USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 hydrogens (1 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 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 6 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0194) USER MOD Single : A 10 LYS NZ :NH3+ 169:sc= -0.594 (180deg=-0.926) USER MOD Single : A 14 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0752) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 3.129 -0.609 4.275 1.00 0.00 N ATOM 2 CA PRO A 1 4.374 -1.389 4.088 1.00 0.00 C ATOM 3 C PRO A 1 4.852 -1.250 2.645 1.00 0.00 C ATOM 4 O PRO A 1 6.047 -1.096 2.397 1.00 0.00 O ATOM 5 CB PRO A 1 4.078 -2.853 4.407 1.00 0.00 C ATOM 6 CG PRO A 1 2.714 -2.843 5.024 1.00 0.00 C ATOM 7 CD PRO A 1 2.016 -1.554 4.562 1.00 0.00 C ATOM 0 H2 PRO A 1 2.924 -0.064 3.438 1.00 0.00 H new ATOM 0 H3 PRO A 1 3.238 0.053 5.043 1.00 0.00 H new ATOM 0 HA PRO A 1 5.157 -1.019 4.750 1.00 0.00 H new ATOM 0 HB2 PRO A 1 4.100 -3.466 3.506 1.00 0.00 H new ATOM 0 HB3 PRO A 1 4.819 -3.266 5.092 1.00 0.00 H new ATOM 0 HG2 PRO A 1 2.146 -3.720 4.715 1.00 0.00 H new ATOM 0 HG3 PRO A 1 2.783 -2.875 6.111 1.00 0.00 H new ATOM 0 HD2 PRO A 1 1.406 -1.729 3.676 1.00 0.00 H new ATOM 0 HD3 PRO A 1 1.353 -1.163 5.334 1.00 0.00 H new ATOM 17 N MET A 2 3.920 -1.304 1.694 1.00 0.00 N ATOM 18 CA MET A 2 4.284 -1.185 0.286 1.00 0.00 C ATOM 19 C MET A 2 5.121 0.069 0.067 1.00 0.00 C ATOM 20 O MET A 2 6.125 0.038 -0.651 1.00 0.00 O ATOM 21 CB MET A 2 3.027 -1.144 -0.588 1.00 0.00 C ATOM 22 CG MET A 2 2.454 -2.557 -0.725 1.00 0.00 C ATOM 23 SD MET A 2 1.737 -3.079 0.851 1.00 0.00 S ATOM 24 CE MET A 2 0.857 -4.537 0.235 1.00 0.00 C ATOM 0 H MET A 2 2.923 -1.427 1.870 1.00 0.00 H new ATOM 0 HA MET A 2 4.874 -2.056 0.002 1.00 0.00 H new ATOM 0 HB2 MET A 2 2.284 -0.480 -0.145 1.00 0.00 H new ATOM 0 HB3 MET A 2 3.268 -0.741 -1.572 1.00 0.00 H new ATOM 0 HG2 MET A 2 1.694 -2.578 -1.506 1.00 0.00 H new ATOM 0 HG3 MET A 2 3.239 -3.251 -1.026 1.00 0.00 H new ATOM 0 HE1 MET A 2 0.334 -5.022 1.059 1.00 0.00 H new ATOM 0 HE2 MET A 2 0.136 -4.233 -0.524 1.00 0.00 H new ATOM 0 HE3 MET A 2 1.571 -5.235 -0.202 1.00 0.00 H new ATOM 34 N ALA A 3 4.724 1.162 0.704 1.00 0.00 N ATOM 35 CA ALA A 3 5.476 2.404 0.584 1.00 0.00 C ATOM 36 C ALA A 3 6.825 2.214 1.250 1.00 0.00 C ATOM 37 O ALA A 3 7.867 2.554 0.691 1.00 0.00 O ATOM 38 CB ALA A 3 4.731 3.559 1.259 1.00 0.00 C ATOM 0 H ALA A 3 3.898 1.215 1.301 1.00 0.00 H new ATOM 0 HA ALA A 3 5.600 2.649 -0.471 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.312 4.476 1.157 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.758 3.691 0.785 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.592 3.334 2.316 1.00 0.00 H new ATOM 44 N ARG A 4 6.796 1.635 2.443 1.00 0.00 N ATOM 45 CA ARG A 4 8.024 1.370 3.172 1.00 0.00 C ATOM 46 C ARG A 4 8.928 0.495 2.315 1.00 0.00 C ATOM 47 O ARG A 4 10.126 0.744 2.209 1.00 0.00 O ATOM 48 CB ARG A 4 7.712 0.675 4.504 1.00 0.00 C ATOM 49 CG ARG A 4 9.012 0.279 5.223 1.00 0.00 C ATOM 50 CD ARG A 4 9.947 1.482 5.323 1.00 0.00 C ATOM 51 NE ARG A 4 9.229 2.636 5.840 1.00 0.00 N ATOM 52 CZ ARG A 4 9.233 2.939 7.139 1.00 0.00 C ATOM 53 NH1 ARG A 4 8.647 4.021 7.554 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 9.794 2.136 7.999 1.00 0.00 N ATOM 0 H ARG A 4 5.943 1.343 2.921 1.00 0.00 H new ATOM 0 HA ARG A 4 8.530 2.310 3.391 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.126 1.340 5.139 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.104 -0.212 4.324 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.784 -0.098 6.220 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.504 -0.529 4.682 1.00 0.00 H new ATOM 0 HD2 ARG A 4 10.787 1.245 5.976 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.361 1.712 4.341 1.00 0.00 H new ATOM 0 HE ARG A 4 8.709 3.229 5.193 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.184 4.638 6.887 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.650 4.254 8.547 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.232 1.272 7.680 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.795 2.372 8.991 1.00 0.00 H new ATOM 68 N ASN A 5 8.338 -0.518 1.689 1.00 0.00 N ATOM 69 CA ASN A 5 9.099 -1.408 0.824 1.00 0.00 C ATOM 70 C ASN A 5 9.922 -0.581 -0.149 1.00 0.00 C ATOM 71 O ASN A 5 11.117 -0.824 -0.332 1.00 0.00 O ATOM 72 CB ASN A 5 8.158 -2.335 0.044 1.00 0.00 C ATOM 73 CG ASN A 5 8.969 -3.287 -0.820 1.00 0.00 C ATOM 74 OD1 ASN A 5 9.189 -3.024 -2.006 1.00 0.00 O ATOM 75 ND2 ASN A 5 9.426 -4.382 -0.293 1.00 0.00 N ATOM 0 H ASN A 5 7.345 -0.741 1.764 1.00 0.00 H new ATOM 0 HA ASN A 5 9.759 -2.020 1.440 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.534 -2.900 0.736 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.487 -1.745 -0.581 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.971 -5.032 -0.860 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.240 -4.592 0.688 1.00 0.00 H new ATOM 82 N LYS A 6 9.282 0.413 -0.753 1.00 0.00 N ATOM 83 CA LYS A 6 9.976 1.284 -1.690 1.00 0.00 C ATOM 84 C LYS A 6 11.011 2.110 -0.937 1.00 0.00 C ATOM 85 O LYS A 6 12.170 2.194 -1.346 1.00 0.00 O ATOM 86 CB LYS A 6 8.985 2.213 -2.408 1.00 0.00 C ATOM 87 CG LYS A 6 9.352 2.322 -3.895 1.00 0.00 C ATOM 88 CD LYS A 6 10.803 2.795 -4.034 1.00 0.00 C ATOM 89 CE LYS A 6 11.050 3.305 -5.456 1.00 0.00 C ATOM 90 NZ LYS A 6 10.961 2.174 -6.422 1.00 0.00 N1+ ATOM 0 H LYS A 6 8.296 0.633 -0.613 1.00 0.00 H new ATOM 0 HA LYS A 6 10.472 0.670 -2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.971 1.828 -2.302 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.001 3.201 -1.948 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.226 1.355 -4.383 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.682 3.021 -4.395 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.007 3.587 -3.314 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.485 1.975 -3.809 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.317 4.070 -5.710 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.033 3.772 -5.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.213 2.510 -7.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.618 1.420 -6.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.990 1.801 -6.432 1.00 0.00 H new ATOM 104 N ILE A 7 10.589 2.705 0.175 1.00 0.00 N ATOM 105 CA ILE A 7 11.495 3.514 0.984 1.00 0.00 C ATOM 106 C ILE A 7 12.669 2.660 1.446 1.00 0.00 C ATOM 107 O ILE A 7 13.810 3.118 1.469 1.00 0.00 O ATOM 108 CB ILE A 7 10.751 4.099 2.195 1.00 0.00 C ATOM 109 CG1 ILE A 7 9.696 5.098 1.702 1.00 0.00 C ATOM 110 CG2 ILE A 7 11.740 4.813 3.120 1.00 0.00 C ATOM 111 CD1 ILE A 7 9.078 5.826 2.897 1.00 0.00 C ATOM 0 H ILE A 7 9.636 2.644 0.534 1.00 0.00 H new ATOM 0 HA ILE A 7 11.871 4.340 0.380 1.00 0.00 H new ATOM 0 HB ILE A 7 10.267 3.293 2.747 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.152 5.817 1.022 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.921 4.576 1.141 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.205 5.225 3.976 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.490 4.103 3.468 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.230 5.620 2.575 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.329 6.535 2.544 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.607 5.101 3.561 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.857 6.362 3.439 1.00 0.00 H new ATOM 123 N LEU A 8 12.385 1.412 1.796 1.00 0.00 N ATOM 124 CA LEU A 8 13.432 0.498 2.235 1.00 0.00 C ATOM 125 C LEU A 8 14.494 0.397 1.154 1.00 0.00 C ATOM 126 O LEU A 8 15.696 0.450 1.433 1.00 0.00 O ATOM 127 CB LEU A 8 12.832 -0.889 2.516 1.00 0.00 C ATOM 128 CG LEU A 8 13.931 -1.965 2.510 1.00 0.00 C ATOM 129 CD1 LEU A 8 14.983 -1.640 3.572 1.00 0.00 C ATOM 130 CD2 LEU A 8 13.310 -3.329 2.823 1.00 0.00 C ATOM 0 H LEU A 8 11.447 1.012 1.785 1.00 0.00 H new ATOM 0 HA LEU A 8 13.884 0.876 3.152 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.326 -0.884 3.481 1.00 0.00 H new ATOM 0 HB3 LEU A 8 12.080 -1.125 1.763 1.00 0.00 H new ATOM 0 HG LEU A 8 14.402 -1.988 1.527 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.758 -2.406 3.562 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.429 -0.669 3.357 1.00 0.00 H new ATOM 0 HD13 LEU A 8 14.512 -1.613 4.555 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.088 -4.092 2.819 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.838 -3.297 3.805 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.561 -3.570 2.068 1.00 0.00 H new ATOM 142 N GLY A 9 14.050 0.269 -0.089 1.00 0.00 N ATOM 143 CA GLY A 9 14.983 0.180 -1.199 1.00 0.00 C ATOM 144 C GLY A 9 15.923 1.369 -1.165 1.00 0.00 C ATOM 145 O GLY A 9 17.106 1.253 -1.485 1.00 0.00 O ATOM 0 H GLY A 9 13.065 0.225 -0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.551 -0.748 -1.137 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.440 0.159 -2.144 1.00 0.00 H new ATOM 149 N LYS A 10 15.387 2.511 -0.748 1.00 0.00 N ATOM 150 CA LYS A 10 16.179 3.728 -0.649 1.00 0.00 C ATOM 151 C LYS A 10 17.337 3.492 0.308 1.00 0.00 C ATOM 152 O LYS A 10 18.457 3.962 0.087 1.00 0.00 O ATOM 153 CB LYS A 10 15.305 4.884 -0.131 1.00 0.00 C ATOM 154 CG LYS A 10 15.574 6.166 -0.932 1.00 0.00 C ATOM 155 CD LYS A 10 16.588 7.044 -0.188 1.00 0.00 C ATOM 156 CE LYS A 10 15.851 8.070 0.682 1.00 0.00 C ATOM 157 NZ LYS A 10 15.088 7.362 1.749 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.410 2.618 -0.474 1.00 0.00 H new ATOM 0 HA LYS A 10 16.564 3.992 -1.634 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.252 4.614 -0.209 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.512 5.058 0.925 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.955 5.914 -1.921 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.644 6.715 -1.079 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.233 6.423 0.434 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.232 7.556 -0.903 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.564 8.762 1.129 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.173 8.663 0.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.743 8.053 2.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.279 6.864 1.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.709 6.674 2.222 1.00 0.00 H new ATOM 171 N ILE A 11 17.059 2.746 1.371 1.00 0.00 N ATOM 172 CA ILE A 11 18.072 2.430 2.366 1.00 0.00 C ATOM 173 C ILE A 11 19.052 1.397 1.813 1.00 0.00 C ATOM 174 O ILE A 11 20.239 1.406 2.147 1.00 0.00 O ATOM 175 CB ILE A 11 17.404 1.883 3.633 1.00 0.00 C ATOM 176 CG1 ILE A 11 16.247 2.804 4.061 1.00 0.00 C ATOM 177 CG2 ILE A 11 18.433 1.818 4.767 1.00 0.00 C ATOM 178 CD1 ILE A 11 16.790 4.200 4.379 1.00 0.00 C ATOM 0 H ILE A 11 16.139 2.349 1.564 1.00 0.00 H new ATOM 0 HA ILE A 11 18.619 3.340 2.611 1.00 0.00 H new ATOM 0 HB ILE A 11 17.016 0.886 3.424 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.504 2.865 3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.745 2.391 4.936 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.958 1.429 5.668 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.253 1.161 4.477 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.821 2.817 4.964 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.969 4.850 4.682 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.516 4.132 5.189 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.272 4.613 3.493 1.00 0.00 H new ATOM 190 N LEU A 12 18.552 0.504 0.968 1.00 0.00 N ATOM 191 CA LEU A 12 19.405 -0.526 0.395 1.00 0.00 C ATOM 192 C LEU A 12 20.564 0.106 -0.360 1.00 0.00 C ATOM 193 O LEU A 12 21.713 -0.332 -0.241 1.00 0.00 O ATOM 194 CB LEU A 12 18.603 -1.444 -0.539 1.00 0.00 C ATOM 195 CG LEU A 12 17.752 -2.412 0.291 1.00 0.00 C ATOM 196 CD1 LEU A 12 16.934 -3.305 -0.644 1.00 0.00 C ATOM 197 CD2 LEU A 12 18.665 -3.280 1.168 1.00 0.00 C ATOM 0 H LEU A 12 17.577 0.472 0.669 1.00 0.00 H new ATOM 0 HA LEU A 12 19.803 -1.129 1.211 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.963 -0.847 -1.189 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.280 -2.003 -1.185 1.00 0.00 H new ATOM 0 HG LEU A 12 17.076 -1.843 0.930 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.329 -3.993 -0.053 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.282 -2.686 -1.260 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.607 -3.873 -1.286 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.058 -3.967 1.757 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.345 -3.849 0.534 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.242 -2.641 1.837 1.00 0.00 H new ATOM 209 N ARG A 13 20.271 1.152 -1.120 1.00 0.00 N ATOM 210 CA ARG A 13 21.317 1.842 -1.861 1.00 0.00 C ATOM 211 C ARG A 13 22.371 2.333 -0.875 1.00 0.00 C ATOM 212 O ARG A 13 23.558 2.427 -1.199 1.00 0.00 O ATOM 213 CB ARG A 13 20.736 3.024 -2.655 1.00 0.00 C ATOM 214 CG ARG A 13 19.227 2.839 -2.879 1.00 0.00 C ATOM 215 CD ARG A 13 18.940 1.576 -3.710 1.00 0.00 C ATOM 216 NE ARG A 13 20.075 1.230 -4.562 1.00 0.00 N ATOM 217 CZ ARG A 13 19.913 0.484 -5.660 1.00 0.00 C ATOM 218 NH1 ARG A 13 20.945 0.185 -6.398 1.00 0.00 N1+ ATOM 219 NH2 ARG A 13 18.722 0.048 -5.988 1.00 0.00 N ATOM 0 H ARG A 13 19.334 1.536 -1.239 1.00 0.00 H new ATOM 0 HA ARG A 13 21.769 1.154 -2.575 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.917 3.954 -2.117 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.244 3.108 -3.616 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.720 2.768 -1.917 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.822 3.713 -3.389 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.716 0.743 -3.044 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.056 1.737 -4.327 1.00 0.00 H new ATOM 0 HE ARG A 13 21.007 1.563 -4.315 1.00 0.00 H new ATOM 0 HH11 ARG A 13 21.873 0.520 -6.137 1.00 0.00 H new ATOM 0 HH12 ARG A 13 20.825 -0.384 -7.236 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.917 0.277 -5.406 1.00 0.00 H new ATOM 0 HH22 ARG A 13 18.600 -0.521 -6.826 1.00 0.00 H new ATOM 233 N LYS A 14 21.929 2.615 0.351 1.00 0.00 N ATOM 234 CA LYS A 14 22.840 3.058 1.397 1.00 0.00 C ATOM 235 C LYS A 14 23.685 1.875 1.833 1.00 0.00 C ATOM 236 O LYS A 14 24.902 1.982 1.984 1.00 0.00 O ATOM 237 CB LYS A 14 22.072 3.606 2.603 1.00 0.00 C ATOM 238 CG LYS A 14 20.877 4.444 2.133 1.00 0.00 C ATOM 239 CD LYS A 14 21.370 5.815 1.656 1.00 0.00 C ATOM 240 CE LYS A 14 21.119 5.980 0.150 1.00 0.00 C ATOM 241 NZ LYS A 14 22.421 6.147 -0.560 1.00 0.00 N1+ ATOM 0 H LYS A 14 20.953 2.544 0.639 1.00 0.00 H new ATOM 0 HA LYS A 14 23.468 3.857 1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 14 21.725 2.783 3.227 1.00 0.00 H new ATOM 0 HB3 LYS A 14 22.734 4.216 3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 14 20.356 3.932 1.324 1.00 0.00 H new ATOM 0 HG3 LYS A 14 20.162 4.566 2.947 1.00 0.00 H new ATOM 0 HD2 LYS A 14 20.857 6.604 2.205 1.00 0.00 H new ATOM 0 HD3 LYS A 14 22.434 5.920 1.867 1.00 0.00 H new ATOM 0 HE2 LYS A 14 20.591 5.109 -0.238 1.00 0.00 H new ATOM 0 HE3 LYS A 14 20.482 6.846 -0.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 22.246 6.459 -1.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 22.997 6.859 -0.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 22.929 5.239 -0.572 1.00 0.00 H new ATOM 255 N ILE A 15 23.024 0.734 2.010 1.00 0.00 N ATOM 256 CA ILE A 15 23.718 -0.481 2.408 1.00 0.00 C ATOM 257 C ILE A 15 24.834 -0.755 1.412 1.00 0.00 C ATOM 258 O ILE A 15 25.956 -1.081 1.793 1.00 0.00 O ATOM 259 CB ILE A 15 22.738 -1.669 2.437 1.00 0.00 C ATOM 260 CG1 ILE A 15 21.612 -1.389 3.448 1.00 0.00 C ATOM 261 CG2 ILE A 15 23.483 -2.948 2.844 1.00 0.00 C ATOM 262 CD1 ILE A 15 22.162 -1.480 4.874 1.00 0.00 C ATOM 0 H ILE A 15 22.017 0.628 1.885 1.00 0.00 H new ATOM 0 HA ILE A 15 24.135 -0.353 3.407 1.00 0.00 H new ATOM 0 HB ILE A 15 22.309 -1.801 1.444 1.00 0.00 H new ATOM 0 HG12 ILE A 15 21.191 -0.399 3.273 1.00 0.00 H new ATOM 0 HG13 ILE A 15 20.803 -2.107 3.314 1.00 0.00 H new ATOM 0 HG21 ILE A 15 22.785 -3.785 2.863 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.275 -3.152 2.124 1.00 0.00 H new ATOM 0 HG23 ILE A 15 23.918 -2.816 3.835 1.00 0.00 H new ATOM 0 HD11 ILE A 15 21.361 -1.281 5.586 1.00 0.00 H new ATOM 0 HD12 ILE A 15 22.561 -2.479 5.047 1.00 0.00 H new ATOM 0 HD13 ILE A 15 22.956 -0.744 5.006 1.00 0.00 H new ATOM 274 N ALA A 16 24.522 -0.587 0.133 1.00 0.00 N ATOM 275 CA ALA A 16 25.515 -0.792 -0.910 1.00 0.00 C ATOM 276 C ALA A 16 26.698 0.141 -0.664 1.00 0.00 C ATOM 277 O ALA A 16 27.856 -0.278 -0.704 1.00 0.00 O ATOM 278 CB ALA A 16 24.903 -0.500 -2.279 1.00 0.00 C ATOM 0 H ALA A 16 23.599 -0.312 -0.203 1.00 0.00 H new ATOM 0 HA ALA A 16 25.854 -1.828 -0.890 1.00 0.00 H new ATOM 0 HB1 ALA A 16 25.654 -0.656 -3.054 1.00 0.00 H new ATOM 0 HB2 ALA A 16 24.060 -1.169 -2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.558 0.534 -2.311 1.00 0.00 H new ATOM 284 N ALA A 17 26.388 1.410 -0.396 1.00 0.00 N ATOM 285 CA ALA A 17 27.427 2.399 -0.124 1.00 0.00 C ATOM 286 C ALA A 17 28.130 2.048 1.172 1.00 0.00 C ATOM 287 O ALA A 17 29.348 2.174 1.289 1.00 0.00 O ATOM 288 CB ALA A 17 26.823 3.804 -0.017 1.00 0.00 C ATOM 0 H ALA A 17 25.435 1.773 -0.362 1.00 0.00 H new ATOM 0 HA ALA A 17 28.142 2.391 -0.947 1.00 0.00 H new ATOM 0 HB1 ALA A 17 27.614 4.526 0.186 1.00 0.00 H new ATOM 0 HB2 ALA A 17 26.330 4.060 -0.955 1.00 0.00 H new ATOM 0 HB3 ALA A 17 26.095 3.826 0.794 1.00 0.00 H new ATOM 294 N PHE A 18 27.354 1.592 2.146 1.00 0.00 N ATOM 295 CA PHE A 18 27.909 1.200 3.427 1.00 0.00 C ATOM 296 C PHE A 18 28.802 -0.020 3.228 1.00 0.00 C ATOM 297 O PHE A 18 29.928 -0.065 3.719 1.00 0.00 O ATOM 298 CB PHE A 18 26.764 0.899 4.408 1.00 0.00 C ATOM 299 CG PHE A 18 27.121 -0.238 5.339 1.00 0.00 C ATOM 300 CD1 PHE A 18 26.254 -1.332 5.468 1.00 0.00 C ATOM 301 CD2 PHE A 18 28.304 -0.196 6.081 1.00 0.00 C ATOM 302 CE1 PHE A 18 26.570 -2.376 6.343 1.00 0.00 C ATOM 303 CE2 PHE A 18 28.621 -1.243 6.951 1.00 0.00 C ATOM 304 CZ PHE A 18 27.755 -2.333 7.085 1.00 0.00 C ATOM 0 H PHE A 18 26.342 1.486 2.071 1.00 0.00 H new ATOM 0 HA PHE A 18 28.511 2.007 3.845 1.00 0.00 H new ATOM 0 HB2 PHE A 18 26.538 1.792 4.991 1.00 0.00 H new ATOM 0 HB3 PHE A 18 25.862 0.646 3.851 1.00 0.00 H new ATOM 0 HD1 PHE A 18 25.342 -1.369 4.891 1.00 0.00 H new ATOM 0 HD2 PHE A 18 28.974 0.646 5.982 1.00 0.00 H new ATOM 0 HE1 PHE A 18 25.899 -3.216 6.446 1.00 0.00 H new ATOM 0 HE2 PHE A 18 29.537 -1.210 7.521 1.00 0.00 H new ATOM 0 HZ PHE A 18 28.001 -3.140 7.760 1.00 0.00 H new ATOM 314 N LYS A 19 28.299 -0.995 2.483 1.00 0.00 N ATOM 315 CA LYS A 19 29.065 -2.201 2.202 1.00 0.00 C ATOM 316 C LYS A 19 30.153 -1.896 1.177 1.00 0.00 C ATOM 317 O LYS A 19 30.224 -2.537 0.126 1.00 0.00 O ATOM 318 CB LYS A 19 28.137 -3.295 1.662 1.00 0.00 C ATOM 319 CG LYS A 19 27.315 -3.879 2.811 1.00 0.00 C ATOM 320 CD LYS A 19 28.077 -5.049 3.443 1.00 0.00 C ATOM 321 CE LYS A 19 27.215 -5.700 4.526 1.00 0.00 C ATOM 322 NZ LYS A 19 27.974 -6.812 5.162 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.369 -0.975 2.064 1.00 0.00 H new ATOM 0 HA LYS A 19 29.529 -2.550 3.124 1.00 0.00 H new ATOM 0 HB2 LYS A 19 27.475 -2.882 0.900 1.00 0.00 H new ATOM 0 HB3 LYS A 19 28.723 -4.080 1.184 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.121 -3.111 3.560 1.00 0.00 H new ATOM 0 HG3 LYS A 19 26.347 -4.218 2.443 1.00 0.00 H new ATOM 0 HD2 LYS A 19 28.334 -5.783 2.679 1.00 0.00 H new ATOM 0 HD3 LYS A 19 29.014 -4.695 3.874 1.00 0.00 H new ATOM 0 HE2 LYS A 19 26.935 -4.961 5.276 1.00 0.00 H new ATOM 0 HE3 LYS A 19 26.290 -6.079 4.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 27.389 -7.255 5.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 28.220 -7.521 4.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 28.845 -6.438 5.590 1.00 0.00 H new HETATM 336 N NH2 A 20 30.998 -0.933 1.410 1.00 0.00 N TER 338 NH2 A 20