 -20.799 -8.024 -5.936 1.00 43.12 O flip ATOM 390 NE2 GLN A 24 -22.573 -7.289 -7.101 1.00 15.21 N flip ATOM 0 H GLN A 24 -22.191 -5.691 -4.752 1.00 42.23 H new ATOM 0 HA GLN A 24 -24.056 -6.826 -2.902 1.00 32.32 H new ATOM 0 HB2 GLN A 24 -24.499 -8.896 -3.909 1.00 2.14 H new ATOM 0 HB3 GLN A 24 -24.750 -7.755 -5.215 1.00 2.14 H new ATOM 0 HG2 GLN A 24 -22.354 -9.555 -4.768 1.00 64.20 H new ATOM 0 HG3 GLN A 24 -23.506 -9.613 -6.088 1.00 64.20 H new ATOM 0 HE21 GLN A 24 -23.575 -7.311 -7.290 1.00 15.21 H new ATOM 0 HE22 GLN A 24 -21.966 -6.670 -7.638 1.00 15.21 H new TER 399 GLN A 24