USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 240 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 15 LYS NZ :NH3+ -132:sc= 1.15 (180deg=0) USER MOD Set 1.2: A 17 HIS : no HE2:sc= 0.664 K(o=1.8,f=-6.1!) USER MOD Set 1.3: A 22 THR OG1 : rot 180:sc= -0.017 USER MOD Single : A 23 TYR OH : rot 180:sc=-0.00654 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -13.6! C(o=-14!,f=-17!) USER MOD Single : A 29 SER OG : rot -30:sc= 0.176 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 39:sc= 1.01 USER MOD Single : A 33 GLN : amide:sc= -0.273 X(o=-0.27,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N LEU A 9 6.177 -2.621 -3.635 1.00 0.00 N ATOM 74 CA LEU A 9 6.975 -1.752 -2.778 1.00 0.00 C ATOM 75 C LEU A 9 8.142 -2.517 -2.162 1.00 0.00 C ATOM 76 O LEU A 9 8.023 -3.684 -1.788 1.00 0.00 O ATOM 77 CB LEU A 9 6.104 -1.152 -1.673 1.00 0.00 C ATOM 78 CG LEU A 9 4.743 -0.611 -2.111 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.924 -0.184 -0.903 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.916 0.552 -3.077 1.00 0.00 C ATOM 0 HA LEU A 9 7.377 -0.947 -3.393 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.941 -1.915 -0.912 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.659 -0.342 -1.200 1.00 0.00 H new ATOM 0 HG LEU A 9 4.206 -1.408 -2.625 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.959 0.198 -1.235 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.769 -1.041 -0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.456 0.597 -0.360 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.937 0.924 -3.378 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.473 1.351 -2.588 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.462 0.215 -3.958 1.00 0.00 H new ATOM 92 N PRO A 10 9.298 -1.845 -2.052 1.00 0.00 N ATOM 93 CA PRO A 10 10.508 -2.442 -1.479 1.00 0.00 C ATOM 94 C PRO A 10 10.386 -2.673 0.023 1.00 0.00 C ATOM 95 O PRO A 10 9.452 -2.203 0.673 1.00 0.00 O ATOM 96 CB PRO A 10 11.591 -1.401 -1.773 1.00 0.00 C ATOM 97 CG PRO A 10 10.854 -0.111 -1.890 1.00 0.00 C ATOM 98 CD PRO A 10 9.512 -0.452 -2.477 1.00 0.00 C ATOM 0 HA PRO A 10 10.716 -3.425 -1.902 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.331 -1.363 -0.974 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.127 -1.636 -2.693 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.744 0.365 -0.916 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.392 0.590 -2.528 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.730 0.207 -2.101 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.513 -0.359 -3.563 1.00 0.00 H new ATOM 106 N PRO A 11 11.350 -3.413 0.590 1.00 0.00 N ATOM 107 CA PRO A 11 11.372 -3.721 2.023 1.00 0.00 C ATOM 108 C PRO A 11 11.677 -2.494 2.876 1.00 0.00 C ATOM 109 O PRO A 11 12.815 -2.028 2.925 1.00 0.00 O ATOM 110 CB PRO A 11 12.498 -4.751 2.146 1.00 0.00 C ATOM 111 CG PRO A 11 13.390 -4.479 0.985 1.00 0.00 C ATOM 112 CD PRO A 11 12.494 -4.005 -0.125 1.00 0.00 C ATOM 0 HA PRO A 11 10.406 -4.080 2.378 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.033 -4.642 3.090 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.108 -5.769 2.116 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.135 -3.724 1.234 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.933 -5.377 0.691 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.993 -3.273 -0.760 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.183 -4.827 -0.770 1.00 0.00 H new ATOM 120 N GLY A 12 10.653 -1.976 3.546 1.00 0.00 N ATOM 121 CA GLY A 12 10.833 -0.807 4.388 1.00 0.00 C ATOM 122 C GLY A 12 9.602 0.077 4.424 1.00 0.00 C ATOM 123 O GLY A 12 9.448 0.900 5.326 1.00 0.00 O ATOM 0 H GLY A 12 9.702 -2.344 3.521 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.076 -1.127 5.401 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.682 -0.228 4.024 1.00 0.00 H new ATOM 127 N TRP A 13 8.725 -0.094 3.441 1.00 0.00 N ATOM 128 CA TRP A 13 7.502 0.697 3.363 1.00 0.00 C ATOM 129 C TRP A 13 6.456 0.180 4.345 1.00 0.00 C ATOM 130 O TRP A 13 6.560 -0.941 4.843 1.00 0.00 O ATOM 131 CB TRP A 13 6.941 0.669 1.941 1.00 0.00 C ATOM 132 CG TRP A 13 7.741 1.488 0.972 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.706 1.034 0.118 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.645 2.900 0.759 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.216 2.081 -0.612 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.582 3.235 -0.238 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.859 3.913 1.313 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.751 4.541 -0.691 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.029 5.209 0.863 1.00 0.00 C ATOM 140 CH2 TRP A 13 7.968 5.513 -0.131 1.00 0.00 C ATOM 0 H TRP A 13 8.838 -0.772 2.688 1.00 0.00 H new ATOM 0 HA TRP A 13 7.747 1.725 3.629 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.906 -0.363 1.592 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.915 1.036 1.955 1.00 0.00 H new ATOM 0 HD1 TRP A 13 9.021 0.005 0.030 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.948 2.010 -1.318 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.132 3.688 2.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.474 4.778 -1.457 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.428 6.001 1.285 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.076 6.535 -0.462 1.00 0.00 H new ATOM 151 N ARG A 14 5.448 1.002 4.618 1.00 0.00 N ATOM 152 CA ARG A 14 4.384 0.627 5.542 1.00 0.00 C ATOM 153 C ARG A 14 3.084 1.344 5.193 1.00 0.00 C ATOM 154 O ARG A 14 3.051 2.569 5.070 1.00 0.00 O ATOM 155 CB ARG A 14 4.789 0.953 6.980 1.00 0.00 C ATOM 156 CG ARG A 14 5.612 -0.139 7.644 1.00 0.00 C ATOM 157 CD ARG A 14 6.209 0.335 8.960 1.00 0.00 C ATOM 158 NE ARG A 14 7.096 -0.663 9.551 1.00 0.00 N ATOM 159 CZ ARG A 14 7.488 -0.639 10.819 1.00 0.00 C ATOM 160 NH1 ARG A 14 7.074 0.328 11.626 1.00 0.00 N ATOM 161 NH2 ARG A 14 8.296 -1.584 11.283 1.00 0.00 N ATOM 0 H ARG A 14 5.346 1.932 4.212 1.00 0.00 H new ATOM 0 HA ARG A 14 4.222 -0.447 5.453 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.360 1.881 6.986 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.890 1.128 7.571 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.984 -1.012 7.822 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.411 -0.453 6.973 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.763 1.259 8.795 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.406 0.566 9.660 1.00 0.00 H new ATOM 0 HE ARG A 14 7.433 -1.420 8.957 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.453 1.056 11.273 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.377 0.344 12.600 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.616 -2.330 10.665 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.597 -1.565 12.257 1.00 0.00 H new ATOM 175 N LYS A 15 2.013 0.573 5.033 1.00 0.00 N ATOM 176 CA LYS A 15 0.709 1.133 4.698 1.00 0.00 C ATOM 177 C LYS A 15 -0.057 1.520 5.960 1.00 0.00 C ATOM 178 O LYS A 15 -0.450 0.658 6.746 1.00 0.00 O ATOM 179 CB LYS A 15 -0.106 0.129 3.881 1.00 0.00 C ATOM 180 CG LYS A 15 -1.580 0.483 3.778 1.00 0.00 C ATOM 181 CD LYS A 15 -2.226 -0.168 2.566 1.00 0.00 C ATOM 182 CE LYS A 15 -2.581 -1.622 2.838 1.00 0.00 C ATOM 183 NZ LYS A 15 -3.902 -1.754 3.513 1.00 0.00 N ATOM 0 H LYS A 15 2.023 -0.442 5.130 1.00 0.00 H new ATOM 0 HA LYS A 15 0.869 2.031 4.102 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.314 0.063 2.877 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.009 -0.858 4.332 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.096 0.162 4.683 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.692 1.565 3.714 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.126 0.382 2.292 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.547 -0.111 1.716 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.597 -2.174 1.898 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.809 -2.074 3.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.813 -2.396 4.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.219 -0.820 3.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.597 -2.139 2.843 1.00 0.00 H new ATOM 197 N ILE A 16 -0.264 2.820 6.145 1.00 0.00 N ATOM 198 CA ILE A 16 -0.986 3.319 7.310 1.00 0.00 C ATOM 199 C ILE A 16 -2.411 3.719 6.944 1.00 0.00 C ATOM 200 O ILE A 16 -2.698 4.051 5.793 1.00 0.00 O ATOM 201 CB ILE A 16 -0.270 4.529 7.938 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.247 4.336 7.888 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.736 4.734 9.372 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.758 3.315 8.879 1.00 0.00 C ATOM 0 H ILE A 16 0.057 3.546 5.504 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.015 2.507 8.036 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.522 5.420 7.363 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.533 4.029 6.882 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.733 5.292 8.080 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.221 5.593 9.803 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.811 4.912 9.383 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.510 3.844 9.959 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.841 3.230 8.788 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.503 3.630 9.891 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.299 2.348 8.674 1.00 0.00 H new ATOM 216 N HIS A 17 -3.300 3.686 7.931 1.00 0.00 N ATOM 217 CA HIS A 17 -4.697 4.046 7.714 1.00 0.00 C ATOM 218 C HIS A 17 -5.132 5.141 8.684 1.00 0.00 C ATOM 219 O HIS A 17 -5.297 4.896 9.879 1.00 0.00 O ATOM 220 CB HIS A 17 -5.594 2.820 7.877 1.00 0.00 C ATOM 221 CG HIS A 17 -5.288 1.721 6.905 1.00 0.00 C ATOM 222 ND1 HIS A 17 -5.122 0.406 7.284 1.00 0.00 N ATOM 223 CD2 HIS A 17 -5.120 1.748 5.562 1.00 0.00 C ATOM 224 CE1 HIS A 17 -4.862 -0.329 6.217 1.00 0.00 C ATOM 225 NE2 HIS A 17 -4.856 0.461 5.159 1.00 0.00 N ATOM 0 H HIS A 17 -3.078 3.414 8.889 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.795 4.425 6.697 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.490 2.436 8.892 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.634 3.122 7.756 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -5.189 0.055 8.239 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -5.182 2.619 4.926 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.685 -1.394 6.211 1.00 0.00 H new ATOM 233 N ASP A 18 -5.314 6.349 8.162 1.00 0.00 N ATOM 234 CA ASP A 18 -5.730 7.482 8.981 1.00 0.00 C ATOM 235 C ASP A 18 -7.057 8.050 8.488 1.00 0.00 C ATOM 236 O ASP A 18 -7.529 7.704 7.406 1.00 0.00 O ATOM 237 CB ASP A 18 -4.657 8.571 8.965 1.00 0.00 C ATOM 238 CG ASP A 18 -5.068 9.800 9.752 1.00 0.00 C ATOM 239 OD1 ASP A 18 -5.742 10.677 9.171 1.00 0.00 O ATOM 240 OD2 ASP A 18 -4.718 9.884 10.947 1.00 0.00 O ATOM 0 H ASP A 18 -5.180 6.569 7.175 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.864 7.130 10.004 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.731 8.171 9.379 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.448 8.856 7.934 1.00 0.00 H new ATOM 245 N ALA A 19 -7.656 8.924 9.292 1.00 0.00 N ATOM 246 CA ALA A 19 -8.927 9.540 8.938 1.00 0.00 C ATOM 247 C ALA A 19 -8.859 10.186 7.557 1.00 0.00 C ATOM 248 O ALA A 19 -9.859 10.251 6.843 1.00 0.00 O ATOM 249 CB ALA A 19 -9.324 10.571 9.985 1.00 0.00 C ATOM 0 H ALA A 19 -7.280 9.220 10.193 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.685 8.758 8.908 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.276 11.023 9.707 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.423 10.085 10.955 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.558 11.344 10.043 1.00 0.00 H new ATOM 255 N ALA A 20 -7.674 10.662 7.189 1.00 0.00 N ATOM 256 CA ALA A 20 -7.476 11.301 5.895 1.00 0.00 C ATOM 257 C ALA A 20 -7.581 10.287 4.761 1.00 0.00 C ATOM 258 O ALA A 20 -8.223 10.544 3.744 1.00 0.00 O ATOM 259 CB ALA A 20 -6.127 12.002 5.854 1.00 0.00 C ATOM 0 H ALA A 20 -6.837 10.617 7.770 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.263 12.043 5.759 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.992 12.475 4.881 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.087 12.761 6.635 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.333 11.273 6.016 1.00 0.00 H new ATOM 265 N GLY A 21 -6.946 9.133 4.943 1.00 0.00 N ATOM 266 CA GLY A 21 -6.982 8.099 3.926 1.00 0.00 C ATOM 267 C GLY A 21 -5.915 7.043 4.136 1.00 0.00 C ATOM 268 O GLY A 21 -5.720 6.559 5.251 1.00 0.00 O ATOM 0 H GLY A 21 -6.408 8.896 5.776 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.964 7.625 3.929 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.850 8.554 2.944 1.00 0.00 H new ATOM 272 N THR A 22 -5.222 6.681 3.061 1.00 0.00 N ATOM 273 CA THR A 22 -4.172 5.674 3.131 1.00 0.00 C ATOM 274 C THR A 22 -2.924 6.127 2.382 1.00 0.00 C ATOM 275 O THR A 22 -2.951 6.310 1.164 1.00 0.00 O ATOM 276 CB THR A 22 -4.644 4.328 2.551 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.902 3.961 3.127 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.620 3.234 2.817 1.00 0.00 C ATOM 0 H THR A 22 -5.370 7.071 2.130 1.00 0.00 H new ATOM 0 HA THR A 22 -3.932 5.542 4.186 1.00 0.00 H new ATOM 0 HB THR A 22 -4.758 4.442 1.473 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.196 3.105 2.752 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.976 2.293 2.398 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.671 3.503 2.352 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.478 3.122 3.892 1.00 0.00 H new ATOM 286 N TYR A 23 -1.831 6.306 3.114 1.00 0.00 N ATOM 287 CA TYR A 23 -0.573 6.740 2.519 1.00 0.00 C ATOM 288 C TYR A 23 0.508 5.677 2.693 1.00 0.00 C ATOM 289 O TYR A 23 0.305 4.676 3.380 1.00 0.00 O ATOM 290 CB TYR A 23 -0.114 8.058 3.148 1.00 0.00 C ATOM 291 CG TYR A 23 0.080 7.979 4.645 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.298 7.589 5.188 1.00 0.00 C ATOM 293 CD2 TYR A 23 -0.956 8.294 5.516 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.479 7.515 6.556 1.00 0.00 C ATOM 295 CE2 TYR A 23 -0.783 8.224 6.885 1.00 0.00 C ATOM 296 CZ TYR A 23 0.436 7.834 7.400 1.00 0.00 C ATOM 297 OH TYR A 23 0.613 7.762 8.763 1.00 0.00 O ATOM 0 H TYR A 23 -1.791 6.157 4.122 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.739 6.892 1.453 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.823 8.365 2.684 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.848 8.832 2.926 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.117 7.339 4.530 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.912 8.598 5.116 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.432 7.209 6.962 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.598 8.473 7.549 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.218 8.020 9.215 1.00 0.00 H new ATOM 307 N TYR A 24 1.656 5.904 2.067 1.00 0.00 N ATOM 308 CA TYR A 24 2.770 4.965 2.150 1.00 0.00 C ATOM 309 C TYR A 24 3.992 5.625 2.783 1.00 0.00 C ATOM 310 O TYR A 24 4.508 6.620 2.274 1.00 0.00 O ATOM 311 CB TYR A 24 3.125 4.438 0.758 1.00 0.00 C ATOM 312 CG TYR A 24 2.062 3.543 0.161 1.00 0.00 C ATOM 313 CD1 TYR A 24 1.025 4.074 -0.596 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.097 2.168 0.352 1.00 0.00 C ATOM 315 CE1 TYR A 24 0.051 3.260 -1.142 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.129 1.346 -0.193 1.00 0.00 C ATOM 317 CZ TYR A 24 0.108 1.897 -0.939 1.00 0.00 C ATOM 318 OH TYR A 24 -0.859 1.083 -1.484 1.00 0.00 O ATOM 0 H TYR A 24 1.841 6.729 1.497 1.00 0.00 H new ATOM 0 HA TYR A 24 2.463 4.130 2.780 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.294 5.283 0.091 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.063 3.886 0.816 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.979 5.140 -0.760 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.894 1.734 0.937 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.751 3.689 -1.725 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.172 0.278 -0.036 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.672 0.150 -1.248 1.00 0.00 H new ATOM 328 N TRP A 25 4.449 5.062 3.896 1.00 0.00 N ATOM 329 CA TRP A 25 5.610 5.593 4.600 1.00 0.00 C ATOM 330 C TRP A 25 6.806 4.657 4.461 1.00 0.00 C ATOM 331 O TRP A 25 6.711 3.465 4.756 1.00 0.00 O ATOM 332 CB TRP A 25 5.283 5.808 6.078 1.00 0.00 C ATOM 333 CG TRP A 25 6.472 5.658 6.978 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.669 6.305 6.867 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.578 4.805 8.123 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.513 5.907 7.875 1.00 0.00 N ATOM 337 CE2 TRP A 25 7.868 4.988 8.659 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.709 3.908 8.748 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.307 4.304 9.790 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.146 3.229 9.870 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.435 3.430 10.382 1.00 0.00 C ATOM 0 H TRP A 25 4.033 4.238 4.330 1.00 0.00 H new ATOM 0 HA TRP A 25 5.869 6.552 4.150 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.861 6.805 6.208 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.516 5.095 6.380 1.00 0.00 H new ATOM 0 HD1 TRP A 25 7.916 7.024 6.100 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.466 6.242 8.017 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.713 3.748 8.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.300 4.458 10.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.483 2.532 10.360 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.747 2.885 11.261 1.00 0.00 H new ATOM 352 N HIS A 26 7.931 5.204 4.012 1.00 0.00 N ATOM 353 CA HIS A 26 9.147 4.416 3.835 1.00 0.00 C ATOM 354 C HIS A 26 10.056 4.541 5.053 1.00 0.00 C ATOM 355 O HIS A 26 10.392 5.646 5.479 1.00 0.00 O ATOM 356 CB HIS A 26 9.893 4.865 2.579 1.00 0.00 C ATOM 357 CG HIS A 26 10.669 3.767 1.920 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.520 3.981 0.855 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.722 2.439 2.180 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.060 2.832 0.489 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.594 1.882 1.278 1.00 0.00 N ATOM 0 H HIS A 26 8.027 6.189 3.764 1.00 0.00 H new ATOM 0 HA HIS A 26 8.860 3.370 3.723 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.176 5.271 1.866 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.575 5.674 2.841 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.179 1.916 2.953 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.763 2.694 -0.319 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.842 0.894 1.226 1.00 0.00 H new ATOM 369 N VAL A 27 10.451 3.401 5.611 1.00 0.00 N ATOM 370 CA VAL A 27 11.323 3.383 6.780 1.00 0.00 C ATOM 371 C VAL A 27 12.717 3.895 6.434 1.00 0.00 C ATOM 372 O VAL A 27 13.238 4.820 7.058 1.00 0.00 O ATOM 373 CB VAL A 27 11.440 1.965 7.371 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.789 1.779 8.050 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.302 1.698 8.344 1.00 0.00 C ATOM 0 H VAL A 27 10.181 2.478 5.272 1.00 0.00 H new ATOM 0 HA VAL A 27 10.872 4.042 7.522 1.00 0.00 H new ATOM 0 HB VAL A 27 11.368 1.244 6.557 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.853 0.772 8.461 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.586 1.925 7.321 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.895 2.507 8.854 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.400 0.692 8.752 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.340 2.424 9.156 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.349 1.786 7.822 1.00 0.00 H new ATOM 385 N PRO A 28 13.337 3.280 5.417 1.00 0.00 N ATOM 386 CA PRO A 28 14.679 3.658 4.964 1.00 0.00 C ATOM 387 C PRO A 28 14.699 5.020 4.281 1.00 0.00 C ATOM 388 O PRO A 28 15.507 5.885 4.622 1.00 0.00 O ATOM 389 CB PRO A 28 15.041 2.555 3.965 1.00 0.00 C ATOM 390 CG PRO A 28 13.730 2.046 3.473 1.00 0.00 C ATOM 391 CD PRO A 28 12.776 2.170 4.629 1.00 0.00 C ATOM 0 HA PRO A 28 15.378 3.746 5.795 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.647 2.945 3.147 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.620 1.764 4.441 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.383 2.625 2.617 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.812 1.010 3.145 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.763 2.388 4.292 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.727 1.249 5.210 1.00 0.00 H new ATOM 399 N SER A 29 13.805 5.207 3.316 1.00 0.00 N ATOM 400 CA SER A 29 13.721 6.465 2.584 1.00 0.00 C ATOM 401 C SER A 29 13.016 7.533 3.415 1.00 0.00 C ATOM 402 O SER A 29 12.865 8.674 2.980 1.00 0.00 O ATOM 403 CB SER A 29 12.980 6.261 1.260 1.00 0.00 C ATOM 404 OG SER A 29 13.179 7.361 0.390 1.00 0.00 O ATOM 0 H SER A 29 13.128 4.503 3.023 1.00 0.00 H new ATOM 0 HA SER A 29 14.736 6.803 2.376 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.330 5.347 0.781 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.915 6.133 1.452 1.00 0.00 H new ATOM 0 HG SER A 29 13.309 8.176 0.918 1.00 0.00 H new ATOM 410 N GLY A 30 12.587 7.153 4.614 1.00 0.00 N ATOM 411 CA GLY A 30 11.904 8.087 5.489 1.00 0.00 C ATOM 412 C GLY A 30 11.061 9.088 4.722 1.00 0.00 C ATOM 413 O GLY A 30 10.957 10.250 5.113 1.00 0.00 O ATOM 0 H GLY A 30 12.700 6.214 4.995 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.268 7.534 6.180 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.639 8.621 6.091 1.00 0.00 H new ATOM 417 N SER A 31 10.461 8.637 3.625 1.00 0.00 N ATOM 418 CA SER A 31 9.628 9.503 2.798 1.00 0.00 C ATOM 419 C SER A 31 8.166 9.073 2.862 1.00 0.00 C ATOM 420 O SER A 31 7.860 7.893 3.046 1.00 0.00 O ATOM 421 CB SER A 31 10.116 9.481 1.348 1.00 0.00 C ATOM 422 OG SER A 31 9.740 10.665 0.666 1.00 0.00 O ATOM 0 H SER A 31 10.536 7.677 3.288 1.00 0.00 H new ATOM 0 HA SER A 31 9.706 10.519 3.185 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.201 9.374 1.327 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.701 8.614 0.834 1.00 0.00 H new ATOM 0 HG SER A 31 10.065 10.628 -0.258 1.00 0.00 H new ATOM 428 N THR A 32 7.265 10.037 2.708 1.00 0.00 N ATOM 429 CA THR A 32 5.835 9.760 2.748 1.00 0.00 C ATOM 430 C THR A 32 5.115 10.405 1.568 1.00 0.00 C ATOM 431 O THR A 32 5.023 11.629 1.481 1.00 0.00 O ATOM 432 CB THR A 32 5.201 10.265 4.058 1.00 0.00 C ATOM 433 OG1 THR A 32 5.288 11.693 4.126 1.00 0.00 O ATOM 434 CG2 THR A 32 5.895 9.652 5.266 1.00 0.00 C ATOM 0 H THR A 32 7.500 11.017 2.554 1.00 0.00 H new ATOM 0 HA THR A 32 5.722 8.677 2.691 1.00 0.00 H new ATOM 0 HB THR A 32 4.153 9.964 4.068 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.126 12.073 3.237 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.431 10.023 6.180 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.802 8.567 5.227 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.950 9.927 5.258 1.00 0.00 H new ATOM 442 N GLN A 33 4.609 9.574 0.663 1.00 0.00 N ATOM 443 CA GLN A 33 3.898 10.065 -0.511 1.00 0.00 C ATOM 444 C GLN A 33 2.442 9.613 -0.494 1.00 0.00 C ATOM 445 O GLN A 33 2.082 8.671 0.212 1.00 0.00 O ATOM 446 CB GLN A 33 4.582 9.575 -1.788 1.00 0.00 C ATOM 447 CG GLN A 33 6.034 10.012 -1.907 1.00 0.00 C ATOM 448 CD GLN A 33 6.574 9.863 -3.315 1.00 0.00 C ATOM 449 OE1 GLN A 33 7.331 10.707 -3.795 1.00 0.00 O ATOM 450 NE2 GLN A 33 6.188 8.785 -3.987 1.00 0.00 N ATOM 0 H GLN A 33 4.678 8.558 0.720 1.00 0.00 H new ATOM 0 HA GLN A 33 3.921 11.155 -0.490 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.535 8.487 -1.821 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.028 9.944 -2.651 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.123 11.053 -1.596 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.644 9.422 -1.223 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.559 8.110 -3.551 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.520 8.631 -4.939 1.00 0.00 H new ATOM 459 N TRP A 34 1.608 10.290 -1.276 1.00 0.00 N ATOM 460 CA TRP A 34 0.190 9.957 -1.350 1.00 0.00 C ATOM 461 C TRP A 34 -0.038 8.744 -2.245 1.00 0.00 C ATOM 462 O TRP A 34 -0.884 7.899 -1.954 1.00 0.00 O ATOM 463 CB TRP A 34 -0.608 11.152 -1.876 1.00 0.00 C ATOM 464 CG TRP A 34 -0.660 12.300 -0.915 1.00 0.00 C ATOM 465 CD1 TRP A 34 -0.248 13.582 -1.145 1.00 0.00 C ATOM 466 CD2 TRP A 34 -1.153 12.270 0.429 1.00 0.00 C ATOM 467 NE1 TRP A 34 -0.455 14.350 -0.026 1.00 0.00 N ATOM 468 CE2 TRP A 34 -1.009 13.570 0.954 1.00 0.00 C ATOM 469 CE3 TRP A 34 -1.703 11.274 1.239 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -1.395 13.895 2.252 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -2.085 11.598 2.527 1.00 0.00 C ATOM 472 CH2 TRP A 34 -1.931 12.899 3.023 1.00 0.00 C ATOM 0 H TRP A 34 1.889 11.072 -1.867 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.154 9.713 -0.345 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.166 11.491 -2.813 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.625 10.830 -2.102 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.178 13.939 -2.071 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.232 15.342 0.061 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.828 10.268 0.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -1.276 14.897 2.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.510 10.835 3.162 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.241 13.121 4.033 1.00 0.00 H new ATOM 483 N GLN A 35 0.722 8.665 -3.332 1.00 0.00 N ATOM 484 CA GLN A 35 0.601 7.553 -4.269 1.00 0.00 C ATOM 485 C GLN A 35 1.474 6.380 -3.838 1.00 0.00 C ATOM 486 O GLN A 35 2.131 6.432 -2.798 1.00 0.00 O ATOM 487 CB GLN A 35 0.989 8.003 -5.679 1.00 0.00 C ATOM 488 CG GLN A 35 0.161 9.169 -6.195 1.00 0.00 C ATOM 489 CD GLN A 35 0.748 9.792 -7.447 1.00 0.00 C ATOM 490 OE1 GLN A 35 1.632 10.646 -7.373 1.00 0.00 O ATOM 491 NE2 GLN A 35 0.258 9.367 -8.606 1.00 0.00 N ATOM 0 H GLN A 35 1.427 9.356 -3.586 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.439 7.225 -4.273 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.042 8.285 -5.684 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.881 7.161 -6.363 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.852 8.826 -6.405 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.085 9.929 -5.417 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.474 8.657 -8.621 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.614 9.750 -9.482 1.00 0.00 H new ATOM 500 N ARG A 36 1.477 5.323 -4.643 1.00 0.00 N ATOM 501 CA ARG A 36 2.268 4.136 -4.344 1.00 0.00 C ATOM 502 C ARG A 36 3.716 4.323 -4.785 1.00 0.00 C ATOM 503 O ARG A 36 4.010 4.532 -5.963 1.00 0.00 O ATOM 504 CB ARG A 36 1.667 2.909 -5.033 1.00 0.00 C ATOM 505 CG ARG A 36 0.638 2.178 -4.186 1.00 0.00 C ATOM 506 CD ARG A 36 -0.413 1.498 -5.051 1.00 0.00 C ATOM 507 NE ARG A 36 -0.950 0.298 -4.417 1.00 0.00 N ATOM 508 CZ ARG A 36 -0.246 -0.812 -4.229 1.00 0.00 C ATOM 509 NH1 ARG A 36 1.018 -0.873 -4.624 1.00 0.00 N ATOM 510 NH2 ARG A 36 -0.805 -1.864 -3.644 1.00 0.00 N ATOM 0 H ARG A 36 0.940 5.265 -5.508 1.00 0.00 H new ATOM 0 HA ARG A 36 2.252 3.982 -3.265 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.201 3.220 -5.968 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.470 2.218 -5.291 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.138 1.434 -3.566 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.154 2.883 -3.510 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.225 2.197 -5.251 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.025 1.234 -6.014 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.920 0.313 -4.101 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.451 -0.066 -5.073 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.557 -1.727 -4.479 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.777 -1.821 -3.338 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.263 -2.716 -3.500 1.00 0.00 H new ATOM 524 N PRO A 37 4.644 4.247 -3.820 1.00 0.00 N ATOM 525 CA PRO A 37 6.078 4.405 -4.085 1.00 0.00 C ATOM 526 C PRO A 37 6.655 3.230 -4.868 1.00 0.00 C ATOM 527 O PRO A 37 6.137 2.115 -4.806 1.00 0.00 O ATOM 528 CB PRO A 37 6.691 4.467 -2.684 1.00 0.00 C ATOM 529 CG PRO A 37 5.727 3.737 -1.814 1.00 0.00 C ATOM 530 CD PRO A 37 4.365 4.000 -2.395 1.00 0.00 C ATOM 0 HA PRO A 37 6.286 5.283 -4.696 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.676 4.000 -2.662 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.820 5.498 -2.354 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.946 2.669 -1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.787 4.089 -0.784 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.698 3.149 -2.258 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.886 4.859 -1.924 1.00 0.00 H new ATOM 538 N THR A 38 7.731 3.488 -5.604 1.00 0.00 N ATOM 539 CA THR A 38 8.379 2.453 -6.400 1.00 0.00 C ATOM 540 C THR A 38 9.866 2.365 -6.081 1.00 0.00 C ATOM 541 O THR A 38 10.499 3.365 -5.741 1.00 0.00 O ATOM 542 CB THR A 38 8.202 2.712 -7.908 1.00 0.00 C ATOM 543 OG1 THR A 38 8.647 4.033 -8.234 1.00 0.00 O ATOM 544 CG2 THR A 38 6.748 2.544 -8.319 1.00 0.00 C ATOM 0 H THR A 38 8.173 4.405 -5.665 1.00 0.00 H new ATOM 0 HA THR A 38 7.899 1.509 -6.143 1.00 0.00 H new ATOM 0 HB THR A 38 8.802 1.983 -8.452 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.533 4.189 -9.195 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.648 2.732 -9.388 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.422 1.528 -8.097 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.130 3.252 -7.767 1.00 0.00 H new ATOM 552 N TRP A 39 10.421 1.163 -6.195 1.00 0.00 N ATOM 553 CA TRP A 39 11.837 0.946 -5.919 1.00 0.00 C ATOM 554 C TRP A 39 12.666 2.153 -6.342 1.00 0.00 C ATOM 555 O TRP A 39 13.154 2.910 -5.502 1.00 0.00 O ATOM 556 CB TRP A 39 12.332 -0.308 -6.643 1.00 0.00 C ATOM 557 CG TRP A 39 11.823 -1.581 -6.040 1.00 0.00 C ATOM 558 CD1 TRP A 39 10.626 -2.188 -6.293 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.497 -2.405 -5.082 1.00 0.00 C ATOM 560 NE1 TRP A 39 10.514 -3.338 -5.550 1.00 0.00 N ATOM 561 CE2 TRP A 39 11.649 -3.494 -4.799 1.00 0.00 C ATOM 562 CE3 TRP A 39 13.734 -2.329 -4.436 1.00 0.00 C ATOM 563 CZ2 TRP A 39 12.000 -4.496 -3.899 1.00 0.00 C ATOM 564 CZ3 TRP A 39 14.080 -3.324 -3.542 1.00 0.00 C ATOM 565 CH2 TRP A 39 13.217 -4.396 -3.281 1.00 0.00 C ATOM 0 H TRP A 39 9.913 0.325 -6.476 1.00 0.00 H new ATOM 0 HA TRP A 39 11.955 0.807 -4.844 1.00 0.00 H new ATOM 0 HB2 TRP A 39 12.025 -0.261 -7.688 1.00 0.00 H new ATOM 0 HB3 TRP A 39 13.422 -0.319 -6.632 1.00 0.00 H new ATOM 0 HD1 TRP A 39 9.877 -1.818 -6.977 1.00 0.00 H new ATOM 0 HE1 TRP A 39 9.715 -3.973 -5.556 1.00 0.00 H new ATOM 0 HE3 TRP A 39 14.407 -1.508 -4.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 11.336 -5.323 -3.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 15.033 -3.274 -3.036 1.00 0.00 H new ATOM 0 HH2 TRP A 39 13.518 -5.159 -2.578 1.00 0.00 H new