USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 251 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 7 GLN : amide:sc= 0 X(o=0,f=-0.088) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 21:sc= 0.00147 USER MOD Single : A 27 ASN : amide:sc= -0.036 X(o=-0.036,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= -1.66 USER MOD Single : A 32 ASN : amide:sc= -1.33 K(o=-1.3,f=-2.8!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 MET CE :methyl -157:sc= -1.18 (180deg=-2.74!) USER MOD Single : A 41 LYS NZ :NH3+ -168:sc= -0.125 (180deg=-0.474) USER MOD ----------------------------------------------------------------- ATOM 11 N LEU A 6 4.295 -5.052 -2.885 1.00 0.58 N ATOM 12 CA LEU A 6 3.213 -4.971 -3.858 1.00 0.44 C ATOM 13 C LEU A 6 2.106 -5.991 -3.578 1.00 0.32 C ATOM 14 O LEU A 6 0.935 -5.632 -3.523 1.00 0.36 O ATOM 15 CB LEU A 6 3.757 -5.150 -5.274 1.00 0.48 C ATOM 16 CG LEU A 6 3.418 -4.010 -6.236 1.00 0.58 C ATOM 17 CD1 LEU A 6 1.911 -3.832 -6.339 1.00 1.17 C ATOM 18 CD2 LEU A 6 4.077 -2.713 -5.781 1.00 0.93 C ATOM 0 HA LEU A 6 2.769 -3.980 -3.768 1.00 0.44 H new ATOM 0 HB2 LEU A 6 4.841 -5.254 -5.222 1.00 0.48 H new ATOM 0 HB3 LEU A 6 3.367 -6.082 -5.684 1.00 0.48 H new ATOM 0 HG LEU A 6 3.805 -4.266 -7.223 1.00 0.58 H new ATOM 0 HD11 LEU A 6 1.687 -3.017 -7.027 1.00 1.17 H new ATOM 0 HD12 LEU A 6 1.460 -4.753 -6.708 1.00 1.17 H new ATOM 0 HD13 LEU A 6 1.504 -3.598 -5.355 1.00 1.17 H new ATOM 0 HD21 LEU A 6 3.825 -1.913 -6.477 1.00 0.93 H new ATOM 0 HD22 LEU A 6 3.719 -2.453 -4.785 1.00 0.93 H new ATOM 0 HD23 LEU A 6 5.159 -2.844 -5.755 1.00 0.93 H new ATOM 30 N GLN A 7 2.470 -7.260 -3.419 1.00 0.32 N ATOM 31 CA GLN A 7 1.482 -8.311 -3.156 1.00 0.35 C ATOM 32 C GLN A 7 0.968 -8.280 -1.707 1.00 0.28 C ATOM 33 O GLN A 7 -0.231 -8.404 -1.462 1.00 0.29 O ATOM 34 CB GLN A 7 2.065 -9.694 -3.531 1.00 0.53 C ATOM 35 CG GLN A 7 2.093 -10.734 -2.407 1.00 1.27 C ATOM 36 CD GLN A 7 2.292 -12.146 -2.920 1.00 1.82 C ATOM 37 OE1 GLN A 7 3.065 -12.377 -3.850 1.00 2.21 O ATOM 38 NE2 GLN A 7 1.593 -13.100 -2.315 1.00 2.62 N ATOM 0 H GLN A 7 3.435 -7.588 -3.467 1.00 0.32 H new ATOM 0 HA GLN A 7 0.614 -8.121 -3.787 1.00 0.35 H new ATOM 0 HB2 GLN A 7 1.485 -10.099 -4.360 1.00 0.53 H new ATOM 0 HB3 GLN A 7 3.083 -9.552 -3.894 1.00 0.53 H new ATOM 0 HG2 GLN A 7 2.895 -10.489 -1.711 1.00 1.27 H new ATOM 0 HG3 GLN A 7 1.159 -10.684 -1.848 1.00 1.27 H new ATOM 0 HE21 GLN A 7 0.964 -12.863 -1.548 1.00 2.62 H new ATOM 0 HE22 GLN A 7 1.686 -14.070 -2.617 1.00 2.62 H new ATOM 47 N ASP A 8 1.892 -8.164 -0.755 1.00 0.32 N ATOM 48 CA ASP A 8 1.543 -8.180 0.664 1.00 0.36 C ATOM 49 C ASP A 8 0.482 -7.131 0.991 1.00 0.28 C ATOM 50 O ASP A 8 -0.388 -7.359 1.832 1.00 0.31 O ATOM 51 CB ASP A 8 2.803 -7.981 1.528 1.00 0.50 C ATOM 52 CG ASP A 8 3.228 -6.528 1.664 1.00 0.56 C ATOM 53 OD1 ASP A 8 3.017 -5.757 0.707 1.00 0.82 O ATOM 54 OD2 ASP A 8 3.773 -6.166 2.728 1.00 1.00 O ATOM 0 H ASP A 8 2.889 -8.058 -0.941 1.00 0.32 H new ATOM 0 HA ASP A 8 1.116 -9.156 0.895 1.00 0.36 H new ATOM 0 HB2 ASP A 8 2.620 -8.391 2.521 1.00 0.50 H new ATOM 0 HB3 ASP A 8 3.624 -8.551 1.094 1.00 0.50 H new ATOM 59 N LEU A 9 0.552 -5.986 0.325 1.00 0.23 N ATOM 60 CA LEU A 9 -0.413 -4.916 0.558 1.00 0.20 C ATOM 61 C LEU A 9 -1.835 -5.392 0.260 1.00 0.14 C ATOM 62 O LEU A 9 -2.772 -5.079 0.992 1.00 0.18 O ATOM 63 CB LEU A 9 -0.078 -3.689 -0.299 1.00 0.27 C ATOM 64 CG LEU A 9 -0.486 -3.786 -1.770 1.00 0.25 C ATOM 65 CD1 LEU A 9 -1.937 -3.373 -1.959 1.00 0.30 C ATOM 66 CD2 LEU A 9 0.429 -2.929 -2.633 1.00 0.34 C ATOM 0 H LEU A 9 1.261 -5.773 -0.377 1.00 0.23 H new ATOM 0 HA LEU A 9 -0.355 -4.635 1.609 1.00 0.20 H new ATOM 0 HB2 LEU A 9 -0.564 -2.817 0.139 1.00 0.27 H new ATOM 0 HB3 LEU A 9 0.997 -3.514 -0.248 1.00 0.27 H new ATOM 0 HG LEU A 9 -0.386 -4.825 -2.083 1.00 0.25 H new ATOM 0 HD11 LEU A 9 -2.203 -3.451 -3.013 1.00 0.30 H new ATOM 0 HD12 LEU A 9 -2.581 -4.029 -1.373 1.00 0.30 H new ATOM 0 HD13 LEU A 9 -2.068 -2.343 -1.626 1.00 0.30 H new ATOM 0 HD21 LEU A 9 0.125 -3.009 -3.677 1.00 0.34 H new ATOM 0 HD22 LEU A 9 0.361 -1.889 -2.314 1.00 0.34 H new ATOM 0 HD23 LEU A 9 1.457 -3.274 -2.527 1.00 0.34 H new ATOM 78 N LEU A 10 -1.992 -6.150 -0.819 1.00 0.14 N ATOM 79 CA LEU A 10 -3.303 -6.658 -1.210 1.00 0.20 C ATOM 80 C LEU A 10 -3.877 -7.594 -0.150 1.00 0.22 C ATOM 81 O LEU A 10 -5.047 -7.487 0.218 1.00 0.26 O ATOM 82 CB LEU A 10 -3.209 -7.387 -2.554 1.00 0.28 C ATOM 83 CG LEU A 10 -3.173 -6.480 -3.786 1.00 0.39 C ATOM 84 CD1 LEU A 10 -3.135 -7.311 -5.059 1.00 1.12 C ATOM 85 CD2 LEU A 10 -4.372 -5.542 -3.795 1.00 1.06 C ATOM 0 H LEU A 10 -1.230 -6.426 -1.438 1.00 0.14 H new ATOM 0 HA LEU A 10 -3.975 -5.805 -1.308 1.00 0.20 H new ATOM 0 HB2 LEU A 10 -2.312 -8.006 -2.552 1.00 0.28 H new ATOM 0 HB3 LEU A 10 -4.061 -8.061 -2.644 1.00 0.28 H new ATOM 0 HG LEU A 10 -2.266 -5.877 -3.742 1.00 0.39 H new ATOM 0 HD11 LEU A 10 -3.110 -6.649 -5.925 1.00 1.12 H new ATOM 0 HD12 LEU A 10 -2.245 -7.940 -5.057 1.00 1.12 H new ATOM 0 HD13 LEU A 10 -4.023 -7.940 -5.109 1.00 1.12 H new ATOM 0 HD21 LEU A 10 -4.329 -4.905 -4.678 1.00 1.06 H new ATOM 0 HD22 LEU A 10 -5.292 -6.127 -3.814 1.00 1.06 H new ATOM 0 HD23 LEU A 10 -4.355 -4.921 -2.899 1.00 1.06 H new ATOM 97 N ARG A 11 -3.053 -8.521 0.328 1.00 0.25 N ATOM 98 CA ARG A 11 -3.485 -9.487 1.333 1.00 0.33 C ATOM 99 C ARG A 11 -3.736 -8.831 2.691 1.00 0.32 C ATOM 100 O ARG A 11 -4.655 -9.221 3.411 1.00 0.40 O ATOM 101 CB ARG A 11 -2.444 -10.599 1.477 1.00 0.41 C ATOM 102 CG ARG A 11 -2.516 -11.644 0.375 1.00 1.44 C ATOM 103 CD ARG A 11 -2.440 -11.005 -1.002 1.00 1.98 C ATOM 104 NE ARG A 11 -2.516 -11.999 -2.069 1.00 2.82 N ATOM 105 CZ ARG A 11 -3.641 -12.612 -2.424 1.00 3.50 C ATOM 106 NH1 ARG A 11 -4.780 -12.319 -1.811 1.00 3.77 N ATOM 107 NH2 ARG A 11 -3.626 -13.515 -3.395 1.00 4.28 N ATOM 0 H ARG A 11 -2.081 -8.624 0.035 1.00 0.25 H new ATOM 0 HA ARG A 11 -4.430 -9.911 0.991 1.00 0.33 H new ATOM 0 HB2 ARG A 11 -1.448 -10.155 1.481 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -2.579 -11.089 2.441 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -1.699 -12.356 0.493 1.00 1.44 H new ATOM 0 HG3 ARG A 11 -3.445 -12.207 0.466 1.00 1.44 H new ATOM 0 HD2 ARG A 11 -3.254 -10.288 -1.115 1.00 1.98 H new ATOM 0 HD3 ARG A 11 -1.508 -10.446 -1.092 1.00 1.98 H new ATOM 0 HE ARG A 11 -1.659 -12.236 -2.569 1.00 2.82 H new ATOM 0 HH11 ARG A 11 -4.794 -11.622 -1.066 1.00 3.77 H new ATOM 0 HH12 ARG A 11 -5.642 -12.790 -2.085 1.00 3.77 H new ATOM 0 HH21 ARG A 11 -2.751 -13.739 -3.869 1.00 4.28 H new ATOM 0 HH22 ARG A 11 -4.489 -13.985 -3.667 1.00 4.28 H new ATOM 121 N THR A 12 -2.911 -7.850 3.050 1.00 0.26 N ATOM 122 CA THR A 12 -3.057 -7.176 4.338 1.00 0.29 C ATOM 123 C THR A 12 -4.200 -6.171 4.340 1.00 0.24 C ATOM 124 O THR A 12 -5.005 -6.136 5.269 1.00 0.28 O ATOM 125 CB THR A 12 -1.762 -6.443 4.741 1.00 0.34 C ATOM 126 OG1 THR A 12 -1.882 -5.933 6.075 1.00 0.41 O ATOM 127 CG2 THR A 12 -1.471 -5.297 3.783 1.00 0.30 C ATOM 0 H THR A 12 -2.142 -7.507 2.474 1.00 0.26 H new ATOM 0 HA THR A 12 -3.277 -7.963 5.060 1.00 0.29 H new ATOM 0 HB THR A 12 -0.938 -7.155 4.696 1.00 0.34 H new ATOM 0 HG1 THR A 12 -1.055 -5.470 6.324 1.00 0.41 H new ATOM 0 HG21 THR A 12 -0.553 -4.794 4.086 1.00 0.30 H new ATOM 0 HG22 THR A 12 -1.354 -5.688 2.772 1.00 0.30 H new ATOM 0 HG23 THR A 12 -2.298 -4.587 3.803 1.00 0.30 H new ATOM 135 N LEU A 13 -4.262 -5.348 3.306 1.00 0.17 N ATOM 136 CA LEU A 13 -5.301 -4.340 3.207 1.00 0.17 C ATOM 137 C LEU A 13 -6.643 -4.975 2.868 1.00 0.22 C ATOM 138 O LEU A 13 -7.657 -4.642 3.475 1.00 0.24 O ATOM 139 CB LEU A 13 -4.906 -3.304 2.159 1.00 0.18 C ATOM 140 CG LEU A 13 -3.805 -2.336 2.606 1.00 0.21 C ATOM 141 CD1 LEU A 13 -2.532 -2.565 1.814 1.00 0.32 C ATOM 142 CD2 LEU A 13 -4.256 -0.892 2.464 1.00 0.24 C ATOM 0 H LEU A 13 -3.606 -5.359 2.525 1.00 0.17 H new ATOM 0 HA LEU A 13 -5.408 -3.844 4.172 1.00 0.17 H new ATOM 0 HB2 LEU A 13 -4.573 -3.823 1.260 1.00 0.18 H new ATOM 0 HB3 LEU A 13 -5.790 -2.728 1.885 1.00 0.18 H new ATOM 0 HG LEU A 13 -3.601 -2.531 3.659 1.00 0.21 H new ATOM 0 HD11 LEU A 13 -1.765 -1.867 2.149 1.00 0.32 H new ATOM 0 HD12 LEU A 13 -2.186 -3.587 1.970 1.00 0.32 H new ATOM 0 HD13 LEU A 13 -2.730 -2.406 0.754 1.00 0.32 H new ATOM 0 HD21 LEU A 13 -3.455 -0.227 2.788 1.00 0.24 H new ATOM 0 HD22 LEU A 13 -4.498 -0.687 1.421 1.00 0.24 H new ATOM 0 HD23 LEU A 13 -5.139 -0.724 3.081 1.00 0.24 H new ATOM 154 N LYS A 14 -6.632 -5.904 1.912 1.00 0.27 N ATOM 155 CA LYS A 14 -7.844 -6.601 1.489 1.00 0.37 C ATOM 156 C LYS A 14 -8.973 -5.612 1.211 1.00 0.56 C ATOM 157 O LYS A 14 -9.162 -5.175 0.078 1.00 1.58 O ATOM 158 CB LYS A 14 -8.271 -7.616 2.555 1.00 0.44 C ATOM 159 CG LYS A 14 -7.472 -8.908 2.525 1.00 0.66 C ATOM 160 CD LYS A 14 -8.041 -9.893 1.516 1.00 1.50 C ATOM 161 CE LYS A 14 -7.533 -11.304 1.763 1.00 1.77 C ATOM 162 NZ LYS A 14 -8.487 -12.335 1.268 1.00 2.37 N ATOM 0 H LYS A 14 -5.790 -6.192 1.414 1.00 0.27 H new ATOM 0 HA LYS A 14 -7.627 -7.134 0.564 1.00 0.37 H new ATOM 0 HB2 LYS A 14 -8.169 -7.160 3.540 1.00 0.44 H new ATOM 0 HB3 LYS A 14 -9.327 -7.849 2.419 1.00 0.44 H new ATOM 0 HG2 LYS A 14 -6.434 -8.689 2.275 1.00 0.66 H new ATOM 0 HG3 LYS A 14 -7.473 -9.360 3.517 1.00 0.66 H new ATOM 0 HD2 LYS A 14 -9.130 -9.883 1.571 1.00 1.50 H new ATOM 0 HD3 LYS A 14 -7.770 -9.579 0.508 1.00 1.50 H new ATOM 0 HE2 LYS A 14 -6.570 -11.434 1.269 1.00 1.77 H new ATOM 0 HE3 LYS A 14 -7.366 -11.447 2.831 1.00 1.77 H new ATOM 0 HZ1 LYS A 14 -8.102 -13.283 1.456 1.00 2.37 H new ATOM 0 HZ2 LYS A 14 -9.398 -12.228 1.757 1.00 2.37 H new ATOM 0 HZ3 LYS A 14 -8.627 -12.215 0.244 1.00 2.37 H new ATOM 176 N SER A 15 -9.706 -5.251 2.257 1.00 0.67 N ATOM 177 CA SER A 15 -10.804 -4.299 2.145 1.00 0.60 C ATOM 178 C SER A 15 -10.847 -3.393 3.372 1.00 0.50 C ATOM 179 O SER A 15 -11.741 -3.511 4.210 1.00 0.60 O ATOM 180 CB SER A 15 -12.136 -5.036 1.992 1.00 0.75 C ATOM 181 OG SER A 15 -12.382 -5.368 0.636 1.00 1.60 O ATOM 0 H SER A 15 -9.558 -5.607 3.201 1.00 0.67 H new ATOM 0 HA SER A 15 -10.639 -3.685 1.259 1.00 0.60 H new ATOM 0 HB2 SER A 15 -12.125 -5.944 2.596 1.00 0.75 H new ATOM 0 HB3 SER A 15 -12.946 -4.412 2.370 1.00 0.75 H new ATOM 0 HG SER A 15 -11.537 -5.362 0.139 1.00 1.60 H new ATOM 187 N PRO A 16 -9.869 -2.478 3.500 1.00 0.41 N ATOM 188 CA PRO A 16 -9.783 -1.558 4.625 1.00 0.50 C ATOM 189 C PRO A 16 -10.544 -0.258 4.380 1.00 0.68 C ATOM 190 O PRO A 16 -10.218 0.779 4.958 1.00 1.49 O ATOM 191 CB PRO A 16 -8.277 -1.281 4.738 1.00 0.55 C ATOM 192 CG PRO A 16 -7.650 -1.784 3.469 1.00 0.35 C ATOM 193 CD PRO A 16 -8.759 -2.266 2.569 1.00 0.37 C ATOM 0 HA PRO A 16 -10.227 -1.978 5.527 1.00 0.50 H new ATOM 0 HB2 PRO A 16 -8.088 -0.215 4.867 1.00 0.55 H new ATOM 0 HB3 PRO A 16 -7.854 -1.787 5.606 1.00 0.55 H new ATOM 0 HG2 PRO A 16 -7.081 -0.991 2.983 1.00 0.35 H new ATOM 0 HG3 PRO A 16 -6.952 -2.593 3.682 1.00 0.35 H new ATOM 0 HD2 PRO A 16 -9.008 -1.529 1.805 1.00 0.37 H new ATOM 0 HD3 PRO A 16 -8.487 -3.185 2.049 1.00 0.37 H new ATOM 254 N VAL A 25 -6.381 -0.190 -1.297 1.00 0.26 N ATOM 255 CA VAL A 25 -5.126 -0.158 -0.557 1.00 0.18 C ATOM 256 C VAL A 25 -4.682 1.279 -0.304 1.00 0.15 C ATOM 257 O VAL A 25 -4.088 1.587 0.728 1.00 0.18 O ATOM 258 CB VAL A 25 -4.005 -0.942 -1.294 1.00 0.19 C ATOM 259 CG1 VAL A 25 -4.042 -0.639 -2.780 1.00 0.23 C ATOM 260 CG2 VAL A 25 -2.609 -0.649 -0.726 1.00 0.23 C ATOM 0 HA VAL A 25 -5.304 -0.646 0.401 1.00 0.18 H new ATOM 0 HB VAL A 25 -4.199 -2.003 -1.134 1.00 0.19 H new ATOM 0 HG11 VAL A 25 -3.251 -1.195 -3.284 1.00 0.23 H new ATOM 0 HG12 VAL A 25 -5.009 -0.933 -3.187 1.00 0.23 H new ATOM 0 HG13 VAL A 25 -3.892 0.429 -2.937 1.00 0.23 H new ATOM 0 HG21 VAL A 25 -1.864 -1.223 -1.277 1.00 0.23 H new ATOM 0 HG22 VAL A 25 -2.393 0.415 -0.823 1.00 0.23 H new ATOM 0 HG23 VAL A 25 -2.578 -0.931 0.326 1.00 0.23 H new ATOM 270 N LEU A 26 -4.959 2.144 -1.261 1.00 0.15 N ATOM 271 CA LEU A 26 -4.577 3.541 -1.159 1.00 0.15 C ATOM 272 C LEU A 26 -5.186 4.217 0.064 1.00 0.15 C ATOM 273 O LEU A 26 -4.655 5.212 0.556 1.00 0.14 O ATOM 274 CB LEU A 26 -4.968 4.295 -2.428 1.00 0.21 C ATOM 275 CG LEU A 26 -4.059 4.044 -3.633 1.00 0.39 C ATOM 276 CD1 LEU A 26 -4.458 4.934 -4.799 1.00 1.01 C ATOM 277 CD2 LEU A 26 -2.603 4.272 -3.256 1.00 1.02 C ATOM 0 H LEU A 26 -5.450 1.903 -2.122 1.00 0.15 H new ATOM 0 HA LEU A 26 -3.494 3.570 -1.042 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.988 4.020 -2.697 1.00 0.21 H new ATOM 0 HB3 LEU A 26 -4.973 5.363 -2.211 1.00 0.21 H new ATOM 0 HG LEU A 26 -4.175 3.005 -3.943 1.00 0.39 H new ATOM 0 HD11 LEU A 26 -3.800 4.741 -5.646 1.00 1.01 H new ATOM 0 HD12 LEU A 26 -5.488 4.721 -5.084 1.00 1.01 H new ATOM 0 HD13 LEU A 26 -4.372 5.980 -4.504 1.00 1.01 H new ATOM 0 HD21 LEU A 26 -1.970 4.089 -4.124 1.00 1.02 H new ATOM 0 HD22 LEU A 26 -2.471 5.301 -2.920 1.00 1.02 H new ATOM 0 HD23 LEU A 26 -2.324 3.590 -2.453 1.00 1.02 H new ATOM 289 N ASN A 27 -6.310 3.698 0.542 1.00 0.17 N ATOM 290 CA ASN A 27 -6.974 4.298 1.691 1.00 0.19 C ATOM 291 C ASN A 27 -6.023 4.421 2.882 1.00 0.17 C ATOM 292 O ASN A 27 -5.897 5.492 3.467 1.00 0.18 O ATOM 293 CB ASN A 27 -8.204 3.480 2.083 1.00 0.24 C ATOM 294 CG ASN A 27 -9.494 4.145 1.649 1.00 1.17 C ATOM 295 OD1 ASN A 27 -10.252 3.597 0.848 1.00 2.09 O ATOM 296 ND2 ASN A 27 -9.746 5.333 2.180 1.00 1.79 N ATOM 0 H ASN A 27 -6.775 2.875 0.158 1.00 0.17 H new ATOM 0 HA ASN A 27 -7.290 5.301 1.406 1.00 0.19 H new ATOM 0 HB2 ASN A 27 -8.138 2.489 1.633 1.00 0.24 H new ATOM 0 HB3 ASN A 27 -8.215 3.339 3.164 1.00 0.24 H new ATOM 0 HD21 ASN A 27 -10.599 5.833 1.929 1.00 1.79 H new ATOM 0 HD22 ASN A 27 -9.087 5.747 2.840 1.00 1.79 H new ATOM 303 N ILE A 28 -5.331 3.344 3.231 1.00 0.16 N ATOM 304 CA ILE A 28 -4.379 3.409 4.335 1.00 0.17 C ATOM 305 C ILE A 28 -3.147 4.190 3.915 1.00 0.14 C ATOM 306 O ILE A 28 -2.559 4.928 4.702 1.00 0.17 O ATOM 307 CB ILE A 28 -3.981 2.024 4.881 1.00 0.18 C ATOM 308 CG1 ILE A 28 -5.188 1.081 4.850 1.00 0.19 C ATOM 309 CG2 ILE A 28 -3.449 2.168 6.302 1.00 0.23 C ATOM 310 CD1 ILE A 28 -4.953 -0.242 5.548 1.00 0.22 C ATOM 0 H ILE A 28 -5.407 2.433 2.778 1.00 0.16 H new ATOM 0 HA ILE A 28 -4.882 3.925 5.153 1.00 0.17 H new ATOM 0 HB ILE A 28 -3.197 1.599 4.254 1.00 0.18 H new ATOM 0 HG12 ILE A 28 -6.038 1.580 5.315 1.00 0.19 H new ATOM 0 HG13 ILE A 28 -5.460 0.889 3.812 1.00 0.19 H new ATOM 0 HG21 ILE A 28 -3.168 1.187 6.686 1.00 0.23 H new ATOM 0 HG22 ILE A 28 -2.576 2.820 6.299 1.00 0.23 H new ATOM 0 HG23 ILE A 28 -4.222 2.599 6.938 1.00 0.23 H new ATOM 0 HD11 ILE A 28 -5.853 -0.853 5.482 1.00 0.22 H new ATOM 0 HD12 ILE A 28 -4.125 -0.764 5.069 1.00 0.22 H new ATOM 0 HD13 ILE A 28 -4.712 -0.063 6.596 1.00 0.22 H new ATOM 322 N LEU A 29 -2.771 4.017 2.657 1.00 0.12 N ATOM 323 CA LEU A 29 -1.613 4.696 2.094 1.00 0.11 C ATOM 324 C LEU A 29 -1.744 6.207 2.232 1.00 0.12 C ATOM 325 O LEU A 29 -0.776 6.891 2.567 1.00 0.14 O ATOM 326 CB LEU A 29 -1.458 4.314 0.620 1.00 0.14 C ATOM 327 CG LEU A 29 -1.167 2.830 0.314 1.00 0.18 C ATOM 328 CD1 LEU A 29 -0.175 2.721 -0.828 1.00 0.22 C ATOM 329 CD2 LEU A 29 -0.630 2.072 1.526 1.00 0.21 C ATOM 0 H LEU A 29 -3.257 3.406 2.001 1.00 0.12 H new ATOM 0 HA LEU A 29 -0.727 4.382 2.646 1.00 0.11 H new ATOM 0 HB2 LEU A 29 -2.372 4.596 0.098 1.00 0.14 H new ATOM 0 HB3 LEU A 29 -0.652 4.913 0.197 1.00 0.14 H new ATOM 0 HG LEU A 29 -2.117 2.373 0.036 1.00 0.18 H new ATOM 0 HD11 LEU A 29 0.025 1.670 -1.037 1.00 0.22 H new ATOM 0 HD12 LEU A 29 -0.590 3.196 -1.717 1.00 0.22 H new ATOM 0 HD13 LEU A 29 0.754 3.219 -0.551 1.00 0.22 H new ATOM 0 HD21 LEU A 29 -0.443 1.034 1.252 1.00 0.21 H new ATOM 0 HD22 LEU A 29 0.300 2.532 1.860 1.00 0.21 H new ATOM 0 HD23 LEU A 29 -1.363 2.109 2.332 1.00 0.21 H new ATOM 341 N LYS A 30 -2.942 6.733 1.981 1.00 0.14 N ATOM 342 CA LYS A 30 -3.157 8.171 2.095 1.00 0.19 C ATOM 343 C LYS A 30 -2.733 8.654 3.478 1.00 0.19 C ATOM 344 O LYS A 30 -2.390 9.822 3.658 1.00 0.23 O ATOM 345 CB LYS A 30 -4.616 8.544 1.807 1.00 0.23 C ATOM 346 CG LYS A 30 -5.601 8.057 2.853 1.00 0.25 C ATOM 347 CD LYS A 30 -6.436 9.200 3.407 1.00 0.38 C ATOM 348 CE LYS A 30 -7.139 8.803 4.696 1.00 0.94 C ATOM 349 NZ LYS A 30 -8.446 9.500 4.855 1.00 1.37 N ATOM 0 H LYS A 30 -3.763 6.196 1.703 1.00 0.14 H new ATOM 0 HA LYS A 30 -2.542 8.669 1.346 1.00 0.19 H new ATOM 0 HB2 LYS A 30 -4.693 9.628 1.729 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -4.900 8.133 0.838 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.257 7.305 2.414 1.00 0.25 H new ATOM 0 HG3 LYS A 30 -5.060 7.573 3.666 1.00 0.25 H new ATOM 0 HD2 LYS A 30 -5.796 10.063 3.591 1.00 0.38 H new ATOM 0 HD3 LYS A 30 -7.176 9.504 2.666 1.00 0.38 H new ATOM 0 HE2 LYS A 30 -7.299 7.725 4.704 1.00 0.94 H new ATOM 0 HE3 LYS A 30 -6.498 9.037 5.546 1.00 0.94 H new ATOM 0 HZ1 LYS A 30 -8.892 9.202 5.746 1.00 1.37 H new ATOM 0 HZ2 LYS A 30 -8.291 10.528 4.873 1.00 1.37 H new ATOM 0 HZ3 LYS A 30 -9.068 9.257 4.058 1.00 1.37 H new ATOM 363 N SER A 31 -2.719 7.736 4.447 1.00 0.19 N ATOM 364 CA SER A 31 -2.289 8.071 5.796 1.00 0.23 C ATOM 365 C SER A 31 -0.790 8.344 5.777 1.00 0.19 C ATOM 366 O SER A 31 -0.351 9.422 6.176 1.00 0.25 O ATOM 367 CB SER A 31 -2.618 6.936 6.769 1.00 0.29 C ATOM 368 OG SER A 31 -2.260 7.283 8.095 1.00 1.26 O ATOM 0 H SER A 31 -2.999 6.764 4.319 1.00 0.19 H new ATOM 0 HA SER A 31 -2.820 8.960 6.137 1.00 0.23 H new ATOM 0 HB2 SER A 31 -3.684 6.711 6.723 1.00 0.29 H new ATOM 0 HB3 SER A 31 -2.088 6.031 6.471 1.00 0.29 H new ATOM 0 HG SER A 31 -2.481 6.543 8.698 1.00 1.26 H new ATOM 374 N ASN A 32 -0.025 7.357 5.265 1.00 0.18 N ATOM 375 CA ASN A 32 1.446 7.441 5.111 1.00 0.25 C ATOM 376 C ASN A 32 2.283 6.752 6.204 1.00 0.20 C ATOM 377 O ASN A 32 3.460 6.478 5.965 1.00 0.20 O ATOM 378 CB ASN A 32 1.921 8.895 4.975 1.00 0.39 C ATOM 379 CG ASN A 32 3.394 8.991 4.633 1.00 1.28 C ATOM 380 OD1 ASN A 32 4.257 8.731 5.471 1.00 2.23 O ATOM 381 ND2 ASN A 32 3.687 9.367 3.396 1.00 1.61 N ATOM 0 H ASN A 32 -0.413 6.470 4.943 1.00 0.18 H new ATOM 0 HA ASN A 32 1.623 6.881 4.193 1.00 0.25 H new ATOM 0 HB2 ASN A 32 1.338 9.394 4.201 1.00 0.39 H new ATOM 0 HB3 ASN A 32 1.732 9.425 5.908 1.00 0.39 H new ATOM 0 HD21 ASN A 32 4.661 9.451 3.106 1.00 1.61 H new ATOM 0 HD22 ASN A 32 2.938 9.573 2.735 1.00 1.61 H new ATOM 388 N PRO A 33 1.768 6.498 7.422 1.00 0.20 N ATOM 389 CA PRO A 33 2.596 5.899 8.473 1.00 0.21 C ATOM 390 C PRO A 33 2.862 4.391 8.375 1.00 0.17 C ATOM 391 O PRO A 33 4.016 3.965 8.412 1.00 0.21 O ATOM 392 CB PRO A 33 1.796 6.194 9.741 1.00 0.26 C ATOM 393 CG PRO A 33 0.378 6.235 9.286 1.00 0.27 C ATOM 394 CD PRO A 33 0.407 6.802 7.895 1.00 0.25 C ATOM 0 HA PRO A 33 3.601 6.318 8.419 1.00 0.21 H new ATOM 0 HB2 PRO A 33 1.949 5.422 10.495 1.00 0.26 H new ATOM 0 HB3 PRO A 33 2.097 7.141 10.189 1.00 0.26 H new ATOM 0 HG2 PRO A 33 -0.063 5.238 9.292 1.00 0.27 H new ATOM 0 HG3 PRO A 33 -0.227 6.855 9.948 1.00 0.27 H new ATOM 0 HD2 PRO A 33 -0.350 6.342 7.259 1.00 0.25 H new ATOM 0 HD3 PRO A 33 0.214 7.875 7.896 1.00 0.25 H new ATOM 402 N GLN A 34 1.809 3.579 8.323 1.00 0.16 N ATOM 403 CA GLN A 34 2.000 2.118 8.312 1.00 0.19 C ATOM 404 C GLN A 34 2.316 1.500 6.951 1.00 0.18 C ATOM 405 O GLN A 34 3.388 0.930 6.748 1.00 0.22 O ATOM 406 CB GLN A 34 0.754 1.392 8.881 1.00 0.26 C ATOM 407 CG GLN A 34 -0.411 2.300 9.254 1.00 0.25 C ATOM 408 CD GLN A 34 -1.465 1.594 10.088 1.00 0.39 C ATOM 409 OE1 GLN A 34 -1.639 1.890 11.270 1.00 0.87 O ATOM 410 NE2 GLN A 34 -2.177 0.657 9.472 1.00 1.35 N ATOM 0 H GLN A 34 0.838 3.889 8.288 1.00 0.16 H new ATOM 0 HA GLN A 34 2.881 1.974 8.938 1.00 0.19 H new ATOM 0 HB2 GLN A 34 0.408 0.667 8.144 1.00 0.26 H new ATOM 0 HB3 GLN A 34 1.053 0.830 9.765 1.00 0.26 H new ATOM 0 HG2 GLN A 34 -0.033 3.160 9.807 1.00 0.25 H new ATOM 0 HG3 GLN A 34 -0.872 2.684 8.344 1.00 0.25 H new ATOM 0 HE21 GLN A 34 -1.999 0.444 8.491 1.00 1.35 H new ATOM 0 HE22 GLN A 34 -2.902 0.151 9.980 1.00 1.35 H new ATOM 419 N LEU A 35 1.349 1.570 6.048 1.00 0.17 N ATOM 420 CA LEU A 35 1.481 0.971 4.733 1.00 0.20 C ATOM 421 C LEU A 35 2.358 1.742 3.769 1.00 0.17 C ATOM 422 O LEU A 35 3.289 1.191 3.181 1.00 0.20 O ATOM 423 CB LEU A 35 0.093 0.742 4.157 1.00 0.26 C ATOM 424 CG LEU A 35 -0.819 -0.169 5.000 1.00 0.37 C ATOM 425 CD1 LEU A 35 -1.777 -0.915 4.101 1.00 0.83 C ATOM 426 CD2 LEU A 35 -0.021 -1.165 5.842 1.00 0.91 C ATOM 0 H LEU A 35 0.458 2.040 6.207 1.00 0.17 H new ATOM 0 HA LEU A 35 2.003 0.024 4.867 1.00 0.20 H new ATOM 0 HB2 LEU A 35 -0.397 1.708 4.034 1.00 0.26 H new ATOM 0 HB3 LEU A 35 0.196 0.308 3.162 1.00 0.26 H new ATOM 0 HG LEU A 35 -1.374 0.472 5.685 1.00 0.37 H new ATOM 0 HD11 LEU A 35 -2.418 -1.557 4.705 1.00 0.83 H new ATOM 0 HD12 LEU A 35 -2.392 -0.201 3.552 1.00 0.83 H new ATOM 0 HD13 LEU A 35 -1.213 -1.526 3.396 1.00 0.83 H new ATOM 0 HD21 LEU A 35 -0.707 -1.785 6.419 1.00 0.91 H new ATOM 0 HD22 LEU A 35 0.577 -1.798 5.187 1.00 0.91 H new ATOM 0 HD23 LEU A 35 0.636 -0.622 6.521 1.00 0.91 H new ATOM 438 N MET A 36 2.043 3.011 3.585 1.00 0.14 N ATOM 439 CA MET A 36 2.792 3.836 2.662 1.00 0.16 C ATOM 440 C MET A 36 4.237 3.936 3.097 1.00 0.16 C ATOM 441 O MET A 36 5.142 4.030 2.278 1.00 0.21 O ATOM 442 CB MET A 36 2.169 5.227 2.563 1.00 0.20 C ATOM 443 CG MET A 36 1.650 5.570 1.178 1.00 0.48 C ATOM 444 SD MET A 36 2.545 6.938 0.421 1.00 1.10 S ATOM 445 CE MET A 36 2.456 6.487 -1.308 1.00 0.65 C ATOM 0 H MET A 36 1.277 3.489 4.061 1.00 0.14 H new ATOM 0 HA MET A 36 2.758 3.371 1.677 1.00 0.16 H new ATOM 0 HB2 MET A 36 1.348 5.299 3.276 1.00 0.20 H new ATOM 0 HB3 MET A 36 2.912 5.969 2.856 1.00 0.20 H new ATOM 0 HG2 MET A 36 1.727 4.692 0.537 1.00 0.48 H new ATOM 0 HG3 MET A 36 0.592 5.825 1.243 1.00 0.48 H new ATOM 0 HE1 MET A 36 3.269 6.968 -1.852 1.00 0.65 H new ATOM 0 HE2 MET A 36 2.544 5.405 -1.407 1.00 0.65 H new ATOM 0 HE3 MET A 36 1.501 6.813 -1.720 1.00 0.65 H new ATOM 455 N ALA A 37 4.465 3.922 4.393 1.00 0.17 N ATOM 456 CA ALA A 37 5.821 4.011 4.881 1.00 0.23 C ATOM 457 C ALA A 37 6.606 2.733 4.594 1.00 0.23 C ATOM 458 O ALA A 37 7.703 2.780 4.038 1.00 0.26 O ATOM 459 CB ALA A 37 5.823 4.307 6.372 1.00 0.28 C ATOM 0 H ALA A 37 3.746 3.851 5.113 1.00 0.17 H new ATOM 0 HA ALA A 37 6.313 4.828 4.353 1.00 0.23 H new ATOM 0 HB1 ALA A 37 6.851 4.372 6.729 1.00 0.28 H new ATOM 0 HB2 ALA A 37 5.315 5.254 6.556 1.00 0.28 H new ATOM 0 HB3 ALA A 37 5.305 3.508 6.902 1.00 0.28 H new ATOM 465 N ALA A 38 6.067 1.597 5.029 1.00 0.24 N ATOM 466 CA ALA A 38 6.756 0.322 4.866 1.00 0.28 C ATOM 467 C ALA A 38 6.723 -0.337 3.472 1.00 0.26 C ATOM 468 O ALA A 38 7.779 -0.693 2.950 1.00 0.28 O ATOM 469 CB ALA A 38 6.231 -0.664 5.898 1.00 0.34 C ATOM 0 H ALA A 38 5.161 1.534 5.494 1.00 0.24 H new ATOM 0 HA ALA A 38 7.807 0.574 5.008 1.00 0.28 H new ATOM 0 HB1 ALA A 38 6.742 -1.620 5.781 1.00 0.34 H new ATOM 0 HB2 ALA A 38 6.414 -0.274 6.899 1.00 0.34 H new ATOM 0 HB3 ALA A 38 5.160 -0.806 5.754 1.00 0.34 H new ATOM 475 N PHE A 39 5.535 -0.606 2.903 1.00 0.24 N ATOM 476 CA PHE A 39 5.508 -1.347 1.631 1.00 0.26 C ATOM 477 C PHE A 39 5.804 -0.562 0.352 1.00 0.23 C ATOM 478 O PHE A 39 6.650 -0.987 -0.421 1.00 0.28 O ATOM 479 CB PHE A 39 4.236 -2.197 1.469 1.00 0.28 C ATOM 480 CG PHE A 39 3.008 -1.532 0.904 1.00 0.25 C ATOM 481 CD1 PHE A 39 2.986 -1.084 -0.407 1.00 0.25 C ATOM 482 CD2 PHE A 39 1.853 -1.424 1.661 1.00 0.26 C ATOM 483 CE1 PHE A 39 1.845 -0.526 -0.947 1.00 0.27 C ATOM 484 CE2 PHE A 39 0.706 -0.875 1.120 1.00 0.26 C ATOM 485 CZ PHE A 39 0.704 -0.422 -0.184 1.00 0.23 C ATOM 0 H PHE A 39 4.626 -0.338 3.279 1.00 0.24 H new ATOM 0 HA PHE A 39 6.374 -2.000 1.740 1.00 0.26 H new ATOM 0 HB2 PHE A 39 4.480 -3.045 0.830 1.00 0.28 H new ATOM 0 HB3 PHE A 39 3.977 -2.600 2.448 1.00 0.28 H new ATOM 0 HD1 PHE A 39 3.874 -1.173 -1.015 1.00 0.25 H new ATOM 0 HD2 PHE A 39 1.849 -1.772 2.683 1.00 0.26 H new ATOM 0 HE1 PHE A 39 1.847 -0.171 -1.967 1.00 0.27 H new ATOM 0 HE2 PHE A 39 -0.190 -0.800 1.718 1.00 0.26 H new ATOM 0 HZ PHE A 39 -0.191 0.013 -0.605 1.00 0.23 H new ATOM 495 N ILE A 40 5.108 0.539 0.090 1.00 0.21 N ATOM 496 CA ILE A 40 5.332 1.260 -1.168 1.00 0.23 C ATOM 497 C ILE A 40 6.784 1.652 -1.329 1.00 0.28 C ATOM 498 O ILE A 40 7.291 1.771 -2.443 1.00 0.38 O ATOM 499 CB ILE A 40 4.449 2.517 -1.299 1.00 0.22 C ATOM 500 CG1 ILE A 40 4.865 3.573 -0.285 1.00 0.17 C ATOM 501 CG2 ILE A 40 2.984 2.155 -1.119 1.00 0.29 C ATOM 502 CD1 ILE A 40 5.427 4.834 -0.903 1.00 0.26 C ATOM 0 H ILE A 40 4.405 0.946 0.707 1.00 0.21 H new ATOM 0 HA ILE A 40 5.053 0.566 -1.961 1.00 0.23 H new ATOM 0 HB ILE A 40 4.584 2.930 -2.298 1.00 0.22 H new ATOM 0 HG12 ILE A 40 4.001 3.834 0.327 1.00 0.17 H new ATOM 0 HG13 ILE A 40 5.612 3.145 0.384 1.00 0.17 H new ATOM 0 HG21 ILE A 40 2.373 3.053 -1.214 1.00 0.29 H new ATOM 0 HG22 ILE A 40 2.691 1.434 -1.882 1.00 0.29 H new ATOM 0 HG23 ILE A 40 2.836 1.718 -0.131 1.00 0.29 H new ATOM 0 HD11 ILE A 40 5.699 5.536 -0.114 1.00 0.26 H new ATOM 0 HD12 ILE A 40 6.311 4.588 -1.491 1.00 0.26 H new ATOM 0 HD13 ILE A 40 4.676 5.288 -1.549 1.00 0.26 H new ATOM 514 N LYS A 41 7.446 1.851 -0.213 1.00 0.28 N ATOM 515 CA LYS A 41 8.844 2.237 -0.221 1.00 0.38 C ATOM 516 C LYS A 41 9.757 1.120 -0.733 1.00 0.43 C ATOM 517 O LYS A 41 10.889 1.382 -1.126 1.00 0.51 O ATOM 518 CB LYS A 41 9.289 2.692 1.165 1.00 0.50 C ATOM 519 CG LYS A 41 8.557 3.933 1.653 1.00 0.79 C ATOM 520 CD LYS A 41 8.949 5.162 0.852 1.00 0.72 C ATOM 521 CE LYS A 41 10.424 5.494 1.028 1.00 1.38 C ATOM 522 NZ LYS A 41 10.798 5.604 2.464 1.00 1.63 N ATOM 0 H LYS A 41 7.040 1.752 0.717 1.00 0.28 H new ATOM 0 HA LYS A 41 8.935 3.072 -0.915 1.00 0.38 H new ATOM 0 HB2 LYS A 41 9.129 1.881 1.875 1.00 0.50 H new ATOM 0 HB3 LYS A 41 10.360 2.893 1.148 1.00 0.50 H new ATOM 0 HG2 LYS A 41 7.481 3.776 1.577 1.00 0.79 H new ATOM 0 HG3 LYS A 41 8.781 4.098 2.707 1.00 0.79 H new ATOM 0 HD2 LYS A 41 8.736 4.993 -0.204 1.00 0.72 H new ATOM 0 HD3 LYS A 41 8.343 6.012 1.167 1.00 0.72 H new ATOM 0 HE2 LYS A 41 11.030 4.722 0.553 1.00 1.38 H new ATOM 0 HE3 LYS A 41 10.648 6.432 0.521 1.00 1.38 H new ATOM 0 HZ1 LYS A 41 11.745 6.026 2.545 1.00 1.63 H new ATOM 0 HZ2 LYS A 41 10.108 6.206 2.957 1.00 1.63 H new ATOM 0 HZ3 LYS A 41 10.802 4.658 2.895 1.00 1.63 H new