USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 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 171:sc= -1.73 USER MOD Set 1.2: A 9 CYS SG : rot 170:sc= -0.0317 USER MOD Set 1.3: A 22 HIS :FLIP no HE2:sc= -7.73! C(o=-18!,f=-15!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -5.09! C(o=-15!,f=-20!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot -49:sc= 0.333 USER MOD Single : A 8 CYS SG : rot -11:sc= 0.677 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= -0.455 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+ 157:sc= -0.164 (180deg=-0.361) USER MOD Single : A 27 THR OG1 : rot -74:sc= -0.907! USER MOD ----------------------------------------------------------------- ATOM 21 N GLN A 3 19.772 -5.550 0.173 1.00 0.00 N ATOM 22 CA GLN A 3 20.625 -5.623 -1.048 1.00 0.00 C ATOM 23 C GLN A 3 20.490 -4.326 -1.852 1.00 0.00 C ATOM 24 O GLN A 3 19.470 -3.667 -1.806 1.00 0.00 O ATOM 25 CB GLN A 3 20.081 -6.809 -1.844 1.00 0.00 C ATOM 26 CG GLN A 3 20.899 -6.980 -3.126 1.00 0.00 C ATOM 27 CD GLN A 3 20.751 -8.414 -3.638 1.00 0.00 C ATOM 28 OE1 GLN A 3 21.361 -9.325 -3.114 1.00 0.00 O ATOM 29 NE2 GLN A 3 19.961 -8.655 -4.649 1.00 0.00 N ATOM 0 HA GLN A 3 21.682 -5.747 -0.812 1.00 0.00 H new ATOM 0 HB2 GLN A 3 20.131 -7.717 -1.244 1.00 0.00 H new ATOM 0 HB3 GLN A 3 19.031 -6.646 -2.088 1.00 0.00 H new ATOM 0 HG2 GLN A 3 20.558 -6.275 -3.884 1.00 0.00 H new ATOM 0 HG3 GLN A 3 21.949 -6.758 -2.933 1.00 0.00 H new ATOM 0 HE21 GLN A 3 19.449 -7.891 -5.089 1.00 0.00 H new ATOM 0 HE22 GLN A 3 19.856 -9.607 -4.999 1.00 0.00 H new ATOM 38 N CYS A 4 21.493 -3.957 -2.600 1.00 0.00 N ATOM 39 CA CYS A 4 21.385 -2.709 -3.409 1.00 0.00 C ATOM 40 C CYS A 4 20.937 -3.042 -4.833 1.00 0.00 C ATOM 41 O CYS A 4 21.006 -4.174 -5.269 1.00 0.00 O ATOM 42 CB CYS A 4 22.789 -2.108 -3.431 1.00 0.00 C ATOM 43 SG CYS A 4 22.759 -0.571 -4.388 1.00 0.00 S ATOM 0 H CYS A 4 22.376 -4.460 -2.686 1.00 0.00 H new ATOM 0 HA CYS A 4 20.655 -2.018 -2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 4 23.130 -1.912 -2.415 1.00 0.00 H new ATOM 0 HB3 CYS A 4 23.493 -2.813 -3.873 1.00 0.00 H new ATOM 0 HG CYS A 4 23.897 0.043 -4.258 1.00 0.00 H new ATOM 48 N THR A 5 20.488 -2.061 -5.563 1.00 0.00 N ATOM 49 CA THR A 5 20.045 -2.308 -6.963 1.00 0.00 C ATOM 50 C THR A 5 19.976 -0.984 -7.718 1.00 0.00 C ATOM 51 O THR A 5 19.111 -0.764 -8.542 1.00 0.00 O ATOM 52 CB THR A 5 18.657 -2.941 -6.843 1.00 0.00 C ATOM 53 OG1 THR A 5 18.234 -3.397 -8.121 1.00 0.00 O ATOM 54 CG2 THR A 5 17.665 -1.904 -6.315 1.00 0.00 C ATOM 0 H THR A 5 20.408 -1.094 -5.249 1.00 0.00 H new ATOM 0 HA THR A 5 20.729 -2.956 -7.510 1.00 0.00 H new ATOM 0 HB THR A 5 18.700 -3.783 -6.152 1.00 0.00 H new ATOM 0 HG1 THR A 5 18.360 -2.684 -8.781 1.00 0.00 H new ATOM 0 HG21 THR A 5 16.677 -2.356 -6.230 1.00 0.00 H new ATOM 0 HG22 THR A 5 17.990 -1.556 -5.335 1.00 0.00 H new ATOM 0 HG23 THR A 5 17.620 -1.060 -7.003 1.00 0.00 H new ATOM 62 N PHE A 6 20.883 -0.099 -7.426 1.00 0.00 N ATOM 63 CA PHE A 6 20.889 1.224 -8.102 1.00 0.00 C ATOM 64 C PHE A 6 22.262 1.522 -8.700 1.00 0.00 C ATOM 65 O PHE A 6 23.284 1.235 -8.108 1.00 0.00 O ATOM 66 CB PHE A 6 20.587 2.220 -6.990 1.00 0.00 C ATOM 67 CG PHE A 6 20.773 3.625 -7.513 1.00 0.00 C ATOM 68 CD1 PHE A 6 22.054 4.190 -7.560 1.00 0.00 C ATOM 69 CD2 PHE A 6 19.667 4.362 -7.951 1.00 0.00 C ATOM 70 CE1 PHE A 6 22.227 5.492 -8.046 1.00 0.00 C ATOM 71 CE2 PHE A 6 19.840 5.664 -8.436 1.00 0.00 C ATOM 72 CZ PHE A 6 21.120 6.229 -8.483 1.00 0.00 C ATOM 0 H PHE A 6 21.627 -0.237 -6.742 1.00 0.00 H new ATOM 0 HA PHE A 6 20.170 1.267 -8.920 1.00 0.00 H new ATOM 0 HB2 PHE A 6 19.566 2.085 -6.633 1.00 0.00 H new ATOM 0 HB3 PHE A 6 21.248 2.046 -6.141 1.00 0.00 H new ATOM 0 HD1 PHE A 6 22.908 3.622 -7.222 1.00 0.00 H new ATOM 0 HD2 PHE A 6 18.679 3.926 -7.915 1.00 0.00 H new ATOM 0 HE1 PHE A 6 23.215 5.928 -8.084 1.00 0.00 H new ATOM 0 HE2 PHE A 6 18.986 6.232 -8.774 1.00 0.00 H new ATOM 0 HZ PHE A 6 21.253 7.234 -8.856 1.00 0.00 H new ATOM 96 N CYS A 8 25.797 1.493 -10.660 1.00 0.00 N ATOM 97 CA CYS A 8 26.767 0.367 -10.697 1.00 0.00 C ATOM 98 C CYS A 8 27.153 0.005 -9.262 1.00 0.00 C ATOM 99 O CYS A 8 27.776 -1.006 -9.007 1.00 0.00 O ATOM 100 CB CYS A 8 27.978 0.897 -11.466 1.00 0.00 C ATOM 101 SG CYS A 8 27.620 2.559 -12.088 1.00 0.00 S ATOM 0 HA CYS A 8 26.363 -0.527 -11.172 1.00 0.00 H new ATOM 0 HB2 CYS A 8 28.853 0.921 -10.816 1.00 0.00 H new ATOM 0 HB3 CYS A 8 28.216 0.230 -12.295 1.00 0.00 H new ATOM 0 HG CYS A 8 26.354 2.814 -11.940 1.00 0.00 H new ATOM 105 N CYS A 9 26.769 0.829 -8.320 1.00 0.00 N ATOM 106 CA CYS A 9 27.091 0.544 -6.897 1.00 0.00 C ATOM 107 C CYS A 9 26.589 -0.850 -6.539 1.00 0.00 C ATOM 108 O CYS A 9 27.351 -1.724 -6.175 1.00 0.00 O ATOM 109 CB CYS A 9 26.327 1.610 -6.103 1.00 0.00 C ATOM 110 SG CYS A 9 26.201 1.111 -4.365 1.00 0.00 S ATOM 0 H CYS A 9 26.245 1.689 -8.480 1.00 0.00 H new ATOM 0 HA CYS A 9 28.160 0.572 -6.688 1.00 0.00 H new ATOM 0 HB2 CYS A 9 26.839 2.569 -6.179 1.00 0.00 H new ATOM 0 HB3 CYS A 9 25.331 1.746 -6.525 1.00 0.00 H new ATOM 0 HG CYS A 9 25.746 2.104 -3.660 1.00 0.00 H new ATOM 115 N GLY A 10 25.305 -1.055 -6.651 1.00 0.00 N ATOM 116 CA GLY A 10 24.723 -2.392 -6.326 1.00 0.00 C ATOM 117 C GLY A 10 25.436 -2.994 -5.110 1.00 0.00 C ATOM 118 O GLY A 10 25.871 -4.129 -5.134 1.00 0.00 O ATOM 0 H GLY A 10 24.630 -0.353 -6.954 1.00 0.00 H new ATOM 0 HA2 GLY A 10 23.657 -2.293 -6.121 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.822 -3.059 -7.183 1.00 0.00 H new ATOM 122 N LYS A 11 25.557 -2.246 -4.046 1.00 0.00 N ATOM 123 CA LYS A 11 26.239 -2.778 -2.829 1.00 0.00 C ATOM 124 C LYS A 11 25.351 -3.806 -2.123 1.00 0.00 C ATOM 125 O LYS A 11 24.309 -4.188 -2.614 1.00 0.00 O ATOM 126 CB LYS A 11 26.458 -1.557 -1.935 1.00 0.00 C ATOM 127 CG LYS A 11 27.935 -1.161 -1.964 1.00 0.00 C ATOM 128 CD LYS A 11 28.641 -1.729 -0.732 1.00 0.00 C ATOM 129 CE LYS A 11 30.112 -1.994 -1.062 1.00 0.00 C ATOM 130 NZ LYS A 11 30.714 -2.463 0.217 1.00 0.00 N ATOM 0 H LYS A 11 25.213 -1.289 -3.966 1.00 0.00 H new ATOM 0 HA LYS A 11 27.174 -3.284 -3.070 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.841 -0.726 -2.278 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.151 -1.781 -0.914 1.00 0.00 H new ATOM 0 HG2 LYS A 11 28.406 -1.538 -2.872 1.00 0.00 H new ATOM 0 HG3 LYS A 11 28.031 -0.075 -1.983 1.00 0.00 H new ATOM 0 HD2 LYS A 11 28.565 -1.028 0.099 1.00 0.00 H new ATOM 0 HD3 LYS A 11 28.156 -2.653 -0.416 1.00 0.00 H new ATOM 0 HE2 LYS A 11 30.212 -2.746 -1.845 1.00 0.00 H new ATOM 0 HE3 LYS A 11 30.605 -1.091 -1.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 31.724 -2.666 0.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 30.610 -1.724 0.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 30.229 -3.327 0.532 1.00 0.00 H new ATOM 144 N ARG A 12 25.760 -4.257 -0.971 1.00 0.00 N ATOM 145 CA ARG A 12 24.941 -5.260 -0.230 1.00 0.00 C ATOM 146 C ARG A 12 24.408 -4.650 1.070 1.00 0.00 C ATOM 147 O ARG A 12 25.124 -3.986 1.793 1.00 0.00 O ATOM 148 CB ARG A 12 25.901 -6.410 0.072 1.00 0.00 C ATOM 149 CG ARG A 12 25.562 -7.606 -0.819 1.00 0.00 C ATOM 150 CD ARG A 12 26.603 -8.708 -0.614 1.00 0.00 C ATOM 151 NE ARG A 12 27.810 -8.238 -1.350 1.00 0.00 N ATOM 152 CZ ARG A 12 28.850 -9.018 -1.464 1.00 0.00 C ATOM 153 NH1 ARG A 12 28.738 -10.294 -1.214 1.00 0.00 N ATOM 154 NH2 ARG A 12 30.001 -8.523 -1.828 1.00 0.00 N ATOM 0 H ARG A 12 26.625 -3.976 -0.509 1.00 0.00 H new ATOM 0 HA ARG A 12 24.076 -5.592 -0.804 1.00 0.00 H new ATOM 0 HB2 ARG A 12 26.930 -6.094 -0.101 1.00 0.00 H new ATOM 0 HB3 ARG A 12 25.827 -6.693 1.122 1.00 0.00 H new ATOM 0 HG2 ARG A 12 24.567 -7.982 -0.578 1.00 0.00 H new ATOM 0 HG3 ARG A 12 25.543 -7.300 -1.865 1.00 0.00 H new ATOM 0 HD2 ARG A 12 26.818 -8.856 0.444 1.00 0.00 H new ATOM 0 HD3 ARG A 12 26.250 -9.663 -1.004 1.00 0.00 H new ATOM 0 HE ARG A 12 27.824 -7.306 -1.765 1.00 0.00 H new ATOM 0 HH11 ARG A 12 27.838 -10.681 -0.930 1.00 0.00 H new ATOM 0 HH12 ARG A 12 29.550 -10.904 -1.303 1.00 0.00 H new ATOM 0 HH21 ARG A 12 30.088 -7.526 -2.024 1.00 0.00 H new ATOM 0 HH22 ARG A 12 30.813 -9.133 -1.917 1.00 0.00 H new ATOM 168 N PHE A 13 23.158 -4.871 1.375 1.00 0.00 N ATOM 169 CA PHE A 13 22.589 -4.304 2.630 1.00 0.00 C ATOM 170 C PHE A 13 22.457 -5.397 3.691 1.00 0.00 C ATOM 171 O PHE A 13 22.076 -6.513 3.404 1.00 0.00 O ATOM 172 CB PHE A 13 21.214 -3.759 2.243 1.00 0.00 C ATOM 173 CG PHE A 13 21.357 -2.760 1.116 1.00 0.00 C ATOM 174 CD1 PHE A 13 22.597 -2.160 0.860 1.00 0.00 C ATOM 175 CD2 PHE A 13 20.246 -2.429 0.332 1.00 0.00 C ATOM 176 CE1 PHE A 13 22.725 -1.233 -0.179 1.00 0.00 C ATOM 177 CE2 PHE A 13 20.374 -1.499 -0.706 1.00 0.00 C ATOM 178 CZ PHE A 13 21.613 -0.902 -0.962 1.00 0.00 C ATOM 0 H PHE A 13 22.508 -5.418 0.811 1.00 0.00 H new ATOM 0 HA PHE A 13 23.225 -3.526 3.053 1.00 0.00 H new ATOM 0 HB2 PHE A 13 20.562 -4.577 1.936 1.00 0.00 H new ATOM 0 HB3 PHE A 13 20.745 -3.284 3.105 1.00 0.00 H new ATOM 0 HD1 PHE A 13 23.455 -2.414 1.466 1.00 0.00 H new ATOM 0 HD2 PHE A 13 19.290 -2.891 0.528 1.00 0.00 H new ATOM 0 HE1 PHE A 13 23.682 -0.773 -0.377 1.00 0.00 H new ATOM 0 HE2 PHE A 13 19.516 -1.242 -1.310 1.00 0.00 H new ATOM 0 HZ PHE A 13 21.712 -0.185 -1.764 1.00 0.00 H new ATOM 188 N SER A 14 22.773 -5.083 4.916 1.00 0.00 N ATOM 189 CA SER A 14 22.667 -6.102 5.999 1.00 0.00 C ATOM 190 C SER A 14 21.301 -6.003 6.684 1.00 0.00 C ATOM 191 O SER A 14 20.596 -6.981 6.830 1.00 0.00 O ATOM 192 CB SER A 14 23.785 -5.753 6.980 1.00 0.00 C ATOM 193 OG SER A 14 23.743 -4.361 7.264 1.00 0.00 O ATOM 0 H SER A 14 23.100 -4.164 5.215 1.00 0.00 H new ATOM 0 HA SER A 14 22.760 -7.120 5.621 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.670 -6.327 7.899 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.753 -6.020 6.556 1.00 0.00 H new ATOM 0 HG SER A 14 24.458 -4.134 7.894 1.00 0.00 H new ATOM 199 N LEU A 15 20.924 -4.827 7.103 1.00 0.00 N ATOM 200 CA LEU A 15 19.604 -4.661 7.776 1.00 0.00 C ATOM 201 C LEU A 15 19.018 -3.287 7.445 1.00 0.00 C ATOM 202 O LEU A 15 19.616 -2.500 6.739 1.00 0.00 O ATOM 203 CB LEU A 15 19.905 -4.773 9.272 1.00 0.00 C ATOM 204 CG LEU A 15 18.744 -5.475 9.978 1.00 0.00 C ATOM 205 CD1 LEU A 15 18.664 -6.929 9.511 1.00 0.00 C ATOM 206 CD2 LEU A 15 18.973 -5.439 11.491 1.00 0.00 C ATOM 0 H LEU A 15 21.473 -3.973 7.009 1.00 0.00 H new ATOM 0 HA LEU A 15 18.875 -5.405 7.453 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.829 -5.331 9.427 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.057 -3.781 9.698 1.00 0.00 H new ATOM 0 HG LEU A 15 17.811 -4.965 9.737 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.836 -7.428 10.015 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.502 -6.957 8.433 1.00 0.00 H new ATOM 0 HD13 LEU A 15 19.596 -7.440 9.751 1.00 0.00 H new ATOM 0 HD21 LEU A 15 18.146 -5.939 11.996 1.00 0.00 H new ATOM 0 HD22 LEU A 15 19.906 -5.949 11.730 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.030 -4.403 11.826 1.00 0.00 H new ATOM 218 N ASP A 16 17.849 -2.995 7.944 1.00 0.00 N ATOM 219 CA ASP A 16 17.222 -1.675 7.652 1.00 0.00 C ATOM 220 C ASP A 16 18.204 -0.542 7.959 1.00 0.00 C ATOM 221 O ASP A 16 18.441 0.324 7.141 1.00 0.00 O ATOM 222 CB ASP A 16 16.005 -1.609 8.572 1.00 0.00 C ATOM 223 CG ASP A 16 15.524 -0.160 8.689 1.00 0.00 C ATOM 224 OD1 ASP A 16 15.605 0.552 7.702 1.00 0.00 O ATOM 225 OD2 ASP A 16 15.083 0.212 9.764 1.00 0.00 O ATOM 0 H ASP A 16 17.300 -3.613 8.542 1.00 0.00 H new ATOM 0 HA ASP A 16 16.943 -1.568 6.604 1.00 0.00 H new ATOM 0 HB2 ASP A 16 15.206 -2.237 8.179 1.00 0.00 H new ATOM 0 HB3 ASP A 16 16.261 -1.998 9.558 1.00 0.00 H new ATOM 230 N PHE A 17 18.784 -0.538 9.126 1.00 0.00 N ATOM 231 CA PHE A 17 19.751 0.544 9.457 1.00 0.00 C ATOM 232 C PHE A 17 20.740 0.714 8.303 1.00 0.00 C ATOM 233 O PHE A 17 20.858 1.775 7.725 1.00 0.00 O ATOM 234 CB PHE A 17 20.467 0.074 10.720 1.00 0.00 C ATOM 235 CG PHE A 17 20.879 1.272 11.542 1.00 0.00 C ATOM 236 CD1 PHE A 17 21.188 2.482 10.909 1.00 0.00 C ATOM 237 CD2 PHE A 17 20.951 1.173 12.936 1.00 0.00 C ATOM 238 CE1 PHE A 17 21.570 3.593 11.670 1.00 0.00 C ATOM 239 CE2 PHE A 17 21.334 2.284 13.698 1.00 0.00 C ATOM 240 CZ PHE A 17 21.643 3.494 13.065 1.00 0.00 C ATOM 0 H PHE A 17 18.632 -1.231 9.859 1.00 0.00 H new ATOM 0 HA PHE A 17 19.265 1.507 9.613 1.00 0.00 H new ATOM 0 HB2 PHE A 17 19.811 -0.572 11.303 1.00 0.00 H new ATOM 0 HB3 PHE A 17 21.344 -0.517 10.455 1.00 0.00 H new ATOM 0 HD1 PHE A 17 21.132 2.558 9.833 1.00 0.00 H new ATOM 0 HD2 PHE A 17 20.711 0.240 13.424 1.00 0.00 H new ATOM 0 HE1 PHE A 17 21.808 4.526 11.181 1.00 0.00 H new ATOM 0 HE2 PHE A 17 21.391 2.207 14.774 1.00 0.00 H new ATOM 0 HZ PHE A 17 21.938 4.351 13.653 1.00 0.00 H new ATOM 250 N ASN A 18 21.439 -0.330 7.952 1.00 0.00 N ATOM 251 CA ASN A 18 22.404 -0.229 6.823 1.00 0.00 C ATOM 252 C ASN A 18 21.634 -0.127 5.505 1.00 0.00 C ATOM 253 O ASN A 18 22.182 0.215 4.476 1.00 0.00 O ATOM 254 CB ASN A 18 23.217 -1.523 6.874 1.00 0.00 C ATOM 255 CG ASN A 18 24.710 -1.189 6.888 1.00 0.00 C ATOM 256 OD1 ASN A 18 25.418 -1.560 7.803 1.00 0.00 O ATOM 257 ND2 ASN A 18 25.220 -0.498 5.906 1.00 0.00 N ATOM 0 H ASN A 18 21.384 -1.246 8.397 1.00 0.00 H new ATOM 0 HA ASN A 18 23.046 0.649 6.895 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.953 -2.095 7.763 1.00 0.00 H new ATOM 0 HB3 ASN A 18 22.981 -2.147 6.012 1.00 0.00 H new ATOM 0 HD21 ASN A 18 26.214 -0.269 5.906 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.625 -0.187 5.138 1.00 0.00 H new ATOM 264 N LEU A 19 20.362 -0.420 5.536 1.00 0.00 N ATOM 265 CA LEU A 19 19.543 -0.339 4.294 1.00 0.00 C ATOM 266 C LEU A 19 19.325 1.122 3.902 1.00 0.00 C ATOM 267 O LEU A 19 19.568 1.517 2.779 1.00 0.00 O ATOM 268 CB LEU A 19 18.209 -0.993 4.655 1.00 0.00 C ATOM 269 CG LEU A 19 17.378 -1.191 3.386 1.00 0.00 C ATOM 270 CD1 LEU A 19 16.873 0.169 2.896 1.00 0.00 C ATOM 271 CD2 LEU A 19 18.248 -1.825 2.300 1.00 0.00 C ATOM 0 H LEU A 19 19.854 -0.713 6.371 1.00 0.00 H new ATOM 0 HA LEU A 19 20.026 -0.831 3.450 1.00 0.00 H new ATOM 0 HB2 LEU A 19 18.382 -1.952 5.142 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.666 -0.369 5.364 1.00 0.00 H new ATOM 0 HG LEU A 19 16.532 -1.843 3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.280 0.033 1.992 1.00 0.00 H new ATOM 0 HD12 LEU A 19 16.256 0.628 3.669 1.00 0.00 H new ATOM 0 HD13 LEU A 19 17.723 0.816 2.679 1.00 0.00 H new ATOM 0 HD21 LEU A 19 17.656 -1.966 1.396 1.00 0.00 H new ATOM 0 HD22 LEU A 19 19.092 -1.171 2.082 1.00 0.00 H new ATOM 0 HD23 LEU A 19 18.617 -2.790 2.647 1.00 0.00 H new ATOM 283 N LYS A 20 18.867 1.930 4.821 1.00 0.00 N ATOM 284 CA LYS A 20 18.637 3.365 4.495 1.00 0.00 C ATOM 285 C LYS A 20 19.952 4.136 4.598 1.00 0.00 C ATOM 286 O LYS A 20 20.212 5.045 3.835 1.00 0.00 O ATOM 287 CB LYS A 20 17.637 3.859 5.541 1.00 0.00 C ATOM 288 CG LYS A 20 16.443 4.510 4.840 1.00 0.00 C ATOM 289 CD LYS A 20 15.226 4.474 5.766 1.00 0.00 C ATOM 290 CE LYS A 20 13.962 4.783 4.960 1.00 0.00 C ATOM 291 NZ LYS A 20 12.835 4.352 5.834 1.00 0.00 N ATOM 0 H LYS A 20 18.644 1.659 5.779 1.00 0.00 H new ATOM 0 HA LYS A 20 18.260 3.507 3.482 1.00 0.00 H new ATOM 0 HB2 LYS A 20 17.300 3.026 6.159 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.116 4.576 6.207 1.00 0.00 H new ATOM 0 HG2 LYS A 20 16.681 5.540 4.575 1.00 0.00 H new ATOM 0 HG3 LYS A 20 16.222 3.984 3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 20 15.141 3.493 6.234 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.345 5.201 6.569 1.00 0.00 H new ATOM 0 HE2 LYS A 20 13.894 5.845 4.723 1.00 0.00 H new ATOM 0 HE3 LYS A 20 13.956 4.244 4.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.932 4.532 5.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.922 3.336 6.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.863 4.887 6.725 1.00 0.00 H new ATOM 305 N THR A 21 20.790 3.772 5.527 1.00 0.00 N ATOM 306 CA THR A 21 22.090 4.472 5.666 1.00 0.00 C ATOM 307 C THR A 21 22.864 4.353 4.351 1.00 0.00 C ATOM 308 O THR A 21 23.797 5.089 4.096 1.00 0.00 O ATOM 309 CB THR A 21 22.799 3.732 6.806 1.00 0.00 C ATOM 310 OG1 THR A 21 22.428 4.317 8.047 1.00 0.00 O ATOM 311 CG2 THR A 21 24.313 3.824 6.634 1.00 0.00 C ATOM 0 H THR A 21 20.628 3.019 6.195 1.00 0.00 H new ATOM 0 HA THR A 21 21.996 5.536 5.882 1.00 0.00 H new ATOM 0 HB THR A 21 22.504 2.683 6.788 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.878 3.845 8.779 1.00 0.00 H new ATOM 0 HG21 THR A 21 24.805 3.295 7.450 1.00 0.00 H new ATOM 0 HG22 THR A 21 24.599 3.373 5.684 1.00 0.00 H new ATOM 0 HG23 THR A 21 24.618 4.871 6.645 1.00 0.00 H new ATOM 319 N HIS A 22 22.477 3.430 3.513 1.00 0.00 N ATOM 320 CA HIS A 22 23.184 3.261 2.213 1.00 0.00 C ATOM 321 C HIS A 22 22.368 3.871 1.073 1.00 0.00 C ATOM 322 O HIS A 22 22.736 4.876 0.504 1.00 0.00 O ATOM 323 CB HIS A 22 23.314 1.755 2.006 1.00 0.00 C ATOM 324 CG HIS A 22 23.851 1.510 0.628 1.00 0.00 C ATOM 325 ND1 HIS A 22 23.246 1.495 -0.605 1.00 0.00 N flip ATOM 326 CD2 HIS A 22 25.195 1.290 0.394 1.00 0.00 C flip ATOM 327 CE1 HIS A 22 24.205 1.276 -1.587 1.00 0.00 C flip ATOM 328 NE2 HIS A 22 25.360 1.161 -0.935 1.00 0.00 N flip ATOM 0 H HIS A 22 21.702 2.786 3.673 1.00 0.00 H new ATOM 0 HA HIS A 22 24.153 3.759 2.222 1.00 0.00 H new ATOM 0 HB2 HIS A 22 23.980 1.326 2.754 1.00 0.00 H new ATOM 0 HB3 HIS A 22 22.345 1.271 2.127 1.00 0.00 H new ATOM 0 HD1 HIS A 22 22.248 1.624 -0.774 1.00 0.00 H new ATOM 0 HD2 HIS A 22 25.972 1.232 1.142 1.00 0.00 H new ATOM 0 HE1 HIS A 22 24.047 1.213 -2.653 1.00 0.00 H new ATOM 336 N VAL A 23 21.264 3.267 0.725 1.00 0.00 N ATOM 337 CA VAL A 23 20.444 3.822 -0.392 1.00 0.00 C ATOM 338 C VAL A 23 20.331 5.347 -0.273 1.00 0.00 C ATOM 339 O VAL A 23 20.100 6.037 -1.246 1.00 0.00 O ATOM 340 CB VAL A 23 19.073 3.166 -0.246 1.00 0.00 C ATOM 341 CG1 VAL A 23 19.226 1.646 -0.312 1.00 0.00 C ATOM 342 CG2 VAL A 23 18.460 3.560 1.099 1.00 0.00 C ATOM 0 H VAL A 23 20.896 2.421 1.161 1.00 0.00 H new ATOM 0 HA VAL A 23 20.890 3.618 -1.365 1.00 0.00 H new ATOM 0 HB VAL A 23 18.422 3.501 -1.053 1.00 0.00 H new ATOM 0 HG11 VAL A 23 18.248 1.177 -0.208 1.00 0.00 H new ATOM 0 HG12 VAL A 23 19.663 1.366 -1.271 1.00 0.00 H new ATOM 0 HG13 VAL A 23 19.877 1.310 0.495 1.00 0.00 H new ATOM 0 HG21 VAL A 23 17.481 3.092 1.204 1.00 0.00 H new ATOM 0 HG22 VAL A 23 19.110 3.226 1.907 1.00 0.00 H new ATOM 0 HG23 VAL A 23 18.351 4.644 1.146 1.00 0.00 H new ATOM 352 N LYS A 24 20.487 5.880 0.910 1.00 0.00 N ATOM 353 CA LYS A 24 20.381 7.359 1.083 1.00 0.00 C ATOM 354 C LYS A 24 21.103 8.095 -0.050 1.00 0.00 C ATOM 355 O LYS A 24 20.683 9.152 -0.471 1.00 0.00 O ATOM 356 CB LYS A 24 21.039 7.656 2.432 1.00 0.00 C ATOM 357 CG LYS A 24 22.546 7.400 2.355 1.00 0.00 C ATOM 358 CD LYS A 24 23.269 8.704 2.011 1.00 0.00 C ATOM 359 CE LYS A 24 23.059 9.718 3.137 1.00 0.00 C ATOM 360 NZ LYS A 24 22.299 10.836 2.511 1.00 0.00 N ATOM 0 H LYS A 24 20.683 5.356 1.763 1.00 0.00 H new ATOM 0 HA LYS A 24 19.345 7.696 1.055 1.00 0.00 H new ATOM 0 HB2 LYS A 24 20.853 8.692 2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.596 7.030 3.206 1.00 0.00 H new ATOM 0 HG2 LYS A 24 22.908 7.011 3.307 1.00 0.00 H new ATOM 0 HG3 LYS A 24 22.759 6.644 1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 24 24.333 8.516 1.871 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.890 9.105 1.071 1.00 0.00 H new ATOM 0 HE2 LYS A 24 22.504 9.278 3.966 1.00 0.00 H new ATOM 0 HE3 LYS A 24 24.011 10.064 3.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.787 11.363 3.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 22.959 11.475 2.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 21.619 10.452 1.824 1.00 0.00 H new ATOM 374 N ILE A 25 22.176 7.550 -0.555 1.00 0.00 N ATOM 375 CA ILE A 25 22.897 8.238 -1.670 1.00 0.00 C ATOM 376 C ILE A 25 22.045 8.181 -2.933 1.00 0.00 C ATOM 377 O ILE A 25 21.653 9.193 -3.479 1.00 0.00 O ATOM 378 CB ILE A 25 24.186 7.456 -1.886 1.00 0.00 C ATOM 379 CG1 ILE A 25 24.826 7.117 -0.542 1.00 0.00 C ATOM 380 CG2 ILE A 25 25.159 8.297 -2.714 1.00 0.00 C ATOM 381 CD1 ILE A 25 24.983 5.603 -0.435 1.00 0.00 C ATOM 0 H ILE A 25 22.584 6.666 -0.249 1.00 0.00 H new ATOM 0 HA ILE A 25 23.098 9.284 -1.438 1.00 0.00 H new ATOM 0 HB ILE A 25 23.956 6.531 -2.415 1.00 0.00 H new ATOM 0 HG12 ILE A 25 25.797 7.603 -0.454 1.00 0.00 H new ATOM 0 HG13 ILE A 25 24.208 7.490 0.274 1.00 0.00 H new ATOM 0 HG21 ILE A 25 26.082 7.738 -2.869 1.00 0.00 H new ATOM 0 HG22 ILE A 25 24.709 8.529 -3.679 1.00 0.00 H new ATOM 0 HG23 ILE A 25 25.381 9.224 -2.185 1.00 0.00 H new ATOM 0 HD11 ILE A 25 25.440 5.351 0.522 1.00 0.00 H new ATOM 0 HD12 ILE A 25 24.004 5.130 -0.506 1.00 0.00 H new ATOM 0 HD13 ILE A 25 25.618 5.245 -1.245 1.00 0.00 H new ATOM 393 N HIS A 26 21.740 6.999 -3.392 1.00 0.00 N ATOM 394 CA HIS A 26 20.893 6.878 -4.610 1.00 0.00 C ATOM 395 C HIS A 26 19.681 7.788 -4.451 1.00 0.00 C ATOM 396 O HIS A 26 19.096 8.245 -5.413 1.00 0.00 O ATOM 397 CB HIS A 26 20.472 5.408 -4.670 1.00 0.00 C ATOM 398 CG HIS A 26 21.679 4.534 -4.464 1.00 0.00 C ATOM 399 ND1 HIS A 26 22.972 5.011 -4.629 1.00 0.00 N ATOM 400 CD2 HIS A 26 21.808 3.218 -4.095 1.00 0.00 C ATOM 401 CE1 HIS A 26 23.814 3.997 -4.360 1.00 0.00 C ATOM 402 NE2 HIS A 26 23.159 2.885 -4.034 1.00 0.00 N ATOM 0 H HIS A 26 22.039 6.116 -2.978 1.00 0.00 H new ATOM 0 HA HIS A 26 21.411 7.170 -5.523 1.00 0.00 H new ATOM 0 HB2 HIS A 26 19.724 5.201 -3.904 1.00 0.00 H new ATOM 0 HB3 HIS A 26 20.011 5.189 -5.633 1.00 0.00 H new ATOM 0 HD1 HIS A 26 23.235 5.957 -4.904 1.00 0.00 H new ATOM 0 HD2 HIS A 26 20.989 2.546 -3.885 1.00 0.00 H new ATOM 0 HE1 HIS A 26 24.890 4.076 -4.403 1.00 0.00 H new ATOM 410 N THR A 27 19.314 8.068 -3.232 1.00 0.00 N ATOM 411 CA THR A 27 18.157 8.965 -2.989 1.00 0.00 C ATOM 412 C THR A 27 18.664 10.377 -2.689 1.00 0.00 C ATOM 413 O THR A 27 17.941 11.346 -2.807 1.00 0.00 O ATOM 414 CB THR A 27 17.439 8.377 -1.773 1.00 0.00 C ATOM 415 OG1 THR A 27 18.341 7.558 -1.043 1.00 0.00 O ATOM 416 CG2 THR A 27 16.247 7.539 -2.238 1.00 0.00 C ATOM 0 H THR A 27 19.769 7.711 -2.392 1.00 0.00 H new ATOM 0 HA THR A 27 17.490 9.034 -3.849 1.00 0.00 H new ATOM 0 HB THR A 27 17.084 9.185 -1.134 1.00 0.00 H new ATOM 0 HG1 THR A 27 18.484 6.718 -1.526 1.00 0.00 H new ATOM 0 HG21 THR A 27 15.736 7.120 -1.371 1.00 0.00 H new ATOM 0 HG22 THR A 27 15.555 8.169 -2.797 1.00 0.00 H new ATOM 0 HG23 THR A 27 16.599 6.729 -2.878 1.00 0.00 H new ATOM 424 N GLY A 28 19.908 10.500 -2.301 1.00 0.00 N ATOM 425 CA GLY A 28 20.460 11.850 -1.994 1.00 0.00 C ATOM 426 C GLY A 28 21.925 11.720 -1.574 1.00 0.00 C ATOM 427 O GLY A 28 22.703 11.205 -2.360 1.00 0.00 O ATOM 428 OXT GLY A 28 22.244 12.139 -0.473 1.00 0.00 O ATOM 0 H GLY A 28 20.562 9.726 -2.184 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.377 12.496 -2.868 1.00 0.00 H new ATOM 0 HA3 GLY A 28 19.882 12.318 -1.197 1.00 0.00 H new