USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Set 1.1: A 13 LYS NZ :NH3+ -123:sc= -0.147 (180deg=-0.451) USER MOD Set 1.2: A 27 ASN : amide:sc= -0.0437 K(o=-0.19,f=-2.6) USER MOD Single : A 1 CYS N :NH3+ 148:sc= 0.291 (180deg=0.0691) USER MOD Single : A 4 SER OG : rot 180:sc= -1.09 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 96:sc= 1.13 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -178:sc= 1.06 (180deg=0.932) USER MOD Single : A 24 TYR OH : rot 145:sc= 0.497 USER MOD Single : A 26 THR OG1 : rot -55:sc= 0.425 USER MOD Single : A 30 THR OG1 : rot 85:sc= 0.0554 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.905 1.133 -6.218 1.00 0.00 N ATOM 2 CA CYS A 1 0.719 -0.302 -6.111 1.00 0.00 C ATOM 3 C CYS A 1 -0.725 -0.662 -6.421 1.00 0.00 C ATOM 4 O CYS A 1 -1.655 -0.086 -5.856 1.00 0.00 O ATOM 5 CB CYS A 1 1.085 -0.811 -4.716 1.00 0.00 C ATOM 6 SG CYS A 1 2.722 -0.288 -4.120 1.00 0.00 S ATOM 0 H3 CYS A 1 1.630 1.441 -5.539 1.00 0.00 H new ATOM 0 HA CYS A 1 1.382 -0.779 -6.833 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.330 -0.468 -4.009 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.046 -1.900 -4.720 1.00 0.00 H new ATOM 11 N GLY A 2 -0.898 -1.625 -7.311 1.00 0.00 N ATOM 12 CA GLY A 2 -2.224 -2.074 -7.696 1.00 0.00 C ATOM 13 C GLY A 2 -2.876 -2.923 -6.623 1.00 0.00 C ATOM 14 O GLY A 2 -3.239 -4.072 -6.865 1.00 0.00 O ATOM 0 H GLY A 2 -0.134 -2.111 -7.781 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.853 -1.208 -7.903 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.157 -2.648 -8.620 1.00 0.00 H new ATOM 18 N GLU A 3 -3.012 -2.355 -5.436 1.00 0.00 N ATOM 19 CA GLU A 3 -3.606 -3.050 -4.310 1.00 0.00 C ATOM 20 C GLU A 3 -4.539 -2.155 -3.522 1.00 0.00 C ATOM 21 O GLU A 3 -4.542 -0.933 -3.672 1.00 0.00 O ATOM 22 CB GLU A 3 -2.536 -3.562 -3.352 1.00 0.00 C ATOM 23 CG GLU A 3 -2.053 -4.965 -3.635 1.00 0.00 C ATOM 24 CD GLU A 3 -1.333 -5.541 -2.441 1.00 0.00 C ATOM 25 OE1 GLU A 3 -0.252 -5.027 -2.094 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.862 -6.476 -1.816 1.00 0.00 O ATOM 0 H GLU A 3 -2.714 -1.402 -5.228 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.168 -3.883 -4.732 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.683 -2.885 -3.387 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.930 -3.526 -2.336 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.900 -5.600 -3.894 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.386 -4.957 -4.497 1.00 0.00 H new ATOM 33 N SER A 4 -5.293 -2.794 -2.653 1.00 0.00 N ATOM 34 CA SER A 4 -6.222 -2.123 -1.778 1.00 0.00 C ATOM 35 C SER A 4 -6.214 -2.860 -0.447 1.00 0.00 C ATOM 36 O SER A 4 -6.257 -4.092 -0.422 1.00 0.00 O ATOM 37 CB SER A 4 -7.626 -2.121 -2.391 1.00 0.00 C ATOM 38 OG SER A 4 -8.516 -1.323 -1.633 1.00 0.00 O ATOM 0 H SER A 4 -5.275 -3.807 -2.535 1.00 0.00 H new ATOM 0 HA SER A 4 -5.929 -1.083 -1.633 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.578 -1.746 -3.413 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.004 -3.142 -2.443 1.00 0.00 H new ATOM 0 HG SER A 4 -9.404 -1.339 -2.048 1.00 0.00 H new ATOM 44 N CYS A 5 -6.121 -2.124 0.652 1.00 0.00 N ATOM 45 CA CYS A 5 -6.072 -2.735 1.978 1.00 0.00 C ATOM 46 C CYS A 5 -7.438 -3.281 2.395 1.00 0.00 C ATOM 47 O CYS A 5 -8.017 -2.862 3.403 1.00 0.00 O ATOM 48 CB CYS A 5 -5.552 -1.734 3.013 1.00 0.00 C ATOM 49 SG CYS A 5 -6.587 -0.245 3.221 1.00 0.00 S ATOM 0 H CYS A 5 -6.078 -1.105 0.654 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.381 -3.577 1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.467 -2.238 3.976 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.547 -1.424 2.726 1.00 0.00 H new ATOM 54 N PHE A 6 -7.944 -4.226 1.617 1.00 0.00 N ATOM 55 CA PHE A 6 -9.223 -4.851 1.901 1.00 0.00 C ATOM 56 C PHE A 6 -9.104 -5.658 3.185 1.00 0.00 C ATOM 57 O PHE A 6 -10.000 -5.656 4.024 1.00 0.00 O ATOM 58 CB PHE A 6 -9.643 -5.756 0.737 1.00 0.00 C ATOM 59 CG PHE A 6 -10.977 -6.423 0.934 1.00 0.00 C ATOM 60 CD1 PHE A 6 -12.102 -5.678 1.253 1.00 0.00 C ATOM 61 CD2 PHE A 6 -11.103 -7.797 0.799 1.00 0.00 C ATOM 62 CE1 PHE A 6 -13.327 -6.293 1.433 1.00 0.00 C ATOM 63 CE2 PHE A 6 -12.324 -8.415 0.978 1.00 0.00 C ATOM 64 CZ PHE A 6 -13.438 -7.662 1.296 1.00 0.00 C ATOM 0 H PHE A 6 -7.483 -4.578 0.778 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.986 -4.082 2.024 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -9.676 -5.164 -0.177 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.882 -6.523 0.593 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -12.021 -4.607 1.362 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -10.236 -8.391 0.551 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -14.197 -5.703 1.681 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -12.409 -9.486 0.870 1.00 0.00 H new ATOM 0 HZ PHE A 6 -14.394 -8.144 1.437 1.00 0.00 H new ATOM 74 N LEU A 7 -7.966 -6.322 3.336 1.00 0.00 N ATOM 75 CA LEU A 7 -7.695 -7.122 4.522 1.00 0.00 C ATOM 76 C LEU A 7 -6.936 -6.294 5.554 1.00 0.00 C ATOM 77 O LEU A 7 -6.036 -6.790 6.230 1.00 0.00 O ATOM 78 CB LEU A 7 -6.890 -8.370 4.149 1.00 0.00 C ATOM 79 CG LEU A 7 -7.577 -9.317 3.161 1.00 0.00 C ATOM 80 CD1 LEU A 7 -6.666 -10.487 2.824 1.00 0.00 C ATOM 81 CD2 LEU A 7 -8.899 -9.816 3.728 1.00 0.00 C ATOM 0 H LEU A 7 -7.213 -6.322 2.648 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.645 -7.436 4.955 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.938 -8.055 3.723 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.664 -8.923 5.061 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.784 -8.765 2.244 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.170 -11.150 2.121 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.746 -10.114 2.375 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.428 -11.037 3.734 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.372 -10.487 3.011 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.716 -10.350 4.660 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.556 -8.968 3.919 1.00 0.00 H new ATOM 93 N GLY A 8 -7.307 -5.024 5.663 1.00 0.00 N ATOM 94 CA GLY A 8 -6.664 -4.127 6.606 1.00 0.00 C ATOM 95 C GLY A 8 -5.308 -3.633 6.129 1.00 0.00 C ATOM 96 O GLY A 8 -5.040 -2.433 6.143 1.00 0.00 O ATOM 0 H GLY A 8 -8.049 -4.596 5.109 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.314 -3.270 6.785 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.542 -4.639 7.560 1.00 0.00 H new ATOM 100 N THR A 9 -4.452 -4.552 5.709 1.00 0.00 N ATOM 101 CA THR A 9 -3.121 -4.203 5.237 1.00 0.00 C ATOM 102 C THR A 9 -2.869 -4.773 3.841 1.00 0.00 C ATOM 103 O THR A 9 -3.406 -5.825 3.488 1.00 0.00 O ATOM 104 CB THR A 9 -2.049 -4.728 6.216 1.00 0.00 C ATOM 105 OG1 THR A 9 -2.426 -4.400 7.559 1.00 0.00 O ATOM 106 CG2 THR A 9 -0.683 -4.123 5.916 1.00 0.00 C ATOM 0 H THR A 9 -4.657 -5.551 5.686 1.00 0.00 H new ATOM 0 HA THR A 9 -3.057 -3.116 5.185 1.00 0.00 H new ATOM 0 HB THR A 9 -1.981 -5.809 6.097 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.746 -4.735 8.181 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.050 -4.512 6.622 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.384 -4.385 4.901 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.737 -3.038 6.010 1.00 0.00 H new ATOM 114 N CYS A 10 -2.057 -4.071 3.059 1.00 0.00 N ATOM 115 CA CYS A 10 -1.717 -4.496 1.705 1.00 0.00 C ATOM 116 C CYS A 10 -0.739 -5.673 1.767 1.00 0.00 C ATOM 117 O CYS A 10 -0.082 -5.878 2.790 1.00 0.00 O ATOM 118 CB CYS A 10 -1.090 -3.333 0.936 1.00 0.00 C ATOM 119 SG CYS A 10 -1.913 -1.728 1.221 1.00 0.00 S ATOM 0 H CYS A 10 -1.617 -3.196 3.343 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.623 -4.811 1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.041 -3.247 1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.116 -3.559 -0.130 1.00 0.00 H new ATOM 124 N TYR A 11 -0.646 -6.448 0.694 1.00 0.00 N ATOM 125 CA TYR A 11 0.249 -7.598 0.667 1.00 0.00 C ATOM 126 C TYR A 11 1.647 -7.213 0.175 1.00 0.00 C ATOM 127 O TYR A 11 2.651 -7.723 0.678 1.00 0.00 O ATOM 128 CB TYR A 11 -0.335 -8.702 -0.220 1.00 0.00 C ATOM 129 CG TYR A 11 0.469 -9.984 -0.217 1.00 0.00 C ATOM 130 CD1 TYR A 11 0.822 -10.604 0.976 1.00 0.00 C ATOM 131 CD2 TYR A 11 0.871 -10.574 -1.408 1.00 0.00 C ATOM 132 CE1 TYR A 11 1.554 -11.775 0.980 1.00 0.00 C ATOM 133 CE2 TYR A 11 1.602 -11.746 -1.411 1.00 0.00 C ATOM 134 CZ TYR A 11 1.942 -12.342 -0.215 1.00 0.00 C ATOM 135 OH TYR A 11 2.671 -13.509 -0.214 1.00 0.00 O ATOM 0 H TYR A 11 -1.176 -6.303 -0.165 1.00 0.00 H new ATOM 0 HA TYR A 11 0.344 -7.968 1.688 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.350 -8.921 0.111 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.406 -8.332 -1.243 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.519 -10.163 1.914 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.608 -10.109 -2.347 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.821 -12.244 1.915 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.906 -12.193 -2.346 1.00 0.00 H new ATOM 0 HH TYR A 11 2.862 -13.776 -1.137 1.00 0.00 H new ATOM 145 N THR A 12 1.713 -6.330 -0.814 1.00 0.00 N ATOM 146 CA THR A 12 2.992 -5.905 -1.368 1.00 0.00 C ATOM 147 C THR A 12 3.797 -5.091 -0.353 1.00 0.00 C ATOM 148 O THR A 12 3.337 -4.061 0.152 1.00 0.00 O ATOM 149 CB THR A 12 2.796 -5.077 -2.652 1.00 0.00 C ATOM 150 OG1 THR A 12 1.834 -5.716 -3.497 1.00 0.00 O ATOM 151 CG2 THR A 12 4.108 -4.922 -3.409 1.00 0.00 C ATOM 0 H THR A 12 0.898 -5.896 -1.248 1.00 0.00 H new ATOM 0 HA THR A 12 3.549 -6.810 -1.612 1.00 0.00 H new ATOM 0 HB THR A 12 2.441 -4.087 -2.367 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.951 -5.317 -3.348 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.940 -4.333 -4.311 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.836 -4.416 -2.775 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.488 -5.906 -3.683 1.00 0.00 H new ATOM 159 N LYS A 13 5.001 -5.570 -0.058 1.00 0.00 N ATOM 160 CA LYS A 13 5.885 -4.912 0.895 1.00 0.00 C ATOM 161 C LYS A 13 6.233 -3.501 0.457 1.00 0.00 C ATOM 162 O LYS A 13 6.684 -3.274 -0.665 1.00 0.00 O ATOM 163 CB LYS A 13 7.168 -5.732 1.085 1.00 0.00 C ATOM 164 CG LYS A 13 8.291 -4.965 1.774 1.00 0.00 C ATOM 165 CD LYS A 13 9.592 -5.751 1.773 1.00 0.00 C ATOM 166 CE LYS A 13 10.772 -4.874 2.168 1.00 0.00 C ATOM 167 NZ LYS A 13 11.017 -3.788 1.174 1.00 0.00 N ATOM 0 H LYS A 13 5.389 -6.419 -0.470 1.00 0.00 H new ATOM 0 HA LYS A 13 5.353 -4.847 1.844 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.936 -6.622 1.670 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.518 -6.073 0.111 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.442 -4.010 1.270 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.002 -4.741 2.801 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.513 -6.590 2.465 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.764 -6.171 0.782 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.585 -4.434 3.148 1.00 0.00 H new ATOM 0 HE3 LYS A 13 11.667 -5.490 2.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.992 -3.856 0.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.352 -3.887 0.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.877 -2.863 1.629 1.00 0.00 H new ATOM 181 N GLY A 14 6.024 -2.560 1.362 1.00 0.00 N ATOM 182 CA GLY A 14 6.313 -1.179 1.069 1.00 0.00 C ATOM 183 C GLY A 14 5.067 -0.423 0.686 1.00 0.00 C ATOM 184 O GLY A 14 4.986 0.787 0.881 1.00 0.00 O ATOM 0 H GLY A 14 5.657 -2.732 2.298 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.771 -0.710 1.939 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.038 -1.122 0.257 1.00 0.00 H new ATOM 188 N CYS A 15 4.091 -1.137 0.145 1.00 0.00 N ATOM 189 CA CYS A 15 2.842 -0.510 -0.261 1.00 0.00 C ATOM 190 C CYS A 15 1.943 -0.294 0.951 1.00 0.00 C ATOM 191 O CYS A 15 1.497 -1.245 1.591 1.00 0.00 O ATOM 192 CB CYS A 15 2.145 -1.354 -1.330 1.00 0.00 C ATOM 193 SG CYS A 15 3.207 -1.720 -2.766 1.00 0.00 S ATOM 0 H CYS A 15 4.138 -2.142 -0.022 1.00 0.00 H new ATOM 0 HA CYS A 15 3.059 0.465 -0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.814 -2.292 -0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.252 -0.830 -1.671 1.00 0.00 H new ATOM 198 N SER A 16 1.695 0.968 1.267 1.00 0.00 N ATOM 199 CA SER A 16 0.868 1.331 2.402 1.00 0.00 C ATOM 200 C SER A 16 -0.462 1.885 1.918 1.00 0.00 C ATOM 201 O SER A 16 -0.506 2.643 0.952 1.00 0.00 O ATOM 202 CB SER A 16 1.599 2.361 3.262 1.00 0.00 C ATOM 203 OG SER A 16 2.904 1.908 3.585 1.00 0.00 O ATOM 0 H SER A 16 2.061 1.764 0.745 1.00 0.00 H new ATOM 0 HA SER A 16 0.673 0.445 3.007 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.659 3.310 2.729 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.035 2.544 4.177 1.00 0.00 H new ATOM 0 HG SER A 16 3.357 2.581 4.134 1.00 0.00 H new ATOM 209 N CYS A 17 -1.537 1.490 2.574 1.00 0.00 N ATOM 210 CA CYS A 17 -2.866 1.940 2.192 1.00 0.00 C ATOM 211 C CYS A 17 -3.029 3.436 2.434 1.00 0.00 C ATOM 212 O CYS A 17 -2.652 3.953 3.486 1.00 0.00 O ATOM 213 CB CYS A 17 -3.926 1.167 2.973 1.00 0.00 C ATOM 214 SG CYS A 17 -5.578 1.187 2.204 1.00 0.00 S ATOM 0 H CYS A 17 -1.518 0.858 3.375 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.995 1.751 1.126 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.600 0.133 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.999 1.585 3.977 1.00 0.00 H new ATOM 219 N GLY A 18 -3.590 4.120 1.452 1.00 0.00 N ATOM 220 CA GLY A 18 -3.805 5.541 1.553 1.00 0.00 C ATOM 221 C GLY A 18 -5.107 5.953 0.896 1.00 0.00 C ATOM 222 O GLY A 18 -6.020 5.129 0.777 1.00 0.00 O ATOM 0 H GLY A 18 -3.904 3.706 0.574 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.817 5.835 2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.976 6.070 1.083 1.00 0.00 H new ATOM 226 N GLU A 19 -5.186 7.221 0.474 1.00 0.00 N ATOM 227 CA GLU A 19 -6.380 7.780 -0.167 1.00 0.00 C ATOM 228 C GLU A 19 -7.009 6.820 -1.175 1.00 0.00 C ATOM 229 O GLU A 19 -6.306 6.156 -1.944 1.00 0.00 O ATOM 230 CB GLU A 19 -6.041 9.116 -0.838 1.00 0.00 C ATOM 231 CG GLU A 19 -7.209 9.766 -1.575 1.00 0.00 C ATOM 232 CD GLU A 19 -8.439 9.978 -0.703 1.00 0.00 C ATOM 233 OE1 GLU A 19 -8.424 9.566 0.477 1.00 0.00 O ATOM 234 OE2 GLU A 19 -9.430 10.542 -1.209 1.00 0.00 O ATOM 0 H GLU A 19 -4.421 7.889 0.568 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.120 7.944 0.616 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.676 9.808 -0.079 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.225 8.958 -1.543 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.886 10.728 -1.973 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.481 9.144 -2.427 1.00 0.00 H new ATOM 241 N TRP A 20 -8.344 6.756 -1.133 1.00 0.00 N ATOM 242 CA TRP A 20 -9.134 5.888 -2.007 1.00 0.00 C ATOM 243 C TRP A 20 -8.843 4.418 -1.684 1.00 0.00 C ATOM 244 O TRP A 20 -9.072 3.525 -2.501 1.00 0.00 O ATOM 245 CB TRP A 20 -8.829 6.204 -3.482 1.00 0.00 C ATOM 246 CG TRP A 20 -9.785 5.583 -4.457 1.00 0.00 C ATOM 247 CD1 TRP A 20 -11.149 5.624 -4.409 1.00 0.00 C ATOM 248 CD2 TRP A 20 -9.446 4.828 -5.625 1.00 0.00 C ATOM 249 NE1 TRP A 20 -11.678 4.941 -5.477 1.00 0.00 N ATOM 250 CE2 TRP A 20 -10.652 4.442 -6.237 1.00 0.00 C ATOM 251 CE3 TRP A 20 -8.238 4.439 -6.211 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -10.685 3.689 -7.408 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -8.272 3.691 -7.373 1.00 0.00 C ATOM 254 CH2 TRP A 20 -9.488 3.323 -7.960 1.00 0.00 C ATOM 0 H TRP A 20 -8.908 7.309 -0.488 1.00 0.00 H new ATOM 0 HA TRP A 20 -10.195 6.071 -1.835 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -8.839 7.285 -3.619 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -7.820 5.863 -3.713 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -11.727 6.121 -3.644 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -12.672 4.824 -5.673 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -7.295 4.718 -5.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -11.622 3.404 -7.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -7.345 3.386 -7.835 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -9.481 2.738 -8.868 1.00 0.00 H new ATOM 265 N LYS A 21 -8.318 4.191 -0.477 1.00 0.00 N ATOM 266 CA LYS A 21 -7.953 2.854 -0.011 1.00 0.00 C ATOM 267 C LYS A 21 -6.976 2.226 -1.005 1.00 0.00 C ATOM 268 O LYS A 21 -7.026 1.030 -1.303 1.00 0.00 O ATOM 269 CB LYS A 21 -9.206 1.981 0.194 1.00 0.00 C ATOM 270 CG LYS A 21 -8.914 0.615 0.804 1.00 0.00 C ATOM 271 CD LYS A 21 -10.186 -0.150 1.132 1.00 0.00 C ATOM 272 CE LYS A 21 -10.635 0.103 2.561 1.00 0.00 C ATOM 273 NZ LYS A 21 -9.636 -0.392 3.550 1.00 0.00 N ATOM 0 H LYS A 21 -8.135 4.929 0.203 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.461 2.927 0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.906 2.513 0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.700 1.841 -0.767 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.309 0.031 0.110 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.324 0.743 1.712 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.977 0.145 0.443 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.018 -1.217 0.986 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.794 1.171 2.708 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.592 -0.389 2.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.993 -0.232 4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.477 -1.409 3.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.739 0.120 3.424 1.00 0.00 H new ATOM 287 N LEU A 22 -6.092 3.062 -1.530 1.00 0.00 N ATOM 288 CA LEU A 22 -5.109 2.614 -2.507 1.00 0.00 C ATOM 289 C LEU A 22 -3.749 2.449 -1.845 1.00 0.00 C ATOM 290 O LEU A 22 -3.342 3.281 -1.045 1.00 0.00 O ATOM 291 CB LEU A 22 -5.025 3.613 -3.666 1.00 0.00 C ATOM 292 CG LEU A 22 -4.179 3.168 -4.860 1.00 0.00 C ATOM 293 CD1 LEU A 22 -4.747 1.900 -5.478 1.00 0.00 C ATOM 294 CD2 LEU A 22 -4.108 4.278 -5.899 1.00 0.00 C ATOM 0 H LEU A 22 -6.035 4.053 -1.296 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.420 1.648 -2.904 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.036 3.821 -4.017 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.620 4.551 -3.286 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.170 2.954 -4.507 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.131 1.601 -6.326 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.752 1.103 -4.734 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.766 2.086 -5.818 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.503 3.948 -6.743 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.114 4.517 -6.245 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.657 5.165 -5.454 1.00 0.00 H new ATOM 306 N CYS A 23 -3.057 1.371 -2.164 1.00 0.00 N ATOM 307 CA CYS A 23 -1.750 1.116 -1.575 1.00 0.00 C ATOM 308 C CYS A 23 -0.639 1.790 -2.379 1.00 0.00 C ATOM 309 O CYS A 23 -0.530 1.599 -3.588 1.00 0.00 O ATOM 310 CB CYS A 23 -1.504 -0.390 -1.485 1.00 0.00 C ATOM 311 SG CYS A 23 -2.789 -1.295 -0.558 1.00 0.00 S ATOM 0 H CYS A 23 -3.373 0.660 -2.823 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.739 1.541 -0.571 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.441 -0.799 -2.493 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.538 -0.563 -1.011 1.00 0.00 H new ATOM 316 N TYR A 24 0.198 2.564 -1.696 1.00 0.00 N ATOM 317 CA TYR A 24 1.308 3.246 -2.343 1.00 0.00 C ATOM 318 C TYR A 24 2.611 2.757 -1.736 1.00 0.00 C ATOM 319 O TYR A 24 2.767 2.746 -0.516 1.00 0.00 O ATOM 320 CB TYR A 24 1.214 4.769 -2.175 1.00 0.00 C ATOM 321 CG TYR A 24 -0.142 5.367 -2.485 1.00 0.00 C ATOM 322 CD1 TYR A 24 -0.460 5.800 -3.765 1.00 0.00 C ATOM 323 CD2 TYR A 24 -1.093 5.526 -1.485 1.00 0.00 C ATOM 324 CE1 TYR A 24 -1.688 6.371 -4.041 1.00 0.00 C ATOM 325 CE2 TYR A 24 -2.324 6.091 -1.753 1.00 0.00 C ATOM 326 CZ TYR A 24 -2.618 6.512 -3.031 1.00 0.00 C ATOM 327 OH TYR A 24 -3.842 7.085 -3.298 1.00 0.00 O ATOM 0 H TYR A 24 0.127 2.733 -0.693 1.00 0.00 H new ATOM 0 HA TYR A 24 1.270 3.021 -3.409 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.480 5.023 -1.149 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.956 5.237 -2.822 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.264 5.689 -4.558 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.865 5.202 -0.480 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -1.919 6.705 -5.042 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.053 6.202 -0.964 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.533 6.647 -2.758 1.00 0.00 H new ATOM 337 N GLY A 25 3.531 2.344 -2.580 1.00 0.00 N ATOM 338 CA GLY A 25 4.801 1.847 -2.112 1.00 0.00 C ATOM 339 C GLY A 25 5.744 2.949 -1.697 1.00 0.00 C ATOM 340 O GLY A 25 5.944 3.909 -2.431 1.00 0.00 O ATOM 0 H GLY A 25 3.421 2.343 -3.594 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.635 1.179 -1.266 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.266 1.254 -2.900 1.00 0.00 H new ATOM 344 N THR A 26 6.323 2.797 -0.521 1.00 0.00 N ATOM 345 CA THR A 26 7.261 3.763 0.017 1.00 0.00 C ATOM 346 C THR A 26 8.467 3.021 0.596 1.00 0.00 C ATOM 347 O THR A 26 8.694 2.986 1.809 1.00 0.00 O ATOM 348 CB THR A 26 6.596 4.675 1.079 1.00 0.00 C ATOM 349 OG1 THR A 26 7.583 5.458 1.762 1.00 0.00 O ATOM 350 CG2 THR A 26 5.789 3.864 2.087 1.00 0.00 C ATOM 0 H THR A 26 6.155 1.997 0.090 1.00 0.00 H new ATOM 0 HA THR A 26 7.595 4.417 -0.788 1.00 0.00 H new ATOM 0 HB THR A 26 5.912 5.342 0.553 1.00 0.00 H new ATOM 0 HG1 THR A 26 8.266 4.866 2.140 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.337 4.536 2.816 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.005 3.313 1.567 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.447 3.162 2.599 1.00 0.00 H new ATOM 358 N ASN A 27 9.236 2.409 -0.291 1.00 0.00 N ATOM 359 CA ASN A 27 10.409 1.650 0.112 1.00 0.00 C ATOM 360 C ASN A 27 11.628 2.552 0.162 1.00 0.00 C ATOM 361 O ASN A 27 12.109 3.009 -0.872 1.00 0.00 O ATOM 362 CB ASN A 27 10.657 0.496 -0.862 1.00 0.00 C ATOM 363 CG ASN A 27 11.806 -0.396 -0.430 1.00 0.00 C ATOM 364 OD1 ASN A 27 11.700 -1.141 0.549 1.00 0.00 O ATOM 365 ND2 ASN A 27 12.914 -0.326 -1.153 1.00 0.00 N ATOM 0 H ASN A 27 9.068 2.423 -1.297 1.00 0.00 H new ATOM 0 HA ASN A 27 10.230 1.241 1.106 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.750 -0.102 -0.949 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.868 0.900 -1.852 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.720 -0.901 -0.908 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.961 0.303 -1.955 1.00 0.00 H new ATOM 372 N GLY A 28 12.118 2.808 1.367 1.00 0.00 N ATOM 373 CA GLY A 28 13.279 3.663 1.534 1.00 0.00 C ATOM 374 C GLY A 28 13.045 5.062 1.001 1.00 0.00 C ATOM 375 O GLY A 28 13.946 5.680 0.441 1.00 0.00 O ATOM 0 H GLY A 28 11.732 2.438 2.235 1.00 0.00 H new ATOM 0 HA2 GLY A 28 13.538 3.718 2.591 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.131 3.219 1.020 1.00 0.00 H new ATOM 379 N GLY A 29 11.826 5.559 1.176 1.00 0.00 N ATOM 380 CA GLY A 29 11.490 6.889 0.706 1.00 0.00 C ATOM 381 C GLY A 29 11.090 6.920 -0.759 1.00 0.00 C ATOM 382 O GLY A 29 10.642 7.950 -1.258 1.00 0.00 O ATOM 0 H GLY A 29 11.063 5.063 1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.672 7.285 1.308 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.345 7.548 0.857 1.00 0.00 H new ATOM 386 N THR A 30 11.235 5.796 -1.450 1.00 0.00 N ATOM 387 CA THR A 30 10.867 5.730 -2.853 1.00 0.00 C ATOM 388 C THR A 30 9.382 5.434 -2.984 1.00 0.00 C ATOM 389 O THR A 30 8.898 4.424 -2.469 1.00 0.00 O ATOM 390 CB THR A 30 11.666 4.648 -3.593 1.00 0.00 C ATOM 391 OG1 THR A 30 13.053 4.748 -3.247 1.00 0.00 O ATOM 392 CG2 THR A 30 11.507 4.784 -5.101 1.00 0.00 C ATOM 0 H THR A 30 11.602 4.926 -1.063 1.00 0.00 H new ATOM 0 HA THR A 30 11.097 6.696 -3.303 1.00 0.00 H new ATOM 0 HB THR A 30 11.279 3.674 -3.292 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.219 4.256 -2.416 1.00 0.00 H new ATOM 0 HG21 THR A 30 12.084 4.005 -5.599 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.455 4.683 -5.367 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.869 5.762 -5.418 1.00 0.00 H new ATOM 400 N ILE A 31 8.668 6.314 -3.660 1.00 0.00 N ATOM 401 CA ILE A 31 7.238 6.144 -3.846 1.00 0.00 C ATOM 402 C ILE A 31 6.942 5.496 -5.198 1.00 0.00 C ATOM 403 O ILE A 31 7.610 5.773 -6.197 1.00 0.00 O ATOM 404 CB ILE A 31 6.469 7.489 -3.718 1.00 0.00 C ATOM 405 CG1 ILE A 31 5.041 7.250 -3.217 1.00 0.00 C ATOM 406 CG2 ILE A 31 6.428 8.237 -5.044 1.00 0.00 C ATOM 407 CD1 ILE A 31 4.968 6.826 -1.766 1.00 0.00 C ATOM 0 H ILE A 31 9.054 7.154 -4.090 1.00 0.00 H new ATOM 0 HA ILE A 31 6.888 5.486 -3.051 1.00 0.00 H new ATOM 0 HB ILE A 31 7.006 8.102 -2.994 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.462 8.164 -3.349 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.572 6.484 -3.834 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.883 9.172 -4.917 1.00 0.00 H new ATOM 0 HG22 ILE A 31 7.445 8.451 -5.372 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.927 7.623 -5.793 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.926 6.675 -1.483 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.519 5.895 -1.631 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.406 7.602 -1.138 1.00 0.00 H new ATOM 419 N PHE A 32 5.940 4.637 -5.212 1.00 0.00 N ATOM 420 CA PHE A 32 5.523 3.942 -6.418 1.00 0.00 C ATOM 421 C PHE A 32 4.120 3.396 -6.215 1.00 0.00 C ATOM 422 O PHE A 32 3.818 2.821 -5.178 1.00 0.00 O ATOM 423 CB PHE A 32 6.518 2.830 -6.804 1.00 0.00 C ATOM 424 CG PHE A 32 6.919 1.908 -5.680 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.144 0.809 -5.345 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.084 2.142 -4.963 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.521 -0.038 -4.319 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.465 1.301 -3.936 1.00 0.00 C ATOM 429 CZ PHE A 32 7.684 0.210 -3.613 1.00 0.00 C ATOM 0 H PHE A 32 5.390 4.400 -4.386 1.00 0.00 H new ATOM 0 HA PHE A 32 5.513 4.645 -7.251 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.079 2.233 -7.603 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.417 3.294 -7.210 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.234 0.612 -5.892 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.701 2.993 -5.211 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.908 -0.892 -4.069 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.374 1.497 -3.386 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.981 -0.449 -2.810 1.00 0.00 H new ATOM 439 N ASP A 33 3.257 3.617 -7.190 1.00 0.00 N ATOM 440 CA ASP A 33 1.870 3.173 -7.100 1.00 0.00 C ATOM 441 C ASP A 33 1.776 1.652 -7.072 1.00 0.00 C ATOM 442 O ASP A 33 2.477 0.963 -7.817 1.00 0.00 O ATOM 443 CB ASP A 33 1.062 3.732 -8.269 1.00 0.00 C ATOM 444 CG ASP A 33 -0.383 3.274 -8.239 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.054 3.503 -7.213 1.00 0.00 O ATOM 446 OD2 ASP A 33 -0.841 2.685 -9.240 1.00 0.00 O ATOM 0 H ASP A 33 3.489 4.102 -8.057 1.00 0.00 H new ATOM 0 HA ASP A 33 1.455 3.551 -6.166 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.096 4.821 -8.244 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.521 3.420 -9.207 1.00 0.00 H new