USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 230 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 23 LYS NZ :NH3+ 178:sc= 0.0667 (180deg=-0.972) USER MOD Set 1.2: A 26 THR OG1 : rot 100:sc= 0.877 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 14 GLN : amide:sc= -1.3 K(o=-1.3,f=-5.2!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -153:sc= -0.122 (180deg=-1.05) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 6 19.501 -3.410 -9.869 1.00 0.00 N ATOM 74 CA CYS A 6 19.839 -2.834 -8.536 1.00 0.00 C ATOM 75 C CYS A 6 21.091 -1.956 -8.632 1.00 0.00 C ATOM 76 O CYS A 6 21.236 -0.989 -7.910 1.00 0.00 O ATOM 77 CB CYS A 6 20.102 -4.043 -7.638 1.00 0.00 C ATOM 78 SG CYS A 6 19.974 -3.545 -5.903 1.00 0.00 S ATOM 0 HA CYS A 6 19.040 -2.201 -8.149 1.00 0.00 H new ATOM 0 HB2 CYS A 6 19.383 -4.833 -7.855 1.00 0.00 H new ATOM 0 HB3 CYS A 6 21.093 -4.450 -7.839 1.00 0.00 H new ATOM 83 N ILE A 7 21.997 -2.284 -9.512 1.00 0.00 N ATOM 84 CA ILE A 7 23.237 -1.464 -9.643 1.00 0.00 C ATOM 85 C ILE A 7 22.882 -0.021 -10.015 1.00 0.00 C ATOM 86 O ILE A 7 23.700 0.872 -9.916 1.00 0.00 O ATOM 87 CB ILE A 7 24.038 -2.124 -10.766 1.00 0.00 C ATOM 88 CG1 ILE A 7 23.289 -1.968 -12.090 1.00 0.00 C ATOM 89 CG2 ILE A 7 24.225 -3.612 -10.456 1.00 0.00 C ATOM 90 CD1 ILE A 7 24.201 -2.390 -13.243 1.00 0.00 C ATOM 0 H ILE A 7 21.934 -3.082 -10.145 1.00 0.00 H new ATOM 0 HA ILE A 7 23.801 -1.423 -8.711 1.00 0.00 H new ATOM 0 HB ILE A 7 25.014 -1.645 -10.844 1.00 0.00 H new ATOM 0 HG12 ILE A 7 22.386 -2.579 -12.084 1.00 0.00 H new ATOM 0 HG13 ILE A 7 22.973 -0.933 -12.222 1.00 0.00 H new ATOM 0 HG21 ILE A 7 24.796 -4.082 -11.257 1.00 0.00 H new ATOM 0 HG22 ILE A 7 24.762 -3.723 -9.514 1.00 0.00 H new ATOM 0 HG23 ILE A 7 23.250 -4.092 -10.376 1.00 0.00 H new ATOM 0 HD11 ILE A 7 23.668 -2.279 -14.188 1.00 0.00 H new ATOM 0 HD12 ILE A 7 25.091 -1.760 -13.252 1.00 0.00 H new ATOM 0 HD13 ILE A 7 24.495 -3.431 -13.112 1.00 0.00 H new ATOM 102 N ARG A 8 21.672 0.213 -10.441 1.00 0.00 N ATOM 103 CA ARG A 8 21.271 1.600 -10.816 1.00 0.00 C ATOM 104 C ARG A 8 21.312 2.510 -9.587 1.00 0.00 C ATOM 105 O ARG A 8 21.645 3.675 -9.675 1.00 0.00 O ATOM 106 CB ARG A 8 19.842 1.470 -11.341 1.00 0.00 C ATOM 107 CG ARG A 8 19.871 0.898 -12.760 1.00 0.00 C ATOM 108 CD ARG A 8 20.415 1.953 -13.725 1.00 0.00 C ATOM 109 NE ARG A 8 20.244 1.356 -15.080 1.00 0.00 N ATOM 110 CZ ARG A 8 21.241 0.741 -15.654 1.00 0.00 C ATOM 111 NH1 ARG A 8 21.824 1.274 -16.693 1.00 0.00 N ATOM 112 NH2 ARG A 8 21.654 -0.406 -15.192 1.00 0.00 N ATOM 0 H ARG A 8 20.944 -0.494 -10.546 1.00 0.00 H new ATOM 0 HA ARG A 8 21.938 2.038 -11.558 1.00 0.00 H new ATOM 0 HB2 ARG A 8 19.260 0.820 -10.687 1.00 0.00 H new ATOM 0 HB3 ARG A 8 19.353 2.444 -11.340 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.496 0.005 -12.791 1.00 0.00 H new ATOM 0 HG3 ARG A 8 18.868 0.596 -13.062 1.00 0.00 H new ATOM 0 HD2 ARG A 8 19.868 2.891 -13.634 1.00 0.00 H new ATOM 0 HD3 ARG A 8 21.462 2.174 -13.520 1.00 0.00 H new ATOM 0 HE ARG A 8 19.346 1.428 -15.559 1.00 0.00 H new ATOM 0 HH11 ARG A 8 21.500 2.171 -17.055 1.00 0.00 H new ATOM 0 HH12 ARG A 8 22.604 0.794 -17.142 1.00 0.00 H new ATOM 0 HH21 ARG A 8 21.197 -0.823 -14.381 1.00 0.00 H new ATOM 0 HH22 ARG A 8 22.434 -0.886 -15.642 1.00 0.00 H new ATOM 126 N ASN A 9 20.977 1.986 -8.443 1.00 0.00 N ATOM 127 CA ASN A 9 21.000 2.819 -7.207 1.00 0.00 C ATOM 128 C ASN A 9 22.437 3.237 -6.883 1.00 0.00 C ATOM 129 O ASN A 9 22.673 4.251 -6.255 1.00 0.00 O ATOM 130 CB ASN A 9 20.441 1.918 -6.105 1.00 0.00 C ATOM 131 CG ASN A 9 18.981 1.581 -6.414 1.00 0.00 C ATOM 132 OD1 ASN A 9 18.199 2.453 -6.737 1.00 0.00 O ATOM 133 ND2 ASN A 9 18.577 0.342 -6.329 1.00 0.00 N ATOM 0 H ASN A 9 20.688 1.017 -8.309 1.00 0.00 H new ATOM 0 HA ASN A 9 20.417 3.734 -7.315 1.00 0.00 H new ATOM 0 HB2 ASN A 9 21.030 1.003 -6.035 1.00 0.00 H new ATOM 0 HB3 ASN A 9 20.513 2.419 -5.139 1.00 0.00 H new ATOM 0 HD21 ASN A 9 17.606 0.107 -6.534 1.00 0.00 H new ATOM 0 HD22 ASN A 9 19.233 -0.391 -6.058 1.00 0.00 H new ATOM 140 N GLY A 10 23.398 2.465 -7.310 1.00 0.00 N ATOM 141 CA GLY A 10 24.819 2.818 -7.032 1.00 0.00 C ATOM 142 C GLY A 10 25.480 1.702 -6.218 1.00 0.00 C ATOM 143 O GLY A 10 26.649 1.770 -5.892 1.00 0.00 O ATOM 0 H GLY A 10 23.261 1.604 -7.840 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.357 2.965 -7.969 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.869 3.759 -6.484 1.00 0.00 H new ATOM 147 N GLY A 11 24.744 0.675 -5.885 1.00 0.00 N ATOM 148 CA GLY A 11 25.336 -0.438 -5.091 1.00 0.00 C ATOM 149 C GLY A 11 26.035 -1.427 -6.027 1.00 0.00 C ATOM 150 O GLY A 11 26.105 -1.223 -7.222 1.00 0.00 O ATOM 0 H GLY A 11 23.760 0.560 -6.129 1.00 0.00 H new ATOM 0 HA2 GLY A 11 26.049 -0.042 -4.367 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.557 -0.948 -4.525 1.00 0.00 H new ATOM 154 N ILE A 12 26.551 -2.498 -5.490 1.00 0.00 N ATOM 155 CA ILE A 12 27.245 -3.506 -6.344 1.00 0.00 C ATOM 156 C ILE A 12 26.684 -4.903 -6.066 1.00 0.00 C ATOM 157 O ILE A 12 26.022 -5.127 -5.072 1.00 0.00 O ATOM 158 CB ILE A 12 28.717 -3.429 -5.933 1.00 0.00 C ATOM 159 CG1 ILE A 12 28.843 -3.715 -4.434 1.00 0.00 C ATOM 160 CG2 ILE A 12 29.257 -2.029 -6.234 1.00 0.00 C ATOM 161 CD1 ILE A 12 30.322 -3.828 -4.058 1.00 0.00 C ATOM 0 H ILE A 12 26.523 -2.720 -4.495 1.00 0.00 H new ATOM 0 HA ILE A 12 27.109 -3.312 -7.408 1.00 0.00 H new ATOM 0 HB ILE A 12 29.291 -4.167 -6.493 1.00 0.00 H new ATOM 0 HG12 ILE A 12 28.371 -2.918 -3.860 1.00 0.00 H new ATOM 0 HG13 ILE A 12 28.322 -4.639 -4.184 1.00 0.00 H new ATOM 0 HG21 ILE A 12 30.306 -1.973 -5.942 1.00 0.00 H new ATOM 0 HG22 ILE A 12 29.166 -1.826 -7.301 1.00 0.00 H new ATOM 0 HG23 ILE A 12 28.684 -1.290 -5.674 1.00 0.00 H new ATOM 0 HD11 ILE A 12 30.412 -4.032 -2.991 1.00 0.00 H new ATOM 0 HD12 ILE A 12 30.780 -4.641 -4.622 1.00 0.00 H new ATOM 0 HD13 ILE A 12 30.830 -2.892 -4.293 1.00 0.00 H new ATOM 173 N CYS A 13 26.936 -5.845 -6.935 1.00 0.00 N ATOM 174 CA CYS A 13 26.405 -7.221 -6.705 1.00 0.00 C ATOM 175 C CYS A 13 27.527 -8.138 -6.209 1.00 0.00 C ATOM 176 O CYS A 13 28.690 -7.912 -6.475 1.00 0.00 O ATOM 177 CB CYS A 13 25.876 -7.718 -8.061 1.00 0.00 C ATOM 178 SG CYS A 13 25.202 -6.341 -9.034 1.00 0.00 S ATOM 0 H CYS A 13 27.482 -5.724 -7.788 1.00 0.00 H new ATOM 0 HA CYS A 13 25.617 -7.221 -5.952 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.681 -8.201 -8.615 1.00 0.00 H new ATOM 0 HB3 CYS A 13 25.103 -8.469 -7.902 1.00 0.00 H new ATOM 183 N GLN A 14 27.184 -9.174 -5.493 1.00 0.00 N ATOM 184 CA GLN A 14 28.228 -10.111 -4.981 1.00 0.00 C ATOM 185 C GLN A 14 27.654 -11.524 -4.872 1.00 0.00 C ATOM 186 O GLN A 14 26.473 -11.710 -4.667 1.00 0.00 O ATOM 187 CB GLN A 14 28.600 -9.580 -3.599 1.00 0.00 C ATOM 188 CG GLN A 14 29.760 -10.402 -3.031 1.00 0.00 C ATOM 189 CD GLN A 14 31.059 -10.009 -3.737 1.00 0.00 C ATOM 190 OE1 GLN A 14 31.154 -10.082 -4.946 1.00 0.00 O ATOM 191 NE2 GLN A 14 32.073 -9.592 -3.029 1.00 0.00 N ATOM 0 H GLN A 14 26.225 -9.413 -5.240 1.00 0.00 H new ATOM 0 HA GLN A 14 29.094 -10.164 -5.641 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.883 -8.530 -3.666 1.00 0.00 H new ATOM 0 HB3 GLN A 14 27.740 -9.637 -2.932 1.00 0.00 H new ATOM 0 HG2 GLN A 14 29.850 -10.230 -1.958 1.00 0.00 H new ATOM 0 HG3 GLN A 14 29.567 -11.466 -3.168 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.995 -9.530 -2.014 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.943 -9.328 -3.491 1.00 0.00 H new ATOM 200 N TYR A 15 28.481 -12.522 -5.007 1.00 0.00 N ATOM 201 CA TYR A 15 27.976 -13.921 -4.913 1.00 0.00 C ATOM 202 C TYR A 15 27.237 -14.126 -3.590 1.00 0.00 C ATOM 203 O TYR A 15 26.170 -14.707 -3.545 1.00 0.00 O ATOM 204 CB TYR A 15 29.223 -14.803 -4.978 1.00 0.00 C ATOM 205 CG TYR A 15 28.806 -16.254 -4.948 1.00 0.00 C ATOM 206 CD1 TYR A 15 28.086 -16.798 -6.018 1.00 0.00 C ATOM 207 CD2 TYR A 15 29.136 -17.054 -3.848 1.00 0.00 C ATOM 208 CE1 TYR A 15 27.695 -18.142 -5.989 1.00 0.00 C ATOM 209 CE2 TYR A 15 28.747 -18.398 -3.818 1.00 0.00 C ATOM 210 CZ TYR A 15 28.026 -18.942 -4.888 1.00 0.00 C ATOM 211 OH TYR A 15 27.642 -20.266 -4.859 1.00 0.00 O ATOM 0 H TYR A 15 29.482 -12.431 -5.178 1.00 0.00 H new ATOM 0 HA TYR A 15 27.272 -14.160 -5.710 1.00 0.00 H new ATOM 0 HB2 TYR A 15 29.785 -14.592 -5.888 1.00 0.00 H new ATOM 0 HB3 TYR A 15 29.882 -14.584 -4.138 1.00 0.00 H new ATOM 0 HD1 TYR A 15 27.832 -16.180 -6.867 1.00 0.00 H new ATOM 0 HD2 TYR A 15 29.691 -16.634 -3.022 1.00 0.00 H new ATOM 0 HE1 TYR A 15 27.139 -18.561 -6.814 1.00 0.00 H new ATOM 0 HE2 TYR A 15 29.003 -19.016 -2.970 1.00 0.00 H new ATOM 0 HH TYR A 15 27.952 -20.678 -4.026 1.00 0.00 H new ATOM 221 N ARG A 16 27.796 -13.651 -2.514 1.00 0.00 N ATOM 222 CA ARG A 16 27.130 -13.813 -1.189 1.00 0.00 C ATOM 223 C ARG A 16 27.495 -12.647 -0.267 1.00 0.00 C ATOM 224 O ARG A 16 28.608 -12.158 -0.280 1.00 0.00 O ATOM 225 CB ARG A 16 27.671 -15.129 -0.628 1.00 0.00 C ATOM 226 CG ARG A 16 27.088 -16.306 -1.414 1.00 0.00 C ATOM 227 CD ARG A 16 25.576 -16.382 -1.185 1.00 0.00 C ATOM 228 NE ARG A 16 25.422 -16.595 0.282 1.00 0.00 N ATOM 229 CZ ARG A 16 25.296 -17.804 0.756 1.00 0.00 C ATOM 230 NH1 ARG A 16 24.326 -18.572 0.339 1.00 0.00 N ATOM 231 NH2 ARG A 16 26.140 -18.248 1.647 1.00 0.00 N ATOM 0 H ARG A 16 28.688 -13.156 -2.493 1.00 0.00 H new ATOM 0 HA ARG A 16 26.043 -13.823 -1.274 1.00 0.00 H new ATOM 0 HB2 ARG A 16 28.759 -15.142 -0.690 1.00 0.00 H new ATOM 0 HB3 ARG A 16 27.411 -15.220 0.427 1.00 0.00 H new ATOM 0 HG2 ARG A 16 27.299 -16.186 -2.477 1.00 0.00 H new ATOM 0 HG3 ARG A 16 27.560 -17.236 -1.098 1.00 0.00 H new ATOM 0 HD2 ARG A 16 25.081 -15.465 -1.505 1.00 0.00 H new ATOM 0 HD3 ARG A 16 25.131 -17.200 -1.752 1.00 0.00 H new ATOM 0 HE ARG A 16 25.415 -15.796 0.915 1.00 0.00 H new ATOM 0 HH11 ARG A 16 23.666 -18.227 -0.358 1.00 0.00 H new ATOM 0 HH12 ARG A 16 24.228 -19.517 0.710 1.00 0.00 H new ATOM 0 HH21 ARG A 16 26.899 -17.650 1.973 1.00 0.00 H new ATOM 0 HH22 ARG A 16 26.041 -19.193 2.017 1.00 0.00 H new ATOM 245 N CYS A 17 26.567 -12.197 0.533 1.00 0.00 N ATOM 246 CA CYS A 17 26.862 -11.063 1.456 1.00 0.00 C ATOM 247 C CYS A 17 26.913 -11.561 2.903 1.00 0.00 C ATOM 248 O CYS A 17 26.292 -12.543 3.254 1.00 0.00 O ATOM 249 CB CYS A 17 25.699 -10.087 1.269 1.00 0.00 C ATOM 250 SG CYS A 17 25.781 -9.358 -0.386 1.00 0.00 S ATOM 0 H CYS A 17 25.617 -12.565 0.588 1.00 0.00 H new ATOM 0 HA CYS A 17 27.824 -10.597 1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.750 -10.606 1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.743 -9.303 2.025 1.00 0.00 H new ATOM 255 N ILE A 18 27.649 -10.888 3.745 1.00 0.00 N ATOM 256 CA ILE A 18 27.737 -11.322 5.169 1.00 0.00 C ATOM 257 C ILE A 18 26.885 -10.411 6.053 1.00 0.00 C ATOM 258 O ILE A 18 26.306 -9.448 5.591 1.00 0.00 O ATOM 259 CB ILE A 18 29.217 -11.193 5.537 1.00 0.00 C ATOM 260 CG1 ILE A 18 29.642 -9.726 5.446 1.00 0.00 C ATOM 261 CG2 ILE A 18 30.058 -12.029 4.572 1.00 0.00 C ATOM 262 CD1 ILE A 18 31.097 -9.593 5.898 1.00 0.00 C ATOM 0 H ILE A 18 28.192 -10.058 3.509 1.00 0.00 H new ATOM 0 HA ILE A 18 27.370 -12.338 5.312 1.00 0.00 H new ATOM 0 HB ILE A 18 29.369 -11.551 6.555 1.00 0.00 H new ATOM 0 HG12 ILE A 18 29.533 -9.366 4.423 1.00 0.00 H new ATOM 0 HG13 ILE A 18 28.997 -9.109 6.071 1.00 0.00 H new ATOM 0 HG21 ILE A 18 31.112 -11.937 4.834 1.00 0.00 H new ATOM 0 HG22 ILE A 18 29.757 -13.075 4.639 1.00 0.00 H new ATOM 0 HG23 ILE A 18 29.905 -11.672 3.553 1.00 0.00 H new ATOM 0 HD11 ILE A 18 31.404 -8.549 5.835 1.00 0.00 H new ATOM 0 HD12 ILE A 18 31.191 -9.937 6.928 1.00 0.00 H new ATOM 0 HD13 ILE A 18 31.735 -10.198 5.254 1.00 0.00 H new ATOM 274 N GLY A 19 26.802 -10.706 7.321 1.00 0.00 N ATOM 275 CA GLY A 19 25.987 -9.855 8.231 1.00 0.00 C ATOM 276 C GLY A 19 26.544 -8.430 8.233 1.00 0.00 C ATOM 277 O GLY A 19 25.812 -7.469 8.364 1.00 0.00 O ATOM 0 H GLY A 19 27.263 -11.500 7.766 1.00 0.00 H new ATOM 0 HA2 GLY A 19 24.947 -9.850 7.906 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.003 -10.265 9.241 1.00 0.00 H new ATOM 281 N LEU A 20 27.832 -8.284 8.086 1.00 0.00 N ATOM 282 CA LEU A 20 28.430 -6.918 8.078 1.00 0.00 C ATOM 283 C LEU A 20 27.862 -6.103 6.913 1.00 0.00 C ATOM 284 O LEU A 20 27.664 -4.908 7.015 1.00 0.00 O ATOM 285 CB LEU A 20 29.933 -7.140 7.898 1.00 0.00 C ATOM 286 CG LEU A 20 30.556 -7.545 9.237 1.00 0.00 C ATOM 287 CD1 LEU A 20 30.185 -6.514 10.305 1.00 0.00 C ATOM 288 CD2 LEU A 20 30.028 -8.920 9.652 1.00 0.00 C ATOM 0 H LEU A 20 28.496 -9.050 7.971 1.00 0.00 H new ATOM 0 HA LEU A 20 28.210 -6.365 8.991 1.00 0.00 H new ATOM 0 HB2 LEU A 20 30.110 -7.916 7.154 1.00 0.00 H new ATOM 0 HB3 LEU A 20 30.404 -6.230 7.527 1.00 0.00 H new ATOM 0 HG LEU A 20 31.640 -7.588 9.134 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.628 -6.802 11.258 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.561 -5.534 10.011 1.00 0.00 H new ATOM 0 HD13 LEU A 20 29.101 -6.470 10.408 1.00 0.00 H new ATOM 0 HD21 LEU A 20 30.472 -9.208 10.605 1.00 0.00 H new ATOM 0 HD22 LEU A 20 28.944 -8.878 9.755 1.00 0.00 H new ATOM 0 HD23 LEU A 20 30.292 -9.656 8.892 1.00 0.00 H new ATOM 300 N ARG A 21 27.595 -6.742 5.806 1.00 0.00 N ATOM 301 CA ARG A 21 27.037 -6.007 4.635 1.00 0.00 C ATOM 302 C ARG A 21 25.520 -6.206 4.564 1.00 0.00 C ATOM 303 O ARG A 21 25.000 -7.231 4.960 1.00 0.00 O ATOM 304 CB ARG A 21 27.717 -6.631 3.415 1.00 0.00 C ATOM 305 CG ARG A 21 29.230 -6.422 3.512 1.00 0.00 C ATOM 306 CD ARG A 21 29.898 -6.917 2.227 1.00 0.00 C ATOM 307 NE ARG A 21 31.359 -6.746 2.468 1.00 0.00 N ATOM 308 CZ ARG A 21 32.211 -6.972 1.506 1.00 0.00 C ATOM 309 NH1 ARG A 21 31.912 -7.811 0.552 1.00 0.00 N ATOM 310 NH2 ARG A 21 33.363 -6.359 1.499 1.00 0.00 N ATOM 0 H ARG A 21 27.739 -7.741 5.662 1.00 0.00 H new ATOM 0 HA ARG A 21 27.216 -4.933 4.696 1.00 0.00 H new ATOM 0 HB2 ARG A 21 27.489 -7.696 3.363 1.00 0.00 H new ATOM 0 HB3 ARG A 21 27.334 -6.178 2.501 1.00 0.00 H new ATOM 0 HG2 ARG A 21 29.453 -5.366 3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 21 29.628 -6.961 4.372 1.00 0.00 H new ATOM 0 HD2 ARG A 21 29.649 -7.959 2.028 1.00 0.00 H new ATOM 0 HD3 ARG A 21 29.569 -6.340 1.363 1.00 0.00 H new ATOM 0 HE ARG A 21 31.693 -6.452 3.386 1.00 0.00 H new ATOM 0 HH11 ARG A 21 31.012 -8.291 0.558 1.00 0.00 H new ATOM 0 HH12 ARG A 21 32.579 -7.987 -0.200 1.00 0.00 H new ATOM 0 HH21 ARG A 21 33.597 -5.704 2.245 1.00 0.00 H new ATOM 0 HH22 ARG A 21 34.030 -6.535 0.747 1.00 0.00 H new ATOM 324 N HIS A 22 24.806 -5.236 4.064 1.00 0.00 N ATOM 325 CA HIS A 22 23.324 -5.373 3.970 1.00 0.00 C ATOM 326 C HIS A 22 22.902 -5.570 2.510 1.00 0.00 C ATOM 327 O HIS A 22 23.367 -4.883 1.623 1.00 0.00 O ATOM 328 CB HIS A 22 22.769 -4.059 4.518 1.00 0.00 C ATOM 329 CG HIS A 22 23.165 -3.913 5.962 1.00 0.00 C ATOM 330 ND1 HIS A 22 24.266 -3.168 6.354 1.00 0.00 N ATOM 331 CD2 HIS A 22 22.618 -4.411 7.118 1.00 0.00 C ATOM 332 CE1 HIS A 22 24.346 -3.239 7.695 1.00 0.00 C ATOM 333 NE2 HIS A 22 23.365 -3.984 8.211 1.00 0.00 N ATOM 0 H HIS A 22 25.184 -4.355 3.716 1.00 0.00 H new ATOM 0 HA HIS A 22 22.952 -6.234 4.525 1.00 0.00 H new ATOM 0 HB2 HIS A 22 23.152 -3.220 3.938 1.00 0.00 H new ATOM 0 HB3 HIS A 22 21.683 -4.043 4.424 1.00 0.00 H new ATOM 0 HD2 HIS A 22 21.741 -5.039 7.171 1.00 0.00 H new ATOM 0 HE1 HIS A 22 25.110 -2.753 8.283 1.00 0.00 H new ATOM 0 HE2 HIS A 22 23.199 -4.195 9.195 1.00 0.00 H new ATOM 341 N LYS A 23 22.025 -6.502 2.257 1.00 0.00 N ATOM 342 CA LYS A 23 21.576 -6.742 0.854 1.00 0.00 C ATOM 343 C LYS A 23 20.253 -6.015 0.589 1.00 0.00 C ATOM 344 O LYS A 23 19.209 -6.416 1.062 1.00 0.00 O ATOM 345 CB LYS A 23 21.382 -8.255 0.749 1.00 0.00 C ATOM 346 CG LYS A 23 20.863 -8.604 -0.649 1.00 0.00 C ATOM 347 CD LYS A 23 20.412 -10.067 -0.679 1.00 0.00 C ATOM 348 CE LYS A 23 19.898 -10.411 -2.078 1.00 0.00 C ATOM 349 NZ LYS A 23 18.442 -10.095 -2.038 1.00 0.00 N ATOM 0 H LYS A 23 21.600 -7.108 2.959 1.00 0.00 H new ATOM 0 HA LYS A 23 22.296 -6.372 0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 23 22.325 -8.768 0.938 1.00 0.00 H new ATOM 0 HB3 LYS A 23 20.677 -8.596 1.507 1.00 0.00 H new ATOM 0 HG2 LYS A 23 20.031 -7.951 -0.913 1.00 0.00 H new ATOM 0 HG3 LYS A 23 21.645 -8.439 -1.390 1.00 0.00 H new ATOM 0 HD2 LYS A 23 21.243 -10.721 -0.414 1.00 0.00 H new ATOM 0 HD3 LYS A 23 19.628 -10.233 0.060 1.00 0.00 H new ATOM 0 HE2 LYS A 23 20.409 -9.825 -2.842 1.00 0.00 H new ATOM 0 HE3 LYS A 23 20.068 -11.461 -2.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 18.022 -10.272 -2.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 17.976 -10.697 -1.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 18.311 -9.095 -1.784 1.00 0.00 H new ATOM 363 N ILE A 24 20.288 -4.953 -0.169 1.00 0.00 N ATOM 364 CA ILE A 24 19.032 -4.208 -0.466 1.00 0.00 C ATOM 365 C ILE A 24 18.130 -5.038 -1.383 1.00 0.00 C ATOM 366 O ILE A 24 16.919 -4.970 -1.310 1.00 0.00 O ATOM 367 CB ILE A 24 19.484 -2.933 -1.178 1.00 0.00 C ATOM 368 CG1 ILE A 24 18.298 -1.977 -1.317 1.00 0.00 C ATOM 369 CG2 ILE A 24 20.018 -3.290 -2.567 1.00 0.00 C ATOM 370 CD1 ILE A 24 18.787 -0.635 -1.865 1.00 0.00 C ATOM 0 H ILE A 24 21.132 -4.569 -0.595 1.00 0.00 H new ATOM 0 HA ILE A 24 18.460 -3.991 0.436 1.00 0.00 H new ATOM 0 HB ILE A 24 20.271 -2.451 -0.598 1.00 0.00 H new ATOM 0 HG12 ILE A 24 17.549 -2.404 -1.985 1.00 0.00 H new ATOM 0 HG13 ILE A 24 17.817 -1.834 -0.349 1.00 0.00 H new ATOM 0 HG21 ILE A 24 20.341 -2.382 -3.077 1.00 0.00 H new ATOM 0 HG22 ILE A 24 20.863 -3.971 -2.468 1.00 0.00 H new ATOM 0 HG23 ILE A 24 19.230 -3.771 -3.147 1.00 0.00 H new ATOM 0 HD11 ILE A 24 17.942 0.047 -1.964 1.00 0.00 H new ATOM 0 HD12 ILE A 24 19.520 -0.208 -1.180 1.00 0.00 H new ATOM 0 HD13 ILE A 24 19.248 -0.787 -2.841 1.00 0.00 H new ATOM 382 N GLY A 25 18.716 -5.820 -2.245 1.00 0.00 N ATOM 383 CA GLY A 25 17.903 -6.658 -3.172 1.00 0.00 C ATOM 384 C GLY A 25 18.803 -7.709 -3.825 1.00 0.00 C ATOM 385 O GLY A 25 19.957 -7.854 -3.474 1.00 0.00 O ATOM 0 H GLY A 25 19.726 -5.916 -2.349 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.094 -7.144 -2.626 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.442 -6.032 -3.936 1.00 0.00 H new ATOM 389 N THR A 26 18.286 -8.444 -4.770 1.00 0.00 N ATOM 390 CA THR A 26 19.117 -9.486 -5.442 1.00 0.00 C ATOM 391 C THR A 26 19.543 -9.010 -6.834 1.00 0.00 C ATOM 392 O THR A 26 18.786 -9.078 -7.782 1.00 0.00 O ATOM 393 CB THR A 26 18.206 -10.709 -5.551 1.00 0.00 C ATOM 394 OG1 THR A 26 17.735 -11.063 -4.258 1.00 0.00 O ATOM 395 CG2 THR A 26 18.986 -11.882 -6.149 1.00 0.00 C ATOM 0 H THR A 26 17.326 -8.370 -5.107 1.00 0.00 H new ATOM 0 HA THR A 26 20.030 -9.704 -4.889 1.00 0.00 H new ATOM 0 HB THR A 26 17.360 -10.473 -6.196 1.00 0.00 H new ATOM 0 HG1 THR A 26 16.825 -10.719 -4.136 1.00 0.00 H new ATOM 0 HG21 THR A 26 18.333 -12.752 -6.225 1.00 0.00 H new ATOM 0 HG22 THR A 26 19.347 -11.611 -7.141 1.00 0.00 H new ATOM 0 HG23 THR A 26 19.834 -12.120 -5.507 1.00 0.00 H new ATOM 403 N CYS A 27 20.751 -8.533 -6.966 1.00 0.00 N ATOM 404 CA CYS A 27 21.223 -8.059 -8.299 1.00 0.00 C ATOM 405 C CYS A 27 20.992 -9.149 -9.346 1.00 0.00 C ATOM 406 O CYS A 27 20.533 -8.892 -10.441 1.00 0.00 O ATOM 407 CB CYS A 27 22.718 -7.796 -8.117 1.00 0.00 C ATOM 408 SG CYS A 27 23.369 -6.976 -9.592 1.00 0.00 S ATOM 0 H CYS A 27 21.431 -8.451 -6.210 1.00 0.00 H new ATOM 0 HA CYS A 27 20.694 -7.169 -8.639 1.00 0.00 H new ATOM 0 HB2 CYS A 27 22.884 -7.173 -7.238 1.00 0.00 H new ATOM 0 HB3 CYS A 27 23.245 -8.735 -7.947 1.00 0.00 H new ATOM 413 N GLY A 28 21.307 -10.364 -9.008 1.00 0.00 N ATOM 414 CA GLY A 28 21.110 -11.489 -9.963 1.00 0.00 C ATOM 415 C GLY A 28 20.941 -12.783 -9.167 1.00 0.00 C ATOM 416 O GLY A 28 20.684 -12.757 -7.980 1.00 0.00 O ATOM 0 H GLY A 28 21.696 -10.630 -8.104 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.232 -11.309 -10.583 1.00 0.00 H new ATOM 0 HA3 GLY A 28 21.964 -11.568 -10.636 1.00 0.00 H new ATOM 420 N SER A 29 21.086 -13.913 -9.798 1.00 0.00 N ATOM 421 CA SER A 29 20.935 -15.190 -9.052 1.00 0.00 C ATOM 422 C SER A 29 22.286 -15.642 -8.492 1.00 0.00 C ATOM 423 O SER A 29 22.362 -16.079 -7.360 1.00 0.00 O ATOM 424 CB SER A 29 20.387 -16.200 -10.064 1.00 0.00 C ATOM 425 OG SER A 29 19.237 -15.657 -10.697 1.00 0.00 O ATOM 0 H SER A 29 21.301 -14.007 -10.791 1.00 0.00 H new ATOM 0 HA SER A 29 20.264 -15.087 -8.199 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.148 -16.436 -10.808 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.133 -17.133 -9.562 1.00 0.00 H new ATOM 0 HG SER A 29 18.886 -16.302 -11.346 1.00 0.00 H new ATOM 431 N PRO A 30 23.319 -15.510 -9.286 1.00 0.00 N ATOM 432 CA PRO A 30 24.660 -15.901 -8.821 1.00 0.00 C ATOM 433 C PRO A 30 25.267 -14.773 -7.982 1.00 0.00 C ATOM 434 O PRO A 30 26.416 -14.823 -7.593 1.00 0.00 O ATOM 435 CB PRO A 30 25.443 -16.115 -10.111 1.00 0.00 C ATOM 436 CG PRO A 30 24.750 -15.279 -11.145 1.00 0.00 C ATOM 437 CD PRO A 30 23.345 -14.999 -10.662 1.00 0.00 C ATOM 0 HA PRO A 30 24.661 -16.789 -8.188 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.483 -15.811 -9.994 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.449 -17.167 -10.396 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.290 -14.346 -11.304 1.00 0.00 H new ATOM 0 HG3 PRO A 30 24.726 -15.800 -12.102 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.120 -13.933 -10.694 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.604 -15.500 -11.285 1.00 0.00 H new ATOM 445 N PHE A 31 24.496 -13.754 -7.695 1.00 0.00 N ATOM 446 CA PHE A 31 25.030 -12.627 -6.872 1.00 0.00 C ATOM 447 C PHE A 31 23.890 -11.923 -6.129 1.00 0.00 C ATOM 448 O PHE A 31 22.726 -12.175 -6.370 1.00 0.00 O ATOM 449 CB PHE A 31 25.682 -11.657 -7.863 1.00 0.00 C ATOM 450 CG PHE A 31 26.748 -12.369 -8.659 1.00 0.00 C ATOM 451 CD1 PHE A 31 28.035 -12.527 -8.130 1.00 0.00 C ATOM 452 CD2 PHE A 31 26.450 -12.865 -9.931 1.00 0.00 C ATOM 453 CE1 PHE A 31 29.023 -13.183 -8.875 1.00 0.00 C ATOM 454 CE2 PHE A 31 27.436 -13.521 -10.676 1.00 0.00 C ATOM 455 CZ PHE A 31 28.722 -13.681 -10.149 1.00 0.00 C ATOM 0 H PHE A 31 23.526 -13.654 -7.993 1.00 0.00 H new ATOM 0 HA PHE A 31 25.739 -12.982 -6.124 1.00 0.00 H new ATOM 0 HB2 PHE A 31 24.927 -11.249 -8.535 1.00 0.00 H new ATOM 0 HB3 PHE A 31 26.119 -10.815 -7.326 1.00 0.00 H new ATOM 0 HD1 PHE A 31 28.266 -12.143 -7.147 1.00 0.00 H new ATOM 0 HD2 PHE A 31 25.458 -12.742 -10.339 1.00 0.00 H new ATOM 0 HE1 PHE A 31 30.016 -13.305 -8.468 1.00 0.00 H new ATOM 0 HE2 PHE A 31 27.204 -13.904 -11.659 1.00 0.00 H new ATOM 0 HZ PHE A 31 29.482 -14.188 -10.724 1.00 0.00 H new ATOM 465 N LYS A 32 24.223 -11.037 -5.233 1.00 0.00 N ATOM 466 CA LYS A 32 23.173 -10.301 -4.475 1.00 0.00 C ATOM 467 C LYS A 32 23.502 -8.809 -4.459 1.00 0.00 C ATOM 468 O LYS A 32 24.638 -8.416 -4.617 1.00 0.00 O ATOM 469 CB LYS A 32 23.221 -10.875 -3.061 1.00 0.00 C ATOM 470 CG LYS A 32 22.846 -12.357 -3.100 1.00 0.00 C ATOM 471 CD LYS A 32 22.984 -12.955 -1.700 1.00 0.00 C ATOM 472 CE LYS A 32 22.378 -14.360 -1.685 1.00 0.00 C ATOM 473 NZ LYS A 32 20.909 -14.147 -1.812 1.00 0.00 N ATOM 0 H LYS A 32 25.183 -10.790 -4.992 1.00 0.00 H new ATOM 0 HA LYS A 32 22.184 -10.412 -4.920 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.219 -10.752 -2.641 1.00 0.00 H new ATOM 0 HB3 LYS A 32 22.533 -10.332 -2.413 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.823 -12.475 -3.458 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.492 -12.888 -3.799 1.00 0.00 H new ATOM 0 HD2 LYS A 32 24.035 -12.997 -1.413 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.479 -12.322 -0.971 1.00 0.00 H new ATOM 0 HE2 LYS A 32 22.762 -14.964 -2.507 1.00 0.00 H new ATOM 0 HE3 LYS A 32 22.622 -14.886 -0.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 20.404 -14.941 -1.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 20.644 -13.260 -1.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 20.652 -14.091 -2.818 1.00 0.00 H new ATOM 487 N CYS A 33 22.518 -7.975 -4.272 1.00 0.00 N ATOM 488 CA CYS A 33 22.785 -6.507 -4.253 1.00 0.00 C ATOM 489 C CYS A 33 23.227 -6.066 -2.855 1.00 0.00 C ATOM 490 O CYS A 33 22.464 -6.104 -1.912 1.00 0.00 O ATOM 491 CB CYS A 33 21.453 -5.858 -4.627 1.00 0.00 C ATOM 492 SG CYS A 33 21.729 -4.129 -5.088 1.00 0.00 S ATOM 0 H CYS A 33 21.544 -8.243 -4.132 1.00 0.00 H new ATOM 0 HA CYS A 33 23.583 -6.223 -4.939 1.00 0.00 H new ATOM 0 HB2 CYS A 33 20.994 -6.397 -5.456 1.00 0.00 H new ATOM 0 HB3 CYS A 33 20.760 -5.915 -3.787 1.00 0.00 H new ATOM 497 N CYS A 34 24.455 -5.647 -2.718 1.00 0.00 N ATOM 498 CA CYS A 34 24.947 -5.203 -1.382 1.00 0.00 C ATOM 499 C CYS A 34 25.811 -3.947 -1.531 1.00 0.00 C ATOM 500 O CYS A 34 26.550 -3.800 -2.485 1.00 0.00 O ATOM 501 CB CYS A 34 25.784 -6.371 -0.860 1.00 0.00 C ATOM 502 SG CYS A 34 24.686 -7.666 -0.234 1.00 0.00 S ATOM 0 H CYS A 34 25.139 -5.593 -3.473 1.00 0.00 H new ATOM 0 HA CYS A 34 24.132 -4.951 -0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.413 -6.767 -1.657 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.450 -6.030 -0.068 1.00 0.00 H new ATOM 507 N LYS A 35 25.723 -3.039 -0.597 1.00 0.00 N ATOM 508 CA LYS A 35 26.537 -1.794 -0.689 1.00 0.00 C ATOM 509 C LYS A 35 27.406 -1.635 0.562 1.00 0.00 C ATOM 510 O LYS A 35 26.858 -1.693 1.650 1.00 0.00 O ATOM 511 CB LYS A 35 25.515 -0.659 -0.782 1.00 0.00 C ATOM 512 CG LYS A 35 26.244 0.670 -0.980 1.00 0.00 C ATOM 513 CD LYS A 35 25.221 1.804 -1.075 1.00 0.00 C ATOM 514 CE LYS A 35 24.432 1.673 -2.379 1.00 0.00 C ATOM 515 NZ LYS A 35 23.564 2.884 -2.429 1.00 0.00 N ATOM 516 OXT LYS A 35 28.603 -1.457 0.410 1.00 0.00 O ATOM 0 H LYS A 35 25.123 -3.106 0.225 1.00 0.00 H new ATOM 0 HA LYS A 35 27.213 -1.805 -1.544 1.00 0.00 H new ATOM 0 HB2 LYS A 35 24.832 -0.838 -1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 35 24.912 -0.623 0.125 1.00 0.00 H new ATOM 0 HG2 LYS A 35 26.926 0.850 -0.149 1.00 0.00 H new ATOM 0 HG3 LYS A 35 26.848 0.634 -1.887 1.00 0.00 H new ATOM 0 HD2 LYS A 35 24.543 1.768 -0.222 1.00 0.00 H new ATOM 0 HD3 LYS A 35 25.727 2.769 -1.039 1.00 0.00 H new ATOM 0 HE2 LYS A 35 25.098 1.629 -3.241 1.00 0.00 H new ATOM 0 HE3 LYS A 35 23.837 0.760 -2.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 22.992 2.865 -3.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 22.936 2.895 -1.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 24.158 3.737 -2.425 1.00 0.00 H new