USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 258 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 ARG N :NH3+ -113:sc= 0.0355 (180deg=-0.136) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 74:sc= 0.395 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.225 K(o=-0.22,f=-0.86) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0178) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -21.014 -10.563 3.065 1.00 0.00 N ATOM 2 CA ARG A 1 -21.080 -9.221 2.431 1.00 0.00 C ATOM 3 C ARG A 1 -19.730 -8.819 1.851 1.00 0.00 C ATOM 4 O ARG A 1 -18.683 -9.262 2.323 1.00 0.00 O ATOM 5 CB ARG A 1 -21.524 -8.205 3.487 1.00 0.00 C ATOM 6 CG ARG A 1 -22.992 -8.321 3.868 1.00 0.00 C ATOM 7 CD ARG A 1 -23.219 -7.986 5.333 1.00 0.00 C ATOM 8 NE ARG A 1 -23.520 -9.176 6.128 1.00 0.00 N ATOM 9 CZ ARG A 1 -22.606 -9.879 6.799 1.00 0.00 C ATOM 10 NH1 ARG A 1 -21.329 -9.515 6.784 1.00 0.00 N ATOM 11 NH2 ARG A 1 -22.972 -10.950 7.489 1.00 0.00 N ATOM 0 H1 ARG A 1 -21.593 -11.233 2.520 1.00 0.00 H new ATOM 0 H2 ARG A 1 -20.027 -10.891 3.081 1.00 0.00 H new ATOM 0 H3 ARG A 1 -21.375 -10.505 4.038 1.00 0.00 H new ATOM 0 HA ARG A 1 -21.796 -9.248 1.609 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -20.914 -8.334 4.381 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -21.333 -7.199 3.113 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -23.584 -7.650 3.245 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -23.341 -9.334 3.668 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -22.331 -7.497 5.735 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -24.041 -7.275 5.419 1.00 0.00 H new ATOM 0 HE ARG A 1 -24.490 -9.488 6.172 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -21.040 -8.691 6.256 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -20.638 -10.059 7.300 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -23.951 -11.235 7.506 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -22.275 -11.489 8.003 1.00 0.00 H new ATOM 27 N VAL A 2 -19.759 -7.976 0.824 1.00 0.00 N ATOM 28 CA VAL A 2 -18.536 -7.514 0.180 1.00 0.00 C ATOM 29 C VAL A 2 -18.102 -6.160 0.732 1.00 0.00 C ATOM 30 O VAL A 2 -18.755 -5.600 1.612 1.00 0.00 O ATOM 31 CB VAL A 2 -18.714 -7.400 -1.346 1.00 0.00 C ATOM 32 CG1 VAL A 2 -18.951 -8.770 -1.962 1.00 0.00 C ATOM 33 CG2 VAL A 2 -19.856 -6.453 -1.680 1.00 0.00 C ATOM 0 H VAL A 2 -20.617 -7.599 0.420 1.00 0.00 H new ATOM 0 HA VAL A 2 -17.766 -8.255 0.395 1.00 0.00 H new ATOM 0 HB VAL A 2 -17.797 -6.992 -1.770 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.074 -8.668 -3.040 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.097 -9.415 -1.754 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -19.852 -9.211 -1.534 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -19.967 -6.385 -2.762 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.781 -6.830 -1.243 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -19.640 -5.465 -1.274 1.00 0.00 H new ATOM 43 N LYS A 3 -16.998 -5.639 0.207 1.00 0.00 N ATOM 44 CA LYS A 3 -16.478 -4.350 0.648 1.00 0.00 C ATOM 45 C LYS A 3 -15.778 -3.627 -0.500 1.00 0.00 C ATOM 46 O LYS A 3 -14.832 -4.149 -1.090 1.00 0.00 O ATOM 47 CB LYS A 3 -15.508 -4.540 1.818 1.00 0.00 C ATOM 48 CG LYS A 3 -16.021 -3.974 3.131 1.00 0.00 C ATOM 49 CD LYS A 3 -15.124 -4.366 4.295 1.00 0.00 C ATOM 50 CE LYS A 3 -15.934 -4.687 5.541 1.00 0.00 C ATOM 51 NZ LYS A 3 -15.169 -4.409 6.787 1.00 0.00 N ATOM 0 H LYS A 3 -16.447 -6.089 -0.524 1.00 0.00 H new ATOM 0 HA LYS A 3 -17.318 -3.740 0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -15.308 -5.604 1.944 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.559 -4.064 1.573 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -16.077 -2.888 3.063 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -17.033 -4.334 3.313 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -14.524 -5.232 4.017 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -14.430 -3.553 4.510 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -16.851 -4.098 5.539 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -16.229 -5.736 5.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -15.756 -4.641 7.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -14.306 -4.989 6.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -14.910 -3.402 6.818 1.00 0.00 H new ATOM 65 N ARG A 4 -16.248 -2.423 -0.811 1.00 0.00 N ATOM 66 CA ARG A 4 -15.664 -1.630 -1.886 1.00 0.00 C ATOM 67 C ARG A 4 -14.180 -1.381 -1.634 1.00 0.00 C ATOM 68 O ARG A 4 -13.328 -1.810 -2.413 1.00 0.00 O ATOM 69 CB ARG A 4 -16.405 -0.297 -2.027 1.00 0.00 C ATOM 70 CG ARG A 4 -17.401 -0.274 -3.176 1.00 0.00 C ATOM 71 CD ARG A 4 -18.688 -1.000 -2.816 1.00 0.00 C ATOM 72 NE ARG A 4 -19.826 -0.506 -3.588 1.00 0.00 N ATOM 73 CZ ARG A 4 -21.022 -1.093 -3.608 1.00 0.00 C ATOM 74 NH1 ARG A 4 -21.238 -2.197 -2.904 1.00 0.00 N ATOM 75 NH2 ARG A 4 -22.001 -0.573 -4.335 1.00 0.00 N ATOM 0 H ARG A 4 -17.031 -1.976 -0.334 1.00 0.00 H new ATOM 0 HA ARG A 4 -15.765 -2.191 -2.815 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -16.931 -0.083 -1.097 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -15.677 0.501 -2.172 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -17.627 0.759 -3.442 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -16.954 -0.739 -4.055 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -18.564 -2.068 -2.994 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -18.890 -0.876 -1.752 1.00 0.00 H new ATOM 0 HE ARG A 4 -19.697 0.339 -4.145 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -20.487 -2.600 -2.344 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -22.155 -2.642 -2.923 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -21.838 0.275 -4.878 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -22.917 -1.021 -4.352 1.00 0.00 H new ATOM 89 N VAL A 5 -13.879 -0.689 -0.541 1.00 0.00 N ATOM 90 CA VAL A 5 -12.496 -0.391 -0.183 1.00 0.00 C ATOM 91 C VAL A 5 -11.881 -1.544 0.602 1.00 0.00 C ATOM 92 O VAL A 5 -12.590 -2.303 1.262 1.00 0.00 O ATOM 93 CB VAL A 5 -12.386 0.899 0.653 1.00 0.00 C ATOM 94 CG1 VAL A 5 -10.971 1.453 0.594 1.00 0.00 C ATOM 95 CG2 VAL A 5 -13.393 1.939 0.180 1.00 0.00 C ATOM 0 H VAL A 5 -14.572 -0.324 0.112 1.00 0.00 H new ATOM 0 HA VAL A 5 -11.952 -0.249 -1.117 1.00 0.00 H new ATOM 0 HB VAL A 5 -12.616 0.655 1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.912 2.364 1.190 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -10.274 0.714 0.990 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.711 1.679 -0.440 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -13.296 2.841 0.785 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.202 2.181 -0.865 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -14.402 1.541 0.281 1.00 0.00 H new ATOM 105 N TRP A 6 -10.561 -1.676 0.522 1.00 0.00 N ATOM 106 CA TRP A 6 -9.856 -2.743 1.223 1.00 0.00 C ATOM 107 C TRP A 6 -8.875 -2.165 2.242 1.00 0.00 C ATOM 108 O TRP A 6 -7.685 -2.021 1.960 1.00 0.00 O ATOM 109 CB TRP A 6 -9.111 -3.646 0.233 1.00 0.00 C ATOM 110 CG TRP A 6 -9.664 -3.612 -1.163 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.980 -3.548 -1.521 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.918 -3.647 -2.386 1.00 0.00 C ATOM 113 NE1 TRP A 6 -11.097 -3.536 -2.890 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.846 -3.597 -3.443 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.555 -3.712 -2.689 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -9.455 -3.611 -4.780 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -7.168 -3.727 -4.017 1.00 0.00 C ATOM 118 CH2 TRP A 6 -8.114 -3.677 -5.047 1.00 0.00 C ATOM 0 H TRP A 6 -9.958 -1.058 -0.021 1.00 0.00 H new ATOM 0 HA TRP A 6 -10.597 -3.342 1.752 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -8.063 -3.349 0.204 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.142 -4.672 0.600 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.808 -3.512 -0.829 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.973 -3.489 -3.410 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.818 -3.750 -1.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -10.183 -3.571 -5.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -6.118 -3.778 -4.263 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.779 -3.691 -6.074 1.00 0.00 H new ATOM 129 N PRO A 7 -9.370 -1.812 3.441 1.00 0.00 N ATOM 130 CA PRO A 7 -8.545 -1.230 4.509 1.00 0.00 C ATOM 131 C PRO A 7 -7.458 -2.173 5.019 1.00 0.00 C ATOM 132 O PRO A 7 -6.366 -1.731 5.376 1.00 0.00 O ATOM 133 CB PRO A 7 -9.552 -0.946 5.631 1.00 0.00 C ATOM 134 CG PRO A 7 -10.887 -0.950 4.972 1.00 0.00 C ATOM 135 CD PRO A 7 -10.779 -1.937 3.848 1.00 0.00 C ATOM 0 HA PRO A 7 -8.009 -0.352 4.150 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.496 -1.705 6.411 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.351 0.014 6.106 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.670 -1.239 5.674 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.143 0.042 4.599 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.018 -2.949 4.174 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.459 -1.696 3.031 1.00 0.00 H new ATOM 143 N LEU A 8 -7.762 -3.465 5.067 1.00 0.00 N ATOM 144 CA LEU A 8 -6.801 -4.449 5.555 1.00 0.00 C ATOM 145 C LEU A 8 -6.008 -5.064 4.412 1.00 0.00 C ATOM 146 O LEU A 8 -4.796 -5.252 4.513 1.00 0.00 O ATOM 147 CB LEU A 8 -7.515 -5.546 6.349 1.00 0.00 C ATOM 148 CG LEU A 8 -8.581 -6.323 5.573 1.00 0.00 C ATOM 149 CD1 LEU A 8 -8.005 -7.620 5.026 1.00 0.00 C ATOM 150 CD2 LEU A 8 -9.786 -6.606 6.458 1.00 0.00 C ATOM 0 H LEU A 8 -8.659 -3.854 4.777 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.102 -3.932 6.212 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.769 -6.251 6.715 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.983 -5.094 7.224 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.908 -5.711 4.732 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.778 -8.158 4.477 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.174 -7.396 4.357 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.649 -8.237 5.851 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.533 -7.159 5.889 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.474 -7.197 7.319 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.215 -5.664 6.801 1.00 0.00 H new ATOM 162 N VAL A 9 -6.697 -5.376 3.324 1.00 0.00 N ATOM 163 CA VAL A 9 -6.058 -5.968 2.162 1.00 0.00 C ATOM 164 C VAL A 9 -4.888 -5.117 1.687 1.00 0.00 C ATOM 165 O VAL A 9 -3.746 -5.575 1.646 1.00 0.00 O ATOM 166 CB VAL A 9 -7.055 -6.146 1.005 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.432 -6.960 -0.112 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.339 -6.794 1.498 1.00 0.00 C ATOM 0 H VAL A 9 -7.701 -5.228 3.223 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.689 -6.948 2.466 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.305 -5.161 0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.152 -7.076 -0.922 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.545 -6.447 -0.485 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.151 -7.943 0.267 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.031 -6.911 0.664 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.113 -7.772 1.922 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.795 -6.164 2.262 1.00 0.00 H new ATOM 178 N ILE A 10 -5.183 -3.873 1.334 1.00 0.00 N ATOM 179 CA ILE A 10 -4.167 -2.946 0.866 1.00 0.00 C ATOM 180 C ILE A 10 -3.045 -2.802 1.891 1.00 0.00 C ATOM 181 O ILE A 10 -1.868 -2.751 1.534 1.00 0.00 O ATOM 182 CB ILE A 10 -4.773 -1.557 0.564 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.815 -1.666 -0.548 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.687 -0.563 0.179 1.00 0.00 C ATOM 185 CD1 ILE A 10 -6.769 -0.494 -0.601 1.00 0.00 C ATOM 0 H ILE A 10 -6.125 -3.483 1.364 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.755 -3.356 -0.056 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.261 -1.192 1.468 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.303 -1.751 -1.507 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.387 -2.583 -0.410 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.139 0.407 -0.029 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.977 -0.464 1.000 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.167 -0.919 -0.710 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.480 -0.640 -1.414 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.308 -0.421 0.344 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.208 0.425 -0.771 1.00 0.00 H new ATOM 197 N ARG A 11 -3.418 -2.743 3.164 1.00 0.00 N ATOM 198 CA ARG A 11 -2.449 -2.610 4.241 1.00 0.00 C ATOM 199 C ARG A 11 -1.448 -3.762 4.234 1.00 0.00 C ATOM 200 O ARG A 11 -0.370 -3.664 4.822 1.00 0.00 O ATOM 201 CB ARG A 11 -3.161 -2.542 5.593 1.00 0.00 C ATOM 202 CG ARG A 11 -2.585 -1.494 6.533 1.00 0.00 C ATOM 203 CD ARG A 11 -3.420 -0.224 6.532 1.00 0.00 C ATOM 204 NE ARG A 11 -3.178 0.592 7.718 1.00 0.00 N ATOM 205 CZ ARG A 11 -3.558 1.863 7.834 1.00 0.00 C ATOM 206 NH1 ARG A 11 -4.198 2.465 6.840 1.00 0.00 N ATOM 207 NH2 ARG A 11 -3.298 2.533 8.949 1.00 0.00 N ATOM 0 H ARG A 11 -4.389 -2.785 3.475 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.899 -1.683 4.080 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.217 -2.328 5.428 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.105 -3.519 6.073 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.537 -1.898 7.544 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.563 -1.259 6.235 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.193 0.358 5.639 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.477 -0.485 6.482 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.689 0.163 8.504 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.402 1.954 5.981 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.487 3.439 6.935 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.807 2.075 9.717 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.589 3.507 9.039 1.00 0.00 H new ATOM 221 N THR A 12 -1.802 -4.851 3.557 1.00 0.00 N ATOM 222 CA THR A 12 -0.928 -6.011 3.466 1.00 0.00 C ATOM 223 C THR A 12 0.096 -5.787 2.368 1.00 0.00 C ATOM 224 O THR A 12 1.302 -5.919 2.582 1.00 0.00 O ATOM 225 CB THR A 12 -1.739 -7.275 3.182 1.00 0.00 C ATOM 226 OG1 THR A 12 -2.905 -7.313 3.987 1.00 0.00 O ATOM 227 CG2 THR A 12 -0.966 -8.553 3.432 1.00 0.00 C ATOM 0 H THR A 12 -2.689 -4.952 3.064 1.00 0.00 H new ATOM 0 HA THR A 12 -0.414 -6.143 4.418 1.00 0.00 H new ATOM 0 HB THR A 12 -1.991 -7.225 2.123 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.562 -6.672 3.642 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.601 -9.411 3.211 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.086 -8.577 2.790 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.654 -8.592 4.476 1.00 0.00 H new ATOM 235 N VAL A 13 -0.402 -5.425 1.194 1.00 0.00 N ATOM 236 CA VAL A 13 0.450 -5.152 0.056 1.00 0.00 C ATOM 237 C VAL A 13 1.425 -4.032 0.394 1.00 0.00 C ATOM 238 O VAL A 13 2.571 -4.030 -0.059 1.00 0.00 O ATOM 239 CB VAL A 13 -0.377 -4.744 -1.175 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.513 -4.609 -2.400 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.491 -5.750 -1.424 1.00 0.00 C ATOM 0 H VAL A 13 -1.399 -5.314 1.009 1.00 0.00 H new ATOM 0 HA VAL A 13 0.997 -6.066 -0.178 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.830 -3.772 -0.979 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.092 -4.320 -3.259 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.271 -3.847 -2.217 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.999 -5.563 -2.603 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.067 -5.446 -2.298 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.059 -6.736 -1.598 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.147 -5.790 -0.554 1.00 0.00 H new ATOM 251 N ILE A 14 0.958 -3.084 1.200 1.00 0.00 N ATOM 252 CA ILE A 14 1.779 -1.961 1.611 1.00 0.00 C ATOM 253 C ILE A 14 2.897 -2.418 2.541 1.00 0.00 C ATOM 254 O ILE A 14 4.071 -2.143 2.303 1.00 0.00 O ATOM 255 CB ILE A 14 0.940 -0.870 2.309 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.067 -0.266 1.330 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.837 0.220 2.884 1.00 0.00 C ATOM 258 CD1 ILE A 14 -1.046 0.687 1.980 1.00 0.00 C ATOM 0 H ILE A 14 0.012 -3.075 1.580 1.00 0.00 H new ATOM 0 HA ILE A 14 2.215 -1.535 0.707 1.00 0.00 H new ATOM 0 HB ILE A 14 0.396 -1.334 3.132 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.474 0.262 0.545 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.622 -1.072 0.849 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.223 0.977 3.371 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.519 -0.217 3.613 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.411 0.680 2.080 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.730 1.077 1.226 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.614 0.159 2.746 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.501 1.513 2.437 1.00 0.00 H new ATOM 270 N ALA A 15 2.517 -3.116 3.603 1.00 0.00 N ATOM 271 CA ALA A 15 3.481 -3.614 4.577 1.00 0.00 C ATOM 272 C ALA A 15 4.464 -4.590 3.936 1.00 0.00 C ATOM 273 O ALA A 15 5.550 -4.825 4.466 1.00 0.00 O ATOM 274 CB ALA A 15 2.757 -4.279 5.738 1.00 0.00 C ATOM 0 H ALA A 15 1.547 -3.351 3.813 1.00 0.00 H new ATOM 0 HA ALA A 15 4.051 -2.764 4.953 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.487 -4.647 6.459 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.103 -3.554 6.222 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.162 -5.113 5.366 1.00 0.00 H new ATOM 280 N GLY A 16 4.079 -5.160 2.799 1.00 0.00 N ATOM 281 CA GLY A 16 4.942 -6.106 2.114 1.00 0.00 C ATOM 282 C GLY A 16 5.925 -5.437 1.173 1.00 0.00 C ATOM 283 O GLY A 16 6.946 -6.025 0.814 1.00 0.00 O ATOM 0 H GLY A 16 3.185 -4.984 2.339 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.493 -6.688 2.853 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.327 -6.808 1.550 1.00 0.00 H new ATOM 287 N TYR A 17 5.621 -4.208 0.765 1.00 0.00 N ATOM 288 CA TYR A 17 6.491 -3.469 -0.143 1.00 0.00 C ATOM 289 C TYR A 17 7.196 -2.325 0.578 1.00 0.00 C ATOM 290 O TYR A 17 8.370 -2.050 0.329 1.00 0.00 O ATOM 291 CB TYR A 17 5.683 -2.926 -1.325 1.00 0.00 C ATOM 292 CG TYR A 17 6.209 -3.365 -2.673 1.00 0.00 C ATOM 293 CD1 TYR A 17 6.125 -4.693 -3.073 1.00 0.00 C ATOM 294 CD2 TYR A 17 6.790 -2.453 -3.544 1.00 0.00 C ATOM 295 CE1 TYR A 17 6.604 -5.098 -4.305 1.00 0.00 C ATOM 296 CE2 TYR A 17 7.272 -2.851 -4.778 1.00 0.00 C ATOM 297 CZ TYR A 17 7.176 -4.173 -5.154 1.00 0.00 C ATOM 298 OH TYR A 17 7.654 -4.573 -6.379 1.00 0.00 O ATOM 0 H TYR A 17 4.781 -3.704 1.048 1.00 0.00 H new ATOM 0 HA TYR A 17 7.251 -4.156 -0.515 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.647 -3.251 -1.226 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.681 -1.837 -1.283 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.679 -5.420 -2.411 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.867 -1.416 -3.253 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.531 -6.134 -4.602 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.721 -2.129 -5.444 1.00 0.00 H new ATOM 0 HH TYR A 17 8.024 -3.800 -6.854 1.00 0.00 H new ATOM 308 N ASN A 18 6.474 -1.663 1.472 1.00 0.00 N ATOM 309 CA ASN A 18 7.026 -0.548 2.231 1.00 0.00 C ATOM 310 C ASN A 18 8.122 -1.022 3.182 1.00 0.00 C ATOM 311 O ASN A 18 9.010 -0.255 3.551 1.00 0.00 O ATOM 312 CB ASN A 18 5.920 0.154 3.018 1.00 0.00 C ATOM 313 CG ASN A 18 5.166 1.168 2.180 1.00 0.00 C ATOM 314 OD1 ASN A 18 4.641 0.841 1.114 1.00 0.00 O ATOM 315 ND2 ASN A 18 5.111 2.406 2.655 1.00 0.00 N ATOM 0 H ASN A 18 5.501 -1.879 1.690 1.00 0.00 H new ATOM 0 HA ASN A 18 7.466 0.157 1.525 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.221 -0.590 3.398 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.355 0.654 3.883 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.620 3.131 2.133 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.560 2.632 3.542 1.00 0.00 H new ATOM 322 N LEU A 19 8.051 -2.291 3.576 1.00 0.00 N ATOM 323 CA LEU A 19 9.038 -2.866 4.485 1.00 0.00 C ATOM 324 C LEU A 19 10.449 -2.755 3.912 1.00 0.00 C ATOM 325 O LEU A 19 11.434 -2.838 4.646 1.00 0.00 O ATOM 326 CB LEU A 19 8.704 -4.333 4.770 1.00 0.00 C ATOM 327 CG LEU A 19 7.856 -4.570 6.021 1.00 0.00 C ATOM 328 CD1 LEU A 19 7.420 -6.026 6.102 1.00 0.00 C ATOM 329 CD2 LEU A 19 8.629 -4.174 7.270 1.00 0.00 C ATOM 0 H LEU A 19 7.321 -2.940 3.280 1.00 0.00 H new ATOM 0 HA LEU A 19 9.004 -2.302 5.417 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.177 -4.744 3.909 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.636 -4.890 4.870 1.00 0.00 H new ATOM 0 HG LEU A 19 6.964 -3.947 5.956 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.818 -6.176 6.998 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.829 -6.278 5.221 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.300 -6.668 6.145 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.011 -4.349 8.151 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.538 -4.771 7.340 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.892 -3.118 7.215 1.00 0.00 H new ATOM 341 N TYR A 20 10.546 -2.568 2.599 1.00 0.00 N ATOM 342 CA TYR A 20 11.840 -2.446 1.939 1.00 0.00 C ATOM 343 C TYR A 20 12.017 -1.052 1.347 1.00 0.00 C ATOM 344 O TYR A 20 12.919 -0.310 1.735 1.00 0.00 O ATOM 345 CB TYR A 20 11.974 -3.501 0.839 1.00 0.00 C ATOM 346 CG TYR A 20 13.408 -3.874 0.530 1.00 0.00 C ATOM 347 CD1 TYR A 20 14.094 -4.785 1.322 1.00 0.00 C ATOM 348 CD2 TYR A 20 14.073 -3.315 -0.554 1.00 0.00 C ATOM 349 CE1 TYR A 20 15.404 -5.129 1.043 1.00 0.00 C ATOM 350 CE2 TYR A 20 15.382 -3.654 -0.840 1.00 0.00 C ATOM 351 CZ TYR A 20 16.042 -4.562 -0.040 1.00 0.00 C ATOM 352 OH TYR A 20 17.345 -4.901 -0.321 1.00 0.00 O ATOM 0 H TYR A 20 9.744 -2.498 1.972 1.00 0.00 H new ATOM 0 HA TYR A 20 12.619 -2.607 2.684 1.00 0.00 H new ATOM 0 HB2 TYR A 20 11.430 -4.397 1.138 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.500 -3.129 -0.069 1.00 0.00 H new ATOM 0 HD1 TYR A 20 13.596 -5.232 2.170 1.00 0.00 H new ATOM 0 HD2 TYR A 20 13.559 -2.604 -1.184 1.00 0.00 H new ATOM 0 HE1 TYR A 20 15.925 -5.838 1.670 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.885 -3.210 -1.686 1.00 0.00 H new ATOM 0 HH TYR A 20 17.645 -4.414 -1.117 1.00 0.00 H new ATOM 362 N ARG A 21 11.151 -0.704 0.400 1.00 0.00 N ATOM 363 CA ARG A 21 11.209 0.593 -0.255 1.00 0.00 C ATOM 364 C ARG A 21 11.120 1.732 0.755 1.00 0.00 C ATOM 365 O ARG A 21 11.925 2.664 0.726 1.00 0.00 O ATOM 366 CB ARG A 21 10.082 0.715 -1.285 1.00 0.00 C ATOM 367 CG ARG A 21 10.569 1.076 -2.679 1.00 0.00 C ATOM 368 CD ARG A 21 9.505 0.798 -3.728 1.00 0.00 C ATOM 369 NE ARG A 21 9.588 1.725 -4.854 1.00 0.00 N ATOM 370 CZ ARG A 21 10.464 1.607 -5.851 1.00 0.00 C ATOM 371 NH1 ARG A 21 11.333 0.603 -5.863 1.00 0.00 N ATOM 372 NH2 ARG A 21 10.470 2.492 -6.837 1.00 0.00 N ATOM 0 H ARG A 21 10.398 -1.308 0.070 1.00 0.00 H new ATOM 0 HA ARG A 21 12.171 0.668 -0.763 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.540 -0.229 -1.332 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.374 1.473 -0.949 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.844 2.130 -2.708 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.468 0.505 -2.911 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.613 -0.224 -4.092 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.518 0.871 -3.271 1.00 0.00 H new ATOM 0 HE ARG A 21 8.936 2.509 -4.878 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.332 -0.082 -5.107 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.002 0.517 -6.628 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.804 3.264 -6.833 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.141 2.401 -7.600 1.00 0.00 H new ATOM 386 N ALA A 22 10.134 1.655 1.636 1.00 0.00 N ATOM 387 CA ALA A 22 9.931 2.683 2.650 1.00 0.00 C ATOM 388 C ALA A 22 11.002 2.615 3.733 1.00 0.00 C ATOM 389 O ALA A 22 11.647 3.617 4.042 1.00 0.00 O ATOM 390 CB ALA A 22 8.547 2.552 3.266 1.00 0.00 C ATOM 0 H ALA A 22 9.460 0.890 1.671 1.00 0.00 H new ATOM 0 HA ALA A 22 10.011 3.654 2.162 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.410 3.326 4.021 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.791 2.665 2.489 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.447 1.571 3.730 1.00 0.00 H new ATOM 396 N ILE A 23 11.186 1.431 4.310 1.00 0.00 N ATOM 397 CA ILE A 23 12.175 1.242 5.359 1.00 0.00 C ATOM 398 C ILE A 23 13.556 1.694 4.899 1.00 0.00 C ATOM 399 O ILE A 23 14.211 2.501 5.559 1.00 0.00 O ATOM 400 CB ILE A 23 12.244 -0.231 5.813 1.00 0.00 C ATOM 401 CG1 ILE A 23 10.858 -0.723 6.233 1.00 0.00 C ATOM 402 CG2 ILE A 23 13.235 -0.392 6.958 1.00 0.00 C ATOM 403 CD1 ILE A 23 10.215 0.122 7.313 1.00 0.00 C ATOM 0 H ILE A 23 10.662 0.590 4.067 1.00 0.00 H new ATOM 0 HA ILE A 23 11.861 1.854 6.204 1.00 0.00 H new ATOM 0 HB ILE A 23 12.588 -0.835 4.974 1.00 0.00 H new ATOM 0 HG12 ILE A 23 10.207 -0.737 5.359 1.00 0.00 H new ATOM 0 HG13 ILE A 23 10.939 -1.751 6.587 1.00 0.00 H new ATOM 0 HG21 ILE A 23 13.270 -1.437 7.265 1.00 0.00 H new ATOM 0 HG22 ILE A 23 14.225 -0.077 6.629 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.920 0.223 7.801 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.235 -0.287 7.560 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.845 0.116 8.203 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.102 1.145 6.955 1.00 0.00 H new ATOM 415 N LYS A 24 13.988 1.168 3.761 1.00 0.00 N ATOM 416 CA LYS A 24 15.286 1.511 3.202 1.00 0.00 C ATOM 417 C LYS A 24 15.409 3.017 2.986 1.00 0.00 C ATOM 418 O LYS A 24 16.505 3.575 3.042 1.00 0.00 O ATOM 419 CB LYS A 24 15.507 0.775 1.881 1.00 0.00 C ATOM 420 CG LYS A 24 15.639 -0.732 2.039 1.00 0.00 C ATOM 421 CD LYS A 24 16.942 -1.106 2.725 1.00 0.00 C ATOM 422 CE LYS A 24 18.135 -0.923 1.801 1.00 0.00 C ATOM 423 NZ LYS A 24 18.968 0.248 2.191 1.00 0.00 N ATOM 0 H LYS A 24 13.455 0.499 3.206 1.00 0.00 H new ATOM 0 HA LYS A 24 16.051 1.202 3.914 1.00 0.00 H new ATOM 0 HB2 LYS A 24 14.675 0.990 1.211 1.00 0.00 H new ATOM 0 HB3 LYS A 24 16.408 1.162 1.405 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.798 -1.113 2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.592 -1.207 1.059 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.074 -0.492 3.616 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.894 -2.143 3.057 1.00 0.00 H new ATOM 0 HE2 LYS A 24 18.747 -1.825 1.816 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.784 -0.793 0.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.668 0.440 1.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.358 1.081 2.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.461 0.042 3.083 1.00 0.00 H new ATOM 437 N LYS A 25 14.277 3.671 2.739 1.00 0.00 N ATOM 438 CA LYS A 25 14.261 5.112 2.516 1.00 0.00 C ATOM 439 C LYS A 25 14.179 5.866 3.838 1.00 0.00 C ATOM 440 O LYS A 25 13.094 6.230 4.292 1.00 0.00 O ATOM 441 CB LYS A 25 13.079 5.497 1.623 1.00 0.00 C ATOM 442 CG LYS A 25 13.352 5.309 0.139 1.00 0.00 C ATOM 443 CD LYS A 25 14.342 6.341 -0.379 1.00 0.00 C ATOM 444 CE LYS A 25 15.080 5.835 -1.608 1.00 0.00 C ATOM 445 NZ LYS A 25 15.362 6.930 -2.576 1.00 0.00 N ATOM 0 H LYS A 25 13.361 3.226 2.688 1.00 0.00 H new ATOM 0 HA LYS A 25 15.190 5.388 2.018 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.212 4.898 1.903 1.00 0.00 H new ATOM 0 HB3 LYS A 25 12.819 6.540 1.807 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.744 4.307 -0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.418 5.388 -0.417 1.00 0.00 H new ATOM 0 HD2 LYS A 25 13.814 7.263 -0.624 1.00 0.00 H new ATOM 0 HD3 LYS A 25 15.060 6.583 0.404 1.00 0.00 H new ATOM 0 HE2 LYS A 25 16.017 5.370 -1.303 1.00 0.00 H new ATOM 0 HE3 LYS A 25 14.485 5.063 -2.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 15.866 6.544 -3.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.466 7.357 -2.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 15.951 7.655 -2.118 1.00 0.00 H new ATOM 459 N LYS A 26 15.335 6.099 4.454 1.00 0.00 N ATOM 460 CA LYS A 26 15.395 6.811 5.725 1.00 0.00 C ATOM 461 C LYS A 26 14.642 6.049 6.811 1.00 0.00 C ATOM 462 O LYS A 26 14.478 4.819 6.664 1.00 0.00 O ATOM 463 CB LYS A 26 14.812 8.218 5.576 1.00 0.00 C ATOM 464 CG LYS A 26 15.486 9.254 6.461 1.00 0.00 C ATOM 465 CD LYS A 26 14.484 10.256 7.012 1.00 0.00 C ATOM 466 CE LYS A 26 14.960 11.687 6.820 1.00 0.00 C ATOM 467 NZ LYS A 26 13.891 12.676 7.132 1.00 0.00 N ATOM 468 OXT LYS A 26 14.222 6.687 7.800 1.00 0.00 O ATOM 0 H LYS A 26 16.242 5.805 4.093 1.00 0.00 H new ATOM 0 HA LYS A 26 16.442 6.889 6.019 1.00 0.00 H new ATOM 0 HB2 LYS A 26 14.899 8.530 4.535 1.00 0.00 H new ATOM 0 HB3 LYS A 26 13.748 8.188 5.812 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.993 8.754 7.286 1.00 0.00 H new ATOM 0 HG3 LYS A 26 16.251 9.780 5.889 1.00 0.00 H new ATOM 0 HD2 LYS A 26 13.523 10.122 6.515 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.323 10.065 8.073 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.823 11.871 7.460 1.00 0.00 H new ATOM 0 HE3 LYS A 26 15.292 11.824 5.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 14.256 13.639 6.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 13.077 12.517 6.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 13.592 12.563 8.122 1.00 0.00 H new TER 482 LYS A 26