USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 206 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 26 HIS : no HE2:sc= -4.08 K(o=-4,f=-11!) USER MOD Set 1.2: A 28 TYR OH : rot 14:sc= 0.113 USER MOD Set 2.1: A 6 CYS SG : rot 124:sc= -21.6! USER MOD Set 2.2: A 25 CYS SG : rot -116:sc= -17.1! USER MOD Single : A 1 ALA N :NH3+ 175:sc= -0.174 (180deg=-0.192) USER MOD Single : A 5 ASN : amide:sc= -0.563 K(o=-0.56,f=-1.2) USER MOD Single : A 8 LYS NZ :NH3+ 157:sc= -0.0222 (180deg=-0.215) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN :FLIP amide:sc= -1.06 F(o=-3.4!,f=-1.1) USER MOD Single : A 13 LYS NZ :NH3+ -167:sc= -0.119 (180deg=-0.466) USER MOD Single : A 17 ASN : amide:sc= -1.23 X(o=-1.2,f=-1.1) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.0495 X(o=-0.05,f=-0.37) USER MOD Single : A 23 SER OG : rot 180:sc= 0.108 USER MOD Single : A 24 ASN : amide:sc= -0.968 X(o=-0.97,f=-1.1) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.938 -0.445 -2.063 1.00 11.13 N ATOM 2 CA ALA A 1 3.674 -0.615 -3.309 1.00 74.44 C ATOM 3 C ALA A 1 4.338 0.689 -3.737 1.00 60.35 C ATOM 4 O ALA A 1 4.880 0.789 -4.839 1.00 13.23 O ATOM 5 CB ALA A 1 2.746 -1.122 -4.404 1.00 43.34 C ATOM 0 H1 ALA A 1 2.427 -1.323 -1.839 1.00 11.13 H new ATOM 0 H2 ALA A 1 3.603 -0.226 -1.294 1.00 11.13 H new ATOM 0 H3 ALA A 1 2.258 0.335 -2.165 1.00 11.13 H new ATOM 0 HA ALA A 1 4.459 -1.353 -3.142 1.00 74.44 H new ATOM 0 HB1 ALA A 1 3.308 -1.245 -5.330 1.00 43.34 H new ATOM 0 HB2 ALA A 1 2.323 -2.081 -4.107 1.00 43.34 H new ATOM 0 HB3 ALA A 1 1.942 -0.403 -4.561 1.00 43.34 H new ATOM 11 N CYS A 2 4.293 1.686 -2.861 1.00 14.14 N ATOM 12 CA CYS A 2 4.889 2.985 -3.148 1.00 10.14 C ATOM 13 C CYS A 2 4.426 3.508 -4.504 1.00 43.24 C ATOM 14 O CYS A 2 5.081 3.287 -5.523 1.00 50.43 O ATOM 15 CB CYS A 2 6.415 2.886 -3.120 1.00 65.15 C ATOM 16 SG CYS A 2 7.133 2.911 -1.446 1.00 54.41 S ATOM 0 H CYS A 2 3.849 1.619 -1.945 1.00 14.14 H new ATOM 0 HA CYS A 2 4.563 3.685 -2.379 1.00 10.14 H new ATOM 0 HB2 CYS A 2 6.718 1.966 -3.619 1.00 65.15 H new ATOM 0 HB3 CYS A 2 6.832 3.713 -3.695 1.00 65.15 H new ATOM 21 N VAL A 3 3.293 4.203 -4.509 1.00 42.34 N ATOM 22 CA VAL A 3 2.743 4.759 -5.740 1.00 11.54 C ATOM 23 C VAL A 3 3.791 5.571 -6.493 1.00 11.23 C ATOM 24 O VAL A 3 3.790 5.614 -7.722 1.00 44.14 O ATOM 25 CB VAL A 3 1.523 5.656 -5.454 1.00 61.51 C ATOM 26 CG1 VAL A 3 0.299 4.808 -5.143 1.00 52.04 C ATOM 27 CG2 VAL A 3 1.822 6.614 -4.311 1.00 64.22 C ATOM 0 H VAL A 3 2.738 4.394 -3.675 1.00 42.34 H new ATOM 0 HA VAL A 3 2.429 3.916 -6.356 1.00 11.54 H new ATOM 0 HB VAL A 3 1.310 6.246 -6.346 1.00 61.51 H new ATOM 0 HG11 VAL A 3 -0.553 5.458 -4.944 1.00 52.04 H new ATOM 0 HG12 VAL A 3 0.074 4.167 -5.995 1.00 52.04 H new ATOM 0 HG13 VAL A 3 0.497 4.191 -4.267 1.00 52.04 H new ATOM 0 HG21 VAL A 3 0.949 7.240 -4.123 1.00 64.22 H new ATOM 0 HG22 VAL A 3 2.061 6.045 -3.413 1.00 64.22 H new ATOM 0 HG23 VAL A 3 2.670 7.245 -4.577 1.00 64.22 H new ATOM 37 N GLU A 4 4.684 6.213 -5.746 1.00 15.35 N ATOM 38 CA GLU A 4 5.737 7.024 -6.344 1.00 4.34 C ATOM 39 C GLU A 4 6.888 7.230 -5.363 1.00 2.41 C ATOM 40 O GLU A 4 7.456 8.318 -5.276 1.00 43.11 O ATOM 41 CB GLU A 4 5.180 8.379 -6.785 1.00 43.32 C ATOM 42 CG GLU A 4 4.672 9.232 -5.635 1.00 52.32 C ATOM 43 CD GLU A 4 3.992 10.503 -6.107 1.00 72.34 C ATOM 44 OE1 GLU A 4 3.617 10.569 -7.297 1.00 2.04 O ATOM 45 OE2 GLU A 4 3.834 11.431 -5.286 1.00 60.35 O ATOM 0 H GLU A 4 4.699 6.187 -4.726 1.00 15.35 H new ATOM 0 HA GLU A 4 6.117 6.494 -7.217 1.00 4.34 H new ATOM 0 HB2 GLU A 4 5.958 8.927 -7.316 1.00 43.32 H new ATOM 0 HB3 GLU A 4 4.366 8.215 -7.492 1.00 43.32 H new ATOM 0 HG2 GLU A 4 3.971 8.649 -5.038 1.00 52.32 H new ATOM 0 HG3 GLU A 4 5.507 9.491 -4.984 1.00 52.32 H new ATOM 52 N ASN A 5 7.225 6.177 -4.626 1.00 5.12 N ATOM 53 CA ASN A 5 8.307 6.242 -3.650 1.00 24.00 C ATOM 54 C ASN A 5 7.962 7.205 -2.518 1.00 41.02 C ATOM 55 O ASN A 5 7.836 8.411 -2.731 1.00 41.32 O ATOM 56 CB ASN A 5 9.608 6.679 -4.328 1.00 33.14 C ATOM 57 CG ASN A 5 9.739 6.130 -5.735 1.00 51.23 C ATOM 58 OD1 ASN A 5 9.289 5.022 -6.026 1.00 21.43 O ATOM 59 ND2 ASN A 5 10.358 6.906 -6.617 1.00 51.33 N ATOM 0 H ASN A 5 6.765 5.269 -4.686 1.00 5.12 H new ATOM 0 HA ASN A 5 8.442 5.246 -3.227 1.00 24.00 H new ATOM 0 HB2 ASN A 5 9.650 7.768 -4.360 1.00 33.14 H new ATOM 0 HB3 ASN A 5 10.456 6.345 -3.730 1.00 33.14 H new ATOM 0 HD21 ASN A 5 10.476 6.590 -7.580 1.00 51.33 H new ATOM 0 HD22 ASN A 5 10.715 7.818 -6.332 1.00 51.33 H new ATOM 66 N CYS A 6 7.811 6.664 -1.314 1.00 10.11 N ATOM 67 CA CYS A 6 7.481 7.474 -0.147 1.00 74.34 C ATOM 68 C CYS A 6 8.453 8.641 -0.002 1.00 22.51 C ATOM 69 O CYS A 6 8.105 9.687 0.545 1.00 45.43 O ATOM 70 CB CYS A 6 7.504 6.615 1.119 1.00 61.03 C ATOM 71 SG CYS A 6 5.871 5.980 1.617 1.00 70.13 S ATOM 0 H CYS A 6 7.912 5.668 -1.121 1.00 10.11 H new ATOM 0 HA CYS A 6 6.478 7.876 -0.287 1.00 74.34 H new ATOM 0 HB2 CYS A 6 8.177 5.772 0.961 1.00 61.03 H new ATOM 0 HB3 CYS A 6 7.918 7.204 1.937 1.00 61.03 H new ATOM 0 HG CYS A 6 5.920 4.685 1.714 1.00 70.13 H new ATOM 76 N ARG A 7 9.673 8.452 -0.495 1.00 72.12 N ATOM 77 CA ARG A 7 10.696 9.488 -0.420 1.00 20.35 C ATOM 78 C ARG A 7 10.228 10.766 -1.109 1.00 32.10 C ATOM 79 O ARG A 7 10.099 11.814 -0.476 1.00 43.34 O ATOM 80 CB ARG A 7 11.996 8.998 -1.059 1.00 63.52 C ATOM 81 CG ARG A 7 13.207 9.117 -0.147 1.00 54.35 C ATOM 82 CD ARG A 7 14.500 9.189 -0.945 1.00 34.35 C ATOM 83 NE ARG A 7 14.548 10.368 -1.804 1.00 43.50 N ATOM 84 CZ ARG A 7 15.675 10.878 -2.289 1.00 51.32 C ATOM 85 NH1 ARG A 7 16.840 10.314 -2.001 1.00 52.30 N ATOM 86 NH2 ARG A 7 15.638 11.954 -3.065 1.00 13.22 N ATOM 0 H ARG A 7 9.977 7.591 -0.950 1.00 72.12 H new ATOM 0 HA ARG A 7 10.877 9.709 0.632 1.00 20.35 H new ATOM 0 HB2 ARG A 7 11.875 7.956 -1.354 1.00 63.52 H new ATOM 0 HB3 ARG A 7 12.180 9.568 -1.970 1.00 63.52 H new ATOM 0 HG2 ARG A 7 13.111 10.008 0.473 1.00 54.35 H new ATOM 0 HG3 ARG A 7 13.241 8.261 0.528 1.00 54.35 H new ATOM 0 HD2 ARG A 7 15.348 9.205 -0.260 1.00 34.35 H new ATOM 0 HD3 ARG A 7 14.600 8.291 -1.555 1.00 34.35 H new ATOM 0 HE ARG A 7 13.669 10.825 -2.045 1.00 43.50 H new ATOM 0 HH11 ARG A 7 16.873 9.486 -1.406 1.00 52.30 H new ATOM 0 HH12 ARG A 7 17.704 10.708 -2.375 1.00 52.30 H new ATOM 0 HH21 ARG A 7 14.744 12.390 -3.290 1.00 13.22 H new ATOM 0 HH22 ARG A 7 16.504 12.345 -3.437 1.00 13.22 H new ATOM 100 N LYS A 8 9.975 10.672 -2.410 1.00 34.51 N ATOM 101 CA LYS A 8 9.520 11.819 -3.187 1.00 31.35 C ATOM 102 C LYS A 8 8.072 12.162 -2.853 1.00 12.44 C ATOM 103 O LYS A 8 7.687 13.332 -2.845 1.00 2.03 O ATOM 104 CB LYS A 8 9.655 11.533 -4.684 1.00 21.11 C ATOM 105 CG LYS A 8 9.966 12.767 -5.513 1.00 23.10 C ATOM 106 CD LYS A 8 11.353 13.309 -5.207 1.00 75.05 C ATOM 107 CE LYS A 8 12.193 13.432 -6.469 1.00 3.10 C ATOM 108 NZ LYS A 8 11.576 14.357 -7.459 1.00 52.40 N ATOM 0 H LYS A 8 10.078 9.812 -2.949 1.00 34.51 H new ATOM 0 HA LYS A 8 10.146 12.673 -2.929 1.00 31.35 H new ATOM 0 HB2 LYS A 8 10.444 10.796 -4.835 1.00 21.11 H new ATOM 0 HB3 LYS A 8 8.728 11.087 -5.045 1.00 21.11 H new ATOM 0 HG2 LYS A 8 9.896 12.522 -6.573 1.00 23.10 H new ATOM 0 HG3 LYS A 8 9.221 13.537 -5.314 1.00 23.10 H new ATOM 0 HD2 LYS A 8 11.266 14.285 -4.729 1.00 75.05 H new ATOM 0 HD3 LYS A 8 11.854 12.650 -4.498 1.00 75.05 H new ATOM 0 HE2 LYS A 8 13.189 13.791 -6.209 1.00 3.10 H new ATOM 0 HE3 LYS A 8 12.317 12.447 -6.920 1.00 3.10 H new ATOM 0 HZ1 LYS A 8 12.310 14.719 -8.100 1.00 52.40 H new ATOM 0 HZ2 LYS A 8 10.857 13.846 -8.010 1.00 52.40 H new ATOM 0 HZ3 LYS A 8 11.129 15.152 -6.960 1.00 52.40 H new ATOM 122 N TYR A 9 7.274 11.137 -2.576 1.00 70.02 N ATOM 123 CA TYR A 9 5.868 11.331 -2.242 1.00 71.13 C ATOM 124 C TYR A 9 5.719 12.198 -0.996 1.00 35.44 C ATOM 125 O TYR A 9 4.784 12.991 -0.885 1.00 15.21 O ATOM 126 CB TYR A 9 5.183 9.981 -2.023 1.00 62.34 C ATOM 127 CG TYR A 9 3.842 10.087 -1.332 1.00 65.34 C ATOM 128 CD1 TYR A 9 2.710 10.491 -2.029 1.00 61.20 C ATOM 129 CD2 TYR A 9 3.708 9.784 0.017 1.00 61.22 C ATOM 130 CE1 TYR A 9 1.483 10.590 -1.402 1.00 21.11 C ATOM 131 CE2 TYR A 9 2.485 9.879 0.652 1.00 71.43 C ATOM 132 CZ TYR A 9 1.376 10.282 -0.062 1.00 14.23 C ATOM 133 OH TYR A 9 0.156 10.379 0.568 1.00 54.24 O ATOM 0 H TYR A 9 7.577 10.163 -2.576 1.00 70.02 H new ATOM 0 HA TYR A 9 5.389 11.842 -3.077 1.00 71.13 H new ATOM 0 HB2 TYR A 9 5.048 9.491 -2.987 1.00 62.34 H new ATOM 0 HB3 TYR A 9 5.838 9.343 -1.430 1.00 62.34 H new ATOM 0 HD1 TYR A 9 2.791 10.732 -3.079 1.00 61.20 H new ATOM 0 HD2 TYR A 9 4.575 9.469 0.579 1.00 61.22 H new ATOM 0 HE1 TYR A 9 0.613 10.907 -1.958 1.00 21.11 H new ATOM 0 HE2 TYR A 9 2.398 9.639 1.701 1.00 71.43 H new ATOM 0 HH TYR A 9 0.253 10.126 1.510 1.00 54.24 H new ATOM 143 N CYS A 10 6.648 12.040 -0.059 1.00 14.02 N ATOM 144 CA CYS A 10 6.622 12.807 1.181 1.00 60.31 C ATOM 145 C CYS A 10 7.466 14.072 1.055 1.00 14.24 C ATOM 146 O CYS A 10 7.188 15.081 1.703 1.00 1.02 O ATOM 147 CB CYS A 10 7.133 11.953 2.344 1.00 52.45 C ATOM 148 SG CYS A 10 6.300 12.283 3.930 1.00 75.53 S ATOM 0 H CYS A 10 7.428 11.388 -0.135 1.00 14.02 H new ATOM 0 HA CYS A 10 5.590 13.098 1.378 1.00 60.31 H new ATOM 0 HB2 CYS A 10 7.006 10.900 2.091 1.00 52.45 H new ATOM 0 HB3 CYS A 10 8.203 12.125 2.465 1.00 52.45 H new ATOM 153 N GLN A 11 8.495 14.009 0.218 1.00 45.44 N ATOM 154 CA GLN A 11 9.379 15.150 0.008 1.00 64.13 C ATOM 155 C GLN A 11 8.661 16.263 -0.748 1.00 4.33 C ATOM 156 O GLN A 11 9.045 17.430 -0.665 1.00 42.25 O ATOM 157 CB GLN A 11 10.629 14.719 -0.762 1.00 71.31 C ATOM 158 CG GLN A 11 11.776 14.282 0.135 1.00 10.40 C ATOM 159 CD GLN A 11 12.845 13.514 -0.617 1.00 2.44 C ATOM 160 OE1 GLN A 11 13.296 12.407 -0.038 1.00 54.52 O flip ATOM 161 NE2 GLN A 11 13.262 13.911 -1.705 1.00 43.52 N flip ATOM 0 H GLN A 11 8.738 13.181 -0.326 1.00 45.44 H new ATOM 0 HA GLN A 11 9.676 15.532 0.985 1.00 64.13 H new ATOM 0 HB2 GLN A 11 10.369 13.898 -1.431 1.00 71.31 H new ATOM 0 HB3 GLN A 11 10.963 15.546 -1.388 1.00 71.31 H new ATOM 0 HG2 GLN A 11 12.224 15.160 0.599 1.00 10.40 H new ATOM 0 HG3 GLN A 11 11.386 13.660 0.940 1.00 10.40 H new ATOM 0 HE21 GLN A 11 12.887 14.767 -2.113 1.00 43.52 H new ATOM 0 HE22 GLN A 11 13.982 13.384 -2.198 1.00 43.52 H new ATOM 170 N ASP A 12 7.618 15.895 -1.483 1.00 42.11 N ATOM 171 CA ASP A 12 6.846 16.863 -2.253 1.00 54.10 C ATOM 172 C ASP A 12 5.806 17.551 -1.374 1.00 0.21 C ATOM 173 O ASP A 12 5.147 18.500 -1.800 1.00 10.14 O ATOM 174 CB ASP A 12 6.159 16.176 -3.434 1.00 35.30 C ATOM 175 CG ASP A 12 6.239 16.995 -4.707 1.00 73.22 C ATOM 176 OD1 ASP A 12 7.291 16.948 -5.377 1.00 5.22 O ATOM 177 OD2 ASP A 12 5.249 17.683 -5.034 1.00 11.35 O ATOM 0 H ASP A 12 7.287 14.933 -1.562 1.00 42.11 H new ATOM 0 HA ASP A 12 7.533 17.619 -2.632 1.00 54.10 H new ATOM 0 HB2 ASP A 12 6.620 15.203 -3.602 1.00 35.30 H new ATOM 0 HB3 ASP A 12 5.113 15.995 -3.187 1.00 35.30 H new ATOM 182 N LYS A 13 5.663 17.066 -0.145 1.00 44.22 N ATOM 183 CA LYS A 13 4.704 17.633 0.795 1.00 4.53 C ATOM 184 C LYS A 13 5.407 18.130 2.055 1.00 55.50 C ATOM 185 O LYS A 13 4.792 18.768 2.909 1.00 44.51 O ATOM 186 CB LYS A 13 3.645 16.593 1.166 1.00 64.41 C ATOM 187 CG LYS A 13 4.229 15.260 1.602 1.00 70.34 C ATOM 188 CD LYS A 13 3.183 14.158 1.574 1.00 24.41 C ATOM 189 CE LYS A 13 2.064 14.427 2.568 1.00 74.33 C ATOM 190 NZ LYS A 13 2.589 14.722 3.929 1.00 4.52 N ATOM 0 H LYS A 13 6.200 16.281 0.223 1.00 44.22 H new ATOM 0 HA LYS A 13 4.218 18.481 0.312 1.00 4.53 H new ATOM 0 HB2 LYS A 13 3.025 16.989 1.970 1.00 64.41 H new ATOM 0 HB3 LYS A 13 2.991 16.431 0.309 1.00 64.41 H new ATOM 0 HG2 LYS A 13 5.058 14.993 0.947 1.00 70.34 H new ATOM 0 HG3 LYS A 13 4.636 15.352 2.609 1.00 70.34 H new ATOM 0 HD2 LYS A 13 2.767 14.075 0.570 1.00 24.41 H new ATOM 0 HD3 LYS A 13 3.654 13.202 1.804 1.00 24.41 H new ATOM 0 HE2 LYS A 13 1.464 15.268 2.220 1.00 74.33 H new ATOM 0 HE3 LYS A 13 1.403 13.561 2.614 1.00 74.33 H new ATOM 0 HZ1 LYS A 13 1.811 14.682 4.618 1.00 4.52 H new ATOM 0 HZ2 LYS A 13 3.312 14.019 4.182 1.00 4.52 H new ATOM 0 HZ3 LYS A 13 3.012 15.672 3.940 1.00 4.52 H new ATOM 204 N GLY A 14 6.698 17.835 2.163 1.00 24.41 N ATOM 205 CA GLY A 14 7.463 18.260 3.321 1.00 55.40 C ATOM 206 C GLY A 14 8.020 17.092 4.110 1.00 74.03 C ATOM 207 O GLY A 14 7.366 16.579 5.017 1.00 12.24 O ATOM 0 H GLY A 14 7.229 17.309 1.469 1.00 24.41 H new ATOM 0 HA2 GLY A 14 8.284 18.899 2.995 1.00 55.40 H new ATOM 0 HA3 GLY A 14 6.828 18.863 3.970 1.00 55.40 H new ATOM 211 N ALA A 15 9.230 16.669 3.762 1.00 64.21 N ATOM 212 CA ALA A 15 9.875 15.554 4.444 1.00 22.31 C ATOM 213 C ALA A 15 11.296 15.345 3.932 1.00 24.25 C ATOM 214 O ALA A 15 11.570 15.517 2.745 1.00 42.53 O ATOM 215 CB ALA A 15 9.057 14.283 4.268 1.00 12.13 C ATOM 0 H ALA A 15 9.784 17.082 3.011 1.00 64.21 H new ATOM 0 HA ALA A 15 9.931 15.793 5.506 1.00 22.31 H new ATOM 0 HB1 ALA A 15 9.551 13.458 4.782 1.00 12.13 H new ATOM 0 HB2 ALA A 15 8.062 14.429 4.688 1.00 12.13 H new ATOM 0 HB3 ALA A 15 8.972 14.049 3.207 1.00 12.13 H new ATOM 221 N ARG A 16 12.197 14.973 4.836 1.00 1.13 N ATOM 222 CA ARG A 16 13.591 14.743 4.476 1.00 31.30 C ATOM 223 C ARG A 16 13.738 13.459 3.665 1.00 33.51 C ATOM 224 O ARG A 16 14.335 13.457 2.590 1.00 72.05 O ATOM 225 CB ARG A 16 14.459 14.667 5.733 1.00 31.44 C ATOM 226 CG ARG A 16 15.454 15.809 5.857 1.00 70.14 C ATOM 227 CD ARG A 16 14.849 16.998 6.586 1.00 3.23 C ATOM 228 NE ARG A 16 14.777 18.183 5.736 1.00 54.04 N ATOM 229 CZ ARG A 16 15.807 18.990 5.510 1.00 1.44 C ATOM 230 NH1 ARG A 16 16.983 18.741 6.070 1.00 42.44 N ATOM 231 NH2 ARG A 16 15.662 20.049 4.724 1.00 44.30 N ATOM 0 H ARG A 16 11.986 14.825 5.823 1.00 1.13 H new ATOM 0 HA ARG A 16 13.925 15.580 3.863 1.00 31.30 H new ATOM 0 HB2 ARG A 16 13.813 14.663 6.611 1.00 31.44 H new ATOM 0 HB3 ARG A 16 15.002 13.722 5.733 1.00 31.44 H new ATOM 0 HG2 ARG A 16 16.339 15.465 6.392 1.00 70.14 H new ATOM 0 HG3 ARG A 16 15.781 16.118 4.864 1.00 70.14 H new ATOM 0 HD2 ARG A 16 13.849 16.740 6.933 1.00 3.23 H new ATOM 0 HD3 ARG A 16 15.445 17.222 7.471 1.00 3.23 H new ATOM 0 HE ARG A 16 13.886 18.403 5.291 1.00 54.04 H new ATOM 0 HH11 ARG A 16 17.098 17.928 6.676 1.00 42.44 H new ATOM 0 HH12 ARG A 16 17.773 19.362 5.895 1.00 42.44 H new ATOM 0 HH21 ARG A 16 14.759 20.244 4.293 1.00 44.30 H new ATOM 0 HH22 ARG A 16 16.454 20.668 4.551 1.00 44.30 H new ATOM 245 N ASN A 17 13.189 12.368 4.190 1.00 70.54 N ATOM 246 CA ASN A 17 13.260 11.076 3.515 1.00 12.50 C ATOM 247 C ASN A 17 11.937 10.327 3.635 1.00 34.41 C ATOM 248 O ASN A 17 11.049 10.729 4.385 1.00 14.42 O ATOM 249 CB ASN A 17 14.392 10.232 4.102 1.00 5.15 C ATOM 250 CG ASN A 17 14.845 9.135 3.158 1.00 3.05 C ATOM 251 OD1 ASN A 17 15.634 9.374 2.244 1.00 51.11 O ATOM 252 ND2 ASN A 17 14.346 7.924 3.377 1.00 65.23 N ATOM 0 H ASN A 17 12.691 12.352 5.080 1.00 70.54 H new ATOM 0 HA ASN A 17 13.461 11.256 2.459 1.00 12.50 H new ATOM 0 HB2 ASN A 17 15.238 10.877 4.337 1.00 5.15 H new ATOM 0 HB3 ASN A 17 14.061 9.786 5.040 1.00 5.15 H new ATOM 0 HD21 ASN A 17 14.614 7.145 2.775 1.00 65.23 H new ATOM 0 HD22 ASN A 17 13.695 7.772 4.147 1.00 65.23 H new ATOM 259 N GLY A 18 11.813 9.232 2.890 1.00 11.12 N ATOM 260 CA GLY A 18 10.596 8.443 2.928 1.00 73.21 C ATOM 261 C GLY A 18 10.764 7.086 2.273 1.00 11.10 C ATOM 262 O GLY A 18 11.501 6.946 1.297 1.00 42.31 O ATOM 0 H GLY A 18 12.534 8.878 2.261 1.00 11.12 H new ATOM 0 HA2 GLY A 18 10.287 8.307 3.964 1.00 73.21 H new ATOM 0 HA3 GLY A 18 9.797 8.989 2.426 1.00 73.21 H new ATOM 266 N LYS A 19 10.080 6.082 2.811 1.00 0.24 N ATOM 267 CA LYS A 19 10.157 4.729 2.274 1.00 35.23 C ATOM 268 C LYS A 19 8.877 3.953 2.570 1.00 21.22 C ATOM 269 O LYS A 19 7.990 4.442 3.269 1.00 14.54 O ATOM 270 CB LYS A 19 11.361 3.991 2.864 1.00 12.30 C ATOM 271 CG LYS A 19 12.048 4.749 3.987 1.00 51.01 C ATOM 272 CD LYS A 19 13.278 4.011 4.487 1.00 63.44 C ATOM 273 CE LYS A 19 12.900 2.768 5.278 1.00 15.33 C ATOM 274 NZ LYS A 19 13.973 1.737 5.240 1.00 44.31 N ATOM 0 H LYS A 19 9.466 6.180 3.619 1.00 0.24 H new ATOM 0 HA LYS A 19 10.277 4.800 1.193 1.00 35.23 H new ATOM 0 HB2 LYS A 19 11.034 3.021 3.238 1.00 12.30 H new ATOM 0 HB3 LYS A 19 12.084 3.800 2.071 1.00 12.30 H new ATOM 0 HG2 LYS A 19 12.335 5.740 3.636 1.00 51.01 H new ATOM 0 HG3 LYS A 19 11.349 4.893 4.811 1.00 51.01 H new ATOM 0 HD2 LYS A 19 13.903 3.728 3.640 1.00 63.44 H new ATOM 0 HD3 LYS A 19 13.872 4.676 5.114 1.00 63.44 H new ATOM 0 HE2 LYS A 19 12.698 3.044 6.313 1.00 15.33 H new ATOM 0 HE3 LYS A 19 11.979 2.348 4.875 1.00 15.33 H new ATOM 0 HZ1 LYS A 19 13.676 0.906 5.791 1.00 44.31 H new ATOM 0 HZ2 LYS A 19 14.148 1.454 4.255 1.00 44.31 H new ATOM 0 HZ3 LYS A 19 14.846 2.129 5.648 1.00 44.31 H new ATOM 288 N CYS A 20 8.789 2.740 2.035 1.00 20.21 N ATOM 289 CA CYS A 20 7.619 1.895 2.242 1.00 0.13 C ATOM 290 C CYS A 20 7.792 1.020 3.480 1.00 3.14 C ATOM 291 O CYS A 20 8.890 0.541 3.765 1.00 21.25 O ATOM 292 CB CYS A 20 7.374 1.017 1.014 1.00 62.33 C ATOM 293 SG CYS A 20 6.318 1.789 -0.254 1.00 45.21 S ATOM 0 H CYS A 20 9.515 2.320 1.454 1.00 20.21 H new ATOM 0 HA CYS A 20 6.756 2.543 2.395 1.00 0.13 H new ATOM 0 HB2 CYS A 20 8.334 0.762 0.566 1.00 62.33 H new ATOM 0 HB3 CYS A 20 6.914 0.082 1.335 1.00 62.33 H new ATOM 298 N ILE A 21 6.702 0.816 4.211 1.00 15.54 N ATOM 299 CA ILE A 21 6.733 -0.002 5.417 1.00 15.54 C ATOM 300 C ILE A 21 5.605 -1.028 5.415 1.00 52.14 C ATOM 301 O ILE A 21 4.599 -0.858 4.727 1.00 13.34 O ATOM 302 CB ILE A 21 6.621 0.863 6.687 1.00 4.11 C ATOM 303 CG1 ILE A 21 6.954 0.031 7.928 1.00 52.44 C ATOM 304 CG2 ILE A 21 5.227 1.460 6.801 1.00 34.00 C ATOM 305 CD1 ILE A 21 7.644 0.821 9.017 1.00 0.25 C ATOM 0 H ILE A 21 5.786 1.206 3.989 1.00 15.54 H new ATOM 0 HA ILE A 21 7.692 -0.520 5.422 1.00 15.54 H new ATOM 0 HB ILE A 21 7.339 1.680 6.617 1.00 4.11 H new ATOM 0 HG12 ILE A 21 6.034 -0.396 8.327 1.00 52.44 H new ATOM 0 HG13 ILE A 21 7.592 -0.803 7.636 1.00 52.44 H new ATOM 0 HG21 ILE A 21 5.164 2.068 7.703 1.00 34.00 H new ATOM 0 HG22 ILE A 21 5.025 2.082 5.929 1.00 34.00 H new ATOM 0 HG23 ILE A 21 4.491 0.658 6.852 1.00 34.00 H new ATOM 0 HD11 ILE A 21 7.850 0.168 9.865 1.00 0.25 H new ATOM 0 HD12 ILE A 21 8.581 1.226 8.635 1.00 0.25 H new ATOM 0 HD13 ILE A 21 6.999 1.640 9.337 1.00 0.25 H new ATOM 317 N ASN A 22 5.780 -2.093 6.190 1.00 72.44 N ATOM 318 CA ASN A 22 4.776 -3.148 6.278 1.00 50.32 C ATOM 319 C ASN A 22 3.369 -2.558 6.314 1.00 44.20 C ATOM 320 O ASN A 22 2.552 -2.821 5.432 1.00 40.20 O ATOM 321 CB ASN A 22 5.014 -4.004 7.523 1.00 60.41 C ATOM 322 CG ASN A 22 4.559 -5.439 7.333 1.00 3.33 C ATOM 323 OD1 ASN A 22 4.871 -6.072 6.325 1.00 74.13 O ATOM 324 ND2 ASN A 22 3.818 -5.958 8.305 1.00 2.44 N ATOM 0 H ASN A 22 6.607 -2.249 6.766 1.00 72.44 H new ATOM 0 HA ASN A 22 4.865 -3.776 5.391 1.00 50.32 H new ATOM 0 HB2 ASN A 22 6.075 -3.992 7.772 1.00 60.41 H new ATOM 0 HB3 ASN A 22 4.483 -3.566 8.369 1.00 60.41 H new ATOM 0 HD21 ASN A 22 3.483 -6.919 8.233 1.00 2.44 H new ATOM 0 HD22 ASN A 22 3.584 -5.396 9.123 1.00 2.44 H new ATOM 331 N SER A 23 3.095 -1.758 7.340 1.00 60.51 N ATOM 332 CA SER A 23 1.787 -1.133 7.493 1.00 35.44 C ATOM 333 C SER A 23 1.358 -0.445 6.201 1.00 64.01 C ATOM 334 O SER A 23 0.203 -0.539 5.788 1.00 65.21 O ATOM 335 CB SER A 23 1.813 -0.120 8.639 1.00 20.45 C ATOM 336 OG SER A 23 2.799 -0.461 9.598 1.00 2.14 O ATOM 0 H SER A 23 3.761 -1.528 8.077 1.00 60.51 H new ATOM 0 HA SER A 23 1.064 -1.915 7.725 1.00 35.44 H new ATOM 0 HB2 SER A 23 2.014 0.876 8.244 1.00 20.45 H new ATOM 0 HB3 SER A 23 0.834 -0.081 9.117 1.00 20.45 H new ATOM 0 HG SER A 23 2.797 0.202 10.319 1.00 2.14 H new ATOM 342 N ASN A 24 2.299 0.248 5.567 1.00 22.41 N ATOM 343 CA ASN A 24 2.021 0.953 4.322 1.00 55.15 C ATOM 344 C ASN A 24 3.213 1.807 3.902 1.00 52.53 C ATOM 345 O ASN A 24 3.985 1.426 3.022 1.00 23.41 O ATOM 346 CB ASN A 24 0.778 1.832 4.476 1.00 10.42 C ATOM 347 CG ASN A 24 -0.428 1.261 3.755 1.00 2.41 C ATOM 348 OD1 ASN A 24 -0.334 0.842 2.601 1.00 0.43 O ATOM 349 ND2 ASN A 24 -1.569 1.243 4.434 1.00 61.10 N ATOM 0 H ASN A 24 3.261 0.336 5.896 1.00 22.41 H new ATOM 0 HA ASN A 24 1.838 0.210 3.546 1.00 55.15 H new ATOM 0 HB2 ASN A 24 0.545 1.944 5.535 1.00 10.42 H new ATOM 0 HB3 ASN A 24 0.991 2.828 4.089 1.00 10.42 H new ATOM 0 HD21 ASN A 24 -2.414 0.871 4.001 1.00 61.10 H new ATOM 0 HD22 ASN A 24 -1.600 1.601 5.389 1.00 61.10 H new ATOM 356 N CYS A 25 3.357 2.966 4.537 1.00 34.31 N ATOM 357 CA CYS A 25 4.454 3.875 4.231 1.00 41.20 C ATOM 358 C CYS A 25 4.868 4.664 5.470 1.00 41.43 C ATOM 359 O CYS A 25 4.119 4.751 6.443 1.00 54.50 O ATOM 360 CB CYS A 25 4.050 4.837 3.112 1.00 61.24 C ATOM 361 SG CYS A 25 5.320 5.053 1.823 1.00 14.32 S ATOM 0 H CYS A 25 2.727 3.297 5.267 1.00 34.31 H new ATOM 0 HA CYS A 25 5.305 3.280 3.900 1.00 41.20 H new ATOM 0 HB2 CYS A 25 3.134 4.473 2.647 1.00 61.24 H new ATOM 0 HB3 CYS A 25 3.821 5.809 3.548 1.00 61.24 H new ATOM 0 HG CYS A 25 5.736 6.285 1.826 1.00 14.32 H new ATOM 366 N HIS A 26 6.066 5.238 5.426 1.00 44.21 N ATOM 367 CA HIS A 26 6.580 6.021 6.544 1.00 44.30 C ATOM 368 C HIS A 26 7.645 7.007 6.073 1.00 42.13 C ATOM 369 O HIS A 26 8.528 6.656 5.289 1.00 11.12 O ATOM 370 CB HIS A 26 7.162 5.099 7.616 1.00 75.43 C ATOM 371 CG HIS A 26 8.378 4.350 7.166 1.00 61.22 C ATOM 372 ND1 HIS A 26 8.484 3.764 5.922 1.00 41.10 N ATOM 373 CD2 HIS A 26 9.546 4.094 7.801 1.00 14.12 C ATOM 374 CE1 HIS A 26 9.664 3.179 5.812 1.00 15.23 C ATOM 375 NE2 HIS A 26 10.327 3.365 6.939 1.00 2.11 N ATOM 0 H HIS A 26 6.699 5.176 4.628 1.00 44.21 H new ATOM 0 HA HIS A 26 5.751 6.585 6.971 1.00 44.30 H new ATOM 0 HB2 HIS A 26 7.415 5.692 8.495 1.00 75.43 H new ATOM 0 HB3 HIS A 26 6.398 4.384 7.923 1.00 75.43 H new ATOM 0 HD1 HIS A 26 7.764 3.780 5.200 1.00 41.10 H new ATOM 0 HD2 HIS A 26 9.814 4.405 8.800 1.00 14.12 H new ATOM 0 HE1 HIS A 26 10.025 2.641 4.948 1.00 15.23 H new ATOM 383 N CYS A 27 7.556 8.242 6.555 1.00 53.35 N ATOM 384 CA CYS A 27 8.510 9.280 6.182 1.00 32.23 C ATOM 385 C CYS A 27 9.510 9.528 7.308 1.00 40.12 C ATOM 386 O CYS A 27 9.395 8.956 8.392 1.00 11.31 O ATOM 387 CB CYS A 27 7.776 10.578 5.842 1.00 50.43 C ATOM 388 SG CYS A 27 6.326 10.352 4.762 1.00 22.02 S ATOM 0 H CYS A 27 6.832 8.549 7.205 1.00 53.35 H new ATOM 0 HA CYS A 27 9.056 8.939 5.303 1.00 32.23 H new ATOM 0 HB2 CYS A 27 7.455 11.055 6.768 1.00 50.43 H new ATOM 0 HB3 CYS A 27 8.474 11.261 5.357 1.00 50.43 H new ATOM 393 N TYR A 28 10.490 10.384 7.042 1.00 3.11 N ATOM 394 CA TYR A 28 11.512 10.707 8.031 1.00 61.11 C ATOM 395 C TYR A 28 11.809 12.203 8.039 1.00 40.31 C ATOM 396 O TYR A 28 12.238 12.768 7.032 1.00 10.14 O ATOM 397 CB TYR A 28 12.794 9.923 7.745 1.00 31.21 C ATOM 398 CG TYR A 28 12.661 8.436 7.987 1.00 51.13 C ATOM 399 CD1 TYR A 28 11.948 7.631 7.107 1.00 60.30 C ATOM 400 CD2 TYR A 28 13.247 7.837 9.095 1.00 50.02 C ATOM 401 CE1 TYR A 28 11.823 6.272 7.324 1.00 42.02 C ATOM 402 CE2 TYR A 28 13.129 6.479 9.319 1.00 54.12 C ATOM 403 CZ TYR A 28 12.416 5.701 8.431 1.00 74.12 C ATOM 404 OH TYR A 28 12.294 4.348 8.651 1.00 2.02 O ATOM 0 H TYR A 28 10.599 10.867 6.150 1.00 3.11 H new ATOM 0 HA TYR A 28 11.133 10.425 9.013 1.00 61.11 H new ATOM 0 HB2 TYR A 28 13.088 10.089 6.709 1.00 31.21 H new ATOM 0 HB3 TYR A 28 13.596 10.314 8.371 1.00 31.21 H new ATOM 0 HD1 TYR A 28 11.484 8.075 6.239 1.00 60.30 H new ATOM 0 HD2 TYR A 28 13.804 8.444 9.793 1.00 50.02 H new ATOM 0 HE1 TYR A 28 11.264 5.660 6.631 1.00 42.02 H new ATOM 0 HE2 TYR A 28 13.592 6.029 10.185 1.00 54.12 H new ATOM 0 HH TYR A 28 11.961 3.913 7.838 1.00 2.02 H new ATOM 414 N TYR A 29 11.578 12.839 9.182 1.00 42.30 N ATOM 415 CA TYR A 29 11.819 14.270 9.322 1.00 13.55 C ATOM 416 C TYR A 29 13.132 14.533 10.054 1.00 53.13 C ATOM 417 O TYR A 29 14.077 15.070 9.479 1.00 71.14 O ATOM 418 CB TYR A 29 10.662 14.932 10.074 1.00 23.12 C ATOM 419 CG TYR A 29 9.298 14.508 9.580 1.00 33.54 C ATOM 420 CD1 TYR A 29 9.030 14.405 8.221 1.00 43.44 C ATOM 421 CD2 TYR A 29 8.276 14.210 10.473 1.00 34.41 C ATOM 422 CE1 TYR A 29 7.785 14.019 7.765 1.00 72.33 C ATOM 423 CE2 TYR A 29 7.028 13.821 10.026 1.00 33.22 C ATOM 424 CZ TYR A 29 6.787 13.727 8.671 1.00 1.03 C ATOM 425 OH TYR A 29 5.545 13.341 8.222 1.00 11.41 O ATOM 0 H TYR A 29 11.224 12.386 10.025 1.00 42.30 H new ATOM 0 HA TYR A 29 11.889 14.700 8.323 1.00 13.55 H new ATOM 0 HB2 TYR A 29 10.745 14.694 11.134 1.00 23.12 H new ATOM 0 HB3 TYR A 29 10.752 16.014 9.982 1.00 23.12 H new ATOM 0 HD1 TYR A 29 9.809 14.631 7.508 1.00 43.44 H new ATOM 0 HD2 TYR A 29 8.460 14.284 11.535 1.00 34.41 H new ATOM 0 HE1 TYR A 29 7.594 13.946 6.705 1.00 72.33 H new ATOM 0 HE2 TYR A 29 6.245 13.592 10.734 1.00 33.22 H new ATOM 0 HH TYR A 29 4.958 13.172 8.988 1.00 11.41 H new TER 435 TYR A 29