USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=8 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 HD1:sc= -0.275 X(o=-0.27,f=-0.093) USER MOD Single : A 1 HIS N :NH3+ 136:sc= 0.0158 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 145:sc= -2.94! (180deg=-5.78!) USER MOD Single : A 5 LYS NZ :NH3+ 142:sc= 1.17 (180deg=0.261) USER MOD Single : A 9 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.025) USER MOD Single : A 14 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0593) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.442 F(o=-1.8,f=-0.44) USER MOD Single : A 19 MET CE :methyl -161:sc= -0.11 (180deg=-0.592) USER MOD Single : A 23 THR OG1 : rot 169:sc= -1.37 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 19.926 0.736 1.730 1.00 8.18 N ATOM 2 CA HIS A 1 19.963 -0.697 1.338 1.00 7.79 C ATOM 3 C HIS A 1 18.623 -1.145 0.774 1.00 6.88 C ATOM 4 O HIS A 1 17.573 -0.731 1.256 1.00 6.75 O ATOM 5 CB HIS A 1 20.317 -1.546 2.565 1.00 8.46 C ATOM 6 CG HIS A 1 21.770 -1.900 2.672 1.00 9.04 C ATOM 7 ND1 HIS A 1 22.280 -2.653 3.706 1.00 9.43 N ATOM 8 CD2 HIS A 1 22.821 -1.620 1.861 1.00 9.56 C ATOM 9 CE1 HIS A 1 23.578 -2.822 3.530 1.00 10.13 C ATOM 10 NE2 HIS A 1 23.931 -2.206 2.417 1.00 10.21 N ATOM 0 H1 HIS A 1 20.386 0.855 2.655 1.00 8.18 H new ATOM 0 H2 HIS A 1 20.429 1.304 1.018 1.00 8.18 H new ATOM 0 H3 HIS A 1 18.938 1.054 1.791 1.00 8.18 H new ATOM 0 HA HIS A 1 20.718 -0.827 0.563 1.00 7.79 H new ATOM 0 HB2 HIS A 1 20.019 -1.006 3.464 1.00 8.46 H new ATOM 0 HB3 HIS A 1 19.732 -2.465 2.537 1.00 8.46 H new ATOM 0 HD2 HIS A 1 22.790 -1.044 0.948 1.00 9.56 H new ATOM 0 HE1 HIS A 1 24.238 -3.371 4.185 1.00 10.13 H new ATOM 0 HE2 HIS A 1 24.875 -2.171 2.033 1.00 10.21 H new ATOM 21 N VAL A 2 18.671 -1.998 -0.239 1.00 6.57 N ATOM 22 CA VAL A 2 17.464 -2.521 -0.858 1.00 6.00 C ATOM 23 C VAL A 2 16.830 -3.572 0.049 1.00 5.36 C ATOM 24 O VAL A 2 16.698 -4.736 -0.329 1.00 5.72 O ATOM 25 CB VAL A 2 17.762 -3.146 -2.241 1.00 6.61 C ATOM 26 CG1 VAL A 2 16.475 -3.593 -2.924 1.00 6.96 C ATOM 27 CG2 VAL A 2 18.530 -2.164 -3.118 1.00 7.14 C ATOM 0 H VAL A 2 19.538 -2.343 -0.651 1.00 6.57 H new ATOM 0 HA VAL A 2 16.774 -1.689 -1.001 1.00 6.00 H new ATOM 0 HB VAL A 2 18.385 -4.028 -2.090 1.00 6.61 H new ATOM 0 HG11 VAL A 2 16.711 -4.029 -3.895 1.00 6.96 H new ATOM 0 HG12 VAL A 2 15.974 -4.336 -2.304 1.00 6.96 H new ATOM 0 HG13 VAL A 2 15.819 -2.734 -3.062 1.00 6.96 H new ATOM 0 HG21 VAL A 2 18.731 -2.621 -4.087 1.00 7.14 H new ATOM 0 HG22 VAL A 2 17.936 -1.261 -3.259 1.00 7.14 H new ATOM 0 HG23 VAL A 2 19.473 -1.907 -2.636 1.00 7.14 H new ATOM 37 N ASP A 3 16.464 -3.159 1.262 1.00 4.80 N ATOM 38 CA ASP A 3 15.867 -4.072 2.232 1.00 4.57 C ATOM 39 C ASP A 3 14.811 -4.946 1.557 1.00 3.91 C ATOM 40 O ASP A 3 14.966 -6.161 1.468 1.00 4.19 O ATOM 41 CB ASP A 3 15.239 -3.288 3.390 1.00 4.92 C ATOM 42 CG ASP A 3 16.223 -2.343 4.063 1.00 5.34 C ATOM 43 OD1 ASP A 3 17.231 -2.827 4.623 1.00 5.78 O ATOM 44 OD2 ASP A 3 15.987 -1.118 4.020 1.00 5.56 O ATOM 0 H ASP A 3 16.571 -2.201 1.594 1.00 4.80 H new ATOM 0 HA ASP A 3 16.653 -4.714 2.631 1.00 4.57 H new ATOM 0 HB2 ASP A 3 14.390 -2.716 3.017 1.00 4.92 H new ATOM 0 HB3 ASP A 3 14.851 -3.989 4.129 1.00 4.92 H new ATOM 49 N LYS A 4 13.756 -4.304 1.057 1.00 3.50 N ATOM 50 CA LYS A 4 12.673 -4.997 0.354 1.00 3.23 C ATOM 51 C LYS A 4 11.490 -4.060 0.141 1.00 2.56 C ATOM 52 O LYS A 4 10.875 -4.056 -0.923 1.00 2.97 O ATOM 53 CB LYS A 4 12.205 -6.254 1.098 1.00 3.82 C ATOM 54 CG LYS A 4 11.696 -5.993 2.507 1.00 4.30 C ATOM 55 CD LYS A 4 11.209 -7.270 3.185 1.00 4.96 C ATOM 56 CE LYS A 4 9.924 -7.806 2.557 1.00 5.64 C ATOM 57 NZ LYS A 4 10.136 -8.339 1.183 1.00 6.36 N ATOM 0 H LYS A 4 13.626 -3.295 1.126 1.00 3.50 H new ATOM 0 HA LYS A 4 13.073 -5.310 -0.610 1.00 3.23 H new ATOM 0 HB2 LYS A 4 11.413 -6.730 0.520 1.00 3.82 H new ATOM 0 HB3 LYS A 4 13.032 -6.962 1.148 1.00 3.82 H new ATOM 0 HG2 LYS A 4 12.492 -5.547 3.103 1.00 4.30 H new ATOM 0 HG3 LYS A 4 10.882 -5.269 2.470 1.00 4.30 H new ATOM 0 HD2 LYS A 4 11.987 -8.031 3.122 1.00 4.96 H new ATOM 0 HD3 LYS A 4 11.039 -7.075 4.244 1.00 4.96 H new ATOM 0 HE2 LYS A 4 9.517 -8.595 3.190 1.00 5.64 H new ATOM 0 HE3 LYS A 4 9.181 -7.009 2.523 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 9.513 -9.157 1.028 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 9.916 -7.599 0.486 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 11.128 -8.633 1.074 1.00 6.36 H new ATOM 71 N LYS A 5 11.180 -3.261 1.156 1.00 2.10 N ATOM 72 CA LYS A 5 10.073 -2.315 1.070 1.00 1.83 C ATOM 73 C LYS A 5 10.459 -1.112 0.216 1.00 1.47 C ATOM 74 O LYS A 5 9.868 -0.035 0.333 1.00 1.71 O ATOM 75 CB LYS A 5 9.651 -1.856 2.471 1.00 2.52 C ATOM 76 CG LYS A 5 9.087 -2.975 3.335 1.00 3.17 C ATOM 77 CD LYS A 5 7.853 -3.596 2.698 1.00 3.80 C ATOM 78 CE LYS A 5 7.286 -4.728 3.538 1.00 4.60 C ATOM 79 NZ LYS A 5 6.107 -5.358 2.882 1.00 5.23 N ATOM 0 H LYS A 5 11.678 -3.249 2.046 1.00 2.10 H new ATOM 0 HA LYS A 5 9.229 -2.818 0.598 1.00 1.83 H new ATOM 0 HB2 LYS A 5 10.512 -1.418 2.975 1.00 2.52 H new ATOM 0 HB3 LYS A 5 8.903 -1.069 2.376 1.00 2.52 H new ATOM 0 HG2 LYS A 5 9.847 -3.742 3.483 1.00 3.17 H new ATOM 0 HG3 LYS A 5 8.833 -2.584 4.320 1.00 3.17 H new ATOM 0 HD2 LYS A 5 7.091 -2.829 2.562 1.00 3.80 H new ATOM 0 HD3 LYS A 5 8.107 -3.972 1.707 1.00 3.80 H new ATOM 0 HE2 LYS A 5 8.057 -5.481 3.703 1.00 4.60 H new ATOM 0 HE3 LYS A 5 6.998 -4.346 4.517 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 6.128 -6.385 3.042 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 5.233 -4.963 3.285 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 6.135 -5.166 1.860 1.00 5.23 H new ATOM 93 N VAL A 6 11.438 -1.316 -0.656 1.00 1.55 N ATOM 94 CA VAL A 6 11.914 -0.271 -1.554 1.00 1.78 C ATOM 95 C VAL A 6 10.914 -0.019 -2.679 1.00 1.59 C ATOM 96 O VAL A 6 11.285 0.164 -3.837 1.00 2.17 O ATOM 97 CB VAL A 6 13.284 -0.650 -2.152 1.00 2.51 C ATOM 98 CG1 VAL A 6 14.331 -0.758 -1.051 1.00 3.26 C ATOM 99 CG2 VAL A 6 13.190 -1.955 -2.934 1.00 3.03 C ATOM 0 H VAL A 6 11.923 -2.207 -0.761 1.00 1.55 H new ATOM 0 HA VAL A 6 12.021 0.643 -0.970 1.00 1.78 H new ATOM 0 HB VAL A 6 13.587 0.137 -2.842 1.00 2.51 H new ATOM 0 HG11 VAL A 6 15.293 -1.026 -1.488 1.00 3.26 H new ATOM 0 HG12 VAL A 6 14.420 0.200 -0.538 1.00 3.26 H new ATOM 0 HG13 VAL A 6 14.031 -1.525 -0.337 1.00 3.26 H new ATOM 0 HG21 VAL A 6 14.168 -2.203 -3.347 1.00 3.03 H new ATOM 0 HG22 VAL A 6 12.863 -2.755 -2.269 1.00 3.03 H new ATOM 0 HG23 VAL A 6 12.471 -1.842 -3.746 1.00 3.03 H new ATOM 109 N ALA A 7 9.641 -0.010 -2.317 1.00 1.19 N ATOM 110 CA ALA A 7 8.560 0.216 -3.263 1.00 1.43 C ATOM 111 C ALA A 7 7.226 0.080 -2.549 1.00 1.25 C ATOM 112 O ALA A 7 6.344 0.931 -2.683 1.00 1.76 O ATOM 113 CB ALA A 7 8.645 -0.766 -4.426 1.00 1.84 C ATOM 0 H ALA A 7 9.328 -0.159 -1.358 1.00 1.19 H new ATOM 0 HA ALA A 7 8.650 1.224 -3.668 1.00 1.43 H new ATOM 0 HB1 ALA A 7 7.827 -0.578 -5.121 1.00 1.84 H new ATOM 0 HB2 ALA A 7 9.596 -0.637 -4.942 1.00 1.84 H new ATOM 0 HB3 ALA A 7 8.573 -1.786 -4.047 1.00 1.84 H new ATOM 119 N ASP A 8 7.091 -0.996 -1.778 1.00 0.98 N ATOM 120 CA ASP A 8 5.870 -1.254 -1.025 1.00 1.22 C ATOM 121 C ASP A 8 5.408 0.010 -0.318 1.00 1.07 C ATOM 122 O ASP A 8 4.228 0.351 -0.346 1.00 1.30 O ATOM 123 CB ASP A 8 6.084 -2.360 0.014 1.00 1.48 C ATOM 124 CG ASP A 8 6.463 -3.700 -0.593 1.00 2.15 C ATOM 125 OD1 ASP A 8 6.389 -4.717 0.136 1.00 2.64 O ATOM 126 OD2 ASP A 8 6.863 -3.734 -1.774 1.00 2.85 O ATOM 0 H ASP A 8 7.815 -1.704 -1.659 1.00 0.98 H new ATOM 0 HA ASP A 8 5.108 -1.578 -1.734 1.00 1.22 H new ATOM 0 HB2 ASP A 8 6.867 -2.050 0.706 1.00 1.48 H new ATOM 0 HB3 ASP A 8 5.171 -2.480 0.598 1.00 1.48 H new ATOM 131 N LYS A 9 6.352 0.704 0.313 1.00 0.92 N ATOM 132 CA LYS A 9 6.045 1.936 1.030 1.00 1.12 C ATOM 133 C LYS A 9 5.209 2.862 0.152 1.00 1.02 C ATOM 134 O LYS A 9 4.255 3.484 0.616 1.00 1.60 O ATOM 135 CB LYS A 9 7.339 2.629 1.472 1.00 1.40 C ATOM 136 CG LYS A 9 8.221 3.090 0.319 1.00 2.18 C ATOM 137 CD LYS A 9 9.635 3.415 0.787 1.00 2.82 C ATOM 138 CE LYS A 9 9.648 4.452 1.902 1.00 3.48 C ATOM 139 NZ LYS A 9 9.069 5.754 1.467 1.00 4.01 N ATOM 0 H LYS A 9 7.335 0.433 0.342 1.00 0.92 H new ATOM 0 HA LYS A 9 5.466 1.691 1.920 1.00 1.12 H new ATOM 0 HB2 LYS A 9 7.085 3.491 2.088 1.00 1.40 H new ATOM 0 HB3 LYS A 9 7.909 1.945 2.101 1.00 1.40 H new ATOM 0 HG2 LYS A 9 8.260 2.312 -0.443 1.00 2.18 H new ATOM 0 HG3 LYS A 9 7.780 3.971 -0.147 1.00 2.18 H new ATOM 0 HD2 LYS A 9 10.119 2.503 1.136 1.00 2.82 H new ATOM 0 HD3 LYS A 9 10.219 3.783 -0.056 1.00 2.82 H new ATOM 0 HE2 LYS A 9 9.085 4.073 2.755 1.00 3.48 H new ATOM 0 HE3 LYS A 9 10.673 4.607 2.240 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 9.160 6.449 2.236 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 9.578 6.097 0.628 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 8.064 5.626 1.234 1.00 4.01 H new ATOM 153 N VAL A 10 5.561 2.920 -1.126 1.00 0.73 N ATOM 154 CA VAL A 10 4.829 3.736 -2.080 1.00 0.90 C ATOM 155 C VAL A 10 3.524 3.042 -2.446 1.00 0.94 C ATOM 156 O VAL A 10 2.455 3.657 -2.468 1.00 1.11 O ATOM 157 CB VAL A 10 5.647 3.979 -3.365 1.00 1.22 C ATOM 158 CG1 VAL A 10 4.877 4.865 -4.335 1.00 1.64 C ATOM 159 CG2 VAL A 10 7.001 4.588 -3.030 1.00 1.71 C ATOM 0 H VAL A 10 6.350 2.410 -1.524 1.00 0.73 H new ATOM 0 HA VAL A 10 4.630 4.700 -1.612 1.00 0.90 H new ATOM 0 HB VAL A 10 5.818 3.018 -3.850 1.00 1.22 H new ATOM 0 HG11 VAL A 10 5.472 5.023 -5.234 1.00 1.64 H new ATOM 0 HG12 VAL A 10 3.938 4.381 -4.602 1.00 1.64 H new ATOM 0 HG13 VAL A 10 4.669 5.826 -3.864 1.00 1.64 H new ATOM 0 HG21 VAL A 10 7.564 4.752 -3.949 1.00 1.71 H new ATOM 0 HG22 VAL A 10 6.855 5.540 -2.519 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.555 3.909 -2.382 1.00 1.71 H new ATOM 169 N LEU A 11 3.628 1.745 -2.718 1.00 1.01 N ATOM 170 CA LEU A 11 2.471 0.937 -3.077 1.00 1.36 C ATOM 171 C LEU A 11 1.348 1.139 -2.069 1.00 1.43 C ATOM 172 O LEU A 11 0.173 1.192 -2.435 1.00 1.92 O ATOM 173 CB LEU A 11 2.860 -0.543 -3.145 1.00 1.65 C ATOM 174 CG LEU A 11 1.731 -1.502 -3.530 1.00 2.03 C ATOM 175 CD1 LEU A 11 1.172 -1.158 -4.905 1.00 2.69 C ATOM 176 CD2 LEU A 11 2.224 -2.942 -3.496 1.00 2.62 C ATOM 0 H LEU A 11 4.508 1.230 -2.696 1.00 1.01 H new ATOM 0 HA LEU A 11 2.118 1.253 -4.058 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.670 -0.655 -3.865 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.253 -0.843 -2.174 1.00 1.65 H new ATOM 0 HG LEU A 11 0.927 -1.394 -2.802 1.00 2.03 H new ATOM 0 HD11 LEU A 11 0.371 -1.853 -5.157 1.00 2.69 H new ATOM 0 HD12 LEU A 11 0.780 -0.141 -4.894 1.00 2.69 H new ATOM 0 HD13 LEU A 11 1.965 -1.233 -5.649 1.00 2.69 H new ATOM 0 HD21 LEU A 11 1.410 -3.612 -3.772 1.00 2.62 H new ATOM 0 HD22 LEU A 11 3.047 -3.062 -4.201 1.00 2.62 H new ATOM 0 HD23 LEU A 11 2.569 -3.185 -2.491 1.00 2.62 H new ATOM 188 N LEU A 12 1.717 1.265 -0.797 1.00 1.31 N ATOM 189 CA LEU A 12 0.743 1.476 0.266 1.00 1.58 C ATOM 190 C LEU A 12 -0.270 2.531 -0.153 1.00 1.48 C ATOM 191 O LEU A 12 -1.477 2.335 -0.015 1.00 1.77 O ATOM 192 CB LEU A 12 1.442 1.915 1.557 1.00 1.75 C ATOM 193 CG LEU A 12 2.324 0.853 2.221 1.00 2.21 C ATOM 194 CD1 LEU A 12 3.094 1.454 3.389 1.00 2.77 C ATOM 195 CD2 LEU A 12 1.481 -0.324 2.693 1.00 2.77 C ATOM 0 H LEU A 12 2.685 1.224 -0.479 1.00 1.31 H new ATOM 0 HA LEU A 12 0.226 0.534 0.449 1.00 1.58 H new ATOM 0 HB2 LEU A 12 2.057 2.788 1.338 1.00 1.75 H new ATOM 0 HB3 LEU A 12 0.682 2.231 2.272 1.00 1.75 H new ATOM 0 HG LEU A 12 3.040 0.492 1.483 1.00 2.21 H new ATOM 0 HD11 LEU A 12 3.715 0.686 3.849 1.00 2.77 H new ATOM 0 HD12 LEU A 12 3.727 2.265 3.029 1.00 2.77 H new ATOM 0 HD13 LEU A 12 2.392 1.842 4.127 1.00 2.77 H new ATOM 0 HD21 LEU A 12 2.125 -1.068 3.162 1.00 2.77 H new ATOM 0 HD22 LEU A 12 0.743 0.024 3.415 1.00 2.77 H new ATOM 0 HD23 LEU A 12 0.971 -0.772 1.840 1.00 2.77 H new ATOM 207 N LEU A 13 0.232 3.640 -0.687 1.00 1.19 N ATOM 208 CA LEU A 13 -0.626 4.725 -1.144 1.00 1.27 C ATOM 209 C LEU A 13 -1.767 4.175 -1.991 1.00 1.16 C ATOM 210 O LEU A 13 -2.921 4.583 -1.851 1.00 1.51 O ATOM 211 CB LEU A 13 0.188 5.741 -1.950 1.00 1.35 C ATOM 212 CG LEU A 13 1.341 6.401 -1.187 1.00 1.75 C ATOM 213 CD1 LEU A 13 2.159 7.289 -2.115 1.00 2.27 C ATOM 214 CD2 LEU A 13 0.809 7.206 -0.008 1.00 2.26 C ATOM 0 H LEU A 13 1.230 3.810 -0.814 1.00 1.19 H new ATOM 0 HA LEU A 13 -1.047 5.226 -0.273 1.00 1.27 H new ATOM 0 HB2 LEU A 13 0.594 5.242 -2.830 1.00 1.35 H new ATOM 0 HB3 LEU A 13 -0.485 6.521 -2.307 1.00 1.35 H new ATOM 0 HG LEU A 13 1.992 5.616 -0.802 1.00 1.75 H new ATOM 0 HD11 LEU A 13 2.973 7.749 -1.555 1.00 2.27 H new ATOM 0 HD12 LEU A 13 2.571 6.687 -2.925 1.00 2.27 H new ATOM 0 HD13 LEU A 13 1.519 8.068 -2.531 1.00 2.27 H new ATOM 0 HD21 LEU A 13 1.642 7.668 0.523 1.00 2.26 H new ATOM 0 HD22 LEU A 13 0.135 7.982 -0.372 1.00 2.26 H new ATOM 0 HD23 LEU A 13 0.269 6.545 0.670 1.00 2.26 H new ATOM 226 N LYS A 14 -1.438 3.226 -2.857 1.00 1.02 N ATOM 227 CA LYS A 14 -2.432 2.601 -3.712 1.00 1.30 C ATOM 228 C LYS A 14 -3.246 1.599 -2.905 1.00 1.38 C ATOM 229 O LYS A 14 -4.476 1.547 -3.008 1.00 1.81 O ATOM 230 CB LYS A 14 -1.769 1.918 -4.913 1.00 1.67 C ATOM 231 CG LYS A 14 -1.081 2.890 -5.864 1.00 2.27 C ATOM 232 CD LYS A 14 0.266 3.363 -5.330 1.00 2.79 C ATOM 233 CE LYS A 14 0.819 4.520 -6.151 1.00 3.38 C ATOM 234 NZ LYS A 14 0.928 4.181 -7.597 1.00 3.82 N ATOM 0 H LYS A 14 -0.489 2.874 -2.984 1.00 1.02 H new ATOM 0 HA LYS A 14 -3.099 3.373 -4.096 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -1.036 1.197 -4.551 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -2.524 1.357 -5.464 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -0.938 2.409 -6.831 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -1.727 3.752 -6.030 1.00 2.27 H new ATOM 0 HD2 LYS A 14 0.158 3.673 -4.291 1.00 2.79 H new ATOM 0 HD3 LYS A 14 0.975 2.535 -5.344 1.00 2.79 H new ATOM 0 HE2 LYS A 14 0.173 5.390 -6.031 1.00 3.38 H new ATOM 0 HE3 LYS A 14 1.802 4.797 -5.769 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 1.447 4.934 -8.092 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 1.438 3.281 -7.705 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -0.024 4.091 -8.005 1.00 3.82 H new ATOM 248 N GLN A 15 -2.552 0.827 -2.076 1.00 1.34 N ATOM 249 CA GLN A 15 -3.210 -0.153 -1.227 1.00 1.58 C ATOM 250 C GLN A 15 -4.306 0.522 -0.417 1.00 1.07 C ATOM 251 O GLN A 15 -5.301 -0.100 -0.073 1.00 1.07 O ATOM 252 CB GLN A 15 -2.206 -0.841 -0.300 1.00 2.44 C ATOM 253 CG GLN A 15 -1.154 -1.646 -1.043 1.00 3.03 C ATOM 254 CD GLN A 15 -0.145 -2.294 -0.116 1.00 3.39 C ATOM 255 OE1 GLN A 15 1.118 -1.914 -0.259 1.00 3.98 O flip ATOM 256 NE2 GLN A 15 -0.492 -3.125 0.723 1.00 3.48 N flip ATOM 0 H GLN A 15 -1.538 0.862 -1.976 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.655 -0.919 -1.863 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -1.711 -0.087 0.312 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -2.744 -1.501 0.381 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -1.645 -2.419 -1.634 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -0.631 -0.994 -1.742 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -1.474 -3.391 0.802 1.00 3.48 H new ATOM 0 HE22 GLN A 15 0.202 -3.548 1.340 1.00 3.48 H new ATOM 265 N LEU A 16 -4.122 1.806 -0.128 1.00 1.29 N ATOM 266 CA LEU A 16 -5.110 2.563 0.625 1.00 1.69 C ATOM 267 C LEU A 16 -6.465 2.477 -0.066 1.00 1.44 C ATOM 268 O LEU A 16 -7.498 2.314 0.581 1.00 1.64 O ATOM 269 CB LEU A 16 -4.690 4.032 0.758 1.00 2.52 C ATOM 270 CG LEU A 16 -3.423 4.285 1.579 1.00 3.33 C ATOM 271 CD1 LEU A 16 -3.080 5.767 1.591 1.00 4.10 C ATOM 272 CD2 LEU A 16 -3.595 3.764 3.000 1.00 3.88 C ATOM 0 H LEU A 16 -3.299 2.341 -0.404 1.00 1.29 H new ATOM 0 HA LEU A 16 -5.182 2.133 1.624 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -4.542 4.441 -0.241 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -5.512 4.587 1.211 1.00 2.52 H new ATOM 0 HG LEU A 16 -2.598 3.746 1.112 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -2.177 5.927 2.180 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -2.913 6.110 0.570 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -3.904 6.328 2.032 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -2.685 3.952 3.569 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -4.433 4.274 3.476 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -3.791 2.692 2.973 1.00 3.88 H new ATOM 284 N ARG A 17 -6.446 2.583 -1.390 1.00 1.58 N ATOM 285 CA ARG A 17 -7.666 2.512 -2.183 1.00 2.19 C ATOM 286 C ARG A 17 -8.234 1.099 -2.143 1.00 1.89 C ATOM 287 O ARG A 17 -9.426 0.896 -1.908 1.00 2.35 O ATOM 288 CB ARG A 17 -7.382 2.915 -3.633 1.00 2.89 C ATOM 289 CG ARG A 17 -6.674 4.255 -3.772 1.00 3.35 C ATOM 290 CD ARG A 17 -7.537 5.408 -3.275 1.00 4.06 C ATOM 291 NE ARG A 17 -6.821 6.686 -3.299 1.00 4.71 N ATOM 292 CZ ARG A 17 -6.349 7.261 -4.403 1.00 5.51 C ATOM 293 NH1 ARG A 17 -6.534 6.687 -5.582 1.00 5.81 N ATOM 294 NH2 ARG A 17 -5.703 8.418 -4.326 1.00 6.32 N ATOM 0 H ARG A 17 -5.596 2.719 -1.937 1.00 1.58 H new ATOM 0 HA ARG A 17 -8.396 3.203 -1.761 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -6.773 2.143 -4.102 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -8.324 2.954 -4.180 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -5.740 4.232 -3.210 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -6.413 4.421 -4.817 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -8.431 5.483 -3.894 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -7.869 5.199 -2.258 1.00 4.06 H new ATOM 0 HE ARG A 17 -6.675 7.167 -2.411 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -7.039 5.803 -5.645 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -6.172 7.129 -6.427 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -5.568 8.867 -3.420 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -5.342 8.858 -5.172 1.00 6.32 H new ATOM 308 N ILE A 18 -7.359 0.126 -2.369 1.00 1.49 N ATOM 309 CA ILE A 18 -7.751 -1.275 -2.361 1.00 1.87 C ATOM 310 C ILE A 18 -8.313 -1.676 -1.002 1.00 1.67 C ATOM 311 O ILE A 18 -9.292 -2.417 -0.914 1.00 2.25 O ATOM 312 CB ILE A 18 -6.557 -2.187 -2.707 1.00 2.26 C ATOM 313 CG1 ILE A 18 -5.980 -1.808 -4.076 1.00 2.76 C ATOM 314 CG2 ILE A 18 -6.976 -3.651 -2.683 1.00 3.01 C ATOM 315 CD1 ILE A 18 -6.991 -1.871 -5.202 1.00 3.38 C ATOM 0 H ILE A 18 -6.370 0.284 -2.561 1.00 1.49 H new ATOM 0 HA ILE A 18 -8.524 -1.399 -3.119 1.00 1.87 H new ATOM 0 HB ILE A 18 -5.781 -2.046 -1.955 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -5.572 -0.799 -4.022 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -5.150 -2.475 -4.308 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -6.120 -4.279 -2.930 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.340 -3.909 -1.689 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -7.768 -3.815 -3.413 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -6.510 -1.590 -6.139 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -7.381 -2.885 -5.284 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -7.810 -1.183 -4.994 1.00 3.38 H new ATOM 327 N MET A 19 -7.684 -1.179 0.056 1.00 1.23 N ATOM 328 CA MET A 19 -8.105 -1.473 1.423 1.00 1.79 C ATOM 329 C MET A 19 -9.395 -0.734 1.774 1.00 2.13 C ATOM 330 O MET A 19 -9.542 -0.195 2.870 1.00 2.78 O ATOM 331 CB MET A 19 -6.994 -1.110 2.412 1.00 2.11 C ATOM 332 CG MET A 19 -5.762 -1.996 2.294 1.00 2.73 C ATOM 333 SD MET A 19 -6.114 -3.730 2.644 1.00 3.57 S ATOM 334 CE MET A 19 -6.648 -3.636 4.352 1.00 4.32 C ATOM 0 H MET A 19 -6.872 -0.564 -0.007 1.00 1.23 H new ATOM 0 HA MET A 19 -8.302 -2.543 1.493 1.00 1.79 H new ATOM 0 HB2 MET A 19 -6.702 -0.072 2.253 1.00 2.11 H new ATOM 0 HB3 MET A 19 -7.385 -1.179 3.427 1.00 2.11 H new ATOM 0 HG2 MET A 19 -5.352 -1.909 1.288 1.00 2.73 H new ATOM 0 HG3 MET A 19 -4.996 -1.639 2.982 1.00 2.73 H new ATOM 0 HE1 MET A 19 -6.577 -4.622 4.810 1.00 4.32 H new ATOM 0 HE2 MET A 19 -6.011 -2.937 4.894 1.00 4.32 H new ATOM 0 HE3 MET A 19 -7.681 -3.291 4.392 1.00 4.32 H new ATOM 344 N ARG A 20 -10.328 -0.734 0.835 1.00 2.15 N ATOM 345 CA ARG A 20 -11.620 -0.091 1.016 1.00 2.94 C ATOM 346 C ARG A 20 -12.483 -0.363 -0.205 1.00 3.25 C ATOM 347 O ARG A 20 -13.563 -0.942 -0.105 1.00 3.90 O ATOM 348 CB ARG A 20 -11.458 1.418 1.219 1.00 3.50 C ATOM 349 CG ARG A 20 -12.729 2.103 1.696 1.00 4.14 C ATOM 350 CD ARG A 20 -12.531 3.601 1.871 1.00 5.00 C ATOM 351 NE ARG A 20 -11.326 3.921 2.641 1.00 5.53 N ATOM 352 CZ ARG A 20 -11.115 3.543 3.900 1.00 6.35 C ATOM 353 NH1 ARG A 20 -12.023 2.833 4.558 1.00 6.73 N ATOM 354 NH2 ARG A 20 -9.985 3.881 4.502 1.00 7.07 N ATOM 0 H ARG A 20 -10.211 -1.180 -0.075 1.00 2.15 H new ATOM 0 HA ARG A 20 -12.097 -0.499 1.907 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -10.664 1.596 1.944 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -11.140 1.871 0.280 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -13.530 1.923 0.979 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -13.045 1.665 2.643 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -12.468 4.073 0.891 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -13.402 4.023 2.373 1.00 5.00 H new ATOM 0 HE ARG A 20 -10.600 4.470 2.181 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -12.895 2.570 4.099 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -11.848 2.550 5.522 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -9.284 4.427 4.001 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -9.816 3.595 5.466 1.00 7.07 H new ATOM 368 N LEU A 21 -11.976 0.034 -1.364 1.00 3.12 N ATOM 369 CA LEU A 21 -12.673 -0.178 -2.625 1.00 3.84 C ATOM 370 C LEU A 21 -12.505 -1.626 -3.080 1.00 4.24 C ATOM 371 O LEU A 21 -12.250 -1.894 -4.253 1.00 5.01 O ATOM 372 CB LEU A 21 -12.126 0.780 -3.688 1.00 4.12 C ATOM 373 CG LEU A 21 -12.100 2.258 -3.279 1.00 4.38 C ATOM 374 CD1 LEU A 21 -11.494 3.110 -4.384 1.00 5.02 C ATOM 375 CD2 LEU A 21 -13.501 2.744 -2.934 1.00 4.86 C ATOM 0 H LEU A 21 -11.078 0.508 -1.457 1.00 3.12 H new ATOM 0 HA LEU A 21 -13.735 0.021 -2.484 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.113 0.472 -3.945 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -12.729 0.679 -4.591 1.00 4.12 H new ATOM 0 HG LEU A 21 -11.476 2.356 -2.391 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -11.485 4.155 -4.074 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -10.474 2.780 -4.579 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -12.089 3.006 -5.291 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -13.461 3.795 -2.646 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -14.150 2.630 -3.802 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -13.896 2.156 -2.106 1.00 4.86 H new ATOM 387 N LEU A 22 -12.645 -2.552 -2.136 1.00 4.08 N ATOM 388 CA LEU A 22 -12.503 -3.978 -2.419 1.00 4.88 C ATOM 389 C LEU A 22 -12.690 -4.800 -1.146 1.00 5.28 C ATOM 390 O LEU A 22 -13.228 -5.906 -1.181 1.00 6.01 O ATOM 391 CB LEU A 22 -11.123 -4.275 -3.027 1.00 5.46 C ATOM 392 CG LEU A 22 -10.862 -5.746 -3.374 1.00 6.32 C ATOM 393 CD1 LEU A 22 -11.862 -6.241 -4.409 1.00 6.78 C ATOM 394 CD2 LEU A 22 -9.435 -5.930 -3.876 1.00 7.00 C ATOM 0 H LEU A 22 -12.858 -2.339 -1.162 1.00 4.08 H new ATOM 0 HA LEU A 22 -13.274 -4.256 -3.137 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -11.007 -3.679 -3.932 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -10.357 -3.943 -2.327 1.00 5.46 H new ATOM 0 HG LEU A 22 -10.988 -6.339 -2.468 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -11.659 -7.287 -4.641 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -12.873 -6.147 -4.012 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -11.772 -5.644 -5.317 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -9.267 -6.979 -4.118 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -9.282 -5.323 -4.768 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -8.734 -5.619 -3.101 1.00 7.00 H new ATOM 406 N THR A 23 -12.233 -4.254 -0.025 1.00 5.18 N ATOM 407 CA THR A 23 -12.330 -4.926 1.268 1.00 5.93 C ATOM 408 C THR A 23 -13.772 -5.007 1.781 1.00 6.53 C ATOM 409 O THR A 23 -14.009 -5.050 2.987 1.00 6.88 O ATOM 410 CB THR A 23 -11.454 -4.203 2.308 1.00 6.18 C ATOM 411 OG1 THR A 23 -11.630 -2.785 2.185 1.00 6.08 O ATOM 412 CG2 THR A 23 -9.986 -4.554 2.122 1.00 6.65 C ATOM 0 H THR A 23 -11.787 -3.338 0.015 1.00 5.18 H new ATOM 0 HA THR A 23 -11.974 -5.946 1.123 1.00 5.93 H new ATOM 0 HB THR A 23 -11.762 -4.528 3.302 1.00 6.18 H new ATOM 0 HG1 THR A 23 -11.216 -2.336 2.952 1.00 6.08 H new ATOM 0 HG21 THR A 23 -9.389 -4.030 2.869 1.00 6.65 H new ATOM 0 HG22 THR A 23 -9.851 -5.629 2.239 1.00 6.65 H new ATOM 0 HG23 THR A 23 -9.664 -4.254 1.125 1.00 6.65 H new ATOM 420 N ARG A 24 -14.728 -5.056 0.859 1.00 6.98 N ATOM 421 CA ARG A 24 -16.142 -5.160 1.213 1.00 7.85 C ATOM 422 C ARG A 24 -16.567 -4.074 2.203 1.00 8.62 C ATOM 423 O ARG A 24 -17.642 -4.159 2.799 1.00 9.31 O ATOM 424 CB ARG A 24 -16.427 -6.544 1.804 1.00 8.36 C ATOM 425 CG ARG A 24 -16.037 -7.687 0.879 1.00 8.60 C ATOM 426 CD ARG A 24 -16.152 -9.038 1.569 1.00 9.15 C ATOM 427 NE ARG A 24 -17.516 -9.327 2.008 1.00 9.58 N ATOM 428 CZ ARG A 24 -17.898 -10.493 2.523 1.00 10.04 C ATOM 429 NH1 ARG A 24 -17.022 -11.477 2.659 1.00 10.14 N ATOM 430 NH2 ARG A 24 -19.156 -10.674 2.898 1.00 10.63 N ATOM 0 H ARG A 24 -14.549 -5.025 -0.145 1.00 6.98 H new ATOM 0 HA ARG A 24 -16.723 -5.019 0.301 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -15.887 -6.647 2.745 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -17.489 -6.620 2.036 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -16.676 -7.674 -0.004 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -15.014 -7.542 0.533 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -15.820 -9.820 0.887 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -15.484 -9.061 2.430 1.00 9.15 H new ATOM 0 HE ARG A 24 -18.216 -8.591 1.914 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -16.054 -11.341 2.369 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -17.316 -12.370 3.054 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -19.833 -9.919 2.792 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -19.447 -11.568 3.293 1.00 10.63 H new ATOM 444 N LEU A 25 -15.734 -3.053 2.368 1.00 8.76 N ATOM 445 CA LEU A 25 -16.052 -1.960 3.277 1.00 9.72 C ATOM 446 C LEU A 25 -17.162 -1.093 2.696 1.00 10.28 C ATOM 447 O LEU A 25 -17.262 -1.010 1.454 1.00 10.67 O ATOM 448 CB LEU A 25 -14.813 -1.104 3.566 1.00 10.09 C ATOM 449 CG LEU A 25 -13.723 -1.783 4.401 1.00 10.22 C ATOM 450 CD1 LEU A 25 -12.605 -0.799 4.722 1.00 10.59 C ATOM 451 CD2 LEU A 25 -14.308 -2.364 5.681 1.00 10.43 C ATOM 452 OXT LEU A 25 -17.922 -0.500 3.486 1.00 10.54 O ATOM 0 H LEU A 25 -14.839 -2.960 1.887 1.00 8.76 H new ATOM 0 HA LEU A 25 -16.394 -2.394 4.217 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -14.378 -0.793 2.616 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -15.131 -0.198 4.083 1.00 10.09 H new ATOM 0 HG LEU A 25 -13.304 -2.601 3.815 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -11.840 -1.299 5.316 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -12.164 -0.434 3.794 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -13.010 0.041 5.286 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -13.517 -2.841 6.259 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -14.757 -1.565 6.271 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -15.070 -3.102 5.431 1.00 10.43 H new TER 464 LEU A 25