USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=3 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) 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 -64:sc= 1.06 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,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= -2.19! USER MOD Single : A 32 ASN : amide:sc= -1.81 K(o=-1.8,f=-5.2!) USER MOD Single : A 34 GLN : amide:sc= -0.0855 X(o=-0.085,f=0) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N LEU A 6 4.961 -5.628 -2.297 1.00 0.58 N ATOM 12 CA LEU A 6 3.846 -5.109 -3.079 1.00 0.44 C ATOM 13 C LEU A 6 2.569 -5.925 -2.882 1.00 0.32 C ATOM 14 O LEU A 6 1.498 -5.362 -2.698 1.00 0.36 O ATOM 15 CB LEU A 6 4.203 -5.015 -4.562 1.00 0.48 C ATOM 16 CG LEU A 6 3.931 -3.643 -5.182 1.00 0.58 C ATOM 17 CD1 LEU A 6 4.643 -3.487 -6.516 1.00 1.17 C ATOM 18 CD2 LEU A 6 2.434 -3.417 -5.338 1.00 0.93 C ATOM 0 HA LEU A 6 3.648 -4.103 -2.709 1.00 0.44 H new ATOM 0 HB2 LEU A 6 5.259 -5.256 -4.687 1.00 0.48 H new ATOM 0 HB3 LEU A 6 3.637 -5.768 -5.110 1.00 0.48 H new ATOM 0 HG LEU A 6 4.327 -2.885 -4.507 1.00 0.58 H new ATOM 0 HD11 LEU A 6 4.429 -2.502 -6.930 1.00 1.17 H new ATOM 0 HD12 LEU A 6 5.718 -3.593 -6.369 1.00 1.17 H new ATOM 0 HD13 LEU A 6 4.293 -4.254 -7.207 1.00 1.17 H new ATOM 0 HD21 LEU A 6 2.258 -2.436 -5.780 1.00 0.93 H new ATOM 0 HD22 LEU A 6 2.015 -4.188 -5.985 1.00 0.93 H new ATOM 0 HD23 LEU A 6 1.955 -3.465 -4.360 1.00 0.93 H new ATOM 30 N GLN A 7 2.678 -7.248 -2.961 1.00 0.32 N ATOM 31 CA GLN A 7 1.510 -8.122 -2.826 1.00 0.35 C ATOM 32 C GLN A 7 0.979 -8.212 -1.386 1.00 0.28 C ATOM 33 O GLN A 7 -0.221 -8.392 -1.184 1.00 0.29 O ATOM 34 CB GLN A 7 1.822 -9.516 -3.377 1.00 0.53 C ATOM 35 CG GLN A 7 2.597 -10.403 -2.422 1.00 1.27 C ATOM 36 CD GLN A 7 2.705 -11.833 -2.917 1.00 1.82 C ATOM 37 OE1 GLN A 7 1.920 -12.697 -2.529 1.00 2.21 O ATOM 38 NE2 GLN A 7 3.681 -12.087 -3.781 1.00 2.62 N ATOM 0 H GLN A 7 3.558 -7.740 -3.117 1.00 0.32 H new ATOM 0 HA GLN A 7 0.713 -7.669 -3.415 1.00 0.35 H new ATOM 0 HB2 GLN A 7 0.885 -10.010 -3.635 1.00 0.53 H new ATOM 0 HB3 GLN A 7 2.392 -9.410 -4.300 1.00 0.53 H new ATOM 0 HG2 GLN A 7 3.597 -9.994 -2.282 1.00 1.27 H new ATOM 0 HG3 GLN A 7 2.110 -10.395 -1.447 1.00 1.27 H new ATOM 0 HE21 GLN A 7 4.309 -11.339 -4.075 1.00 2.62 H new ATOM 0 HE22 GLN A 7 3.803 -13.030 -4.150 1.00 2.62 H new ATOM 47 N ASP A 8 1.857 -8.095 -0.390 1.00 0.32 N ATOM 48 CA ASP A 8 1.425 -8.179 1.010 1.00 0.36 C ATOM 49 C ASP A 8 0.332 -7.155 1.314 1.00 0.28 C ATOM 50 O ASP A 8 -0.534 -7.387 2.157 1.00 0.31 O ATOM 51 CB ASP A 8 2.606 -8.052 1.990 1.00 0.50 C ATOM 52 CG ASP A 8 3.195 -6.655 2.086 1.00 0.56 C ATOM 53 OD1 ASP A 8 2.697 -5.756 1.376 1.00 0.82 O ATOM 54 OD2 ASP A 8 4.150 -6.457 2.857 1.00 1.00 O ATOM 0 H ASP A 8 2.857 -7.944 -0.520 1.00 0.32 H new ATOM 0 HA ASP A 8 1.000 -9.172 1.156 1.00 0.36 H new ATOM 0 HB2 ASP A 8 2.275 -8.362 2.981 1.00 0.50 H new ATOM 0 HB3 ASP A 8 3.391 -8.744 1.685 1.00 0.50 H new ATOM 59 N LEU A 9 0.381 -6.015 0.640 1.00 0.23 N ATOM 60 CA LEU A 9 -0.607 -4.967 0.851 1.00 0.20 C ATOM 61 C LEU A 9 -2.002 -5.430 0.418 1.00 0.14 C ATOM 62 O LEU A 9 -2.984 -5.215 1.124 1.00 0.18 O ATOM 63 CB LEU A 9 -0.203 -3.696 0.092 1.00 0.27 C ATOM 64 CG LEU A 9 -0.506 -3.694 -1.409 1.00 0.25 C ATOM 65 CD1 LEU A 9 -1.974 -3.390 -1.671 1.00 0.30 C ATOM 66 CD2 LEU A 9 0.382 -2.688 -2.126 1.00 0.34 C ATOM 0 H LEU A 9 1.093 -5.792 -0.056 1.00 0.23 H new ATOM 0 HA LEU A 9 -0.644 -4.743 1.917 1.00 0.20 H new ATOM 0 HB2 LEU A 9 -0.711 -2.846 0.548 1.00 0.27 H new ATOM 0 HB3 LEU A 9 0.867 -3.538 0.228 1.00 0.27 H new ATOM 0 HG LEU A 9 -0.294 -4.690 -1.799 1.00 0.25 H new ATOM 0 HD11 LEU A 9 -2.161 -3.395 -2.745 1.00 0.30 H new ATOM 0 HD12 LEU A 9 -2.594 -4.148 -1.191 1.00 0.30 H new ATOM 0 HD13 LEU A 9 -2.221 -2.409 -1.265 1.00 0.30 H new ATOM 0 HD21 LEU A 9 0.155 -2.698 -3.192 1.00 0.34 H new ATOM 0 HD22 LEU A 9 0.199 -1.691 -1.725 1.00 0.34 H new ATOM 0 HD23 LEU A 9 1.428 -2.954 -1.975 1.00 0.34 H new ATOM 78 N LEU A 10 -2.084 -6.067 -0.746 1.00 0.14 N ATOM 79 CA LEU A 10 -3.365 -6.545 -1.265 1.00 0.20 C ATOM 80 C LEU A 10 -4.046 -7.501 -0.290 1.00 0.22 C ATOM 81 O LEU A 10 -5.238 -7.377 -0.015 1.00 0.26 O ATOM 82 CB LEU A 10 -3.163 -7.254 -2.608 1.00 0.28 C ATOM 83 CG LEU A 10 -2.851 -6.339 -3.794 1.00 0.39 C ATOM 84 CD1 LEU A 10 -2.323 -7.152 -4.965 1.00 1.12 C ATOM 85 CD2 LEU A 10 -4.089 -5.554 -4.202 1.00 1.06 C ATOM 0 H LEU A 10 -1.284 -6.264 -1.347 1.00 0.14 H new ATOM 0 HA LEU A 10 -4.006 -5.674 -1.399 1.00 0.20 H new ATOM 0 HB2 LEU A 10 -2.350 -7.972 -2.502 1.00 0.28 H new ATOM 0 HB3 LEU A 10 -4.063 -7.824 -2.838 1.00 0.28 H new ATOM 0 HG LEU A 10 -2.081 -5.630 -3.491 1.00 0.39 H new ATOM 0 HD11 LEU A 10 -2.106 -6.487 -5.801 1.00 1.12 H new ATOM 0 HD12 LEU A 10 -1.411 -7.670 -4.667 1.00 1.12 H new ATOM 0 HD13 LEU A 10 -3.073 -7.883 -5.268 1.00 1.12 H new ATOM 0 HD21 LEU A 10 -3.849 -4.909 -5.047 1.00 1.06 H new ATOM 0 HD22 LEU A 10 -4.881 -6.246 -4.488 1.00 1.06 H new ATOM 0 HD23 LEU A 10 -4.426 -4.944 -3.364 1.00 1.06 H new ATOM 97 N ARG A 11 -3.280 -8.462 0.208 1.00 0.25 N ATOM 98 CA ARG A 11 -3.790 -9.470 1.139 1.00 0.33 C ATOM 99 C ARG A 11 -4.130 -8.882 2.510 1.00 0.32 C ATOM 100 O ARG A 11 -5.146 -9.236 3.110 1.00 0.40 O ATOM 101 CB ARG A 11 -2.747 -10.568 1.318 1.00 0.41 C ATOM 102 CG ARG A 11 -1.440 -10.037 1.875 1.00 1.44 C ATOM 103 CD ARG A 11 -0.344 -11.078 1.868 1.00 1.98 C ATOM 104 NE ARG A 11 -0.718 -12.282 2.601 1.00 2.82 N ATOM 105 CZ ARG A 11 0.043 -13.369 2.667 1.00 3.50 C ATOM 106 NH1 ARG A 11 1.211 -13.401 2.040 1.00 3.77 N ATOM 107 NH2 ARG A 11 -0.361 -14.424 3.362 1.00 4.28 N ATOM 0 H ARG A 11 -2.291 -8.568 -0.018 1.00 0.25 H new ATOM 0 HA ARG A 11 -4.709 -9.870 0.711 1.00 0.33 H new ATOM 0 HB2 ARG A 11 -3.140 -11.333 1.987 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -2.561 -11.049 0.358 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -1.122 -9.175 1.288 1.00 1.44 H new ATOM 0 HG3 ARG A 11 -1.599 -9.687 2.895 1.00 1.44 H new ATOM 0 HD2 ARG A 11 -0.104 -11.342 0.838 1.00 1.98 H new ATOM 0 HD3 ARG A 11 0.559 -10.654 2.307 1.00 1.98 H new ATOM 0 HE ARG A 11 -1.613 -12.290 3.090 1.00 2.82 H new ATOM 0 HH11 ARG A 11 1.526 -12.591 1.507 1.00 3.77 H new ATOM 0 HH12 ARG A 11 1.795 -14.236 2.091 1.00 3.77 H new ATOM 0 HH21 ARG A 11 -1.258 -14.402 3.847 1.00 4.28 H new ATOM 0 HH22 ARG A 11 0.225 -15.257 3.411 1.00 4.28 H new ATOM 121 N THR A 12 -3.265 -8.014 3.021 1.00 0.26 N ATOM 122 CA THR A 12 -3.475 -7.419 4.339 1.00 0.29 C ATOM 123 C THR A 12 -4.545 -6.335 4.316 1.00 0.24 C ATOM 124 O THR A 12 -5.422 -6.302 5.179 1.00 0.28 O ATOM 125 CB THR A 12 -2.171 -6.826 4.906 1.00 0.34 C ATOM 126 OG1 THR A 12 -2.353 -6.472 6.282 1.00 0.41 O ATOM 127 CG2 THR A 12 -1.740 -5.600 4.118 1.00 0.30 C ATOM 0 H THR A 12 -2.416 -7.707 2.547 1.00 0.26 H new ATOM 0 HA THR A 12 -3.813 -8.230 4.985 1.00 0.29 H new ATOM 0 HB THR A 12 -1.391 -7.583 4.822 1.00 0.34 H new ATOM 0 HG1 THR A 12 -1.520 -6.097 6.636 1.00 0.41 H new ATOM 0 HG21 THR A 12 -0.817 -5.202 4.540 1.00 0.30 H new ATOM 0 HG22 THR A 12 -1.573 -5.877 3.077 1.00 0.30 H new ATOM 0 HG23 THR A 12 -2.520 -4.841 4.171 1.00 0.30 H new ATOM 135 N LEU A 13 -4.470 -5.449 3.334 1.00 0.17 N ATOM 136 CA LEU A 13 -5.440 -4.367 3.220 1.00 0.17 C ATOM 137 C LEU A 13 -6.799 -4.909 2.782 1.00 0.22 C ATOM 138 O LEU A 13 -7.828 -4.499 3.317 1.00 0.24 O ATOM 139 CB LEU A 13 -4.932 -3.288 2.257 1.00 0.18 C ATOM 140 CG LEU A 13 -3.793 -2.427 2.820 1.00 0.21 C ATOM 141 CD1 LEU A 13 -2.468 -2.821 2.197 1.00 0.32 C ATOM 142 CD2 LEU A 13 -4.055 -0.942 2.599 1.00 0.24 C ATOM 0 H LEU A 13 -3.753 -5.456 2.608 1.00 0.17 H new ATOM 0 HA LEU A 13 -5.565 -3.906 4.200 1.00 0.17 H new ATOM 0 HB2 LEU A 13 -4.590 -3.767 1.340 1.00 0.18 H new ATOM 0 HB3 LEU A 13 -5.764 -2.638 1.986 1.00 0.18 H new ATOM 0 HG LEU A 13 -3.746 -2.606 3.894 1.00 0.21 H new ATOM 0 HD11 LEU A 13 -1.673 -2.199 2.609 1.00 0.32 H new ATOM 0 HD12 LEU A 13 -2.260 -3.868 2.416 1.00 0.32 H new ATOM 0 HD13 LEU A 13 -2.517 -2.679 1.117 1.00 0.32 H new ATOM 0 HD21 LEU A 13 -3.229 -0.362 3.010 1.00 0.24 H new ATOM 0 HD22 LEU A 13 -4.142 -0.743 1.531 1.00 0.24 H new ATOM 0 HD23 LEU A 13 -4.981 -0.658 3.098 1.00 0.24 H new ATOM 154 N LYS A 14 -6.779 -5.855 1.825 1.00 0.27 N ATOM 155 CA LYS A 14 -7.994 -6.511 1.295 1.00 0.37 C ATOM 156 C LYS A 14 -9.268 -5.701 1.531 1.00 0.56 C ATOM 157 O LYS A 14 -10.117 -6.084 2.335 1.00 1.58 O ATOM 158 CB LYS A 14 -8.156 -7.900 1.919 1.00 0.44 C ATOM 159 CG LYS A 14 -7.303 -8.972 1.259 1.00 0.66 C ATOM 160 CD LYS A 14 -7.643 -9.130 -0.214 1.00 1.50 C ATOM 161 CE LYS A 14 -7.079 -10.423 -0.782 1.00 1.77 C ATOM 162 NZ LYS A 14 -8.088 -11.518 -0.782 1.00 2.37 N ATOM 0 H LYS A 14 -5.917 -6.189 1.394 1.00 0.27 H new ATOM 0 HA LYS A 14 -7.856 -6.589 0.217 1.00 0.37 H new ATOM 0 HB2 LYS A 14 -7.900 -7.845 2.977 1.00 0.44 H new ATOM 0 HB3 LYS A 14 -9.204 -8.195 1.860 1.00 0.44 H new ATOM 0 HG2 LYS A 14 -6.249 -8.715 1.364 1.00 0.66 H new ATOM 0 HG3 LYS A 14 -7.452 -9.923 1.771 1.00 0.66 H new ATOM 0 HD2 LYS A 14 -8.725 -9.117 -0.342 1.00 1.50 H new ATOM 0 HD3 LYS A 14 -7.246 -8.283 -0.773 1.00 1.50 H new ATOM 0 HE2 LYS A 14 -6.731 -10.250 -1.800 1.00 1.77 H new ATOM 0 HE3 LYS A 14 -6.212 -10.729 -0.196 1.00 1.77 H new ATOM 0 HZ1 LYS A 14 -7.663 -12.381 -1.177 1.00 2.37 H new ATOM 0 HZ2 LYS A 14 -8.402 -11.701 0.193 1.00 2.37 H new ATOM 0 HZ3 LYS A 14 -8.905 -11.238 -1.362 1.00 2.37 H new ATOM 176 N SER A 15 -9.387 -4.574 0.843 1.00 0.67 N ATOM 177 CA SER A 15 -10.550 -3.715 1.001 1.00 0.60 C ATOM 178 C SER A 15 -10.680 -3.282 2.458 1.00 0.50 C ATOM 179 O SER A 15 -11.655 -3.616 3.132 1.00 0.60 O ATOM 180 CB SER A 15 -11.819 -4.440 0.553 1.00 0.75 C ATOM 181 OG SER A 15 -12.981 -3.748 0.977 1.00 1.60 O ATOM 0 H SER A 15 -8.696 -4.235 0.174 1.00 0.67 H new ATOM 0 HA SER A 15 -10.419 -2.832 0.375 1.00 0.60 H new ATOM 0 HB2 SER A 15 -11.824 -4.533 -0.533 1.00 0.75 H new ATOM 0 HB3 SER A 15 -11.826 -5.451 0.960 1.00 0.75 H new ATOM 0 HG SER A 15 -13.017 -3.739 1.956 1.00 1.60 H new ATOM 187 N PRO A 16 -9.684 -2.536 2.968 1.00 0.41 N ATOM 188 CA PRO A 16 -9.677 -2.064 4.355 1.00 0.50 C ATOM 189 C PRO A 16 -10.902 -1.214 4.680 1.00 0.68 C ATOM 190 O PRO A 16 -11.708 -1.575 5.538 1.00 1.49 O ATOM 191 CB PRO A 16 -8.393 -1.228 4.452 1.00 0.55 C ATOM 192 CG PRO A 16 -7.546 -1.687 3.323 1.00 0.35 C ATOM 193 CD PRO A 16 -8.485 -2.101 2.232 1.00 0.37 C ATOM 0 HA PRO A 16 -9.708 -2.890 5.066 1.00 0.50 H new ATOM 0 HB2 PRO A 16 -8.610 -0.163 4.374 1.00 0.55 H new ATOM 0 HB3 PRO A 16 -7.893 -1.383 5.408 1.00 0.55 H new ATOM 0 HG2 PRO A 16 -6.884 -0.890 2.984 1.00 0.35 H new ATOM 0 HG3 PRO A 16 -6.912 -2.520 3.627 1.00 0.35 H new ATOM 0 HD2 PRO A 16 -8.705 -1.275 1.555 1.00 0.37 H new ATOM 0 HD3 PRO A 16 -8.069 -2.907 1.627 1.00 0.37 H new ATOM 254 N VAL A 25 -6.154 -0.199 -1.278 1.00 0.26 N ATOM 255 CA VAL A 25 -4.950 -0.185 -0.454 1.00 0.18 C ATOM 256 C VAL A 25 -4.499 1.247 -0.194 1.00 0.15 C ATOM 257 O VAL A 25 -4.005 1.569 0.887 1.00 0.18 O ATOM 258 CB VAL A 25 -3.805 -0.991 -1.125 1.00 0.19 C ATOM 259 CG1 VAL A 25 -3.736 -0.683 -2.614 1.00 0.23 C ATOM 260 CG2 VAL A 25 -2.441 -0.740 -0.470 1.00 0.23 C ATOM 0 HA VAL A 25 -5.190 -0.659 0.498 1.00 0.18 H new ATOM 0 HB VAL A 25 -4.040 -2.046 -0.983 1.00 0.19 H new ATOM 0 HG11 VAL A 25 -2.928 -1.257 -3.067 1.00 0.23 H new ATOM 0 HG12 VAL A 25 -4.681 -0.952 -3.085 1.00 0.23 H new ATOM 0 HG13 VAL A 25 -3.550 0.381 -2.757 1.00 0.23 H new ATOM 0 HG21 VAL A 25 -1.679 -1.329 -0.980 1.00 0.23 H new ATOM 0 HG22 VAL A 25 -2.191 0.318 -0.544 1.00 0.23 H new ATOM 0 HG23 VAL A 25 -2.482 -1.031 0.580 1.00 0.23 H new ATOM 270 N LEU A 26 -4.658 2.093 -1.195 1.00 0.15 N ATOM 271 CA LEU A 26 -4.255 3.483 -1.089 1.00 0.15 C ATOM 272 C LEU A 26 -4.977 4.196 0.049 1.00 0.15 C ATOM 273 O LEU A 26 -4.477 5.190 0.577 1.00 0.14 O ATOM 274 CB LEU A 26 -4.494 4.214 -2.408 1.00 0.21 C ATOM 275 CG LEU A 26 -3.520 3.858 -3.533 1.00 0.39 C ATOM 276 CD1 LEU A 26 -4.118 4.211 -4.886 1.00 1.01 C ATOM 277 CD2 LEU A 26 -2.191 4.571 -3.334 1.00 1.02 C ATOM 0 H LEU A 26 -5.066 1.840 -2.095 1.00 0.15 H new ATOM 0 HA LEU A 26 -3.188 3.496 -0.865 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.508 4.000 -2.745 1.00 0.21 H new ATOM 0 HB3 LEU A 26 -4.438 5.287 -2.226 1.00 0.21 H new ATOM 0 HG LEU A 26 -3.340 2.783 -3.506 1.00 0.39 H new ATOM 0 HD11 LEU A 26 -3.412 3.951 -5.675 1.00 1.01 H new ATOM 0 HD12 LEU A 26 -5.044 3.655 -5.031 1.00 1.01 H new ATOM 0 HD13 LEU A 26 -4.327 5.280 -4.924 1.00 1.01 H new ATOM 0 HD21 LEU A 26 -1.511 4.306 -4.144 1.00 1.02 H new ATOM 0 HD22 LEU A 26 -2.353 5.649 -3.334 1.00 1.02 H new ATOM 0 HD23 LEU A 26 -1.756 4.270 -2.381 1.00 1.02 H new ATOM 289 N ASN A 27 -6.159 3.709 0.415 1.00 0.17 N ATOM 290 CA ASN A 27 -6.926 4.343 1.479 1.00 0.19 C ATOM 291 C ASN A 27 -6.080 4.483 2.740 1.00 0.17 C ATOM 292 O ASN A 27 -5.979 5.570 3.301 1.00 0.18 O ATOM 293 CB ASN A 27 -8.189 3.535 1.786 1.00 0.24 C ATOM 294 CG ASN A 27 -9.458 4.278 1.419 1.00 1.17 C ATOM 295 OD1 ASN A 27 -9.804 4.395 0.244 1.00 2.09 O ATOM 296 ND2 ASN A 27 -10.158 4.786 2.426 1.00 1.79 N ATOM 0 H ASN A 27 -6.600 2.890 -0.003 1.00 0.17 H new ATOM 0 HA ASN A 27 -7.218 5.337 1.140 1.00 0.19 H new ATOM 0 HB2 ASN A 27 -8.154 2.592 1.241 1.00 0.24 H new ATOM 0 HB3 ASN A 27 -8.210 3.289 2.848 1.00 0.24 H new ATOM 0 HD21 ASN A 27 -11.021 5.298 2.240 1.00 1.79 H new ATOM 0 HD22 ASN A 27 -9.833 4.665 3.385 1.00 1.79 H new ATOM 303 N ILE A 28 -5.438 3.400 3.169 1.00 0.16 N ATOM 304 CA ILE A 28 -4.576 3.478 4.340 1.00 0.17 C ATOM 305 C ILE A 28 -3.328 4.273 3.998 1.00 0.14 C ATOM 306 O ILE A 28 -2.823 5.048 4.810 1.00 0.17 O ATOM 307 CB ILE A 28 -4.183 2.099 4.909 1.00 0.18 C ATOM 308 CG1 ILE A 28 -5.312 1.086 4.681 1.00 0.19 C ATOM 309 CG2 ILE A 28 -3.867 2.231 6.395 1.00 0.23 C ATOM 310 CD1 ILE A 28 -5.157 -0.202 5.468 1.00 0.22 C ATOM 0 H ILE A 28 -5.496 2.479 2.734 1.00 0.16 H new ATOM 0 HA ILE A 28 -5.149 3.979 5.121 1.00 0.17 H new ATOM 0 HB ILE A 28 -3.295 1.736 4.391 1.00 0.18 H new ATOM 0 HG12 ILE A 28 -6.261 1.550 4.948 1.00 0.19 H new ATOM 0 HG13 ILE A 28 -5.362 0.846 3.619 1.00 0.19 H new ATOM 0 HG21 ILE A 28 -3.590 1.256 6.796 1.00 0.23 H new ATOM 0 HG22 ILE A 28 -3.040 2.928 6.531 1.00 0.23 H new ATOM 0 HG23 ILE A 28 -4.745 2.603 6.922 1.00 0.23 H new ATOM 0 HD11 ILE A 28 -5.995 -0.864 5.251 1.00 0.22 H new ATOM 0 HD12 ILE A 28 -4.225 -0.692 5.185 1.00 0.22 H new ATOM 0 HD13 ILE A 28 -5.139 0.023 6.534 1.00 0.22 H new ATOM 322 N LEU A 29 -2.849 4.083 2.772 1.00 0.12 N ATOM 323 CA LEU A 29 -1.672 4.788 2.295 1.00 0.11 C ATOM 324 C LEU A 29 -1.879 6.293 2.394 1.00 0.12 C ATOM 325 O LEU A 29 -0.940 7.035 2.678 1.00 0.14 O ATOM 326 CB LEU A 29 -1.328 4.397 0.854 1.00 0.14 C ATOM 327 CG LEU A 29 -1.017 2.908 0.588 1.00 0.18 C ATOM 328 CD1 LEU A 29 -0.192 2.760 -0.680 1.00 0.22 C ATOM 329 CD2 LEU A 29 -0.281 2.245 1.749 1.00 0.21 C ATOM 0 H LEU A 29 -3.262 3.444 2.092 1.00 0.12 H new ATOM 0 HA LEU A 29 -0.834 4.500 2.930 1.00 0.11 H new ATOM 0 HB2 LEU A 29 -2.162 4.688 0.215 1.00 0.14 H new ATOM 0 HB3 LEU A 29 -0.465 4.985 0.540 1.00 0.14 H new ATOM 0 HG LEU A 29 -1.977 2.404 0.473 1.00 0.18 H new ATOM 0 HD11 LEU A 29 0.020 1.705 -0.855 1.00 0.22 H new ATOM 0 HD12 LEU A 29 -0.749 3.164 -1.526 1.00 0.22 H new ATOM 0 HD13 LEU A 29 0.746 3.305 -0.570 1.00 0.22 H new ATOM 0 HD21 LEU A 29 -0.088 1.200 1.508 1.00 0.21 H new ATOM 0 HD22 LEU A 29 0.665 2.758 1.921 1.00 0.21 H new ATOM 0 HD23 LEU A 29 -0.894 2.303 2.649 1.00 0.21 H new ATOM 341 N LYS A 30 -3.116 6.751 2.173 1.00 0.14 N ATOM 342 CA LYS A 30 -3.408 8.180 2.258 1.00 0.19 C ATOM 343 C LYS A 30 -2.892 8.720 3.589 1.00 0.19 C ATOM 344 O LYS A 30 -2.499 9.881 3.694 1.00 0.23 O ATOM 345 CB LYS A 30 -4.915 8.446 2.108 1.00 0.23 C ATOM 346 CG LYS A 30 -5.725 8.209 3.375 1.00 0.25 C ATOM 347 CD LYS A 30 -5.927 9.496 4.158 1.00 0.38 C ATOM 348 CE LYS A 30 -7.181 9.431 5.017 1.00 0.94 C ATOM 349 NZ LYS A 30 -8.180 10.461 4.619 1.00 1.37 N ATOM 0 H LYS A 30 -3.916 6.163 1.938 1.00 0.14 H new ATOM 0 HA LYS A 30 -2.903 8.695 1.441 1.00 0.19 H new ATOM 0 HB2 LYS A 30 -5.059 9.478 1.787 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -5.307 7.808 1.316 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.695 7.785 3.114 1.00 0.25 H new ATOM 0 HG3 LYS A 30 -5.216 7.477 4.002 1.00 0.25 H new ATOM 0 HD2 LYS A 30 -5.059 9.678 4.792 1.00 0.38 H new ATOM 0 HD3 LYS A 30 -6.000 10.336 3.468 1.00 0.38 H new ATOM 0 HE2 LYS A 30 -7.628 8.440 4.933 1.00 0.94 H new ATOM 0 HE3 LYS A 30 -6.912 9.572 6.064 1.00 0.94 H new ATOM 0 HZ1 LYS A 30 -9.020 10.384 5.228 1.00 1.37 H new ATOM 0 HZ2 LYS A 30 -7.763 11.408 4.723 1.00 1.37 H new ATOM 0 HZ3 LYS A 30 -8.456 10.312 3.628 1.00 1.37 H new ATOM 363 N SER A 31 -2.844 7.839 4.585 1.00 0.19 N ATOM 364 CA SER A 31 -2.317 8.192 5.889 1.00 0.23 C ATOM 365 C SER A 31 -0.802 8.293 5.767 1.00 0.19 C ATOM 366 O SER A 31 -0.210 9.323 6.087 1.00 0.25 O ATOM 367 CB SER A 31 -2.710 7.138 6.926 1.00 0.29 C ATOM 368 OG SER A 31 -2.211 7.469 8.210 1.00 1.26 O ATOM 0 H SER A 31 -3.166 6.874 4.508 1.00 0.19 H new ATOM 0 HA SER A 31 -2.729 9.145 6.221 1.00 0.23 H new ATOM 0 HB2 SER A 31 -3.796 7.052 6.967 1.00 0.29 H new ATOM 0 HB3 SER A 31 -2.324 6.165 6.623 1.00 0.29 H new ATOM 0 HG SER A 31 -2.479 6.779 8.853 1.00 1.26 H new ATOM 374 N ASN A 32 -0.199 7.211 5.240 1.00 0.18 N ATOM 375 CA ASN A 32 1.250 7.126 4.976 1.00 0.25 C ATOM 376 C ASN A 32 2.123 6.523 6.100 1.00 0.20 C ATOM 377 O ASN A 32 3.309 6.296 5.863 1.00 0.20 O ATOM 378 CB ASN A 32 1.818 8.501 4.594 1.00 0.39 C ATOM 379 CG ASN A 32 3.222 8.412 4.027 1.00 1.28 C ATOM 380 OD1 ASN A 32 3.504 7.586 3.161 1.00 2.23 O ATOM 381 ND2 ASN A 32 4.111 9.269 4.516 1.00 1.61 N ATOM 0 H ASN A 32 -0.707 6.365 4.983 1.00 0.18 H new ATOM 0 HA ASN A 32 1.310 6.418 4.149 1.00 0.25 H new ATOM 0 HB2 ASN A 32 1.162 8.970 3.860 1.00 0.39 H new ATOM 0 HB3 ASN A 32 1.825 9.145 5.473 1.00 0.39 H new ATOM 0 HD21 ASN A 32 5.072 9.258 4.173 1.00 1.61 H new ATOM 0 HD22 ASN A 32 3.833 9.938 5.234 1.00 1.61 H new ATOM 388 N PRO A 33 1.631 6.290 7.336 1.00 0.20 N ATOM 389 CA PRO A 33 2.501 5.769 8.399 1.00 0.21 C ATOM 390 C PRO A 33 2.862 4.277 8.331 1.00 0.17 C ATOM 391 O PRO A 33 4.039 3.925 8.400 1.00 0.21 O ATOM 392 CB PRO A 33 1.684 6.031 9.664 1.00 0.26 C ATOM 393 CG PRO A 33 0.268 5.963 9.211 1.00 0.27 C ATOM 394 CD PRO A 33 0.263 6.548 7.826 1.00 0.25 C ATOM 0 HA PRO A 33 3.475 6.255 8.334 1.00 0.21 H new ATOM 0 HB2 PRO A 33 1.892 5.286 10.432 1.00 0.26 H new ATOM 0 HB3 PRO A 33 1.918 7.005 10.093 1.00 0.26 H new ATOM 0 HG2 PRO A 33 -0.093 4.935 9.204 1.00 0.27 H new ATOM 0 HG3 PRO A 33 -0.385 6.526 9.878 1.00 0.27 H new ATOM 0 HD2 PRO A 33 -0.486 6.073 7.193 1.00 0.25 H new ATOM 0 HD3 PRO A 33 0.037 7.614 7.842 1.00 0.25 H new ATOM 402 N GLN A 34 1.863 3.398 8.282 1.00 0.16 N ATOM 403 CA GLN A 34 2.145 1.950 8.303 1.00 0.19 C ATOM 404 C GLN A 34 2.475 1.313 6.953 1.00 0.18 C ATOM 405 O GLN A 34 3.578 0.807 6.742 1.00 0.22 O ATOM 406 CB GLN A 34 0.957 1.169 8.920 1.00 0.26 C ATOM 407 CG GLN A 34 -0.229 2.023 9.341 1.00 0.25 C ATOM 408 CD GLN A 34 -1.129 1.331 10.347 1.00 0.39 C ATOM 409 OE1 GLN A 34 -2.309 1.096 10.083 1.00 0.87 O ATOM 410 NE2 GLN A 34 -0.579 0.999 11.509 1.00 1.35 N ATOM 0 H GLN A 34 0.875 3.645 8.229 1.00 0.16 H new ATOM 0 HA GLN A 34 3.047 1.876 8.910 1.00 0.19 H new ATOM 0 HB2 GLN A 34 0.614 0.430 8.196 1.00 0.26 H new ATOM 0 HB3 GLN A 34 1.316 0.620 9.790 1.00 0.26 H new ATOM 0 HG2 GLN A 34 0.136 2.956 9.770 1.00 0.25 H new ATOM 0 HG3 GLN A 34 -0.813 2.285 8.459 1.00 0.25 H new ATOM 0 HE21 GLN A 34 0.402 1.212 11.688 1.00 1.35 H new ATOM 0 HE22 GLN A 34 -1.138 0.531 12.223 1.00 1.35 H new ATOM 419 N LEU A 35 1.485 1.291 6.070 1.00 0.17 N ATOM 420 CA LEU A 35 1.625 0.659 4.765 1.00 0.20 C ATOM 421 C LEU A 35 2.430 1.455 3.753 1.00 0.17 C ATOM 422 O LEU A 35 3.363 0.933 3.143 1.00 0.20 O ATOM 423 CB LEU A 35 0.247 0.305 4.229 1.00 0.26 C ATOM 424 CG LEU A 35 -0.598 -0.512 5.207 1.00 0.37 C ATOM 425 CD1 LEU A 35 -1.828 0.266 5.640 1.00 0.83 C ATOM 426 CD2 LEU A 35 -0.989 -1.846 4.595 1.00 0.91 C ATOM 0 H LEU A 35 0.569 1.707 6.236 1.00 0.17 H new ATOM 0 HA LEU A 35 2.214 -0.245 4.919 1.00 0.20 H new ATOM 0 HB2 LEU A 35 -0.285 1.224 3.982 1.00 0.26 H new ATOM 0 HB3 LEU A 35 0.360 -0.257 3.302 1.00 0.26 H new ATOM 0 HG LEU A 35 0.005 -0.709 6.094 1.00 0.37 H new ATOM 0 HD11 LEU A 35 -2.413 -0.336 6.335 1.00 0.83 H new ATOM 0 HD12 LEU A 35 -1.520 1.190 6.130 1.00 0.83 H new ATOM 0 HD13 LEU A 35 -2.435 0.503 4.766 1.00 0.83 H new ATOM 0 HD21 LEU A 35 -1.590 -2.411 5.308 1.00 0.91 H new ATOM 0 HD22 LEU A 35 -1.568 -1.674 3.688 1.00 0.91 H new ATOM 0 HD23 LEU A 35 -0.090 -2.411 4.350 1.00 0.91 H new ATOM 438 N MET A 36 2.045 2.705 3.544 1.00 0.14 N ATOM 439 CA MET A 36 2.721 3.535 2.564 1.00 0.16 C ATOM 440 C MET A 36 4.178 3.745 2.920 1.00 0.16 C ATOM 441 O MET A 36 5.054 3.637 2.074 1.00 0.21 O ATOM 442 CB MET A 36 2.041 4.890 2.417 1.00 0.20 C ATOM 443 CG MET A 36 1.983 5.371 0.979 1.00 0.48 C ATOM 444 SD MET A 36 1.205 6.987 0.803 1.00 1.10 S ATOM 445 CE MET A 36 1.822 7.480 -0.805 1.00 0.65 C ATOM 0 H MET A 36 1.276 3.161 4.035 1.00 0.14 H new ATOM 0 HA MET A 36 2.663 3.003 1.615 1.00 0.16 H new ATOM 0 HB2 MET A 36 1.028 4.827 2.814 1.00 0.20 H new ATOM 0 HB3 MET A 36 2.575 5.625 3.019 1.00 0.20 H new ATOM 0 HG2 MET A 36 2.995 5.416 0.576 1.00 0.48 H new ATOM 0 HG3 MET A 36 1.434 4.643 0.381 1.00 0.48 H new ATOM 0 HE1 MET A 36 1.429 8.464 -1.059 1.00 0.65 H new ATOM 0 HE2 MET A 36 2.911 7.519 -0.780 1.00 0.65 H new ATOM 0 HE3 MET A 36 1.502 6.757 -1.555 1.00 0.65 H new ATOM 455 N ALA A 37 4.451 4.061 4.166 1.00 0.17 N ATOM 456 CA ALA A 37 5.826 4.293 4.549 1.00 0.23 C ATOM 457 C ALA A 37 6.689 3.054 4.320 1.00 0.23 C ATOM 458 O ALA A 37 7.756 3.132 3.713 1.00 0.26 O ATOM 459 CB ALA A 37 5.903 4.730 6.003 1.00 0.28 C ATOM 0 H ALA A 37 3.763 4.161 4.912 1.00 0.17 H new ATOM 0 HA ALA A 37 6.217 5.091 3.917 1.00 0.23 H new ATOM 0 HB1 ALA A 37 6.944 4.901 6.277 1.00 0.28 H new ATOM 0 HB2 ALA A 37 5.337 5.652 6.136 1.00 0.28 H new ATOM 0 HB3 ALA A 37 5.483 3.951 6.640 1.00 0.28 H new ATOM 465 N ALA A 38 6.246 1.922 4.856 1.00 0.24 N ATOM 466 CA ALA A 38 7.007 0.679 4.759 1.00 0.28 C ATOM 467 C ALA A 38 6.987 -0.057 3.403 1.00 0.26 C ATOM 468 O ALA A 38 8.049 -0.428 2.903 1.00 0.28 O ATOM 469 CB ALA A 38 6.544 -0.272 5.850 1.00 0.34 C ATOM 0 H ALA A 38 5.364 1.838 5.362 1.00 0.24 H new ATOM 0 HA ALA A 38 8.045 0.991 4.876 1.00 0.28 H new ATOM 0 HB1 ALA A 38 7.107 -1.203 5.785 1.00 0.34 H new ATOM 0 HB2 ALA A 38 6.710 0.185 6.826 1.00 0.34 H new ATOM 0 HB3 ALA A 38 5.482 -0.481 5.724 1.00 0.34 H new ATOM 475 N PHE A 39 5.804 -0.374 2.850 1.00 0.24 N ATOM 476 CA PHE A 39 5.776 -1.186 1.621 1.00 0.26 C ATOM 477 C PHE A 39 6.112 -0.461 0.309 1.00 0.23 C ATOM 478 O PHE A 39 6.930 -0.965 -0.456 1.00 0.28 O ATOM 479 CB PHE A 39 4.473 -1.994 1.479 1.00 0.28 C ATOM 480 CG PHE A 39 3.313 -1.306 0.821 1.00 0.25 C ATOM 481 CD1 PHE A 39 3.327 -1.083 -0.547 1.00 0.25 C ATOM 482 CD2 PHE A 39 2.184 -0.953 1.541 1.00 0.26 C ATOM 483 CE1 PHE A 39 2.247 -0.506 -1.180 1.00 0.27 C ATOM 484 CE2 PHE A 39 1.096 -0.382 0.905 1.00 0.26 C ATOM 485 CZ PHE A 39 1.129 -0.156 -0.455 1.00 0.23 C ATOM 0 H PHE A 39 4.893 -0.096 3.214 1.00 0.24 H new ATOM 0 HA PHE A 39 6.611 -1.870 1.775 1.00 0.26 H new ATOM 0 HB2 PHE A 39 4.695 -2.899 0.913 1.00 0.28 H new ATOM 0 HB3 PHE A 39 4.160 -2.309 2.474 1.00 0.28 H new ATOM 0 HD1 PHE A 39 4.195 -1.365 -1.124 1.00 0.25 H new ATOM 0 HD2 PHE A 39 2.153 -1.125 2.607 1.00 0.26 H new ATOM 0 HE1 PHE A 39 2.277 -0.328 -2.245 1.00 0.27 H new ATOM 0 HE2 PHE A 39 0.219 -0.113 1.475 1.00 0.26 H new ATOM 0 HZ PHE A 39 0.281 0.294 -0.950 1.00 0.23 H new ATOM 495 N ILE A 40 5.477 0.677 0.005 1.00 0.21 N ATOM 496 CA ILE A 40 5.756 1.346 -1.275 1.00 0.23 C ATOM 497 C ILE A 40 7.206 1.796 -1.390 1.00 0.28 C ATOM 498 O ILE A 40 7.798 1.751 -2.467 1.00 0.38 O ATOM 499 CB ILE A 40 4.829 2.550 -1.572 1.00 0.22 C ATOM 500 CG1 ILE A 40 4.974 3.650 -0.530 1.00 0.17 C ATOM 501 CG2 ILE A 40 3.387 2.103 -1.662 1.00 0.29 C ATOM 502 CD1 ILE A 40 5.061 5.035 -1.126 1.00 0.26 C ATOM 0 H ILE A 40 4.792 1.141 0.601 1.00 0.21 H new ATOM 0 HA ILE A 40 5.553 0.579 -2.022 1.00 0.23 H new ATOM 0 HB ILE A 40 5.134 2.963 -2.534 1.00 0.22 H new ATOM 0 HG12 ILE A 40 4.124 3.609 0.151 1.00 0.17 H new ATOM 0 HG13 ILE A 40 5.868 3.462 0.064 1.00 0.17 H new ATOM 0 HG21 ILE A 40 2.752 2.964 -1.871 1.00 0.29 H new ATOM 0 HG22 ILE A 40 3.282 1.371 -2.463 1.00 0.29 H new ATOM 0 HG23 ILE A 40 3.086 1.651 -0.717 1.00 0.29 H new ATOM 0 HD11 ILE A 40 5.163 5.769 -0.327 1.00 0.26 H new ATOM 0 HD12 ILE A 40 5.927 5.094 -1.785 1.00 0.26 H new ATOM 0 HD13 ILE A 40 4.156 5.243 -1.697 1.00 0.26 H new ATOM 514 N LYS A 41 7.770 2.245 -0.288 1.00 0.28 N ATOM 515 CA LYS A 41 9.147 2.716 -0.280 1.00 0.38 C ATOM 516 C LYS A 41 10.160 1.573 -0.343 1.00 0.43 C ATOM 517 O LYS A 41 11.311 1.782 -0.726 1.00 0.51 O ATOM 518 CB LYS A 41 9.394 3.582 0.952 1.00 0.50 C ATOM 519 CG LYS A 41 9.123 5.050 0.688 1.00 0.79 C ATOM 520 CD LYS A 41 8.581 5.756 1.916 1.00 0.72 C ATOM 521 CE LYS A 41 9.488 5.559 3.119 1.00 1.38 C ATOM 522 NZ LYS A 41 10.057 6.847 3.603 1.00 1.63 N ATOM 0 H LYS A 41 7.300 2.295 0.616 1.00 0.28 H new ATOM 0 HA LYS A 41 9.291 3.313 -1.181 1.00 0.38 H new ATOM 0 HB2 LYS A 41 8.758 3.239 1.768 1.00 0.50 H new ATOM 0 HB3 LYS A 41 10.426 3.459 1.279 1.00 0.50 H new ATOM 0 HG2 LYS A 41 10.044 5.537 0.366 1.00 0.79 H new ATOM 0 HG3 LYS A 41 8.409 5.146 -0.130 1.00 0.79 H new ATOM 0 HD2 LYS A 41 8.477 6.821 1.708 1.00 0.72 H new ATOM 0 HD3 LYS A 41 7.585 5.377 2.144 1.00 0.72 H new ATOM 0 HE2 LYS A 41 8.926 5.085 3.924 1.00 1.38 H new ATOM 0 HE3 LYS A 41 10.299 4.880 2.855 1.00 1.38 H new ATOM 0 HZ1 LYS A 41 10.670 6.669 4.424 1.00 1.63 H new ATOM 0 HZ2 LYS A 41 10.615 7.287 2.844 1.00 1.63 H new ATOM 0 HZ3 LYS A 41 9.284 7.486 3.880 1.00 1.63 H new