USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=6 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+ -119:sc= -0.56 (180deg=-0.558) USER MOD Set 1.2: A 26 THR OG1 : rot -169:sc= -1.13! USER MOD Single : A 9 ASN : amide:sc=-0.00602 K(o=-0.006,f=-1.5!) USER MOD Single : A 14 GLN : amide:sc= -0.0339 K(o=-0.034,f=-6.3!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.492 K(o=-0.49,f=-2.5!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 148:sc= -1.9 (180deg=-3.46!) USER MOD Single : A 35 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.21) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 6 19.186 -3.790 -9.167 1.00 0.00 N ATOM 74 CA CYS A 6 19.646 -2.928 -8.041 1.00 0.00 C ATOM 75 C CYS A 6 20.894 -2.142 -8.453 1.00 0.00 C ATOM 76 O CYS A 6 21.148 -1.061 -7.962 1.00 0.00 O ATOM 77 CB CYS A 6 19.979 -3.895 -6.904 1.00 0.00 C ATOM 78 SG CYS A 6 20.293 -2.957 -5.389 1.00 0.00 S ATOM 0 HA CYS A 6 18.890 -2.200 -7.748 1.00 0.00 H new ATOM 0 HB2 CYS A 6 19.154 -4.590 -6.750 1.00 0.00 H new ATOM 0 HB3 CYS A 6 20.854 -4.491 -7.163 1.00 0.00 H new ATOM 83 N ILE A 7 21.674 -2.682 -9.349 1.00 0.00 N ATOM 84 CA ILE A 7 22.907 -1.970 -9.791 1.00 0.00 C ATOM 85 C ILE A 7 22.571 -0.540 -10.224 1.00 0.00 C ATOM 86 O ILE A 7 23.388 0.356 -10.133 1.00 0.00 O ATOM 87 CB ILE A 7 23.425 -2.783 -10.978 1.00 0.00 C ATOM 88 CG1 ILE A 7 24.798 -2.256 -11.396 1.00 0.00 C ATOM 89 CG2 ILE A 7 22.450 -2.653 -12.150 1.00 0.00 C ATOM 90 CD1 ILE A 7 25.711 -2.186 -10.172 1.00 0.00 C ATOM 0 H ILE A 7 21.511 -3.585 -9.794 1.00 0.00 H new ATOM 0 HA ILE A 7 23.647 -1.891 -8.994 1.00 0.00 H new ATOM 0 HB ILE A 7 23.510 -3.831 -10.691 1.00 0.00 H new ATOM 0 HG12 ILE A 7 25.235 -2.908 -12.152 1.00 0.00 H new ATOM 0 HG13 ILE A 7 24.699 -1.268 -11.846 1.00 0.00 H new ATOM 0 HG21 ILE A 7 22.819 -3.232 -12.996 1.00 0.00 H new ATOM 0 HG22 ILE A 7 21.471 -3.029 -11.852 1.00 0.00 H new ATOM 0 HG23 ILE A 7 22.364 -1.605 -12.438 1.00 0.00 H new ATOM 0 HD11 ILE A 7 26.690 -1.810 -10.469 1.00 0.00 H new ATOM 0 HD12 ILE A 7 25.275 -1.516 -9.431 1.00 0.00 H new ATOM 0 HD13 ILE A 7 25.820 -3.182 -9.742 1.00 0.00 H new ATOM 102 N ARG A 8 21.375 -0.318 -10.696 1.00 0.00 N ATOM 103 CA ARG A 8 20.988 1.054 -11.137 1.00 0.00 C ATOM 104 C ARG A 8 21.163 2.054 -9.991 1.00 0.00 C ATOM 105 O ARG A 8 21.464 3.211 -10.204 1.00 0.00 O ATOM 106 CB ARG A 8 19.516 0.940 -11.527 1.00 0.00 C ATOM 107 CG ARG A 8 19.029 2.277 -12.087 1.00 0.00 C ATOM 108 CD ARG A 8 17.511 2.229 -12.271 1.00 0.00 C ATOM 109 NE ARG A 8 16.963 2.115 -10.890 1.00 0.00 N ATOM 110 CZ ARG A 8 15.678 2.225 -10.686 1.00 0.00 C ATOM 111 NH1 ARG A 8 14.837 1.861 -11.615 1.00 0.00 N ATOM 112 NH2 ARG A 8 15.235 2.698 -9.553 1.00 0.00 N ATOM 0 H ARG A 8 20.648 -1.027 -10.796 1.00 0.00 H new ATOM 0 HA ARG A 8 21.605 1.410 -11.962 1.00 0.00 H new ATOM 0 HB2 ARG A 8 19.386 0.154 -12.271 1.00 0.00 H new ATOM 0 HB3 ARG A 8 18.920 0.659 -10.659 1.00 0.00 H new ATOM 0 HG2 ARG A 8 19.299 3.087 -11.410 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.515 2.483 -13.040 1.00 0.00 H new ATOM 0 HD2 ARG A 8 17.144 3.127 -12.769 1.00 0.00 H new ATOM 0 HD3 ARG A 8 17.214 1.379 -12.886 1.00 0.00 H new ATOM 0 HE ARG A 8 17.592 1.951 -10.104 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.184 1.491 -12.500 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.833 1.947 -11.456 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.893 2.982 -8.827 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.231 2.784 -9.394 1.00 0.00 H new ATOM 126 N ASN A 9 20.977 1.615 -8.777 1.00 0.00 N ATOM 127 CA ASN A 9 21.131 2.540 -7.617 1.00 0.00 C ATOM 128 C ASN A 9 22.593 2.969 -7.472 1.00 0.00 C ATOM 129 O ASN A 9 22.890 4.057 -7.019 1.00 0.00 O ATOM 130 CB ASN A 9 20.687 1.729 -6.399 1.00 0.00 C ATOM 131 CG ASN A 9 19.179 1.491 -6.470 1.00 0.00 C ATOM 132 OD1 ASN A 9 18.460 2.251 -7.091 1.00 0.00 O ATOM 133 ND2 ASN A 9 18.664 0.462 -5.856 1.00 0.00 N ATOM 0 H ASN A 9 20.725 0.656 -8.537 1.00 0.00 H new ATOM 0 HA ASN A 9 20.543 3.450 -7.736 1.00 0.00 H new ATOM 0 HB2 ASN A 9 21.216 0.776 -6.370 1.00 0.00 H new ATOM 0 HB3 ASN A 9 20.940 2.261 -5.482 1.00 0.00 H new ATOM 0 HD21 ASN A 9 17.659 0.295 -5.897 1.00 0.00 H new ATOM 0 HD22 ASN A 9 19.267 -0.175 -5.335 1.00 0.00 H new ATOM 140 N GLY A 10 23.509 2.122 -7.852 1.00 0.00 N ATOM 141 CA GLY A 10 24.950 2.482 -7.735 1.00 0.00 C ATOM 142 C GLY A 10 25.634 1.538 -6.743 1.00 0.00 C ATOM 143 O GLY A 10 26.775 1.730 -6.376 1.00 0.00 O ATOM 0 H GLY A 10 23.322 1.197 -8.238 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.433 2.414 -8.710 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.052 3.514 -7.400 1.00 0.00 H new ATOM 147 N GLY A 11 24.945 0.517 -6.309 1.00 0.00 N ATOM 148 CA GLY A 11 25.559 -0.437 -5.342 1.00 0.00 C ATOM 149 C GLY A 11 26.346 -1.502 -6.107 1.00 0.00 C ATOM 150 O GLY A 11 26.445 -1.464 -7.317 1.00 0.00 O ATOM 0 H GLY A 11 23.986 0.303 -6.582 1.00 0.00 H new ATOM 0 HA2 GLY A 11 26.219 0.096 -4.658 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.784 -0.907 -4.736 1.00 0.00 H new ATOM 154 N ILE A 12 26.905 -2.455 -5.413 1.00 0.00 N ATOM 155 CA ILE A 12 27.682 -3.522 -6.105 1.00 0.00 C ATOM 156 C ILE A 12 27.013 -4.881 -5.891 1.00 0.00 C ATOM 157 O ILE A 12 26.199 -5.049 -5.005 1.00 0.00 O ATOM 158 CB ILE A 12 29.068 -3.494 -5.459 1.00 0.00 C ATOM 159 CG1 ILE A 12 28.949 -3.836 -3.972 1.00 0.00 C ATOM 160 CG2 ILE A 12 29.674 -2.097 -5.615 1.00 0.00 C ATOM 161 CD1 ILE A 12 30.331 -4.186 -3.416 1.00 0.00 C ATOM 0 H ILE A 12 26.857 -2.541 -4.398 1.00 0.00 H new ATOM 0 HA ILE A 12 27.737 -3.360 -7.182 1.00 0.00 H new ATOM 0 HB ILE A 12 29.710 -4.227 -5.948 1.00 0.00 H new ATOM 0 HG12 ILE A 12 28.529 -2.991 -3.426 1.00 0.00 H new ATOM 0 HG13 ILE A 12 28.267 -4.675 -3.834 1.00 0.00 H new ATOM 0 HG21 ILE A 12 30.662 -2.076 -5.155 1.00 0.00 H new ATOM 0 HG22 ILE A 12 29.761 -1.855 -6.674 1.00 0.00 H new ATOM 0 HG23 ILE A 12 29.031 -1.365 -5.127 1.00 0.00 H new ATOM 0 HD11 ILE A 12 30.246 -4.430 -2.357 1.00 0.00 H new ATOM 0 HD12 ILE A 12 30.733 -5.044 -3.955 1.00 0.00 H new ATOM 0 HD13 ILE A 12 30.999 -3.334 -3.540 1.00 0.00 H new ATOM 173 N CYS A 13 27.344 -5.854 -6.697 1.00 0.00 N ATOM 174 CA CYS A 13 26.713 -7.196 -6.531 1.00 0.00 C ATOM 175 C CYS A 13 27.760 -8.219 -6.085 1.00 0.00 C ATOM 176 O CYS A 13 28.940 -8.067 -6.329 1.00 0.00 O ATOM 177 CB CYS A 13 26.144 -7.584 -7.907 1.00 0.00 C ATOM 178 SG CYS A 13 25.574 -6.114 -8.805 1.00 0.00 S ATOM 0 H CYS A 13 28.019 -5.779 -7.458 1.00 0.00 H new ATOM 0 HA CYS A 13 25.930 -7.173 -5.773 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.908 -8.098 -8.490 1.00 0.00 H new ATOM 0 HB3 CYS A 13 25.316 -8.282 -7.780 1.00 0.00 H new ATOM 183 N GLN A 14 27.330 -9.263 -5.432 1.00 0.00 N ATOM 184 CA GLN A 14 28.285 -10.307 -4.964 1.00 0.00 C ATOM 185 C GLN A 14 27.561 -11.649 -4.826 1.00 0.00 C ATOM 186 O GLN A 14 26.360 -11.699 -4.647 1.00 0.00 O ATOM 187 CB GLN A 14 28.773 -9.814 -3.601 1.00 0.00 C ATOM 188 CG GLN A 14 29.878 -10.739 -3.085 1.00 0.00 C ATOM 189 CD GLN A 14 30.415 -10.197 -1.758 1.00 0.00 C ATOM 190 OE1 GLN A 14 29.734 -9.466 -1.068 1.00 0.00 O ATOM 191 NE2 GLN A 14 31.616 -10.529 -1.369 1.00 0.00 N ATOM 0 H GLN A 14 26.352 -9.439 -5.201 1.00 0.00 H new ATOM 0 HA GLN A 14 29.112 -10.459 -5.658 1.00 0.00 H new ATOM 0 HB2 GLN A 14 29.149 -8.794 -3.685 1.00 0.00 H new ATOM 0 HB3 GLN A 14 27.944 -9.791 -2.893 1.00 0.00 H new ATOM 0 HG2 GLN A 14 29.489 -11.748 -2.948 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.684 -10.805 -3.816 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.188 -11.143 -1.948 1.00 0.00 H new ATOM 0 HE22 GLN A 14 31.982 -10.174 -0.486 1.00 0.00 H new ATOM 200 N TYR A 15 28.277 -12.736 -4.910 1.00 0.00 N ATOM 201 CA TYR A 15 27.621 -14.070 -4.787 1.00 0.00 C ATOM 202 C TYR A 15 26.887 -14.178 -3.449 1.00 0.00 C ATOM 203 O TYR A 15 25.764 -14.637 -3.380 1.00 0.00 O ATOM 204 CB TYR A 15 28.765 -15.082 -4.862 1.00 0.00 C ATOM 205 CG TYR A 15 28.201 -16.483 -4.879 1.00 0.00 C ATOM 206 CD1 TYR A 15 27.440 -16.921 -5.973 1.00 0.00 C ATOM 207 CD2 TYR A 15 28.440 -17.346 -3.803 1.00 0.00 C ATOM 208 CE1 TYR A 15 26.918 -18.221 -5.986 1.00 0.00 C ATOM 209 CE2 TYR A 15 27.918 -18.645 -3.818 1.00 0.00 C ATOM 210 CZ TYR A 15 27.158 -19.083 -4.909 1.00 0.00 C ATOM 211 OH TYR A 15 26.644 -20.363 -4.922 1.00 0.00 O ATOM 0 H TYR A 15 29.286 -12.759 -5.058 1.00 0.00 H new ATOM 0 HA TYR A 15 26.878 -14.240 -5.566 1.00 0.00 H new ATOM 0 HB2 TYR A 15 29.360 -14.908 -5.758 1.00 0.00 H new ATOM 0 HB3 TYR A 15 29.431 -14.957 -4.008 1.00 0.00 H new ATOM 0 HD1 TYR A 15 27.257 -16.257 -6.805 1.00 0.00 H new ATOM 0 HD2 TYR A 15 29.027 -17.010 -2.961 1.00 0.00 H new ATOM 0 HE1 TYR A 15 26.330 -18.558 -6.827 1.00 0.00 H new ATOM 0 HE2 TYR A 15 28.102 -19.310 -2.987 1.00 0.00 H new ATOM 0 HH TYR A 15 26.905 -20.829 -4.100 1.00 0.00 H new ATOM 221 N ARG A 16 27.513 -13.757 -2.388 1.00 0.00 N ATOM 222 CA ARG A 16 26.853 -13.830 -1.053 1.00 0.00 C ATOM 223 C ARG A 16 27.278 -12.643 -0.186 1.00 0.00 C ATOM 224 O ARG A 16 28.368 -12.123 -0.317 1.00 0.00 O ATOM 225 CB ARG A 16 27.341 -15.143 -0.439 1.00 0.00 C ATOM 226 CG ARG A 16 26.795 -16.322 -1.248 1.00 0.00 C ATOM 227 CD ARG A 16 25.270 -16.361 -1.128 1.00 0.00 C ATOM 228 NE ARG A 16 24.850 -17.493 -2.001 1.00 0.00 N ATOM 229 CZ ARG A 16 23.583 -17.707 -2.227 1.00 0.00 C ATOM 230 NH1 ARG A 16 22.713 -17.548 -1.268 1.00 0.00 N ATOM 231 NH2 ARG A 16 23.185 -18.078 -3.413 1.00 0.00 N ATOM 0 H ARG A 16 28.455 -13.365 -2.386 1.00 0.00 H new ATOM 0 HA ARG A 16 25.766 -13.795 -1.129 1.00 0.00 H new ATOM 0 HB2 ARG A 16 28.431 -15.169 -0.430 1.00 0.00 H new ATOM 0 HB3 ARG A 16 27.011 -15.216 0.597 1.00 0.00 H new ATOM 0 HG2 ARG A 16 27.086 -16.225 -2.294 1.00 0.00 H new ATOM 0 HG3 ARG A 16 27.223 -17.256 -0.884 1.00 0.00 H new ATOM 0 HD2 ARG A 16 24.958 -16.520 -0.096 1.00 0.00 H new ATOM 0 HD3 ARG A 16 24.823 -15.422 -1.455 1.00 0.00 H new ATOM 0 HE ARG A 16 25.553 -18.101 -2.422 1.00 0.00 H new ATOM 0 HH11 ARG A 16 23.023 -17.256 -0.341 1.00 0.00 H new ATOM 0 HH12 ARG A 16 21.723 -17.715 -1.445 1.00 0.00 H new ATOM 0 HH21 ARG A 16 23.865 -18.201 -4.164 1.00 0.00 H new ATOM 0 HH22 ARG A 16 22.194 -18.245 -3.589 1.00 0.00 H new ATOM 245 N CYS A 17 26.424 -12.210 0.702 1.00 0.00 N ATOM 246 CA CYS A 17 26.779 -11.057 1.580 1.00 0.00 C ATOM 247 C CYS A 17 26.722 -11.480 3.051 1.00 0.00 C ATOM 248 O CYS A 17 25.728 -11.996 3.520 1.00 0.00 O ATOM 249 CB CYS A 17 25.720 -9.992 1.289 1.00 0.00 C ATOM 250 SG CYS A 17 26.036 -9.249 -0.331 1.00 0.00 S ATOM 0 H CYS A 17 25.496 -12.604 0.858 1.00 0.00 H new ATOM 0 HA CYS A 17 27.787 -10.689 1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.726 -10.438 1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.739 -9.224 2.063 1.00 0.00 H new ATOM 255 N ILE A 18 27.782 -11.267 3.781 1.00 0.00 N ATOM 256 CA ILE A 18 27.786 -11.659 5.220 1.00 0.00 C ATOM 257 C ILE A 18 28.359 -10.526 6.075 1.00 0.00 C ATOM 258 O ILE A 18 28.973 -9.605 5.574 1.00 0.00 O ATOM 259 CB ILE A 18 28.686 -12.893 5.293 1.00 0.00 C ATOM 260 CG1 ILE A 18 30.061 -12.557 4.714 1.00 0.00 C ATOM 261 CG2 ILE A 18 28.058 -14.031 4.486 1.00 0.00 C ATOM 262 CD1 ILE A 18 31.022 -13.721 4.963 1.00 0.00 C ATOM 0 H ILE A 18 28.645 -10.839 3.445 1.00 0.00 H new ATOM 0 HA ILE A 18 26.783 -11.864 5.594 1.00 0.00 H new ATOM 0 HB ILE A 18 28.795 -13.201 6.333 1.00 0.00 H new ATOM 0 HG12 ILE A 18 29.979 -12.363 3.645 1.00 0.00 H new ATOM 0 HG13 ILE A 18 30.448 -11.648 5.174 1.00 0.00 H new ATOM 0 HG21 ILE A 18 28.699 -14.911 4.538 1.00 0.00 H new ATOM 0 HG22 ILE A 18 27.078 -14.272 4.898 1.00 0.00 H new ATOM 0 HG23 ILE A 18 27.949 -13.723 3.446 1.00 0.00 H new ATOM 0 HD11 ILE A 18 32.001 -13.479 4.550 1.00 0.00 H new ATOM 0 HD12 ILE A 18 31.114 -13.894 6.035 1.00 0.00 H new ATOM 0 HD13 ILE A 18 30.637 -14.620 4.482 1.00 0.00 H new ATOM 274 N GLY A 19 28.164 -10.587 7.364 1.00 0.00 N ATOM 275 CA GLY A 19 28.699 -9.515 8.249 1.00 0.00 C ATOM 276 C GLY A 19 27.684 -8.373 8.340 1.00 0.00 C ATOM 277 O GLY A 19 26.558 -8.493 7.902 1.00 0.00 O ATOM 0 H GLY A 19 27.658 -11.332 7.842 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.901 -9.916 9.242 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.646 -9.144 7.857 1.00 0.00 H new ATOM 281 N LEU A 20 28.077 -7.266 8.907 1.00 0.00 N ATOM 282 CA LEU A 20 27.138 -6.114 9.028 1.00 0.00 C ATOM 283 C LEU A 20 26.518 -5.789 7.665 1.00 0.00 C ATOM 284 O LEU A 20 25.403 -5.314 7.576 1.00 0.00 O ATOM 285 CB LEU A 20 28.003 -4.953 9.519 1.00 0.00 C ATOM 286 CG LEU A 20 28.500 -5.253 10.935 1.00 0.00 C ATOM 287 CD1 LEU A 20 29.533 -4.204 11.351 1.00 0.00 C ATOM 288 CD2 LEU A 20 27.319 -5.220 11.906 1.00 0.00 C ATOM 0 H LEU A 20 29.008 -7.109 9.292 1.00 0.00 H new ATOM 0 HA LEU A 20 26.311 -6.322 9.707 1.00 0.00 H new ATOM 0 HB2 LEU A 20 28.849 -4.807 8.848 1.00 0.00 H new ATOM 0 HB3 LEU A 20 27.427 -4.028 9.512 1.00 0.00 H new ATOM 0 HG LEU A 20 28.961 -6.240 10.955 1.00 0.00 H new ATOM 0 HD11 LEU A 20 29.885 -4.420 12.360 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.375 -4.229 10.660 1.00 0.00 H new ATOM 0 HD13 LEU A 20 29.076 -3.215 11.331 1.00 0.00 H new ATOM 0 HD21 LEU A 20 27.672 -5.434 12.915 1.00 0.00 H new ATOM 0 HD22 LEU A 20 26.858 -4.233 11.884 1.00 0.00 H new ATOM 0 HD23 LEU A 20 26.585 -5.970 11.612 1.00 0.00 H new ATOM 300 N ARG A 21 27.233 -6.043 6.602 1.00 0.00 N ATOM 301 CA ARG A 21 26.686 -5.749 5.245 1.00 0.00 C ATOM 302 C ARG A 21 25.314 -6.409 5.071 1.00 0.00 C ATOM 303 O ARG A 21 25.040 -7.452 5.630 1.00 0.00 O ATOM 304 CB ARG A 21 27.694 -6.360 4.270 1.00 0.00 C ATOM 305 CG ARG A 21 29.000 -5.562 4.314 1.00 0.00 C ATOM 306 CD ARG A 21 29.916 -6.025 3.179 1.00 0.00 C ATOM 307 NE ARG A 21 30.250 -7.440 3.511 1.00 0.00 N ATOM 308 CZ ARG A 21 30.890 -8.180 2.648 1.00 0.00 C ATOM 309 NH1 ARG A 21 32.159 -8.433 2.821 1.00 0.00 N ATOM 310 NH2 ARG A 21 30.261 -8.668 1.613 1.00 0.00 N ATOM 0 H ARG A 21 28.172 -6.441 6.614 1.00 0.00 H new ATOM 0 HA ARG A 21 26.551 -4.680 5.080 1.00 0.00 H new ATOM 0 HB2 ARG A 21 27.883 -7.401 4.532 1.00 0.00 H new ATOM 0 HB3 ARG A 21 27.287 -6.354 3.259 1.00 0.00 H new ATOM 0 HG2 ARG A 21 28.792 -4.497 4.217 1.00 0.00 H new ATOM 0 HG3 ARG A 21 29.494 -5.704 5.275 1.00 0.00 H new ATOM 0 HD2 ARG A 21 29.416 -5.953 2.213 1.00 0.00 H new ATOM 0 HD3 ARG A 21 30.814 -5.410 3.120 1.00 0.00 H new ATOM 0 HE ARG A 21 29.978 -7.830 4.414 1.00 0.00 H new ATOM 0 HH11 ARG A 21 32.649 -8.052 3.630 1.00 0.00 H new ATOM 0 HH12 ARG A 21 32.660 -9.011 2.147 1.00 0.00 H new ATOM 0 HH21 ARG A 21 29.269 -8.471 1.479 1.00 0.00 H new ATOM 0 HH22 ARG A 21 30.761 -9.247 0.938 1.00 0.00 H new ATOM 324 N HIS A 22 24.453 -5.810 4.295 1.00 0.00 N ATOM 325 CA HIS A 22 23.102 -6.405 4.079 1.00 0.00 C ATOM 326 C HIS A 22 22.741 -6.356 2.593 1.00 0.00 C ATOM 327 O HIS A 22 23.359 -5.654 1.818 1.00 0.00 O ATOM 328 CB HIS A 22 22.146 -5.534 4.897 1.00 0.00 C ATOM 329 CG HIS A 22 22.224 -4.110 4.418 1.00 0.00 C ATOM 330 ND1 HIS A 22 23.309 -3.294 4.696 1.00 0.00 N ATOM 331 CD2 HIS A 22 21.356 -3.342 3.684 1.00 0.00 C ATOM 332 CE1 HIS A 22 23.068 -2.094 4.136 1.00 0.00 C ATOM 333 NE2 HIS A 22 21.890 -2.069 3.507 1.00 0.00 N ATOM 0 H HIS A 22 24.626 -4.935 3.801 1.00 0.00 H new ATOM 0 HA HIS A 22 23.055 -7.450 4.384 1.00 0.00 H new ATOM 0 HB2 HIS A 22 21.126 -5.906 4.799 1.00 0.00 H new ATOM 0 HB3 HIS A 22 22.405 -5.587 5.955 1.00 0.00 H new ATOM 0 HD2 HIS A 22 20.402 -3.675 3.301 1.00 0.00 H new ATOM 0 HE1 HIS A 22 23.745 -1.254 4.189 1.00 0.00 H new ATOM 0 HE2 HIS A 22 21.472 -1.286 3.005 1.00 0.00 H new ATOM 341 N LYS A 23 21.749 -7.101 2.185 1.00 0.00 N ATOM 342 CA LYS A 23 21.360 -7.096 0.745 1.00 0.00 C ATOM 343 C LYS A 23 19.977 -6.465 0.565 1.00 0.00 C ATOM 344 O LYS A 23 18.962 -7.104 0.760 1.00 0.00 O ATOM 345 CB LYS A 23 21.331 -8.569 0.335 1.00 0.00 C ATOM 346 CG LYS A 23 20.829 -8.686 -1.106 1.00 0.00 C ATOM 347 CD LYS A 23 20.243 -10.082 -1.335 1.00 0.00 C ATOM 348 CE LYS A 23 19.834 -10.229 -2.802 1.00 0.00 C ATOM 349 NZ LYS A 23 19.386 -11.643 -2.934 1.00 0.00 N ATOM 0 H LYS A 23 21.193 -7.711 2.784 1.00 0.00 H new ATOM 0 HA LYS A 23 22.054 -6.515 0.137 1.00 0.00 H new ATOM 0 HB2 LYS A 23 22.328 -9.001 0.421 1.00 0.00 H new ATOM 0 HB3 LYS A 23 20.681 -9.132 1.005 1.00 0.00 H new ATOM 0 HG2 LYS A 23 20.072 -7.926 -1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 23 21.648 -8.506 -1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 23 20.977 -10.844 -1.073 1.00 0.00 H new ATOM 0 HD3 LYS A 23 19.379 -10.236 -0.688 1.00 0.00 H new ATOM 0 HE2 LYS A 23 19.034 -9.535 -3.061 1.00 0.00 H new ATOM 0 HE3 LYS A 23 20.669 -10.015 -3.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 19.988 -12.135 -3.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 19.458 -12.118 -2.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 18.398 -11.665 -3.258 1.00 0.00 H new ATOM 363 N ILE A 24 19.930 -5.218 0.187 1.00 0.00 N ATOM 364 CA ILE A 24 18.612 -4.551 -0.012 1.00 0.00 C ATOM 365 C ILE A 24 17.816 -5.276 -1.095 1.00 0.00 C ATOM 366 O ILE A 24 16.632 -5.513 -0.962 1.00 0.00 O ATOM 367 CB ILE A 24 18.949 -3.128 -0.459 1.00 0.00 C ATOM 368 CG1 ILE A 24 19.740 -2.420 0.641 1.00 0.00 C ATOM 369 CG2 ILE A 24 17.654 -2.360 -0.734 1.00 0.00 C ATOM 370 CD1 ILE A 24 20.332 -1.122 0.087 1.00 0.00 C ATOM 0 H ILE A 24 20.745 -4.632 0.007 1.00 0.00 H new ATOM 0 HA ILE A 24 18.004 -4.560 0.893 1.00 0.00 H new ATOM 0 HB ILE A 24 19.549 -3.166 -1.368 1.00 0.00 H new ATOM 0 HG12 ILE A 24 19.091 -2.203 1.489 1.00 0.00 H new ATOM 0 HG13 ILE A 24 20.536 -3.069 1.007 1.00 0.00 H new ATOM 0 HG21 ILE A 24 17.893 -1.345 -1.053 1.00 0.00 H new ATOM 0 HG22 ILE A 24 17.092 -2.864 -1.520 1.00 0.00 H new ATOM 0 HG23 ILE A 24 17.053 -2.323 0.175 1.00 0.00 H new ATOM 0 HD11 ILE A 24 20.896 -0.616 0.870 1.00 0.00 H new ATOM 0 HD12 ILE A 24 20.995 -1.351 -0.747 1.00 0.00 H new ATOM 0 HD13 ILE A 24 19.527 -0.473 -0.257 1.00 0.00 H new ATOM 382 N GLY A 25 18.462 -5.632 -2.169 1.00 0.00 N ATOM 383 CA GLY A 25 17.750 -6.344 -3.267 1.00 0.00 C ATOM 384 C GLY A 25 18.687 -7.377 -3.898 1.00 0.00 C ATOM 385 O GLY A 25 19.784 -7.602 -3.426 1.00 0.00 O ATOM 0 H GLY A 25 19.454 -5.461 -2.335 1.00 0.00 H new ATOM 0 HA2 GLY A 25 16.859 -6.836 -2.878 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.417 -5.631 -4.021 1.00 0.00 H new ATOM 389 N THR A 26 18.265 -8.006 -4.959 1.00 0.00 N ATOM 390 CA THR A 26 19.134 -9.025 -5.616 1.00 0.00 C ATOM 391 C THR A 26 19.653 -8.498 -6.957 1.00 0.00 C ATOM 392 O THR A 26 18.928 -8.431 -7.931 1.00 0.00 O ATOM 393 CB THR A 26 18.229 -10.239 -5.832 1.00 0.00 C ATOM 394 OG1 THR A 26 17.730 -10.683 -4.578 1.00 0.00 O ATOM 395 CG2 THR A 26 19.027 -11.363 -6.494 1.00 0.00 C ATOM 0 H THR A 26 17.357 -7.860 -5.400 1.00 0.00 H new ATOM 0 HA THR A 26 20.008 -9.269 -5.013 1.00 0.00 H new ATOM 0 HB THR A 26 17.396 -9.962 -6.478 1.00 0.00 H new ATOM 0 HG1 THR A 26 17.296 -11.555 -4.689 1.00 0.00 H new ATOM 0 HG21 THR A 26 18.380 -12.227 -6.647 1.00 0.00 H new ATOM 0 HG22 THR A 26 19.409 -11.021 -7.456 1.00 0.00 H new ATOM 0 HG23 THR A 26 19.862 -11.644 -5.852 1.00 0.00 H new ATOM 403 N CYS A 27 20.902 -8.126 -7.017 1.00 0.00 N ATOM 404 CA CYS A 27 21.466 -7.610 -8.297 1.00 0.00 C ATOM 405 C CYS A 27 21.256 -8.639 -9.406 1.00 0.00 C ATOM 406 O CYS A 27 20.865 -8.314 -10.510 1.00 0.00 O ATOM 407 CB CYS A 27 22.957 -7.419 -8.026 1.00 0.00 C ATOM 408 SG CYS A 27 23.726 -6.608 -9.451 1.00 0.00 S ATOM 0 H CYS A 27 21.557 -8.157 -6.235 1.00 0.00 H new ATOM 0 HA CYS A 27 20.989 -6.684 -8.618 1.00 0.00 H new ATOM 0 HB2 CYS A 27 23.101 -6.817 -7.129 1.00 0.00 H new ATOM 0 HB3 CYS A 27 23.431 -8.383 -7.842 1.00 0.00 H new ATOM 413 N GLY A 28 21.514 -9.878 -9.112 1.00 0.00 N ATOM 414 CA GLY A 28 21.337 -10.949 -10.128 1.00 0.00 C ATOM 415 C GLY A 28 21.031 -12.260 -9.412 1.00 0.00 C ATOM 416 O GLY A 28 20.741 -12.280 -8.232 1.00 0.00 O ATOM 0 H GLY A 28 21.844 -10.199 -8.202 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.526 -10.693 -10.809 1.00 0.00 H new ATOM 0 HA3 GLY A 28 22.239 -11.050 -10.731 1.00 0.00 H new ATOM 420 N SER A 29 21.097 -13.355 -10.108 1.00 0.00 N ATOM 421 CA SER A 29 20.813 -14.660 -9.453 1.00 0.00 C ATOM 422 C SER A 29 22.089 -15.219 -8.827 1.00 0.00 C ATOM 423 O SER A 29 22.065 -15.703 -7.714 1.00 0.00 O ATOM 424 CB SER A 29 20.298 -15.572 -10.567 1.00 0.00 C ATOM 425 OG SER A 29 18.887 -15.441 -10.669 1.00 0.00 O ATOM 0 H SER A 29 21.334 -13.405 -11.099 1.00 0.00 H new ATOM 0 HA SER A 29 20.083 -14.570 -8.649 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.768 -15.309 -11.514 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.564 -16.608 -10.356 1.00 0.00 H new ATOM 0 HG SER A 29 18.555 -16.024 -11.384 1.00 0.00 H new ATOM 431 N PRO A 30 23.172 -15.125 -9.552 1.00 0.00 N ATOM 432 CA PRO A 30 24.455 -15.617 -9.031 1.00 0.00 C ATOM 433 C PRO A 30 25.092 -14.546 -8.143 1.00 0.00 C ATOM 434 O PRO A 30 26.219 -14.673 -7.709 1.00 0.00 O ATOM 435 CB PRO A 30 25.286 -15.854 -10.284 1.00 0.00 C ATOM 436 CG PRO A 30 24.711 -14.938 -11.323 1.00 0.00 C ATOM 437 CD PRO A 30 23.307 -14.565 -10.900 1.00 0.00 C ATOM 0 HA PRO A 30 24.364 -16.515 -8.420 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.338 -15.633 -10.105 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.228 -16.895 -10.603 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.327 -14.045 -11.425 1.00 0.00 H new ATOM 0 HG3 PRO A 30 24.697 -15.428 -12.296 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.167 -13.484 -10.897 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.563 -14.981 -11.580 1.00 0.00 H new ATOM 445 N PHE A 31 24.373 -13.488 -7.867 1.00 0.00 N ATOM 446 CA PHE A 31 24.934 -12.410 -7.001 1.00 0.00 C ATOM 447 C PHE A 31 23.808 -11.683 -6.267 1.00 0.00 C ATOM 448 O PHE A 31 22.642 -11.874 -6.548 1.00 0.00 O ATOM 449 CB PHE A 31 25.643 -11.441 -7.950 1.00 0.00 C ATOM 450 CG PHE A 31 26.716 -12.163 -8.726 1.00 0.00 C ATOM 451 CD1 PHE A 31 27.944 -12.453 -8.120 1.00 0.00 C ATOM 452 CD2 PHE A 31 26.487 -12.535 -10.055 1.00 0.00 C ATOM 453 CE1 PHE A 31 28.943 -13.116 -8.843 1.00 0.00 C ATOM 454 CE2 PHE A 31 27.485 -13.197 -10.780 1.00 0.00 C ATOM 455 CZ PHE A 31 28.714 -13.488 -10.174 1.00 0.00 C ATOM 0 H PHE A 31 23.424 -13.325 -8.203 1.00 0.00 H new ATOM 0 HA PHE A 31 25.612 -12.814 -6.249 1.00 0.00 H new ATOM 0 HB2 PHE A 31 24.921 -11.000 -8.638 1.00 0.00 H new ATOM 0 HB3 PHE A 31 26.084 -10.622 -7.382 1.00 0.00 H new ATOM 0 HD1 PHE A 31 28.121 -12.165 -7.094 1.00 0.00 H new ATOM 0 HD2 PHE A 31 25.539 -12.311 -10.522 1.00 0.00 H new ATOM 0 HE1 PHE A 31 29.890 -13.341 -8.375 1.00 0.00 H new ATOM 0 HE2 PHE A 31 27.307 -13.483 -11.806 1.00 0.00 H new ATOM 0 HZ PHE A 31 29.484 -13.999 -10.733 1.00 0.00 H new ATOM 465 N LYS A 32 24.155 -10.843 -5.334 1.00 0.00 N ATOM 466 CA LYS A 32 23.116 -10.086 -4.583 1.00 0.00 C ATOM 467 C LYS A 32 23.519 -8.616 -4.490 1.00 0.00 C ATOM 468 O LYS A 32 24.680 -8.277 -4.583 1.00 0.00 O ATOM 469 CB LYS A 32 23.082 -10.719 -3.195 1.00 0.00 C ATOM 470 CG LYS A 32 22.771 -12.211 -3.323 1.00 0.00 C ATOM 471 CD LYS A 32 22.831 -12.861 -1.939 1.00 0.00 C ATOM 472 CE LYS A 32 22.452 -14.338 -2.052 1.00 0.00 C ATOM 473 NZ LYS A 32 22.360 -14.818 -0.644 1.00 0.00 N ATOM 0 H LYS A 32 25.117 -10.647 -5.058 1.00 0.00 H new ATOM 0 HA LYS A 32 22.140 -10.127 -5.067 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.041 -10.578 -2.696 1.00 0.00 H new ATOM 0 HB3 LYS A 32 22.327 -10.231 -2.579 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.783 -12.352 -3.761 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.487 -12.687 -3.992 1.00 0.00 H new ATOM 0 HD2 LYS A 32 23.834 -12.763 -1.523 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.151 -12.351 -1.256 1.00 0.00 H new ATOM 0 HE2 LYS A 32 21.504 -14.464 -2.575 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.202 -14.897 -2.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 21.636 -15.561 -0.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 23.280 -15.203 -0.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 22.100 -14.025 -0.023 1.00 0.00 H new ATOM 487 N CYS A 33 22.573 -7.738 -4.305 1.00 0.00 N ATOM 488 CA CYS A 33 22.920 -6.291 -4.210 1.00 0.00 C ATOM 489 C CYS A 33 23.329 -5.938 -2.779 1.00 0.00 C ATOM 490 O CYS A 33 22.576 -6.122 -1.843 1.00 0.00 O ATOM 491 CB CYS A 33 21.647 -5.542 -4.609 1.00 0.00 C ATOM 492 SG CYS A 33 21.989 -3.765 -4.652 1.00 0.00 S ATOM 0 H CYS A 33 21.581 -7.957 -4.216 1.00 0.00 H new ATOM 0 HA CYS A 33 23.760 -6.028 -4.853 1.00 0.00 H new ATOM 0 HB2 CYS A 33 21.302 -5.882 -5.586 1.00 0.00 H new ATOM 0 HB3 CYS A 33 20.849 -5.753 -3.898 1.00 0.00 H new ATOM 497 N CYS A 34 24.520 -5.436 -2.601 1.00 0.00 N ATOM 498 CA CYS A 34 24.977 -5.077 -1.228 1.00 0.00 C ATOM 499 C CYS A 34 25.808 -3.791 -1.265 1.00 0.00 C ATOM 500 O CYS A 34 26.612 -3.584 -2.152 1.00 0.00 O ATOM 501 CB CYS A 34 25.835 -6.261 -0.777 1.00 0.00 C ATOM 502 SG CYS A 34 24.768 -7.677 -0.414 1.00 0.00 S ATOM 0 H CYS A 34 25.195 -5.259 -3.345 1.00 0.00 H new ATOM 0 HA CYS A 34 24.145 -4.894 -0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.551 -6.522 -1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.411 -5.990 0.108 1.00 0.00 H new ATOM 507 N LYS A 35 25.622 -2.924 -0.305 1.00 0.00 N ATOM 508 CA LYS A 35 26.403 -1.653 -0.284 1.00 0.00 C ATOM 509 C LYS A 35 27.405 -1.671 0.873 1.00 0.00 C ATOM 510 O LYS A 35 28.319 -2.479 0.828 1.00 0.00 O ATOM 511 CB LYS A 35 25.365 -0.550 -0.075 1.00 0.00 C ATOM 512 CG LYS A 35 24.445 -0.475 -1.296 1.00 0.00 C ATOM 513 CD LYS A 35 23.285 0.480 -1.005 1.00 0.00 C ATOM 514 CE LYS A 35 22.282 0.435 -2.160 1.00 0.00 C ATOM 515 NZ LYS A 35 21.244 1.442 -1.804 1.00 0.00 N ATOM 516 OXT LYS A 35 27.242 -0.879 1.786 1.00 0.00 O ATOM 0 H LYS A 35 24.963 -3.041 0.465 1.00 0.00 H new ATOM 0 HA LYS A 35 26.974 -1.505 -1.200 1.00 0.00 H new ATOM 0 HB2 LYS A 35 24.780 -0.752 0.822 1.00 0.00 H new ATOM 0 HB3 LYS A 35 25.863 0.408 0.078 1.00 0.00 H new ATOM 0 HG2 LYS A 35 25.005 -0.130 -2.165 1.00 0.00 H new ATOM 0 HG3 LYS A 35 24.062 -1.467 -1.537 1.00 0.00 H new ATOM 0 HD2 LYS A 35 22.795 0.199 -0.073 1.00 0.00 H new ATOM 0 HD3 LYS A 35 23.660 1.495 -0.875 1.00 0.00 H new ATOM 0 HE2 LYS A 35 22.760 0.679 -3.109 1.00 0.00 H new ATOM 0 HE3 LYS A 35 21.848 -0.559 -2.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 20.403 1.299 -2.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 20.983 1.333 -0.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 21.620 2.399 -1.961 1.00 0.00 H new