USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 246 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 LYS N :NH3+ 172:sc= 0 (180deg=-0.063) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0.11) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.417 X(o=-0.42,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -18.010 8.239 2.237 1.00 0.00 N ATOM 2 CA LYS A 1 -18.870 7.104 1.808 1.00 0.00 C ATOM 3 C LYS A 1 -18.241 6.346 0.643 1.00 0.00 C ATOM 4 O LYS A 1 -18.395 6.729 -0.516 1.00 0.00 O ATOM 5 CB LYS A 1 -20.238 7.659 1.401 1.00 0.00 C ATOM 6 CG LYS A 1 -21.178 7.878 2.576 1.00 0.00 C ATOM 7 CD LYS A 1 -22.284 6.834 2.612 1.00 0.00 C ATOM 8 CE LYS A 1 -23.639 7.444 2.282 1.00 0.00 C ATOM 9 NZ LYS A 1 -24.472 6.531 1.453 1.00 0.00 N ATOM 0 H1 LYS A 1 -18.520 8.816 2.936 1.00 0.00 H new ATOM 0 H2 LYS A 1 -17.136 7.870 2.664 1.00 0.00 H new ATOM 0 H3 LYS A 1 -17.771 8.825 1.412 1.00 0.00 H new ATOM 0 HA LYS A 1 -18.979 6.402 2.635 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -20.096 8.605 0.878 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -20.705 6.972 0.696 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -20.612 7.841 3.507 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -21.618 8.873 2.510 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -22.059 6.039 1.901 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -22.321 6.376 3.600 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -24.167 7.678 3.207 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -23.494 8.385 1.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -25.386 6.983 1.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -23.980 6.328 0.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -24.632 5.643 1.969 1.00 0.00 H new ATOM 25 N ARG A 2 -17.533 5.266 0.961 1.00 0.00 N ATOM 26 CA ARG A 2 -16.881 4.453 -0.058 1.00 0.00 C ATOM 27 C ARG A 2 -17.286 2.989 0.076 1.00 0.00 C ATOM 28 O ARG A 2 -16.805 2.279 0.959 1.00 0.00 O ATOM 29 CB ARG A 2 -15.361 4.584 0.052 1.00 0.00 C ATOM 30 CG ARG A 2 -14.886 6.015 0.246 1.00 0.00 C ATOM 31 CD ARG A 2 -14.763 6.368 1.719 1.00 0.00 C ATOM 32 NE ARG A 2 -13.376 6.334 2.176 1.00 0.00 N ATOM 33 CZ ARG A 2 -12.500 7.312 1.958 1.00 0.00 C ATOM 34 NH1 ARG A 2 -12.862 8.402 1.293 1.00 0.00 N ATOM 35 NH2 ARG A 2 -11.257 7.201 2.409 1.00 0.00 N ATOM 0 H ARG A 2 -17.397 4.935 1.916 1.00 0.00 H new ATOM 0 HA ARG A 2 -17.201 4.813 -1.036 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -15.012 3.978 0.888 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -14.903 4.177 -0.850 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -13.921 6.148 -0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -15.584 6.699 -0.236 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -15.177 7.362 1.889 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -15.357 5.670 2.310 1.00 0.00 H new ATOM 0 HE ARG A 2 -13.060 5.513 2.692 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -13.817 8.494 0.946 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.186 9.148 1.129 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -10.973 6.367 2.922 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.585 7.950 2.242 1.00 0.00 H new ATOM 49 N PHE A 3 -18.175 2.542 -0.806 1.00 0.00 N ATOM 50 CA PHE A 3 -18.647 1.162 -0.785 1.00 0.00 C ATOM 51 C PHE A 3 -17.629 0.229 -1.432 1.00 0.00 C ATOM 52 O PHE A 3 -17.706 -0.059 -2.625 1.00 0.00 O ATOM 53 CB PHE A 3 -19.991 1.050 -1.507 1.00 0.00 C ATOM 54 CG PHE A 3 -21.143 1.602 -0.718 1.00 0.00 C ATOM 55 CD1 PHE A 3 -21.417 2.961 -0.726 1.00 0.00 C ATOM 56 CD2 PHE A 3 -21.951 0.764 0.033 1.00 0.00 C ATOM 57 CE1 PHE A 3 -22.476 3.473 -0.002 1.00 0.00 C ATOM 58 CE2 PHE A 3 -23.013 1.271 0.761 1.00 0.00 C ATOM 59 CZ PHE A 3 -23.274 2.627 0.743 1.00 0.00 C ATOM 0 H PHE A 3 -18.583 3.116 -1.544 1.00 0.00 H new ATOM 0 HA PHE A 3 -18.776 0.864 0.255 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -19.928 1.577 -2.459 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -20.186 0.002 -1.735 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -20.795 3.627 -1.305 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -21.750 -0.297 0.051 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -22.680 4.533 -0.018 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -23.636 0.608 1.342 1.00 0.00 H new ATOM 0 HZ PHE A 3 -24.102 3.026 1.311 1.00 0.00 H new ATOM 69 N TRP A 4 -16.677 -0.244 -0.634 1.00 0.00 N ATOM 70 CA TRP A 4 -15.645 -1.147 -1.126 1.00 0.00 C ATOM 71 C TRP A 4 -14.848 -1.743 0.035 1.00 0.00 C ATOM 72 O TRP A 4 -14.417 -1.019 0.934 1.00 0.00 O ATOM 73 CB TRP A 4 -14.703 -0.404 -2.083 1.00 0.00 C ATOM 74 CG TRP A 4 -14.445 -1.113 -3.370 1.00 0.00 C ATOM 75 CD1 TRP A 4 -14.962 -2.301 -3.741 1.00 0.00 C ATOM 76 CD2 TRP A 4 -13.609 -0.679 -4.449 1.00 0.00 C ATOM 77 NE1 TRP A 4 -14.510 -2.655 -4.988 1.00 0.00 N ATOM 78 CE2 TRP A 4 -13.674 -1.671 -5.446 1.00 0.00 C ATOM 79 CE3 TRP A 4 -12.814 0.449 -4.671 1.00 0.00 C ATOM 80 CZ2 TRP A 4 -12.973 -1.568 -6.645 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -12.119 0.551 -5.862 1.00 0.00 C ATOM 82 CH2 TRP A 4 -12.202 -0.454 -6.836 1.00 0.00 C ATOM 0 H TRP A 4 -16.600 -0.016 0.357 1.00 0.00 H new ATOM 0 HA TRP A 4 -16.131 -1.960 -1.665 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -15.126 0.576 -2.301 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -13.752 -0.235 -1.578 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -15.638 -2.892 -3.141 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -14.756 -3.508 -5.490 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -12.744 1.227 -3.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -13.036 -2.340 -7.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -11.502 1.419 -6.045 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -11.646 -0.347 -7.756 1.00 0.00 H new ATOM 93 N PRO A 5 -14.645 -3.074 0.039 1.00 0.00 N ATOM 94 CA PRO A 5 -13.907 -3.758 1.095 1.00 0.00 C ATOM 95 C PRO A 5 -12.413 -3.863 0.800 1.00 0.00 C ATOM 96 O PRO A 5 -11.762 -4.828 1.200 1.00 0.00 O ATOM 97 CB PRO A 5 -14.550 -5.140 1.087 1.00 0.00 C ATOM 98 CG PRO A 5 -14.906 -5.381 -0.344 1.00 0.00 C ATOM 99 CD PRO A 5 -15.125 -4.025 -0.980 1.00 0.00 C ATOM 0 HA PRO A 5 -13.960 -3.234 2.049 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -13.862 -5.900 1.458 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -15.433 -5.170 1.726 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -14.109 -5.922 -0.854 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -15.805 -5.992 -0.420 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -14.569 -3.926 -1.912 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -16.176 -3.860 -1.217 1.00 0.00 H new ATOM 107 N LEU A 6 -11.875 -2.870 0.101 1.00 0.00 N ATOM 108 CA LEU A 6 -10.458 -2.862 -0.243 1.00 0.00 C ATOM 109 C LEU A 6 -9.963 -1.441 -0.492 1.00 0.00 C ATOM 110 O LEU A 6 -9.056 -1.224 -1.296 1.00 0.00 O ATOM 111 CB LEU A 6 -10.208 -3.725 -1.481 1.00 0.00 C ATOM 112 CG LEU A 6 -8.842 -4.414 -1.524 1.00 0.00 C ATOM 113 CD1 LEU A 6 -8.937 -5.822 -0.955 1.00 0.00 C ATOM 114 CD2 LEU A 6 -8.307 -4.447 -2.948 1.00 0.00 C ATOM 0 H LEU A 6 -12.397 -2.062 -0.238 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.905 -3.276 0.600 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.985 -4.488 -1.537 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.311 -3.100 -2.368 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.147 -3.842 -0.909 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.957 -6.297 -0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.277 -5.774 0.080 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.646 -6.405 -1.543 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.335 -4.940 -2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.001 -4.996 -3.585 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.201 -3.428 -3.321 1.00 0.00 H new ATOM 126 N VAL A 7 -10.560 -0.478 0.202 1.00 0.00 N ATOM 127 CA VAL A 7 -10.172 0.921 0.050 1.00 0.00 C ATOM 128 C VAL A 7 -8.938 1.246 0.893 1.00 0.00 C ATOM 129 O VAL A 7 -7.983 1.842 0.396 1.00 0.00 O ATOM 130 CB VAL A 7 -11.316 1.880 0.438 1.00 0.00 C ATOM 131 CG1 VAL A 7 -11.017 3.289 -0.051 1.00 0.00 C ATOM 132 CG2 VAL A 7 -12.644 1.387 -0.118 1.00 0.00 C ATOM 0 H VAL A 7 -11.311 -0.639 0.873 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.939 1.065 -1.005 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.392 1.903 1.525 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.834 3.953 0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.090 3.642 0.401 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.912 3.283 -1.136 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -13.437 2.078 0.168 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.585 1.331 -1.205 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -12.862 0.398 0.285 1.00 0.00 H new ATOM 142 N PRO A 8 -8.939 0.860 2.183 1.00 0.00 N ATOM 143 CA PRO A 8 -7.814 1.119 3.079 1.00 0.00 C ATOM 144 C PRO A 8 -6.724 0.056 2.968 1.00 0.00 C ATOM 145 O PRO A 8 -5.554 0.322 3.243 1.00 0.00 O ATOM 146 CB PRO A 8 -8.469 1.068 4.454 1.00 0.00 C ATOM 147 CG PRO A 8 -9.562 0.063 4.308 1.00 0.00 C ATOM 148 CD PRO A 8 -10.031 0.142 2.875 1.00 0.00 C ATOM 0 HA PRO A 8 -7.311 2.059 2.855 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.756 0.771 5.223 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.862 2.043 4.743 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.202 -0.938 4.543 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.380 0.277 4.996 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.189 -0.850 2.451 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.977 0.678 2.793 1.00 0.00 H new ATOM 156 N VAL A 9 -7.118 -1.148 2.566 1.00 0.00 N ATOM 157 CA VAL A 9 -6.176 -2.253 2.422 1.00 0.00 C ATOM 158 C VAL A 9 -5.214 -2.015 1.265 1.00 0.00 C ATOM 159 O VAL A 9 -4.075 -2.482 1.289 1.00 0.00 O ATOM 160 CB VAL A 9 -6.905 -3.591 2.195 1.00 0.00 C ATOM 161 CG1 VAL A 9 -5.943 -4.757 2.362 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.093 -3.727 3.139 1.00 0.00 C ATOM 0 H VAL A 9 -8.083 -1.384 2.334 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.614 -2.305 3.354 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.285 -3.606 1.173 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.475 -5.694 2.198 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.134 -4.668 1.637 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.530 -4.746 3.371 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.592 -4.679 2.961 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.744 -3.688 4.171 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.794 -2.911 2.962 1.00 0.00 H new ATOM 172 N ALA A 10 -5.676 -1.289 0.250 1.00 0.00 N ATOM 173 CA ALA A 10 -4.848 -0.998 -0.914 1.00 0.00 C ATOM 174 C ALA A 10 -3.492 -0.439 -0.501 1.00 0.00 C ATOM 175 O ALA A 10 -2.462 -0.823 -1.048 1.00 0.00 O ATOM 176 CB ALA A 10 -5.555 -0.024 -1.845 1.00 0.00 C ATOM 0 H ALA A 10 -6.615 -0.894 0.211 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.682 -1.935 -1.445 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.921 0.180 -2.708 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.496 -0.460 -2.182 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.756 0.906 -1.314 1.00 0.00 H new ATOM 182 N ILE A 11 -3.499 0.466 0.472 1.00 0.00 N ATOM 183 CA ILE A 11 -2.263 1.070 0.954 1.00 0.00 C ATOM 184 C ILE A 11 -1.582 0.196 2.003 1.00 0.00 C ATOM 185 O ILE A 11 -0.617 0.615 2.644 1.00 0.00 O ATOM 186 CB ILE A 11 -2.508 2.474 1.544 1.00 0.00 C ATOM 187 CG1 ILE A 11 -3.510 3.250 0.687 1.00 0.00 C ATOM 188 CG2 ILE A 11 -1.197 3.240 1.655 1.00 0.00 C ATOM 189 CD1 ILE A 11 -4.937 3.142 1.178 1.00 0.00 C ATOM 0 H ILE A 11 -4.343 0.796 0.940 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.607 1.160 0.088 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.927 2.359 2.543 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.220 4.301 0.666 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.459 2.884 -0.338 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.387 4.228 2.073 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.512 2.697 2.306 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.752 3.344 0.666 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.592 3.717 0.523 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.245 2.097 1.173 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.003 3.535 2.193 1.00 0.00 H new ATOM 201 N ASN A 12 -2.078 -1.025 2.167 1.00 0.00 N ATOM 202 CA ASN A 12 -1.507 -1.960 3.125 1.00 0.00 C ATOM 203 C ASN A 12 -0.753 -3.067 2.396 1.00 0.00 C ATOM 204 O ASN A 12 0.217 -3.621 2.914 1.00 0.00 O ATOM 205 CB ASN A 12 -2.605 -2.562 4.003 1.00 0.00 C ATOM 206 CG ASN A 12 -2.798 -1.795 5.297 1.00 0.00 C ATOM 207 OD1 ASN A 12 -3.756 -1.039 5.446 1.00 0.00 O ATOM 208 ND2 ASN A 12 -1.883 -1.989 6.240 1.00 0.00 N ATOM 0 H ASN A 12 -2.876 -1.390 1.647 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.808 -1.419 3.763 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.543 -2.575 3.448 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.356 -3.598 4.232 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.959 -1.501 7.132 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.105 -2.626 6.072 1.00 0.00 H new ATOM 215 N THR A 13 -1.208 -3.380 1.185 1.00 0.00 N ATOM 216 CA THR A 13 -0.581 -4.416 0.374 1.00 0.00 C ATOM 217 C THR A 13 0.071 -3.818 -0.871 1.00 0.00 C ATOM 218 O THR A 13 0.985 -4.409 -1.447 1.00 0.00 O ATOM 219 CB THR A 13 -1.614 -5.467 -0.035 1.00 0.00 C ATOM 220 OG1 THR A 13 -2.392 -5.866 1.080 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.997 -6.712 -0.634 1.00 0.00 C ATOM 0 H THR A 13 -2.010 -2.929 0.745 1.00 0.00 H new ATOM 0 HA THR A 13 0.195 -4.890 0.975 1.00 0.00 H new ATOM 0 HB THR A 13 -2.230 -4.986 -0.795 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.048 -6.537 0.798 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.785 -7.416 -0.902 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.431 -6.444 -1.526 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.330 -7.174 0.094 1.00 0.00 H new ATOM 229 N VAL A 14 -0.400 -2.641 -1.284 1.00 0.00 N ATOM 230 CA VAL A 14 0.144 -1.972 -2.458 1.00 0.00 C ATOM 231 C VAL A 14 1.188 -0.933 -2.061 1.00 0.00 C ATOM 232 O VAL A 14 2.081 -0.604 -2.841 1.00 0.00 O ATOM 233 CB VAL A 14 -0.963 -1.285 -3.286 1.00 0.00 C ATOM 234 CG1 VAL A 14 -0.440 -0.891 -4.658 1.00 0.00 C ATOM 235 CG2 VAL A 14 -2.178 -2.193 -3.414 1.00 0.00 C ATOM 0 H VAL A 14 -1.155 -2.135 -0.822 1.00 0.00 H new ATOM 0 HA VAL A 14 0.613 -2.742 -3.070 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.268 -0.378 -2.764 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.235 -0.408 -5.226 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.395 -0.200 -4.544 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.104 -1.782 -5.189 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.947 -1.691 -4.001 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.889 -3.119 -3.911 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.569 -2.420 -2.422 1.00 0.00 H new ATOM 245 N ALA A 15 1.069 -0.420 -0.838 1.00 0.00 N ATOM 246 CA ALA A 15 1.998 0.579 -0.334 1.00 0.00 C ATOM 247 C ALA A 15 3.393 -0.010 -0.148 1.00 0.00 C ATOM 248 O ALA A 15 4.397 0.683 -0.316 1.00 0.00 O ATOM 249 CB ALA A 15 1.489 1.154 0.979 1.00 0.00 C ATOM 0 H ALA A 15 0.336 -0.683 -0.180 1.00 0.00 H new ATOM 0 HA ALA A 15 2.066 1.380 -1.070 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.193 1.901 1.346 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.516 1.620 0.820 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.392 0.354 1.713 1.00 0.00 H new ATOM 255 N ALA A 16 3.448 -1.290 0.202 1.00 0.00 N ATOM 256 CA ALA A 16 4.718 -1.974 0.413 1.00 0.00 C ATOM 257 C ALA A 16 5.385 -2.325 -0.911 1.00 0.00 C ATOM 258 O ALA A 16 6.604 -2.230 -1.050 1.00 0.00 O ATOM 259 CB ALA A 16 4.510 -3.226 1.251 1.00 0.00 C ATOM 0 H ALA A 16 2.626 -1.876 0.346 1.00 0.00 H new ATOM 0 HA ALA A 16 5.380 -1.295 0.950 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.467 -3.727 1.401 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.089 -2.951 2.218 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.825 -3.899 0.736 1.00 0.00 H new ATOM 265 N GLY A 17 4.577 -2.733 -1.881 1.00 0.00 N ATOM 266 CA GLY A 17 5.106 -3.094 -3.183 1.00 0.00 C ATOM 267 C GLY A 17 5.892 -1.967 -3.825 1.00 0.00 C ATOM 268 O GLY A 17 6.789 -2.207 -4.632 1.00 0.00 O ATOM 0 H GLY A 17 3.565 -2.821 -1.790 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.749 -3.968 -3.080 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.284 -3.379 -3.839 1.00 0.00 H new ATOM 272 N ILE A 18 5.550 -0.732 -3.471 1.00 0.00 N ATOM 273 CA ILE A 18 6.219 0.434 -4.016 1.00 0.00 C ATOM 274 C ILE A 18 7.013 1.181 -2.947 1.00 0.00 C ATOM 275 O ILE A 18 8.033 1.803 -3.242 1.00 0.00 O ATOM 276 CB ILE A 18 5.215 1.407 -4.660 1.00 0.00 C ATOM 277 CG1 ILE A 18 4.250 0.647 -5.573 1.00 0.00 C ATOM 278 CG2 ILE A 18 5.953 2.492 -5.430 1.00 0.00 C ATOM 279 CD1 ILE A 18 3.311 1.546 -6.350 1.00 0.00 C ATOM 0 H ILE A 18 4.808 -0.517 -2.805 1.00 0.00 H new ATOM 0 HA ILE A 18 6.906 0.066 -4.778 1.00 0.00 H new ATOM 0 HB ILE A 18 4.632 1.885 -3.873 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.827 0.045 -6.275 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.661 -0.044 -4.970 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.231 3.173 -5.881 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.599 3.046 -4.749 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.558 2.035 -6.213 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.658 0.937 -6.975 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.708 2.130 -5.655 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.891 2.220 -6.981 1.00 0.00 H new ATOM 291 N ASN A 19 6.536 1.122 -1.708 1.00 0.00 N ATOM 292 CA ASN A 19 7.201 1.802 -0.602 1.00 0.00 C ATOM 293 C ASN A 19 7.645 0.808 0.468 1.00 0.00 C ATOM 294 O ASN A 19 7.062 0.744 1.551 1.00 0.00 O ATOM 295 CB ASN A 19 6.271 2.852 0.007 1.00 0.00 C ATOM 296 CG ASN A 19 7.016 4.095 0.452 1.00 0.00 C ATOM 297 OD1 ASN A 19 6.648 5.215 0.097 1.00 0.00 O ATOM 298 ND2 ASN A 19 8.073 3.904 1.234 1.00 0.00 N ATOM 0 H ASN A 19 5.693 0.611 -1.445 1.00 0.00 H new ATOM 0 HA ASN A 19 8.090 2.297 -0.994 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.512 3.129 -0.724 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.749 2.420 0.860 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.614 4.703 1.564 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.343 2.958 1.504 1.00 0.00 H new ATOM 305 N LEU A 20 8.683 0.041 0.157 1.00 0.00 N ATOM 306 CA LEU A 20 9.213 -0.948 1.088 1.00 0.00 C ATOM 307 C LEU A 20 10.624 -1.364 0.686 1.00 0.00 C ATOM 308 O LEU A 20 11.537 -1.384 1.511 1.00 0.00 O ATOM 309 CB LEU A 20 8.303 -2.174 1.140 1.00 0.00 C ATOM 310 CG LEU A 20 8.368 -2.975 2.441 1.00 0.00 C ATOM 311 CD1 LEU A 20 7.357 -2.445 3.447 1.00 0.00 C ATOM 312 CD2 LEU A 20 8.129 -4.452 2.169 1.00 0.00 C ATOM 0 H LEU A 20 9.176 0.085 -0.735 1.00 0.00 H new ATOM 0 HA LEU A 20 9.252 -0.495 2.079 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.274 -1.851 0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.561 -2.834 0.312 1.00 0.00 H new ATOM 0 HG LEU A 20 9.365 -2.861 2.866 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.418 -3.028 4.366 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.575 -1.399 3.665 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.353 -2.528 3.032 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.179 -5.007 3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.144 -4.585 1.720 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.892 -4.824 1.486 1.00 0.00 H new ATOM 324 N TYR A 21 10.793 -1.694 -0.590 1.00 0.00 N ATOM 325 CA TYR A 21 12.091 -2.109 -1.109 1.00 0.00 C ATOM 326 C TYR A 21 13.153 -1.049 -0.835 1.00 0.00 C ATOM 327 O TYR A 21 14.197 -1.337 -0.251 1.00 0.00 O ATOM 328 CB TYR A 21 12.001 -2.377 -2.608 1.00 0.00 C ATOM 329 CG TYR A 21 12.889 -3.507 -3.078 1.00 0.00 C ATOM 330 CD1 TYR A 21 14.258 -3.325 -3.226 1.00 0.00 C ATOM 331 CD2 TYR A 21 12.359 -4.757 -3.373 1.00 0.00 C ATOM 332 CE1 TYR A 21 15.073 -4.355 -3.655 1.00 0.00 C ATOM 333 CE2 TYR A 21 13.167 -5.792 -3.803 1.00 0.00 C ATOM 334 CZ TYR A 21 14.523 -5.585 -3.942 1.00 0.00 C ATOM 335 OH TYR A 21 15.331 -6.615 -4.369 1.00 0.00 O ATOM 0 H TYR A 21 10.046 -1.682 -1.285 1.00 0.00 H new ATOM 0 HA TYR A 21 12.380 -3.027 -0.598 1.00 0.00 H new ATOM 0 HB2 TYR A 21 10.967 -2.608 -2.865 1.00 0.00 H new ATOM 0 HB3 TYR A 21 12.268 -1.468 -3.147 1.00 0.00 H new ATOM 0 HD1 TYR A 21 14.693 -2.362 -3.002 1.00 0.00 H new ATOM 0 HD2 TYR A 21 11.297 -4.922 -3.264 1.00 0.00 H new ATOM 0 HE1 TYR A 21 16.136 -4.197 -3.765 1.00 0.00 H new ATOM 0 HE2 TYR A 21 12.739 -6.757 -4.029 1.00 0.00 H new ATOM 0 HH TYR A 21 14.786 -7.414 -4.527 1.00 0.00 H new ATOM 345 N LYS A 22 12.878 0.180 -1.261 1.00 0.00 N ATOM 346 CA LYS A 22 13.809 1.284 -1.063 1.00 0.00 C ATOM 347 C LYS A 22 14.033 1.550 0.422 1.00 0.00 C ATOM 348 O LYS A 22 15.105 1.999 0.828 1.00 0.00 O ATOM 349 CB LYS A 22 13.285 2.548 -1.746 1.00 0.00 C ATOM 350 CG LYS A 22 14.344 3.622 -1.932 1.00 0.00 C ATOM 351 CD LYS A 22 15.051 3.480 -3.271 1.00 0.00 C ATOM 352 CE LYS A 22 16.168 4.499 -3.421 1.00 0.00 C ATOM 353 NZ LYS A 22 15.738 5.683 -4.214 1.00 0.00 N ATOM 0 H LYS A 22 12.018 0.436 -1.746 1.00 0.00 H new ATOM 0 HA LYS A 22 14.763 1.006 -1.510 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.875 2.281 -2.720 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.465 2.957 -1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.881 4.607 -1.866 1.00 0.00 H new ATOM 0 HG3 LYS A 22 15.074 3.559 -1.125 1.00 0.00 H new ATOM 0 HD2 LYS A 22 15.460 2.474 -3.363 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.331 3.606 -4.079 1.00 0.00 H new ATOM 0 HE2 LYS A 22 16.498 4.824 -2.434 1.00 0.00 H new ATOM 0 HE3 LYS A 22 17.025 4.030 -3.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 16.529 6.354 -4.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.447 5.377 -5.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.937 6.146 -3.739 1.00 0.00 H new ATOM 367 N ALA A 23 13.014 1.273 1.231 1.00 0.00 N ATOM 368 CA ALA A 23 13.103 1.484 2.671 1.00 0.00 C ATOM 369 C ALA A 23 14.020 0.458 3.322 1.00 0.00 C ATOM 370 O ALA A 23 14.871 0.802 4.143 1.00 0.00 O ATOM 371 CB ALA A 23 11.718 1.433 3.298 1.00 0.00 C ATOM 0 H ALA A 23 12.118 0.902 0.913 1.00 0.00 H new ATOM 0 HA ALA A 23 13.531 2.472 2.842 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.799 1.592 4.373 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.092 2.212 2.862 1.00 0.00 H new ATOM 0 HB3 ALA A 23 11.268 0.458 3.108 1.00 0.00 H new ATOM 377 N ILE A 24 13.841 -0.802 2.948 1.00 0.00 N ATOM 378 CA ILE A 24 14.650 -1.884 3.491 1.00 0.00 C ATOM 379 C ILE A 24 15.953 -2.056 2.721 1.00 0.00 C ATOM 380 O ILE A 24 16.737 -2.964 2.992 1.00 0.00 O ATOM 381 CB ILE A 24 13.886 -3.215 3.471 1.00 0.00 C ATOM 382 CG1 ILE A 24 12.493 -3.040 4.079 1.00 0.00 C ATOM 383 CG2 ILE A 24 14.665 -4.290 4.213 1.00 0.00 C ATOM 384 CD1 ILE A 24 12.516 -2.588 5.524 1.00 0.00 C ATOM 0 H ILE A 24 13.141 -1.100 2.269 1.00 0.00 H new ATOM 0 HA ILE A 24 14.879 -1.610 4.521 1.00 0.00 H new ATOM 0 HB ILE A 24 13.771 -3.532 2.434 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.936 -2.313 3.488 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.954 -3.985 4.011 1.00 0.00 H new ATOM 0 HG21 ILE A 24 14.107 -5.226 4.188 1.00 0.00 H new ATOM 0 HG22 ILE A 24 15.634 -4.432 3.735 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.812 -3.983 5.248 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.494 -2.485 5.889 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.044 -3.326 6.128 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.026 -1.627 5.597 1.00 0.00 H new ATOM 396 N ARG A 25 16.166 -1.176 1.767 1.00 0.00 N ATOM 397 CA ARG A 25 17.361 -1.202 0.940 1.00 0.00 C ATOM 398 C ARG A 25 18.204 0.050 1.137 1.00 0.00 C ATOM 399 O ARG A 25 19.211 0.254 0.458 1.00 0.00 O ATOM 400 CB ARG A 25 16.979 -1.333 -0.528 1.00 0.00 C ATOM 401 CG ARG A 25 18.155 -1.631 -1.445 1.00 0.00 C ATOM 402 CD ARG A 25 18.274 -0.603 -2.561 1.00 0.00 C ATOM 403 NE ARG A 25 18.382 -1.235 -3.876 1.00 0.00 N ATOM 404 CZ ARG A 25 19.415 -1.983 -4.255 1.00 0.00 C ATOM 405 NH1 ARG A 25 20.429 -2.198 -3.426 1.00 0.00 N ATOM 406 NH2 ARG A 25 19.433 -2.519 -5.467 1.00 0.00 N ATOM 0 H ARG A 25 15.518 -0.421 1.540 1.00 0.00 H new ATOM 0 HA ARG A 25 17.955 -2.064 1.244 1.00 0.00 H new ATOM 0 HB2 ARG A 25 16.239 -2.127 -0.632 1.00 0.00 H new ATOM 0 HB3 ARG A 25 16.502 -0.409 -0.853 1.00 0.00 H new ATOM 0 HG2 ARG A 25 19.076 -1.644 -0.863 1.00 0.00 H new ATOM 0 HG3 ARG A 25 18.037 -2.625 -1.877 1.00 0.00 H new ATOM 0 HD2 ARG A 25 17.404 0.053 -2.544 1.00 0.00 H new ATOM 0 HD3 ARG A 25 19.149 0.023 -2.386 1.00 0.00 H new ATOM 0 HE ARG A 25 17.621 -1.094 -4.541 1.00 0.00 H new ATOM 0 HH11 ARG A 25 20.420 -1.789 -2.492 1.00 0.00 H new ATOM 0 HH12 ARG A 25 21.218 -2.772 -3.723 1.00 0.00 H new ATOM 0 HH21 ARG A 25 18.656 -2.358 -6.108 1.00 0.00 H new ATOM 0 HH22 ARG A 25 20.224 -3.093 -5.759 1.00 0.00 H new ATOM 420 N ARG A 26 17.781 0.875 2.071 1.00 0.00 N ATOM 421 CA ARG A 26 18.478 2.116 2.381 1.00 0.00 C ATOM 422 C ARG A 26 18.041 2.664 3.737 1.00 0.00 C ATOM 423 O ARG A 26 17.630 3.818 3.849 1.00 0.00 O ATOM 424 CB ARG A 26 18.224 3.154 1.285 1.00 0.00 C ATOM 425 CG ARG A 26 19.457 3.965 0.919 1.00 0.00 C ATOM 426 CD ARG A 26 19.329 4.578 -0.467 1.00 0.00 C ATOM 427 NE ARG A 26 20.113 3.851 -1.462 1.00 0.00 N ATOM 428 CZ ARG A 26 20.201 4.209 -2.741 1.00 0.00 C ATOM 429 NH1 ARG A 26 19.556 5.281 -3.185 1.00 0.00 N ATOM 430 NH2 ARG A 26 20.936 3.491 -3.580 1.00 0.00 N ATOM 0 H ARG A 26 16.949 0.710 2.637 1.00 0.00 H new ATOM 0 HA ARG A 26 19.546 1.903 2.427 1.00 0.00 H new ATOM 0 HB2 ARG A 26 17.855 2.646 0.394 1.00 0.00 H new ATOM 0 HB3 ARG A 26 17.437 3.833 1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 26 19.606 4.755 1.655 1.00 0.00 H new ATOM 0 HG3 ARG A 26 20.339 3.325 0.955 1.00 0.00 H new ATOM 0 HD2 ARG A 26 18.281 4.584 -0.765 1.00 0.00 H new ATOM 0 HD3 ARG A 26 19.657 5.617 -0.436 1.00 0.00 H new ATOM 0 HE ARG A 26 20.623 3.021 -1.159 1.00 0.00 H new ATOM 0 HH11 ARG A 26 18.988 5.836 -2.545 1.00 0.00 H new ATOM 0 HH12 ARG A 26 19.628 5.549 -4.166 1.00 0.00 H new ATOM 0 HH21 ARG A 26 21.433 2.666 -3.245 1.00 0.00 H new ATOM 0 HH22 ARG A 26 21.004 3.764 -4.560 1.00 0.00 H new ATOM 444 N LYS A 27 18.134 1.827 4.764 1.00 0.00 N ATOM 445 CA LYS A 27 17.748 2.225 6.112 1.00 0.00 C ATOM 446 C LYS A 27 18.956 2.739 6.893 1.00 0.00 C ATOM 447 O LYS A 27 18.780 3.672 7.702 1.00 0.00 O ATOM 448 CB LYS A 27 17.105 1.048 6.851 1.00 0.00 C ATOM 449 CG LYS A 27 15.633 1.258 7.161 1.00 0.00 C ATOM 450 CD LYS A 27 14.996 -0.004 7.723 1.00 0.00 C ATOM 451 CE LYS A 27 13.491 0.150 7.877 1.00 0.00 C ATOM 452 NZ LYS A 27 13.063 0.030 9.299 1.00 0.00 N ATOM 453 OXT LYS A 27 20.065 2.202 6.686 1.00 0.00 O ATOM 0 H LYS A 27 18.474 0.868 4.688 1.00 0.00 H new ATOM 0 HA LYS A 27 17.020 3.032 6.033 1.00 0.00 H new ATOM 0 HB2 LYS A 27 17.216 0.147 6.248 1.00 0.00 H new ATOM 0 HB3 LYS A 27 17.644 0.877 7.783 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.524 2.072 7.877 1.00 0.00 H new ATOM 0 HG3 LYS A 27 15.108 1.559 6.254 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.211 -0.845 7.064 1.00 0.00 H new ATOM 0 HD3 LYS A 27 15.440 -0.236 8.691 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.183 1.120 7.486 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.985 -0.609 7.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.031 0.141 9.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.334 -0.905 9.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.525 0.770 9.864 1.00 0.00 H new TER 467 LYS A 27