USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 4 CYS SG : rot 44:sc= -3.16 USER MOD Set 1.2: A 9 CYS SG : rot -96:sc= -0.257 USER MOD Set 1.3: A 22 HIS :FLIP no HD1:sc= -9.4! C(o=-17!,f=-14!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -1.6 K(o=-14,f=-20!) USER MOD Single : A 3 GLN : amide:sc= -0.379 K(o=-0.38,f=-3.3!) USER MOD Single : A 5 THR OG1 : rot -49:sc= 1.05 USER MOD Single : A 8 CYS SG : rot -11:sc= 0.615 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N GLN A 3 23.529 5.099 -2.953 1.00 0.00 N ATOM 22 CA GLN A 3 22.235 5.775 -3.264 1.00 0.00 C ATOM 23 C GLN A 3 21.146 4.715 -3.475 1.00 0.00 C ATOM 24 O GLN A 3 21.152 4.013 -4.466 1.00 0.00 O ATOM 25 CB GLN A 3 22.491 6.550 -4.557 1.00 0.00 C ATOM 26 CG GLN A 3 21.156 6.971 -5.173 1.00 0.00 C ATOM 27 CD GLN A 3 21.225 8.443 -5.586 1.00 0.00 C ATOM 28 OE1 GLN A 3 22.264 9.065 -5.487 1.00 0.00 O ATOM 29 NE2 GLN A 3 20.155 9.029 -6.048 1.00 0.00 N ATOM 0 HA GLN A 3 21.899 6.434 -2.463 1.00 0.00 H new ATOM 0 HB2 GLN A 3 23.102 7.429 -4.352 1.00 0.00 H new ATOM 0 HB3 GLN A 3 23.049 5.931 -5.260 1.00 0.00 H new ATOM 0 HG2 GLN A 3 20.931 6.349 -6.040 1.00 0.00 H new ATOM 0 HG3 GLN A 3 20.349 6.821 -4.456 1.00 0.00 H new ATOM 0 HE21 GLN A 3 19.283 8.507 -6.131 1.00 0.00 H new ATOM 0 HE22 GLN A 3 20.190 10.010 -6.326 1.00 0.00 H new ATOM 38 N CYS A 4 20.216 4.575 -2.567 1.00 0.00 N ATOM 39 CA CYS A 4 19.161 3.536 -2.770 1.00 0.00 C ATOM 40 C CYS A 4 18.274 3.895 -3.963 1.00 0.00 C ATOM 41 O CYS A 4 18.275 5.009 -4.447 1.00 0.00 O ATOM 42 CB CYS A 4 18.320 3.514 -1.493 1.00 0.00 C ATOM 43 SG CYS A 4 17.283 2.025 -1.511 1.00 0.00 S ATOM 0 H CYS A 4 20.140 5.122 -1.710 1.00 0.00 H new ATOM 0 HA CYS A 4 19.611 2.564 -2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 4 18.965 3.515 -0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 4 17.699 4.408 -1.433 1.00 0.00 H new ATOM 0 HG CYS A 4 17.992 1.007 -1.899 1.00 0.00 H new ATOM 48 N THR A 5 17.506 2.949 -4.426 1.00 0.00 N ATOM 49 CA THR A 5 16.596 3.203 -5.576 1.00 0.00 C ATOM 50 C THR A 5 15.704 1.982 -5.779 1.00 0.00 C ATOM 51 O THR A 5 15.349 1.625 -6.885 1.00 0.00 O ATOM 52 CB THR A 5 17.511 3.421 -6.782 1.00 0.00 C ATOM 53 OG1 THR A 5 16.723 3.532 -7.959 1.00 0.00 O ATOM 54 CG2 THR A 5 18.470 2.237 -6.918 1.00 0.00 C ATOM 0 H THR A 5 17.470 2.001 -4.052 1.00 0.00 H new ATOM 0 HA THR A 5 15.946 4.064 -5.421 1.00 0.00 H new ATOM 0 HB THR A 5 18.085 4.337 -6.641 1.00 0.00 H new ATOM 0 HG1 THR A 5 16.084 2.790 -7.996 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.122 2.393 -7.778 1.00 0.00 H new ATOM 0 HG22 THR A 5 19.075 2.153 -6.015 1.00 0.00 H new ATOM 0 HG23 THR A 5 17.898 1.320 -7.058 1.00 0.00 H new ATOM 62 N PHE A 6 15.356 1.338 -4.704 1.00 0.00 N ATOM 63 CA PHE A 6 14.500 0.125 -4.792 1.00 0.00 C ATOM 64 C PHE A 6 13.267 0.267 -3.900 1.00 0.00 C ATOM 65 O PHE A 6 13.307 0.897 -2.862 1.00 0.00 O ATOM 66 CB PHE A 6 15.384 -1.002 -4.270 1.00 0.00 C ATOM 67 CG PHE A 6 14.561 -2.260 -4.122 1.00 0.00 C ATOM 68 CD1 PHE A 6 13.858 -2.500 -2.933 1.00 0.00 C ATOM 69 CD2 PHE A 6 14.501 -3.186 -5.170 1.00 0.00 C ATOM 70 CE1 PHE A 6 13.096 -3.666 -2.795 1.00 0.00 C ATOM 71 CE2 PHE A 6 13.739 -4.352 -5.031 1.00 0.00 C ATOM 72 CZ PHE A 6 13.036 -4.592 -3.843 1.00 0.00 C ATOM 0 H PHE A 6 15.631 1.602 -3.758 1.00 0.00 H new ATOM 0 HA PHE A 6 14.141 -0.049 -5.806 1.00 0.00 H new ATOM 0 HB2 PHE A 6 16.213 -1.176 -4.956 1.00 0.00 H new ATOM 0 HB3 PHE A 6 15.818 -0.723 -3.310 1.00 0.00 H new ATOM 0 HD1 PHE A 6 13.904 -1.786 -2.124 1.00 0.00 H new ATOM 0 HD2 PHE A 6 15.043 -3.001 -6.086 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.554 -3.851 -1.879 1.00 0.00 H new ATOM 0 HE2 PHE A 6 13.693 -5.067 -5.839 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.448 -5.491 -3.736 1.00 0.00 H new ATOM 96 N CYS A 8 9.885 1.301 -1.958 1.00 0.00 N ATOM 97 CA CYS A 8 9.610 2.652 -1.405 1.00 0.00 C ATOM 98 C CYS A 8 10.736 3.030 -0.442 1.00 0.00 C ATOM 99 O CYS A 8 10.839 4.156 0.004 1.00 0.00 O ATOM 100 CB CYS A 8 8.281 2.519 -0.661 1.00 0.00 C ATOM 101 SG CYS A 8 7.942 0.769 -0.340 1.00 0.00 S ATOM 0 HA CYS A 8 9.556 3.424 -2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.321 3.071 0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.476 2.954 -1.253 1.00 0.00 H new ATOM 0 HG CYS A 8 8.776 0.035 -1.014 1.00 0.00 H new ATOM 105 N CYS A 9 11.590 2.090 -0.130 1.00 0.00 N ATOM 106 CA CYS A 9 12.722 2.379 0.789 1.00 0.00 C ATOM 107 C CYS A 9 13.557 3.518 0.217 1.00 0.00 C ATOM 108 O CYS A 9 13.654 4.583 0.794 1.00 0.00 O ATOM 109 CB CYS A 9 13.543 1.086 0.823 1.00 0.00 C ATOM 110 SG CYS A 9 15.150 1.413 1.590 1.00 0.00 S ATOM 0 H CYS A 9 11.549 1.131 -0.476 1.00 0.00 H new ATOM 0 HA CYS A 9 12.392 2.677 1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.010 0.318 1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.682 0.704 -0.188 1.00 0.00 H new ATOM 0 HG CYS A 9 16.037 1.628 0.664 1.00 0.00 H new ATOM 115 N GLY A 10 14.147 3.292 -0.926 1.00 0.00 N ATOM 116 CA GLY A 10 14.981 4.350 -1.574 1.00 0.00 C ATOM 117 C GLY A 10 15.727 5.168 -0.513 1.00 0.00 C ATOM 118 O GLY A 10 15.641 6.379 -0.479 1.00 0.00 O ATOM 0 H GLY A 10 14.088 2.415 -1.443 1.00 0.00 H new ATOM 0 HA2 GLY A 10 15.696 3.891 -2.257 1.00 0.00 H new ATOM 0 HA3 GLY A 10 14.347 5.007 -2.170 1.00 0.00 H new ATOM 122 N LYS A 11 16.461 4.519 0.351 1.00 0.00 N ATOM 123 CA LYS A 11 17.211 5.265 1.404 1.00 0.00 C ATOM 124 C LYS A 11 18.467 5.907 0.808 1.00 0.00 C ATOM 125 O LYS A 11 18.701 5.853 -0.382 1.00 0.00 O ATOM 126 CB LYS A 11 17.591 4.209 2.442 1.00 0.00 C ATOM 127 CG LYS A 11 17.092 4.645 3.820 1.00 0.00 C ATOM 128 CD LYS A 11 18.188 4.406 4.860 1.00 0.00 C ATOM 129 CE LYS A 11 17.792 5.068 6.182 1.00 0.00 C ATOM 130 NZ LYS A 11 18.554 4.329 7.226 1.00 0.00 N ATOM 0 H LYS A 11 16.574 3.506 0.374 1.00 0.00 H new ATOM 0 HA LYS A 11 16.619 6.071 1.838 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.155 3.247 2.174 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.673 4.075 2.461 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.817 5.700 3.802 1.00 0.00 H new ATOM 0 HG3 LYS A 11 16.195 4.086 4.087 1.00 0.00 H new ATOM 0 HD2 LYS A 11 18.337 3.336 5.007 1.00 0.00 H new ATOM 0 HD3 LYS A 11 19.135 4.814 4.506 1.00 0.00 H new ATOM 0 HE2 LYS A 11 18.046 6.128 6.184 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.718 4.997 6.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 18.335 4.726 8.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 18.287 3.324 7.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 19.573 4.420 7.041 1.00 0.00 H new ATOM 144 N ARG A 12 19.275 6.516 1.629 1.00 0.00 N ATOM 145 CA ARG A 12 20.516 7.163 1.112 1.00 0.00 C ATOM 146 C ARG A 12 21.753 6.390 1.580 1.00 0.00 C ATOM 147 O ARG A 12 22.048 6.328 2.757 1.00 0.00 O ATOM 148 CB ARG A 12 20.506 8.570 1.711 1.00 0.00 C ATOM 149 CG ARG A 12 21.013 9.572 0.673 1.00 0.00 C ATOM 150 CD ARG A 12 21.047 10.972 1.289 1.00 0.00 C ATOM 151 NE ARG A 12 20.051 11.759 0.510 1.00 0.00 N ATOM 152 CZ ARG A 12 20.455 12.608 -0.396 1.00 0.00 C ATOM 153 NH1 ARG A 12 21.602 12.430 -0.992 1.00 0.00 N ATOM 154 NH2 ARG A 12 19.711 13.634 -0.705 1.00 0.00 N ATOM 0 H ARG A 12 19.131 6.595 2.636 1.00 0.00 H new ATOM 0 HA ARG A 12 20.548 7.182 0.023 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.497 8.835 2.025 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.135 8.602 2.600 1.00 0.00 H new ATOM 0 HG2 ARG A 12 22.009 9.288 0.334 1.00 0.00 H new ATOM 0 HG3 ARG A 12 20.364 9.564 -0.203 1.00 0.00 H new ATOM 0 HD2 ARG A 12 20.788 10.944 2.347 1.00 0.00 H new ATOM 0 HD3 ARG A 12 22.042 11.411 1.216 1.00 0.00 H new ATOM 0 HE ARG A 12 19.054 11.635 0.684 1.00 0.00 H new ATOM 0 HH11 ARG A 12 22.183 11.627 -0.750 1.00 0.00 H new ATOM 0 HH12 ARG A 12 21.917 13.093 -1.700 1.00 0.00 H new ATOM 0 HH21 ARG A 12 18.814 13.773 -0.239 1.00 0.00 H new ATOM 0 HH22 ARG A 12 20.026 14.298 -1.413 1.00 0.00 H new ATOM 168 N PHE A 13 22.479 5.801 0.668 1.00 0.00 N ATOM 169 CA PHE A 13 23.696 5.038 1.066 1.00 0.00 C ATOM 170 C PHE A 13 24.906 5.972 1.136 1.00 0.00 C ATOM 171 O PHE A 13 25.227 6.660 0.188 1.00 0.00 O ATOM 172 CB PHE A 13 23.890 3.989 -0.027 1.00 0.00 C ATOM 173 CG PHE A 13 22.634 3.173 -0.192 1.00 0.00 C ATOM 174 CD1 PHE A 13 21.676 3.147 0.825 1.00 0.00 C ATOM 175 CD2 PHE A 13 22.431 2.438 -1.367 1.00 0.00 C ATOM 176 CE1 PHE A 13 20.517 2.388 0.668 1.00 0.00 C ATOM 177 CE2 PHE A 13 21.270 1.677 -1.523 1.00 0.00 C ATOM 178 CZ PHE A 13 20.313 1.651 -0.506 1.00 0.00 C ATOM 0 H PHE A 13 22.282 5.815 -0.333 1.00 0.00 H new ATOM 0 HA PHE A 13 23.590 4.581 2.050 1.00 0.00 H new ATOM 0 HB2 PHE A 13 24.142 4.476 -0.969 1.00 0.00 H new ATOM 0 HB3 PHE A 13 24.725 3.337 0.228 1.00 0.00 H new ATOM 0 HD1 PHE A 13 21.833 3.714 1.731 1.00 0.00 H new ATOM 0 HD2 PHE A 13 23.172 2.460 -2.152 1.00 0.00 H new ATOM 0 HE1 PHE A 13 19.775 2.368 1.453 1.00 0.00 H new ATOM 0 HE2 PHE A 13 21.113 1.110 -2.428 1.00 0.00 H new ATOM 0 HZ PHE A 13 19.415 1.062 -0.625 1.00 0.00 H new ATOM 188 N SER A 14 25.580 6.003 2.253 1.00 0.00 N ATOM 189 CA SER A 14 26.767 6.896 2.381 1.00 0.00 C ATOM 190 C SER A 14 27.960 6.302 1.628 1.00 0.00 C ATOM 191 O SER A 14 28.302 6.734 0.546 1.00 0.00 O ATOM 192 CB SER A 14 27.055 6.956 3.881 1.00 0.00 C ATOM 193 OG SER A 14 26.051 7.733 4.520 1.00 0.00 O ATOM 0 H SER A 14 25.361 5.450 3.081 1.00 0.00 H new ATOM 0 HA SER A 14 26.588 7.885 1.960 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.074 5.950 4.300 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.037 7.394 4.057 1.00 0.00 H new ATOM 0 HG SER A 14 26.231 7.773 5.483 1.00 0.00 H new ATOM 199 N LEU A 15 28.595 5.313 2.194 1.00 0.00 N ATOM 200 CA LEU A 15 29.765 4.688 1.512 1.00 0.00 C ATOM 201 C LEU A 15 29.567 3.177 1.407 1.00 0.00 C ATOM 202 O LEU A 15 28.557 2.640 1.816 1.00 0.00 O ATOM 203 CB LEU A 15 30.965 5.017 2.401 1.00 0.00 C ATOM 204 CG LEU A 15 30.864 4.237 3.712 1.00 0.00 C ATOM 205 CD1 LEU A 15 32.147 3.432 3.927 1.00 0.00 C ATOM 206 CD2 LEU A 15 30.677 5.215 4.874 1.00 0.00 C ATOM 0 H LEU A 15 28.355 4.910 3.100 1.00 0.00 H new ATOM 0 HA LEU A 15 29.900 5.060 0.496 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.892 4.763 1.886 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.996 6.087 2.605 1.00 0.00 H new ATOM 0 HG LEU A 15 30.012 3.559 3.666 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.075 2.876 4.862 1.00 0.00 H new ATOM 0 HD12 LEU A 15 32.282 2.735 3.100 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.999 4.110 3.973 1.00 0.00 H new ATOM 0 HD21 LEU A 15 30.605 4.660 5.809 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.529 5.893 4.920 1.00 0.00 H new ATOM 0 HD23 LEU A 15 29.764 5.790 4.722 1.00 0.00 H new ATOM 218 N ASP A 16 30.522 2.493 0.849 1.00 0.00 N ATOM 219 CA ASP A 16 30.398 1.017 0.695 1.00 0.00 C ATOM 220 C ASP A 16 29.870 0.378 1.982 1.00 0.00 C ATOM 221 O ASP A 16 28.946 -0.409 1.960 1.00 0.00 O ATOM 222 CB ASP A 16 31.818 0.549 0.396 1.00 0.00 C ATOM 223 CG ASP A 16 31.929 -0.958 0.636 1.00 0.00 C ATOM 224 OD1 ASP A 16 31.291 -1.702 -0.090 1.00 0.00 O ATOM 225 OD2 ASP A 16 32.650 -1.342 1.542 1.00 0.00 O ATOM 0 H ASP A 16 31.389 2.893 0.490 1.00 0.00 H new ATOM 0 HA ASP A 16 29.695 0.737 -0.090 1.00 0.00 H new ATOM 0 HB2 ASP A 16 32.078 0.782 -0.637 1.00 0.00 H new ATOM 0 HB3 ASP A 16 32.527 1.081 1.031 1.00 0.00 H new ATOM 230 N PHE A 17 30.449 0.708 3.103 1.00 0.00 N ATOM 231 CA PHE A 17 29.976 0.113 4.385 1.00 0.00 C ATOM 232 C PHE A 17 28.466 0.309 4.532 1.00 0.00 C ATOM 233 O PHE A 17 27.704 -0.637 4.523 1.00 0.00 O ATOM 234 CB PHE A 17 30.726 0.870 5.475 1.00 0.00 C ATOM 235 CG PHE A 17 30.637 0.106 6.775 1.00 0.00 C ATOM 236 CD1 PHE A 17 31.107 -1.211 6.848 1.00 0.00 C ATOM 237 CD2 PHE A 17 30.085 0.716 7.907 1.00 0.00 C ATOM 238 CE1 PHE A 17 31.024 -1.917 8.054 1.00 0.00 C ATOM 239 CE2 PHE A 17 30.002 0.010 9.113 1.00 0.00 C ATOM 240 CZ PHE A 17 30.472 -1.307 9.186 1.00 0.00 C ATOM 0 H PHE A 17 31.227 1.362 3.187 1.00 0.00 H new ATOM 0 HA PHE A 17 30.162 -0.960 4.436 1.00 0.00 H new ATOM 0 HB2 PHE A 17 31.770 1.001 5.189 1.00 0.00 H new ATOM 0 HB3 PHE A 17 30.302 1.867 5.597 1.00 0.00 H new ATOM 0 HD1 PHE A 17 31.533 -1.682 5.974 1.00 0.00 H new ATOM 0 HD2 PHE A 17 29.723 1.732 7.850 1.00 0.00 H new ATOM 0 HE1 PHE A 17 31.386 -2.933 8.111 1.00 0.00 H new ATOM 0 HE2 PHE A 17 29.576 0.481 9.987 1.00 0.00 H new ATOM 0 HZ PHE A 17 30.408 -1.852 10.116 1.00 0.00 H new ATOM 250 N ASN A 18 28.027 1.530 4.664 1.00 0.00 N ATOM 251 CA ASN A 18 26.563 1.780 4.806 1.00 0.00 C ATOM 252 C ASN A 18 25.860 1.549 3.467 1.00 0.00 C ATOM 253 O ASN A 18 24.653 1.642 3.362 1.00 0.00 O ATOM 254 CB ASN A 18 26.448 3.246 5.226 1.00 0.00 C ATOM 255 CG ASN A 18 25.990 3.325 6.683 1.00 0.00 C ATOM 256 OD1 ASN A 18 26.777 3.600 7.566 1.00 0.00 O ATOM 257 ND2 ASN A 18 24.739 3.092 6.973 1.00 0.00 N ATOM 0 H ASN A 18 28.615 2.363 4.680 1.00 0.00 H new ATOM 0 HA ASN A 18 26.097 1.113 5.531 1.00 0.00 H new ATOM 0 HB2 ASN A 18 27.410 3.745 5.108 1.00 0.00 H new ATOM 0 HB3 ASN A 18 25.738 3.765 4.582 1.00 0.00 H new ATOM 0 HD21 ASN A 18 24.422 3.141 7.941 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.078 2.861 6.231 1.00 0.00 H new ATOM 264 N LEU A 19 26.609 1.248 2.441 1.00 0.00 N ATOM 265 CA LEU A 19 25.990 1.011 1.108 1.00 0.00 C ATOM 266 C LEU A 19 25.619 -0.466 0.953 1.00 0.00 C ATOM 267 O LEU A 19 24.557 -0.800 0.465 1.00 0.00 O ATOM 268 CB LEU A 19 27.075 1.407 0.102 1.00 0.00 C ATOM 269 CG LEU A 19 26.627 1.075 -1.327 1.00 0.00 C ATOM 270 CD1 LEU A 19 26.787 -0.427 -1.578 1.00 0.00 C ATOM 271 CD2 LEU A 19 25.157 1.462 -1.510 1.00 0.00 C ATOM 0 H LEU A 19 27.624 1.156 2.470 1.00 0.00 H new ATOM 0 HA LEU A 19 25.072 1.581 0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.285 2.473 0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 19 28.002 0.881 0.331 1.00 0.00 H new ATOM 0 HG LEU A 19 27.241 1.633 -2.034 1.00 0.00 H new ATOM 0 HD11 LEU A 19 26.468 -0.662 -2.594 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.833 -0.708 -1.452 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.174 -0.982 -0.868 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.842 1.225 -2.526 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.543 0.906 -0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.037 2.531 -1.333 1.00 0.00 H new ATOM 283 N LYS A 20 26.485 -1.354 1.361 1.00 0.00 N ATOM 284 CA LYS A 20 26.174 -2.806 1.230 1.00 0.00 C ATOM 285 C LYS A 20 25.440 -3.302 2.477 1.00 0.00 C ATOM 286 O LYS A 20 24.602 -4.179 2.407 1.00 0.00 O ATOM 287 CB LYS A 20 27.534 -3.493 1.094 1.00 0.00 C ATOM 288 CG LYS A 20 27.346 -5.011 1.127 1.00 0.00 C ATOM 289 CD LYS A 20 26.839 -5.493 -0.233 1.00 0.00 C ATOM 290 CE LYS A 20 27.683 -6.681 -0.701 1.00 0.00 C ATOM 291 NZ LYS A 20 26.999 -7.178 -1.927 1.00 0.00 N ATOM 0 H LYS A 20 27.391 -1.138 1.778 1.00 0.00 H new ATOM 0 HA LYS A 20 25.527 -3.016 0.378 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.012 -3.196 0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.194 -3.180 1.903 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.290 -5.500 1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.637 -5.283 1.909 1.00 0.00 H new ATOM 0 HD2 LYS A 20 25.791 -5.784 -0.160 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.895 -4.684 -0.961 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.708 -6.377 -0.916 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.734 -7.455 0.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 27.519 -7.994 -2.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 26.028 -7.466 -1.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 26.972 -6.421 -2.640 1.00 0.00 H new ATOM 305 N THR A 21 25.739 -2.742 3.616 1.00 0.00 N ATOM 306 CA THR A 21 25.050 -3.176 4.858 1.00 0.00 C ATOM 307 C THR A 21 23.549 -2.896 4.727 1.00 0.00 C ATOM 308 O THR A 21 22.745 -3.377 5.501 1.00 0.00 O ATOM 309 CB THR A 21 25.691 -2.327 5.964 1.00 0.00 C ATOM 310 OG1 THR A 21 26.800 -3.028 6.509 1.00 0.00 O ATOM 311 CG2 THR A 21 24.676 -2.042 7.072 1.00 0.00 C ATOM 0 H THR A 21 26.431 -2.003 3.738 1.00 0.00 H new ATOM 0 HA THR A 21 25.151 -4.241 5.066 1.00 0.00 H new ATOM 0 HB THR A 21 26.022 -1.380 5.538 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.213 -2.488 7.215 1.00 0.00 H new ATOM 0 HG21 THR A 21 25.145 -1.439 7.849 1.00 0.00 H new ATOM 0 HG22 THR A 21 23.826 -1.501 6.656 1.00 0.00 H new ATOM 0 HG23 THR A 21 24.332 -2.983 7.501 1.00 0.00 H new ATOM 319 N HIS A 22 23.172 -2.115 3.754 1.00 0.00 N ATOM 320 CA HIS A 22 21.730 -1.793 3.569 1.00 0.00 C ATOM 321 C HIS A 22 21.159 -2.531 2.358 1.00 0.00 C ATOM 322 O HIS A 22 20.338 -3.413 2.493 1.00 0.00 O ATOM 323 CB HIS A 22 21.688 -0.289 3.328 1.00 0.00 C ATOM 324 CG HIS A 22 20.320 0.100 2.848 1.00 0.00 C ATOM 325 ND1 HIS A 22 19.700 -0.043 1.631 1.00 0.00 N flip ATOM 326 CD2 HIS A 22 19.408 0.745 3.665 1.00 0.00 C flip ATOM 327 CE1 HIS A 22 18.428 0.513 1.692 1.00 0.00 C flip ATOM 328 NE2 HIS A 22 18.298 0.968 2.936 1.00 0.00 N flip ATOM 0 H HIS A 22 23.802 -1.685 3.077 1.00 0.00 H new ATOM 0 HA HIS A 22 21.137 -2.094 4.433 1.00 0.00 H new ATOM 0 HB2 HIS A 22 21.928 0.245 4.247 1.00 0.00 H new ATOM 0 HB3 HIS A 22 22.439 -0.007 2.590 1.00 0.00 H new ATOM 0 HD2 HIS A 22 19.559 1.019 4.699 1.00 0.00 H new ATOM 0 HE1 HIS A 22 17.698 0.565 0.897 1.00 0.00 H new ATOM 0 HE2 HIS A 22 17.461 1.429 3.293 1.00 0.00 H new ATOM 336 N VAL A 23 21.580 -2.172 1.173 1.00 0.00 N ATOM 337 CA VAL A 23 21.039 -2.855 -0.042 1.00 0.00 C ATOM 338 C VAL A 23 20.901 -4.363 0.201 1.00 0.00 C ATOM 339 O VAL A 23 20.094 -5.028 -0.419 1.00 0.00 O ATOM 340 CB VAL A 23 22.056 -2.575 -1.146 1.00 0.00 C ATOM 341 CG1 VAL A 23 22.162 -1.066 -1.371 1.00 0.00 C ATOM 342 CG2 VAL A 23 23.421 -3.128 -0.733 1.00 0.00 C ATOM 0 H VAL A 23 22.269 -1.442 0.994 1.00 0.00 H new ATOM 0 HA VAL A 23 20.046 -2.492 -0.305 1.00 0.00 H new ATOM 0 HB VAL A 23 21.733 -3.057 -2.069 1.00 0.00 H new ATOM 0 HG11 VAL A 23 22.888 -0.866 -2.159 1.00 0.00 H new ATOM 0 HG12 VAL A 23 21.189 -0.673 -1.666 1.00 0.00 H new ATOM 0 HG13 VAL A 23 22.485 -0.582 -0.449 1.00 0.00 H new ATOM 0 HG21 VAL A 23 24.148 -2.929 -1.521 1.00 0.00 H new ATOM 0 HG22 VAL A 23 23.745 -2.646 0.190 1.00 0.00 H new ATOM 0 HG23 VAL A 23 23.345 -4.204 -0.574 1.00 0.00 H new ATOM 352 N LYS A 24 21.678 -4.908 1.098 1.00 0.00 N ATOM 353 CA LYS A 24 21.588 -6.370 1.379 1.00 0.00 C ATOM 354 C LYS A 24 20.125 -6.829 1.424 1.00 0.00 C ATOM 355 O LYS A 24 19.811 -7.932 1.034 1.00 0.00 O ATOM 356 CB LYS A 24 22.248 -6.552 2.746 1.00 0.00 C ATOM 357 CG LYS A 24 22.998 -7.885 2.779 1.00 0.00 C ATOM 358 CD LYS A 24 22.258 -8.866 3.690 1.00 0.00 C ATOM 359 CE LYS A 24 22.887 -8.843 5.085 1.00 0.00 C ATOM 360 NZ LYS A 24 22.793 -10.247 5.573 1.00 0.00 N ATOM 0 H LYS A 24 22.372 -4.403 1.649 1.00 0.00 H new ATOM 0 HA LYS A 24 22.075 -6.962 0.604 1.00 0.00 H new ATOM 0 HB2 LYS A 24 22.937 -5.730 2.941 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.493 -6.528 3.532 1.00 0.00 H new ATOM 0 HG2 LYS A 24 23.076 -8.295 1.772 1.00 0.00 H new ATOM 0 HG3 LYS A 24 24.015 -7.733 3.141 1.00 0.00 H new ATOM 0 HD2 LYS A 24 21.203 -8.597 3.751 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.307 -9.872 3.274 1.00 0.00 H new ATOM 0 HE2 LYS A 24 23.923 -8.507 5.045 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.356 -8.159 5.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 23.205 -10.312 6.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.795 -10.537 5.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 23.314 -10.874 4.928 1.00 0.00 H new ATOM 374 N ILE A 25 19.227 -6.002 1.894 1.00 0.00 N ATOM 375 CA ILE A 25 17.792 -6.425 1.947 1.00 0.00 C ATOM 376 C ILE A 25 17.249 -6.573 0.529 1.00 0.00 C ATOM 377 O ILE A 25 16.855 -7.644 0.112 1.00 0.00 O ATOM 378 CB ILE A 25 17.048 -5.305 2.663 1.00 0.00 C ATOM 379 CG1 ILE A 25 17.850 -4.826 3.872 1.00 0.00 C ATOM 380 CG2 ILE A 25 15.686 -5.818 3.131 1.00 0.00 C ATOM 381 CD1 ILE A 25 18.122 -3.332 3.724 1.00 0.00 C ATOM 0 H ILE A 25 19.420 -5.062 2.240 1.00 0.00 H new ATOM 0 HA ILE A 25 17.674 -7.379 2.460 1.00 0.00 H new ATOM 0 HB ILE A 25 16.913 -4.472 1.973 1.00 0.00 H new ATOM 0 HG12 ILE A 25 17.297 -5.019 4.791 1.00 0.00 H new ATOM 0 HG13 ILE A 25 18.789 -5.375 3.943 1.00 0.00 H new ATOM 0 HG21 ILE A 25 15.152 -5.018 3.644 1.00 0.00 H new ATOM 0 HG22 ILE A 25 15.106 -6.147 2.269 1.00 0.00 H new ATOM 0 HG23 ILE A 25 15.828 -6.655 3.814 1.00 0.00 H new ATOM 0 HD11 ILE A 25 18.694 -2.980 4.582 1.00 0.00 H new ATOM 0 HD12 ILE A 25 18.690 -3.154 2.811 1.00 0.00 H new ATOM 0 HD13 ILE A 25 17.176 -2.793 3.673 1.00 0.00 H new ATOM 393 N HIS A 26 17.239 -5.507 -0.220 1.00 0.00 N ATOM 394 CA HIS A 26 16.735 -5.594 -1.619 1.00 0.00 C ATOM 395 C HIS A 26 17.374 -6.802 -2.294 1.00 0.00 C ATOM 396 O HIS A 26 16.829 -7.379 -3.214 1.00 0.00 O ATOM 397 CB HIS A 26 17.175 -4.293 -2.294 1.00 0.00 C ATOM 398 CG HIS A 26 16.845 -3.131 -1.397 1.00 0.00 C ATOM 399 ND1 HIS A 26 15.881 -3.217 -0.403 1.00 0.00 N ATOM 400 CD2 HIS A 26 17.353 -1.859 -1.318 1.00 0.00 C ATOM 401 CE1 HIS A 26 15.840 -2.029 0.226 1.00 0.00 C ATOM 402 NE2 HIS A 26 16.711 -1.168 -0.293 1.00 0.00 N ATOM 0 H HIS A 26 17.556 -4.583 0.073 1.00 0.00 H new ATOM 0 HA HIS A 26 15.653 -5.714 -1.676 1.00 0.00 H new ATOM 0 HB2 HIS A 26 18.246 -4.319 -2.496 1.00 0.00 H new ATOM 0 HB3 HIS A 26 16.672 -4.180 -3.254 1.00 0.00 H new ATOM 0 HD1 HIS A 26 15.308 -4.033 -0.188 1.00 0.00 H new ATOM 0 HD2 HIS A 26 18.129 -1.456 -1.952 1.00 0.00 H new ATOM 0 HE1 HIS A 26 15.181 -1.802 1.051 1.00 0.00 H new ATOM 410 N THR A 27 18.523 -7.197 -1.824 1.00 0.00 N ATOM 411 CA THR A 27 19.202 -8.373 -2.409 1.00 0.00 C ATOM 412 C THR A 27 18.888 -9.607 -1.554 1.00 0.00 C ATOM 413 O THR A 27 19.000 -10.731 -2.002 1.00 0.00 O ATOM 414 CB THR A 27 20.694 -8.010 -2.368 1.00 0.00 C ATOM 415 OG1 THR A 27 21.069 -7.434 -3.610 1.00 0.00 O ATOM 416 CG2 THR A 27 21.543 -9.256 -2.111 1.00 0.00 C ATOM 0 H THR A 27 19.020 -6.749 -1.054 1.00 0.00 H new ATOM 0 HA THR A 27 18.883 -8.608 -3.424 1.00 0.00 H new ATOM 0 HB THR A 27 20.862 -7.299 -1.559 1.00 0.00 H new ATOM 0 HG1 THR A 27 22.020 -7.199 -3.588 1.00 0.00 H new ATOM 0 HG21 THR A 27 22.597 -8.979 -2.085 1.00 0.00 H new ATOM 0 HG22 THR A 27 21.261 -9.698 -1.156 1.00 0.00 H new ATOM 0 HG23 THR A 27 21.377 -9.980 -2.909 1.00 0.00 H new ATOM 424 N GLY A 28 18.494 -9.402 -0.323 1.00 0.00 N ATOM 425 CA GLY A 28 18.173 -10.560 0.558 1.00 0.00 C ATOM 426 C GLY A 28 16.655 -10.696 0.692 1.00 0.00 C ATOM 427 O GLY A 28 15.956 -10.177 -0.163 1.00 0.00 O ATOM 428 OXT GLY A 28 16.218 -11.317 1.647 1.00 0.00 O ATOM 0 H GLY A 28 18.382 -8.484 0.107 1.00 0.00 H new ATOM 0 HA2 GLY A 28 18.595 -11.475 0.142 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.624 -10.419 1.540 1.00 0.00 H new