USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 201 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 3 CYS SG : rot 96:sc= 0.572 USER MOD Set 1.2: A 6 CYS SG : rot -50:sc= 0.39 USER MOD Set 1.3: A 19 HIS : no HE2:sc= -2.15 X(o=-3.2,f=-3.4) USER MOD Set 1.4: A 20 GLN :FLIP amide:sc= 0.0115 F(o=-3.9,f=-3.2) USER MOD Set 1.5: A 23 HIS :FLIP no HD1:sc= -2.01 X(o=-3.4,f=-3.2) USER MOD Set 2.1: A 2 LYS NZ :NH3+ -174:sc= 0.358 (180deg=-0.0226) USER MOD Set 2.2: A 9 SER OG : rot 180:sc= 0.342 USER MOD Single : A 1 TYR N :NH3+ -143:sc= 1.28 (180deg=0.868) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 177:sc= -0.284 (180deg=-0.303) USER MOD Single : A 14 SER OG : rot 125:sc= 1.4 USER MOD Single : A 17 SER OG : rot 79:sc= 1.03 USER MOD Single : A 24 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.046) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 7.722 -2.147 1.747 1.00 0.00 N ATOM 8 CA TYR A 1 6.559 -2.135 2.623 1.00 0.00 C ATOM 9 C TYR A 1 5.489 -3.071 2.075 1.00 0.00 C ATOM 10 O TYR A 1 4.989 -2.844 0.978 1.00 0.00 O ATOM 11 CB TYR A 1 6.000 -0.711 2.729 1.00 0.00 C ATOM 12 CG TYR A 1 6.781 0.200 3.649 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.921 0.881 3.183 1.00 0.00 C ATOM 14 CD2 TYR A 1 6.345 0.389 4.972 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.578 1.800 4.019 1.00 0.00 C ATOM 16 CE2 TYR A 1 6.984 1.330 5.796 1.00 0.00 C ATOM 17 CZ TYR A 1 8.097 2.040 5.316 1.00 0.00 C ATOM 18 OH TYR A 1 8.676 3.012 6.076 1.00 0.00 O ATOM 0 H1 TYR A 1 8.588 -2.081 2.319 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.735 -3.031 1.199 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.675 -1.337 1.096 1.00 0.00 H new ATOM 0 HA TYR A 1 6.857 -2.475 3.615 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.976 -0.268 1.733 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.969 -0.764 3.079 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.290 0.698 2.185 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.518 -0.190 5.355 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.454 2.322 3.663 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.620 1.507 6.797 1.00 0.00 H new ATOM 0 HH TYR A 1 8.229 3.056 6.947 1.00 0.00 H new ATOM 28 N LYS A 2 5.140 -4.110 2.831 1.00 0.00 N ATOM 29 CA LYS A 2 4.141 -5.084 2.420 1.00 0.00 C ATOM 30 C LYS A 2 2.748 -4.545 2.734 1.00 0.00 C ATOM 31 O LYS A 2 2.445 -4.256 3.891 1.00 0.00 O ATOM 32 CB LYS A 2 4.383 -6.418 3.140 1.00 0.00 C ATOM 33 CG LYS A 2 5.693 -7.101 2.718 1.00 0.00 C ATOM 34 CD LYS A 2 5.605 -7.683 1.299 1.00 0.00 C ATOM 35 CE LYS A 2 6.823 -8.549 0.961 1.00 0.00 C ATOM 36 NZ LYS A 2 8.073 -7.769 0.961 1.00 0.00 N ATOM 0 H LYS A 2 5.546 -4.297 3.748 1.00 0.00 H new ATOM 0 HA LYS A 2 4.217 -5.256 1.346 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.400 -6.245 4.216 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.549 -7.090 2.938 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.509 -6.380 2.765 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.930 -7.898 3.423 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.698 -8.280 1.207 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.526 -6.870 0.577 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.902 -9.361 1.684 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.682 -9.007 -0.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.856 -8.368 0.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.971 -6.950 0.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.275 -7.438 1.926 1.00 0.00 H new ATOM 50 N CYS A 3 1.890 -4.410 1.721 1.00 0.00 N ATOM 51 CA CYS A 3 0.527 -3.952 1.927 1.00 0.00 C ATOM 52 C CYS A 3 -0.237 -5.028 2.697 1.00 0.00 C ATOM 53 O CYS A 3 -0.540 -6.073 2.136 1.00 0.00 O ATOM 54 CB CYS A 3 -0.138 -3.716 0.572 1.00 0.00 C ATOM 55 SG CYS A 3 -1.931 -3.631 0.685 1.00 0.00 S ATOM 0 H CYS A 3 2.122 -4.614 0.749 1.00 0.00 H new ATOM 0 HA CYS A 3 0.524 -3.020 2.492 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.239 -2.788 0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.141 -4.519 -0.110 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.303 -2.387 0.757 1.00 0.00 H new ATOM 60 N GLY A 4 -0.565 -4.798 3.970 1.00 0.00 N ATOM 61 CA GLY A 4 -1.297 -5.767 4.784 1.00 0.00 C ATOM 62 C GLY A 4 -2.503 -6.387 4.062 1.00 0.00 C ATOM 63 O GLY A 4 -2.819 -7.555 4.270 1.00 0.00 O ATOM 0 H GLY A 4 -0.331 -3.937 4.463 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.617 -6.563 5.087 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.641 -5.278 5.695 1.00 0.00 H new ATOM 67 N LEU A 5 -3.175 -5.601 3.217 1.00 0.00 N ATOM 68 CA LEU A 5 -4.354 -6.018 2.474 1.00 0.00 C ATOM 69 C LEU A 5 -4.059 -6.848 1.214 1.00 0.00 C ATOM 70 O LEU A 5 -4.972 -7.526 0.748 1.00 0.00 O ATOM 71 CB LEU A 5 -5.207 -4.784 2.135 1.00 0.00 C ATOM 72 CG LEU A 5 -5.553 -3.914 3.358 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.309 -2.664 2.900 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.407 -4.670 4.383 1.00 0.00 C ATOM 0 H LEU A 5 -2.903 -4.636 3.030 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.906 -6.695 3.126 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.674 -4.174 1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.132 -5.112 1.661 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.615 -3.640 3.840 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.553 -2.049 3.766 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.685 -2.092 2.213 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.228 -2.960 2.394 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.626 -4.016 5.227 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.341 -4.985 3.917 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.863 -5.547 4.734 1.00 0.00 H new ATOM 86 N CYS A 6 -2.846 -6.823 0.632 1.00 0.00 N ATOM 87 CA CYS A 6 -2.580 -7.606 -0.589 1.00 0.00 C ATOM 88 C CYS A 6 -1.095 -7.883 -0.854 1.00 0.00 C ATOM 89 O CYS A 6 -0.704 -8.169 -1.982 1.00 0.00 O ATOM 90 CB CYS A 6 -3.228 -6.950 -1.816 1.00 0.00 C ATOM 91 SG CYS A 6 -2.356 -5.521 -2.502 1.00 0.00 S ATOM 0 H CYS A 6 -2.052 -6.283 0.977 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.037 -8.579 -0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.323 -7.703 -2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.238 -6.640 -1.547 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.085 -4.679 -1.549 1.00 0.00 H new ATOM 96 N GLU A 7 -0.280 -7.802 0.194 1.00 0.00 N ATOM 97 CA GLU A 7 1.155 -8.012 0.309 1.00 0.00 C ATOM 98 C GLU A 7 2.060 -7.597 -0.849 1.00 0.00 C ATOM 99 O GLU A 7 3.184 -8.088 -0.951 1.00 0.00 O ATOM 100 CB GLU A 7 1.440 -9.423 0.839 1.00 0.00 C ATOM 101 CG GLU A 7 0.671 -9.691 2.142 1.00 0.00 C ATOM 102 CD GLU A 7 1.100 -11.008 2.779 1.00 0.00 C ATOM 103 OE1 GLU A 7 2.180 -11.005 3.406 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.348 -11.993 2.615 1.00 0.00 O ATOM 0 H GLU A 7 -0.668 -7.553 1.104 1.00 0.00 H new ATOM 0 HA GLU A 7 1.464 -7.264 1.039 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.157 -10.161 0.088 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.510 -9.540 1.014 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.842 -8.873 2.842 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.399 -9.716 1.936 1.00 0.00 H new ATOM 111 N ARG A 8 1.625 -6.661 -1.690 1.00 0.00 N ATOM 112 CA ARG A 8 2.500 -6.111 -2.701 1.00 0.00 C ATOM 113 C ARG A 8 3.540 -5.317 -1.901 1.00 0.00 C ATOM 114 O ARG A 8 3.199 -4.698 -0.889 1.00 0.00 O ATOM 115 CB ARG A 8 1.704 -5.260 -3.695 1.00 0.00 C ATOM 116 CG ARG A 8 0.904 -6.135 -4.665 1.00 0.00 C ATOM 117 CD ARG A 8 0.113 -5.249 -5.633 1.00 0.00 C ATOM 118 NE ARG A 8 -0.636 -6.070 -6.596 1.00 0.00 N ATOM 119 CZ ARG A 8 -1.041 -5.673 -7.811 1.00 0.00 C ATOM 120 NH1 ARG A 8 -0.801 -4.434 -8.244 1.00 0.00 N ATOM 121 NH2 ARG A 8 -1.692 -6.529 -8.599 1.00 0.00 N ATOM 0 H ARG A 8 0.680 -6.276 -1.686 1.00 0.00 H new ATOM 0 HA ARG A 8 2.985 -6.864 -3.322 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.025 -4.603 -3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.385 -4.621 -4.257 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.578 -6.786 -5.222 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.223 -6.781 -4.110 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.576 -4.616 -5.074 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.794 -4.586 -6.166 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.867 -7.023 -6.316 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.303 -3.773 -7.648 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.116 -4.148 -9.171 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.879 -7.478 -8.276 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.003 -6.234 -9.525 1.00 0.00 H new ATOM 135 N SER A 9 4.797 -5.376 -2.336 1.00 0.00 N ATOM 136 CA SER A 9 5.935 -4.738 -1.683 1.00 0.00 C ATOM 137 C SER A 9 6.173 -3.367 -2.321 1.00 0.00 C ATOM 138 O SER A 9 6.409 -3.293 -3.527 1.00 0.00 O ATOM 139 CB SER A 9 7.151 -5.665 -1.807 1.00 0.00 C ATOM 140 OG SER A 9 8.180 -5.306 -0.908 1.00 0.00 O ATOM 0 H SER A 9 5.058 -5.886 -3.180 1.00 0.00 H new ATOM 0 HA SER A 9 5.746 -4.574 -0.622 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.845 -6.694 -1.616 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.532 -5.630 -2.828 1.00 0.00 H new ATOM 0 HG SER A 9 8.937 -5.920 -1.015 1.00 0.00 H new ATOM 146 N PHE A 10 6.098 -2.292 -1.530 1.00 0.00 N ATOM 147 CA PHE A 10 6.247 -0.915 -1.985 1.00 0.00 C ATOM 148 C PHE A 10 7.546 -0.277 -1.500 1.00 0.00 C ATOM 149 O PHE A 10 7.945 -0.448 -0.349 1.00 0.00 O ATOM 150 CB PHE A 10 5.049 -0.097 -1.501 1.00 0.00 C ATOM 151 CG PHE A 10 3.746 -0.550 -2.122 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.323 0.013 -3.336 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.058 -1.658 -1.595 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.257 -0.564 -4.043 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.963 -2.205 -2.270 1.00 0.00 C ATOM 156 CZ PHE A 10 1.603 -1.700 -3.531 1.00 0.00 C ATOM 0 H PHE A 10 5.927 -2.363 -0.527 1.00 0.00 H new ATOM 0 HA PHE A 10 6.287 -0.925 -3.074 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.976 -0.173 -0.416 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.213 0.955 -1.736 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.818 0.890 -3.726 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.379 -2.091 -0.659 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.938 -0.136 -4.982 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.397 -3.010 -1.825 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.826 -2.183 -4.106 1.00 0.00 H new ATOM 166 N VAL A 11 8.187 0.479 -2.394 1.00 0.00 N ATOM 167 CA VAL A 11 9.442 1.184 -2.161 1.00 0.00 C ATOM 168 C VAL A 11 9.457 1.964 -0.843 1.00 0.00 C ATOM 169 O VAL A 11 10.437 1.899 -0.104 1.00 0.00 O ATOM 170 CB VAL A 11 9.774 2.080 -3.370 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.189 1.206 -4.555 1.00 0.00 C ATOM 172 CG2 VAL A 11 8.614 2.978 -3.832 1.00 0.00 C ATOM 0 H VAL A 11 7.828 0.620 -3.338 1.00 0.00 H new ATOM 0 HA VAL A 11 10.226 0.434 -2.058 1.00 0.00 H new ATOM 0 HB VAL A 11 10.578 2.735 -3.035 1.00 0.00 H new ATOM 0 HG11 VAL A 11 10.424 1.840 -5.410 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.068 0.621 -4.285 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.371 0.534 -4.815 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.934 3.575 -4.686 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.766 2.357 -4.120 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.319 3.640 -3.017 1.00 0.00 H new ATOM 182 N GLU A 12 8.382 2.697 -0.545 1.00 0.00 N ATOM 183 CA GLU A 12 8.278 3.478 0.681 1.00 0.00 C ATOM 184 C GLU A 12 6.822 3.612 1.132 1.00 0.00 C ATOM 185 O GLU A 12 5.892 3.401 0.348 1.00 0.00 O ATOM 186 CB GLU A 12 8.989 4.832 0.533 1.00 0.00 C ATOM 187 CG GLU A 12 8.424 5.715 -0.588 1.00 0.00 C ATOM 188 CD GLU A 12 9.210 7.019 -0.720 1.00 0.00 C ATOM 189 OE1 GLU A 12 10.372 6.938 -1.175 1.00 0.00 O ATOM 190 OE2 GLU A 12 8.633 8.069 -0.363 1.00 0.00 O ATOM 0 H GLU A 12 7.562 2.763 -1.148 1.00 0.00 H new ATOM 0 HA GLU A 12 8.795 2.942 1.477 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.919 5.372 1.477 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.048 4.656 0.344 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.456 5.172 -1.532 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.377 5.939 -0.384 1.00 0.00 H new ATOM 197 N LYS A 13 6.633 3.976 2.406 1.00 0.00 N ATOM 198 CA LYS A 13 5.321 4.163 3.010 1.00 0.00 C ATOM 199 C LYS A 13 4.446 5.118 2.189 1.00 0.00 C ATOM 200 O LYS A 13 3.231 4.956 2.139 1.00 0.00 O ATOM 201 CB LYS A 13 5.449 4.612 4.473 1.00 0.00 C ATOM 202 CG LYS A 13 6.323 5.863 4.673 1.00 0.00 C ATOM 203 CD LYS A 13 5.997 6.578 5.994 1.00 0.00 C ATOM 204 CE LYS A 13 4.958 7.696 5.817 1.00 0.00 C ATOM 205 NZ LYS A 13 3.685 7.206 5.261 1.00 0.00 N ATOM 0 H LYS A 13 7.404 4.150 3.051 1.00 0.00 H new ATOM 0 HA LYS A 13 4.814 3.198 3.007 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.453 4.811 4.869 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.867 3.793 5.058 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.375 5.578 4.664 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.172 6.550 3.840 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.624 5.850 6.715 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.912 6.999 6.411 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.771 8.168 6.781 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.365 8.464 5.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.004 7.990 5.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.847 6.825 4.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.304 6.456 5.873 1.00 0.00 H new ATOM 219 N SER A 14 5.046 6.114 1.537 1.00 0.00 N ATOM 220 CA SER A 14 4.340 7.059 0.692 1.00 0.00 C ATOM 221 C SER A 14 3.632 6.310 -0.445 1.00 0.00 C ATOM 222 O SER A 14 2.448 6.524 -0.705 1.00 0.00 O ATOM 223 CB SER A 14 5.362 8.073 0.164 1.00 0.00 C ATOM 224 OG SER A 14 6.402 8.226 1.119 1.00 0.00 O ATOM 0 H SER A 14 6.051 6.284 1.586 1.00 0.00 H new ATOM 0 HA SER A 14 3.570 7.591 1.251 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.772 7.733 -0.787 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.878 9.032 -0.022 1.00 0.00 H new ATOM 0 HG SER A 14 7.267 8.054 0.691 1.00 0.00 H new ATOM 230 N ALA A 15 4.365 5.407 -1.109 1.00 0.00 N ATOM 231 CA ALA A 15 3.824 4.613 -2.201 1.00 0.00 C ATOM 232 C ALA A 15 2.732 3.701 -1.656 1.00 0.00 C ATOM 233 O ALA A 15 1.712 3.516 -2.311 1.00 0.00 O ATOM 234 CB ALA A 15 4.920 3.806 -2.902 1.00 0.00 C ATOM 0 H ALA A 15 5.344 5.213 -0.900 1.00 0.00 H new ATOM 0 HA ALA A 15 3.397 5.280 -2.950 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.481 3.224 -3.713 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.669 4.486 -3.307 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.391 3.133 -2.186 1.00 0.00 H new ATOM 240 N LEU A 16 2.927 3.141 -0.458 1.00 0.00 N ATOM 241 CA LEU A 16 1.950 2.299 0.180 1.00 0.00 C ATOM 242 C LEU A 16 0.659 3.100 0.360 1.00 0.00 C ATOM 243 O LEU A 16 -0.403 2.692 -0.105 1.00 0.00 O ATOM 244 CB LEU A 16 2.563 1.856 1.515 1.00 0.00 C ATOM 245 CG LEU A 16 1.982 0.576 2.093 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.472 0.639 2.233 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.302 -0.607 1.200 1.00 0.00 C ATOM 0 H LEU A 16 3.779 3.270 0.088 1.00 0.00 H new ATOM 0 HA LEU A 16 1.697 1.416 -0.406 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.636 1.721 1.378 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.432 2.658 2.242 1.00 0.00 H new ATOM 0 HG LEU A 16 2.433 0.460 3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.106 -0.299 2.650 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.202 1.461 2.896 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.022 0.801 1.253 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.877 -1.514 1.631 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.876 -0.442 0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.383 -0.717 1.116 1.00 0.00 H new ATOM 259 N SER A 17 0.760 4.252 1.024 1.00 0.00 N ATOM 260 CA SER A 17 -0.355 5.149 1.280 1.00 0.00 C ATOM 261 C SER A 17 -1.098 5.429 -0.024 1.00 0.00 C ATOM 262 O SER A 17 -2.318 5.293 -0.084 1.00 0.00 O ATOM 263 CB SER A 17 0.153 6.441 1.929 1.00 0.00 C ATOM 264 OG SER A 17 0.904 6.149 3.091 1.00 0.00 O ATOM 0 H SER A 17 1.643 4.591 1.406 1.00 0.00 H new ATOM 0 HA SER A 17 -1.054 4.681 1.973 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.769 6.993 1.220 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.690 7.082 2.185 1.00 0.00 H new ATOM 0 HG SER A 17 1.803 5.854 2.834 1.00 0.00 H new ATOM 270 N ARG A 18 -0.354 5.801 -1.073 1.00 0.00 N ATOM 271 CA ARG A 18 -0.941 6.047 -2.380 1.00 0.00 C ATOM 272 C ARG A 18 -1.674 4.788 -2.861 1.00 0.00 C ATOM 273 O ARG A 18 -2.817 4.872 -3.310 1.00 0.00 O ATOM 274 CB ARG A 18 0.154 6.479 -3.369 1.00 0.00 C ATOM 275 CG ARG A 18 -0.371 6.791 -4.781 1.00 0.00 C ATOM 276 CD ARG A 18 -1.186 8.088 -4.855 1.00 0.00 C ATOM 277 NE ARG A 18 -0.338 9.264 -4.607 1.00 0.00 N ATOM 278 CZ ARG A 18 -0.767 10.532 -4.619 1.00 0.00 C ATOM 279 NH1 ARG A 18 -2.060 10.808 -4.792 1.00 0.00 N ATOM 280 NH2 ARG A 18 0.106 11.528 -4.462 1.00 0.00 N ATOM 0 H ARG A 18 0.656 5.936 -1.034 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.669 6.856 -2.314 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.658 7.362 -2.976 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.902 5.689 -3.436 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.473 6.861 -5.467 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.990 5.961 -5.122 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.651 8.173 -5.837 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.992 8.056 -4.122 1.00 0.00 H new ATOM 0 HE ARG A 18 0.650 9.101 -4.411 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.731 10.050 -4.917 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.378 11.777 -4.800 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.097 11.322 -4.333 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.217 12.495 -4.471 1.00 0.00 H new ATOM 294 N HIS A 19 -1.025 3.621 -2.763 1.00 0.00 N ATOM 295 CA HIS A 19 -1.598 2.369 -3.210 1.00 0.00 C ATOM 296 C HIS A 19 -2.913 2.093 -2.488 1.00 0.00 C ATOM 297 O HIS A 19 -3.868 1.711 -3.155 1.00 0.00 O ATOM 298 CB HIS A 19 -0.558 1.247 -3.066 1.00 0.00 C ATOM 299 CG HIS A 19 -1.134 -0.141 -3.143 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.586 -0.789 -4.270 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.378 -0.953 -2.071 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.109 -1.964 -3.873 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.051 -2.079 -2.535 1.00 0.00 N ATOM 0 H HIS A 19 -0.088 3.530 -2.370 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.852 2.425 -4.268 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.193 1.361 -3.848 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.045 1.363 -2.111 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.534 -0.443 -5.228 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.098 -0.756 -1.047 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.518 -2.711 -4.537 1.00 0.00 H new ATOM 311 N GLN A 20 -3.007 2.283 -1.165 1.00 0.00 N ATOM 312 CA GLN A 20 -4.236 1.982 -0.437 1.00 0.00 C ATOM 313 C GLN A 20 -5.501 2.580 -1.023 1.00 0.00 C ATOM 314 O GLN A 20 -6.559 2.020 -0.755 1.00 0.00 O ATOM 315 CB GLN A 20 -4.157 2.427 1.031 1.00 0.00 C ATOM 316 CG GLN A 20 -3.012 1.845 1.856 1.00 0.00 C ATOM 317 CD GLN A 20 -3.077 0.332 1.960 1.00 0.00 C ATOM 318 OE1 GLN A 20 -2.760 -0.330 0.861 1.00 0.00 O flip ATOM 319 NE2 GLN A 20 -3.402 -0.234 2.998 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.249 2.642 -0.585 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.308 0.898 -0.523 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.077 3.514 1.055 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.096 2.166 1.518 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.062 2.134 1.407 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.035 2.276 2.857 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.639 0.314 3.825 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.435 -1.253 3.035 1.00 0.00 H new ATOM 328 N ARG A 21 -5.433 3.659 -1.811 1.00 0.00 N ATOM 329 CA ARG A 21 -6.633 4.218 -2.437 1.00 0.00 C ATOM 330 C ARG A 21 -7.443 3.106 -3.133 1.00 0.00 C ATOM 331 O ARG A 21 -8.665 3.176 -3.228 1.00 0.00 O ATOM 332 CB ARG A 21 -6.235 5.347 -3.397 1.00 0.00 C ATOM 333 CG ARG A 21 -7.464 6.149 -3.842 1.00 0.00 C ATOM 334 CD ARG A 21 -7.051 7.421 -4.589 1.00 0.00 C ATOM 335 NE ARG A 21 -8.226 8.246 -4.902 1.00 0.00 N ATOM 336 CZ ARG A 21 -8.180 9.511 -5.339 1.00 0.00 C ATOM 337 NH1 ARG A 21 -7.009 10.100 -5.592 1.00 0.00 N ATOM 338 NH2 ARG A 21 -9.313 10.192 -5.520 1.00 0.00 N ATOM 0 H ARG A 21 -4.569 4.157 -2.028 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.282 4.649 -1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.521 6.010 -2.908 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.735 4.928 -4.270 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.091 5.532 -4.486 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.064 6.413 -2.972 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.350 7.994 -3.982 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.532 7.155 -5.510 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.146 7.823 -4.777 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.139 9.586 -5.453 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.984 11.064 -5.925 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.211 9.749 -5.326 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.281 11.156 -5.853 1.00 0.00 H new ATOM 352 N VAL A 22 -6.738 2.070 -3.595 1.00 0.00 N ATOM 353 CA VAL A 22 -7.226 0.871 -4.237 1.00 0.00 C ATOM 354 C VAL A 22 -8.238 0.072 -3.387 1.00 0.00 C ATOM 355 O VAL A 22 -9.188 -0.478 -3.936 1.00 0.00 O ATOM 356 CB VAL A 22 -5.946 0.071 -4.518 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.400 -0.630 -3.276 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.103 -1.012 -5.548 1.00 0.00 C ATOM 0 H VAL A 22 -5.721 2.059 -3.517 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.798 1.102 -5.136 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.267 0.842 -4.882 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.495 -1.179 -3.536 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.167 0.112 -2.512 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.148 -1.324 -2.892 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.151 -1.526 -5.684 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.856 -1.726 -5.214 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.416 -0.571 -6.495 1.00 0.00 H new ATOM 368 N HIS A 23 -8.034 -0.011 -2.063 1.00 0.00 N ATOM 369 CA HIS A 23 -8.877 -0.772 -1.131 1.00 0.00 C ATOM 370 C HIS A 23 -9.672 0.180 -0.246 1.00 0.00 C ATOM 371 O HIS A 23 -10.859 -0.010 0.003 1.00 0.00 O ATOM 372 CB HIS A 23 -8.025 -1.625 -0.170 1.00 0.00 C ATOM 373 CG HIS A 23 -6.895 -2.414 -0.770 1.00 0.00 C ATOM 374 ND1 HIS A 23 -5.564 -2.150 -0.586 1.00 0.00 N flip ATOM 375 CD2 HIS A 23 -7.005 -3.576 -1.493 1.00 0.00 C flip ATOM 376 CE1 HIS A 23 -4.841 -3.173 -1.227 1.00 0.00 C flip ATOM 377 NE2 HIS A 23 -5.758 -4.001 -1.756 1.00 0.00 N flip ATOM 0 H HIS A 23 -7.258 0.462 -1.600 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.524 -1.403 -1.741 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.609 -0.964 0.590 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.689 -2.322 0.342 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -7.923 -4.059 -1.794 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.767 -3.273 -1.283 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.536 -4.843 -2.288 1.00 0.00 H new ATOM 385 N LYS A 24 -8.948 1.188 0.238 1.00 0.00 N ATOM 386 CA LYS A 24 -9.323 2.245 1.145 1.00 0.00 C ATOM 387 C LYS A 24 -10.142 1.744 2.339 1.00 0.00 C ATOM 388 O LYS A 24 -11.256 2.194 2.598 1.00 0.00 O ATOM 389 CB LYS A 24 -9.868 3.485 0.404 1.00 0.00 C ATOM 390 CG LYS A 24 -10.839 3.234 -0.764 1.00 0.00 C ATOM 391 CD LYS A 24 -12.250 2.823 -0.323 1.00 0.00 C ATOM 392 CE LYS A 24 -13.095 2.354 -1.513 1.00 0.00 C ATOM 393 NZ LYS A 24 -13.232 3.399 -2.542 1.00 0.00 N ATOM 0 H LYS A 24 -7.970 1.284 -0.036 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.416 2.616 1.621 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.372 4.120 1.133 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.019 4.051 0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.907 4.139 -1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.427 2.454 -1.404 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.184 2.024 0.415 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.741 3.666 0.163 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.638 1.469 -1.955 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -14.084 2.060 -1.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.879 3.070 -3.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.613 4.264 -2.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.300 3.601 -2.957 1.00 0.00 H new