USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 LEU N :NH3+ 173:sc= -0.609 (180deg=-0.681) USER MOD Single : A 5 HIS : no HD1:sc= -0.262 X(o=-0.26,f=-0.0018) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 1.23 K(o=1.2,f=-0.046) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= -0.067 (180deg=-0.294) USER MOD Single : A 22 SER OG : rot 40:sc= 0.508 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 9.702 -7.373 3.718 1.00 0.00 N ATOM 2 CA LEU A 1 10.851 -8.040 3.066 1.00 0.00 C ATOM 3 C LEU A 1 11.765 -7.030 2.368 1.00 0.00 C ATOM 4 O LEU A 1 12.906 -7.348 2.034 1.00 0.00 O ATOM 5 CB LEU A 1 10.362 -9.119 2.083 1.00 0.00 C ATOM 6 CG LEU A 1 9.224 -8.715 1.135 1.00 0.00 C ATOM 7 CD1 LEU A 1 9.736 -7.859 -0.010 1.00 0.00 C ATOM 8 CD2 LEU A 1 8.517 -9.951 0.602 1.00 0.00 C ATOM 0 H1 LEU A 1 9.042 -8.092 4.078 1.00 0.00 H new ATOM 0 H2 LEU A 1 10.042 -6.788 4.508 1.00 0.00 H new ATOM 0 H3 LEU A 1 9.213 -6.770 3.027 1.00 0.00 H new ATOM 0 HA LEU A 1 11.441 -8.526 3.843 1.00 0.00 H new ATOM 0 HB2 LEU A 1 11.211 -9.441 1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 1 10.035 -9.984 2.660 1.00 0.00 H new ATOM 0 HG LEU A 1 8.510 -8.118 1.702 1.00 0.00 H new ATOM 0 HD11 LEU A 1 8.906 -7.590 -0.663 1.00 0.00 H new ATOM 0 HD12 LEU A 1 10.192 -6.953 0.389 1.00 0.00 H new ATOM 0 HD13 LEU A 1 10.478 -8.419 -0.579 1.00 0.00 H new ATOM 0 HD21 LEU A 1 7.713 -9.649 -0.069 1.00 0.00 H new ATOM 0 HD22 LEU A 1 9.229 -10.571 0.058 1.00 0.00 H new ATOM 0 HD23 LEU A 1 8.102 -10.520 1.434 1.00 0.00 H new ATOM 22 N ARG A 2 11.272 -5.815 2.155 1.00 0.00 N ATOM 23 CA ARG A 2 12.086 -4.755 1.567 1.00 0.00 C ATOM 24 C ARG A 2 11.566 -3.410 2.047 1.00 0.00 C ATOM 25 O ARG A 2 10.491 -3.352 2.631 1.00 0.00 O ATOM 26 CB ARG A 2 12.041 -4.815 0.038 1.00 0.00 C ATOM 27 CG ARG A 2 13.267 -4.223 -0.647 1.00 0.00 C ATOM 28 CD ARG A 2 14.533 -5.005 -0.322 1.00 0.00 C ATOM 29 NE ARG A 2 15.730 -4.361 -0.863 1.00 0.00 N ATOM 30 CZ ARG A 2 16.972 -4.602 -0.434 1.00 0.00 C ATOM 31 NH1 ARG A 2 17.194 -5.504 0.516 1.00 0.00 N ATOM 32 NH2 ARG A 2 17.994 -3.941 -0.963 1.00 0.00 N ATOM 0 H ARG A 2 10.316 -5.539 2.379 1.00 0.00 H new ATOM 0 HA ARG A 2 13.122 -4.889 1.879 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.933 -5.855 -0.271 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.154 -4.286 -0.309 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.112 -4.216 -1.726 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.391 -3.186 -0.336 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.631 -5.102 0.759 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.450 -6.014 -0.727 1.00 0.00 H new ATOM 0 HE ARG A 2 15.608 -3.684 -1.616 1.00 0.00 H new ATOM 0 HH11 ARG A 2 16.413 -6.018 0.923 1.00 0.00 H new ATOM 0 HH12 ARG A 2 18.145 -5.682 0.838 1.00 0.00 H new ATOM 0 HH21 ARG A 2 17.830 -3.250 -1.696 1.00 0.00 H new ATOM 0 HH22 ARG A 2 18.943 -4.123 -0.637 1.00 0.00 H new ATOM 46 N LEU A 3 12.297 -2.334 1.806 1.00 0.00 N ATOM 47 CA LEU A 3 11.870 -1.033 2.297 1.00 0.00 C ATOM 48 C LEU A 3 10.858 -0.375 1.368 1.00 0.00 C ATOM 49 O LEU A 3 9.678 -0.268 1.698 1.00 0.00 O ATOM 50 CB LEU A 3 13.070 -0.105 2.504 1.00 0.00 C ATOM 51 CG LEU A 3 12.715 1.317 2.943 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.886 1.292 4.218 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.977 2.143 3.139 1.00 0.00 C ATOM 0 H LEU A 3 13.173 -2.333 1.283 1.00 0.00 H new ATOM 0 HA LEU A 3 11.382 -1.203 3.257 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.728 -0.547 3.252 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.635 -0.052 1.573 1.00 0.00 H new ATOM 0 HG LEU A 3 12.119 1.782 2.158 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.643 2.313 4.514 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.965 0.737 4.042 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.455 0.809 5.012 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.707 3.152 3.451 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.599 1.681 3.905 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.531 2.189 2.201 1.00 0.00 H new ATOM 65 N ILE A 4 11.322 0.044 0.206 1.00 0.00 N ATOM 66 CA ILE A 4 10.510 0.820 -0.727 1.00 0.00 C ATOM 67 C ILE A 4 9.257 0.064 -1.165 1.00 0.00 C ATOM 68 O ILE A 4 8.198 0.660 -1.372 1.00 0.00 O ATOM 69 CB ILE A 4 11.349 1.232 -1.950 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.424 2.233 -1.518 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.478 1.814 -3.054 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.873 3.538 -0.975 1.00 0.00 C ATOM 0 H ILE A 4 12.270 -0.141 -0.122 1.00 0.00 H new ATOM 0 HA ILE A 4 10.178 1.717 -0.204 1.00 0.00 H new ATOM 0 HB ILE A 4 11.830 0.342 -2.357 1.00 0.00 H new ATOM 0 HG12 ILE A 4 13.051 1.770 -0.755 1.00 0.00 H new ATOM 0 HG13 ILE A 4 13.067 2.450 -2.371 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.104 2.094 -3.902 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.748 1.070 -3.372 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.958 2.696 -2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.698 4.191 -0.692 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.271 4.026 -1.742 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.254 3.336 -0.101 1.00 0.00 H new ATOM 84 N HIS A 5 9.364 -1.252 -1.256 1.00 0.00 N ATOM 85 CA HIS A 5 8.241 -2.076 -1.695 1.00 0.00 C ATOM 86 C HIS A 5 7.241 -2.242 -0.565 1.00 0.00 C ATOM 87 O HIS A 5 6.075 -2.561 -0.789 1.00 0.00 O ATOM 88 CB HIS A 5 8.728 -3.439 -2.188 1.00 0.00 C ATOM 89 CG HIS A 5 9.723 -3.334 -3.297 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.442 -3.650 -4.607 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.005 -2.911 -3.279 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.513 -3.426 -5.348 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.475 -2.977 -4.565 1.00 0.00 N ATOM 0 H HIS A 5 10.212 -1.774 -1.034 1.00 0.00 H new ATOM 0 HA HIS A 5 7.747 -1.573 -2.527 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.175 -3.982 -1.356 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.873 -4.024 -2.528 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.558 -2.582 -2.412 1.00 0.00 H new ATOM 0 HE1 HIS A 5 10.588 -3.584 -6.414 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.415 -2.721 -4.867 1.00 0.00 H new ATOM 102 N ALA A 6 7.707 -1.999 0.649 1.00 0.00 N ATOM 103 CA ALA A 6 6.855 -2.028 1.817 1.00 0.00 C ATOM 104 C ALA A 6 6.204 -0.675 1.970 1.00 0.00 C ATOM 105 O ALA A 6 5.052 -0.563 2.372 1.00 0.00 O ATOM 106 CB ALA A 6 7.669 -2.364 3.050 1.00 0.00 C ATOM 0 H ALA A 6 8.683 -1.777 0.848 1.00 0.00 H new ATOM 0 HA ALA A 6 6.089 -2.794 1.699 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.016 -2.383 3.923 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.134 -3.342 2.924 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.443 -1.610 3.192 1.00 0.00 H new ATOM 112 N VAL A 7 6.980 0.348 1.636 1.00 0.00 N ATOM 113 CA VAL A 7 6.517 1.720 1.630 1.00 0.00 C ATOM 114 C VAL A 7 5.389 1.912 0.639 1.00 0.00 C ATOM 115 O VAL A 7 4.277 2.272 1.010 1.00 0.00 O ATOM 116 CB VAL A 7 7.671 2.683 1.278 1.00 0.00 C ATOM 117 CG1 VAL A 7 7.156 4.069 0.903 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.648 2.761 2.432 1.00 0.00 C ATOM 0 H VAL A 7 7.956 0.243 1.360 1.00 0.00 H new ATOM 0 HA VAL A 7 6.150 1.944 2.631 1.00 0.00 H new ATOM 0 HB VAL A 7 8.188 2.288 0.403 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.998 4.717 0.662 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.499 3.991 0.037 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.602 4.491 1.742 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.459 3.442 2.176 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.133 3.127 3.320 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.056 1.770 2.631 1.00 0.00 H new ATOM 128 N ARG A 8 5.679 1.657 -0.623 1.00 0.00 N ATOM 129 CA ARG A 8 4.707 1.861 -1.678 1.00 0.00 C ATOM 130 C ARG A 8 3.517 0.935 -1.498 1.00 0.00 C ATOM 131 O ARG A 8 2.374 1.342 -1.682 1.00 0.00 O ATOM 132 CB ARG A 8 5.369 1.665 -3.034 1.00 0.00 C ATOM 133 CG ARG A 8 6.452 2.694 -3.309 1.00 0.00 C ATOM 134 CD ARG A 8 7.085 2.498 -4.677 1.00 0.00 C ATOM 135 NE ARG A 8 6.127 2.676 -5.770 1.00 0.00 N ATOM 136 CZ ARG A 8 6.458 2.620 -7.061 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.717 2.402 -7.417 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.533 2.796 -7.996 1.00 0.00 N ATOM 0 H ARG A 8 6.583 1.307 -0.942 1.00 0.00 H new ATOM 0 HA ARG A 8 4.332 2.883 -1.626 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.802 0.666 -3.082 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.612 1.722 -3.816 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.026 3.695 -3.246 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.221 2.626 -2.540 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.905 3.205 -4.799 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.515 1.498 -4.735 1.00 0.00 H new ATOM 0 HE ARG A 8 5.151 2.853 -5.531 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.435 2.277 -6.703 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.968 2.360 -8.405 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.565 2.975 -7.729 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.790 2.752 -8.982 1.00 0.00 H new ATOM 152 N GLY A 9 3.788 -0.294 -1.085 1.00 0.00 N ATOM 153 CA GLY A 9 2.721 -1.238 -0.812 1.00 0.00 C ATOM 154 C GLY A 9 1.940 -0.873 0.436 1.00 0.00 C ATOM 155 O GLY A 9 0.880 -1.437 0.701 1.00 0.00 O ATOM 0 H GLY A 9 4.729 -0.656 -0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.043 -1.275 -1.665 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.142 -2.237 -0.696 1.00 0.00 H new ATOM 159 N TYR A 10 2.466 0.075 1.198 1.00 0.00 N ATOM 160 CA TYR A 10 1.815 0.560 2.400 1.00 0.00 C ATOM 161 C TYR A 10 0.750 1.593 2.050 1.00 0.00 C ATOM 162 O TYR A 10 -0.427 1.399 2.348 1.00 0.00 O ATOM 163 CB TYR A 10 2.874 1.139 3.357 1.00 0.00 C ATOM 164 CG TYR A 10 2.418 2.288 4.226 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.962 3.550 4.044 1.00 0.00 C ATOM 166 CD2 TYR A 10 1.467 2.119 5.225 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.575 4.616 4.828 1.00 0.00 C ATOM 168 CE2 TYR A 10 1.070 3.183 6.013 1.00 0.00 C ATOM 169 CZ TYR A 10 1.630 4.428 5.811 1.00 0.00 C ATOM 170 OH TYR A 10 1.244 5.488 6.596 1.00 0.00 O ATOM 0 H TYR A 10 3.357 0.528 0.998 1.00 0.00 H new ATOM 0 HA TYR A 10 1.312 -0.266 2.902 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.228 0.337 4.005 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.727 1.472 2.766 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.703 3.701 3.273 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.032 1.144 5.388 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.010 5.592 4.672 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.326 3.041 6.783 1.00 0.00 H new ATOM 0 HH TYR A 10 0.569 5.189 7.241 1.00 0.00 H new ATOM 180 N TRP A 11 1.143 2.677 1.393 1.00 0.00 N ATOM 181 CA TRP A 11 0.200 3.754 1.133 1.00 0.00 C ATOM 182 C TRP A 11 -0.704 3.457 -0.063 1.00 0.00 C ATOM 183 O TRP A 11 -1.887 3.781 -0.031 1.00 0.00 O ATOM 184 CB TRP A 11 0.899 5.116 0.988 1.00 0.00 C ATOM 185 CG TRP A 11 1.953 5.200 -0.073 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.231 4.731 -0.001 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.835 5.841 -1.350 1.00 0.00 C ATOM 188 NE1 TRP A 11 3.910 5.026 -1.157 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.075 5.704 -2.001 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.801 6.511 -2.009 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.309 6.210 -3.275 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.033 7.014 -3.275 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.279 6.863 -3.896 1.00 0.00 C ATOM 0 H TRP A 11 2.087 2.832 1.038 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.443 3.815 2.011 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.141 5.871 0.781 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.353 5.374 1.945 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.649 4.203 0.844 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.880 4.779 -1.354 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.163 6.634 -1.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.268 6.092 -3.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.240 7.532 -3.794 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.430 7.270 -4.885 1.00 0.00 H new ATOM 204 N LEU A 12 -0.174 2.810 -1.096 1.00 0.00 N ATOM 205 CA LEU A 12 -0.974 2.495 -2.282 1.00 0.00 C ATOM 206 C LEU A 12 -2.128 1.558 -1.941 1.00 0.00 C ATOM 207 O LEU A 12 -3.182 1.604 -2.573 1.00 0.00 O ATOM 208 CB LEU A 12 -0.108 1.866 -3.372 1.00 0.00 C ATOM 209 CG LEU A 12 0.947 2.792 -3.969 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.865 2.027 -4.909 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.281 3.945 -4.702 1.00 0.00 C ATOM 0 H LEU A 12 0.795 2.495 -1.140 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.386 3.434 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.391 0.990 -2.958 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.757 1.514 -4.174 1.00 0.00 H new ATOM 0 HG LEU A 12 1.550 3.195 -3.156 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.610 2.707 -5.323 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.367 1.231 -4.359 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.278 1.595 -5.719 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.045 4.598 -5.123 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.344 3.553 -5.504 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.336 4.511 -4.005 1.00 0.00 H new ATOM 223 N THR A 13 -1.925 0.724 -0.934 1.00 0.00 N ATOM 224 CA THR A 13 -2.945 -0.231 -0.514 1.00 0.00 C ATOM 225 C THR A 13 -3.899 0.407 0.495 1.00 0.00 C ATOM 226 O THR A 13 -4.936 -0.161 0.846 1.00 0.00 O ATOM 227 CB THR A 13 -2.296 -1.487 0.108 1.00 0.00 C ATOM 228 OG1 THR A 13 -3.084 -2.649 -0.184 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.145 -1.352 1.617 1.00 0.00 C ATOM 0 H THR A 13 -1.063 0.687 -0.390 1.00 0.00 H new ATOM 0 HA THR A 13 -3.510 -0.526 -1.398 1.00 0.00 H new ATOM 0 HB THR A 13 -1.304 -1.591 -0.331 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.662 -3.439 0.214 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.685 -2.255 2.019 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.515 -0.492 1.844 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.127 -1.213 2.070 1.00 0.00 H new ATOM 237 N ASN A 14 -3.535 1.585 0.965 1.00 0.00 N ATOM 238 CA ASN A 14 -4.310 2.270 1.986 1.00 0.00 C ATOM 239 C ASN A 14 -5.168 3.401 1.420 1.00 0.00 C ATOM 240 O ASN A 14 -6.322 3.560 1.818 1.00 0.00 O ATOM 241 CB ASN A 14 -3.385 2.802 3.067 1.00 0.00 C ATOM 242 CG ASN A 14 -3.310 1.881 4.269 1.00 0.00 C ATOM 243 OD1 ASN A 14 -4.141 1.952 5.176 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.304 1.023 4.299 1.00 0.00 N ATOM 0 H ASN A 14 -2.705 2.090 0.656 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.996 1.539 2.413 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.386 2.936 2.653 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.732 3.785 3.387 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.197 0.391 5.092 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.636 0.994 3.529 1.00 0.00 H new ATOM 251 N LYS A 15 -4.598 4.194 0.509 1.00 0.00 N ATOM 252 CA LYS A 15 -5.310 5.336 -0.082 1.00 0.00 C ATOM 253 C LYS A 15 -6.562 4.866 -0.792 1.00 0.00 C ATOM 254 O LYS A 15 -7.594 5.534 -0.772 1.00 0.00 O ATOM 255 CB LYS A 15 -4.415 6.075 -1.079 1.00 0.00 C ATOM 256 CG LYS A 15 -3.063 6.459 -0.515 1.00 0.00 C ATOM 257 CD LYS A 15 -3.196 7.410 0.665 1.00 0.00 C ATOM 258 CE LYS A 15 -1.837 7.835 1.197 1.00 0.00 C ATOM 259 NZ LYS A 15 -1.956 8.732 2.376 1.00 0.00 N ATOM 0 H LYS A 15 -3.647 4.069 0.163 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.583 6.015 0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.267 5.446 -1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.928 6.976 -1.415 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.531 5.561 -0.201 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.463 6.928 -1.295 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.760 8.292 0.361 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.764 6.927 1.460 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.262 6.950 1.471 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.282 8.344 0.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.007 8.998 2.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.482 9.588 2.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.463 8.238 3.138 1.00 0.00 H new ATOM 273 N VAL A 16 -6.436 3.717 -1.424 1.00 0.00 N ATOM 274 CA VAL A 16 -7.538 3.058 -2.096 1.00 0.00 C ATOM 275 C VAL A 16 -8.710 2.813 -1.141 1.00 0.00 C ATOM 276 O VAL A 16 -8.600 2.048 -0.179 1.00 0.00 O ATOM 277 CB VAL A 16 -7.056 1.723 -2.699 1.00 0.00 C ATOM 278 CG1 VAL A 16 -6.178 0.986 -1.698 1.00 0.00 C ATOM 279 CG2 VAL A 16 -8.233 0.859 -3.129 1.00 0.00 C ATOM 0 H VAL A 16 -5.554 3.208 -1.486 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.891 3.712 -2.894 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.465 1.939 -3.589 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.842 0.044 -2.133 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.312 1.601 -1.451 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.750 0.784 -0.792 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.863 -0.076 -3.550 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.861 0.644 -2.265 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.818 1.389 -3.880 1.00 0.00 H new ATOM 289 N PRO A 17 -9.838 3.492 -1.378 1.00 0.00 N ATOM 290 CA PRO A 17 -11.047 3.303 -0.587 1.00 0.00 C ATOM 291 C PRO A 17 -11.660 1.932 -0.818 1.00 0.00 C ATOM 292 O PRO A 17 -12.063 1.586 -1.934 1.00 0.00 O ATOM 293 CB PRO A 17 -11.986 4.406 -1.086 1.00 0.00 C ATOM 294 CG PRO A 17 -11.491 4.741 -2.449 1.00 0.00 C ATOM 295 CD PRO A 17 -10.008 4.510 -2.421 1.00 0.00 C ATOM 0 HA PRO A 17 -10.851 3.358 0.484 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -13.020 4.062 -1.114 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -11.957 5.276 -0.430 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -11.969 4.115 -3.202 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -11.720 5.776 -2.703 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.638 4.162 -3.385 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.464 5.424 -2.182 1.00 0.00 H new ATOM 303 N ILE A 18 -11.737 1.156 0.244 1.00 0.00 N ATOM 304 CA ILE A 18 -12.293 -0.186 0.172 1.00 0.00 C ATOM 305 C ILE A 18 -13.800 -0.157 0.414 1.00 0.00 C ATOM 306 O ILE A 18 -14.351 -0.982 1.144 1.00 0.00 O ATOM 307 CB ILE A 18 -11.609 -1.139 1.180 1.00 0.00 C ATOM 308 CG1 ILE A 18 -11.661 -0.559 2.599 1.00 0.00 C ATOM 309 CG2 ILE A 18 -10.168 -1.399 0.759 1.00 0.00 C ATOM 310 CD1 ILE A 18 -11.066 -1.471 3.651 1.00 0.00 C ATOM 0 H ILE A 18 -11.420 1.431 1.174 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.103 -0.566 -0.832 1.00 0.00 H new ATOM 0 HB ILE A 18 -12.149 -2.086 1.183 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.129 0.392 2.613 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -12.699 -0.348 2.858 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -9.695 -2.071 1.475 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -10.155 -1.856 -0.231 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -9.621 -0.456 0.731 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -11.138 -0.994 4.629 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -11.612 -2.414 3.666 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -10.019 -1.662 3.417 1.00 0.00 H new ATOM 322 N LYS A 19 -14.459 0.797 -0.219 1.00 0.00 N ATOM 323 CA LYS A 19 -15.893 0.980 -0.054 1.00 0.00 C ATOM 324 C LYS A 19 -16.647 0.469 -1.269 1.00 0.00 C ATOM 325 O LYS A 19 -17.871 0.544 -1.336 1.00 0.00 O ATOM 326 CB LYS A 19 -16.214 2.450 0.166 1.00 0.00 C ATOM 327 CG LYS A 19 -15.634 3.010 1.454 1.00 0.00 C ATOM 328 CD LYS A 19 -16.084 4.440 1.700 1.00 0.00 C ATOM 329 CE LYS A 19 -17.593 4.534 1.871 1.00 0.00 C ATOM 330 NZ LYS A 19 -18.092 3.659 2.968 1.00 0.00 N ATOM 0 H LYS A 19 -14.022 1.462 -0.857 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.208 0.408 0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.832 3.027 -0.676 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -17.296 2.580 0.177 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.939 2.384 2.292 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.546 2.974 1.408 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.592 4.828 2.592 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.773 5.068 0.865 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.869 5.568 2.079 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.081 4.256 0.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.080 3.902 3.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.038 2.664 2.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.508 3.799 3.817 1.00 0.00 H new ATOM 344 N ARG A 20 -15.903 -0.046 -2.225 1.00 0.00 N ATOM 345 CA ARG A 20 -16.476 -0.600 -3.434 1.00 0.00 C ATOM 346 C ARG A 20 -16.741 -2.092 -3.231 1.00 0.00 C ATOM 347 O ARG A 20 -16.296 -2.670 -2.236 1.00 0.00 O ATOM 348 CB ARG A 20 -15.511 -0.379 -4.602 1.00 0.00 C ATOM 349 CG ARG A 20 -15.045 1.061 -4.756 1.00 0.00 C ATOM 350 CD ARG A 20 -16.214 2.015 -4.949 1.00 0.00 C ATOM 351 NE ARG A 20 -15.768 3.393 -5.139 1.00 0.00 N ATOM 352 CZ ARG A 20 -16.565 4.458 -5.068 1.00 0.00 C ATOM 353 NH1 ARG A 20 -17.854 4.315 -4.787 1.00 0.00 N ATOM 354 NH2 ARG A 20 -16.066 5.670 -5.275 1.00 0.00 N ATOM 0 H ARG A 20 -14.885 -0.093 -2.186 1.00 0.00 H new ATOM 0 HA ARG A 20 -17.419 -0.103 -3.661 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -14.640 -1.019 -4.466 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -15.997 -0.694 -5.526 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.477 1.356 -3.874 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.370 1.136 -5.609 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -16.800 1.701 -5.813 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -16.872 1.963 -4.082 1.00 0.00 H new ATOM 0 HE ARG A 20 -14.780 3.550 -5.339 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -18.240 3.385 -4.624 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -18.458 5.135 -4.734 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -15.075 5.784 -5.488 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -16.673 6.488 -5.221 1.00 0.00 H new ATOM 368 N PRO A 21 -17.467 -2.742 -4.156 1.00 0.00 N ATOM 369 CA PRO A 21 -17.776 -4.162 -4.053 1.00 0.00 C ATOM 370 C PRO A 21 -16.677 -5.027 -4.659 1.00 0.00 C ATOM 371 O PRO A 21 -16.943 -6.057 -5.282 1.00 0.00 O ATOM 372 CB PRO A 21 -19.076 -4.286 -4.846 1.00 0.00 C ATOM 373 CG PRO A 21 -19.028 -3.194 -5.866 1.00 0.00 C ATOM 374 CD PRO A 21 -18.046 -2.154 -5.376 1.00 0.00 C ATOM 0 HA PRO A 21 -17.862 -4.503 -3.021 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -19.154 -5.264 -5.321 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -19.944 -4.178 -4.196 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -18.718 -3.588 -6.834 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -20.016 -2.754 -6.003 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -17.278 -1.950 -6.122 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -18.543 -1.207 -5.164 1.00 0.00 H new ATOM 382 N SER A 22 -15.441 -4.593 -4.470 1.00 0.00 N ATOM 383 CA SER A 22 -14.284 -5.286 -5.002 1.00 0.00 C ATOM 384 C SER A 22 -13.118 -5.158 -4.030 1.00 0.00 C ATOM 385 O SER A 22 -12.763 -6.162 -3.382 1.00 0.00 O ATOM 386 CB SER A 22 -13.916 -4.704 -6.370 1.00 0.00 C ATOM 387 OG SER A 22 -13.778 -3.294 -6.299 1.00 0.00 O ATOM 388 OXT SER A 22 -12.595 -4.035 -3.881 1.00 0.00 O ATOM 0 H SER A 22 -15.214 -3.750 -3.943 1.00 0.00 H new ATOM 0 HA SER A 22 -14.517 -6.343 -5.127 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.984 -5.148 -6.720 1.00 0.00 H new ATOM 0 HB3 SER A 22 -14.685 -4.962 -7.098 1.00 0.00 H new ATOM 0 HG SER A 22 -13.333 -3.051 -5.460 1.00 0.00 H new TER 394 SER A 22