USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 239 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 SER N :NH3+ -160:sc= -0.531 (180deg=-0.963) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.068 0.094 -10.878 1.00 0.00 N ATOM 2 CA SER A 1 5.303 0.644 -12.201 1.00 0.00 C ATOM 3 C SER A 1 6.402 1.706 -12.140 1.00 0.00 C ATOM 4 O SER A 1 6.190 2.849 -12.544 1.00 0.00 O ATOM 5 CB SER A 1 4.021 1.240 -12.786 1.00 0.00 C ATOM 6 OG SER A 1 3.853 0.903 -14.160 1.00 0.00 O ATOM 0 H1 SER A 1 4.593 -0.827 -10.964 1.00 0.00 H new ATOM 0 H2 SER A 1 5.976 -0.030 -10.387 1.00 0.00 H new ATOM 0 H3 SER A 1 4.466 0.744 -10.334 1.00 0.00 H new ATOM 0 HA SER A 1 5.626 -0.166 -12.855 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.163 0.882 -12.218 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.044 2.325 -12.679 1.00 0.00 H new ATOM 0 HG SER A 1 3.023 1.301 -14.495 1.00 0.00 H new ATOM 12 N LEU A 2 7.553 1.292 -11.631 1.00 0.00 N ATOM 13 CA LEU A 2 8.686 2.194 -11.510 1.00 0.00 C ATOM 14 C LEU A 2 9.893 1.420 -10.975 1.00 0.00 C ATOM 15 O LEU A 2 10.133 1.395 -9.769 1.00 0.00 O ATOM 16 CB LEU A 2 8.313 3.413 -10.666 1.00 0.00 C ATOM 17 CG LEU A 2 8.916 4.747 -11.111 1.00 0.00 C ATOM 18 CD1 LEU A 2 7.828 5.702 -11.607 1.00 0.00 C ATOM 19 CD2 LEU A 2 9.758 5.368 -9.995 1.00 0.00 C ATOM 0 H LEU A 2 7.726 0.344 -11.297 1.00 0.00 H new ATOM 0 HA LEU A 2 8.967 2.587 -12.487 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.227 3.510 -10.664 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.618 3.224 -9.637 1.00 0.00 H new ATOM 0 HG LEU A 2 9.585 4.556 -11.950 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.283 6.643 -11.917 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.309 5.254 -12.454 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.116 5.891 -10.804 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.175 6.315 -10.338 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.131 5.543 -9.121 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.569 4.689 -9.730 1.00 0.00 H new ATOM 31 N LYS A 3 10.621 0.810 -11.899 1.00 0.00 N ATOM 32 CA LYS A 3 11.798 0.038 -11.534 1.00 0.00 C ATOM 33 C LYS A 3 12.647 0.845 -10.551 1.00 0.00 C ATOM 34 O LYS A 3 13.217 1.873 -10.914 1.00 0.00 O ATOM 35 CB LYS A 3 12.559 -0.401 -12.786 1.00 0.00 C ATOM 36 CG LYS A 3 13.194 0.799 -13.492 1.00 0.00 C ATOM 37 CD LYS A 3 14.683 0.904 -13.160 1.00 0.00 C ATOM 38 CE LYS A 3 15.536 0.812 -14.427 1.00 0.00 C ATOM 39 NZ LYS A 3 16.886 1.366 -14.185 1.00 0.00 N ATOM 0 H LYS A 3 10.419 0.834 -12.899 1.00 0.00 H new ATOM 0 HA LYS A 3 11.508 -0.881 -11.025 1.00 0.00 H new ATOM 0 HB2 LYS A 3 13.333 -1.118 -12.512 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.879 -0.911 -13.469 1.00 0.00 H new ATOM 0 HG2 LYS A 3 13.064 0.702 -14.570 1.00 0.00 H new ATOM 0 HG3 LYS A 3 12.685 1.714 -13.190 1.00 0.00 H new ATOM 0 HD2 LYS A 3 14.880 1.848 -12.653 1.00 0.00 H new ATOM 0 HD3 LYS A 3 14.962 0.107 -12.471 1.00 0.00 H new ATOM 0 HE2 LYS A 3 15.615 -0.228 -14.744 1.00 0.00 H new ATOM 0 HE3 LYS A 3 15.053 1.357 -15.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 17.451 1.296 -15.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 16.806 2.364 -13.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 17.351 0.828 -13.426 1.00 0.00 H new ATOM 53 N GLY A 4 12.704 0.349 -9.323 1.00 0.00 N ATOM 54 CA GLY A 4 13.475 1.011 -8.284 1.00 0.00 C ATOM 55 C GLY A 4 12.914 0.690 -6.897 1.00 0.00 C ATOM 56 O GLY A 4 12.059 1.413 -6.387 1.00 0.00 O ATOM 0 H GLY A 4 12.229 -0.503 -9.025 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.516 0.694 -8.341 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.460 2.089 -8.446 1.00 0.00 H new ATOM 60 N PHE A 5 13.417 -0.394 -6.326 1.00 0.00 N ATOM 61 CA PHE A 5 12.977 -0.819 -5.008 1.00 0.00 C ATOM 62 C PHE A 5 11.467 -1.062 -4.987 1.00 0.00 C ATOM 63 O PHE A 5 10.682 -0.125 -5.136 1.00 0.00 O ATOM 64 CB PHE A 5 13.314 0.314 -4.037 1.00 0.00 C ATOM 65 CG PHE A 5 14.420 -0.030 -3.038 1.00 0.00 C ATOM 66 CD1 PHE A 5 15.724 0.168 -3.372 1.00 0.00 C ATOM 67 CD2 PHE A 5 14.101 -0.536 -1.817 1.00 0.00 C ATOM 68 CE1 PHE A 5 16.751 -0.152 -2.445 1.00 0.00 C ATOM 69 CE2 PHE A 5 15.127 -0.856 -0.890 1.00 0.00 C ATOM 70 CZ PHE A 5 16.431 -0.657 -1.224 1.00 0.00 C ATOM 0 H PHE A 5 14.126 -0.991 -6.752 1.00 0.00 H new ATOM 0 HA PHE A 5 13.471 -1.751 -4.732 1.00 0.00 H new ATOM 0 HB2 PHE A 5 13.616 1.191 -4.609 1.00 0.00 H new ATOM 0 HB3 PHE A 5 12.414 0.587 -3.487 1.00 0.00 H new ATOM 0 HD1 PHE A 5 15.978 0.569 -4.342 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.066 -0.695 -1.552 1.00 0.00 H new ATOM 0 HE1 PHE A 5 17.786 0.006 -2.710 1.00 0.00 H new ATOM 0 HE2 PHE A 5 14.873 -1.257 0.080 1.00 0.00 H new ATOM 0 HZ PHE A 5 17.212 -0.900 -0.519 1.00 0.00 H new ATOM 80 N ARG A 6 11.105 -2.322 -4.800 1.00 0.00 N ATOM 81 CA ARG A 6 9.701 -2.699 -4.757 1.00 0.00 C ATOM 82 C ARG A 6 9.071 -2.249 -3.438 1.00 0.00 C ATOM 83 O ARG A 6 7.854 -2.098 -3.347 1.00 0.00 O ATOM 84 CB ARG A 6 9.533 -4.213 -4.905 1.00 0.00 C ATOM 85 CG ARG A 6 10.231 -4.956 -3.764 1.00 0.00 C ATOM 86 CD ARG A 6 9.980 -6.462 -3.856 1.00 0.00 C ATOM 87 NE ARG A 6 8.703 -6.804 -3.190 1.00 0.00 N ATOM 88 CZ ARG A 6 8.239 -8.063 -3.043 1.00 0.00 C ATOM 89 NH1 ARG A 6 8.946 -9.113 -3.516 1.00 0.00 N ATOM 90 NH2 ARG A 6 7.085 -8.254 -2.432 1.00 0.00 N ATOM 0 H ARG A 6 11.758 -3.095 -4.676 1.00 0.00 H new ATOM 0 HA ARG A 6 9.199 -2.206 -5.590 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.473 -4.466 -4.913 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.946 -4.537 -5.861 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.303 -4.760 -3.799 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.869 -4.581 -2.806 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.949 -6.771 -4.901 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.801 -7.005 -3.388 1.00 0.00 H new ATOM 0 HE ARG A 6 8.138 -6.040 -2.819 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.837 -8.957 -3.988 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.589 -10.062 -3.401 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.557 -7.456 -2.079 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.721 -9.199 -2.313 1.00 0.00 H new ATOM 103 N LEU A 7 9.928 -2.048 -2.447 1.00 0.00 N ATOM 104 CA LEU A 7 9.471 -1.619 -1.137 1.00 0.00 C ATOM 105 C LEU A 7 8.668 -0.325 -1.280 1.00 0.00 C ATOM 106 O LEU A 7 7.525 -0.245 -0.830 1.00 0.00 O ATOM 107 CB LEU A 7 10.649 -1.506 -0.168 1.00 0.00 C ATOM 108 CG LEU A 7 10.342 -1.810 1.300 1.00 0.00 C ATOM 109 CD1 LEU A 7 11.451 -2.659 1.928 1.00 0.00 C ATOM 110 CD2 LEU A 7 10.091 -0.523 2.086 1.00 0.00 C ATOM 0 H LEU A 7 10.937 -2.175 -2.526 1.00 0.00 H new ATOM 0 HA LEU A 7 8.803 -2.364 -0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.435 -2.184 -0.502 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.051 -0.495 -0.233 1.00 0.00 H new ATOM 0 HG LEU A 7 9.424 -2.397 1.342 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.208 -2.861 2.971 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.538 -3.601 1.387 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.397 -2.120 1.873 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.875 -0.768 3.126 1.00 0.00 H new ATOM 0 HD22 LEU A 7 10.977 0.111 2.039 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.242 0.007 1.655 1.00 0.00 H new ATOM 122 N VAL A 8 9.295 0.657 -1.911 1.00 0.00 N ATOM 123 CA VAL A 8 8.654 1.944 -2.121 1.00 0.00 C ATOM 124 C VAL A 8 7.326 1.734 -2.852 1.00 0.00 C ATOM 125 O VAL A 8 6.411 2.545 -2.729 1.00 0.00 O ATOM 126 CB VAL A 8 9.602 2.887 -2.863 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.928 4.233 -3.144 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.905 3.079 -2.085 1.00 0.00 C ATOM 0 H VAL A 8 10.242 0.587 -2.284 1.00 0.00 H new ATOM 0 HA VAL A 8 8.428 2.418 -1.166 1.00 0.00 H new ATOM 0 HB VAL A 8 9.848 2.429 -3.821 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.624 4.885 -3.672 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.041 4.075 -3.758 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.639 4.699 -2.202 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.561 3.754 -2.635 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.685 3.505 -1.106 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.399 2.116 -1.959 1.00 0.00 H new ATOM 138 N LEU A 9 7.264 0.639 -3.596 1.00 0.00 N ATOM 139 CA LEU A 9 6.064 0.312 -4.348 1.00 0.00 C ATOM 140 C LEU A 9 5.018 -0.275 -3.398 1.00 0.00 C ATOM 141 O LEU A 9 3.818 -0.153 -3.639 1.00 0.00 O ATOM 142 CB LEU A 9 6.403 -0.599 -5.529 1.00 0.00 C ATOM 143 CG LEU A 9 6.621 0.099 -6.873 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.577 -0.703 -7.759 1.00 0.00 C ATOM 145 CD2 LEU A 9 5.288 0.373 -7.571 1.00 0.00 C ATOM 0 H LEU A 9 8.025 -0.033 -3.694 1.00 0.00 H new ATOM 0 HA LEU A 9 5.630 1.212 -4.785 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.305 -1.160 -5.283 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.598 -1.325 -5.645 1.00 0.00 H new ATOM 0 HG LEU A 9 7.090 1.064 -6.684 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.715 -0.185 -8.708 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.540 -0.804 -7.258 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.159 -1.692 -7.943 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.472 0.870 -8.524 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.769 -0.569 -7.747 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.672 1.014 -6.940 1.00 0.00 H new ATOM 157 N PHE A 10 5.511 -0.900 -2.339 1.00 0.00 N ATOM 158 CA PHE A 10 4.634 -1.507 -1.353 1.00 0.00 C ATOM 159 C PHE A 10 4.099 -0.458 -0.375 1.00 0.00 C ATOM 160 O PHE A 10 3.073 -0.669 0.268 1.00 0.00 O ATOM 161 CB PHE A 10 5.469 -2.528 -0.579 1.00 0.00 C ATOM 162 CG PHE A 10 5.292 -3.970 -1.060 1.00 0.00 C ATOM 163 CD1 PHE A 10 5.769 -4.343 -2.278 1.00 0.00 C ATOM 164 CD2 PHE A 10 4.658 -4.877 -0.271 1.00 0.00 C ATOM 165 CE1 PHE A 10 5.605 -5.681 -2.725 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.494 -6.215 -0.718 1.00 0.00 C ATOM 167 CZ PHE A 10 4.970 -6.589 -1.936 1.00 0.00 C ATOM 0 H PHE A 10 6.507 -0.999 -2.142 1.00 0.00 H new ATOM 0 HA PHE A 10 3.782 -1.971 -1.850 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.522 -2.256 -0.658 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.204 -2.473 0.477 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.272 -3.622 -2.905 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.279 -4.580 0.696 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.985 -5.978 -3.692 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.991 -6.936 -0.090 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.844 -7.606 -2.276 1.00 0.00 H new ATOM 177 N VAL A 11 4.821 0.650 -0.294 1.00 0.00 N ATOM 178 CA VAL A 11 4.433 1.733 0.595 1.00 0.00 C ATOM 179 C VAL A 11 3.224 2.462 0.005 1.00 0.00 C ATOM 180 O VAL A 11 2.307 2.842 0.732 1.00 0.00 O ATOM 181 CB VAL A 11 5.625 2.658 0.845 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.211 3.873 1.679 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.776 1.902 1.512 1.00 0.00 C ATOM 0 H VAL A 11 5.672 0.822 -0.829 1.00 0.00 H new ATOM 0 HA VAL A 11 4.134 1.341 1.567 1.00 0.00 H new ATOM 0 HB VAL A 11 5.977 3.019 -0.121 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.077 4.514 1.842 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.440 4.432 1.149 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.821 3.539 2.640 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.611 2.583 1.678 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.441 1.498 2.467 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.098 1.085 0.866 1.00 0.00 H new ATOM 193 N LYS A 12 3.261 2.636 -1.308 1.00 0.00 N ATOM 194 CA LYS A 12 2.179 3.312 -2.005 1.00 0.00 C ATOM 195 C LYS A 12 0.916 2.453 -1.934 1.00 0.00 C ATOM 196 O LYS A 12 -0.191 2.978 -1.822 1.00 0.00 O ATOM 197 CB LYS A 12 2.601 3.669 -3.432 1.00 0.00 C ATOM 198 CG LYS A 12 1.651 4.702 -4.042 1.00 0.00 C ATOM 199 CD LYS A 12 1.911 6.094 -3.466 1.00 0.00 C ATOM 200 CE LYS A 12 0.674 6.984 -3.601 1.00 0.00 C ATOM 201 NZ LYS A 12 0.992 8.378 -3.219 1.00 0.00 N ATOM 0 H LYS A 12 4.023 2.321 -1.908 1.00 0.00 H new ATOM 0 HA LYS A 12 1.947 4.260 -1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.617 4.063 -3.427 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.611 2.770 -4.048 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.778 4.723 -5.124 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.619 4.411 -3.848 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.190 6.010 -2.416 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.753 6.554 -3.984 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.310 6.957 -4.628 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.127 6.601 -2.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.141 8.968 -3.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.318 8.402 -2.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.741 8.746 -3.840 1.00 0.00 H new ATOM 215 N ARG A 13 1.123 1.146 -2.003 1.00 0.00 N ATOM 216 CA ARG A 13 0.014 0.209 -1.947 1.00 0.00 C ATOM 217 C ARG A 13 -0.388 -0.053 -0.495 1.00 0.00 C ATOM 218 O ARG A 13 -1.368 -0.750 -0.234 1.00 0.00 O ATOM 219 CB ARG A 13 0.381 -1.118 -2.615 1.00 0.00 C ATOM 220 CG ARG A 13 0.712 -0.915 -4.095 1.00 0.00 C ATOM 221 CD ARG A 13 -0.260 0.074 -4.742 1.00 0.00 C ATOM 222 NE ARG A 13 -0.330 -0.166 -6.200 1.00 0.00 N ATOM 223 CZ ARG A 13 -1.286 0.342 -7.006 1.00 0.00 C ATOM 224 NH1 ARG A 13 -2.263 1.125 -6.501 1.00 0.00 N ATOM 225 NH2 ARG A 13 -1.253 0.062 -8.296 1.00 0.00 N ATOM 0 H ARG A 13 2.042 0.714 -2.097 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.824 0.654 -2.484 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.236 -1.561 -2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.447 -1.820 -2.517 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.733 -0.546 -4.196 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.665 -1.871 -4.617 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.250 -0.034 -4.299 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.066 1.096 -4.549 1.00 0.00 H new ATOM 0 HE ARG A 13 0.390 -0.752 -6.623 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.282 1.337 -5.503 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.982 1.505 -7.117 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.512 -0.531 -8.670 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.968 0.438 -8.918 1.00 0.00 H new ATOM 238 N TYR A 14 0.388 0.519 0.413 1.00 0.00 N ATOM 239 CA TYR A 14 0.125 0.357 1.833 1.00 0.00 C ATOM 240 C TYR A 14 -0.804 1.458 2.347 1.00 0.00 C ATOM 241 O TYR A 14 -1.578 1.237 3.277 1.00 0.00 O ATOM 242 CB TYR A 14 1.481 0.484 2.530 1.00 0.00 C ATOM 243 CG TYR A 14 1.470 1.409 3.748 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.562 1.202 4.765 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.370 2.453 3.830 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.551 2.073 5.911 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.361 3.324 4.976 1.00 0.00 C ATOM 248 CZ TYR A 14 1.452 3.091 5.961 1.00 0.00 C ATOM 249 OH TYR A 14 1.442 3.914 7.043 1.00 0.00 O ATOM 0 H TYR A 14 1.200 1.096 0.193 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.357 -0.601 2.027 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.812 -0.507 2.842 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.214 0.854 1.813 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.142 0.385 4.702 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.081 2.616 3.034 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.156 1.922 6.713 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.060 4.144 5.052 1.00 0.00 H new ATOM 0 HH TYR A 14 2.140 4.594 6.943 1.00 0.00 H new ATOM 259 N VAL A 15 -0.697 2.620 1.720 1.00 0.00 N ATOM 260 CA VAL A 15 -1.519 3.756 2.103 1.00 0.00 C ATOM 261 C VAL A 15 -2.816 3.737 1.293 1.00 0.00 C ATOM 262 O VAL A 15 -3.811 4.340 1.694 1.00 0.00 O ATOM 263 CB VAL A 15 -0.728 5.054 1.935 1.00 0.00 C ATOM 264 CG1 VAL A 15 -1.246 6.140 2.880 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.769 4.815 2.142 1.00 0.00 C ATOM 0 H VAL A 15 -0.054 2.800 0.949 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.793 3.692 3.156 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.873 5.404 0.913 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.666 7.052 2.739 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.295 6.341 2.663 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.147 5.802 3.912 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.308 5.754 2.017 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.940 4.429 3.147 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.127 4.091 1.410 1.00 0.00 H new ATOM 275 N ARG A 16 -2.765 3.039 0.169 1.00 0.00 N ATOM 276 CA ARG A 16 -3.924 2.933 -0.701 1.00 0.00 C ATOM 277 C ARG A 16 -4.843 1.806 -0.226 1.00 0.00 C ATOM 278 O ARG A 16 -6.037 1.807 -0.525 1.00 0.00 O ATOM 279 CB ARG A 16 -3.505 2.665 -2.148 1.00 0.00 C ATOM 280 CG ARG A 16 -3.816 3.869 -3.040 1.00 0.00 C ATOM 281 CD ARG A 16 -3.085 3.760 -4.381 1.00 0.00 C ATOM 282 NE ARG A 16 -4.062 3.564 -5.474 1.00 0.00 N ATOM 283 CZ ARG A 16 -4.774 4.560 -6.042 1.00 0.00 C ATOM 284 NH1 ARG A 16 -4.624 5.834 -5.623 1.00 0.00 N ATOM 285 NH2 ARG A 16 -5.620 4.269 -7.013 1.00 0.00 N ATOM 0 H ARG A 16 -1.938 2.540 -0.160 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.457 3.883 -0.660 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.438 2.445 -2.187 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.026 1.785 -2.524 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.891 3.932 -3.211 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.520 4.788 -2.534 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.501 4.663 -4.561 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.383 2.926 -4.355 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.207 2.616 -5.821 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.969 6.050 -4.872 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.166 6.581 -6.058 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.728 3.303 -7.323 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.166 5.010 -7.453 1.00 0.00 H new ATOM 298 N LYS A 17 -4.253 0.872 0.504 1.00 0.00 N ATOM 299 CA LYS A 17 -5.003 -0.259 1.023 1.00 0.00 C ATOM 300 C LYS A 17 -5.579 0.102 2.393 1.00 0.00 C ATOM 301 O LYS A 17 -6.564 -0.490 2.832 1.00 0.00 O ATOM 302 CB LYS A 17 -4.135 -1.519 1.033 1.00 0.00 C ATOM 303 CG LYS A 17 -4.989 -2.775 0.855 1.00 0.00 C ATOM 304 CD LYS A 17 -5.026 -3.210 -0.612 1.00 0.00 C ATOM 305 CE LYS A 17 -6.227 -4.116 -0.885 1.00 0.00 C ATOM 306 NZ LYS A 17 -7.429 -3.306 -1.191 1.00 0.00 N ATOM 0 H LYS A 17 -3.263 0.875 0.749 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.847 -0.487 0.372 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.396 -1.462 0.234 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.586 -1.579 1.972 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.587 -3.582 1.467 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.003 -2.583 1.207 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.076 -2.331 -1.254 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.105 -3.736 -0.862 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.006 -4.780 -1.721 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.418 -4.748 -0.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.235 -3.937 -1.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.648 -2.690 -0.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.249 -2.722 -2.032 1.00 0.00 H new ATOM 320 N MET A 18 -4.942 1.073 3.031 1.00 0.00 N ATOM 321 CA MET A 18 -5.379 1.520 4.342 1.00 0.00 C ATOM 322 C MET A 18 -6.563 2.482 4.227 1.00 0.00 C ATOM 323 O MET A 18 -7.409 2.540 5.118 1.00 0.00 O ATOM 324 CB MET A 18 -4.219 2.220 5.055 1.00 0.00 C ATOM 325 CG MET A 18 -4.372 2.121 6.575 1.00 0.00 C ATOM 326 SD MET A 18 -3.711 0.568 7.155 1.00 0.00 S ATOM 327 CE MET A 18 -4.578 0.423 8.709 1.00 0.00 C ATOM 0 H MET A 18 -4.126 1.563 2.664 1.00 0.00 H new ATOM 0 HA MET A 18 -5.697 0.649 4.915 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.275 1.769 4.750 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.183 3.268 4.757 1.00 0.00 H new ATOM 0 HG2 MET A 18 -3.852 2.949 7.056 1.00 0.00 H new ATOM 0 HG3 MET A 18 -5.424 2.203 6.849 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.280 -0.500 9.207 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.331 1.274 9.344 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.652 0.406 8.526 1.00 0.00 H new ATOM 337 N ARG A 19 -6.585 3.213 3.122 1.00 0.00 N ATOM 338 CA ARG A 19 -7.652 4.169 2.879 1.00 0.00 C ATOM 339 C ARG A 19 -8.904 3.450 2.372 1.00 0.00 C ATOM 340 O ARG A 19 -10.001 3.677 2.878 1.00 0.00 O ATOM 341 CB ARG A 19 -7.224 5.221 1.853 1.00 0.00 C ATOM 342 CG ARG A 19 -7.277 6.626 2.455 1.00 0.00 C ATOM 343 CD ARG A 19 -6.030 6.910 3.296 1.00 0.00 C ATOM 344 NE ARG A 19 -6.031 8.320 3.743 1.00 0.00 N ATOM 345 CZ ARG A 19 -6.888 8.825 4.656 1.00 0.00 C ATOM 346 NH1 ARG A 19 -7.821 8.036 5.228 1.00 0.00 N ATOM 347 NH2 ARG A 19 -6.798 10.102 4.980 1.00 0.00 N ATOM 0 H ARG A 19 -5.881 3.162 2.385 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.873 4.667 3.823 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.212 5.007 1.508 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.876 5.170 0.981 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.358 7.364 1.657 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.168 6.727 3.074 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.005 6.246 4.160 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.133 6.706 2.711 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.341 8.951 3.336 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.882 7.051 4.972 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.465 8.425 5.917 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.089 10.690 4.542 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.437 10.500 5.668 1.00 0.00 H new ATOM 360 N LYS A 20 -8.696 2.598 1.378 1.00 0.00 N ATOM 361 CA LYS A 20 -9.795 1.846 0.798 1.00 0.00 C ATOM 362 C LYS A 20 -10.692 2.794 0.000 1.00 0.00 C ATOM 363 O LYS A 20 -11.492 3.529 0.576 1.00 0.00 O ATOM 364 CB LYS A 20 -10.538 1.060 1.880 1.00 0.00 C ATOM 365 CG LYS A 20 -11.530 0.075 1.259 1.00 0.00 C ATOM 366 CD LYS A 20 -12.963 0.391 1.694 1.00 0.00 C ATOM 367 CE LYS A 20 -13.747 1.052 0.557 1.00 0.00 C ATOM 368 NZ LYS A 20 -15.022 0.340 0.325 1.00 0.00 N ATOM 0 H LYS A 20 -7.784 2.412 0.961 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.418 1.100 0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.822 0.519 2.498 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -11.068 1.750 2.536 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.458 0.118 0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.272 -0.942 1.555 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.465 -0.527 2.001 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.947 1.051 2.561 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.946 2.095 0.803 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.150 1.048 -0.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.541 0.801 -0.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.826 -0.649 0.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.597 0.366 1.191 1.00 0.00 H new ATOM 382 N LEU A 21 -10.530 2.747 -1.314 1.00 0.00 N ATOM 383 CA LEU A 21 -11.316 3.592 -2.196 1.00 0.00 C ATOM 384 C LEU A 21 -12.792 3.208 -2.082 1.00 0.00 C ATOM 385 O LEU A 21 -13.173 2.086 -2.413 1.00 0.00 O ATOM 386 CB LEU A 21 -10.773 3.527 -3.625 1.00 0.00 C ATOM 387 CG LEU A 21 -10.959 2.196 -4.354 1.00 0.00 C ATOM 388 CD1 LEU A 21 -11.970 2.332 -5.494 1.00 0.00 C ATOM 389 CD2 LEU A 21 -9.618 1.644 -4.841 1.00 0.00 C ATOM 0 H LEU A 21 -9.865 2.136 -1.789 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.234 4.636 -1.895 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.255 4.310 -4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.708 3.758 -3.598 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.366 1.474 -3.646 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -12.084 1.371 -5.996 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.933 2.647 -5.091 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.615 3.075 -6.208 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.780 0.697 -5.356 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.159 2.356 -5.527 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.959 1.485 -3.988 1.00 0.00 H new ATOM 401 N LYS A 22 -13.584 4.162 -1.614 1.00 0.00 N ATOM 402 CA LYS A 22 -15.010 3.938 -1.452 1.00 0.00 C ATOM 403 C LYS A 22 -15.720 4.216 -2.778 1.00 0.00 C ATOM 404 O LYS A 22 -16.004 5.368 -3.104 1.00 0.00 O ATOM 405 CB LYS A 22 -15.552 4.758 -0.280 1.00 0.00 C ATOM 406 CG LYS A 22 -16.822 4.125 0.292 1.00 0.00 C ATOM 407 CD LYS A 22 -18.070 4.668 -0.410 1.00 0.00 C ATOM 408 CE LYS A 22 -18.415 6.070 0.096 1.00 0.00 C ATOM 409 NZ LYS A 22 -19.226 6.796 -0.908 1.00 0.00 N ATOM 0 H LYS A 22 -13.265 5.092 -1.342 1.00 0.00 H new ATOM 0 HA LYS A 22 -15.205 2.896 -1.198 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -14.794 4.829 0.500 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -15.765 5.774 -0.611 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -16.777 3.042 0.176 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -16.884 4.328 1.361 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -17.903 4.697 -1.487 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -18.911 3.997 -0.236 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -18.964 6.000 1.035 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -17.500 6.624 0.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -19.452 7.746 -0.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -18.688 6.879 -1.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -20.108 6.274 -1.085 1.00 0.00 H new ATOM 423 N LEU A 23 -15.986 3.143 -3.508 1.00 0.00 N ATOM 424 CA LEU A 23 -16.657 3.259 -4.791 1.00 0.00 C ATOM 425 C LEU A 23 -15.777 4.062 -5.751 1.00 0.00 C ATOM 426 O LEU A 23 -16.005 4.056 -6.960 1.00 0.00 O ATOM 427 CB LEU A 23 -18.061 3.839 -4.612 1.00 0.00 C ATOM 428 CG LEU A 23 -19.188 2.822 -4.419 1.00 0.00 C ATOM 429 CD1 LEU A 23 -19.909 3.048 -3.089 1.00 0.00 C ATOM 430 CD2 LEU A 23 -20.153 2.841 -5.605 1.00 0.00 C ATOM 0 H LEU A 23 -15.749 2.189 -3.235 1.00 0.00 H new ATOM 0 HA LEU A 23 -16.799 2.274 -5.236 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -18.050 4.507 -3.750 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -18.294 4.449 -5.485 1.00 0.00 H new ATOM 0 HG LEU A 23 -18.746 1.826 -4.380 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -20.705 2.312 -2.977 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -19.200 2.943 -2.268 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -20.337 4.050 -3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -20.944 2.109 -5.442 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -20.592 3.834 -5.701 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -19.612 2.593 -6.518 1.00 0.00 H new TER 442 LEU A 23