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 174:sc= -1.26 USER MOD Set 1.2: A 9 CYS SG : rot -150:sc= -0.197 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -12.5! C(o=-21!,f=-16!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -6.64! C(o=-21!,f=-22!) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot -7:sc= 0.698 USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= -0.0841 (180deg=-1.19!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.119 K(o=-0.12,f=-1.3!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 162:sc= 1.37 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 16.508 -2.707 -0.918 1.00 0.00 N ATOM 22 CA GLN A 3 16.153 -1.549 -1.787 1.00 0.00 C ATOM 23 C GLN A 3 16.574 -0.246 -1.101 1.00 0.00 C ATOM 24 O GLN A 3 16.629 -0.168 0.110 1.00 0.00 O ATOM 25 CB GLN A 3 14.632 -1.614 -1.936 1.00 0.00 C ATOM 26 CG GLN A 3 14.134 -0.347 -2.633 1.00 0.00 C ATOM 27 CD GLN A 3 12.634 -0.180 -2.379 1.00 0.00 C ATOM 28 OE1 GLN A 3 11.952 -1.132 -2.057 1.00 0.00 O ATOM 29 NE2 GLN A 3 12.089 0.998 -2.513 1.00 0.00 N ATOM 0 HA GLN A 3 16.652 -1.582 -2.755 1.00 0.00 H new ATOM 0 HB2 GLN A 3 14.350 -2.494 -2.513 1.00 0.00 H new ATOM 0 HB3 GLN A 3 14.164 -1.711 -0.957 1.00 0.00 H new ATOM 0 HG2 GLN A 3 14.676 0.522 -2.260 1.00 0.00 H new ATOM 0 HG3 GLN A 3 14.328 -0.408 -3.704 1.00 0.00 H new ATOM 0 HE21 GLN A 3 12.662 1.797 -2.783 1.00 0.00 H new ATOM 0 HE22 GLN A 3 11.090 1.120 -2.347 1.00 0.00 H new ATOM 38 N CYS A 4 16.858 0.782 -1.852 1.00 0.00 N ATOM 39 CA CYS A 4 17.257 2.069 -1.212 1.00 0.00 C ATOM 40 C CYS A 4 16.041 2.988 -1.072 1.00 0.00 C ATOM 41 O CYS A 4 15.117 2.937 -1.858 1.00 0.00 O ATOM 42 CB CYS A 4 18.279 2.697 -2.155 1.00 0.00 C ATOM 43 SG CYS A 4 18.783 4.305 -1.496 1.00 0.00 S ATOM 0 H CYS A 4 16.832 0.789 -2.872 1.00 0.00 H new ATOM 0 HA CYS A 4 17.667 1.913 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 4 19.146 2.044 -2.258 1.00 0.00 H new ATOM 0 HB3 CYS A 4 17.849 2.816 -3.150 1.00 0.00 H new ATOM 0 HG CYS A 4 19.749 4.787 -2.220 1.00 0.00 H new ATOM 48 N THR A 5 16.042 3.836 -0.082 1.00 0.00 N ATOM 49 CA THR A 5 14.895 4.769 0.105 1.00 0.00 C ATOM 50 C THR A 5 15.393 6.079 0.710 1.00 0.00 C ATOM 51 O THR A 5 14.744 6.684 1.541 1.00 0.00 O ATOM 52 CB THR A 5 13.944 4.052 1.066 1.00 0.00 C ATOM 53 OG1 THR A 5 14.658 3.660 2.230 1.00 0.00 O ATOM 54 CG2 THR A 5 13.360 2.816 0.382 1.00 0.00 C ATOM 0 H THR A 5 16.789 3.924 0.607 1.00 0.00 H new ATOM 0 HA THR A 5 14.399 5.016 -0.834 1.00 0.00 H new ATOM 0 HB THR A 5 13.133 4.725 1.346 1.00 0.00 H new ATOM 0 HG1 THR A 5 14.050 3.202 2.848 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.683 2.306 1.068 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.812 3.119 -0.511 1.00 0.00 H new ATOM 0 HG23 THR A 5 14.168 2.140 0.100 1.00 0.00 H new ATOM 62 N PHE A 6 16.551 6.511 0.302 1.00 0.00 N ATOM 63 CA PHE A 6 17.117 7.772 0.849 1.00 0.00 C ATOM 64 C PHE A 6 17.523 8.723 -0.278 1.00 0.00 C ATOM 65 O PHE A 6 18.000 8.308 -1.315 1.00 0.00 O ATOM 66 CB PHE A 6 18.355 7.331 1.619 1.00 0.00 C ATOM 67 CG PHE A 6 19.132 8.548 2.059 1.00 0.00 C ATOM 68 CD1 PHE A 6 20.047 9.149 1.184 1.00 0.00 C ATOM 69 CD2 PHE A 6 18.939 9.078 3.340 1.00 0.00 C ATOM 70 CE1 PHE A 6 20.767 10.278 1.591 1.00 0.00 C ATOM 71 CE2 PHE A 6 19.660 10.207 3.747 1.00 0.00 C ATOM 72 CZ PHE A 6 20.574 10.807 2.873 1.00 0.00 C ATOM 0 H PHE A 6 17.133 6.042 -0.391 1.00 0.00 H new ATOM 0 HA PHE A 6 16.396 8.305 1.468 1.00 0.00 H new ATOM 0 HB2 PHE A 6 18.065 6.738 2.486 1.00 0.00 H new ATOM 0 HB3 PHE A 6 18.979 6.695 0.992 1.00 0.00 H new ATOM 0 HD1 PHE A 6 20.197 8.741 0.195 1.00 0.00 H new ATOM 0 HD2 PHE A 6 18.234 8.616 4.015 1.00 0.00 H new ATOM 0 HE1 PHE A 6 21.472 10.741 0.916 1.00 0.00 H new ATOM 0 HE2 PHE A 6 19.511 10.615 4.736 1.00 0.00 H new ATOM 0 HZ PHE A 6 21.130 11.678 3.187 1.00 0.00 H new ATOM 96 N CYS A 8 17.860 11.090 -3.512 1.00 0.00 N ATOM 97 CA CYS A 8 17.433 10.734 -4.892 1.00 0.00 C ATOM 98 C CYS A 8 18.179 9.472 -5.326 1.00 0.00 C ATOM 99 O CYS A 8 17.844 8.842 -6.309 1.00 0.00 O ATOM 100 CB CYS A 8 17.830 11.926 -5.763 1.00 0.00 C ATOM 101 SG CYS A 8 18.448 13.263 -4.712 1.00 0.00 S ATOM 0 HA CYS A 8 16.364 10.534 -4.968 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.596 11.628 -6.478 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.972 12.270 -6.340 1.00 0.00 H new ATOM 0 HG CYS A 8 18.266 12.952 -3.463 1.00 0.00 H new ATOM 105 N CYS A 9 19.187 9.095 -4.582 1.00 0.00 N ATOM 106 CA CYS A 9 19.955 7.869 -4.926 1.00 0.00 C ATOM 107 C CYS A 9 18.981 6.715 -5.129 1.00 0.00 C ATOM 108 O CYS A 9 18.926 6.110 -6.181 1.00 0.00 O ATOM 109 CB CYS A 9 20.849 7.616 -3.705 1.00 0.00 C ATOM 110 SG CYS A 9 21.443 5.904 -3.717 1.00 0.00 S ATOM 0 H CYS A 9 19.509 9.588 -3.749 1.00 0.00 H new ATOM 0 HA CYS A 9 20.541 7.969 -5.840 1.00 0.00 H new ATOM 0 HB2 CYS A 9 21.695 8.303 -3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 9 20.291 7.810 -2.789 1.00 0.00 H new ATOM 0 HG CYS A 9 21.635 5.503 -2.495 1.00 0.00 H new ATOM 115 N GLY A 10 18.206 6.421 -4.121 1.00 0.00 N ATOM 116 CA GLY A 10 17.214 5.310 -4.229 1.00 0.00 C ATOM 117 C GLY A 10 17.804 4.147 -5.035 1.00 0.00 C ATOM 118 O GLY A 10 17.180 3.629 -5.939 1.00 0.00 O ATOM 0 H GLY A 10 18.216 6.904 -3.223 1.00 0.00 H new ATOM 0 HA2 GLY A 10 16.933 4.966 -3.234 1.00 0.00 H new ATOM 0 HA3 GLY A 10 16.305 5.671 -4.710 1.00 0.00 H new ATOM 122 N LYS A 11 18.999 3.729 -4.712 1.00 0.00 N ATOM 123 CA LYS A 11 19.620 2.595 -5.459 1.00 0.00 C ATOM 124 C LYS A 11 18.896 1.285 -5.134 1.00 0.00 C ATOM 125 O LYS A 11 17.874 1.272 -4.478 1.00 0.00 O ATOM 126 CB LYS A 11 21.066 2.542 -4.966 1.00 0.00 C ATOM 127 CG LYS A 11 21.951 3.378 -5.892 1.00 0.00 C ATOM 128 CD LYS A 11 22.799 2.450 -6.764 1.00 0.00 C ATOM 129 CE LYS A 11 23.986 3.229 -7.335 1.00 0.00 C ATOM 130 NZ LYS A 11 23.403 4.505 -7.836 1.00 0.00 N ATOM 0 H LYS A 11 19.571 4.122 -3.965 1.00 0.00 H new ATOM 0 HA LYS A 11 19.560 2.731 -6.539 1.00 0.00 H new ATOM 0 HB2 LYS A 11 21.128 2.921 -3.946 1.00 0.00 H new ATOM 0 HB3 LYS A 11 21.417 1.510 -4.944 1.00 0.00 H new ATOM 0 HG2 LYS A 11 21.334 4.020 -6.520 1.00 0.00 H new ATOM 0 HG3 LYS A 11 22.596 4.031 -5.304 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.155 1.605 -6.175 1.00 0.00 H new ATOM 0 HD3 LYS A 11 22.195 2.042 -7.574 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.742 3.413 -6.571 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.473 2.675 -8.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 24.010 4.893 -8.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.452 4.326 -8.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.340 5.188 -7.054 1.00 0.00 H new ATOM 144 N ARG A 12 19.417 0.185 -5.593 1.00 0.00 N ATOM 145 CA ARG A 12 18.759 -1.124 -5.312 1.00 0.00 C ATOM 146 C ARG A 12 19.677 -2.008 -4.462 1.00 0.00 C ATOM 147 O ARG A 12 20.859 -2.118 -4.719 1.00 0.00 O ATOM 148 CB ARG A 12 18.529 -1.756 -6.685 1.00 0.00 C ATOM 149 CG ARG A 12 17.295 -2.659 -6.631 1.00 0.00 C ATOM 150 CD ARG A 12 17.336 -3.652 -7.793 1.00 0.00 C ATOM 151 NE ARG A 12 15.910 -3.981 -8.069 1.00 0.00 N ATOM 152 CZ ARG A 12 15.361 -5.023 -7.508 1.00 0.00 C ATOM 153 NH1 ARG A 12 15.080 -5.006 -6.233 1.00 0.00 N ATOM 154 NH2 ARG A 12 15.092 -6.082 -8.221 1.00 0.00 N ATOM 0 H ARG A 12 20.269 0.132 -6.151 1.00 0.00 H new ATOM 0 HA ARG A 12 17.829 -1.006 -4.756 1.00 0.00 H new ATOM 0 HB2 ARG A 12 18.391 -0.979 -7.436 1.00 0.00 H new ATOM 0 HB3 ARG A 12 19.404 -2.335 -6.982 1.00 0.00 H new ATOM 0 HG2 ARG A 12 17.265 -3.195 -5.682 1.00 0.00 H new ATOM 0 HG3 ARG A 12 16.388 -2.057 -6.686 1.00 0.00 H new ATOM 0 HD2 ARG A 12 17.817 -3.216 -8.668 1.00 0.00 H new ATOM 0 HD3 ARG A 12 17.903 -4.545 -7.530 1.00 0.00 H new ATOM 0 HE ARG A 12 15.363 -3.392 -8.696 1.00 0.00 H new ATOM 0 HH11 ARG A 12 15.290 -4.178 -5.676 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.651 -5.821 -5.794 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.311 -6.095 -9.217 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.663 -6.897 -7.782 1.00 0.00 H new ATOM 168 N PHE A 13 19.142 -2.641 -3.452 1.00 0.00 N ATOM 169 CA PHE A 13 19.986 -3.516 -2.592 1.00 0.00 C ATOM 170 C PHE A 13 19.739 -4.987 -2.933 1.00 0.00 C ATOM 171 O PHE A 13 18.620 -5.403 -3.158 1.00 0.00 O ATOM 172 CB PHE A 13 19.556 -3.213 -1.157 1.00 0.00 C ATOM 173 CG PHE A 13 19.707 -1.734 -0.880 1.00 0.00 C ATOM 174 CD1 PHE A 13 20.534 -0.946 -1.692 1.00 0.00 C ATOM 175 CD2 PHE A 13 19.023 -1.151 0.193 1.00 0.00 C ATOM 176 CE1 PHE A 13 20.676 0.419 -1.430 1.00 0.00 C ATOM 177 CE2 PHE A 13 19.165 0.217 0.455 1.00 0.00 C ATOM 178 CZ PHE A 13 19.993 1.002 -0.356 1.00 0.00 C ATOM 0 H PHE A 13 18.158 -2.589 -3.187 1.00 0.00 H new ATOM 0 HA PHE A 13 21.050 -3.331 -2.738 1.00 0.00 H new ATOM 0 HB2 PHE A 13 18.520 -3.517 -1.006 1.00 0.00 H new ATOM 0 HB3 PHE A 13 20.162 -3.788 -0.457 1.00 0.00 H new ATOM 0 HD1 PHE A 13 21.062 -1.394 -2.521 1.00 0.00 H new ATOM 0 HD2 PHE A 13 18.385 -1.757 0.819 1.00 0.00 H new ATOM 0 HE1 PHE A 13 21.313 1.025 -2.057 1.00 0.00 H new ATOM 0 HE2 PHE A 13 18.636 0.666 1.282 1.00 0.00 H new ATOM 0 HZ PHE A 13 20.105 2.057 -0.153 1.00 0.00 H new ATOM 188 N SER A 14 20.776 -5.775 -2.977 1.00 0.00 N ATOM 189 CA SER A 14 20.602 -7.220 -3.305 1.00 0.00 C ATOM 190 C SER A 14 20.509 -8.045 -2.019 1.00 0.00 C ATOM 191 O SER A 14 19.689 -8.934 -1.898 1.00 0.00 O ATOM 192 CB SER A 14 21.853 -7.599 -4.097 1.00 0.00 C ATOM 193 OG SER A 14 21.986 -9.014 -4.114 1.00 0.00 O ATOM 0 H SER A 14 21.737 -5.483 -2.800 1.00 0.00 H new ATOM 0 HA SER A 14 19.690 -7.409 -3.870 1.00 0.00 H new ATOM 0 HB2 SER A 14 21.783 -7.216 -5.115 1.00 0.00 H new ATOM 0 HB3 SER A 14 22.735 -7.144 -3.646 1.00 0.00 H new ATOM 0 HG SER A 14 22.786 -9.261 -4.622 1.00 0.00 H new ATOM 199 N LEU A 15 21.343 -7.758 -1.059 1.00 0.00 N ATOM 200 CA LEU A 15 21.303 -8.524 0.220 1.00 0.00 C ATOM 201 C LEU A 15 21.828 -7.659 1.367 1.00 0.00 C ATOM 202 O LEU A 15 22.224 -6.526 1.173 1.00 0.00 O ATOM 203 CB LEU A 15 22.220 -9.726 -0.010 1.00 0.00 C ATOM 204 CG LEU A 15 21.648 -10.950 0.707 1.00 0.00 C ATOM 205 CD1 LEU A 15 20.360 -11.394 0.012 1.00 0.00 C ATOM 206 CD2 LEU A 15 22.669 -12.089 0.662 1.00 0.00 C ATOM 0 H LEU A 15 22.052 -7.026 -1.104 1.00 0.00 H new ATOM 0 HA LEU A 15 20.292 -8.830 0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.313 -9.927 -1.077 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.221 -9.509 0.361 1.00 0.00 H new ATOM 0 HG LEU A 15 21.431 -10.695 1.744 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.953 -12.266 0.523 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.632 -10.583 0.042 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.576 -11.649 -1.025 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.263 -12.962 1.173 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.885 -12.343 -0.376 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.588 -11.774 1.157 1.00 0.00 H new ATOM 218 N ASP A 16 21.832 -8.181 2.562 1.00 0.00 N ATOM 219 CA ASP A 16 22.329 -7.386 3.721 1.00 0.00 C ATOM 220 C ASP A 16 23.723 -6.833 3.420 1.00 0.00 C ATOM 221 O ASP A 16 23.978 -5.655 3.570 1.00 0.00 O ATOM 222 CB ASP A 16 22.371 -8.374 4.885 1.00 0.00 C ATOM 223 CG ASP A 16 23.260 -7.820 6.001 1.00 0.00 C ATOM 224 OD1 ASP A 16 23.245 -6.617 6.201 1.00 0.00 O ATOM 225 OD2 ASP A 16 23.940 -8.609 6.636 1.00 0.00 O ATOM 0 H ASP A 16 21.513 -9.123 2.787 1.00 0.00 H new ATOM 0 HA ASP A 16 21.694 -6.528 3.943 1.00 0.00 H new ATOM 0 HB2 ASP A 16 21.364 -8.549 5.263 1.00 0.00 H new ATOM 0 HB3 ASP A 16 22.755 -9.336 4.545 1.00 0.00 H new ATOM 230 N PHE A 17 24.627 -7.665 2.990 1.00 0.00 N ATOM 231 CA PHE A 17 25.993 -7.161 2.677 1.00 0.00 C ATOM 232 C PHE A 17 25.883 -5.902 1.816 1.00 0.00 C ATOM 233 O PHE A 17 26.360 -4.846 2.180 1.00 0.00 O ATOM 234 CB PHE A 17 26.672 -8.293 1.910 1.00 0.00 C ATOM 235 CG PHE A 17 27.880 -7.760 1.177 1.00 0.00 C ATOM 236 CD1 PHE A 17 28.687 -6.784 1.775 1.00 0.00 C ATOM 237 CD2 PHE A 17 28.194 -8.242 -0.099 1.00 0.00 C ATOM 238 CE1 PHE A 17 29.807 -6.290 1.096 1.00 0.00 C ATOM 239 CE2 PHE A 17 29.314 -7.748 -0.778 1.00 0.00 C ATOM 240 CZ PHE A 17 30.121 -6.772 -0.181 1.00 0.00 C ATOM 0 H PHE A 17 24.483 -8.664 2.842 1.00 0.00 H new ATOM 0 HA PHE A 17 26.560 -6.894 3.568 1.00 0.00 H new ATOM 0 HB2 PHE A 17 26.972 -9.083 2.599 1.00 0.00 H new ATOM 0 HB3 PHE A 17 25.972 -8.736 1.202 1.00 0.00 H new ATOM 0 HD1 PHE A 17 28.445 -6.413 2.760 1.00 0.00 H new ATOM 0 HD2 PHE A 17 27.572 -8.995 -0.560 1.00 0.00 H new ATOM 0 HE1 PHE A 17 30.429 -5.537 1.557 1.00 0.00 H new ATOM 0 HE2 PHE A 17 29.556 -8.120 -1.763 1.00 0.00 H new ATOM 0 HZ PHE A 17 30.985 -6.391 -0.705 1.00 0.00 H new ATOM 250 N ASN A 18 25.242 -6.002 0.684 1.00 0.00 N ATOM 251 CA ASN A 18 25.086 -4.804 -0.188 1.00 0.00 C ATOM 252 C ASN A 18 24.093 -3.834 0.455 1.00 0.00 C ATOM 253 O ASN A 18 23.980 -2.690 0.061 1.00 0.00 O ATOM 254 CB ASN A 18 24.536 -5.340 -1.511 1.00 0.00 C ATOM 255 CG ASN A 18 25.036 -4.467 -2.663 1.00 0.00 C ATOM 256 OD1 ASN A 18 25.509 -3.369 -2.448 1.00 0.00 O ATOM 257 ND2 ASN A 18 24.951 -4.912 -3.887 1.00 0.00 N ATOM 0 H ASN A 18 24.821 -6.859 0.326 1.00 0.00 H new ATOM 0 HA ASN A 18 26.022 -4.265 -0.334 1.00 0.00 H new ATOM 0 HB2 ASN A 18 24.855 -6.372 -1.658 1.00 0.00 H new ATOM 0 HB3 ASN A 18 23.446 -5.343 -1.489 1.00 0.00 H new ATOM 0 HD21 ASN A 18 25.282 -4.338 -4.663 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.554 -5.834 -4.068 1.00 0.00 H new ATOM 264 N LEU A 19 23.374 -4.288 1.446 1.00 0.00 N ATOM 265 CA LEU A 19 22.387 -3.400 2.125 1.00 0.00 C ATOM 266 C LEU A 19 23.113 -2.369 2.988 1.00 0.00 C ATOM 267 O LEU A 19 22.873 -1.182 2.888 1.00 0.00 O ATOM 268 CB LEU A 19 21.553 -4.332 3.005 1.00 0.00 C ATOM 269 CG LEU A 19 20.351 -3.569 3.566 1.00 0.00 C ATOM 270 CD1 LEU A 19 20.830 -2.597 4.647 1.00 0.00 C ATOM 271 CD2 LEU A 19 19.678 -2.778 2.443 1.00 0.00 C ATOM 0 H LEU A 19 23.428 -5.237 1.815 1.00 0.00 H new ATOM 0 HA LEU A 19 21.772 -2.849 1.413 1.00 0.00 H new ATOM 0 HB2 LEU A 19 21.213 -5.190 2.424 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.163 -4.721 3.821 1.00 0.00 H new ATOM 0 HG LEU A 19 19.639 -4.276 3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 19 19.977 -2.051 5.049 1.00 0.00 H new ATOM 0 HD12 LEU A 19 21.315 -3.154 5.448 1.00 0.00 H new ATOM 0 HD13 LEU A 19 21.540 -1.892 4.214 1.00 0.00 H new ATOM 0 HD21 LEU A 19 18.822 -2.235 2.843 1.00 0.00 H new ATOM 0 HD22 LEU A 19 20.391 -2.071 2.019 1.00 0.00 H new ATOM 0 HD23 LEU A 19 19.341 -3.464 1.666 1.00 0.00 H new ATOM 283 N LYS A 20 24.001 -2.811 3.837 1.00 0.00 N ATOM 284 CA LYS A 20 24.738 -1.849 4.703 1.00 0.00 C ATOM 285 C LYS A 20 25.905 -1.242 3.926 1.00 0.00 C ATOM 286 O LYS A 20 26.221 -0.078 4.070 1.00 0.00 O ATOM 287 CB LYS A 20 25.246 -2.679 5.883 1.00 0.00 C ATOM 288 CG LYS A 20 24.494 -2.274 7.153 1.00 0.00 C ATOM 289 CD LYS A 20 23.336 -3.245 7.392 1.00 0.00 C ATOM 290 CE LYS A 20 23.359 -3.719 8.847 1.00 0.00 C ATOM 291 NZ LYS A 20 22.133 -3.136 9.460 1.00 0.00 N ATOM 0 H LYS A 20 24.247 -3.792 3.968 1.00 0.00 H new ATOM 0 HA LYS A 20 24.110 -1.023 5.036 1.00 0.00 H new ATOM 0 HB2 LYS A 20 25.100 -3.741 5.684 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.317 -2.524 6.016 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.171 -2.281 8.007 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.115 -1.257 7.055 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.387 -2.756 7.173 1.00 0.00 H new ATOM 0 HD3 LYS A 20 23.418 -4.098 6.719 1.00 0.00 H new ATOM 0 HE2 LYS A 20 23.352 -4.807 8.908 1.00 0.00 H new ATOM 0 HE3 LYS A 20 24.258 -3.377 9.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 22.078 -3.417 10.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 22.171 -2.099 9.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 21.293 -3.485 8.956 1.00 0.00 H new ATOM 305 N THR A 21 26.539 -2.017 3.091 1.00 0.00 N ATOM 306 CA THR A 21 27.670 -1.481 2.298 1.00 0.00 C ATOM 307 C THR A 21 27.182 -0.289 1.469 1.00 0.00 C ATOM 308 O THR A 21 27.960 0.519 1.002 1.00 0.00 O ATOM 309 CB THR A 21 28.094 -2.651 1.404 1.00 0.00 C ATOM 310 OG1 THR A 21 29.025 -3.464 2.104 1.00 0.00 O ATOM 311 CG2 THR A 21 28.740 -2.127 0.124 1.00 0.00 C ATOM 0 H THR A 21 26.319 -2.999 2.926 1.00 0.00 H new ATOM 0 HA THR A 21 28.501 -1.123 2.906 1.00 0.00 H new ATOM 0 HB THR A 21 27.213 -3.238 1.143 1.00 0.00 H new ATOM 0 HG1 THR A 21 29.077 -4.344 1.676 1.00 0.00 H new ATOM 0 HG21 THR A 21 29.037 -2.967 -0.504 1.00 0.00 H new ATOM 0 HG22 THR A 21 28.026 -1.506 -0.416 1.00 0.00 H new ATOM 0 HG23 THR A 21 29.619 -1.534 0.376 1.00 0.00 H new ATOM 319 N HIS A 22 25.893 -0.177 1.288 1.00 0.00 N ATOM 320 CA HIS A 22 25.353 0.961 0.494 1.00 0.00 C ATOM 321 C HIS A 22 24.795 2.045 1.415 1.00 0.00 C ATOM 322 O HIS A 22 25.348 3.119 1.528 1.00 0.00 O ATOM 323 CB HIS A 22 24.228 0.377 -0.355 1.00 0.00 C ATOM 324 CG HIS A 22 23.528 1.505 -1.052 1.00 0.00 C ATOM 325 ND1 HIS A 22 23.859 1.887 -2.338 1.00 0.00 N ATOM 326 CD2 HIS A 22 22.549 2.374 -0.639 1.00 0.00 C ATOM 327 CE1 HIS A 22 23.099 2.952 -2.652 1.00 0.00 C ATOM 328 NE2 HIS A 22 22.285 3.286 -1.653 1.00 0.00 N ATOM 0 H HIS A 22 25.194 -0.823 1.655 1.00 0.00 H new ATOM 0 HA HIS A 22 26.131 1.421 -0.115 1.00 0.00 H new ATOM 0 HB2 HIS A 22 24.629 -0.328 -1.083 1.00 0.00 H new ATOM 0 HB3 HIS A 22 23.527 -0.175 0.271 1.00 0.00 H new ATOM 0 HD1 HIS A 22 24.553 1.443 -2.939 1.00 0.00 H new ATOM 0 HD2 HIS A 22 22.060 2.352 0.324 1.00 0.00 H new ATOM 0 HE1 HIS A 22 23.144 3.472 -3.598 1.00 0.00 H new ATOM 336 N VAL A 23 23.700 1.780 2.075 1.00 0.00 N ATOM 337 CA VAL A 23 23.118 2.817 2.978 1.00 0.00 C ATOM 338 C VAL A 23 24.223 3.477 3.812 1.00 0.00 C ATOM 339 O VAL A 23 24.079 4.591 4.277 1.00 0.00 O ATOM 340 CB VAL A 23 22.136 2.066 3.875 1.00 0.00 C ATOM 341 CG1 VAL A 23 21.106 1.341 3.006 1.00 0.00 C ATOM 342 CG2 VAL A 23 22.897 1.048 4.724 1.00 0.00 C ATOM 0 H VAL A 23 23.187 0.900 2.030 1.00 0.00 H new ATOM 0 HA VAL A 23 22.625 3.615 2.423 1.00 0.00 H new ATOM 0 HB VAL A 23 21.626 2.773 4.529 1.00 0.00 H new ATOM 0 HG11 VAL A 23 20.404 0.804 3.645 1.00 0.00 H new ATOM 0 HG12 VAL A 23 20.564 2.068 2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 23 21.615 0.633 2.352 1.00 0.00 H new ATOM 0 HG21 VAL A 23 22.196 0.512 5.364 1.00 0.00 H new ATOM 0 HG22 VAL A 23 23.408 0.340 4.072 1.00 0.00 H new ATOM 0 HG23 VAL A 23 23.630 1.566 5.342 1.00 0.00 H new ATOM 352 N LYS A 24 25.325 2.802 4.004 1.00 0.00 N ATOM 353 CA LYS A 24 26.436 3.393 4.806 1.00 0.00 C ATOM 354 C LYS A 24 26.675 4.853 4.409 1.00 0.00 C ATOM 355 O LYS A 24 27.200 5.627 5.180 1.00 0.00 O ATOM 356 CB LYS A 24 27.661 2.538 4.479 1.00 0.00 C ATOM 357 CG LYS A 24 28.033 1.692 5.699 1.00 0.00 C ATOM 358 CD LYS A 24 29.044 2.454 6.559 1.00 0.00 C ATOM 359 CE LYS A 24 29.540 1.546 7.687 1.00 0.00 C ATOM 360 NZ LYS A 24 30.361 2.432 8.560 1.00 0.00 N ATOM 0 H LYS A 24 25.504 1.866 3.640 1.00 0.00 H new ATOM 0 HA LYS A 24 26.212 3.395 5.873 1.00 0.00 H new ATOM 0 HB2 LYS A 24 27.450 1.893 3.626 1.00 0.00 H new ATOM 0 HB3 LYS A 24 28.498 3.176 4.197 1.00 0.00 H new ATOM 0 HG2 LYS A 24 27.141 1.465 6.283 1.00 0.00 H new ATOM 0 HG3 LYS A 24 28.456 0.740 5.379 1.00 0.00 H new ATOM 0 HD2 LYS A 24 29.884 2.783 5.947 1.00 0.00 H new ATOM 0 HD3 LYS A 24 28.582 3.350 6.975 1.00 0.00 H new ATOM 0 HE2 LYS A 24 28.707 1.110 8.238 1.00 0.00 H new ATOM 0 HE3 LYS A 24 30.132 0.718 7.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 30.737 1.881 9.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 31.150 2.827 8.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 29.770 3.207 8.922 1.00 0.00 H new ATOM 374 N ILE A 25 26.291 5.245 3.224 1.00 0.00 N ATOM 375 CA ILE A 25 26.496 6.667 2.819 1.00 0.00 C ATOM 376 C ILE A 25 25.388 7.521 3.424 1.00 0.00 C ATOM 377 O ILE A 25 25.638 8.453 4.163 1.00 0.00 O ATOM 378 CB ILE A 25 26.395 6.689 1.301 1.00 0.00 C ATOM 379 CG1 ILE A 25 27.217 5.545 0.707 1.00 0.00 C ATOM 380 CG2 ILE A 25 26.928 8.023 0.778 1.00 0.00 C ATOM 381 CD1 ILE A 25 26.321 4.711 -0.204 1.00 0.00 C ATOM 0 H ILE A 25 25.848 4.649 2.524 1.00 0.00 H new ATOM 0 HA ILE A 25 27.456 7.057 3.159 1.00 0.00 H new ATOM 0 HB ILE A 25 25.352 6.569 1.009 1.00 0.00 H new ATOM 0 HG12 ILE A 25 28.062 5.941 0.144 1.00 0.00 H new ATOM 0 HG13 ILE A 25 27.628 4.924 1.503 1.00 0.00 H new ATOM 0 HG21 ILE A 25 26.857 8.042 -0.310 1.00 0.00 H new ATOM 0 HG22 ILE A 25 26.338 8.839 1.194 1.00 0.00 H new ATOM 0 HG23 ILE A 25 27.970 8.140 1.076 1.00 0.00 H new ATOM 0 HD11 ILE A 25 26.899 3.892 -0.632 1.00 0.00 H new ATOM 0 HD12 ILE A 25 25.491 4.305 0.374 1.00 0.00 H new ATOM 0 HD13 ILE A 25 25.932 5.339 -1.006 1.00 0.00 H new ATOM 393 N HIS A 26 24.160 7.195 3.132 1.00 0.00 N ATOM 394 CA HIS A 26 23.033 7.974 3.711 1.00 0.00 C ATOM 395 C HIS A 26 23.211 8.029 5.224 1.00 0.00 C ATOM 396 O HIS A 26 22.711 8.911 5.894 1.00 0.00 O ATOM 397 CB HIS A 26 21.769 7.196 3.338 1.00 0.00 C ATOM 398 CG HIS A 26 21.816 6.832 1.880 1.00 0.00 C ATOM 399 ND1 HIS A 26 22.605 7.521 0.970 1.00 0.00 N ATOM 400 CD2 HIS A 26 21.183 5.851 1.159 1.00 0.00 C ATOM 401 CE1 HIS A 26 22.427 6.950 -0.235 1.00 0.00 C ATOM 402 NE2 HIS A 26 21.569 5.934 -0.176 1.00 0.00 N ATOM 0 H HIS A 26 23.890 6.425 2.520 1.00 0.00 H new ATOM 0 HA HIS A 26 22.983 8.998 3.341 1.00 0.00 H new ATOM 0 HB2 HIS A 26 21.691 6.295 3.946 1.00 0.00 H new ATOM 0 HB3 HIS A 26 20.884 7.798 3.545 1.00 0.00 H new ATOM 0 HD1 HIS A 26 23.210 8.316 1.177 1.00 0.00 H new ATOM 0 HD2 HIS A 26 20.492 5.127 1.564 1.00 0.00 H new ATOM 0 HE1 HIS A 26 22.920 7.276 -1.139 1.00 0.00 H new ATOM 410 N THR A 27 23.941 7.090 5.761 1.00 0.00 N ATOM 411 CA THR A 27 24.184 7.076 7.226 1.00 0.00 C ATOM 412 C THR A 27 25.637 7.467 7.506 1.00 0.00 C ATOM 413 O THR A 27 26.010 7.748 8.628 1.00 0.00 O ATOM 414 CB THR A 27 23.901 5.637 7.671 1.00 0.00 C ATOM 415 OG1 THR A 27 23.686 5.613 9.075 1.00 0.00 O ATOM 416 CG2 THR A 27 25.089 4.740 7.321 1.00 0.00 C ATOM 0 H THR A 27 24.381 6.329 5.243 1.00 0.00 H new ATOM 0 HA THR A 27 23.553 7.783 7.765 1.00 0.00 H new ATOM 0 HB THR A 27 23.013 5.269 7.157 1.00 0.00 H new ATOM 0 HG1 THR A 27 23.503 4.694 9.362 1.00 0.00 H new ATOM 0 HG21 THR A 27 24.880 3.719 7.640 1.00 0.00 H new ATOM 0 HG22 THR A 27 25.253 4.757 6.243 1.00 0.00 H new ATOM 0 HG23 THR A 27 25.982 5.104 7.829 1.00 0.00 H new ATOM 424 N GLY A 28 26.461 7.488 6.490 1.00 0.00 N ATOM 425 CA GLY A 28 27.889 7.862 6.700 1.00 0.00 C ATOM 426 C GLY A 28 27.966 9.252 7.333 1.00 0.00 C ATOM 427 O GLY A 28 28.379 9.338 8.477 1.00 0.00 O ATOM 428 OXT GLY A 28 27.611 10.207 6.662 1.00 0.00 O ATOM 0 H GLY A 28 26.207 7.263 5.528 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.376 7.130 7.344 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.421 7.854 5.749 1.00 0.00 H new