USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 183 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 1 GLU N :NH3+ 152:sc= -0.149 (180deg=-0.105) USER MOD Set 1.2: A 5 CYS SG : rot -170:sc= -4.55! USER MOD Set 1.3: A 10 CYS SG : rot -84:sc= 1.81 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -9.72! K(o=-19!,f=-17) USER MOD Set 1.5: A 20 MET CE :methyl -178:sc= -0.0816 (180deg=0) USER MOD Set 1.6: A 22 HIS : no HE2:sc= -5.66! C(o=-19!,f=-25!) USER MOD Set 1.7: A 23 CYS SG : rot -162:sc= -1.04 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0567 X(o=-0.057,f=-0.0072) USER MOD Single : A 12 THR OG1 : rot 80:sc= 0.293 USER MOD Single : A 13 MET CE :methyl -155:sc= -0.144 (180deg=-0.644) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.0054) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 103:sc= 0.0134 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.577 -3.550 3.372 1.00 0.00 N ATOM 2 CA GLU A 1 2.390 -3.183 2.183 1.00 0.00 C ATOM 3 C GLU A 1 1.518 -3.023 0.946 1.00 0.00 C ATOM 4 O GLU A 1 0.654 -3.854 0.666 1.00 0.00 O ATOM 5 CB GLU A 1 3.440 -4.272 1.954 1.00 0.00 C ATOM 6 CG GLU A 1 4.555 -4.269 2.987 1.00 0.00 C ATOM 7 CD GLU A 1 4.975 -5.668 3.395 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.486 -6.410 2.530 1.00 0.00 O ATOM 9 OE2 GLU A 1 4.792 -6.021 4.579 1.00 0.00 O ATOM 0 H1 GLU A 1 2.161 -4.096 4.037 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.236 -2.686 3.840 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.764 -4.125 3.073 1.00 0.00 H new ATOM 0 HA GLU A 1 2.877 -2.225 2.365 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.950 -5.245 1.964 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.874 -4.144 0.963 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.417 -3.738 2.584 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.226 -3.720 3.870 1.00 0.00 H new ATOM 18 N VAL A 2 1.752 -1.942 0.212 1.00 0.00 N ATOM 19 CA VAL A 2 0.994 -1.655 -0.997 1.00 0.00 C ATOM 20 C VAL A 2 1.077 -2.809 -1.992 1.00 0.00 C ATOM 21 O VAL A 2 0.136 -3.063 -2.744 1.00 0.00 O ATOM 22 CB VAL A 2 1.497 -0.361 -1.666 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.879 -0.563 -2.272 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.508 0.118 -2.718 1.00 0.00 C ATOM 0 H VAL A 2 2.465 -1.247 0.435 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.047 -1.524 -0.702 1.00 0.00 H new ATOM 0 HB VAL A 2 1.578 0.409 -0.899 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.211 0.365 -2.738 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.582 -0.848 -1.489 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.835 -1.351 -3.024 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.881 1.033 -3.179 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.389 -0.650 -3.482 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.456 0.315 -2.248 1.00 0.00 H new ATOM 34 N ARG A 3 2.208 -3.505 -1.988 1.00 0.00 N ATOM 35 CA ARG A 3 2.415 -4.633 -2.887 1.00 0.00 C ATOM 36 C ARG A 3 1.488 -5.791 -2.530 1.00 0.00 C ATOM 37 O ARG A 3 1.127 -6.596 -3.389 1.00 0.00 O ATOM 38 CB ARG A 3 3.872 -5.096 -2.832 1.00 0.00 C ATOM 39 CG ARG A 3 4.212 -6.161 -3.864 1.00 0.00 C ATOM 40 CD ARG A 3 5.123 -5.619 -4.955 1.00 0.00 C ATOM 41 NE ARG A 3 4.419 -5.453 -6.225 1.00 0.00 N ATOM 42 CZ ARG A 3 3.653 -4.405 -6.518 1.00 0.00 C ATOM 43 NH1 ARG A 3 3.487 -3.427 -5.636 1.00 0.00 N ATOM 44 NH2 ARG A 3 3.050 -4.334 -7.697 1.00 0.00 N ATOM 0 H ARG A 3 2.996 -3.307 -1.371 1.00 0.00 H new ATOM 0 HA ARG A 3 2.183 -4.304 -3.900 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.524 -4.235 -2.982 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.083 -5.486 -1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.697 -7.004 -3.371 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.293 -6.539 -4.312 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.534 -4.660 -4.640 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.965 -6.297 -5.094 1.00 0.00 H new ATOM 0 HE ARG A 3 4.521 -6.184 -6.929 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.948 -3.476 -4.727 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.899 -2.626 -5.867 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.173 -5.083 -8.379 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.463 -3.531 -7.922 1.00 0.00 H new ATOM 58 N ALA A 4 1.106 -5.869 -1.259 1.00 0.00 N ATOM 59 CA ALA A 4 0.221 -6.930 -0.793 1.00 0.00 C ATOM 60 C ALA A 4 -1.228 -6.459 -0.704 1.00 0.00 C ATOM 61 O ALA A 4 -2.116 -7.227 -0.335 1.00 0.00 O ATOM 62 CB ALA A 4 0.691 -7.454 0.555 1.00 0.00 C ATOM 0 H ALA A 4 1.395 -5.211 -0.535 1.00 0.00 H new ATOM 0 HA ALA A 4 0.260 -7.738 -1.523 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.021 -8.246 0.891 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.702 -7.850 0.459 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.687 -6.642 1.282 1.00 0.00 H new ATOM 68 N CYS A 5 -1.466 -5.197 -1.047 1.00 0.00 N ATOM 69 CA CYS A 5 -2.811 -4.638 -1.005 1.00 0.00 C ATOM 70 C CYS A 5 -3.645 -5.142 -2.177 1.00 0.00 C ATOM 71 O CYS A 5 -3.106 -5.601 -3.184 1.00 0.00 O ATOM 72 CB CYS A 5 -2.766 -3.112 -1.039 1.00 0.00 C ATOM 73 SG CYS A 5 -4.333 -2.327 -0.550 1.00 0.00 S ATOM 0 H CYS A 5 -0.746 -4.544 -1.356 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.272 -4.962 -0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.973 -2.765 -0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.505 -2.787 -2.046 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.281 -1.054 -0.810 1.00 0.00 H new ATOM 78 N SER A 6 -4.962 -5.038 -2.046 1.00 0.00 N ATOM 79 CA SER A 6 -5.871 -5.468 -3.100 1.00 0.00 C ATOM 80 C SER A 6 -6.704 -4.292 -3.606 1.00 0.00 C ATOM 81 O SER A 6 -7.758 -4.484 -4.212 1.00 0.00 O ATOM 82 CB SER A 6 -6.791 -6.578 -2.588 1.00 0.00 C ATOM 83 OG SER A 6 -7.559 -6.136 -1.483 1.00 0.00 O ATOM 0 H SER A 6 -5.424 -4.659 -1.219 1.00 0.00 H new ATOM 0 HA SER A 6 -5.276 -5.855 -3.927 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.455 -6.903 -3.389 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.195 -7.443 -2.298 1.00 0.00 H new ATOM 0 HG SER A 6 -8.140 -6.863 -1.176 1.00 0.00 H new ATOM 89 N LEU A 7 -6.228 -3.073 -3.350 1.00 0.00 N ATOM 90 CA LEU A 7 -6.936 -1.872 -3.779 1.00 0.00 C ATOM 91 C LEU A 7 -6.247 -1.222 -4.980 1.00 0.00 C ATOM 92 O LEU A 7 -5.050 -0.937 -4.934 1.00 0.00 O ATOM 93 CB LEU A 7 -7.023 -0.869 -2.627 1.00 0.00 C ATOM 94 CG LEU A 7 -7.781 -1.363 -1.393 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.119 -0.859 -0.117 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.236 -0.922 -1.453 1.00 0.00 C ATOM 0 H LEU A 7 -5.358 -2.894 -2.849 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.942 -2.166 -4.079 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.012 -0.595 -2.327 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.505 0.038 -2.991 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.751 -2.453 -1.383 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.674 -1.222 0.748 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.093 -1.225 -0.070 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.116 0.231 -0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.762 -1.281 -0.568 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.285 0.166 -1.488 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.705 -1.335 -2.346 1.00 0.00 H new ATOM 108 N PRO A 8 -6.993 -0.971 -6.074 1.00 0.00 N ATOM 109 CA PRO A 8 -6.437 -0.345 -7.281 1.00 0.00 C ATOM 110 C PRO A 8 -5.908 1.063 -7.015 1.00 0.00 C ATOM 111 O PRO A 8 -5.158 1.615 -7.820 1.00 0.00 O ATOM 112 CB PRO A 8 -7.626 -0.290 -8.250 1.00 0.00 C ATOM 113 CG PRO A 8 -8.616 -1.266 -7.714 1.00 0.00 C ATOM 114 CD PRO A 8 -8.426 -1.271 -6.225 1.00 0.00 C ATOM 0 HA PRO A 8 -5.585 -0.906 -7.666 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.049 0.714 -8.297 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.321 -0.555 -9.262 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.633 -0.975 -7.977 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.451 -2.259 -8.132 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.049 -0.522 -5.736 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.685 -2.236 -5.788 1.00 0.00 H new ATOM 122 N HIS A 9 -6.303 1.639 -5.882 1.00 0.00 N ATOM 123 CA HIS A 9 -5.867 2.981 -5.512 1.00 0.00 C ATOM 124 C HIS A 9 -4.416 2.966 -5.061 1.00 0.00 C ATOM 125 O HIS A 9 -3.573 3.685 -5.599 1.00 0.00 O ATOM 126 CB HIS A 9 -6.744 3.536 -4.388 1.00 0.00 C ATOM 127 CG HIS A 9 -6.583 5.009 -4.180 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.533 5.934 -4.559 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.572 5.717 -3.624 1.00 0.00 C ATOM 130 CE1 HIS A 9 -7.113 7.147 -4.247 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.926 7.043 -3.678 1.00 0.00 N ATOM 0 H HIS A 9 -6.924 1.196 -5.205 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.960 3.621 -6.390 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.789 3.320 -4.612 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.504 3.017 -3.460 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.657 5.314 -3.214 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.649 8.067 -4.427 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.363 7.821 -3.334 1.00 0.00 H new ATOM 140 N CYS A 10 -4.136 2.137 -4.065 1.00 0.00 N ATOM 141 CA CYS A 10 -2.791 2.013 -3.526 1.00 0.00 C ATOM 142 C CYS A 10 -1.823 1.531 -4.601 1.00 0.00 C ATOM 143 O CYS A 10 -0.627 1.814 -4.545 1.00 0.00 O ATOM 144 CB CYS A 10 -2.782 1.046 -2.340 1.00 0.00 C ATOM 145 SG CYS A 10 -4.203 1.233 -1.212 1.00 0.00 S ATOM 0 H CYS A 10 -4.827 1.538 -3.613 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.467 2.996 -3.184 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.765 0.024 -2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.862 1.191 -1.774 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.958 2.183 -0.359 1.00 0.00 H new ATOM 150 N ARG A 11 -2.351 0.807 -5.584 1.00 0.00 N ATOM 151 CA ARG A 11 -1.529 0.293 -6.673 1.00 0.00 C ATOM 152 C ARG A 11 -1.207 1.400 -7.671 1.00 0.00 C ATOM 153 O ARG A 11 -1.897 1.564 -8.677 1.00 0.00 O ATOM 154 CB ARG A 11 -2.245 -0.859 -7.382 1.00 0.00 C ATOM 155 CG ARG A 11 -1.298 -1.902 -7.954 1.00 0.00 C ATOM 156 CD ARG A 11 -0.727 -1.462 -9.293 1.00 0.00 C ATOM 157 NE ARG A 11 -1.415 -2.094 -10.416 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.912 -2.170 -11.646 1.00 0.00 C ATOM 159 NH1 ARG A 11 0.281 -1.655 -11.915 1.00 0.00 N ATOM 160 NH2 ARG A 11 -1.604 -2.762 -12.610 1.00 0.00 N ATOM 0 H ARG A 11 -3.340 0.564 -5.648 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.595 -0.078 -6.251 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.923 -1.342 -6.679 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.857 -0.455 -8.188 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.484 -2.080 -7.251 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.827 -2.847 -8.076 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.807 -0.379 -9.383 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.334 -1.708 -9.333 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.335 -2.501 -10.248 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.817 -1.198 -11.177 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.662 -1.716 -12.859 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.522 -3.159 -12.409 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.219 -2.820 -13.553 1.00 0.00 H new ATOM 174 N THR A 12 -0.158 2.162 -7.381 1.00 0.00 N ATOM 175 CA THR A 12 0.253 3.260 -8.249 1.00 0.00 C ATOM 176 C THR A 12 1.762 3.234 -8.487 1.00 0.00 C ATOM 177 O THR A 12 2.227 2.759 -9.523 1.00 0.00 O ATOM 178 CB THR A 12 -0.161 4.598 -7.634 1.00 0.00 C ATOM 179 OG1 THR A 12 -1.567 4.660 -7.471 1.00 0.00 O ATOM 180 CG2 THR A 12 0.258 5.796 -8.461 1.00 0.00 C ATOM 0 H THR A 12 0.423 2.040 -6.552 1.00 0.00 H new ATOM 0 HA THR A 12 -0.245 3.140 -9.211 1.00 0.00 H new ATOM 0 HB THR A 12 0.352 4.644 -6.674 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.825 4.166 -6.665 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.068 6.711 -7.967 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.343 5.805 -8.564 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.200 5.735 -9.448 1.00 0.00 H new ATOM 188 N MET A 13 2.520 3.748 -7.523 1.00 0.00 N ATOM 189 CA MET A 13 3.974 3.782 -7.629 1.00 0.00 C ATOM 190 C MET A 13 4.627 2.921 -6.550 1.00 0.00 C ATOM 191 O MET A 13 5.850 2.912 -6.415 1.00 0.00 O ATOM 192 CB MET A 13 4.479 5.222 -7.521 1.00 0.00 C ATOM 193 CG MET A 13 4.453 5.976 -8.841 1.00 0.00 C ATOM 194 SD MET A 13 6.048 5.960 -9.681 1.00 0.00 S ATOM 195 CE MET A 13 7.028 6.964 -8.567 1.00 0.00 C ATOM 0 H MET A 13 2.151 4.147 -6.660 1.00 0.00 H new ATOM 0 HA MET A 13 4.248 3.376 -8.603 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.870 5.758 -6.794 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.499 5.213 -7.137 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.699 5.534 -9.493 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.152 7.008 -8.660 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.855 7.415 -9.116 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.404 7.750 -8.141 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.422 6.339 -7.766 1.00 0.00 H new ATOM 205 N LYS A 14 3.804 2.199 -5.785 1.00 0.00 N ATOM 206 CA LYS A 14 4.292 1.330 -4.715 1.00 0.00 C ATOM 207 C LYS A 14 4.615 2.133 -3.453 1.00 0.00 C ATOM 208 O LYS A 14 5.388 1.690 -2.604 1.00 0.00 O ATOM 209 CB LYS A 14 5.513 0.518 -5.187 1.00 0.00 C ATOM 210 CG LYS A 14 6.859 1.060 -4.721 1.00 0.00 C ATOM 211 CD LYS A 14 7.972 0.701 -5.692 1.00 0.00 C ATOM 212 CE LYS A 14 9.342 0.980 -5.096 1.00 0.00 C ATOM 213 NZ LYS A 14 9.805 -0.133 -4.222 1.00 0.00 N ATOM 0 H LYS A 14 2.789 2.201 -5.890 1.00 0.00 H new ATOM 0 HA LYS A 14 3.497 0.628 -4.462 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.408 -0.508 -4.834 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.509 0.482 -6.276 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.800 2.144 -4.618 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.092 0.659 -3.735 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.898 -0.353 -5.959 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.851 1.272 -6.613 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.063 1.135 -5.899 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.305 1.904 -4.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.743 0.096 -3.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.131 -0.264 -3.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.865 -1.010 -4.779 1.00 0.00 H new ATOM 227 N ASN A 15 4.009 3.312 -3.333 1.00 0.00 N ATOM 228 CA ASN A 15 4.227 4.167 -2.173 1.00 0.00 C ATOM 229 C ASN A 15 3.663 3.517 -0.914 1.00 0.00 C ATOM 230 O ASN A 15 2.598 3.898 -0.427 1.00 0.00 O ATOM 231 CB ASN A 15 3.579 5.535 -2.394 1.00 0.00 C ATOM 232 CG ASN A 15 4.572 6.573 -2.879 1.00 0.00 C ATOM 233 OD1 ASN A 15 4.862 6.662 -4.072 1.00 0.00 O ATOM 234 ND2 ASN A 15 5.098 7.367 -1.953 1.00 0.00 N ATOM 0 H ASN A 15 3.364 3.695 -4.025 1.00 0.00 H new ATOM 0 HA ASN A 15 5.301 4.302 -2.042 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.773 5.439 -3.122 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.128 5.875 -1.462 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.771 8.086 -2.220 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.829 7.258 -0.975 1.00 0.00 H new ATOM 241 N VAL A 16 4.383 2.527 -0.397 1.00 0.00 N ATOM 242 CA VAL A 16 3.962 1.809 0.802 1.00 0.00 C ATOM 243 C VAL A 16 3.560 2.765 1.921 1.00 0.00 C ATOM 244 O VAL A 16 2.621 2.496 2.671 1.00 0.00 O ATOM 245 CB VAL A 16 5.075 0.879 1.319 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.554 -0.013 2.436 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.645 0.044 0.182 1.00 0.00 C ATOM 0 H VAL A 16 5.266 2.202 -0.792 1.00 0.00 H new ATOM 0 HA VAL A 16 3.096 1.213 0.515 1.00 0.00 H new ATOM 0 HB VAL A 16 5.877 1.496 1.724 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.356 -0.662 2.787 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.201 0.606 3.261 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.732 -0.622 2.061 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.430 -0.607 0.567 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.853 -0.563 -0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.061 0.703 -0.580 1.00 0.00 H new ATOM 257 N LEU A 17 4.275 3.881 2.033 1.00 0.00 N ATOM 258 CA LEU A 17 3.984 4.868 3.067 1.00 0.00 C ATOM 259 C LEU A 17 2.571 5.411 2.915 1.00 0.00 C ATOM 260 O LEU A 17 1.890 5.692 3.901 1.00 0.00 O ATOM 261 CB LEU A 17 4.996 6.014 3.009 1.00 0.00 C ATOM 262 CG LEU A 17 6.320 5.746 3.725 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.443 6.551 3.090 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.200 6.072 5.206 1.00 0.00 C ATOM 0 H LEU A 17 5.056 4.123 1.424 1.00 0.00 H new ATOM 0 HA LEU A 17 4.062 4.376 4.037 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.205 6.241 1.964 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.540 6.904 3.443 1.00 0.00 H new ATOM 0 HG LEU A 17 6.558 4.687 3.624 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.377 6.347 3.613 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.545 6.269 2.042 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.213 7.614 3.159 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.151 5.875 5.700 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.939 7.123 5.327 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.424 5.451 5.653 1.00 0.00 H new ATOM 276 N ASN A 18 2.137 5.547 1.673 1.00 0.00 N ATOM 277 CA ASN A 18 0.800 6.047 1.376 1.00 0.00 C ATOM 278 C ASN A 18 -0.250 4.976 1.639 1.00 0.00 C ATOM 279 O ASN A 18 -1.386 5.279 2.006 1.00 0.00 O ATOM 280 CB ASN A 18 0.713 6.514 -0.078 1.00 0.00 C ATOM 281 CG ASN A 18 -0.166 7.739 -0.241 1.00 0.00 C ATOM 282 OD1 ASN A 18 0.286 8.870 -0.062 1.00 0.00 O ATOM 283 ND2 ASN A 18 -1.430 7.519 -0.581 1.00 0.00 N ATOM 0 H ASN A 18 2.692 5.318 0.849 1.00 0.00 H new ATOM 0 HA ASN A 18 0.605 6.895 2.033 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.715 6.738 -0.445 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.321 5.705 -0.694 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.069 8.304 -0.704 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.762 6.565 -0.719 1.00 0.00 H new ATOM 290 N HIS A 19 0.136 3.722 1.439 1.00 0.00 N ATOM 291 CA HIS A 19 -0.771 2.600 1.644 1.00 0.00 C ATOM 292 C HIS A 19 -0.926 2.282 3.131 1.00 0.00 C ATOM 293 O HIS A 19 -2.029 2.331 3.672 1.00 0.00 O ATOM 294 CB HIS A 19 -0.271 1.370 0.871 1.00 0.00 C ATOM 295 CG HIS A 19 -0.754 0.060 1.419 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.029 -0.395 1.189 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.098 -0.844 2.187 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.122 -1.549 1.815 1.00 0.00 C ATOM 299 NE2 HIS A 19 -0.977 -1.867 2.434 1.00 0.00 N ATOM 0 H HIS A 19 1.073 3.456 1.135 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.754 2.877 1.262 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.588 1.455 -0.168 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.819 1.372 0.873 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.756 0.068 0.644 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.921 -0.772 2.537 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.010 -2.163 1.828 1.00 0.00 H new ATOM 307 N MET A 20 0.181 1.953 3.785 1.00 0.00 N ATOM 308 CA MET A 20 0.156 1.625 5.207 1.00 0.00 C ATOM 309 C MET A 20 -0.481 2.745 6.028 1.00 0.00 C ATOM 310 O MET A 20 -0.961 2.515 7.138 1.00 0.00 O ATOM 311 CB MET A 20 1.573 1.350 5.713 1.00 0.00 C ATOM 312 CG MET A 20 1.995 -0.104 5.579 1.00 0.00 C ATOM 313 SD MET A 20 1.802 -1.028 7.115 1.00 0.00 S ATOM 314 CE MET A 20 1.407 -2.657 6.483 1.00 0.00 C ATOM 0 H MET A 20 1.105 1.906 3.356 1.00 0.00 H new ATOM 0 HA MET A 20 -0.451 0.728 5.329 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.275 1.976 5.161 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.639 1.644 6.761 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.403 -0.579 4.797 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.037 -0.148 5.262 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.223 -3.336 7.316 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.515 -2.599 5.859 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.242 -3.029 5.889 1.00 0.00 H new ATOM 324 N THR A 21 -0.479 3.955 5.480 1.00 0.00 N ATOM 325 CA THR A 21 -1.052 5.105 6.167 1.00 0.00 C ATOM 326 C THR A 21 -2.577 4.996 6.256 1.00 0.00 C ATOM 327 O THR A 21 -3.204 5.661 7.081 1.00 0.00 O ATOM 328 CB THR A 21 -0.636 6.402 5.453 1.00 0.00 C ATOM 329 OG1 THR A 21 0.366 7.075 6.193 1.00 0.00 O ATOM 330 CG2 THR A 21 -1.770 7.385 5.231 1.00 0.00 C ATOM 0 H THR A 21 -0.087 4.164 4.562 1.00 0.00 H new ATOM 0 HA THR A 21 -0.666 5.125 7.186 1.00 0.00 H new ATOM 0 HB THR A 21 -0.276 6.077 4.477 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.238 6.928 5.771 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.389 8.271 4.722 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.542 6.918 4.619 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.195 7.673 6.192 1.00 0.00 H new ATOM 338 N HIS A 22 -3.171 4.166 5.402 1.00 0.00 N ATOM 339 CA HIS A 22 -4.623 3.996 5.397 1.00 0.00 C ATOM 340 C HIS A 22 -5.036 2.529 5.356 1.00 0.00 C ATOM 341 O HIS A 22 -6.215 2.208 5.503 1.00 0.00 O ATOM 342 CB HIS A 22 -5.240 4.724 4.200 1.00 0.00 C ATOM 343 CG HIS A 22 -4.741 4.247 2.865 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.632 5.082 1.774 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.321 3.024 2.439 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.170 4.400 0.742 1.00 0.00 C ATOM 347 NE2 HIS A 22 -3.970 3.151 1.119 1.00 0.00 N ATOM 0 H HIS A 22 -2.675 3.605 4.710 1.00 0.00 H new ATOM 0 HA HIS A 22 -4.992 4.424 6.329 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.323 4.604 4.235 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.035 5.790 4.292 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -4.871 6.074 1.765 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.273 2.122 3.030 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.987 4.798 -0.245 1.00 0.00 H new ATOM 356 N CYS A 23 -4.078 1.642 5.127 1.00 0.00 N ATOM 357 CA CYS A 23 -4.363 0.231 5.035 1.00 0.00 C ATOM 358 C CYS A 23 -3.704 -0.543 6.175 1.00 0.00 C ATOM 359 O CYS A 23 -2.783 -1.329 5.954 1.00 0.00 O ATOM 360 CB CYS A 23 -3.859 -0.265 3.690 1.00 0.00 C ATOM 361 SG CYS A 23 -5.128 -0.314 2.379 1.00 0.00 S ATOM 0 H CYS A 23 -3.095 1.883 5.002 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.438 0.069 5.119 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.041 0.377 3.363 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.447 -1.266 3.817 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.727 -1.089 1.415 1.00 0.00 H new