USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 225 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 12 HIS : no HD1:sc= -5.08! C(o=-7!,f=-12!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -146:sc= -1.96! (180deg=0) USER MOD Single : A 1 ARG N :NH3+ 163:sc= -0.0447 (180deg=-0.333) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -147:sc= -0.328 (180deg=-1.41!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 68:sc= -3.68! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.891 12.400 8.499 1.00 0.00 N ATOM 2 CA ARG A 1 -9.037 12.908 7.765 1.00 0.00 C ATOM 3 C ARG A 1 -9.085 12.292 6.365 1.00 0.00 C ATOM 4 O ARG A 1 -9.517 12.940 5.412 1.00 0.00 O ATOM 5 CB ARG A 1 -8.981 14.432 7.642 1.00 0.00 C ATOM 6 CG ARG A 1 -10.132 15.086 8.407 1.00 0.00 C ATOM 7 CD ARG A 1 -9.818 15.172 9.902 1.00 0.00 C ATOM 8 NE ARG A 1 -11.074 15.239 10.682 1.00 0.00 N ATOM 9 CZ ARG A 1 -11.129 15.308 12.019 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.995 15.323 12.732 1.00 0.00 N ATOM 11 NH2 ARG A 1 -12.314 15.365 12.640 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.699 13.018 9.313 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.093 11.437 8.835 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.059 12.382 7.875 1.00 0.00 H new ATOM 0 HA ARG A 1 -9.935 12.632 8.319 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -8.029 14.797 8.028 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -9.029 14.718 6.591 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -10.314 16.085 8.012 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -11.046 14.512 8.256 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.235 14.304 10.210 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -9.208 16.053 10.103 1.00 0.00 H new ATOM 0 HE ARG A 1 -11.955 15.232 10.168 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.093 15.282 12.257 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.033 15.375 13.750 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -13.176 15.356 12.095 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.354 15.417 13.658 1.00 0.00 H new ATOM 22 N GLY A 2 -8.637 11.047 6.283 1.00 0.00 N ATOM 23 CA GLY A 2 -8.624 10.338 5.018 1.00 0.00 C ATOM 24 C GLY A 2 -9.879 9.477 4.859 1.00 0.00 C ATOM 25 O GLY A 2 -10.447 9.012 5.846 1.00 0.00 O ATOM 0 H GLY A 2 -8.280 10.512 7.075 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -8.562 11.053 4.197 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.737 9.708 4.959 1.00 0.00 H new ATOM 29 N LEU A 3 -10.276 9.291 3.609 1.00 0.00 N ATOM 30 CA LEU A 3 -11.454 8.495 3.307 1.00 0.00 C ATOM 31 C LEU A 3 -11.059 7.018 3.225 1.00 0.00 C ATOM 32 O LEU A 3 -11.333 6.247 4.142 1.00 0.00 O ATOM 33 CB LEU A 3 -12.146 9.016 2.048 1.00 0.00 C ATOM 34 CG LEU A 3 -12.927 10.324 2.202 1.00 0.00 C ATOM 35 CD1 LEU A 3 -13.078 11.036 0.858 1.00 0.00 C ATOM 36 CD2 LEU A 3 -14.279 10.079 2.877 1.00 0.00 C ATOM 0 H LEU A 3 -9.803 9.678 2.793 1.00 0.00 H new ATOM 0 HA LEU A 3 -12.189 8.586 4.107 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.391 9.156 1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.831 8.247 1.690 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.357 10.987 2.853 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.637 11.962 0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.092 11.265 0.455 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.614 10.390 0.162 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.814 11.024 2.974 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.868 9.389 2.272 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.119 9.649 3.866 1.00 0.00 H new ATOM 47 N ARG A 4 -10.421 6.671 2.117 1.00 0.00 N ATOM 48 CA ARG A 4 -9.985 5.302 1.904 1.00 0.00 C ATOM 49 C ARG A 4 -11.093 4.324 2.300 1.00 0.00 C ATOM 50 O ARG A 4 -12.230 4.730 2.529 1.00 0.00 O ATOM 51 CB ARG A 4 -8.725 4.990 2.715 1.00 0.00 C ATOM 52 CG ARG A 4 -7.483 4.987 1.823 1.00 0.00 C ATOM 53 CD ARG A 4 -6.266 5.525 2.577 1.00 0.00 C ATOM 54 NE ARG A 4 -5.337 6.185 1.632 1.00 0.00 N ATOM 55 CZ ARG A 4 -4.227 6.838 2.002 1.00 0.00 C ATOM 56 NH1 ARG A 4 -3.900 6.921 3.299 1.00 0.00 N ATOM 57 NH2 ARG A 4 -3.444 7.407 1.077 1.00 0.00 N ATOM 0 H ARG A 4 -10.196 7.314 1.358 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.757 5.189 0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.606 5.730 3.507 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.831 4.019 3.199 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.282 3.973 1.477 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.665 5.596 0.938 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.585 6.234 3.341 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.757 4.710 3.091 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.556 6.140 0.637 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.496 6.487 4.004 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.055 7.418 3.581 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.692 7.344 0.090 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.599 7.904 1.360 1.00 0.00 H new ATOM 68 N ARG A 5 -10.722 3.054 2.366 1.00 0.00 N ATOM 69 CA ARG A 5 -11.671 2.015 2.727 1.00 0.00 C ATOM 70 C ARG A 5 -11.036 0.634 2.557 1.00 0.00 C ATOM 71 O ARG A 5 -11.439 -0.324 3.215 1.00 0.00 O ATOM 72 CB ARG A 5 -12.935 2.099 1.869 1.00 0.00 C ATOM 73 CG ARG A 5 -14.191 1.938 2.728 1.00 0.00 C ATOM 74 CD ARG A 5 -15.168 0.950 2.089 1.00 0.00 C ATOM 75 NE ARG A 5 -16.402 1.655 1.669 1.00 0.00 N ATOM 76 CZ ARG A 5 -17.425 1.066 1.037 1.00 0.00 C ATOM 77 NH1 ARG A 5 -17.370 -0.240 0.744 1.00 0.00 N ATOM 78 NH2 ARG A 5 -18.503 1.784 0.695 1.00 0.00 N ATOM 0 H ARG A 5 -9.777 2.721 2.176 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.946 2.166 3.771 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.964 3.058 1.351 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.912 1.324 1.103 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.914 1.589 3.723 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.677 2.906 2.854 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.702 0.471 1.228 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.415 0.160 2.798 1.00 0.00 H new ATOM 0 HE ARG A 5 -16.477 2.651 1.874 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.548 -0.786 1.002 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -18.150 -0.688 0.263 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -18.544 2.779 0.916 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -19.283 1.336 0.214 1.00 0.00 H new ATOM 89 N LEU A 6 -10.056 0.573 1.669 1.00 0.00 N ATOM 90 CA LEU A 6 -9.362 -0.675 1.402 1.00 0.00 C ATOM 91 C LEU A 6 -8.622 -1.122 2.664 1.00 0.00 C ATOM 92 O LEU A 6 -8.118 -2.242 2.730 1.00 0.00 O ATOM 93 CB LEU A 6 -8.456 -0.534 0.177 1.00 0.00 C ATOM 94 CG LEU A 6 -9.168 -0.373 -1.168 1.00 0.00 C ATOM 95 CD1 LEU A 6 -8.282 0.368 -2.172 1.00 0.00 C ATOM 96 CD2 LEU A 6 -9.636 -1.726 -1.707 1.00 0.00 C ATOM 0 H LEU A 6 -9.725 1.369 1.124 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.075 -1.461 1.154 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.806 0.328 0.327 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.813 -1.412 0.122 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.058 0.236 -1.012 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.812 0.469 -3.119 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.041 1.358 -1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.361 -0.194 -2.329 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.139 -1.582 -2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.775 -2.381 -1.844 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.328 -2.180 -0.998 1.00 0.00 H new ATOM 107 N GLY A 7 -8.581 -0.223 3.638 1.00 0.00 N ATOM 108 CA GLY A 7 -7.911 -0.511 4.895 1.00 0.00 C ATOM 109 C GLY A 7 -6.395 -0.580 4.704 1.00 0.00 C ATOM 110 O GLY A 7 -5.650 0.146 5.361 1.00 0.00 O ATOM 0 H GLY A 7 -9.001 0.705 3.581 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.154 0.260 5.626 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.274 -1.457 5.297 1.00 0.00 H new ATOM 114 N ARG A 8 -5.983 -1.460 3.803 1.00 0.00 N ATOM 115 CA ARG A 8 -4.569 -1.633 3.518 1.00 0.00 C ATOM 116 C ARG A 8 -4.094 -0.577 2.518 1.00 0.00 C ATOM 117 O ARG A 8 -3.471 -0.908 1.512 1.00 0.00 O ATOM 118 CB ARG A 8 -4.287 -3.025 2.952 1.00 0.00 C ATOM 119 CG ARG A 8 -3.891 -4.000 4.063 1.00 0.00 C ATOM 120 CD ARG A 8 -4.315 -5.429 3.714 1.00 0.00 C ATOM 121 NE ARG A 8 -4.936 -6.074 4.893 1.00 0.00 N ATOM 122 CZ ARG A 8 -4.259 -6.464 5.981 1.00 0.00 C ATOM 123 NH1 ARG A 8 -2.933 -6.279 6.046 1.00 0.00 N ATOM 124 NH2 ARG A 8 -4.905 -7.042 7.002 1.00 0.00 N ATOM 0 H ARG A 8 -6.604 -2.061 3.261 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.027 -1.518 4.456 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.172 -3.397 2.435 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.488 -2.966 2.213 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.812 -3.964 4.216 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.357 -3.697 5.001 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.020 -5.415 2.883 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.449 -6.005 3.388 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.944 -6.231 4.876 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.440 -5.842 5.267 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.417 -6.576 6.874 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.914 -7.186 6.952 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.388 -7.339 7.830 1.00 0.00 H new ATOM 135 N LYS A 9 -4.411 0.672 2.831 1.00 0.00 N ATOM 136 CA LYS A 9 -4.026 1.779 1.970 1.00 0.00 C ATOM 137 C LYS A 9 -3.077 2.705 2.734 1.00 0.00 C ATOM 138 O LYS A 9 -2.027 3.087 2.217 1.00 0.00 O ATOM 139 CB LYS A 9 -5.265 2.487 1.419 1.00 0.00 C ATOM 140 CG LYS A 9 -4.873 3.606 0.452 1.00 0.00 C ATOM 141 CD LYS A 9 -4.351 3.035 -0.866 1.00 0.00 C ATOM 142 CE LYS A 9 -4.685 3.963 -2.035 1.00 0.00 C ATOM 143 NZ LYS A 9 -3.507 4.130 -2.916 1.00 0.00 N ATOM 0 H LYS A 9 -4.929 0.942 3.667 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.484 1.413 1.098 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.903 1.766 0.907 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.848 2.900 2.242 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.736 4.244 0.260 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.108 4.234 0.908 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.272 2.896 -0.804 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.790 2.052 -1.040 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.518 3.553 -2.606 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.004 4.934 -1.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.750 4.763 -3.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.722 4.541 -2.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.220 3.204 -3.291 1.00 0.00 H new ATOM 153 N ILE A 10 -3.480 3.040 3.951 1.00 0.00 N ATOM 154 CA ILE A 10 -2.680 3.916 4.789 1.00 0.00 C ATOM 155 C ILE A 10 -1.255 3.364 4.880 1.00 0.00 C ATOM 156 O ILE A 10 -0.293 4.066 4.574 1.00 0.00 O ATOM 157 CB ILE A 10 -3.351 4.115 6.149 1.00 0.00 C ATOM 158 CG1 ILE A 10 -4.795 4.588 5.984 1.00 0.00 C ATOM 159 CG2 ILE A 10 -2.534 5.061 7.031 1.00 0.00 C ATOM 160 CD1 ILE A 10 -5.591 4.383 7.275 1.00 0.00 C ATOM 0 H ILE A 10 -4.350 2.720 4.376 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.610 4.909 4.346 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.385 3.151 6.657 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.807 5.643 5.709 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.270 4.041 5.169 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.034 5.185 7.992 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.540 4.643 7.190 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.445 6.030 6.540 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.615 4.728 7.130 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.598 3.324 7.534 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.128 4.951 8.082 1.00 0.00 H new ATOM 171 N ALA A 11 -1.166 2.112 5.304 1.00 0.00 N ATOM 172 CA ALA A 11 0.125 1.457 5.439 1.00 0.00 C ATOM 173 C ALA A 11 0.535 0.862 4.092 1.00 0.00 C ATOM 174 O ALA A 11 0.541 1.558 3.077 1.00 0.00 O ATOM 175 CB ALA A 11 0.048 0.401 6.545 1.00 0.00 C ATOM 0 H ALA A 11 -1.966 1.533 5.559 1.00 0.00 H new ATOM 0 HA ALA A 11 0.892 2.176 5.727 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.016 -0.091 6.647 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.217 0.880 7.488 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.710 -0.339 6.289 1.00 0.00 H new ATOM 181 N HIS A 12 0.863 -0.422 4.123 1.00 0.00 N ATOM 182 CA HIS A 12 1.275 -1.118 2.916 1.00 0.00 C ATOM 183 C HIS A 12 2.317 -0.283 2.169 1.00 0.00 C ATOM 184 O HIS A 12 2.002 0.783 1.643 1.00 0.00 O ATOM 185 CB HIS A 12 0.062 -1.464 2.050 1.00 0.00 C ATOM 186 CG HIS A 12 -0.338 -2.919 2.104 1.00 0.00 C ATOM 187 ND1 HIS A 12 0.342 -3.855 2.864 1.00 0.00 N ATOM 188 CD2 HIS A 12 -1.353 -3.588 1.486 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.247 -5.032 2.703 1.00 0.00 C ATOM 190 NE2 HIS A 12 -1.296 -4.864 1.848 1.00 0.00 N ATOM 0 H HIS A 12 0.852 -0.998 4.965 1.00 0.00 H new ATOM 0 HA HIS A 12 1.744 -2.066 3.181 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.784 -0.854 2.367 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.279 -1.196 1.016 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.080 -3.153 0.816 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.051 -5.960 3.167 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.932 -5.598 1.538 1.00 0.00 H new ATOM 197 N GLY A 13 3.536 -0.800 2.148 1.00 0.00 N ATOM 198 CA GLY A 13 4.628 -0.115 1.475 1.00 0.00 C ATOM 199 C GLY A 13 5.484 0.667 2.474 1.00 0.00 C ATOM 200 O GLY A 13 6.513 1.232 2.106 1.00 0.00 O ATOM 0 H GLY A 13 3.793 -1.685 2.586 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.248 -0.841 0.949 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.227 0.565 0.724 1.00 0.00 H new ATOM 204 N VAL A 14 5.027 0.674 3.717 1.00 0.00 N ATOM 205 CA VAL A 14 5.737 1.376 4.772 1.00 0.00 C ATOM 206 C VAL A 14 5.893 0.451 5.980 1.00 0.00 C ATOM 207 O VAL A 14 6.974 0.361 6.562 1.00 0.00 O ATOM 208 CB VAL A 14 5.016 2.683 5.108 1.00 0.00 C ATOM 209 CG1 VAL A 14 3.981 2.471 6.215 1.00 0.00 C ATOM 210 CG2 VAL A 14 6.014 3.778 5.493 1.00 0.00 C ATOM 0 H VAL A 14 4.173 0.204 4.017 1.00 0.00 H new ATOM 0 HA VAL A 14 6.739 1.649 4.441 1.00 0.00 H new ATOM 0 HB VAL A 14 4.487 3.012 4.213 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.484 3.416 6.434 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.242 1.739 5.887 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.479 2.106 7.114 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.475 4.696 5.727 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.584 3.460 6.366 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.695 3.959 4.661 1.00 0.00 H new ATOM 220 N LYS A 15 4.798 -0.212 6.323 1.00 0.00 N ATOM 221 CA LYS A 15 4.800 -1.127 7.451 1.00 0.00 C ATOM 222 C LYS A 15 5.660 -2.345 7.114 1.00 0.00 C ATOM 223 O LYS A 15 6.254 -2.956 8.002 1.00 0.00 O ATOM 224 CB LYS A 15 3.367 -1.478 7.856 1.00 0.00 C ATOM 225 CG LYS A 15 3.354 -2.566 8.933 1.00 0.00 C ATOM 226 CD LYS A 15 2.149 -2.404 9.861 1.00 0.00 C ATOM 227 CE LYS A 15 1.902 -3.680 10.669 1.00 0.00 C ATOM 228 NZ LYS A 15 1.848 -4.857 9.773 1.00 0.00 N ATOM 0 H LYS A 15 3.904 -0.133 5.839 1.00 0.00 H new ATOM 0 HA LYS A 15 5.248 -0.654 8.325 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.861 -0.587 8.228 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.811 -1.819 6.982 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.325 -3.549 8.462 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.275 -2.518 9.515 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.318 -1.567 10.539 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.263 -2.164 9.273 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.696 -3.811 11.405 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.966 -3.593 11.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.178 -5.554 10.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.535 -4.559 8.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.793 -5.286 9.706 1.00 0.00 H new ATOM 238 N LYS A 16 5.703 -2.662 5.828 1.00 0.00 N ATOM 239 CA LYS A 16 6.482 -3.796 5.362 1.00 0.00 C ATOM 240 C LYS A 16 7.668 -3.292 4.539 1.00 0.00 C ATOM 241 O LYS A 16 8.752 -3.873 4.583 1.00 0.00 O ATOM 242 CB LYS A 16 5.590 -4.787 4.612 1.00 0.00 C ATOM 243 CG LYS A 16 4.162 -4.254 4.488 1.00 0.00 C ATOM 244 CD LYS A 16 3.419 -4.359 5.822 1.00 0.00 C ATOM 245 CE LYS A 16 1.997 -3.810 5.703 1.00 0.00 C ATOM 246 NZ LYS A 16 1.063 -4.875 5.272 1.00 0.00 N ATOM 0 H LYS A 16 5.211 -2.153 5.094 1.00 0.00 H new ATOM 0 HA LYS A 16 6.893 -4.348 6.207 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.000 -4.972 3.619 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.581 -5.743 5.136 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.185 -3.214 4.162 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.625 -4.816 3.724 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.385 -5.400 6.142 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.962 -3.807 6.589 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.677 -3.404 6.662 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.977 -2.989 4.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.323 -4.464 4.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.585 -5.599 4.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.625 -5.311 6.108 1.00 0.00 H new ATOM 256 N TYR A 17 7.424 -2.214 3.806 1.00 0.00 N ATOM 257 CA TYR A 17 8.458 -1.624 2.975 1.00 0.00 C ATOM 258 C TYR A 17 9.307 -0.632 3.775 1.00 0.00 C ATOM 259 O TYR A 17 10.436 -0.938 4.155 1.00 0.00 O ATOM 260 CB TYR A 17 7.728 -0.871 1.863 1.00 0.00 C ATOM 261 CG TYR A 17 7.440 -1.719 0.622 1.00 0.00 C ATOM 262 CD1 TYR A 17 6.562 -2.780 0.699 1.00 0.00 C ATOM 263 CD2 TYR A 17 8.062 -1.424 -0.574 1.00 0.00 C ATOM 264 CE1 TYR A 17 6.292 -3.578 -0.470 1.00 0.00 C ATOM 265 CE2 TYR A 17 7.792 -2.222 -1.742 1.00 0.00 C ATOM 266 CZ TYR A 17 6.920 -3.259 -1.632 1.00 0.00 C ATOM 267 OH TYR A 17 6.667 -4.013 -2.735 1.00 0.00 O ATOM 0 H TYR A 17 6.524 -1.735 3.771 1.00 0.00 H new ATOM 0 HA TYR A 17 9.125 -2.395 2.589 1.00 0.00 H new ATOM 0 HB2 TYR A 17 6.786 -0.488 2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.326 -0.008 1.570 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.077 -3.013 1.635 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.751 -0.595 -0.634 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.606 -4.411 -0.424 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.272 -2.002 -2.684 1.00 0.00 H new ATOM 0 HH TYR A 17 7.185 -3.669 -3.492 1.00 0.00 H new ATOM 276 N GLY A 18 8.729 0.538 4.005 1.00 0.00 N ATOM 277 CA GLY A 18 9.417 1.578 4.754 1.00 0.00 C ATOM 278 C GLY A 18 9.677 2.803 3.874 1.00 0.00 C ATOM 279 O GLY A 18 9.676 3.932 4.362 1.00 0.00 O ATOM 0 H GLY A 18 7.793 0.789 3.687 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.818 1.866 5.618 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.362 1.192 5.136 1.00 0.00 H new ATOM 283 N PRO A 19 9.901 2.531 2.562 1.00 0.00 N ATOM 284 CA PRO A 19 10.164 3.597 1.611 1.00 0.00 C ATOM 285 C PRO A 19 8.878 4.356 1.271 1.00 0.00 C ATOM 286 O PRO A 19 8.930 5.495 0.809 1.00 0.00 O ATOM 287 CB PRO A 19 10.781 2.909 0.406 1.00 0.00 C ATOM 288 CG PRO A 19 10.418 1.438 0.535 1.00 0.00 C ATOM 289 CD PRO A 19 9.910 1.206 1.948 1.00 0.00 C ATOM 0 HA PRO A 19 10.839 4.356 2.007 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.394 3.327 -0.523 1.00 0.00 H new ATOM 0 HB3 PRO A 19 11.862 3.045 0.390 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.654 1.168 -0.194 1.00 0.00 H new ATOM 0 HG3 PRO A 19 11.287 0.811 0.334 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.913 0.765 1.943 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.558 0.521 2.494 1.00 0.00 H new ATOM 294 N THR A 20 7.757 3.695 1.512 1.00 0.00 N ATOM 295 CA THR A 20 6.460 4.293 1.238 1.00 0.00 C ATOM 296 C THR A 20 6.458 5.770 1.638 1.00 0.00 C ATOM 297 O THR A 20 5.909 6.134 2.678 1.00 0.00 O ATOM 298 CB THR A 20 5.396 3.467 1.960 1.00 0.00 C ATOM 299 OG1 THR A 20 4.867 2.617 0.945 1.00 0.00 O ATOM 300 CG2 THR A 20 4.197 4.311 2.401 1.00 0.00 C ATOM 0 H THR A 20 7.718 2.750 1.894 1.00 0.00 H new ATOM 0 HA THR A 20 6.235 4.277 0.172 1.00 0.00 H new ATOM 0 HB THR A 20 5.841 2.986 2.831 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.553 1.976 0.664 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.472 3.675 2.909 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.533 5.093 3.082 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.732 4.766 1.527 1.00 0.00 H new ATOM 308 N VAL A 21 7.081 6.580 0.795 1.00 0.00 N ATOM 309 CA VAL A 21 7.157 8.010 1.048 1.00 0.00 C ATOM 310 C VAL A 21 5.822 8.495 1.614 1.00 0.00 C ATOM 311 O VAL A 21 4.768 7.956 1.277 1.00 0.00 O ATOM 312 CB VAL A 21 7.568 8.745 -0.229 1.00 0.00 C ATOM 313 CG1 VAL A 21 8.449 7.860 -1.113 1.00 0.00 C ATOM 314 CG2 VAL A 21 6.341 9.238 -0.998 1.00 0.00 C ATOM 0 H VAL A 21 7.538 6.274 -0.064 1.00 0.00 H new ATOM 0 HA VAL A 21 7.923 8.227 1.793 1.00 0.00 H new ATOM 0 HB VAL A 21 8.154 9.617 0.062 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.727 8.407 -2.014 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.350 7.581 -0.566 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.899 6.960 -1.390 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.662 9.757 -1.901 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.717 8.387 -1.271 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.769 9.922 -0.371 1.00 0.00 H new ATOM 324 N LEU A 22 5.908 9.506 2.464 1.00 0.00 N ATOM 325 CA LEU A 22 4.721 10.072 3.081 1.00 0.00 C ATOM 326 C LEU A 22 5.115 10.799 4.367 1.00 0.00 C ATOM 327 O LEU A 22 5.192 12.025 4.392 1.00 0.00 O ATOM 328 CB LEU A 22 3.658 8.989 3.286 1.00 0.00 C ATOM 329 CG LEU A 22 2.571 8.904 2.213 1.00 0.00 C ATOM 330 CD1 LEU A 22 2.133 7.454 1.991 1.00 0.00 C ATOM 331 CD2 LEU A 22 1.389 9.812 2.557 1.00 0.00 C ATOM 0 H LEU A 22 6.784 9.949 2.741 1.00 0.00 H new ATOM 0 HA LEU A 22 4.267 10.814 2.424 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.159 8.023 3.345 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.177 9.158 4.250 1.00 0.00 H new ATOM 0 HG LEU A 22 2.990 9.263 1.273 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.360 7.421 1.224 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.989 6.861 1.669 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.738 7.047 2.922 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.631 9.733 1.778 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.962 9.507 3.512 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.731 10.844 2.626 1.00 0.00 H new ATOM 342 N ARG A 23 5.353 10.011 5.407 1.00 0.00 N ATOM 343 CA ARG A 23 5.737 10.564 6.692 1.00 0.00 C ATOM 344 C ARG A 23 7.254 10.748 6.759 1.00 0.00 C ATOM 345 O ARG A 23 7.791 11.152 7.790 1.00 0.00 O ATOM 346 CB ARG A 23 5.291 9.656 7.839 1.00 0.00 C ATOM 347 CG ARG A 23 6.068 8.340 7.832 1.00 0.00 C ATOM 348 CD ARG A 23 5.123 7.142 7.949 1.00 0.00 C ATOM 349 NE ARG A 23 5.636 6.191 8.962 1.00 0.00 N ATOM 350 CZ ARG A 23 5.631 6.423 10.281 1.00 0.00 C ATOM 351 NH1 ARG A 23 5.143 7.579 10.756 1.00 0.00 N ATOM 352 NH2 ARG A 23 6.115 5.503 11.126 1.00 0.00 N ATOM 0 H ARG A 23 5.287 8.993 5.384 1.00 0.00 H new ATOM 0 HA ARG A 23 5.244 11.531 6.796 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.442 10.166 8.790 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.224 9.452 7.752 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.648 8.261 6.912 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.778 8.329 8.659 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.125 7.481 8.228 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.032 6.644 6.984 1.00 0.00 H new ATOM 0 HE ARG A 23 6.017 5.303 8.634 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.776 8.280 10.113 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.139 7.756 11.760 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.488 4.625 10.765 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.111 5.681 12.130 1.00 0.00 H new ATOM 363 N ILE A 24 7.906 10.441 5.648 1.00 0.00 N ATOM 364 CA ILE A 24 9.352 10.567 5.566 1.00 0.00 C ATOM 365 C ILE A 24 9.711 11.589 4.485 1.00 0.00 C ATOM 366 O ILE A 24 10.556 12.456 4.703 1.00 0.00 O ATOM 367 CB ILE A 24 9.998 9.197 5.356 1.00 0.00 C ATOM 368 CG1 ILE A 24 9.193 8.359 4.358 1.00 0.00 C ATOM 369 CG2 ILE A 24 10.190 8.472 6.689 1.00 0.00 C ATOM 370 CD1 ILE A 24 10.116 7.469 3.522 1.00 0.00 C ATOM 0 H ILE A 24 7.459 10.105 4.795 1.00 0.00 H new ATOM 0 HA ILE A 24 9.755 10.943 6.506 1.00 0.00 H new ATOM 0 HB ILE A 24 10.988 9.348 4.926 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.473 7.741 4.894 1.00 0.00 H new ATOM 0 HG13 ILE A 24 8.623 9.016 3.702 1.00 0.00 H new ATOM 0 HG21 ILE A 24 10.651 7.500 6.512 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.834 9.066 7.337 1.00 0.00 H new ATOM 0 HG23 ILE A 24 9.222 8.332 7.170 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.520 6.884 2.821 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.819 8.092 2.969 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.667 6.796 4.180 1.00 0.00 H new ATOM 381 N ILE A 25 9.050 11.454 3.345 1.00 0.00 N ATOM 382 CA ILE A 25 9.289 12.355 2.231 1.00 0.00 C ATOM 383 C ILE A 25 8.065 13.251 2.033 1.00 0.00 C ATOM 384 O ILE A 25 8.193 14.400 1.613 1.00 0.00 O ATOM 385 CB ILE A 25 9.681 11.567 0.979 1.00 0.00 C ATOM 386 CG1 ILE A 25 10.033 10.120 1.331 1.00 0.00 C ATOM 387 CG2 ILE A 25 10.815 12.265 0.225 1.00 0.00 C ATOM 388 CD1 ILE A 25 10.681 9.409 0.141 1.00 0.00 C ATOM 0 H ILE A 25 8.349 10.734 3.169 1.00 0.00 H new ATOM 0 HA ILE A 25 10.133 13.010 2.446 1.00 0.00 H new ATOM 0 HB ILE A 25 8.821 11.536 0.311 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.713 10.104 2.183 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.132 9.586 1.632 1.00 0.00 H new ATOM 0 HG21 ILE A 25 11.075 11.685 -0.660 1.00 0.00 H new ATOM 0 HG22 ILE A 25 10.492 13.262 -0.076 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.687 12.347 0.874 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.921 8.382 0.417 1.00 0.00 H new ATOM 0 HD12 ILE A 25 9.989 9.405 -0.701 1.00 0.00 H new ATOM 0 HD13 ILE A 25 11.595 9.932 -0.142 1.00 0.00 H new ATOM 399 N ARG A 26 6.904 12.692 2.348 1.00 0.00 N ATOM 400 CA ARG A 26 5.659 13.428 2.210 1.00 0.00 C ATOM 401 C ARG A 26 5.639 14.197 0.888 1.00 0.00 C ATOM 402 O ARG A 26 4.831 15.106 0.707 1.00 0.00 O ATOM 403 CB ARG A 26 5.469 14.412 3.366 1.00 0.00 C ATOM 404 CG ARG A 26 6.523 14.190 4.453 1.00 0.00 C ATOM 405 CD ARG A 26 5.891 14.234 5.847 1.00 0.00 C ATOM 406 NE ARG A 26 6.314 15.464 6.555 1.00 0.00 N ATOM 407 CZ ARG A 26 5.746 16.664 6.379 1.00 0.00 C ATOM 408 NH1 ARG A 26 4.728 16.806 5.521 1.00 0.00 N ATOM 409 NH2 ARG A 26 6.195 17.725 7.065 1.00 0.00 N ATOM 0 H ARG A 26 6.800 11.739 2.698 1.00 0.00 H new ATOM 0 HA ARG A 26 4.844 12.704 2.226 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.536 15.434 2.993 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.472 14.292 3.791 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.010 13.227 4.301 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.296 14.954 4.376 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.804 14.207 5.764 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.189 13.355 6.418 1.00 0.00 H new ATOM 0 HE ARG A 26 7.086 15.393 7.218 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.384 15.999 5.000 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.297 17.721 5.388 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.969 17.618 7.721 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.763 18.639 6.931 1.00 0.00 H new ATOM 420 N ILE A 27 6.537 13.802 -0.003 1.00 0.00 N ATOM 421 CA ILE A 27 6.633 14.442 -1.304 1.00 0.00 C ATOM 422 C ILE A 27 6.419 13.396 -2.400 1.00 0.00 C ATOM 423 O ILE A 27 5.600 13.592 -3.298 1.00 0.00 O ATOM 424 CB ILE A 27 7.953 15.203 -1.430 1.00 0.00 C ATOM 425 CG1 ILE A 27 8.136 16.182 -0.269 1.00 0.00 C ATOM 426 CG2 ILE A 27 8.056 15.901 -2.788 1.00 0.00 C ATOM 427 CD1 ILE A 27 9.496 15.986 0.404 1.00 0.00 C ATOM 0 H ILE A 27 7.205 13.046 0.151 1.00 0.00 H new ATOM 0 HA ILE A 27 5.848 15.190 -1.419 1.00 0.00 H new ATOM 0 HB ILE A 27 8.768 14.482 -1.375 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.051 17.205 -0.635 1.00 0.00 H new ATOM 0 HG13 ILE A 27 7.340 16.038 0.462 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.004 16.435 -2.852 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.004 15.158 -3.584 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.234 16.608 -2.897 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.601 16.694 1.226 1.00 0.00 H new ATOM 0 HD12 ILE A 27 9.568 14.969 0.790 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.290 16.155 -0.324 1.00 0.00 H new ATOM 438 N ALA A 28 7.167 12.308 -2.289 1.00 0.00 N ATOM 439 CA ALA A 28 7.068 11.231 -3.260 1.00 0.00 C ATOM 440 C ALA A 28 7.663 11.694 -4.591 1.00 0.00 C ATOM 441 O ALA A 28 7.070 11.481 -5.646 1.00 0.00 O ATOM 442 CB ALA A 28 5.607 10.796 -3.393 1.00 0.00 C ATOM 0 H ALA A 28 7.844 12.149 -1.542 1.00 0.00 H new ATOM 0 HA ALA A 28 7.637 10.362 -2.929 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.533 9.988 -4.121 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.242 10.448 -2.427 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.005 11.641 -3.726 1.00 0.00 H new ATOM 448 N GLY A 29 8.827 12.319 -4.496 1.00 0.00 N ATOM 449 CA GLY A 29 9.511 12.813 -5.679 1.00 0.00 C ATOM 450 C GLY A 29 10.152 11.666 -6.462 1.00 0.00 C ATOM 451 O GLY A 29 11.365 11.655 -6.669 1.00 0.00 O ATOM 0 H GLY A 29 9.314 12.495 -3.617 1.00 0.00 H new ATOM 0 HA2 GLY A 29 8.804 13.343 -6.317 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.277 13.531 -5.387 1.00 0.00 H new TER 455 GLY A 29