USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 254 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 GLY N :NH3+ 142:sc= 0.0543 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.277 USER MOD Single : A 5 SER OG : rot 78:sc= 0.364 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= 0.579 (180deg=0.418) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -41:sc= 0.468 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.881 -10.141 11.746 1.00 0.00 N ATOM 2 CA GLY A 1 13.307 -10.487 10.400 1.00 0.00 C ATOM 3 C GLY A 1 13.064 -9.329 9.464 1.00 0.00 C ATOM 4 O GLY A 1 12.047 -8.671 9.615 1.00 0.00 O ATOM 0 H1 GLY A 1 12.443 -10.970 12.195 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.705 -9.839 12.304 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.190 -9.365 11.703 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.365 -10.747 10.401 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.763 -11.365 10.053 1.00 0.00 H new ATOM 8 N ILE A 2 13.967 -9.070 8.488 1.00 0.00 N ATOM 9 CA ILE A 2 13.725 -7.994 7.528 1.00 0.00 C ATOM 10 C ILE A 2 12.821 -8.565 6.461 1.00 0.00 C ATOM 11 O ILE A 2 11.771 -7.993 6.216 1.00 0.00 O ATOM 12 CB ILE A 2 15.040 -7.413 6.923 1.00 0.00 C ATOM 13 CG1 ILE A 2 15.925 -6.824 8.066 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.708 -6.345 5.841 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.313 -6.317 7.589 1.00 0.00 C ATOM 0 H ILE A 2 14.840 -9.580 8.355 1.00 0.00 H new ATOM 0 HA ILE A 2 13.256 -7.147 8.028 1.00 0.00 H new ATOM 0 HB ILE A 2 15.603 -8.208 6.434 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.390 -6.000 8.538 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.071 -7.588 8.830 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.634 -5.947 5.426 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.122 -6.804 5.045 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.135 -5.535 6.293 1.00 0.00 H new ATOM 0 HD11 ILE A 2 17.868 -5.923 8.440 1.00 0.00 H new ATOM 0 HD12 ILE A 2 17.869 -7.142 7.144 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.178 -5.529 6.848 1.00 0.00 H new ATOM 27 N LEU A 3 13.201 -9.692 5.814 1.00 0.00 N ATOM 28 CA LEU A 3 12.348 -10.243 4.764 1.00 0.00 C ATOM 29 C LEU A 3 10.947 -10.448 5.288 1.00 0.00 C ATOM 30 O LEU A 3 10.019 -10.235 4.526 1.00 0.00 O ATOM 31 CB LEU A 3 12.939 -11.520 4.094 1.00 0.00 C ATOM 32 CG LEU A 3 12.986 -12.794 4.998 1.00 0.00 C ATOM 33 CD1 LEU A 3 11.660 -13.609 4.941 1.00 0.00 C ATOM 34 CD2 LEU A 3 14.156 -13.721 4.561 1.00 0.00 C ATOM 0 H LEU A 3 14.059 -10.212 5.998 1.00 0.00 H new ATOM 0 HA LEU A 3 12.303 -9.511 3.958 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.351 -11.748 3.205 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.952 -11.297 3.758 1.00 0.00 H new ATOM 0 HG LEU A 3 13.133 -12.447 6.021 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.743 -14.484 5.586 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.834 -12.984 5.281 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.474 -13.930 3.916 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.178 -14.605 5.199 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.012 -14.025 3.524 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.100 -13.184 4.653 1.00 0.00 H new ATOM 46 N SER A 4 10.761 -10.840 6.572 1.00 0.00 N ATOM 47 CA SER A 4 9.405 -11.014 7.091 1.00 0.00 C ATOM 48 C SER A 4 8.663 -9.702 6.994 1.00 0.00 C ATOM 49 O SER A 4 7.536 -9.679 6.524 1.00 0.00 O ATOM 50 CB SER A 4 9.409 -11.474 8.570 1.00 0.00 C ATOM 51 OG SER A 4 10.058 -10.474 9.370 1.00 0.00 O ATOM 0 H SER A 4 11.510 -11.033 7.237 1.00 0.00 H new ATOM 0 HA SER A 4 8.916 -11.784 6.494 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.388 -11.630 8.918 1.00 0.00 H new ATOM 0 HB3 SER A 4 9.928 -12.428 8.666 1.00 0.00 H new ATOM 0 HG SER A 4 10.063 -10.758 10.308 1.00 0.00 H new ATOM 57 N SER A 5 9.289 -8.591 7.442 1.00 0.00 N ATOM 58 CA SER A 5 8.622 -7.295 7.364 1.00 0.00 C ATOM 59 C SER A 5 8.312 -6.927 5.930 1.00 0.00 C ATOM 60 O SER A 5 7.230 -6.422 5.674 1.00 0.00 O ATOM 61 CB SER A 5 9.508 -6.186 7.987 1.00 0.00 C ATOM 62 OG SER A 5 9.855 -6.582 9.325 1.00 0.00 O ATOM 0 H SER A 5 10.225 -8.574 7.847 1.00 0.00 H new ATOM 0 HA SER A 5 7.689 -7.375 7.922 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.408 -6.039 7.390 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.974 -5.236 7.999 1.00 0.00 H new ATOM 0 HG SER A 5 10.577 -7.244 9.293 1.00 0.00 H new ATOM 68 N PHE A 6 9.249 -7.161 4.981 1.00 0.00 N ATOM 69 CA PHE A 6 9.010 -6.746 3.600 1.00 0.00 C ATOM 70 C PHE A 6 7.932 -7.627 3.011 1.00 0.00 C ATOM 71 O PHE A 6 6.898 -7.103 2.632 1.00 0.00 O ATOM 72 CB PHE A 6 10.282 -6.754 2.705 1.00 0.00 C ATOM 73 CG PHE A 6 11.086 -5.449 2.853 1.00 0.00 C ATOM 74 CD1 PHE A 6 11.646 -5.091 4.085 1.00 0.00 C ATOM 75 CD2 PHE A 6 11.264 -4.594 1.757 1.00 0.00 C ATOM 76 CE1 PHE A 6 12.355 -3.895 4.228 1.00 0.00 C ATOM 77 CE2 PHE A 6 11.986 -3.404 1.892 1.00 0.00 C ATOM 78 CZ PHE A 6 12.531 -3.051 3.129 1.00 0.00 C ATOM 0 H PHE A 6 10.145 -7.620 5.148 1.00 0.00 H new ATOM 0 HA PHE A 6 8.690 -5.704 3.624 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.911 -7.602 2.973 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.994 -6.888 1.662 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.529 -5.747 4.935 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.840 -4.857 0.799 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.767 -3.623 5.189 1.00 0.00 H new ATOM 0 HE2 PHE A 6 12.123 -2.757 1.038 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.086 -2.130 3.235 1.00 0.00 H new ATOM 88 N LYS A 7 8.130 -8.960 2.917 1.00 0.00 N ATOM 89 CA LYS A 7 7.086 -9.800 2.328 1.00 0.00 C ATOM 90 C LYS A 7 5.754 -9.514 2.985 1.00 0.00 C ATOM 91 O LYS A 7 4.746 -9.564 2.301 1.00 0.00 O ATOM 92 CB LYS A 7 7.420 -11.323 2.355 1.00 0.00 C ATOM 93 CG LYS A 7 7.396 -11.954 3.779 1.00 0.00 C ATOM 94 CD LYS A 7 5.999 -12.463 4.251 1.00 0.00 C ATOM 95 CE LYS A 7 5.784 -13.988 4.024 1.00 0.00 C ATOM 96 NZ LYS A 7 5.861 -14.398 2.603 1.00 0.00 N ATOM 0 H LYS A 7 8.967 -9.453 3.228 1.00 0.00 H new ATOM 0 HA LYS A 7 7.028 -9.536 1.272 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.707 -11.852 1.723 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.407 -11.475 1.918 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.097 -12.789 3.802 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.757 -11.215 4.494 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.880 -12.241 5.312 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.222 -11.912 3.721 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.533 -14.539 4.593 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.809 -14.271 4.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.709 -15.424 2.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.129 -13.899 2.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.799 -14.159 2.223 1.00 0.00 H new ATOM 110 N GLY A 8 5.704 -9.201 4.300 1.00 0.00 N ATOM 111 CA GLY A 8 4.416 -8.912 4.921 1.00 0.00 C ATOM 112 C GLY A 8 3.822 -7.641 4.360 1.00 0.00 C ATOM 113 O GLY A 8 2.650 -7.644 4.016 1.00 0.00 O ATOM 0 H GLY A 8 6.512 -9.146 4.920 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.732 -9.744 4.753 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.541 -8.815 5.999 1.00 0.00 H new ATOM 117 N VAL A 9 4.613 -6.545 4.288 1.00 0.00 N ATOM 118 CA VAL A 9 4.071 -5.248 3.872 1.00 0.00 C ATOM 119 C VAL A 9 4.329 -5.007 2.399 1.00 0.00 C ATOM 120 O VAL A 9 3.386 -4.798 1.651 1.00 0.00 O ATOM 121 CB VAL A 9 4.681 -4.110 4.749 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.161 -2.714 4.305 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.360 -4.350 6.251 1.00 0.00 C ATOM 0 H VAL A 9 5.609 -6.540 4.510 1.00 0.00 H new ATOM 0 HA VAL A 9 2.991 -5.252 4.019 1.00 0.00 H new ATOM 0 HB VAL A 9 5.762 -4.127 4.611 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.604 -1.943 4.935 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.438 -2.536 3.266 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.076 -2.682 4.402 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.793 -3.547 6.848 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.280 -4.367 6.394 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.782 -5.304 6.565 1.00 0.00 H new ATOM 133 N ALA A 10 5.610 -5.013 1.967 1.00 0.00 N ATOM 134 CA ALA A 10 5.940 -4.651 0.591 1.00 0.00 C ATOM 135 C ALA A 10 5.232 -5.491 -0.449 1.00 0.00 C ATOM 136 O ALA A 10 5.044 -4.984 -1.544 1.00 0.00 O ATOM 137 CB ALA A 10 7.467 -4.767 0.332 1.00 0.00 C ATOM 0 H ALA A 10 6.411 -5.261 2.547 1.00 0.00 H new ATOM 0 HA ALA A 10 5.600 -3.620 0.488 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.683 -4.491 -0.700 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.002 -4.098 1.006 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.789 -5.793 0.509 1.00 0.00 H new ATOM 143 N LYS A 11 4.848 -6.759 -0.167 1.00 0.00 N ATOM 144 CA LYS A 11 4.258 -7.595 -1.217 1.00 0.00 C ATOM 145 C LYS A 11 3.193 -6.884 -2.027 1.00 0.00 C ATOM 146 O LYS A 11 3.170 -7.084 -3.232 1.00 0.00 O ATOM 147 CB LYS A 11 3.681 -8.944 -0.697 1.00 0.00 C ATOM 148 CG LYS A 11 2.488 -8.774 0.284 1.00 0.00 C ATOM 149 CD LYS A 11 1.954 -10.149 0.774 1.00 0.00 C ATOM 150 CE LYS A 11 0.798 -9.976 1.798 1.00 0.00 C ATOM 151 NZ LYS A 11 0.280 -11.284 2.260 1.00 0.00 N ATOM 0 H LYS A 11 4.935 -7.205 0.746 1.00 0.00 H new ATOM 0 HA LYS A 11 5.105 -7.813 -1.868 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.358 -9.543 -1.548 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.474 -9.501 -0.198 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.802 -8.178 1.141 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.685 -8.225 -0.209 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.603 -10.730 -0.079 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.766 -10.714 1.232 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.152 -9.401 2.654 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.010 -9.404 1.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.490 -11.131 2.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.080 -11.822 1.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.046 -11.819 2.717 1.00 0.00 H new ATOM 165 N GLY A 12 2.314 -6.061 -1.405 1.00 0.00 N ATOM 166 CA GLY A 12 1.251 -5.389 -2.156 1.00 0.00 C ATOM 167 C GLY A 12 1.522 -3.908 -2.265 1.00 0.00 C ATOM 168 O GLY A 12 0.577 -3.135 -2.250 1.00 0.00 O ATOM 0 H GLY A 12 2.326 -5.856 -0.406 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.174 -5.823 -3.153 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.293 -5.552 -1.663 1.00 0.00 H new ATOM 172 N VAL A 13 2.804 -3.492 -2.386 1.00 0.00 N ATOM 173 CA VAL A 13 3.106 -2.063 -2.436 1.00 0.00 C ATOM 174 C VAL A 13 2.463 -1.430 -3.647 1.00 0.00 C ATOM 175 O VAL A 13 1.993 -0.313 -3.523 1.00 0.00 O ATOM 176 CB VAL A 13 4.634 -1.750 -2.390 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.390 -2.201 -3.673 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.890 -0.238 -2.140 1.00 0.00 C ATOM 0 H VAL A 13 3.613 -4.110 -2.448 1.00 0.00 H new ATOM 0 HA VAL A 13 2.682 -1.625 -1.533 1.00 0.00 H new ATOM 0 HB VAL A 13 5.029 -2.331 -1.556 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.448 -1.955 -3.578 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.278 -3.278 -3.802 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.975 -1.687 -4.540 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.963 -0.050 -2.113 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.440 0.345 -2.943 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.447 0.054 -1.188 1.00 0.00 H new ATOM 188 N ALA A 14 2.431 -2.099 -4.822 1.00 0.00 N ATOM 189 CA ALA A 14 1.934 -1.430 -6.025 1.00 0.00 C ATOM 190 C ALA A 14 0.597 -0.765 -5.773 1.00 0.00 C ATOM 191 O ALA A 14 0.497 0.440 -5.945 1.00 0.00 O ATOM 192 CB ALA A 14 1.827 -2.402 -7.230 1.00 0.00 C ATOM 0 H ALA A 14 2.733 -3.064 -4.953 1.00 0.00 H new ATOM 0 HA ALA A 14 2.664 -0.661 -6.278 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.454 -1.863 -8.101 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.811 -2.815 -7.453 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.141 -3.212 -6.984 1.00 0.00 H new ATOM 198 N LYS A 15 -0.442 -1.528 -5.363 1.00 0.00 N ATOM 199 CA LYS A 15 -1.752 -0.917 -5.128 1.00 0.00 C ATOM 200 C LYS A 15 -1.754 -0.113 -3.848 1.00 0.00 C ATOM 201 O LYS A 15 -2.372 0.939 -3.806 1.00 0.00 O ATOM 202 CB LYS A 15 -2.899 -1.972 -5.099 1.00 0.00 C ATOM 203 CG LYS A 15 -2.919 -2.871 -3.827 1.00 0.00 C ATOM 204 CD LYS A 15 -4.093 -3.892 -3.811 1.00 0.00 C ATOM 205 CE LYS A 15 -4.087 -4.927 -4.974 1.00 0.00 C ATOM 206 NZ LYS A 15 -2.820 -5.688 -5.076 1.00 0.00 N ATOM 0 H LYS A 15 -0.395 -2.533 -5.195 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.939 -0.248 -5.968 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.854 -1.453 -5.177 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.810 -2.610 -5.978 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.975 -3.412 -3.759 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.987 -2.236 -2.943 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.070 -4.433 -2.865 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.033 -3.341 -3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.912 -5.626 -4.833 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.267 -4.407 -5.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.881 -6.359 -5.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.032 -5.030 -5.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.657 -6.211 -4.192 1.00 0.00 H new ATOM 220 N ASP A 16 -1.087 -0.611 -2.782 1.00 0.00 N ATOM 221 CA ASP A 16 -1.230 0.016 -1.470 1.00 0.00 C ATOM 222 C ASP A 16 -0.542 1.359 -1.389 1.00 0.00 C ATOM 223 O ASP A 16 -0.993 2.186 -0.613 1.00 0.00 O ATOM 224 CB ASP A 16 -0.659 -0.918 -0.370 1.00 0.00 C ATOM 225 CG ASP A 16 -0.910 -0.396 1.019 1.00 0.00 C ATOM 226 OD1 ASP A 16 -2.025 0.137 1.267 1.00 0.00 O ATOM 227 OD2 ASP A 16 0.007 -0.521 1.875 1.00 0.00 O ATOM 0 H ASP A 16 -0.466 -1.420 -2.811 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.296 0.181 -1.313 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.107 -1.907 -0.469 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.414 -1.038 -0.521 1.00 0.00 H new ATOM 232 N LEU A 17 0.544 1.602 -2.160 1.00 0.00 N ATOM 233 CA LEU A 17 1.267 2.869 -2.029 1.00 0.00 C ATOM 234 C LEU A 17 0.281 3.990 -2.283 1.00 0.00 C ATOM 235 O LEU A 17 0.175 4.899 -1.476 1.00 0.00 O ATOM 236 CB LEU A 17 2.489 3.011 -2.992 1.00 0.00 C ATOM 237 CG LEU A 17 3.738 3.683 -2.344 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.898 3.770 -3.376 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.413 5.097 -1.796 1.00 0.00 C ATOM 0 H LEU A 17 0.922 0.956 -2.854 1.00 0.00 H new ATOM 0 HA LEU A 17 1.685 2.908 -1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.769 2.022 -3.354 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.186 3.594 -3.862 1.00 0.00 H new ATOM 0 HG LEU A 17 4.045 3.061 -1.503 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.764 4.241 -2.911 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.165 2.767 -3.708 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.579 4.363 -4.233 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.310 5.530 -1.353 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.068 5.733 -2.611 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.633 5.023 -1.038 1.00 0.00 H new ATOM 251 N ALA A 18 -0.467 3.915 -3.408 1.00 0.00 N ATOM 252 CA ALA A 18 -1.492 4.922 -3.674 1.00 0.00 C ATOM 253 C ALA A 18 -2.482 4.928 -2.534 1.00 0.00 C ATOM 254 O ALA A 18 -2.867 5.996 -2.087 1.00 0.00 O ATOM 255 CB ALA A 18 -2.238 4.642 -5.005 1.00 0.00 C ATOM 0 H ALA A 18 -0.378 3.189 -4.119 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.004 5.893 -3.763 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.992 5.412 -5.168 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.526 4.651 -5.830 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.721 3.666 -4.953 1.00 0.00 H new ATOM 261 N GLY A 19 -2.904 3.745 -2.032 1.00 0.00 N ATOM 262 CA GLY A 19 -3.812 3.728 -0.889 1.00 0.00 C ATOM 263 C GLY A 19 -3.308 4.591 0.247 1.00 0.00 C ATOM 264 O GLY A 19 -4.123 5.237 0.885 1.00 0.00 O ATOM 0 H GLY A 19 -2.637 2.829 -2.391 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.796 4.078 -1.202 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.935 2.703 -0.539 1.00 0.00 H new ATOM 268 N LYS A 20 -1.982 4.616 0.523 1.00 0.00 N ATOM 269 CA LYS A 20 -1.463 5.469 1.596 1.00 0.00 C ATOM 270 C LYS A 20 -1.410 6.912 1.138 1.00 0.00 C ATOM 271 O LYS A 20 -2.132 7.731 1.686 1.00 0.00 O ATOM 272 CB LYS A 20 -0.043 5.050 2.093 1.00 0.00 C ATOM 273 CG LYS A 20 -0.059 3.976 3.218 1.00 0.00 C ATOM 274 CD LYS A 20 -0.755 2.653 2.801 1.00 0.00 C ATOM 275 CE LYS A 20 -0.766 1.608 3.956 1.00 0.00 C ATOM 276 NZ LYS A 20 0.565 1.012 4.226 1.00 0.00 N ATOM 0 H LYS A 20 -1.277 4.069 0.028 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.152 5.350 2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.529 4.667 1.247 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.479 5.935 2.457 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.967 3.759 3.517 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.566 4.384 4.092 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.779 2.864 2.494 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.243 2.231 1.936 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.133 2.086 4.864 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.469 0.812 3.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.554 0.544 5.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.788 0.313 3.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.287 1.760 4.224 1.00 0.00 H new ATOM 290 N LEU A 21 -0.542 7.259 0.161 1.00 0.00 N ATOM 291 CA LEU A 21 -0.338 8.672 -0.161 1.00 0.00 C ATOM 292 C LEU A 21 -1.632 9.287 -0.640 1.00 0.00 C ATOM 293 O LEU A 21 -1.959 10.384 -0.214 1.00 0.00 O ATOM 294 CB LEU A 21 0.737 8.917 -1.258 1.00 0.00 C ATOM 295 CG LEU A 21 2.183 8.474 -0.881 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.135 8.732 -2.084 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.731 9.193 0.384 1.00 0.00 C ATOM 0 H LEU A 21 0.005 6.602 -0.394 1.00 0.00 H new ATOM 0 HA LEU A 21 0.013 9.133 0.762 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.437 8.389 -2.163 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.751 9.980 -1.499 1.00 0.00 H new ATOM 0 HG LEU A 21 2.140 7.410 -0.646 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.146 8.422 -1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.794 8.161 -2.947 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.133 9.794 -2.328 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.741 8.841 0.594 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.750 10.269 0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.086 8.974 1.235 1.00 0.00 H new ATOM 309 N LEU A 22 -2.371 8.585 -1.526 1.00 0.00 N ATOM 310 CA LEU A 22 -3.612 9.128 -2.069 1.00 0.00 C ATOM 311 C LEU A 22 -4.788 8.533 -1.329 1.00 0.00 C ATOM 312 O LEU A 22 -5.775 8.204 -1.965 1.00 0.00 O ATOM 313 CB LEU A 22 -3.662 8.846 -3.599 1.00 0.00 C ATOM 314 CG LEU A 22 -2.378 9.278 -4.369 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.535 8.946 -5.880 1.00 0.00 C ATOM 316 CD2 LEU A 22 -2.064 10.788 -4.185 1.00 0.00 C ATOM 0 H LEU A 22 -2.126 7.656 -1.870 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.658 10.208 -1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.825 7.780 -3.756 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.520 9.366 -4.025 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.540 8.720 -3.952 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.635 9.250 -6.415 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.686 7.874 -6.003 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.395 9.482 -6.283 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.161 11.042 -4.740 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.898 11.381 -4.559 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.912 11.002 -3.127 1.00 0.00 H new ATOM 328 N GLU A 23 -4.733 8.393 0.017 1.00 0.00 N ATOM 329 CA GLU A 23 -5.884 7.837 0.728 1.00 0.00 C ATOM 330 C GLU A 23 -7.076 8.733 0.472 1.00 0.00 C ATOM 331 O GLU A 23 -8.142 8.235 0.147 1.00 0.00 O ATOM 332 CB GLU A 23 -5.629 7.705 2.256 1.00 0.00 C ATOM 333 CG GLU A 23 -6.726 6.859 2.954 1.00 0.00 C ATOM 334 CD GLU A 23 -6.479 6.800 4.440 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.474 6.157 4.847 1.00 0.00 O ATOM 336 OE2 GLU A 23 -7.283 7.392 5.211 1.00 0.00 O ATOM 0 H GLU A 23 -3.937 8.648 0.602 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.069 6.829 0.356 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.655 7.246 2.423 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.595 8.697 2.706 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.707 7.292 2.759 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.735 5.851 2.540 1.00 0.00 H new ATOM 343 N THR A 24 -6.890 10.068 0.605 1.00 0.00 N ATOM 344 CA THR A 24 -7.988 11.014 0.395 1.00 0.00 C ATOM 345 C THR A 24 -8.816 10.744 -0.844 1.00 0.00 C ATOM 346 O THR A 24 -9.994 11.066 -0.808 1.00 0.00 O ATOM 347 CB THR A 24 -7.478 12.483 0.334 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.624 13.353 0.293 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.568 12.738 -0.899 1.00 0.00 C ATOM 0 H THR A 24 -6.000 10.500 0.853 1.00 0.00 H new ATOM 0 HA THR A 24 -8.633 10.869 1.262 1.00 0.00 H new ATOM 0 HB THR A 24 -6.871 12.681 1.217 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.325 14.286 0.256 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.237 13.777 -0.898 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.700 12.080 -0.853 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.128 12.536 -1.812 1.00 0.00 H new ATOM 357 N LEU A 25 -8.235 10.181 -1.934 1.00 0.00 N ATOM 358 CA LEU A 25 -8.988 9.960 -3.175 1.00 0.00 C ATOM 359 C LEU A 25 -8.888 8.529 -3.673 1.00 0.00 C ATOM 360 O LEU A 25 -9.921 7.972 -4.011 1.00 0.00 O ATOM 361 CB LEU A 25 -8.657 11.063 -4.227 1.00 0.00 C ATOM 362 CG LEU A 25 -7.201 11.080 -4.791 1.00 0.00 C ATOM 363 CD1 LEU A 25 -7.041 10.149 -6.028 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.781 12.522 -5.202 1.00 0.00 C ATOM 0 H LEU A 25 -7.261 9.879 -1.970 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.051 10.074 -2.964 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.345 10.951 -5.065 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.859 12.035 -3.776 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.558 10.716 -3.990 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.012 10.193 -6.386 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.283 9.124 -5.746 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.715 10.477 -6.820 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.763 12.507 -5.592 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.459 12.893 -5.971 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.827 13.176 -4.331 1.00 0.00 H new ATOM 376 N LYS A 26 -7.700 7.883 -3.738 1.00 0.00 N ATOM 377 CA LYS A 26 -7.648 6.506 -4.229 1.00 0.00 C ATOM 378 C LYS A 26 -8.516 5.641 -3.347 1.00 0.00 C ATOM 379 O LYS A 26 -9.400 4.980 -3.867 1.00 0.00 O ATOM 380 CB LYS A 26 -6.196 5.942 -4.295 1.00 0.00 C ATOM 381 CG LYS A 26 -6.068 4.422 -4.618 1.00 0.00 C ATOM 382 CD LYS A 26 -6.078 4.036 -6.128 1.00 0.00 C ATOM 383 CE LYS A 26 -7.387 4.381 -6.888 1.00 0.00 C ATOM 384 NZ LYS A 26 -7.496 3.635 -8.164 1.00 0.00 N ATOM 0 H LYS A 26 -6.802 8.283 -3.466 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.022 6.498 -5.253 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.644 6.502 -5.050 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.710 6.132 -3.338 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.141 4.055 -4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.886 3.897 -4.125 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.247 4.540 -6.621 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.898 2.964 -6.214 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.245 4.149 -6.257 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.419 5.452 -7.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.383 3.892 -8.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.690 3.875 -8.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.491 2.613 -7.970 1.00 0.00 H new ATOM 398 N CYS A 27 -8.290 5.618 -2.014 1.00 0.00 N ATOM 399 CA CYS A 27 -9.086 4.728 -1.172 1.00 0.00 C ATOM 400 C CYS A 27 -10.562 5.028 -1.274 1.00 0.00 C ATOM 401 O CYS A 27 -11.348 4.094 -1.244 1.00 0.00 O ATOM 402 CB CYS A 27 -8.654 4.728 0.317 1.00 0.00 C ATOM 403 SG CYS A 27 -7.186 3.651 0.447 1.00 0.00 S ATOM 0 H CYS A 27 -7.594 6.181 -1.525 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.895 3.729 -1.564 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.421 5.739 0.651 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.460 4.360 0.952 1.00 0.00 H new ATOM 408 N LYS A 28 -10.971 6.307 -1.398 1.00 0.00 N ATOM 409 CA LYS A 28 -12.396 6.591 -1.563 1.00 0.00 C ATOM 410 C LYS A 28 -12.864 5.959 -2.857 1.00 0.00 C ATOM 411 O LYS A 28 -13.959 5.418 -2.884 1.00 0.00 O ATOM 412 CB LYS A 28 -12.707 8.114 -1.553 1.00 0.00 C ATOM 413 CG LYS A 28 -12.790 8.715 -0.119 1.00 0.00 C ATOM 414 CD LYS A 28 -11.540 8.432 0.760 1.00 0.00 C ATOM 415 CE LYS A 28 -11.643 9.123 2.147 1.00 0.00 C ATOM 416 NZ LYS A 28 -10.502 8.760 3.019 1.00 0.00 N ATOM 0 H LYS A 28 -10.359 7.123 -1.387 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.933 6.166 -0.715 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.935 8.639 -2.116 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.652 8.289 -2.068 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.930 9.793 -0.196 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.671 8.314 0.381 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.428 7.356 0.897 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.646 8.783 0.244 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.672 10.205 2.015 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.577 8.836 2.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.601 9.238 3.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.490 7.730 3.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.613 9.057 2.569 1.00 0.00 H new ATOM 430 N ILE A 29 -12.054 6.008 -3.940 1.00 0.00 N ATOM 431 CA ILE A 29 -12.482 5.416 -5.207 1.00 0.00 C ATOM 432 C ILE A 29 -12.487 3.905 -5.088 1.00 0.00 C ATOM 433 O ILE A 29 -13.554 3.319 -5.191 1.00 0.00 O ATOM 434 CB ILE A 29 -11.612 5.918 -6.405 1.00 0.00 C ATOM 435 CG1 ILE A 29 -11.856 7.443 -6.637 1.00 0.00 C ATOM 436 CG2 ILE A 29 -11.909 5.093 -7.691 1.00 0.00 C ATOM 437 CD1 ILE A 29 -10.751 8.126 -7.488 1.00 0.00 C ATOM 0 H ILE A 29 -11.130 6.440 -3.955 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.500 5.742 -5.422 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.559 5.772 -6.162 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.818 7.578 -7.131 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.920 7.943 -5.671 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.292 5.461 -8.510 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.682 4.042 -7.510 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -12.961 5.197 -7.955 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.986 9.184 -7.608 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.789 8.023 -6.986 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.701 7.652 -8.468 1.00 0.00 H new ATOM 449 N THR A 30 -11.317 3.250 -4.894 1.00 0.00 N ATOM 450 CA THR A 30 -11.259 1.785 -4.944 1.00 0.00 C ATOM 451 C THR A 30 -11.606 1.101 -3.638 1.00 0.00 C ATOM 452 O THR A 30 -11.501 -0.115 -3.592 1.00 0.00 O ATOM 453 CB THR A 30 -9.891 1.294 -5.504 1.00 0.00 C ATOM 454 OG1 THR A 30 -10.033 -0.062 -5.967 1.00 0.00 O ATOM 455 CG2 THR A 30 -8.752 1.362 -4.451 1.00 0.00 C ATOM 0 H THR A 30 -10.425 3.708 -4.706 1.00 0.00 H new ATOM 0 HA THR A 30 -12.046 1.486 -5.637 1.00 0.00 H new ATOM 0 HB THR A 30 -9.613 1.959 -6.322 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.579 -0.569 -5.331 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.823 1.008 -4.897 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.625 2.392 -4.118 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.007 0.734 -3.598 1.00 0.00 H new ATOM 463 N GLY A 31 -12.022 1.819 -2.567 1.00 0.00 N ATOM 464 CA GLY A 31 -12.392 1.139 -1.324 1.00 0.00 C ATOM 465 C GLY A 31 -11.217 0.723 -0.466 1.00 0.00 C ATOM 466 O GLY A 31 -11.459 0.078 0.543 1.00 0.00 O ATOM 0 H GLY A 31 -12.105 2.835 -2.546 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -13.036 1.798 -0.742 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.979 0.254 -1.569 1.00 0.00 H new ATOM 470 N CYS A 32 -9.955 1.070 -0.812 1.00 0.00 N ATOM 471 CA CYS A 32 -8.819 0.739 0.056 1.00 0.00 C ATOM 472 C CYS A 32 -8.657 -0.756 0.147 1.00 0.00 C ATOM 473 O CYS A 32 -9.299 -1.509 -0.570 1.00 0.00 O ATOM 474 CB CYS A 32 -8.988 1.387 1.463 1.00 0.00 C ATOM 475 SG CYS A 32 -7.599 2.442 2.027 1.00 0.00 S ATOM 0 H CYS A 32 -9.709 1.568 -1.668 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.909 1.151 -0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.897 1.988 1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -9.135 0.591 2.193 1.00 0.00 H new