USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 253 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 HIS : no HE2:sc= -1.74 K(o=-1.7,f=-9!) USER MOD Single : A 1 HIS N :NH3+ 136:sc= 0.0197 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -168:sc= 0.865 (180deg=0.541) USER MOD Single : A 9 LYS NZ :NH3+ 157:sc=-0.00599 (180deg=-0.145) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -1.25 K(o=-1.3,f=-2.7!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.156 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 17.880 6.420 3.200 1.00 8.18 N ATOM 2 CA HIS A 1 17.088 5.616 4.163 1.00 7.79 C ATOM 3 C HIS A 1 16.989 4.167 3.708 1.00 6.88 C ATOM 4 O HIS A 1 16.881 3.892 2.515 1.00 6.75 O ATOM 5 CB HIS A 1 15.691 6.233 4.294 1.00 8.46 C ATOM 6 CG HIS A 1 14.691 5.338 4.967 1.00 9.04 C ATOM 7 ND1 HIS A 1 14.220 4.177 4.395 1.00 9.43 N ATOM 8 CD2 HIS A 1 14.079 5.434 6.172 1.00 9.56 C ATOM 9 CE1 HIS A 1 13.364 3.596 5.214 1.00 10.13 C ATOM 10 NE2 HIS A 1 13.261 4.338 6.301 1.00 10.21 N ATOM 0 H1 HIS A 1 17.402 7.328 3.030 1.00 8.18 H new ATOM 0 H2 HIS A 1 18.828 6.595 3.591 1.00 8.18 H new ATOM 0 H3 HIS A 1 17.966 5.901 2.303 1.00 8.18 H new ATOM 0 HA HIS A 1 17.586 5.625 5.133 1.00 7.79 H new ATOM 0 HB2 HIS A 1 15.767 7.164 4.856 1.00 8.46 H new ATOM 0 HB3 HIS A 1 15.323 6.490 3.301 1.00 8.46 H new ATOM 0 HD1 HIS A 1 14.491 3.821 3.479 1.00 9.43 H new ATOM 0 HD2 HIS A 1 14.210 6.225 6.896 1.00 9.56 H new ATOM 0 HE1 HIS A 1 12.838 2.672 5.027 1.00 10.13 H new ATOM 21 N VAL A 2 17.035 3.250 4.667 1.00 6.57 N ATOM 22 CA VAL A 2 16.952 1.822 4.377 1.00 6.00 C ATOM 23 C VAL A 2 15.578 1.446 3.819 1.00 5.36 C ATOM 24 O VAL A 2 14.797 0.753 4.468 1.00 5.72 O ATOM 25 CB VAL A 2 17.244 0.974 5.634 1.00 6.61 C ATOM 26 CG1 VAL A 2 18.681 1.175 6.092 1.00 6.96 C ATOM 27 CG2 VAL A 2 16.268 1.314 6.756 1.00 7.14 C ATOM 0 H VAL A 2 17.130 3.471 5.658 1.00 6.57 H new ATOM 0 HA VAL A 2 17.710 1.609 3.624 1.00 6.00 H new ATOM 0 HB VAL A 2 17.110 -0.076 5.376 1.00 6.61 H new ATOM 0 HG11 VAL A 2 18.868 0.570 6.979 1.00 6.96 H new ATOM 0 HG12 VAL A 2 19.362 0.873 5.296 1.00 6.96 H new ATOM 0 HG13 VAL A 2 18.844 2.226 6.329 1.00 6.96 H new ATOM 0 HG21 VAL A 2 16.493 0.704 7.631 1.00 7.14 H new ATOM 0 HG22 VAL A 2 16.364 2.369 7.014 1.00 7.14 H new ATOM 0 HG23 VAL A 2 15.249 1.112 6.426 1.00 7.14 H new ATOM 37 N ASP A 3 15.286 1.916 2.613 1.00 4.80 N ATOM 38 CA ASP A 3 14.010 1.629 1.972 1.00 4.57 C ATOM 39 C ASP A 3 13.835 0.128 1.788 1.00 3.91 C ATOM 40 O ASP A 3 12.765 -0.422 2.047 1.00 4.19 O ATOM 41 CB ASP A 3 13.921 2.323 0.606 1.00 4.92 C ATOM 42 CG ASP A 3 14.033 3.835 0.691 1.00 5.34 C ATOM 43 OD1 ASP A 3 14.210 4.362 1.813 1.00 5.78 O ATOM 44 OD2 ASP A 3 13.943 4.495 -0.364 1.00 5.56 O ATOM 0 H ASP A 3 15.915 2.497 2.060 1.00 4.80 H new ATOM 0 HA ASP A 3 13.217 2.009 2.616 1.00 4.57 H new ATOM 0 HB2 ASP A 3 14.713 1.943 -0.039 1.00 4.92 H new ATOM 0 HB3 ASP A 3 12.973 2.062 0.135 1.00 4.92 H new ATOM 49 N LYS A 4 14.898 -0.527 1.325 1.00 3.50 N ATOM 50 CA LYS A 4 14.868 -1.966 1.087 1.00 3.23 C ATOM 51 C LYS A 4 13.732 -2.306 0.126 1.00 2.56 C ATOM 52 O LYS A 4 13.914 -2.299 -1.091 1.00 2.97 O ATOM 53 CB LYS A 4 14.706 -2.733 2.406 1.00 3.82 C ATOM 54 CG LYS A 4 15.859 -2.532 3.380 1.00 4.30 C ATOM 55 CD LYS A 4 17.168 -3.080 2.825 1.00 4.96 C ATOM 56 CE LYS A 4 18.295 -2.961 3.838 1.00 5.64 C ATOM 57 NZ LYS A 4 19.565 -3.551 3.329 1.00 6.36 N ATOM 0 H LYS A 4 15.790 -0.083 1.108 1.00 3.50 H new ATOM 0 HA LYS A 4 15.815 -2.267 0.638 1.00 3.23 H new ATOM 0 HB2 LYS A 4 13.779 -2.420 2.886 1.00 3.82 H new ATOM 0 HB3 LYS A 4 14.609 -3.796 2.187 1.00 3.82 H new ATOM 0 HG2 LYS A 4 15.972 -1.470 3.596 1.00 4.30 H new ATOM 0 HG3 LYS A 4 15.629 -3.026 4.324 1.00 4.30 H new ATOM 0 HD2 LYS A 4 17.037 -4.125 2.546 1.00 4.96 H new ATOM 0 HD3 LYS A 4 17.435 -2.539 1.917 1.00 4.96 H new ATOM 0 HE2 LYS A 4 18.455 -1.911 4.081 1.00 5.64 H new ATOM 0 HE3 LYS A 4 18.007 -3.462 4.762 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 20.308 -3.450 4.049 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 19.420 -4.560 3.121 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 19.854 -3.056 2.461 1.00 6.36 H new ATOM 71 N LYS A 5 12.552 -2.561 0.674 1.00 2.10 N ATOM 72 CA LYS A 5 11.383 -2.858 -0.139 1.00 1.83 C ATOM 73 C LYS A 5 10.786 -1.554 -0.666 1.00 1.47 C ATOM 74 O LYS A 5 9.600 -1.270 -0.481 1.00 1.71 O ATOM 75 CB LYS A 5 10.354 -3.664 0.665 1.00 2.52 C ATOM 76 CG LYS A 5 9.847 -2.971 1.923 1.00 3.17 C ATOM 77 CD LYS A 5 9.053 -3.935 2.796 1.00 3.80 C ATOM 78 CE LYS A 5 8.425 -3.241 3.996 1.00 4.60 C ATOM 79 NZ LYS A 5 7.297 -2.350 3.604 1.00 5.23 N ATOM 0 H LYS A 5 12.380 -2.568 1.679 1.00 2.10 H new ATOM 0 HA LYS A 5 11.680 -3.472 -0.990 1.00 1.83 H new ATOM 0 HB2 LYS A 5 9.503 -3.887 0.021 1.00 2.52 H new ATOM 0 HB3 LYS A 5 10.799 -4.618 0.946 1.00 2.52 H new ATOM 0 HG2 LYS A 5 10.690 -2.573 2.488 1.00 3.17 H new ATOM 0 HG3 LYS A 5 9.220 -2.123 1.648 1.00 3.17 H new ATOM 0 HD2 LYS A 5 8.270 -4.403 2.199 1.00 3.80 H new ATOM 0 HD3 LYS A 5 9.709 -4.733 3.143 1.00 3.80 H new ATOM 0 HE2 LYS A 5 8.065 -3.991 4.700 1.00 4.60 H new ATOM 0 HE3 LYS A 5 9.185 -2.656 4.514 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 7.033 -1.749 4.410 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 7.589 -1.750 2.806 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 6.480 -2.928 3.321 1.00 5.23 H new ATOM 93 N VAL A 6 11.643 -0.764 -1.311 1.00 1.55 N ATOM 94 CA VAL A 6 11.262 0.529 -1.873 1.00 1.78 C ATOM 95 C VAL A 6 10.183 0.382 -2.948 1.00 1.59 C ATOM 96 O VAL A 6 10.430 0.585 -4.136 1.00 2.17 O ATOM 97 CB VAL A 6 12.491 1.267 -2.455 1.00 2.51 C ATOM 98 CG1 VAL A 6 13.113 0.478 -3.602 1.00 3.26 C ATOM 99 CG2 VAL A 6 12.116 2.676 -2.899 1.00 3.03 C ATOM 0 H VAL A 6 12.623 -1.004 -1.458 1.00 1.55 H new ATOM 0 HA VAL A 6 10.850 1.122 -1.057 1.00 1.78 H new ATOM 0 HB VAL A 6 13.239 1.350 -1.666 1.00 2.51 H new ATOM 0 HG11 VAL A 6 13.974 1.020 -3.992 1.00 3.26 H new ATOM 0 HG12 VAL A 6 13.433 -0.499 -3.240 1.00 3.26 H new ATOM 0 HG13 VAL A 6 12.377 0.348 -4.395 1.00 3.26 H new ATOM 0 HG21 VAL A 6 12.996 3.176 -3.305 1.00 3.03 H new ATOM 0 HG22 VAL A 6 11.343 2.622 -3.666 1.00 3.03 H new ATOM 0 HG23 VAL A 6 11.741 3.239 -2.044 1.00 3.03 H new ATOM 109 N ALA A 7 8.987 0.022 -2.509 1.00 1.19 N ATOM 110 CA ALA A 7 7.847 -0.164 -3.396 1.00 1.43 C ATOM 111 C ALA A 7 6.682 -0.741 -2.608 1.00 1.25 C ATOM 112 O ALA A 7 5.558 -0.248 -2.680 1.00 1.76 O ATOM 113 CB ALA A 7 8.210 -1.076 -4.562 1.00 1.84 C ATOM 0 H ALA A 7 8.778 -0.150 -1.526 1.00 1.19 H new ATOM 0 HA ALA A 7 7.558 0.803 -3.808 1.00 1.43 H new ATOM 0 HB1 ALA A 7 7.343 -1.200 -5.211 1.00 1.84 H new ATOM 0 HB2 ALA A 7 9.028 -0.632 -5.130 1.00 1.84 H new ATOM 0 HB3 ALA A 7 8.520 -2.049 -4.180 1.00 1.84 H new ATOM 119 N ASP A 8 6.977 -1.780 -1.835 1.00 0.98 N ATOM 120 CA ASP A 8 5.980 -2.440 -1.001 1.00 1.22 C ATOM 121 C ASP A 8 5.139 -1.413 -0.249 1.00 1.07 C ATOM 122 O ASP A 8 3.910 -1.459 -0.276 1.00 1.30 O ATOM 123 CB ASP A 8 6.685 -3.381 -0.018 1.00 1.48 C ATOM 124 CG ASP A 8 5.787 -3.860 1.106 1.00 2.15 C ATOM 125 OD1 ASP A 8 5.411 -3.026 1.960 1.00 2.64 O ATOM 126 OD2 ASP A 8 5.489 -5.068 1.153 1.00 2.85 O ATOM 0 H ASP A 8 7.910 -2.187 -1.769 1.00 0.98 H new ATOM 0 HA ASP A 8 5.310 -3.019 -1.637 1.00 1.22 H new ATOM 0 HB2 ASP A 8 7.065 -4.245 -0.563 1.00 1.48 H new ATOM 0 HB3 ASP A 8 7.547 -2.869 0.409 1.00 1.48 H new ATOM 131 N LYS A 9 5.812 -0.479 0.412 1.00 0.92 N ATOM 132 CA LYS A 9 5.126 0.562 1.167 1.00 1.12 C ATOM 133 C LYS A 9 4.187 1.363 0.266 1.00 1.02 C ATOM 134 O LYS A 9 3.044 1.631 0.631 1.00 1.60 O ATOM 135 CB LYS A 9 6.136 1.485 1.855 1.00 1.40 C ATOM 136 CG LYS A 9 7.130 2.148 0.909 1.00 2.18 C ATOM 137 CD LYS A 9 8.125 3.010 1.676 1.00 2.82 C ATOM 138 CE LYS A 9 9.128 3.682 0.749 1.00 3.48 C ATOM 139 NZ LYS A 9 8.477 4.653 -0.172 1.00 4.01 N ATOM 0 H LYS A 9 6.830 -0.421 0.441 1.00 0.92 H new ATOM 0 HA LYS A 9 4.523 0.080 1.937 1.00 1.12 H new ATOM 0 HB2 LYS A 9 5.592 2.261 2.393 1.00 1.40 H new ATOM 0 HB3 LYS A 9 6.688 0.909 2.598 1.00 1.40 H new ATOM 0 HG2 LYS A 9 7.665 1.384 0.345 1.00 2.18 H new ATOM 0 HG3 LYS A 9 6.594 2.762 0.185 1.00 2.18 H new ATOM 0 HD2 LYS A 9 7.586 3.771 2.240 1.00 2.82 H new ATOM 0 HD3 LYS A 9 8.657 2.393 2.400 1.00 2.82 H new ATOM 0 HE2 LYS A 9 9.882 4.197 1.344 1.00 3.48 H new ATOM 0 HE3 LYS A 9 9.647 2.922 0.165 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 9.179 5.349 -0.495 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 8.088 4.146 -0.993 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 7.708 5.143 0.328 1.00 4.01 H new ATOM 153 N VAL A 10 4.662 1.722 -0.922 1.00 0.73 N ATOM 154 CA VAL A 10 3.836 2.468 -1.865 1.00 0.90 C ATOM 155 C VAL A 10 2.634 1.623 -2.250 1.00 0.94 C ATOM 156 O VAL A 10 1.486 2.074 -2.189 1.00 1.11 O ATOM 157 CB VAL A 10 4.619 2.862 -3.134 1.00 1.22 C ATOM 158 CG1 VAL A 10 3.704 3.555 -4.135 1.00 1.64 C ATOM 159 CG2 VAL A 10 5.800 3.753 -2.777 1.00 1.71 C ATOM 0 H VAL A 10 5.604 1.512 -1.252 1.00 0.73 H new ATOM 0 HA VAL A 10 3.516 3.389 -1.378 1.00 0.90 H new ATOM 0 HB VAL A 10 5.004 1.953 -3.597 1.00 1.22 H new ATOM 0 HG11 VAL A 10 4.275 3.825 -5.023 1.00 1.64 H new ATOM 0 HG12 VAL A 10 2.894 2.881 -4.415 1.00 1.64 H new ATOM 0 HG13 VAL A 10 3.287 4.455 -3.684 1.00 1.64 H new ATOM 0 HG21 VAL A 10 6.341 4.021 -3.685 1.00 1.71 H new ATOM 0 HG22 VAL A 10 5.438 4.658 -2.289 1.00 1.71 H new ATOM 0 HG23 VAL A 10 6.468 3.219 -2.101 1.00 1.71 H new ATOM 169 N LEU A 11 2.912 0.378 -2.605 1.00 1.01 N ATOM 170 CA LEU A 11 1.866 -0.563 -2.958 1.00 1.36 C ATOM 171 C LEU A 11 0.844 -0.597 -1.837 1.00 1.43 C ATOM 172 O LEU A 11 -0.363 -0.606 -2.070 1.00 1.92 O ATOM 173 CB LEU A 11 2.465 -1.955 -3.183 1.00 1.65 C ATOM 174 CG LEU A 11 1.453 -3.090 -3.365 1.00 2.03 C ATOM 175 CD1 LEU A 11 0.656 -2.907 -4.648 1.00 2.69 C ATOM 176 CD2 LEU A 11 2.158 -4.439 -3.357 1.00 2.62 C ATOM 0 H LEU A 11 3.857 -0.003 -2.656 1.00 1.01 H new ATOM 0 HA LEU A 11 1.381 -0.251 -3.883 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.104 -1.917 -4.065 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.106 -2.196 -2.335 1.00 1.65 H new ATOM 0 HG LEU A 11 0.755 -3.061 -2.528 1.00 2.03 H new ATOM 0 HD11 LEU A 11 -0.056 -3.726 -4.754 1.00 2.69 H new ATOM 0 HD12 LEU A 11 0.117 -1.960 -4.610 1.00 2.69 H new ATOM 0 HD13 LEU A 11 1.335 -2.904 -5.501 1.00 2.69 H new ATOM 0 HD21 LEU A 11 1.424 -5.234 -3.487 1.00 2.62 H new ATOM 0 HD22 LEU A 11 2.882 -4.476 -4.171 1.00 2.62 H new ATOM 0 HD23 LEU A 11 2.674 -4.574 -2.407 1.00 2.62 H new ATOM 188 N LEU A 12 1.354 -0.591 -0.613 1.00 1.31 N ATOM 189 CA LEU A 12 0.518 -0.603 0.572 1.00 1.58 C ATOM 190 C LEU A 12 -0.380 0.630 0.588 1.00 1.48 C ATOM 191 O LEU A 12 -1.588 0.531 0.807 1.00 1.77 O ATOM 192 CB LEU A 12 1.401 -0.630 1.825 1.00 1.75 C ATOM 193 CG LEU A 12 0.700 -1.054 3.116 1.00 2.21 C ATOM 194 CD1 LEU A 12 0.267 -2.511 3.033 1.00 2.77 C ATOM 195 CD2 LEU A 12 1.613 -0.832 4.316 1.00 2.77 C ATOM 0 H LEU A 12 2.355 -0.578 -0.417 1.00 1.31 H new ATOM 0 HA LEU A 12 -0.110 -1.494 0.560 1.00 1.58 H new ATOM 0 HB2 LEU A 12 2.235 -1.308 1.646 1.00 1.75 H new ATOM 0 HB3 LEU A 12 1.824 0.364 1.971 1.00 1.75 H new ATOM 0 HG LEU A 12 -0.190 -0.439 3.244 1.00 2.21 H new ATOM 0 HD11 LEU A 12 -0.230 -2.796 3.960 1.00 2.77 H new ATOM 0 HD12 LEU A 12 -0.422 -2.639 2.198 1.00 2.77 H new ATOM 0 HD13 LEU A 12 1.142 -3.143 2.882 1.00 2.77 H new ATOM 0 HD21 LEU A 12 1.098 -1.139 5.226 1.00 2.77 H new ATOM 0 HD22 LEU A 12 2.521 -1.422 4.196 1.00 2.77 H new ATOM 0 HD23 LEU A 12 1.873 0.224 4.385 1.00 2.77 H new ATOM 207 N LEU A 13 0.221 1.792 0.349 1.00 1.19 N ATOM 208 CA LEU A 13 -0.522 3.049 0.337 1.00 1.27 C ATOM 209 C LEU A 13 -1.727 2.973 -0.591 1.00 1.16 C ATOM 210 O LEU A 13 -2.859 3.221 -0.171 1.00 1.51 O ATOM 211 CB LEU A 13 0.378 4.212 -0.096 1.00 1.35 C ATOM 212 CG LEU A 13 1.491 4.589 0.886 1.00 1.75 C ATOM 213 CD1 LEU A 13 2.327 5.732 0.328 1.00 2.27 C ATOM 214 CD2 LEU A 13 0.905 4.966 2.240 1.00 2.26 C ATOM 0 H LEU A 13 1.219 1.890 0.161 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.873 3.224 1.354 1.00 1.27 H new ATOM 0 HB2 LEU A 13 0.833 3.958 -1.053 1.00 1.35 H new ATOM 0 HB3 LEU A 13 -0.247 5.089 -0.263 1.00 1.35 H new ATOM 0 HG LEU A 13 2.138 3.723 1.023 1.00 1.75 H new ATOM 0 HD11 LEU A 13 3.114 5.988 1.038 1.00 2.27 H new ATOM 0 HD12 LEU A 13 2.776 5.427 -0.617 1.00 2.27 H new ATOM 0 HD13 LEU A 13 1.691 6.601 0.163 1.00 2.27 H new ATOM 0 HD21 LEU A 13 1.711 5.231 2.924 1.00 2.26 H new ATOM 0 HD22 LEU A 13 0.235 5.817 2.122 1.00 2.26 H new ATOM 0 HD23 LEU A 13 0.349 4.120 2.644 1.00 2.26 H new ATOM 226 N LYS A 14 -1.486 2.643 -1.855 1.00 1.02 N ATOM 227 CA LYS A 14 -2.570 2.561 -2.825 1.00 1.30 C ATOM 228 C LYS A 14 -3.510 1.415 -2.488 1.00 1.38 C ATOM 229 O LYS A 14 -4.727 1.580 -2.520 1.00 1.81 O ATOM 230 CB LYS A 14 -2.032 2.426 -4.253 1.00 1.67 C ATOM 231 CG LYS A 14 -1.321 1.115 -4.541 1.00 2.27 C ATOM 232 CD LYS A 14 -0.742 1.109 -5.949 1.00 2.79 C ATOM 233 CE LYS A 14 -0.140 -0.239 -6.304 1.00 3.38 C ATOM 234 NZ LYS A 14 0.531 -0.216 -7.633 1.00 3.82 N ATOM 0 H LYS A 14 -0.561 2.430 -2.228 1.00 1.02 H new ATOM 0 HA LYS A 14 -3.135 3.492 -2.772 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -2.862 2.535 -4.951 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -1.343 3.248 -4.446 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -0.523 0.962 -3.815 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -2.019 0.285 -4.427 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -1.525 1.358 -6.665 1.00 2.79 H new ATOM 0 HD3 LYS A 14 0.022 1.882 -6.031 1.00 2.79 H new ATOM 0 HE2 LYS A 14 0.581 -0.527 -5.539 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -0.923 -0.997 -6.306 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 0.929 -1.155 -7.837 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -0.162 0.034 -8.367 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 1.296 0.489 -7.624 1.00 3.82 H new ATOM 248 N GLN A 15 -2.952 0.259 -2.141 1.00 1.34 N ATOM 249 CA GLN A 15 -3.777 -0.888 -1.782 1.00 1.58 C ATOM 250 C GLN A 15 -4.811 -0.481 -0.746 1.00 1.07 C ATOM 251 O GLN A 15 -6.003 -0.754 -0.896 1.00 1.07 O ATOM 252 CB GLN A 15 -2.924 -2.032 -1.237 1.00 2.44 C ATOM 253 CG GLN A 15 -2.262 -2.872 -2.314 1.00 3.03 C ATOM 254 CD GLN A 15 -1.518 -4.056 -1.737 1.00 3.39 C ATOM 255 OE1 GLN A 15 -0.603 -3.901 -0.932 1.00 3.98 O ATOM 256 NE2 GLN A 15 -1.911 -5.253 -2.140 1.00 3.48 N ATOM 0 H GLN A 15 -1.946 0.093 -2.101 1.00 1.34 H new ATOM 0 HA GLN A 15 -4.282 -1.236 -2.683 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -2.153 -1.619 -0.586 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -3.550 -2.677 -0.620 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -3.019 -3.226 -3.013 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -1.569 -2.251 -2.882 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -2.675 -5.340 -2.810 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -1.450 -6.089 -1.781 1.00 3.48 H new ATOM 265 N LEU A 16 -4.350 0.199 0.296 1.00 1.29 N ATOM 266 CA LEU A 16 -5.239 0.665 1.347 1.00 1.69 C ATOM 267 C LEU A 16 -6.281 1.611 0.763 1.00 1.44 C ATOM 268 O LEU A 16 -7.467 1.511 1.075 1.00 1.64 O ATOM 269 CB LEU A 16 -4.445 1.342 2.468 1.00 2.52 C ATOM 270 CG LEU A 16 -3.900 0.393 3.547 1.00 3.33 C ATOM 271 CD1 LEU A 16 -3.087 -0.740 2.933 1.00 4.10 C ATOM 272 CD2 LEU A 16 -3.059 1.164 4.555 1.00 3.88 C ATOM 0 H LEU A 16 -3.368 0.439 0.434 1.00 1.29 H new ATOM 0 HA LEU A 16 -5.755 -0.192 1.780 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -3.608 1.881 2.024 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -5.084 2.084 2.948 1.00 2.52 H new ATOM 0 HG LEU A 16 -4.752 -0.050 4.063 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -2.717 -1.392 3.724 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -3.718 -1.314 2.255 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -2.244 -0.325 2.381 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -2.680 0.478 5.313 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -2.221 1.638 4.043 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -3.673 1.928 5.032 1.00 3.88 H new ATOM 284 N ARG A 17 -5.845 2.512 -0.112 1.00 1.58 N ATOM 285 CA ARG A 17 -6.776 3.437 -0.747 1.00 2.19 C ATOM 286 C ARG A 17 -7.871 2.646 -1.446 1.00 1.89 C ATOM 287 O ARG A 17 -9.057 2.953 -1.321 1.00 2.35 O ATOM 288 CB ARG A 17 -6.060 4.336 -1.759 1.00 2.89 C ATOM 289 CG ARG A 17 -5.053 5.290 -1.135 1.00 3.35 C ATOM 290 CD ARG A 17 -4.294 6.062 -2.202 1.00 4.06 C ATOM 291 NE ARG A 17 -3.231 6.887 -1.634 1.00 4.71 N ATOM 292 CZ ARG A 17 -2.381 7.603 -2.362 1.00 5.51 C ATOM 293 NH1 ARG A 17 -2.463 7.589 -3.684 1.00 5.81 N ATOM 294 NH2 ARG A 17 -1.450 8.332 -1.771 1.00 6.32 N ATOM 0 H ARG A 17 -4.871 2.621 -0.394 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.210 4.075 0.023 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -5.547 3.708 -2.488 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -6.804 4.916 -2.305 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -5.569 5.988 -0.475 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -4.350 4.729 -0.519 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -3.865 5.362 -2.919 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -4.989 6.696 -2.753 1.00 4.06 H new ATOM 0 HE ARG A 17 -3.136 6.915 -0.619 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -3.180 7.028 -4.145 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -1.810 8.139 -4.241 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -1.383 8.346 -0.753 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -0.799 8.881 -2.333 1.00 6.32 H new ATOM 308 N ILE A 18 -7.455 1.607 -2.169 1.00 1.49 N ATOM 309 CA ILE A 18 -8.386 0.745 -2.885 1.00 1.87 C ATOM 310 C ILE A 18 -9.386 0.122 -1.918 1.00 1.67 C ATOM 311 O ILE A 18 -10.579 0.023 -2.211 1.00 2.25 O ATOM 312 CB ILE A 18 -7.647 -0.369 -3.655 1.00 2.26 C ATOM 313 CG1 ILE A 18 -6.713 0.244 -4.705 1.00 2.76 C ATOM 314 CG2 ILE A 18 -8.642 -1.319 -4.312 1.00 3.01 C ATOM 315 CD1 ILE A 18 -5.851 -0.772 -5.423 1.00 3.38 C ATOM 0 H ILE A 18 -6.475 1.344 -2.273 1.00 1.49 H new ATOM 0 HA ILE A 18 -8.918 1.366 -3.606 1.00 1.87 H new ATOM 0 HB ILE A 18 -7.047 -0.941 -2.947 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -7.311 0.783 -5.440 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -6.068 0.977 -4.220 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -8.101 -2.097 -4.850 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -9.269 -1.776 -3.546 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -9.269 -0.764 -5.010 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -5.218 -0.263 -6.150 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -5.225 -1.295 -4.699 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -6.488 -1.491 -5.938 1.00 3.38 H new ATOM 327 N MET A 19 -8.899 -0.287 -0.753 1.00 1.23 N ATOM 328 CA MET A 19 -9.771 -0.880 0.251 1.00 1.79 C ATOM 329 C MET A 19 -10.944 0.054 0.519 1.00 2.13 C ATOM 330 O MET A 19 -12.077 -0.385 0.731 1.00 2.78 O ATOM 331 CB MET A 19 -9.014 -1.143 1.558 1.00 2.11 C ATOM 332 CG MET A 19 -7.875 -2.141 1.431 1.00 2.73 C ATOM 333 SD MET A 19 -6.952 -2.327 2.970 1.00 3.57 S ATOM 334 CE MET A 19 -5.711 -3.524 2.485 1.00 4.32 C ATOM 0 H MET A 19 -7.918 -0.220 -0.483 1.00 1.23 H new ATOM 0 HA MET A 19 -10.134 -1.835 -0.130 1.00 1.79 H new ATOM 0 HB2 MET A 19 -8.615 -0.199 1.929 1.00 2.11 H new ATOM 0 HB3 MET A 19 -9.719 -1.507 2.306 1.00 2.11 H new ATOM 0 HG2 MET A 19 -8.275 -3.109 1.131 1.00 2.73 H new ATOM 0 HG3 MET A 19 -7.198 -1.817 0.641 1.00 2.73 H new ATOM 0 HE1 MET A 19 -5.063 -3.740 3.334 1.00 4.32 H new ATOM 0 HE2 MET A 19 -6.199 -4.442 2.158 1.00 4.32 H new ATOM 0 HE3 MET A 19 -5.115 -3.119 1.667 1.00 4.32 H new ATOM 344 N ARG A 20 -10.657 1.352 0.502 1.00 2.15 N ATOM 345 CA ARG A 20 -11.670 2.373 0.743 1.00 2.94 C ATOM 346 C ARG A 20 -12.464 2.682 -0.530 1.00 3.25 C ATOM 347 O ARG A 20 -12.964 3.791 -0.704 1.00 3.90 O ATOM 348 CB ARG A 20 -11.003 3.646 1.284 1.00 3.50 C ATOM 349 CG ARG A 20 -11.708 4.260 2.493 1.00 4.14 C ATOM 350 CD ARG A 20 -12.680 5.374 2.111 1.00 5.00 C ATOM 351 NE ARG A 20 -13.776 4.904 1.271 1.00 5.53 N ATOM 352 CZ ARG A 20 -14.813 5.652 0.914 1.00 6.35 C ATOM 353 NH1 ARG A 20 -14.918 6.903 1.344 1.00 6.73 N ATOM 354 NH2 ARG A 20 -15.739 5.144 0.116 1.00 7.07 N ATOM 0 H ARG A 20 -9.724 1.723 0.322 1.00 2.15 H new ATOM 0 HA ARG A 20 -12.373 1.993 1.484 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -9.973 3.415 1.557 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -10.962 4.388 0.486 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -12.250 3.479 3.027 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -10.961 4.656 3.180 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -13.089 5.820 3.018 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -12.137 6.160 1.586 1.00 5.00 H new ATOM 0 HE ARG A 20 -13.744 3.941 0.937 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -14.199 7.295 1.952 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -15.717 7.472 1.066 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -15.653 4.185 -0.220 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -16.539 5.712 -0.163 1.00 7.07 H new ATOM 368 N LEU A 21 -12.594 1.697 -1.409 1.00 3.12 N ATOM 369 CA LEU A 21 -13.342 1.883 -2.650 1.00 3.84 C ATOM 370 C LEU A 21 -13.579 0.550 -3.353 1.00 4.24 C ATOM 371 O LEU A 21 -13.627 0.478 -4.581 1.00 5.01 O ATOM 372 CB LEU A 21 -12.611 2.870 -3.573 1.00 4.12 C ATOM 373 CG LEU A 21 -11.154 2.522 -3.900 1.00 4.38 C ATOM 374 CD1 LEU A 21 -11.073 1.372 -4.896 1.00 5.02 C ATOM 375 CD2 LEU A 21 -10.422 3.745 -4.434 1.00 4.86 C ATOM 0 H LEU A 21 -12.195 0.766 -1.289 1.00 3.12 H new ATOM 0 HA LEU A 21 -14.317 2.303 -2.402 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -13.166 2.943 -4.508 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -12.634 3.857 -3.110 1.00 4.12 H new ATOM 0 HG LEU A 21 -10.669 2.201 -2.978 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -10.028 1.148 -5.109 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -11.555 0.490 -4.474 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -11.579 1.654 -5.819 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -9.389 3.481 -4.661 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -10.914 4.097 -5.341 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -10.438 4.535 -3.683 1.00 4.86 H new ATOM 387 N LEU A 22 -13.746 -0.498 -2.557 1.00 4.08 N ATOM 388 CA LEU A 22 -13.997 -1.834 -3.080 1.00 4.88 C ATOM 389 C LEU A 22 -14.123 -2.833 -1.940 1.00 5.28 C ATOM 390 O LEU A 22 -15.067 -3.617 -1.887 1.00 6.01 O ATOM 391 CB LEU A 22 -12.869 -2.264 -4.027 1.00 5.46 C ATOM 392 CG LEU A 22 -12.986 -3.688 -4.579 1.00 6.32 C ATOM 393 CD1 LEU A 22 -14.301 -3.872 -5.324 1.00 6.78 C ATOM 394 CD2 LEU A 22 -11.807 -4.003 -5.489 1.00 7.00 C ATOM 0 H LEU A 22 -13.712 -0.447 -1.539 1.00 4.08 H new ATOM 0 HA LEU A 22 -14.933 -1.812 -3.638 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -12.836 -1.568 -4.866 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -11.919 -2.173 -3.500 1.00 5.46 H new ATOM 0 HG LEU A 22 -12.971 -4.383 -3.740 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -14.363 -4.890 -5.707 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -15.133 -3.689 -4.644 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -14.350 -3.168 -6.155 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -11.905 -5.018 -5.873 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -11.792 -3.300 -6.322 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -10.879 -3.917 -4.925 1.00 7.00 H new ATOM 406 N THR A 23 -13.161 -2.799 -1.028 1.00 5.18 N ATOM 407 CA THR A 23 -13.154 -3.702 0.113 1.00 5.93 C ATOM 408 C THR A 23 -14.026 -3.166 1.254 1.00 6.53 C ATOM 409 O THR A 23 -13.701 -3.334 2.429 1.00 6.88 O ATOM 410 CB THR A 23 -11.712 -3.912 0.617 1.00 6.18 C ATOM 411 OG1 THR A 23 -10.841 -4.142 -0.499 1.00 6.08 O ATOM 412 CG2 THR A 23 -11.630 -5.091 1.576 1.00 6.65 C ATOM 0 H THR A 23 -12.373 -2.153 -1.057 1.00 5.18 H new ATOM 0 HA THR A 23 -13.567 -4.656 -0.215 1.00 5.93 H new ATOM 0 HB THR A 23 -11.404 -3.013 1.151 1.00 6.18 H new ATOM 0 HG1 THR A 23 -9.925 -4.274 -0.177 1.00 6.08 H new ATOM 0 HG21 THR A 23 -10.601 -5.214 1.914 1.00 6.65 H new ATOM 0 HG22 THR A 23 -12.275 -4.907 2.435 1.00 6.65 H new ATOM 0 HG23 THR A 23 -11.955 -5.998 1.066 1.00 6.65 H new ATOM 420 N ARG A 24 -15.139 -2.529 0.899 1.00 6.98 N ATOM 421 CA ARG A 24 -16.054 -1.973 1.892 1.00 7.85 C ATOM 422 C ARG A 24 -17.311 -1.422 1.224 1.00 8.62 C ATOM 423 O ARG A 24 -17.609 -0.227 1.304 1.00 9.31 O ATOM 424 CB ARG A 24 -15.347 -0.889 2.724 1.00 8.36 C ATOM 425 CG ARG A 24 -16.266 -0.107 3.659 1.00 8.60 C ATOM 426 CD ARG A 24 -17.266 -1.009 4.369 1.00 9.15 C ATOM 427 NE ARG A 24 -18.200 -0.248 5.196 1.00 9.58 N ATOM 428 CZ ARG A 24 -19.052 0.657 4.720 1.00 10.04 C ATOM 429 NH1 ARG A 24 -19.094 0.917 3.418 1.00 10.14 N ATOM 430 NH2 ARG A 24 -19.865 1.299 5.547 1.00 10.63 N ATOM 0 H ARG A 24 -15.429 -2.385 -0.068 1.00 6.98 H new ATOM 0 HA ARG A 24 -16.361 -2.773 2.566 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -14.562 -1.358 3.316 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -14.859 -0.189 2.046 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -15.665 0.420 4.400 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -16.804 0.650 3.088 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -17.823 -1.585 3.630 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -16.730 -1.724 4.993 1.00 9.15 H new ATOM 0 HE ARG A 24 -18.199 -0.421 6.201 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -18.472 0.422 2.779 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -19.748 1.611 3.057 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -19.837 1.099 6.547 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -20.518 1.993 5.184 1.00 10.63 H new ATOM 444 N LEU A 25 -18.044 -2.309 0.567 1.00 8.76 N ATOM 445 CA LEU A 25 -19.274 -1.943 -0.120 1.00 9.72 C ATOM 446 C LEU A 25 -20.029 -3.197 -0.555 1.00 10.28 C ATOM 447 O LEU A 25 -19.383 -4.261 -0.673 1.00 10.67 O ATOM 448 CB LEU A 25 -18.965 -1.045 -1.326 1.00 10.09 C ATOM 449 CG LEU A 25 -17.893 -1.569 -2.291 1.00 10.22 C ATOM 450 CD1 LEU A 25 -18.390 -2.789 -3.056 1.00 10.59 C ATOM 451 CD2 LEU A 25 -17.462 -0.470 -3.254 1.00 10.43 C ATOM 452 OXT LEU A 25 -21.258 -3.111 -0.750 1.00 10.54 O ATOM 0 H LEU A 25 -17.805 -3.298 0.495 1.00 8.76 H new ATOM 0 HA LEU A 25 -19.908 -1.383 0.567 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -19.887 -0.891 -1.886 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -18.649 -0.069 -0.957 1.00 10.09 H new ATOM 0 HG LEU A 25 -17.028 -1.874 -1.702 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -17.609 -3.138 -3.732 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -18.642 -3.582 -2.352 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -19.275 -2.521 -3.632 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -16.701 -0.858 -3.932 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -18.324 -0.133 -3.830 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -17.052 0.368 -2.690 1.00 10.43 H new TER 464 LEU A 25