USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 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+ 169:sc= 0 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -171:sc= -4.09! USER MOD Set 1.3: A 10 CYS SG : rot -95:sc= 1.26 USER MOD Set 1.4: A 19 HIS :FLIP no HD1:sc= -6.18 F(o=-19!,f=-16) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -5.87! C(o=-16!,f=-24!) USER MOD Set 1.6: A 23 CYS SG : rot -163:sc= -1.09 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0548 X(o=-0.055,f=-0.011) USER MOD Single : A 12 THR OG1 : rot 79:sc= 0.215 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -2.62 X(o=-2.6,f=-2.4) USER MOD Single : A 18 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.56) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 103:sc= 0.00401 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.244 -3.225 3.824 1.00 0.00 N ATOM 2 CA GLU A 1 2.072 -3.044 2.603 1.00 0.00 C ATOM 3 C GLU A 1 1.203 -2.948 1.356 1.00 0.00 C ATOM 4 O GLU A 1 0.292 -3.751 1.153 1.00 0.00 O ATOM 5 CB GLU A 1 3.037 -4.225 2.486 1.00 0.00 C ATOM 6 CG GLU A 1 4.293 -4.070 3.328 1.00 0.00 C ATOM 7 CD GLU A 1 5.262 -5.222 3.147 1.00 0.00 C ATOM 8 OE1 GLU A 1 6.045 -5.191 2.174 1.00 0.00 O ATOM 9 OE2 GLU A 1 5.238 -6.154 3.977 1.00 0.00 O ATOM 0 H1 GLU A 1 1.858 -3.472 4.626 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.738 -2.341 4.035 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.556 -3.988 3.667 1.00 0.00 H new ATOM 0 HA GLU A 1 2.630 -2.111 2.686 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.520 -5.137 2.784 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.323 -4.348 1.441 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.790 -3.137 3.064 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.014 -3.996 4.379 1.00 0.00 H new ATOM 18 N VAL A 2 1.494 -1.954 0.527 1.00 0.00 N ATOM 19 CA VAL A 2 0.747 -1.736 -0.703 1.00 0.00 C ATOM 20 C VAL A 2 0.812 -2.958 -1.615 1.00 0.00 C ATOM 21 O VAL A 2 -0.119 -3.230 -2.373 1.00 0.00 O ATOM 22 CB VAL A 2 1.281 -0.502 -1.457 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.670 -0.769 -2.020 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.316 -0.087 -2.559 1.00 0.00 C ATOM 0 H VAL A 2 2.246 -1.283 0.686 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.293 -1.563 -0.425 1.00 0.00 H new ATOM 0 HB VAL A 2 1.361 0.322 -0.748 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.025 0.116 -2.547 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.354 -1.004 -1.205 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.627 -1.610 -2.712 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.711 0.786 -3.079 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.197 -0.908 -3.266 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.652 0.159 -2.122 1.00 0.00 H new ATOM 34 N ARG A 3 1.918 -3.690 -1.535 1.00 0.00 N ATOM 35 CA ARG A 3 2.106 -4.882 -2.353 1.00 0.00 C ATOM 36 C ARG A 3 1.095 -5.963 -1.983 1.00 0.00 C ATOM 37 O ARG A 3 0.736 -6.799 -2.812 1.00 0.00 O ATOM 38 CB ARG A 3 3.528 -5.420 -2.188 1.00 0.00 C ATOM 39 CG ARG A 3 3.899 -6.482 -3.209 1.00 0.00 C ATOM 40 CD ARG A 3 4.642 -5.882 -4.392 1.00 0.00 C ATOM 41 NE ARG A 3 6.005 -5.489 -4.040 1.00 0.00 N ATOM 42 CZ ARG A 3 6.869 -4.958 -4.903 1.00 0.00 C ATOM 43 NH1 ARG A 3 6.517 -4.756 -6.166 1.00 0.00 N ATOM 44 NH2 ARG A 3 8.089 -4.629 -4.500 1.00 0.00 N ATOM 0 H ARG A 3 2.698 -3.479 -0.912 1.00 0.00 H new ATOM 0 HA ARG A 3 1.948 -4.605 -3.395 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.232 -4.592 -2.266 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.636 -5.837 -1.187 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.520 -7.242 -2.735 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.996 -6.982 -3.560 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.672 -6.606 -5.206 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.097 -5.012 -4.759 1.00 0.00 H new ATOM 0 HE ARG A 3 6.312 -5.630 -3.078 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.580 -5.008 -6.481 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.183 -4.349 -6.822 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.364 -4.783 -3.530 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.752 -4.222 -5.160 1.00 0.00 H new ATOM 58 N ALA A 4 0.641 -5.943 -0.733 1.00 0.00 N ATOM 59 CA ALA A 4 -0.327 -6.926 -0.259 1.00 0.00 C ATOM 60 C ALA A 4 -1.752 -6.380 -0.298 1.00 0.00 C ATOM 61 O ALA A 4 -2.703 -7.084 0.044 1.00 0.00 O ATOM 62 CB ALA A 4 0.029 -7.378 1.149 1.00 0.00 C ATOM 0 H ALA A 4 0.927 -5.259 -0.032 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.285 -7.783 -0.931 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.701 -8.111 1.491 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.022 -7.828 1.147 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.022 -6.519 1.820 1.00 0.00 H new ATOM 68 N CYS A 5 -1.899 -5.128 -0.718 1.00 0.00 N ATOM 69 CA CYS A 5 -3.213 -4.503 -0.801 1.00 0.00 C ATOM 70 C CYS A 5 -3.990 -5.024 -2.003 1.00 0.00 C ATOM 71 O CYS A 5 -3.410 -5.564 -2.944 1.00 0.00 O ATOM 72 CB CYS A 5 -3.086 -2.985 -0.905 1.00 0.00 C ATOM 73 SG CYS A 5 -4.635 -2.098 -0.551 1.00 0.00 S ATOM 0 H CYS A 5 -1.126 -4.528 -1.005 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.754 -4.757 0.111 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.316 -2.645 -0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.749 -2.725 -1.909 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.492 -0.840 -0.846 1.00 0.00 H new ATOM 78 N SER A 6 -5.305 -4.843 -1.971 1.00 0.00 N ATOM 79 CA SER A 6 -6.163 -5.278 -3.064 1.00 0.00 C ATOM 80 C SER A 6 -6.920 -4.092 -3.658 1.00 0.00 C ATOM 81 O SER A 6 -7.949 -4.266 -4.310 1.00 0.00 O ATOM 82 CB SER A 6 -7.152 -6.337 -2.574 1.00 0.00 C ATOM 83 OG SER A 6 -7.377 -7.324 -3.567 1.00 0.00 O ATOM 0 H SER A 6 -5.800 -4.397 -1.198 1.00 0.00 H new ATOM 0 HA SER A 6 -5.534 -5.714 -3.840 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.767 -6.808 -1.670 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.096 -5.862 -2.309 1.00 0.00 H new ATOM 0 HG SER A 6 -8.011 -7.990 -3.229 1.00 0.00 H new ATOM 89 N LEU A 7 -6.406 -2.883 -3.425 1.00 0.00 N ATOM 90 CA LEU A 7 -7.041 -1.673 -3.937 1.00 0.00 C ATOM 91 C LEU A 7 -6.266 -1.101 -5.125 1.00 0.00 C ATOM 92 O LEU A 7 -5.066 -0.849 -5.024 1.00 0.00 O ATOM 93 CB LEU A 7 -7.142 -0.620 -2.831 1.00 0.00 C ATOM 94 CG LEU A 7 -7.984 -1.030 -1.620 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.371 -0.495 -0.333 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.415 -0.536 -1.779 1.00 0.00 C ATOM 0 H LEU A 7 -5.555 -2.719 -2.887 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.042 -1.939 -4.276 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.136 -0.377 -2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.563 0.291 -3.255 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.998 -2.118 -1.562 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.985 -0.798 0.516 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.365 -0.897 -0.215 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.324 0.593 -0.377 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.002 -0.835 -0.910 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.418 0.551 -1.862 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.852 -0.970 -2.679 1.00 0.00 H new ATOM 108 N PRO A 8 -6.942 -0.881 -6.270 1.00 0.00 N ATOM 109 CA PRO A 8 -6.301 -0.329 -7.470 1.00 0.00 C ATOM 110 C PRO A 8 -5.720 1.063 -7.231 1.00 0.00 C ATOM 111 O PRO A 8 -4.888 1.539 -8.002 1.00 0.00 O ATOM 112 CB PRO A 8 -7.438 -0.259 -8.497 1.00 0.00 C ATOM 113 CG PRO A 8 -8.487 -1.185 -7.984 1.00 0.00 C ATOM 114 CD PRO A 8 -8.374 -1.146 -6.488 1.00 0.00 C ATOM 0 HA PRO A 8 -5.459 -0.942 -7.791 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.822 0.757 -8.591 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.094 -0.563 -9.486 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.479 -0.870 -8.309 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.334 -2.196 -8.361 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.999 -0.364 -6.056 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.683 -2.088 -6.035 1.00 0.00 H new ATOM 122 N HIS A 9 -6.164 1.711 -6.157 1.00 0.00 N ATOM 123 CA HIS A 9 -5.687 3.047 -5.816 1.00 0.00 C ATOM 124 C HIS A 9 -4.262 2.988 -5.291 1.00 0.00 C ATOM 125 O HIS A 9 -3.361 3.638 -5.821 1.00 0.00 O ATOM 126 CB HIS A 9 -6.592 3.683 -4.759 1.00 0.00 C ATOM 127 CG HIS A 9 -6.380 5.156 -4.601 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.275 6.100 -5.057 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.364 5.846 -4.031 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.818 7.308 -4.776 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.661 7.181 -4.152 1.00 0.00 N ATOM 0 H HIS A 9 -6.854 1.332 -5.508 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.709 3.654 -6.721 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.633 3.500 -5.026 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.418 3.194 -3.801 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.484 5.425 -3.568 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.308 8.240 -5.016 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.082 7.950 -3.815 1.00 0.00 H new ATOM 140 N CYS A 10 -4.071 2.198 -4.244 1.00 0.00 N ATOM 141 CA CYS A 10 -2.760 2.038 -3.633 1.00 0.00 C ATOM 142 C CYS A 10 -1.758 1.483 -4.641 1.00 0.00 C ATOM 143 O CYS A 10 -0.549 1.660 -4.490 1.00 0.00 O ATOM 144 CB CYS A 10 -2.852 1.113 -2.418 1.00 0.00 C ATOM 145 SG CYS A 10 -4.305 1.416 -1.358 1.00 0.00 S ATOM 0 H CYS A 10 -4.811 1.656 -3.799 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.413 3.018 -3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.877 0.079 -2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.949 1.227 -1.819 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.975 2.215 -0.387 1.00 0.00 H new ATOM 150 N ARG A 11 -2.268 0.816 -5.673 1.00 0.00 N ATOM 151 CA ARG A 11 -1.413 0.243 -6.706 1.00 0.00 C ATOM 152 C ARG A 11 -0.961 1.320 -7.686 1.00 0.00 C ATOM 153 O ARG A 11 -1.575 1.516 -8.735 1.00 0.00 O ATOM 154 CB ARG A 11 -2.153 -0.869 -7.453 1.00 0.00 C ATOM 155 CG ARG A 11 -1.318 -1.533 -8.536 1.00 0.00 C ATOM 156 CD ARG A 11 -2.081 -2.661 -9.212 1.00 0.00 C ATOM 157 NE ARG A 11 -1.539 -2.973 -10.533 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.371 -3.580 -10.731 1.00 0.00 C ATOM 159 NH1 ARG A 11 0.380 -3.941 -9.698 1.00 0.00 N ATOM 160 NH2 ARG A 11 0.047 -3.826 -11.965 1.00 0.00 N ATOM 0 H ARG A 11 -3.266 0.660 -5.815 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.532 -0.182 -6.225 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.473 -1.626 -6.737 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.055 -0.455 -7.904 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.028 -0.791 -9.280 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.399 -1.924 -8.100 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.043 -3.552 -8.585 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.131 -2.383 -9.307 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.088 -2.710 -11.351 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.063 -3.754 -8.747 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.274 -4.406 -9.855 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.526 -3.550 -12.762 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.942 -4.291 -12.117 1.00 0.00 H new ATOM 174 N THR A 12 0.113 2.019 -7.335 1.00 0.00 N ATOM 175 CA THR A 12 0.644 3.081 -8.181 1.00 0.00 C ATOM 176 C THR A 12 2.163 2.972 -8.308 1.00 0.00 C ATOM 177 O THR A 12 2.674 2.428 -9.287 1.00 0.00 O ATOM 178 CB THR A 12 0.258 4.448 -7.611 1.00 0.00 C ATOM 179 OG1 THR A 12 -1.151 4.591 -7.565 1.00 0.00 O ATOM 180 CG2 THR A 12 0.811 5.611 -8.407 1.00 0.00 C ATOM 0 H THR A 12 0.633 1.869 -6.470 1.00 0.00 H new ATOM 0 HA THR A 12 0.212 2.974 -9.176 1.00 0.00 H new ATOM 0 HB THR A 12 0.693 4.476 -6.612 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.504 4.107 -6.790 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.498 6.548 -7.947 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.900 5.558 -8.420 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.434 5.565 -9.429 1.00 0.00 H new ATOM 188 N MET A 13 2.878 3.489 -7.313 1.00 0.00 N ATOM 189 CA MET A 13 4.335 3.445 -7.315 1.00 0.00 C ATOM 190 C MET A 13 4.860 2.577 -6.172 1.00 0.00 C ATOM 191 O MET A 13 6.061 2.547 -5.912 1.00 0.00 O ATOM 192 CB MET A 13 4.908 4.859 -7.200 1.00 0.00 C ATOM 193 CG MET A 13 4.477 5.783 -8.327 1.00 0.00 C ATOM 194 SD MET A 13 5.776 6.933 -8.818 1.00 0.00 S ATOM 195 CE MET A 13 5.797 6.682 -10.591 1.00 0.00 C ATOM 0 H MET A 13 2.471 3.943 -6.495 1.00 0.00 H new ATOM 0 HA MET A 13 4.657 3.003 -8.258 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.599 5.291 -6.248 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.996 4.801 -7.185 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.182 5.185 -9.189 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.598 6.346 -8.014 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.553 7.326 -11.041 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.032 5.640 -10.808 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.819 6.927 -11.005 1.00 0.00 H new ATOM 205 N LYS A 14 3.949 1.875 -5.496 1.00 0.00 N ATOM 206 CA LYS A 14 4.309 1.001 -4.379 1.00 0.00 C ATOM 207 C LYS A 14 4.628 1.812 -3.122 1.00 0.00 C ATOM 208 O LYS A 14 5.347 1.348 -2.237 1.00 0.00 O ATOM 209 CB LYS A 14 5.484 0.078 -4.763 1.00 0.00 C ATOM 210 CG LYS A 14 6.864 0.569 -4.333 1.00 0.00 C ATOM 211 CD LYS A 14 7.389 -0.214 -3.140 1.00 0.00 C ATOM 212 CE LYS A 14 8.181 0.675 -2.195 1.00 0.00 C ATOM 213 NZ LYS A 14 9.301 -0.062 -1.547 1.00 0.00 N ATOM 0 H LYS A 14 2.951 1.895 -5.705 1.00 0.00 H new ATOM 0 HA LYS A 14 3.448 0.372 -4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.312 -0.904 -4.323 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.484 -0.053 -5.845 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.560 0.475 -5.166 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.812 1.628 -4.080 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.554 -0.665 -2.603 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.021 -1.030 -3.489 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.578 1.528 -2.746 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.516 1.073 -1.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.816 0.579 -0.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.921 -0.861 -1.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.949 -0.420 -2.277 1.00 0.00 H new ATOM 227 N ASN A 15 4.081 3.022 -3.046 1.00 0.00 N ATOM 228 CA ASN A 15 4.299 3.889 -1.899 1.00 0.00 C ATOM 229 C ASN A 15 3.648 3.303 -0.650 1.00 0.00 C ATOM 230 O ASN A 15 2.595 3.764 -0.210 1.00 0.00 O ATOM 231 CB ASN A 15 3.738 5.282 -2.182 1.00 0.00 C ATOM 232 CG ASN A 15 2.344 5.241 -2.780 1.00 0.00 C ATOM 233 OD1 ASN A 15 1.449 4.580 -2.253 1.00 0.00 O ATOM 234 ND2 ASN A 15 2.154 5.949 -3.887 1.00 0.00 N ATOM 0 H ASN A 15 3.483 3.422 -3.769 1.00 0.00 H new ATOM 0 HA ASN A 15 5.372 3.967 -1.723 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.715 5.855 -1.255 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.407 5.807 -2.864 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.238 5.959 -4.335 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.924 6.483 -4.290 1.00 0.00 H new ATOM 241 N VAL A 16 4.282 2.279 -0.087 1.00 0.00 N ATOM 242 CA VAL A 16 3.770 1.617 1.109 1.00 0.00 C ATOM 243 C VAL A 16 3.364 2.625 2.181 1.00 0.00 C ATOM 244 O VAL A 16 2.353 2.447 2.860 1.00 0.00 O ATOM 245 CB VAL A 16 4.808 0.649 1.702 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.194 -0.174 2.825 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.377 -0.255 0.618 1.00 0.00 C ATOM 0 H VAL A 16 5.155 1.888 -0.441 1.00 0.00 H new ATOM 0 HA VAL A 16 2.889 1.055 0.798 1.00 0.00 H new ATOM 0 HB VAL A 16 5.626 1.236 2.120 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.944 -0.852 3.231 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.842 0.491 3.613 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.355 -0.751 2.436 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.109 -0.933 1.057 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.571 -0.834 0.167 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.859 0.353 -0.147 1.00 0.00 H new ATOM 257 N LEU A 17 4.156 3.682 2.330 1.00 0.00 N ATOM 258 CA LEU A 17 3.872 4.710 3.322 1.00 0.00 C ATOM 259 C LEU A 17 2.513 5.347 3.066 1.00 0.00 C ATOM 260 O LEU A 17 1.793 5.703 3.999 1.00 0.00 O ATOM 261 CB LEU A 17 4.965 5.780 3.304 1.00 0.00 C ATOM 262 CG LEU A 17 6.394 5.248 3.421 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.357 6.128 2.639 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.812 5.162 4.881 1.00 0.00 C ATOM 0 H LEU A 17 4.997 3.848 1.777 1.00 0.00 H new ATOM 0 HA LEU A 17 3.853 4.239 4.305 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.880 6.349 2.378 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.784 6.476 4.123 1.00 0.00 H new ATOM 0 HG LEU A 17 6.425 4.245 2.995 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.369 5.734 2.734 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.069 6.138 1.588 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.325 7.143 3.034 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.831 4.782 4.946 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.765 6.153 5.332 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.139 4.489 5.413 1.00 0.00 H new ATOM 276 N ASN A 18 2.172 5.478 1.795 1.00 0.00 N ATOM 277 CA ASN A 18 0.897 6.063 1.397 1.00 0.00 C ATOM 278 C ASN A 18 -0.243 5.075 1.617 1.00 0.00 C ATOM 279 O ASN A 18 -1.377 5.469 1.894 1.00 0.00 O ATOM 280 CB ASN A 18 0.943 6.493 -0.071 1.00 0.00 C ATOM 281 CG ASN A 18 0.697 7.978 -0.247 1.00 0.00 C ATOM 282 OD1 ASN A 18 -0.106 8.576 0.469 1.00 0.00 O ATOM 283 ND2 ASN A 18 1.389 8.583 -1.206 1.00 0.00 N ATOM 0 H ASN A 18 2.762 5.186 1.016 1.00 0.00 H new ATOM 0 HA ASN A 18 0.718 6.942 2.017 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.915 6.236 -0.491 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.195 5.935 -0.634 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.265 9.582 -1.372 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.045 8.049 -1.776 1.00 0.00 H new ATOM 290 N HIS A 19 0.066 3.790 1.484 1.00 0.00 N ATOM 291 CA HIS A 19 -0.931 2.742 1.659 1.00 0.00 C ATOM 292 C HIS A 19 -1.196 2.479 3.142 1.00 0.00 C ATOM 293 O HIS A 19 -2.324 2.614 3.613 1.00 0.00 O ATOM 294 CB HIS A 19 -0.476 1.457 0.950 1.00 0.00 C ATOM 295 CG HIS A 19 -1.059 0.198 1.521 1.00 0.00 C ATOM 296 ND1 HIS A 19 -0.497 -0.703 2.364 1.00 0.00 N flip ATOM 297 CD2 HIS A 19 -2.341 -0.203 1.235 1.00 0.00 C flip ATOM 298 CE1 HIS A 19 -1.441 -1.668 2.602 1.00 0.00 C flip ATOM 299 NE2 HIS A 19 -2.530 -1.321 1.904 1.00 0.00 N flip ATOM 0 H HIS A 19 1.000 3.449 1.255 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.866 3.077 1.209 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.745 1.523 -0.104 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.611 1.395 0.998 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -3.050 0.297 0.592 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.328 -2.539 3.230 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -3.398 -1.856 1.892 1.00 0.00 H new ATOM 307 N MET A 20 -0.154 2.102 3.872 1.00 0.00 N ATOM 308 CA MET A 20 -0.285 1.819 5.298 1.00 0.00 C ATOM 309 C MET A 20 -0.902 3.000 6.046 1.00 0.00 C ATOM 310 O MET A 20 -1.464 2.833 7.128 1.00 0.00 O ATOM 311 CB MET A 20 1.079 1.477 5.899 1.00 0.00 C ATOM 312 CG MET A 20 1.011 0.445 7.013 1.00 0.00 C ATOM 313 SD MET A 20 0.514 1.160 8.592 1.00 0.00 S ATOM 314 CE MET A 20 1.036 -0.126 9.725 1.00 0.00 C ATOM 0 H MET A 20 0.790 1.985 3.503 1.00 0.00 H new ATOM 0 HA MET A 20 -0.951 0.963 5.407 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.732 1.105 5.109 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.535 2.388 6.286 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.306 -0.338 6.735 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.986 -0.029 7.124 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.796 0.170 10.746 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.518 -1.055 9.485 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.112 -0.276 9.634 1.00 0.00 H new ATOM 324 N THR A 21 -0.790 4.191 5.467 1.00 0.00 N ATOM 325 CA THR A 21 -1.333 5.393 6.085 1.00 0.00 C ATOM 326 C THR A 21 -2.864 5.383 6.070 1.00 0.00 C ATOM 327 O THR A 21 -3.501 6.112 6.830 1.00 0.00 O ATOM 328 CB THR A 21 -0.786 6.640 5.371 1.00 0.00 C ATOM 329 OG1 THR A 21 0.204 7.271 6.163 1.00 0.00 O ATOM 330 CG2 THR A 21 -1.836 7.686 5.046 1.00 0.00 C ATOM 0 H THR A 21 -0.328 4.348 4.571 1.00 0.00 H new ATOM 0 HA THR A 21 -1.018 5.417 7.128 1.00 0.00 H new ATOM 0 HB THR A 21 -0.381 6.264 4.431 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.092 7.056 5.809 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.365 8.531 4.544 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.592 7.251 4.392 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.306 8.028 5.968 1.00 0.00 H new ATOM 338 N HIS A 22 -3.451 4.563 5.200 1.00 0.00 N ATOM 339 CA HIS A 22 -4.908 4.485 5.099 1.00 0.00 C ATOM 340 C HIS A 22 -5.410 3.045 5.075 1.00 0.00 C ATOM 341 O HIS A 22 -6.617 2.805 5.113 1.00 0.00 O ATOM 342 CB HIS A 22 -5.394 5.206 3.840 1.00 0.00 C ATOM 343 CG HIS A 22 -4.864 4.633 2.555 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.672 5.400 1.426 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.483 3.371 2.214 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.199 4.642 0.454 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.072 3.409 0.907 1.00 0.00 N ATOM 0 H HIS A 22 -2.947 3.949 4.561 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.312 4.970 5.988 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.483 5.175 3.816 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.106 6.255 3.902 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -4.865 6.399 1.353 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.501 2.502 2.854 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.957 4.975 -0.544 1.00 0.00 H new ATOM 356 N CYS A 23 -4.495 2.091 4.980 1.00 0.00 N ATOM 357 CA CYS A 23 -4.862 0.698 4.915 1.00 0.00 C ATOM 358 C CYS A 23 -4.328 -0.072 6.119 1.00 0.00 C ATOM 359 O CYS A 23 -3.452 0.409 6.838 1.00 0.00 O ATOM 360 CB CYS A 23 -4.304 0.124 3.624 1.00 0.00 C ATOM 361 SG CYS A 23 -5.491 0.089 2.238 1.00 0.00 S ATOM 0 H CYS A 23 -3.491 2.265 4.947 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.948 0.605 4.932 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.434 0.710 3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.955 -0.891 3.813 1.00 0.00 H new ATOM 0 HG CYS A 23 -5.063 -0.727 1.321 1.00 0.00 H new