USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 189 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 ASN :FLIP amide:sc= 0 F(o=-5.5,f=-3) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -3.03! C(o=-3!,f=-5.7!) USER MOD Single : A 1 GLY N :NH3+ -179:sc= -0.0977 (180deg=-0.1) USER MOD Single : A 4 SER OG : rot -25:sc= -0.104! USER MOD Single : A 7 LYS NZ :NH3+ -155:sc= -0.112 (180deg=-0.72) USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.363 F(o=-2.6!,f=-0.36) USER MOD Single : A 11 HIS : no HD1:sc= -1.25 K(o=-1.3,f=-3.5) USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= -0.0222 (180deg=-0.365) USER MOD Single : A 15 HIS : no HD1:sc= -0.902 X(o=-0.9,f=-1.2) USER MOD Single : A 18 HIS : no HD1:sc= -1.88 X(o=-1.9,f=-2) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 65.290 20.847 1.091 1.00 0.00 N ATOM 2 CA GLY A 1 66.613 20.250 1.063 1.00 0.00 C ATOM 3 C GLY A 1 66.655 18.932 1.811 1.00 0.00 C ATOM 4 O GLY A 1 67.662 18.225 1.786 1.00 0.00 O ATOM 0 H1 GLY A 1 65.300 21.738 0.554 1.00 0.00 H new ATOM 0 H2 GLY A 1 64.605 20.192 0.663 1.00 0.00 H new ATOM 0 H3 GLY A 1 65.017 21.039 2.076 1.00 0.00 H new ATOM 0 HA2 GLY A 1 66.917 20.090 0.029 1.00 0.00 H new ATOM 0 HA3 GLY A 1 67.332 20.940 1.504 1.00 0.00 H new ATOM 10 N TRP A 2 65.555 18.601 2.480 1.00 0.00 N ATOM 11 CA TRP A 2 65.478 17.358 3.237 1.00 0.00 C ATOM 12 C TRP A 2 65.601 16.154 2.306 1.00 0.00 C ATOM 13 O TRP A 2 66.652 15.519 2.232 1.00 0.00 O ATOM 14 CB TRP A 2 64.149 17.287 3.993 1.00 0.00 C ATOM 15 CG TRP A 2 64.107 16.037 4.812 1.00 0.00 C ATOM 16 CD1 TRP A 2 63.531 14.874 4.427 1.00 0.00 C ATOM 17 CD2 TRP A 2 64.653 15.805 6.142 1.00 0.00 C ATOM 18 NE1 TRP A 2 63.685 13.939 5.436 1.00 0.00 N ATOM 19 CE2 TRP A 2 64.369 14.459 6.516 1.00 0.00 C ATOM 20 CE3 TRP A 2 65.362 16.621 7.060 1.00 0.00 C ATOM 21 CZ2 TRP A 2 64.775 13.940 7.757 1.00 0.00 C ATOM 22 CZ3 TRP A 2 65.773 16.103 8.311 1.00 0.00 C ATOM 23 CH2 TRP A 2 65.480 14.764 8.658 1.00 0.00 C ATOM 0 H TRP A 2 64.711 19.172 2.513 1.00 0.00 H new ATOM 0 HA TRP A 2 66.302 17.338 3.950 1.00 0.00 H new ATOM 0 HB2 TRP A 2 64.037 18.160 4.636 1.00 0.00 H new ATOM 0 HB3 TRP A 2 63.317 17.301 3.289 1.00 0.00 H new ATOM 0 HD1 TRP A 2 63.032 14.703 3.485 1.00 0.00 H new ATOM 0 HE1 TRP A 2 63.335 12.982 5.387 1.00 0.00 H new ATOM 0 HE3 TRP A 2 65.590 17.645 6.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 64.549 12.917 8.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 66.312 16.733 9.003 1.00 0.00 H new ATOM 0 HH2 TRP A 2 65.796 14.372 9.613 1.00 0.00 H new ATOM 34 N GLY A 3 64.518 15.848 1.599 1.00 0.00 N ATOM 35 CA GLY A 3 64.513 14.725 0.681 1.00 0.00 C ATOM 36 C GLY A 3 63.145 14.504 0.069 1.00 0.00 C ATOM 37 O GLY A 3 62.924 13.529 -0.649 1.00 0.00 O ATOM 0 H GLY A 3 63.638 16.362 1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 3 65.241 14.900 -0.111 1.00 0.00 H new ATOM 0 HA3 GLY A 3 64.825 13.823 1.208 1.00 0.00 H new ATOM 41 N SER A 4 62.220 15.419 0.354 1.00 0.00 N ATOM 42 CA SER A 4 60.864 15.319 -0.176 1.00 0.00 C ATOM 43 C SER A 4 60.159 16.669 -0.094 1.00 0.00 C ATOM 44 O SER A 4 59.772 17.115 0.986 1.00 0.00 O ATOM 45 CB SER A 4 60.070 14.278 0.614 1.00 0.00 C ATOM 46 OG SER A 4 60.812 13.066 0.670 1.00 0.00 O ATOM 0 H SER A 4 62.385 16.233 0.946 1.00 0.00 H new ATOM 0 HA SER A 4 60.923 15.014 -1.221 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.871 14.643 1.622 1.00 0.00 H new ATOM 0 HB3 SER A 4 59.103 14.105 0.141 1.00 0.00 H new ATOM 0 HG SER A 4 61.422 13.020 -0.095 1.00 0.00 H new ATOM 52 N ILE A 5 59.998 17.316 -1.244 1.00 0.00 N ATOM 53 CA ILE A 5 59.340 18.617 -1.297 1.00 0.00 C ATOM 54 C ILE A 5 57.993 18.566 -0.574 1.00 0.00 C ATOM 55 O ILE A 5 57.652 19.467 0.190 1.00 0.00 O ATOM 56 CB ILE A 5 59.119 19.055 -2.759 1.00 0.00 C ATOM 57 CG1 ILE A 5 58.614 20.503 -2.784 1.00 0.00 C ATOM 58 CG2 ILE A 5 58.095 18.132 -3.435 1.00 0.00 C ATOM 59 CD1 ILE A 5 58.500 20.995 -4.232 1.00 0.00 C ATOM 0 H ILE A 5 60.312 16.963 -2.148 1.00 0.00 H new ATOM 0 HA ILE A 5 59.987 19.341 -0.801 1.00 0.00 H new ATOM 0 HB ILE A 5 60.062 18.990 -3.302 1.00 0.00 H new ATOM 0 HG12 ILE A 5 57.643 20.567 -2.292 1.00 0.00 H new ATOM 0 HG13 ILE A 5 59.296 21.144 -2.226 1.00 0.00 H new ATOM 0 HG21 ILE A 5 57.945 18.449 -4.467 1.00 0.00 H new ATOM 0 HG22 ILE A 5 58.464 17.106 -3.420 1.00 0.00 H new ATOM 0 HG23 ILE A 5 57.148 18.185 -2.898 1.00 0.00 H new ATOM 0 HD11 ILE A 5 58.141 22.024 -4.239 1.00 0.00 H new ATOM 0 HD12 ILE A 5 59.478 20.949 -4.710 1.00 0.00 H new ATOM 0 HD13 ILE A 5 57.800 20.362 -4.777 1.00 0.00 H new ATOM 71 N PHE A 6 57.241 17.499 -0.821 1.00 0.00 N ATOM 72 CA PHE A 6 55.935 17.321 -0.189 1.00 0.00 C ATOM 73 C PHE A 6 55.369 15.951 -0.570 1.00 0.00 C ATOM 74 O PHE A 6 54.236 15.618 -0.224 1.00 0.00 O ATOM 75 CB PHE A 6 54.967 18.450 -0.631 1.00 0.00 C ATOM 76 CG PHE A 6 54.983 19.595 0.373 1.00 0.00 C ATOM 77 CD1 PHE A 6 55.406 20.889 -0.016 1.00 0.00 C ATOM 78 CD2 PHE A 6 54.567 19.364 1.704 1.00 0.00 C ATOM 79 CE1 PHE A 6 55.413 21.943 0.923 1.00 0.00 C ATOM 80 CE2 PHE A 6 54.576 20.419 2.642 1.00 0.00 C ATOM 81 CZ PHE A 6 54.999 21.708 2.252 1.00 0.00 C ATOM 0 H PHE A 6 57.511 16.745 -1.453 1.00 0.00 H new ATOM 0 HA PHE A 6 56.047 17.372 0.894 1.00 0.00 H new ATOM 0 HB2 PHE A 6 55.255 18.819 -1.615 1.00 0.00 H new ATOM 0 HB3 PHE A 6 53.956 18.054 -0.723 1.00 0.00 H new ATOM 0 HD1 PHE A 6 55.724 21.070 -1.032 1.00 0.00 H new ATOM 0 HD2 PHE A 6 54.242 18.379 2.004 1.00 0.00 H new ATOM 0 HE1 PHE A 6 55.735 22.930 0.625 1.00 0.00 H new ATOM 0 HE2 PHE A 6 54.259 20.240 3.659 1.00 0.00 H new ATOM 0 HZ PHE A 6 55.006 22.514 2.970 1.00 0.00 H new ATOM 91 N LYS A 7 56.170 15.168 -1.284 1.00 0.00 N ATOM 92 CA LYS A 7 55.744 13.840 -1.710 1.00 0.00 C ATOM 93 C LYS A 7 55.290 13.009 -0.514 1.00 0.00 C ATOM 94 O LYS A 7 54.433 12.135 -0.647 1.00 0.00 O ATOM 95 CB LYS A 7 56.897 13.130 -2.423 1.00 0.00 C ATOM 96 CG LYS A 7 56.417 11.778 -2.958 1.00 0.00 C ATOM 97 CD LYS A 7 57.470 11.200 -3.907 1.00 0.00 C ATOM 98 CE LYS A 7 57.108 9.755 -4.255 1.00 0.00 C ATOM 99 NZ LYS A 7 57.228 8.907 -3.035 1.00 0.00 N ATOM 0 H LYS A 7 57.112 15.427 -1.578 1.00 0.00 H new ATOM 0 HA LYS A 7 54.904 13.950 -2.396 1.00 0.00 H new ATOM 0 HB2 LYS A 7 57.265 13.747 -3.243 1.00 0.00 H new ATOM 0 HB3 LYS A 7 57.729 12.985 -1.734 1.00 0.00 H new ATOM 0 HG2 LYS A 7 56.241 11.090 -2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.468 11.898 -3.481 1.00 0.00 H new ATOM 0 HD2 LYS A 7 57.525 11.801 -4.815 1.00 0.00 H new ATOM 0 HD3 LYS A 7 58.454 11.237 -3.440 1.00 0.00 H new ATOM 0 HE2 LYS A 7 56.092 9.707 -4.646 1.00 0.00 H new ATOM 0 HE3 LYS A 7 57.768 9.381 -5.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 57.404 7.921 -3.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 58.018 9.248 -2.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 56.345 8.959 -2.488 1.00 0.00 H new ATOM 113 N HIS A 8 55.868 13.286 0.654 1.00 0.00 N ATOM 114 CA HIS A 8 55.517 12.555 1.874 1.00 0.00 C ATOM 115 C HIS A 8 54.292 13.176 2.540 1.00 0.00 C ATOM 116 O HIS A 8 54.318 13.502 3.727 1.00 0.00 O ATOM 117 CB HIS A 8 56.695 12.574 2.851 1.00 0.00 C ATOM 118 CG HIS A 8 57.118 13.995 3.107 1.00 0.00 C ATOM 119 ND1 HIS A 8 56.632 15.195 2.650 1.00 0.00 N flip ATOM 120 CD2 HIS A 8 58.184 14.309 3.937 1.00 0.00 C flip ATOM 121 CE1 HIS A 8 57.383 16.237 3.187 1.00 0.00 C flip ATOM 122 NE2 HIS A 8 58.304 15.648 3.954 1.00 0.00 N flip ATOM 0 H HIS A 8 56.578 14.007 0.783 1.00 0.00 H new ATOM 0 HA HIS A 8 55.285 11.525 1.603 1.00 0.00 H new ATOM 0 HB2 HIS A 8 56.411 12.095 3.788 1.00 0.00 H new ATOM 0 HB3 HIS A 8 57.529 12.004 2.441 1.00 0.00 H new ATOM 0 HD2 HIS A 8 58.805 13.606 4.472 1.00 0.00 H new ATOM 0 HE1 HIS A 8 57.249 17.295 3.019 1.00 0.00 H new ATOM 0 HE2 HIS A 8 59.012 16.152 4.488 1.00 0.00 H new ATOM 130 N GLY A 9 53.221 13.341 1.769 1.00 0.00 N ATOM 131 CA GLY A 9 51.999 13.923 2.294 1.00 0.00 C ATOM 132 C GLY A 9 50.957 14.123 1.210 1.00 0.00 C ATOM 133 O GLY A 9 49.763 14.222 1.492 1.00 0.00 O ATOM 0 H GLY A 9 53.178 13.080 0.784 1.00 0.00 H new ATOM 0 HA2 GLY A 9 51.594 13.276 3.072 1.00 0.00 H new ATOM 0 HA3 GLY A 9 52.225 14.881 2.762 1.00 0.00 H new ATOM 137 N ARG A 10 51.417 14.184 -0.037 1.00 0.00 N ATOM 138 CA ARG A 10 50.519 14.375 -1.173 1.00 0.00 C ATOM 139 C ARG A 10 49.843 13.061 -1.561 1.00 0.00 C ATOM 140 O ARG A 10 49.054 12.505 -0.798 1.00 0.00 O ATOM 141 CB ARG A 10 51.307 14.940 -2.363 1.00 0.00 C ATOM 142 CG ARG A 10 51.710 16.390 -2.074 1.00 0.00 C ATOM 143 CD ARG A 10 52.703 16.869 -3.137 1.00 0.00 C ATOM 144 NE ARG A 10 52.851 18.348 -3.043 1.00 0.00 N ATOM 145 CZ ARG A 10 53.491 19.000 -3.977 1.00 0.00 C ATOM 146 NH1 ARG A 10 54.786 18.886 -4.080 1.00 0.00 N ATOM 147 NH2 ARG A 10 52.834 19.764 -4.806 1.00 0.00 N ATOM 0 H ARG A 10 52.403 14.104 -0.286 1.00 0.00 H new ATOM 0 HA ARG A 10 49.740 15.082 -0.887 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.195 14.335 -2.544 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.701 14.894 -3.268 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.827 17.030 -2.072 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.159 16.463 -1.083 1.00 0.00 H new ATOM 0 HD2 ARG A 10 53.669 16.386 -2.992 1.00 0.00 H new ATOM 0 HD3 ARG A 10 52.352 16.590 -4.131 1.00 0.00 H new ATOM 0 HE ARG A 10 52.453 18.851 -2.250 1.00 0.00 H new ATOM 0 HH11 ARG A 10 55.299 18.288 -3.432 1.00 0.00 H new ATOM 0 HH12 ARG A 10 55.286 19.395 -4.809 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.821 19.852 -4.725 1.00 0.00 H new ATOM 0 HH22 ARG A 10 53.333 20.273 -5.535 1.00 0.00 H new ATOM 161 N HIS A 11 50.159 12.581 -2.754 1.00 0.00 N ATOM 162 CA HIS A 11 49.596 11.340 -3.273 1.00 0.00 C ATOM 163 C HIS A 11 50.464 10.178 -2.894 1.00 0.00 C ATOM 164 O HIS A 11 51.683 10.308 -2.805 1.00 0.00 O ATOM 165 CB HIS A 11 49.450 11.417 -4.794 1.00 0.00 C ATOM 166 CG HIS A 11 48.845 10.139 -5.309 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.597 8.989 -5.497 1.00 0.00 N ATOM 168 CD2 HIS A 11 47.564 9.816 -5.682 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.771 8.036 -5.964 1.00 0.00 C ATOM 170 NE2 HIS A 11 47.520 8.486 -6.095 1.00 0.00 N ATOM 0 H HIS A 11 50.812 13.039 -3.390 1.00 0.00 H new ATOM 0 HA HIS A 11 48.608 11.197 -2.835 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.821 12.264 -5.067 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.424 11.582 -5.255 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.720 10.489 -5.659 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.081 7.030 -6.204 1.00 0.00 H new ATOM 0 HE2 HIS A 11 46.707 7.967 -6.426 1.00 0.00 H new ATOM 178 N ALA A 12 49.780 9.059 -2.652 1.00 0.00 N ATOM 179 CA ALA A 12 50.381 7.794 -2.235 1.00 0.00 C ATOM 180 C ALA A 12 50.909 7.905 -0.835 1.00 0.00 C ATOM 181 O ALA A 12 50.713 7.024 -0.005 1.00 0.00 O ATOM 182 CB ALA A 12 51.498 7.516 -3.040 1.00 0.00 C ATOM 0 H ALA A 12 48.765 9.007 -2.743 1.00 0.00 H new ATOM 0 HA ALA A 12 49.615 7.022 -2.313 1.00 0.00 H new ATOM 0 HB1 ALA A 12 51.945 6.572 -2.728 1.00 0.00 H new ATOM 0 HB2 ALA A 12 51.186 7.443 -4.082 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.230 8.317 -2.936 1.00 0.00 H new ATOM 188 N ALA A 13 51.367 9.136 -0.514 1.00 0.00 N ATOM 189 CA ALA A 13 51.573 9.405 0.857 1.00 0.00 C ATOM 190 C ALA A 13 50.112 9.214 1.260 1.00 0.00 C ATOM 191 O ALA A 13 49.699 9.284 2.416 1.00 0.00 O ATOM 192 CB ALA A 13 52.056 10.828 1.099 1.00 0.00 C ATOM 0 H ALA A 13 51.579 9.892 -1.166 1.00 0.00 H new ATOM 0 HA ALA A 13 52.323 8.813 1.381 1.00 0.00 H new ATOM 0 HB1 ALA A 13 52.200 10.987 2.168 1.00 0.00 H new ATOM 0 HB2 ALA A 13 53.001 10.985 0.578 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.314 11.533 0.724 1.00 0.00 H new ATOM 198 N LYS A 14 49.365 8.879 0.133 1.00 0.00 N ATOM 199 CA LYS A 14 47.939 8.553 0.165 1.00 0.00 C ATOM 200 C LYS A 14 47.677 7.099 -0.201 1.00 0.00 C ATOM 201 O LYS A 14 48.590 6.310 -0.333 1.00 0.00 O ATOM 202 CB LYS A 14 47.301 9.374 -0.932 1.00 0.00 C ATOM 203 CG LYS A 14 45.752 9.465 -0.805 1.00 0.00 C ATOM 204 CD LYS A 14 45.264 10.867 -1.199 1.00 0.00 C ATOM 205 CE LYS A 14 43.739 10.923 -1.099 1.00 0.00 C ATOM 206 NZ LYS A 14 43.139 10.058 -2.153 1.00 0.00 N ATOM 0 H LYS A 14 49.767 8.838 -0.803 1.00 0.00 H new ATOM 0 HA LYS A 14 47.554 8.745 1.166 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.721 10.380 -0.915 1.00 0.00 H new ATOM 0 HB3 LYS A 14 47.555 8.938 -1.898 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.284 8.717 -1.445 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.451 9.243 0.219 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.710 11.616 -0.545 1.00 0.00 H new ATOM 0 HD3 LYS A 14 45.581 11.102 -2.215 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.416 10.589 -0.113 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.394 11.950 -1.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.147 10.331 -2.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.668 10.175 -3.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.183 9.063 -1.852 1.00 0.00 H new ATOM 220 N HIS A 15 46.388 6.794 -0.408 1.00 0.00 N ATOM 221 CA HIS A 15 45.925 5.462 -0.813 1.00 0.00 C ATOM 222 C HIS A 15 46.763 4.360 -0.198 1.00 0.00 C ATOM 223 O HIS A 15 46.739 3.225 -0.667 1.00 0.00 O ATOM 224 CB HIS A 15 45.974 5.344 -2.337 1.00 0.00 C ATOM 225 CG HIS A 15 45.318 4.059 -2.765 1.00 0.00 C ATOM 226 ND1 HIS A 15 46.023 3.043 -3.392 1.00 0.00 N ATOM 227 CD2 HIS A 15 44.024 3.610 -2.663 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.157 2.044 -3.643 1.00 0.00 C ATOM 229 NE2 HIS A 15 43.925 2.338 -3.219 1.00 0.00 N ATOM 0 H HIS A 15 45.633 7.471 -0.298 1.00 0.00 H new ATOM 0 HA HIS A 15 44.902 5.345 -0.456 1.00 0.00 H new ATOM 0 HB2 HIS A 15 45.466 6.193 -2.794 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.008 5.368 -2.681 1.00 0.00 H new ATOM 0 HD2 HIS A 15 43.208 4.160 -2.219 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.426 1.117 -4.128 1.00 0.00 H new ATOM 0 HE2 HIS A 15 43.091 1.755 -3.288 1.00 0.00 H new ATOM 237 N ILE A 16 47.488 4.712 0.851 1.00 0.00 N ATOM 238 CA ILE A 16 48.336 3.782 1.546 1.00 0.00 C ATOM 239 C ILE A 16 49.087 4.504 2.600 1.00 0.00 C ATOM 240 O ILE A 16 49.100 4.128 3.772 1.00 0.00 O ATOM 241 CB ILE A 16 49.272 2.996 0.575 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.375 2.249 1.352 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.933 3.943 -0.460 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.741 1.286 2.360 1.00 0.00 C ATOM 0 H ILE A 16 47.499 5.655 1.239 1.00 0.00 H new ATOM 0 HA ILE A 16 47.714 3.023 2.021 1.00 0.00 H new ATOM 0 HB ILE A 16 48.650 2.273 0.048 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.010 1.698 0.659 1.00 0.00 H new ATOM 0 HG13 ILE A 16 51.014 2.963 1.871 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.579 3.365 -1.121 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.159 4.436 -1.048 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.527 4.694 0.061 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.526 0.762 2.905 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.125 1.848 3.062 1.00 0.00 H new ATOM 0 HD13 ILE A 16 49.121 0.562 1.831 1.00 0.00 H new ATOM 256 N GLY A 17 49.606 5.589 2.192 1.00 0.00 N ATOM 257 CA GLY A 17 50.267 6.461 3.110 1.00 0.00 C ATOM 258 C GLY A 17 49.170 7.101 3.920 1.00 0.00 C ATOM 259 O GLY A 17 49.405 7.672 4.985 1.00 0.00 O ATOM 0 H GLY A 17 49.594 5.910 1.224 1.00 0.00 H new ATOM 0 HA2 GLY A 17 50.955 5.908 3.749 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.855 7.212 2.583 1.00 0.00 H new ATOM 263 N HIS A 18 47.926 6.952 3.404 1.00 0.00 N ATOM 264 CA HIS A 18 46.747 7.476 4.098 1.00 0.00 C ATOM 265 C HIS A 18 46.185 6.390 5.021 1.00 0.00 C ATOM 266 O HIS A 18 45.885 6.659 6.182 1.00 0.00 O ATOM 267 CB HIS A 18 45.662 7.917 3.077 1.00 0.00 C ATOM 268 CG HIS A 18 45.683 9.417 2.874 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.577 10.111 2.411 1.00 0.00 N ATOM 270 CD2 HIS A 18 46.663 10.361 3.068 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.913 11.412 2.341 1.00 0.00 C ATOM 272 NE2 HIS A 18 46.173 11.619 2.731 1.00 0.00 N ATOM 0 H HIS A 18 47.725 6.479 2.523 1.00 0.00 H new ATOM 0 HA HIS A 18 47.037 8.347 4.686 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.830 7.415 2.124 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.678 7.608 3.431 1.00 0.00 H new ATOM 0 HD2 HIS A 18 47.661 10.157 3.427 1.00 0.00 H new ATOM 0 HE1 HIS A 18 44.245 12.193 2.010 1.00 0.00 H new ATOM 0 HE2 HIS A 18 46.670 12.509 2.773 1.00 0.00 H new ATOM 280 N ALA A 19 46.045 5.165 4.491 1.00 0.00 N ATOM 281 CA ALA A 19 45.513 4.045 5.278 1.00 0.00 C ATOM 282 C ALA A 19 45.114 2.896 4.352 1.00 0.00 C ATOM 283 O ALA A 19 44.403 1.980 4.764 1.00 0.00 O ATOM 284 CB ALA A 19 44.291 4.496 6.099 1.00 0.00 C ATOM 0 H ALA A 19 46.291 4.927 3.530 1.00 0.00 H new ATOM 0 HA ALA A 19 46.291 3.704 5.961 1.00 0.00 H new ATOM 0 HB1 ALA A 19 43.909 3.654 6.676 1.00 0.00 H new ATOM 0 HB2 ALA A 19 44.584 5.298 6.777 1.00 0.00 H new ATOM 0 HB3 ALA A 19 43.513 4.856 5.426 1.00 0.00 H new ATOM 290 N ALA A 20 45.556 2.959 3.102 1.00 0.00 N ATOM 291 CA ALA A 20 45.216 1.922 2.136 1.00 0.00 C ATOM 292 C ALA A 20 43.701 1.842 1.995 1.00 0.00 C ATOM 293 O ALA A 20 43.165 0.940 1.353 1.00 0.00 O ATOM 294 CB ALA A 20 45.777 0.579 2.586 1.00 0.00 C ATOM 0 H ALA A 20 46.144 3.708 2.736 1.00 0.00 H new ATOM 0 HA ALA A 20 45.655 2.170 1.170 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.516 -0.187 1.856 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.862 0.647 2.669 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.355 0.315 3.556 1.00 0.00 H new ATOM 300 N VAL A 21 43.021 2.807 2.614 1.00 0.00 N ATOM 301 CA VAL A 21 41.562 2.880 2.585 1.00 0.00 C ATOM 302 C VAL A 21 41.128 4.341 2.540 1.00 0.00 C ATOM 303 O VAL A 21 39.950 4.633 2.348 1.00 0.00 O ATOM 304 CB VAL A 21 40.960 2.225 3.845 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.422 2.289 3.793 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.419 0.763 3.923 1.00 0.00 C ATOM 0 H VAL A 21 43.464 3.556 3.147 1.00 0.00 H new ATOM 0 HA VAL A 21 41.208 2.350 1.701 1.00 0.00 H new ATOM 0 HB VAL A 21 41.302 2.763 4.729 1.00 0.00 H new ATOM 0 HG11 VAL A 21 39.008 1.824 4.688 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.103 3.330 3.745 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.065 1.759 2.910 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.996 0.296 4.812 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.081 0.228 3.036 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.507 0.726 3.976 1.00 0.00 H new ATOM 316 N ASN A 22 42.113 5.235 2.729 1.00 0.00 N ATOM 317 CA ASN A 22 41.917 6.699 2.732 1.00 0.00 C ATOM 318 C ASN A 22 41.952 7.225 4.163 1.00 0.00 C ATOM 319 O ASN A 22 42.453 8.318 4.425 1.00 0.00 O ATOM 320 CB ASN A 22 40.593 7.125 2.074 1.00 0.00 C ATOM 321 CG ASN A 22 40.622 8.629 1.783 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.126 9.461 2.658 1.00 0.00 O flip ATOM 323 ND2 ASN A 22 41.100 9.050 0.749 1.00 0.00 N flip ATOM 0 H ASN A 22 43.082 4.960 2.886 1.00 0.00 H new ATOM 0 HA ASN A 22 42.730 7.125 2.145 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.440 6.569 1.149 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.756 6.888 2.731 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.488 8.400 0.065 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.114 10.053 0.565 1.00 0.00 H new ATOM 330 N HIS A 23 41.414 6.431 5.081 1.00 0.00 N ATOM 331 CA HIS A 23 41.376 6.806 6.490 1.00 0.00 C ATOM 332 C HIS A 23 40.744 5.684 7.310 1.00 0.00 C ATOM 333 O HIS A 23 39.524 5.632 7.472 1.00 0.00 O ATOM 334 CB HIS A 23 40.574 8.100 6.668 1.00 0.00 C ATOM 335 CG HIS A 23 39.307 8.019 5.861 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.816 6.817 5.374 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.421 8.982 5.446 1.00 0.00 C ATOM 338 CE1 HIS A 23 37.683 7.086 4.700 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.397 8.391 4.713 1.00 0.00 N ATOM 0 H HIS A 23 40.998 5.523 4.875 1.00 0.00 H new ATOM 0 HA HIS A 23 42.395 6.971 6.840 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.338 8.252 7.721 1.00 0.00 H new ATOM 0 HB3 HIS A 23 41.168 8.956 6.347 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.506 10.038 5.657 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.078 6.338 4.208 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.599 8.855 4.279 1.00 0.00 H new ATOM 347 N TYR A 24 41.584 4.787 7.824 1.00 0.00 N ATOM 348 CA TYR A 24 41.111 3.657 8.629 1.00 0.00 C ATOM 349 C TYR A 24 42.097 3.367 9.755 1.00 0.00 C ATOM 350 O TYR A 24 41.984 2.357 10.450 1.00 0.00 O ATOM 351 CB TYR A 24 40.963 2.418 7.742 1.00 0.00 C ATOM 352 CG TYR A 24 40.468 1.254 8.574 1.00 0.00 C ATOM 353 CD1 TYR A 24 39.117 1.205 8.980 1.00 0.00 C ATOM 354 CD2 TYR A 24 41.354 0.215 8.944 1.00 0.00 C ATOM 355 CE1 TYR A 24 38.651 0.121 9.756 1.00 0.00 C ATOM 356 CE2 TYR A 24 40.887 -0.868 9.719 1.00 0.00 C ATOM 357 CZ TYR A 24 39.536 -0.916 10.125 1.00 0.00 C ATOM 358 OH TYR A 24 39.053 -2.034 10.773 1.00 0.00 O ATOM 0 H TYR A 24 42.596 4.819 7.699 1.00 0.00 H new ATOM 0 HA TYR A 24 40.143 3.911 9.061 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.264 2.621 6.930 1.00 0.00 H new ATOM 0 HB3 TYR A 24 41.920 2.170 7.284 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.439 1.997 8.697 1.00 0.00 H new ATOM 0 HD2 TYR A 24 42.388 0.251 8.633 1.00 0.00 H new ATOM 0 HE1 TYR A 24 37.617 0.085 10.067 1.00 0.00 H new ATOM 0 HE2 TYR A 24 41.564 -1.661 10.002 1.00 0.00 H new ATOM 0 HH TYR A 24 39.792 -2.652 10.955 1.00 0.00 H new ATOM 368 N LEU A 25 43.062 4.263 9.926 1.00 0.00 N ATOM 369 CA LEU A 25 44.067 4.099 10.971 1.00 0.00 C ATOM 370 C LEU A 25 44.735 2.731 10.850 1.00 0.00 C ATOM 371 O LEU A 25 45.318 2.226 11.810 1.00 0.00 O ATOM 372 CB LEU A 25 43.412 4.240 12.356 1.00 0.00 C ATOM 373 CG LEU A 25 43.135 5.720 12.666 1.00 0.00 C ATOM 374 CD1 LEU A 25 42.312 6.353 11.534 1.00 0.00 C ATOM 375 CD2 LEU A 25 42.361 5.818 13.985 1.00 0.00 C ATOM 0 H LEU A 25 43.170 5.104 9.360 1.00 0.00 H new ATOM 0 HA LEU A 25 44.825 4.873 10.854 1.00 0.00 H new ATOM 0 HB2 LEU A 25 42.480 3.675 12.385 1.00 0.00 H new ATOM 0 HB3 LEU A 25 44.065 3.817 13.120 1.00 0.00 H new ATOM 0 HG LEU A 25 44.081 6.255 12.752 1.00 0.00 H new ATOM 0 HD11 LEU A 25 42.122 7.401 11.765 1.00 0.00 H new ATOM 0 HD12 LEU A 25 42.866 6.282 10.598 1.00 0.00 H new ATOM 0 HD13 LEU A 25 41.363 5.826 11.435 1.00 0.00 H new ATOM 0 HD21 LEU A 25 42.160 6.865 14.212 1.00 0.00 H new ATOM 0 HD22 LEU A 25 41.418 5.279 13.894 1.00 0.00 H new ATOM 0 HD23 LEU A 25 42.953 5.380 14.788 1.00 0.00 H new TER 387 LEU A 25