USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=1 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= -0.0742 X(o=-0.074,f=-0.062) USER MOD Single : A 6 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.08) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.0816 X(o=-0.082,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.0115 X(o=-0.011,f=-0.25) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.319 K(o=-0.32,f=-1.1) USER MOD Single : A 21 ASN : amide:sc= -0.135 X(o=-0.13,f=-0.55) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.243 X(o=-0.24,f=-0.027) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.180 0.984 -0.093 1.00 42.12 N ATOM 2 CA GLY A 1 2.775 0.906 -1.415 1.00 32.03 C ATOM 3 C GLY A 1 2.412 -0.375 -2.139 1.00 31.20 C ATOM 4 O GLY A 1 3.278 -1.046 -2.702 1.00 42.54 O ATOM 0 H1 GLY A 1 2.458 1.878 0.361 1.00 42.12 H new ATOM 0 H2 GLY A 1 1.144 0.945 -0.176 1.00 42.12 H new ATOM 0 H3 GLY A 1 2.511 0.185 0.484 1.00 42.12 H new ATOM 0 HA2 GLY A 1 2.448 1.760 -2.008 1.00 32.03 H new ATOM 0 HA3 GLY A 1 3.859 0.975 -1.327 1.00 32.03 H new ATOM 8 N LEU A 2 1.129 -0.718 -2.124 1.00 33.44 N ATOM 9 CA LEU A 2 0.653 -1.930 -2.783 1.00 13.42 C ATOM 10 C LEU A 2 0.608 -1.744 -4.296 1.00 71.22 C ATOM 11 O LEU A 2 -0.170 -0.941 -4.810 1.00 64.21 O ATOM 12 CB LEU A 2 -0.736 -2.305 -2.262 1.00 62.12 C ATOM 13 CG LEU A 2 -1.303 -3.634 -2.763 1.00 15.14 C ATOM 14 CD1 LEU A 2 -0.311 -4.761 -2.526 1.00 64.31 C ATOM 15 CD2 LEU A 2 -2.630 -3.937 -2.082 1.00 30.35 C ATOM 0 H LEU A 2 0.399 -0.174 -1.663 1.00 33.44 H new ATOM 0 HA LEU A 2 1.350 -2.737 -2.555 1.00 13.42 H new ATOM 0 HB2 LEU A 2 -0.698 -2.336 -1.173 1.00 62.12 H new ATOM 0 HB3 LEU A 2 -1.431 -1.511 -2.534 1.00 62.12 H new ATOM 0 HG LEU A 2 -1.478 -3.552 -3.836 1.00 15.14 H new ATOM 0 HD11 LEU A 2 -0.732 -5.699 -2.889 1.00 64.31 H new ATOM 0 HD12 LEU A 2 0.615 -4.549 -3.060 1.00 64.31 H new ATOM 0 HD13 LEU A 2 -0.104 -4.845 -1.459 1.00 64.31 H new ATOM 0 HD21 LEU A 2 -3.019 -4.886 -2.450 1.00 30.35 H new ATOM 0 HD22 LEU A 2 -2.480 -4.000 -1.004 1.00 30.35 H new ATOM 0 HD23 LEU A 2 -3.342 -3.142 -2.303 1.00 30.35 H new ATOM 27 N ASN A 3 1.446 -2.494 -5.004 1.00 70.32 N ATOM 28 CA ASN A 3 1.501 -2.414 -6.459 1.00 52.23 C ATOM 29 C ASN A 3 0.110 -2.576 -7.066 1.00 24.21 C ATOM 30 O ASN A 3 -0.222 -1.935 -8.062 1.00 12.30 O ATOM 31 CB ASN A 3 2.440 -3.486 -7.015 1.00 44.12 C ATOM 32 CG ASN A 3 3.845 -3.370 -6.455 1.00 70.32 C ATOM 33 OD1 ASN A 3 4.375 -4.319 -5.877 1.00 71.54 O ATOM 34 ND2 ASN A 3 4.455 -2.203 -6.624 1.00 50.14 N ATOM 0 H ASN A 3 2.096 -3.164 -4.594 1.00 70.32 H new ATOM 0 HA ASN A 3 1.884 -1.430 -6.729 1.00 52.23 H new ATOM 0 HB2 ASN A 3 2.039 -4.473 -6.782 1.00 44.12 H new ATOM 0 HB3 ASN A 3 2.477 -3.405 -8.101 1.00 44.12 H new ATOM 0 HD21 ASN A 3 5.401 -2.066 -6.268 1.00 50.14 H new ATOM 0 HD22 ASN A 3 3.978 -1.444 -7.109 1.00 50.14 H new ATOM 41 N ALA A 4 -0.698 -3.438 -6.457 1.00 64.24 N ATOM 42 CA ALA A 4 -2.053 -3.683 -6.935 1.00 63.24 C ATOM 43 C ALA A 4 -2.914 -2.431 -6.809 1.00 31.31 C ATOM 44 O ALA A 4 -3.618 -2.052 -7.746 1.00 62.11 O ATOM 45 CB ALA A 4 -2.681 -4.838 -6.170 1.00 74.44 C ATOM 0 H ALA A 4 -0.438 -3.978 -5.632 1.00 64.24 H new ATOM 0 HA ALA A 4 -1.998 -3.949 -7.991 1.00 63.24 H new ATOM 0 HB1 ALA A 4 -3.693 -5.010 -6.537 1.00 74.44 H new ATOM 0 HB2 ALA A 4 -2.084 -5.738 -6.316 1.00 74.44 H new ATOM 0 HB3 ALA A 4 -2.717 -4.594 -5.108 1.00 74.44 H new ATOM 51 N LEU A 5 -2.855 -1.793 -5.645 1.00 71.42 N ATOM 52 CA LEU A 5 -3.631 -0.583 -5.396 1.00 21.44 C ATOM 53 C LEU A 5 -3.209 0.538 -6.340 1.00 14.03 C ATOM 54 O LEU A 5 -4.044 1.300 -6.828 1.00 71.02 O ATOM 55 CB LEU A 5 -3.459 -0.134 -3.943 1.00 75.54 C ATOM 56 CG LEU A 5 -4.225 -0.944 -2.896 1.00 0.31 C ATOM 57 CD1 LEU A 5 -3.720 -0.621 -1.498 1.00 41.22 C ATOM 58 CD2 LEU A 5 -5.719 -0.674 -3.001 1.00 1.23 C ATOM 0 H LEU A 5 -2.278 -2.093 -4.859 1.00 71.42 H new ATOM 0 HA LEU A 5 -4.681 -0.810 -5.578 1.00 21.44 H new ATOM 0 HB2 LEU A 5 -2.398 -0.169 -3.696 1.00 75.54 H new ATOM 0 HB3 LEU A 5 -3.770 0.908 -3.866 1.00 75.54 H new ATOM 0 HG LEU A 5 -4.053 -2.003 -3.087 1.00 0.31 H new ATOM 0 HD11 LEU A 5 -4.276 -1.206 -0.766 1.00 41.22 H new ATOM 0 HD12 LEU A 5 -2.660 -0.866 -1.428 1.00 41.22 H new ATOM 0 HD13 LEU A 5 -3.861 0.441 -1.296 1.00 41.22 H new ATOM 0 HD21 LEU A 5 -6.248 -1.259 -2.249 1.00 1.23 H new ATOM 0 HD22 LEU A 5 -5.910 0.387 -2.837 1.00 1.23 H new ATOM 0 HD23 LEU A 5 -6.071 -0.956 -3.993 1.00 1.23 H new ATOM 70 N LYS A 6 -1.909 0.632 -6.594 1.00 42.35 N ATOM 71 CA LYS A 6 -1.375 1.658 -7.483 1.00 30.10 C ATOM 72 C LYS A 6 -1.649 1.309 -8.943 1.00 2.45 C ATOM 73 O LYS A 6 -1.748 2.193 -9.795 1.00 24.44 O ATOM 74 CB LYS A 6 0.130 1.822 -7.260 1.00 61.33 C ATOM 75 CG LYS A 6 0.478 2.770 -6.126 1.00 35.34 C ATOM 76 CD LYS A 6 0.387 2.080 -4.775 1.00 33.21 C ATOM 77 CE LYS A 6 0.228 3.085 -3.645 1.00 14.41 C ATOM 78 NZ LYS A 6 1.429 3.954 -3.502 1.00 53.13 N ATOM 0 H LYS A 6 -1.205 0.010 -6.197 1.00 42.35 H new ATOM 0 HA LYS A 6 -1.875 2.599 -7.253 1.00 30.10 H new ATOM 0 HB2 LYS A 6 0.566 0.845 -7.052 1.00 61.33 H new ATOM 0 HB3 LYS A 6 0.587 2.186 -8.180 1.00 61.33 H new ATOM 0 HG2 LYS A 6 1.487 3.157 -6.271 1.00 35.34 H new ATOM 0 HG3 LYS A 6 -0.198 3.625 -6.145 1.00 35.34 H new ATOM 0 HD2 LYS A 6 -0.458 1.392 -4.773 1.00 33.21 H new ATOM 0 HD3 LYS A 6 1.284 1.483 -4.609 1.00 33.21 H new ATOM 0 HE2 LYS A 6 -0.649 3.705 -3.831 1.00 14.41 H new ATOM 0 HE3 LYS A 6 0.050 2.554 -2.710 1.00 14.41 H new ATOM 0 HZ1 LYS A 6 1.355 4.506 -2.624 1.00 53.13 H new ATOM 0 HZ2 LYS A 6 2.284 3.362 -3.468 1.00 53.13 H new ATOM 0 HZ3 LYS A 6 1.488 4.601 -4.314 1.00 53.13 H new ATOM 92 N LYS A 7 -1.772 0.017 -9.224 1.00 62.24 N ATOM 93 CA LYS A 7 -2.037 -0.449 -10.580 1.00 72.32 C ATOM 94 C LYS A 7 -3.525 -0.358 -10.906 1.00 24.35 C ATOM 95 O LYS A 7 -3.910 -0.238 -12.069 1.00 2.34 O ATOM 96 CB LYS A 7 -1.555 -1.892 -10.749 1.00 45.34 C ATOM 97 CG LYS A 7 -0.092 -2.001 -11.146 1.00 34.31 C ATOM 98 CD LYS A 7 0.198 -3.317 -11.848 1.00 73.13 C ATOM 99 CE LYS A 7 1.689 -3.510 -12.077 1.00 40.20 C ATOM 100 NZ LYS A 7 2.195 -2.654 -13.186 1.00 22.32 N ATOM 0 H LYS A 7 -1.692 -0.727 -8.531 1.00 62.24 H new ATOM 0 HA LYS A 7 -1.491 0.194 -11.271 1.00 72.32 H new ATOM 0 HB2 LYS A 7 -1.710 -2.430 -9.814 1.00 45.34 H new ATOM 0 HB3 LYS A 7 -2.166 -2.384 -11.506 1.00 45.34 H new ATOM 0 HG2 LYS A 7 0.171 -1.172 -11.803 1.00 34.31 H new ATOM 0 HG3 LYS A 7 0.534 -1.915 -10.258 1.00 34.31 H new ATOM 0 HD2 LYS A 7 -0.189 -4.142 -11.250 1.00 73.13 H new ATOM 0 HD3 LYS A 7 -0.324 -3.343 -12.804 1.00 73.13 H new ATOM 0 HE2 LYS A 7 2.231 -3.275 -11.161 1.00 40.20 H new ATOM 0 HE3 LYS A 7 1.889 -4.557 -12.306 1.00 40.20 H new ATOM 0 HZ1 LYS A 7 3.215 -2.814 -13.311 1.00 22.32 H new ATOM 0 HZ2 LYS A 7 1.696 -2.895 -14.066 1.00 22.32 H new ATOM 0 HZ3 LYS A 7 2.028 -1.654 -12.956 1.00 22.32 H new ATOM 114 N VAL A 8 -4.357 -0.416 -9.870 1.00 42.55 N ATOM 115 CA VAL A 8 -5.802 -0.337 -10.046 1.00 50.12 C ATOM 116 C VAL A 8 -6.306 1.085 -9.827 1.00 3.13 C ATOM 117 O VAL A 8 -7.356 1.469 -10.341 1.00 53.51 O ATOM 118 CB VAL A 8 -6.537 -1.285 -9.080 1.00 72.14 C ATOM 119 CG1 VAL A 8 -6.050 -2.715 -9.261 1.00 1.41 C ATOM 120 CG2 VAL A 8 -6.352 -0.828 -7.641 1.00 50.44 C ATOM 0 H VAL A 8 -4.055 -0.517 -8.901 1.00 42.55 H new ATOM 0 HA VAL A 8 -6.013 -0.640 -11.072 1.00 50.12 H new ATOM 0 HB VAL A 8 -7.602 -1.257 -9.312 1.00 72.14 H new ATOM 0 HG11 VAL A 8 -6.581 -3.370 -8.570 1.00 1.41 H new ATOM 0 HG12 VAL A 8 -6.240 -3.037 -10.285 1.00 1.41 H new ATOM 0 HG13 VAL A 8 -4.980 -2.763 -9.058 1.00 1.41 H new ATOM 0 HG21 VAL A 8 -6.878 -1.509 -6.972 1.00 50.44 H new ATOM 0 HG22 VAL A 8 -5.290 -0.825 -7.394 1.00 50.44 H new ATOM 0 HG23 VAL A 8 -6.755 0.178 -7.524 1.00 50.44 H new ATOM 130 N PHE A 9 -5.549 1.863 -9.060 1.00 12.23 N ATOM 131 CA PHE A 9 -5.919 3.244 -8.771 1.00 61.02 C ATOM 132 C PHE A 9 -6.030 4.057 -10.057 1.00 40.44 C ATOM 133 O PHE A 9 -7.040 4.717 -10.301 1.00 2.34 O ATOM 134 CB PHE A 9 -4.891 3.885 -7.836 1.00 61.24 C ATOM 135 CG PHE A 9 -5.094 5.360 -7.644 1.00 1.44 C ATOM 136 CD1 PHE A 9 -4.511 6.272 -8.509 1.00 13.31 C ATOM 137 CD2 PHE A 9 -5.867 5.836 -6.596 1.00 60.35 C ATOM 138 CE1 PHE A 9 -4.696 7.631 -8.334 1.00 73.15 C ATOM 139 CE2 PHE A 9 -6.056 7.193 -6.417 1.00 41.14 C ATOM 140 CZ PHE A 9 -5.469 8.092 -7.287 1.00 21.24 C ATOM 0 H PHE A 9 -4.676 1.561 -8.628 1.00 12.23 H new ATOM 0 HA PHE A 9 -6.892 3.238 -8.280 1.00 61.02 H new ATOM 0 HB2 PHE A 9 -4.936 3.391 -6.866 1.00 61.24 H new ATOM 0 HB3 PHE A 9 -3.891 3.713 -8.235 1.00 61.24 H new ATOM 0 HD1 PHE A 9 -3.905 5.917 -9.330 1.00 13.31 H new ATOM 0 HD2 PHE A 9 -6.327 5.138 -5.912 1.00 60.35 H new ATOM 0 HE1 PHE A 9 -4.236 8.331 -9.016 1.00 73.15 H new ATOM 0 HE2 PHE A 9 -6.662 7.551 -5.598 1.00 41.14 H new ATOM 0 HZ PHE A 9 -5.615 9.153 -7.148 1.00 21.24 H new ATOM 150 N GLN A 10 -4.984 4.004 -10.876 1.00 53.51 N ATOM 151 CA GLN A 10 -4.964 4.737 -12.137 1.00 3.24 C ATOM 152 C GLN A 10 -6.212 4.438 -12.961 1.00 23.14 C ATOM 153 O GLN A 10 -7.001 5.326 -13.281 1.00 52.45 O ATOM 154 CB GLN A 10 -3.711 4.380 -12.938 1.00 60.33 C ATOM 155 CG GLN A 10 -2.611 5.425 -12.846 1.00 23.42 C ATOM 156 CD GLN A 10 -1.489 5.180 -13.836 1.00 1.13 C ATOM 157 OE1 GLN A 10 -1.059 6.092 -14.542 1.00 2.41 O ATOM 158 NE2 GLN A 10 -1.008 3.944 -13.892 1.00 71.43 N ATOM 0 H GLN A 10 -4.140 3.462 -10.689 1.00 53.51 H new ATOM 0 HA GLN A 10 -4.949 5.803 -11.909 1.00 3.24 H new ATOM 0 HB2 GLN A 10 -3.324 3.425 -12.584 1.00 60.33 H new ATOM 0 HB3 GLN A 10 -3.985 4.245 -13.984 1.00 60.33 H new ATOM 0 HG2 GLN A 10 -3.037 6.412 -13.023 1.00 23.42 H new ATOM 0 HG3 GLN A 10 -2.204 5.430 -11.835 1.00 23.42 H new ATOM 0 HE21 GLN A 10 -1.394 3.219 -13.288 1.00 71.43 H new ATOM 0 HE22 GLN A 10 -0.252 3.720 -14.539 1.00 71.43 H new ATOM 167 N PRO A 11 -6.396 3.157 -13.313 1.00 23.23 N ATOM 168 CA PRO A 11 -7.546 2.711 -14.104 1.00 33.30 C ATOM 169 C PRO A 11 -8.852 2.785 -13.321 1.00 15.34 C ATOM 170 O PRO A 11 -8.846 2.867 -12.092 1.00 12.30 O ATOM 171 CB PRO A 11 -7.205 1.256 -14.437 1.00 51.35 C ATOM 172 CG PRO A 11 -6.284 0.824 -13.349 1.00 15.01 C ATOM 173 CD PRO A 11 -5.495 2.045 -12.965 1.00 30.10 C ATOM 0 HA PRO A 11 -7.704 3.338 -14.981 1.00 33.30 H new ATOM 0 HB2 PRO A 11 -8.101 0.636 -14.466 1.00 51.35 H new ATOM 0 HB3 PRO A 11 -6.729 1.175 -15.414 1.00 51.35 H new ATOM 0 HG2 PRO A 11 -6.842 0.436 -12.497 1.00 15.01 H new ATOM 0 HG3 PRO A 11 -5.625 0.025 -13.690 1.00 15.01 H new ATOM 0 HD2 PRO A 11 -5.247 2.046 -11.904 1.00 30.10 H new ATOM 0 HD3 PRO A 11 -4.554 2.104 -13.512 1.00 30.10 H new ATOM 181 N ILE A 12 -9.970 2.756 -14.039 1.00 31.24 N ATOM 182 CA ILE A 12 -11.283 2.818 -13.410 1.00 15.54 C ATOM 183 C ILE A 12 -11.761 1.431 -12.994 1.00 61.05 C ATOM 184 O ILE A 12 -12.903 1.257 -12.568 1.00 52.33 O ATOM 185 CB ILE A 12 -12.328 3.449 -14.349 1.00 73.33 C ATOM 186 CG1 ILE A 12 -12.342 2.720 -15.695 1.00 5.13 C ATOM 187 CG2 ILE A 12 -12.039 4.929 -14.546 1.00 13.55 C ATOM 188 CD1 ILE A 12 -11.575 3.442 -16.781 1.00 11.35 C ATOM 0 H ILE A 12 -9.992 2.690 -15.057 1.00 31.24 H new ATOM 0 HA ILE A 12 -11.178 3.444 -12.524 1.00 15.54 H new ATOM 0 HB ILE A 12 -13.312 3.349 -13.892 1.00 73.33 H new ATOM 0 HG12 ILE A 12 -11.920 1.724 -15.564 1.00 5.13 H new ATOM 0 HG13 ILE A 12 -13.375 2.588 -16.017 1.00 5.13 H new ATOM 0 HG21 ILE A 12 -12.786 5.360 -15.212 1.00 13.55 H new ATOM 0 HG22 ILE A 12 -12.075 5.438 -13.583 1.00 13.55 H new ATOM 0 HG23 ILE A 12 -11.049 5.051 -14.985 1.00 13.55 H new ATOM 0 HD11 ILE A 12 -11.628 2.868 -17.706 1.00 11.35 H new ATOM 0 HD12 ILE A 12 -12.011 4.428 -16.940 1.00 11.35 H new ATOM 0 HD13 ILE A 12 -10.533 3.550 -16.480 1.00 11.35 H new ATOM 200 N HIS A 13 -10.878 0.445 -13.120 1.00 51.21 N ATOM 201 CA HIS A 13 -11.208 -0.928 -12.755 1.00 54.04 C ATOM 202 C HIS A 13 -11.716 -1.001 -11.318 1.00 64.54 C ATOM 203 O HIS A 13 -12.701 -1.680 -11.033 1.00 32.42 O ATOM 204 CB HIS A 13 -9.986 -1.831 -12.924 1.00 51.10 C ATOM 205 CG HIS A 13 -10.298 -3.290 -12.800 1.00 21.54 C ATOM 206 ND1 HIS A 13 -11.515 -3.833 -13.155 1.00 63.10 N ATOM 207 CD2 HIS A 13 -9.542 -4.323 -12.357 1.00 51.34 C ATOM 208 CE1 HIS A 13 -11.495 -5.136 -12.935 1.00 44.51 C ATOM 209 NE2 HIS A 13 -10.309 -5.458 -12.452 1.00 24.25 N ATOM 0 H HIS A 13 -9.929 0.571 -13.472 1.00 51.21 H new ATOM 0 HA HIS A 13 -12.000 -1.274 -13.419 1.00 54.04 H new ATOM 0 HB2 HIS A 13 -9.539 -1.645 -13.901 1.00 51.10 H new ATOM 0 HB3 HIS A 13 -9.240 -1.563 -12.176 1.00 51.10 H new ATOM 0 HD2 HIS A 13 -8.526 -4.265 -11.996 1.00 51.34 H new ATOM 0 HE1 HIS A 13 -12.310 -5.821 -13.119 1.00 44.51 H new ATOM 0 HE2 HIS A 13 -10.011 -6.398 -12.192 1.00 24.25 H new ATOM 217 N GLU A 14 -11.034 -0.299 -10.419 1.00 14.33 N ATOM 218 CA GLU A 14 -11.416 -0.287 -9.011 1.00 50.44 C ATOM 219 C GLU A 14 -12.874 0.131 -8.847 1.00 14.42 C ATOM 220 O GLU A 14 -13.638 -0.511 -8.127 1.00 23.24 O ATOM 221 CB GLU A 14 -10.510 0.661 -8.223 1.00 12.35 C ATOM 222 CG GLU A 14 -10.422 2.056 -8.819 1.00 60.00 C ATOM 223 CD GLU A 14 -9.353 2.906 -8.160 1.00 32.13 C ATOM 224 OE1 GLU A 14 -8.841 2.495 -7.098 1.00 23.34 O ATOM 225 OE2 GLU A 14 -9.029 3.981 -8.705 1.00 55.51 O ATOM 0 H GLU A 14 -10.215 0.268 -10.639 1.00 14.33 H new ATOM 0 HA GLU A 14 -11.300 -1.298 -8.620 1.00 50.44 H new ATOM 0 HB2 GLU A 14 -10.878 0.735 -7.200 1.00 12.35 H new ATOM 0 HB3 GLU A 14 -9.509 0.234 -8.171 1.00 12.35 H new ATOM 0 HG2 GLU A 14 -10.213 1.979 -9.886 1.00 60.00 H new ATOM 0 HG3 GLU A 14 -11.388 2.551 -8.719 1.00 60.00 H new ATOM 232 N ALA A 15 -13.253 1.213 -9.519 1.00 52.24 N ATOM 233 CA ALA A 15 -14.619 1.717 -9.449 1.00 73.24 C ATOM 234 C ALA A 15 -15.604 0.717 -10.047 1.00 11.44 C ATOM 235 O ALA A 15 -16.698 0.518 -9.517 1.00 62.32 O ATOM 236 CB ALA A 15 -14.725 3.056 -10.164 1.00 13.25 C ATOM 0 H ALA A 15 -12.633 1.758 -10.118 1.00 52.24 H new ATOM 0 HA ALA A 15 -14.875 1.857 -8.399 1.00 73.24 H new ATOM 0 HB1 ALA A 15 -15.750 3.420 -10.104 1.00 13.25 H new ATOM 0 HB2 ALA A 15 -14.056 3.775 -9.691 1.00 13.25 H new ATOM 0 HB3 ALA A 15 -14.445 2.933 -11.210 1.00 13.25 H new ATOM 242 N ILE A 16 -15.210 0.093 -11.151 1.00 44.23 N ATOM 243 CA ILE A 16 -16.058 -0.886 -11.819 1.00 52.45 C ATOM 244 C ILE A 16 -16.406 -2.040 -10.886 1.00 22.21 C ATOM 245 O ILE A 16 -17.566 -2.232 -10.523 1.00 75.41 O ATOM 246 CB ILE A 16 -15.381 -1.448 -13.083 1.00 73.13 C ATOM 247 CG1 ILE A 16 -15.219 -0.348 -14.134 1.00 4.41 C ATOM 248 CG2 ILE A 16 -16.189 -2.609 -13.645 1.00 1.32 C ATOM 249 CD1 ILE A 16 -13.953 -0.476 -14.952 1.00 42.40 C ATOM 0 H ILE A 16 -14.308 0.248 -11.602 1.00 44.23 H new ATOM 0 HA ILE A 16 -16.972 -0.367 -12.107 1.00 52.45 H new ATOM 0 HB ILE A 16 -14.391 -1.816 -12.813 1.00 73.13 H new ATOM 0 HG12 ILE A 16 -16.078 -0.367 -14.804 1.00 4.41 H new ATOM 0 HG13 ILE A 16 -15.224 0.622 -13.637 1.00 4.41 H new ATOM 0 HG21 ILE A 16 -15.698 -2.995 -14.538 1.00 1.32 H new ATOM 0 HG22 ILE A 16 -16.258 -3.400 -12.898 1.00 1.32 H new ATOM 0 HG23 ILE A 16 -17.191 -2.264 -13.902 1.00 1.32 H new ATOM 0 HD11 ILE A 16 -13.904 0.337 -15.677 1.00 42.40 H new ATOM 0 HD12 ILE A 16 -13.087 -0.426 -14.292 1.00 42.40 H new ATOM 0 HD13 ILE A 16 -13.954 -1.431 -15.477 1.00 42.40 H new ATOM 261 N LYS A 17 -15.392 -2.806 -10.498 1.00 64.34 N ATOM 262 CA LYS A 17 -15.587 -3.941 -9.604 1.00 35.00 C ATOM 263 C LYS A 17 -16.259 -3.502 -8.307 1.00 14.20 C ATOM 264 O LYS A 17 -17.114 -4.207 -7.769 1.00 55.22 O ATOM 265 CB LYS A 17 -14.246 -4.610 -9.295 1.00 35.42 C ATOM 266 CG LYS A 17 -13.244 -3.684 -8.629 1.00 24.21 C ATOM 267 CD LYS A 17 -13.292 -3.806 -7.115 1.00 64.20 C ATOM 268 CE LYS A 17 -12.288 -4.829 -6.606 1.00 61.52 C ATOM 269 NZ LYS A 17 -10.902 -4.285 -6.586 1.00 51.23 N ATOM 0 H LYS A 17 -14.425 -2.661 -10.789 1.00 64.34 H new ATOM 0 HA LYS A 17 -16.237 -4.659 -10.105 1.00 35.00 H new ATOM 0 HB2 LYS A 17 -14.419 -5.470 -8.648 1.00 35.42 H new ATOM 0 HB3 LYS A 17 -13.817 -4.990 -10.222 1.00 35.42 H new ATOM 0 HG2 LYS A 17 -12.240 -3.919 -8.982 1.00 24.21 H new ATOM 0 HG3 LYS A 17 -13.451 -2.654 -8.919 1.00 24.21 H new ATOM 0 HD2 LYS A 17 -13.085 -2.836 -6.664 1.00 64.20 H new ATOM 0 HD3 LYS A 17 -14.296 -4.094 -6.804 1.00 64.20 H new ATOM 0 HE2 LYS A 17 -12.569 -5.144 -5.601 1.00 61.52 H new ATOM 0 HE3 LYS A 17 -12.321 -5.716 -7.239 1.00 61.52 H new ATOM 0 HZ1 LYS A 17 -10.248 -5.013 -6.233 1.00 51.23 H new ATOM 0 HZ2 LYS A 17 -10.624 -4.008 -7.549 1.00 51.23 H new ATOM 0 HZ3 LYS A 17 -10.864 -3.454 -5.962 1.00 51.23 H new ATOM 283 N LEU A 18 -15.869 -2.333 -7.810 1.00 61.40 N ATOM 284 CA LEU A 18 -16.435 -1.799 -6.576 1.00 70.12 C ATOM 285 C LEU A 18 -17.956 -1.721 -6.664 1.00 22.11 C ATOM 286 O LEU A 18 -18.666 -2.405 -5.926 1.00 64.31 O ATOM 287 CB LEU A 18 -15.858 -0.413 -6.286 1.00 3.35 C ATOM 288 CG LEU A 18 -16.623 0.433 -5.267 1.00 23.34 C ATOM 289 CD1 LEU A 18 -16.852 -0.354 -3.985 1.00 42.41 C ATOM 290 CD2 LEU A 18 -15.873 1.724 -4.975 1.00 41.41 C ATOM 0 H LEU A 18 -15.163 -1.737 -8.243 1.00 61.40 H new ATOM 0 HA LEU A 18 -16.171 -2.474 -5.762 1.00 70.12 H new ATOM 0 HB2 LEU A 18 -14.834 -0.534 -5.932 1.00 3.35 H new ATOM 0 HB3 LEU A 18 -15.808 0.141 -7.223 1.00 3.35 H new ATOM 0 HG LEU A 18 -17.594 0.689 -5.691 1.00 23.34 H new ATOM 0 HD11 LEU A 18 -17.398 0.264 -3.272 1.00 42.41 H new ATOM 0 HD12 LEU A 18 -17.431 -1.250 -4.207 1.00 42.41 H new ATOM 0 HD13 LEU A 18 -15.891 -0.640 -3.557 1.00 42.41 H new ATOM 0 HD21 LEU A 18 -16.432 2.313 -4.248 1.00 41.41 H new ATOM 0 HD22 LEU A 18 -14.888 1.489 -4.571 1.00 41.41 H new ATOM 0 HD23 LEU A 18 -15.761 2.296 -5.896 1.00 41.41 H new ATOM 302 N ILE A 19 -18.449 -0.885 -7.571 1.00 62.24 N ATOM 303 CA ILE A 19 -19.885 -0.721 -7.758 1.00 11.14 C ATOM 304 C ILE A 19 -20.530 -2.019 -8.230 1.00 34.44 C ATOM 305 O ILE A 19 -21.692 -2.292 -7.929 1.00 25.42 O ATOM 306 CB ILE A 19 -20.197 0.393 -8.774 1.00 13.31 C ATOM 307 CG1 ILE A 19 -19.581 1.717 -8.317 1.00 54.41 C ATOM 308 CG2 ILE A 19 -21.701 0.537 -8.957 1.00 3.42 C ATOM 309 CD1 ILE A 19 -19.810 2.856 -9.286 1.00 40.31 C ATOM 0 H ILE A 19 -17.875 -0.310 -8.188 1.00 62.24 H new ATOM 0 HA ILE A 19 -20.299 -0.444 -6.789 1.00 11.14 H new ATOM 0 HB ILE A 19 -19.758 0.122 -9.734 1.00 13.31 H new ATOM 0 HG12 ILE A 19 -19.998 1.987 -7.347 1.00 54.41 H new ATOM 0 HG13 ILE A 19 -18.509 1.580 -8.176 1.00 54.41 H new ATOM 0 HG21 ILE A 19 -21.906 1.328 -9.678 1.00 3.42 H new ATOM 0 HG22 ILE A 19 -22.115 -0.403 -9.322 1.00 3.42 H new ATOM 0 HG23 ILE A 19 -22.161 0.789 -8.002 1.00 3.42 H new ATOM 0 HD11 ILE A 19 -19.346 3.763 -8.898 1.00 40.31 H new ATOM 0 HD12 ILE A 19 -19.368 2.607 -10.251 1.00 40.31 H new ATOM 0 HD13 ILE A 19 -20.881 3.020 -9.408 1.00 40.31 H new ATOM 321 N ASN A 20 -19.768 -2.818 -8.970 1.00 1.32 N ATOM 322 CA ASN A 20 -20.265 -4.089 -9.483 1.00 21.32 C ATOM 323 C ASN A 20 -20.724 -4.994 -8.343 1.00 4.20 C ATOM 324 O ASN A 20 -21.820 -5.551 -8.382 1.00 64.11 O ATOM 325 CB ASN A 20 -19.180 -4.792 -10.301 1.00 42.12 C ATOM 326 CG ASN A 20 -19.176 -4.354 -11.753 1.00 41.30 C ATOM 327 OD1 ASN A 20 -19.685 -3.286 -12.092 1.00 15.50 O ATOM 328 ND2 ASN A 20 -18.599 -5.179 -12.619 1.00 33.44 N ATOM 0 H ASN A 20 -18.804 -2.607 -9.228 1.00 1.32 H new ATOM 0 HA ASN A 20 -21.120 -3.883 -10.127 1.00 21.32 H new ATOM 0 HB2 ASN A 20 -18.205 -4.586 -9.859 1.00 42.12 H new ATOM 0 HB3 ASN A 20 -19.332 -5.870 -10.250 1.00 42.12 H new ATOM 0 HD21 ASN A 20 -18.565 -4.937 -13.609 1.00 33.44 H new ATOM 0 HD22 ASN A 20 -18.189 -6.055 -12.294 1.00 33.44 H new ATOM 335 N ASN A 21 -19.877 -5.134 -7.328 1.00 45.34 N ATOM 336 CA ASN A 21 -20.195 -5.970 -6.177 1.00 23.31 C ATOM 337 C ASN A 21 -21.015 -5.194 -5.151 1.00 22.43 C ATOM 338 O ASN A 21 -21.773 -5.779 -4.376 1.00 55.53 O ATOM 339 CB ASN A 21 -18.911 -6.494 -5.530 1.00 43.51 C ATOM 340 CG ASN A 21 -17.882 -6.928 -6.556 1.00 71.50 C ATOM 341 OD1 ASN A 21 -16.709 -6.566 -6.468 1.00 1.15 O ATOM 342 ND2 ASN A 21 -18.319 -7.710 -7.537 1.00 1.20 N ATOM 0 H ASN A 21 -18.965 -4.679 -7.280 1.00 45.34 H new ATOM 0 HA ASN A 21 -20.789 -6.815 -6.526 1.00 23.31 H new ATOM 0 HB2 ASN A 21 -18.483 -5.717 -4.897 1.00 43.51 H new ATOM 0 HB3 ASN A 21 -19.152 -7.337 -4.882 1.00 43.51 H new ATOM 0 HD21 ASN A 21 -17.673 -8.035 -8.256 1.00 1.20 H new ATOM 0 HD22 ASN A 21 -19.300 -7.986 -7.571 1.00 1.20 H new ATOM 349 N HIS A 22 -20.857 -3.874 -5.151 1.00 73.52 N ATOM 350 CA HIS A 22 -21.584 -3.018 -4.221 1.00 50.41 C ATOM 351 C HIS A 22 -23.088 -3.106 -4.462 1.00 61.25 C ATOM 352 O HIS A 22 -23.875 -3.185 -3.519 1.00 61.11 O ATOM 353 CB HIS A 22 -21.118 -1.568 -4.360 1.00 10.03 C ATOM 354 CG HIS A 22 -21.664 -0.659 -3.302 1.00 32.43 C ATOM 355 ND1 HIS A 22 -21.064 -0.490 -2.072 1.00 1.10 N ATOM 356 CD2 HIS A 22 -22.761 0.133 -3.296 1.00 14.34 C ATOM 357 CE1 HIS A 22 -21.769 0.366 -1.355 1.00 11.44 C ATOM 358 NE2 HIS A 22 -22.804 0.760 -2.074 1.00 72.14 N ATOM 0 H HIS A 22 -20.232 -3.375 -5.784 1.00 73.52 H new ATOM 0 HA HIS A 22 -21.376 -3.364 -3.209 1.00 50.41 H new ATOM 0 HB2 HIS A 22 -20.029 -1.540 -4.325 1.00 10.03 H new ATOM 0 HB3 HIS A 22 -21.415 -1.192 -5.339 1.00 10.03 H new ATOM 0 HD2 HIS A 22 -23.471 0.251 -4.102 1.00 14.34 H new ATOM 0 HE1 HIS A 22 -21.538 0.689 -0.351 1.00 11.44 H new ATOM 0 HE2 HIS A 22 -23.519 1.422 -1.772 1.00 72.14 H new ATOM 366 N VAL A 23 -23.480 -3.092 -5.732 1.00 55.24 N ATOM 367 CA VAL A 23 -24.890 -3.171 -6.098 1.00 3.11 C ATOM 368 C VAL A 23 -25.549 -4.400 -5.483 1.00 21.23 C ATOM 369 O VAL A 23 -26.758 -4.418 -5.252 1.00 4.20 O ATOM 370 CB VAL A 23 -25.071 -3.215 -7.627 1.00 34.53 C ATOM 371 CG1 VAL A 23 -24.522 -4.516 -8.192 1.00 60.22 C ATOM 372 CG2 VAL A 23 -26.537 -3.042 -7.994 1.00 14.01 C ATOM 0 H VAL A 23 -22.842 -3.027 -6.525 1.00 55.24 H new ATOM 0 HA VAL A 23 -25.369 -2.273 -5.709 1.00 3.11 H new ATOM 0 HB VAL A 23 -24.510 -2.390 -8.066 1.00 34.53 H new ATOM 0 HG11 VAL A 23 -24.659 -4.529 -9.273 1.00 60.22 H new ATOM 0 HG12 VAL A 23 -23.460 -4.594 -7.959 1.00 60.22 H new ATOM 0 HG13 VAL A 23 -25.053 -5.358 -7.749 1.00 60.22 H new ATOM 0 HG21 VAL A 23 -26.647 -3.076 -9.078 1.00 14.01 H new ATOM 0 HG22 VAL A 23 -27.122 -3.845 -7.545 1.00 14.01 H new ATOM 0 HG23 VAL A 23 -26.894 -2.081 -7.623 1.00 14.01 H new ATOM 382 N GLN A 24 -24.746 -5.426 -5.219 1.00 61.03 N ATOM 383 CA GLN A 24 -25.252 -6.660 -4.631 1.00 31.24 C ATOM 384 C GLN A 24 -25.210 -6.594 -3.107 1.00 55.15 C ATOM 385 O GLN A 24 -24.710 -5.627 -2.531 1.00 71.50 O ATOM 386 CB GLN A 24 -24.437 -7.857 -5.123 1.00 63.03 C ATOM 387 CG GLN A 24 -24.861 -8.360 -6.494 1.00 14.14 C ATOM 388 CD GLN A 24 -23.699 -8.900 -7.303 1.00 31.31 C ATOM 389 OE1 GLN A 24 -23.651 -10.088 -7.625 1.00 2.11 O ATOM 390 NE2 GLN A 24 -22.754 -8.029 -7.637 1.00 31.32 N ATOM 0 H GLN A 24 -23.743 -5.427 -5.403 1.00 61.03 H new ATOM 0 HA GLN A 24 -26.289 -6.782 -4.944 1.00 31.24 H new ATOM 0 HB2 GLN A 24 -23.384 -7.579 -5.157 1.00 63.03 H new ATOM 0 HB3 GLN A 24 -24.529 -8.670 -4.402 1.00 63.03 H new ATOM 0 HG2 GLN A 24 -25.610 -9.143 -6.374 1.00 14.14 H new ATOM 0 HG3 GLN A 24 -25.335 -7.547 -7.044 1.00 14.14 H new ATOM 0 HE21 GLN A 24 -22.834 -7.054 -7.349 1.00 31.32 H new ATOM 0 HE22 GLN A 24 -21.948 -8.335 -8.182 1.00 31.32 H new TER 399 GLN A 24