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 Single : A 9 ASN : amide:sc= -2.77 X(o=-2.8,f=-3!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS :FLIP no HD1:sc= -1.21 F(o=-2.3!,f=-1.2) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 27:sc= 1.05 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -174:sc=-0.00796 (180deg=-0.0619) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 6 20.086 -2.507 -9.359 1.00 0.00 N ATOM 74 CA CYS A 6 20.880 -2.293 -8.114 1.00 0.00 C ATOM 75 C CYS A 6 22.304 -1.850 -8.457 1.00 0.00 C ATOM 76 O CYS A 6 22.962 -1.188 -7.678 1.00 0.00 O ATOM 77 CB CYS A 6 20.897 -3.649 -7.407 1.00 0.00 C ATOM 78 SG CYS A 6 22.120 -3.614 -6.074 1.00 0.00 S ATOM 0 HA CYS A 6 20.449 -1.513 -7.486 1.00 0.00 H new ATOM 0 HB2 CYS A 6 19.910 -3.874 -7.004 1.00 0.00 H new ATOM 0 HB3 CYS A 6 21.139 -4.439 -8.117 1.00 0.00 H new ATOM 83 N ILE A 7 22.788 -2.212 -9.611 1.00 0.00 N ATOM 84 CA ILE A 7 24.172 -1.811 -9.993 1.00 0.00 C ATOM 85 C ILE A 7 24.221 -0.309 -10.283 1.00 0.00 C ATOM 86 O ILE A 7 25.227 0.339 -10.073 1.00 0.00 O ATOM 87 CB ILE A 7 24.484 -2.614 -11.256 1.00 0.00 C ATOM 88 CG1 ILE A 7 23.501 -2.227 -12.365 1.00 0.00 C ATOM 89 CG2 ILE A 7 24.351 -4.107 -10.952 1.00 0.00 C ATOM 90 CD1 ILE A 7 23.934 -2.874 -13.683 1.00 0.00 C ATOM 0 H ILE A 7 22.288 -2.767 -10.306 1.00 0.00 H new ATOM 0 HA ILE A 7 24.895 -2.006 -9.201 1.00 0.00 H new ATOM 0 HB ILE A 7 25.501 -2.398 -11.584 1.00 0.00 H new ATOM 0 HG12 ILE A 7 22.494 -2.552 -12.102 1.00 0.00 H new ATOM 0 HG13 ILE A 7 23.468 -1.143 -12.474 1.00 0.00 H new ATOM 0 HG21 ILE A 7 24.573 -4.682 -11.851 1.00 0.00 H new ATOM 0 HG22 ILE A 7 25.051 -4.382 -10.163 1.00 0.00 H new ATOM 0 HG23 ILE A 7 23.334 -4.323 -10.625 1.00 0.00 H new ATOM 0 HD11 ILE A 7 23.234 -2.598 -14.471 1.00 0.00 H new ATOM 0 HD12 ILE A 7 24.933 -2.528 -13.947 1.00 0.00 H new ATOM 0 HD13 ILE A 7 23.944 -3.958 -13.570 1.00 0.00 H new ATOM 102 N ARG A 8 23.142 0.246 -10.758 1.00 0.00 N ATOM 103 CA ARG A 8 23.126 1.705 -11.054 1.00 0.00 C ATOM 104 C ARG A 8 23.257 2.505 -9.758 1.00 0.00 C ATOM 105 O ARG A 8 24.130 3.338 -9.613 1.00 0.00 O ATOM 106 CB ARG A 8 21.770 1.961 -11.709 1.00 0.00 C ATOM 107 CG ARG A 8 21.680 3.427 -12.136 1.00 0.00 C ATOM 108 CD ARG A 8 20.407 3.641 -12.958 1.00 0.00 C ATOM 109 NE ARG A 8 20.283 5.121 -13.089 1.00 0.00 N ATOM 110 CZ ARG A 8 20.764 5.726 -14.139 1.00 0.00 C ATOM 111 NH1 ARG A 8 21.724 6.601 -14.006 1.00 0.00 N ATOM 112 NH2 ARG A 8 20.286 5.457 -15.324 1.00 0.00 N ATOM 0 H ARG A 8 22.271 -0.247 -10.954 1.00 0.00 H new ATOM 0 HA ARG A 8 23.952 2.007 -11.699 1.00 0.00 H new ATOM 0 HB2 ARG A 8 21.643 1.310 -12.574 1.00 0.00 H new ATOM 0 HB3 ARG A 8 20.966 1.724 -11.012 1.00 0.00 H new ATOM 0 HG2 ARG A 8 21.672 4.073 -11.258 1.00 0.00 H new ATOM 0 HG3 ARG A 8 22.556 3.700 -12.724 1.00 0.00 H new ATOM 0 HD2 ARG A 8 20.481 3.162 -13.934 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.537 3.214 -12.459 1.00 0.00 H new ATOM 0 HE ARG A 8 19.822 5.661 -12.357 1.00 0.00 H new ATOM 0 HH11 ARG A 8 22.098 6.811 -13.081 1.00 0.00 H new ATOM 0 HH12 ARG A 8 22.100 7.074 -14.828 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.536 4.773 -15.428 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.662 5.930 -16.145 1.00 0.00 H new ATOM 126 N ASN A 9 22.394 2.255 -8.815 1.00 0.00 N ATOM 127 CA ASN A 9 22.462 2.997 -7.523 1.00 0.00 C ATOM 128 C ASN A 9 22.112 2.071 -6.355 1.00 0.00 C ATOM 129 O ASN A 9 21.938 2.510 -5.236 1.00 0.00 O ATOM 130 CB ASN A 9 21.418 4.106 -7.649 1.00 0.00 C ATOM 131 CG ASN A 9 21.847 5.093 -8.737 1.00 0.00 C ATOM 132 OD1 ASN A 9 21.071 5.431 -9.607 1.00 0.00 O ATOM 133 ND2 ASN A 9 23.060 5.574 -8.723 1.00 0.00 N ATOM 0 H ASN A 9 21.643 1.568 -8.881 1.00 0.00 H new ATOM 0 HA ASN A 9 23.460 3.390 -7.329 1.00 0.00 H new ATOM 0 HB2 ASN A 9 20.446 3.678 -7.895 1.00 0.00 H new ATOM 0 HB3 ASN A 9 21.307 4.625 -6.697 1.00 0.00 H new ATOM 0 HD21 ASN A 9 23.355 6.234 -9.443 1.00 0.00 H new ATOM 0 HD22 ASN A 9 23.713 5.290 -7.992 1.00 0.00 H new ATOM 140 N GLY A 10 22.003 0.796 -6.604 1.00 0.00 N ATOM 141 CA GLY A 10 21.659 -0.149 -5.505 1.00 0.00 C ATOM 142 C GLY A 10 22.924 -0.530 -4.736 1.00 0.00 C ATOM 143 O GLY A 10 22.881 -0.811 -3.555 1.00 0.00 O ATOM 0 H GLY A 10 22.137 0.368 -7.520 1.00 0.00 H new ATOM 0 HA2 GLY A 10 20.937 0.311 -4.830 1.00 0.00 H new ATOM 0 HA3 GLY A 10 21.188 -1.043 -5.915 1.00 0.00 H new ATOM 147 N GLY A 11 24.048 -0.545 -5.392 1.00 0.00 N ATOM 148 CA GLY A 11 25.306 -0.915 -4.687 1.00 0.00 C ATOM 149 C GLY A 11 26.047 -1.987 -5.477 1.00 0.00 C ATOM 150 O GLY A 11 25.882 -2.128 -6.673 1.00 0.00 O ATOM 0 H GLY A 11 24.151 -0.318 -6.381 1.00 0.00 H new ATOM 0 HA2 GLY A 11 25.939 -0.036 -4.568 1.00 0.00 H new ATOM 0 HA3 GLY A 11 25.078 -1.281 -3.686 1.00 0.00 H new ATOM 154 N ILE A 12 26.862 -2.742 -4.808 1.00 0.00 N ATOM 155 CA ILE A 12 27.628 -3.817 -5.498 1.00 0.00 C ATOM 156 C ILE A 12 26.897 -5.150 -5.343 1.00 0.00 C ATOM 157 O ILE A 12 25.941 -5.257 -4.601 1.00 0.00 O ATOM 158 CB ILE A 12 28.983 -3.856 -4.792 1.00 0.00 C ATOM 159 CG1 ILE A 12 29.602 -2.457 -4.799 1.00 0.00 C ATOM 160 CG2 ILE A 12 29.913 -4.829 -5.521 1.00 0.00 C ATOM 161 CD1 ILE A 12 30.724 -2.392 -3.761 1.00 0.00 C ATOM 0 H ILE A 12 27.035 -2.664 -3.806 1.00 0.00 H new ATOM 0 HA ILE A 12 27.738 -3.634 -6.567 1.00 0.00 H new ATOM 0 HB ILE A 12 28.846 -4.188 -3.763 1.00 0.00 H new ATOM 0 HG12 ILE A 12 29.994 -2.226 -5.789 1.00 0.00 H new ATOM 0 HG13 ILE A 12 28.841 -1.710 -4.575 1.00 0.00 H new ATOM 0 HG21 ILE A 12 30.879 -4.856 -5.017 1.00 0.00 H new ATOM 0 HG22 ILE A 12 29.473 -5.826 -5.516 1.00 0.00 H new ATOM 0 HG23 ILE A 12 30.050 -4.499 -6.551 1.00 0.00 H new ATOM 0 HD11 ILE A 12 31.166 -1.396 -3.765 1.00 0.00 H new ATOM 0 HD12 ILE A 12 30.318 -2.605 -2.772 1.00 0.00 H new ATOM 0 HD13 ILE A 12 31.489 -3.129 -4.005 1.00 0.00 H new ATOM 173 N CYS A 13 27.329 -6.166 -6.033 1.00 0.00 N ATOM 174 CA CYS A 13 26.635 -7.479 -5.908 1.00 0.00 C ATOM 175 C CYS A 13 27.652 -8.619 -5.882 1.00 0.00 C ATOM 176 O CYS A 13 28.739 -8.515 -6.414 1.00 0.00 O ATOM 177 CB CYS A 13 25.733 -7.603 -7.143 1.00 0.00 C ATOM 178 SG CYS A 13 25.038 -5.987 -7.589 1.00 0.00 S ATOM 0 H CYS A 13 28.124 -6.147 -6.672 1.00 0.00 H new ATOM 0 HA CYS A 13 26.059 -7.536 -4.984 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.306 -8.002 -7.980 1.00 0.00 H new ATOM 0 HB3 CYS A 13 24.927 -8.309 -6.942 1.00 0.00 H new ATOM 183 N GLN A 14 27.293 -9.707 -5.267 1.00 0.00 N ATOM 184 CA GLN A 14 28.216 -10.873 -5.196 1.00 0.00 C ATOM 185 C GLN A 14 27.428 -12.142 -4.860 1.00 0.00 C ATOM 186 O GLN A 14 26.349 -12.084 -4.304 1.00 0.00 O ATOM 187 CB GLN A 14 29.198 -10.536 -4.074 1.00 0.00 C ATOM 188 CG GLN A 14 30.347 -11.543 -4.094 1.00 0.00 C ATOM 189 CD GLN A 14 31.143 -11.437 -2.794 1.00 0.00 C ATOM 190 OE1 GLN A 14 31.255 -10.372 -2.220 1.00 0.00 O ATOM 191 NE2 GLN A 14 31.708 -12.506 -2.301 1.00 0.00 N ATOM 0 H GLN A 14 26.393 -9.841 -4.806 1.00 0.00 H new ATOM 0 HA GLN A 14 28.729 -11.055 -6.140 1.00 0.00 H new ATOM 0 HB2 GLN A 14 29.583 -9.524 -4.203 1.00 0.00 H new ATOM 0 HB3 GLN A 14 28.691 -10.564 -3.110 1.00 0.00 H new ATOM 0 HG2 GLN A 14 29.956 -12.554 -4.212 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.997 -11.351 -4.947 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.614 -13.400 -2.782 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.243 -12.447 -1.435 1.00 0.00 H new ATOM 200 N TYR A 15 27.954 -13.287 -5.194 1.00 0.00 N ATOM 201 CA TYR A 15 27.229 -14.553 -4.893 1.00 0.00 C ATOM 202 C TYR A 15 26.675 -14.519 -3.464 1.00 0.00 C ATOM 203 O TYR A 15 25.593 -15.001 -3.197 1.00 0.00 O ATOM 204 CB TYR A 15 28.276 -15.657 -5.047 1.00 0.00 C ATOM 205 CG TYR A 15 28.692 -15.755 -6.497 1.00 0.00 C ATOM 206 CD1 TYR A 15 27.852 -16.382 -7.427 1.00 0.00 C ATOM 207 CD2 TYR A 15 29.917 -15.219 -6.910 1.00 0.00 C ATOM 208 CE1 TYR A 15 28.239 -16.471 -8.770 1.00 0.00 C ATOM 209 CE2 TYR A 15 30.303 -15.307 -8.253 1.00 0.00 C ATOM 210 CZ TYR A 15 29.465 -15.933 -9.183 1.00 0.00 C ATOM 211 OH TYR A 15 29.846 -16.020 -10.508 1.00 0.00 O ATOM 0 H TYR A 15 28.853 -13.401 -5.662 1.00 0.00 H new ATOM 0 HA TYR A 15 26.377 -14.711 -5.555 1.00 0.00 H new ATOM 0 HB2 TYR A 15 29.143 -15.441 -4.422 1.00 0.00 H new ATOM 0 HB3 TYR A 15 27.869 -16.610 -4.709 1.00 0.00 H new ATOM 0 HD1 TYR A 15 26.907 -16.796 -7.108 1.00 0.00 H new ATOM 0 HD2 TYR A 15 30.565 -14.737 -6.193 1.00 0.00 H new ATOM 0 HE1 TYR A 15 27.592 -16.954 -9.487 1.00 0.00 H new ATOM 0 HE2 TYR A 15 31.248 -14.892 -8.571 1.00 0.00 H new ATOM 0 HH TYR A 15 30.722 -15.596 -10.625 1.00 0.00 H new ATOM 221 N ARG A 16 27.408 -13.949 -2.548 1.00 0.00 N ATOM 222 CA ARG A 16 26.925 -13.877 -1.136 1.00 0.00 C ATOM 223 C ARG A 16 27.429 -12.591 -0.471 1.00 0.00 C ATOM 224 O ARG A 16 28.508 -12.113 -0.762 1.00 0.00 O ATOM 225 CB ARG A 16 27.519 -15.105 -0.440 1.00 0.00 C ATOM 226 CG ARG A 16 26.978 -16.382 -1.088 1.00 0.00 C ATOM 227 CD ARG A 16 25.468 -16.476 -0.857 1.00 0.00 C ATOM 228 NE ARG A 16 25.323 -16.713 0.607 1.00 0.00 N ATOM 229 CZ ARG A 16 24.140 -16.907 1.123 1.00 0.00 C ATOM 230 NH1 ARG A 16 23.367 -17.848 0.650 1.00 0.00 N ATOM 231 NH2 ARG A 16 23.730 -16.160 2.111 1.00 0.00 N ATOM 0 H ARG A 16 28.322 -13.529 -2.714 1.00 0.00 H new ATOM 0 HA ARG A 16 25.837 -13.865 -1.077 1.00 0.00 H new ATOM 0 HB2 ARG A 16 28.607 -15.083 -0.510 1.00 0.00 H new ATOM 0 HB3 ARG A 16 27.268 -15.090 0.621 1.00 0.00 H new ATOM 0 HG2 ARG A 16 27.193 -16.379 -2.157 1.00 0.00 H new ATOM 0 HG3 ARG A 16 27.476 -17.255 -0.666 1.00 0.00 H new ATOM 0 HD2 ARG A 16 24.963 -15.559 -1.162 1.00 0.00 H new ATOM 0 HD3 ARG A 16 25.029 -17.289 -1.435 1.00 0.00 H new ATOM 0 HE ARG A 16 26.149 -16.724 1.206 1.00 0.00 H new ATOM 0 HH11 ARG A 16 23.688 -18.431 -0.123 1.00 0.00 H new ATOM 0 HH12 ARG A 16 22.443 -17.999 1.053 1.00 0.00 H new ATOM 0 HH21 ARG A 16 24.334 -15.425 2.479 1.00 0.00 H new ATOM 0 HH22 ARG A 16 22.806 -16.311 2.515 1.00 0.00 H new ATOM 245 N CYS A 17 26.659 -12.031 0.423 1.00 0.00 N ATOM 246 CA CYS A 17 27.101 -10.780 1.106 1.00 0.00 C ATOM 247 C CYS A 17 27.390 -11.062 2.584 1.00 0.00 C ATOM 248 O CYS A 17 26.592 -11.657 3.280 1.00 0.00 O ATOM 249 CB CYS A 17 25.926 -9.809 0.962 1.00 0.00 C ATOM 250 SG CYS A 17 25.932 -9.100 -0.704 1.00 0.00 S ATOM 0 H CYS A 17 25.746 -12.384 0.709 1.00 0.00 H new ATOM 0 HA CYS A 17 28.016 -10.374 0.674 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.986 -10.329 1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 17 26.001 -9.017 1.707 1.00 0.00 H new ATOM 255 N ILE A 18 28.528 -10.643 3.068 1.00 0.00 N ATOM 256 CA ILE A 18 28.866 -10.892 4.499 1.00 0.00 C ATOM 257 C ILE A 18 29.275 -9.585 5.184 1.00 0.00 C ATOM 258 O ILE A 18 29.424 -8.559 4.550 1.00 0.00 O ATOM 259 CB ILE A 18 30.041 -11.871 4.463 1.00 0.00 C ATOM 260 CG1 ILE A 18 31.217 -11.230 3.724 1.00 0.00 C ATOM 261 CG2 ILE A 18 29.618 -13.148 3.736 1.00 0.00 C ATOM 262 CD1 ILE A 18 32.478 -12.066 3.954 1.00 0.00 C ATOM 0 H ILE A 18 29.237 -10.140 2.535 1.00 0.00 H new ATOM 0 HA ILE A 18 28.020 -11.290 5.059 1.00 0.00 H new ATOM 0 HB ILE A 18 30.342 -12.115 5.482 1.00 0.00 H new ATOM 0 HG12 ILE A 18 30.999 -11.166 2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 18 31.373 -10.211 4.080 1.00 0.00 H new ATOM 0 HG21 ILE A 18 30.455 -13.846 3.710 1.00 0.00 H new ATOM 0 HG22 ILE A 18 28.780 -13.606 4.262 1.00 0.00 H new ATOM 0 HG23 ILE A 18 29.317 -12.904 2.717 1.00 0.00 H new ATOM 0 HD11 ILE A 18 33.317 -11.611 3.428 1.00 0.00 H new ATOM 0 HD12 ILE A 18 32.698 -12.107 5.021 1.00 0.00 H new ATOM 0 HD13 ILE A 18 32.319 -13.076 3.577 1.00 0.00 H new ATOM 274 N GLY A 19 29.454 -9.614 6.477 1.00 0.00 N ATOM 275 CA GLY A 19 29.852 -8.375 7.204 1.00 0.00 C ATOM 276 C GLY A 19 28.599 -7.649 7.699 1.00 0.00 C ATOM 277 O GLY A 19 27.556 -8.245 7.884 1.00 0.00 O ATOM 0 H GLY A 19 29.342 -10.443 7.061 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.496 -8.626 8.046 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.427 -7.723 6.546 1.00 0.00 H new ATOM 281 N LEU A 20 28.692 -6.365 7.918 1.00 0.00 N ATOM 282 CA LEU A 20 27.506 -5.601 8.403 1.00 0.00 C ATOM 283 C LEU A 20 26.660 -5.128 7.217 1.00 0.00 C ATOM 284 O LEU A 20 25.597 -4.563 7.386 1.00 0.00 O ATOM 285 CB LEU A 20 28.086 -4.402 9.155 1.00 0.00 C ATOM 286 CG LEU A 20 28.540 -4.840 10.549 1.00 0.00 C ATOM 287 CD1 LEU A 20 29.647 -5.888 10.422 1.00 0.00 C ATOM 288 CD2 LEU A 20 29.073 -3.627 11.314 1.00 0.00 C ATOM 0 H LEU A 20 29.538 -5.812 7.782 1.00 0.00 H new ATOM 0 HA LEU A 20 26.858 -6.206 9.037 1.00 0.00 H new ATOM 0 HB2 LEU A 20 28.928 -3.986 8.602 1.00 0.00 H new ATOM 0 HB3 LEU A 20 27.337 -3.614 9.236 1.00 0.00 H new ATOM 0 HG LEU A 20 27.695 -5.269 11.087 1.00 0.00 H new ATOM 0 HD11 LEU A 20 29.969 -6.199 11.416 1.00 0.00 H new ATOM 0 HD12 LEU A 20 29.269 -6.752 9.876 1.00 0.00 H new ATOM 0 HD13 LEU A 20 30.493 -5.460 9.883 1.00 0.00 H new ATOM 0 HD21 LEU A 20 29.397 -3.937 12.308 1.00 0.00 H new ATOM 0 HD22 LEU A 20 29.918 -3.199 10.774 1.00 0.00 H new ATOM 0 HD23 LEU A 20 28.285 -2.880 11.406 1.00 0.00 H new ATOM 300 N ARG A 21 27.125 -5.353 6.019 1.00 0.00 N ATOM 301 CA ARG A 21 26.351 -4.915 4.821 1.00 0.00 C ATOM 302 C ARG A 21 24.988 -5.609 4.785 1.00 0.00 C ATOM 303 O ARG A 21 24.836 -6.728 5.232 1.00 0.00 O ATOM 304 CB ARG A 21 27.201 -5.340 3.626 1.00 0.00 C ATOM 305 CG ARG A 21 28.469 -4.488 3.579 1.00 0.00 C ATOM 306 CD ARG A 21 29.289 -4.862 2.343 1.00 0.00 C ATOM 307 NE ARG A 21 29.897 -6.181 2.674 1.00 0.00 N ATOM 308 CZ ARG A 21 30.852 -6.664 1.928 1.00 0.00 C ATOM 309 NH1 ARG A 21 30.561 -7.432 0.913 1.00 0.00 N ATOM 310 NH2 ARG A 21 32.097 -6.380 2.196 1.00 0.00 N ATOM 0 H ARG A 21 28.008 -5.822 5.817 1.00 0.00 H new ATOM 0 HA ARG A 21 26.158 -3.842 4.824 1.00 0.00 H new ATOM 0 HB2 ARG A 21 27.461 -6.395 3.707 1.00 0.00 H new ATOM 0 HB3 ARG A 21 26.635 -5.221 2.702 1.00 0.00 H new ATOM 0 HG2 ARG A 21 28.208 -3.430 3.549 1.00 0.00 H new ATOM 0 HG3 ARG A 21 29.059 -4.645 4.482 1.00 0.00 H new ATOM 0 HD2 ARG A 21 28.659 -4.928 1.456 1.00 0.00 H new ATOM 0 HD3 ARG A 21 30.055 -4.115 2.135 1.00 0.00 H new ATOM 0 HE ARG A 21 29.567 -6.706 3.484 1.00 0.00 H new ATOM 0 HH11 ARG A 21 29.588 -7.654 0.704 1.00 0.00 H new ATOM 0 HH12 ARG A 21 31.307 -7.810 0.329 1.00 0.00 H new ATOM 0 HH21 ARG A 21 32.324 -5.780 2.989 1.00 0.00 H new ATOM 0 HH22 ARG A 21 32.843 -6.758 1.612 1.00 0.00 H new ATOM 324 N HIS A 22 23.996 -4.949 4.257 1.00 0.00 N ATOM 325 CA HIS A 22 22.641 -5.567 4.191 1.00 0.00 C ATOM 326 C HIS A 22 22.191 -5.697 2.735 1.00 0.00 C ATOM 327 O HIS A 22 22.473 -4.851 1.909 1.00 0.00 O ATOM 328 CB HIS A 22 21.735 -4.602 4.955 1.00 0.00 C ATOM 329 CG HIS A 22 22.239 -4.455 6.365 1.00 0.00 C ATOM 330 ND1 HIS A 22 22.115 -5.258 7.472 1.00 0.00 N flip ATOM 331 CD2 HIS A 22 22.984 -3.360 6.774 1.00 0.00 C flip ATOM 332 CE1 HIS A 22 22.771 -4.674 8.551 1.00 0.00 C flip ATOM 333 NE2 HIS A 22 23.277 -3.533 8.077 1.00 0.00 N flip ATOM 0 H HIS A 22 24.064 -4.008 3.868 1.00 0.00 H new ATOM 0 HA HIS A 22 22.618 -6.570 4.617 1.00 0.00 H new ATOM 0 HB2 HIS A 22 21.719 -3.631 4.460 1.00 0.00 H new ATOM 0 HB3 HIS A 22 20.711 -4.974 4.960 1.00 0.00 H new ATOM 0 HD2 HIS A 22 23.276 -2.521 6.160 1.00 0.00 H new ATOM 0 HE1 HIS A 22 22.853 -5.061 9.556 1.00 0.00 H new ATOM 0 HE2 HIS A 22 23.819 -2.873 8.634 1.00 0.00 H new ATOM 341 N LYS A 23 21.497 -6.754 2.410 1.00 0.00 N ATOM 342 CA LYS A 23 21.036 -6.937 1.005 1.00 0.00 C ATOM 343 C LYS A 23 19.619 -6.383 0.834 1.00 0.00 C ATOM 344 O LYS A 23 18.682 -6.849 1.451 1.00 0.00 O ATOM 345 CB LYS A 23 21.054 -8.448 0.775 1.00 0.00 C ATOM 346 CG LYS A 23 20.698 -8.748 -0.683 1.00 0.00 C ATOM 347 CD LYS A 23 20.494 -10.255 -0.861 1.00 0.00 C ATOM 348 CE LYS A 23 19.141 -10.663 -0.274 1.00 0.00 C ATOM 349 NZ LYS A 23 19.023 -12.119 -0.566 1.00 0.00 N ATOM 0 H LYS A 23 21.230 -7.497 3.056 1.00 0.00 H new ATOM 0 HA LYS A 23 21.669 -6.409 0.292 1.00 0.00 H new ATOM 0 HB2 LYS A 23 22.039 -8.850 1.010 1.00 0.00 H new ATOM 0 HB3 LYS A 23 20.343 -8.936 1.442 1.00 0.00 H new ATOM 0 HG2 LYS A 23 19.792 -8.212 -0.964 1.00 0.00 H new ATOM 0 HG3 LYS A 23 21.493 -8.398 -1.342 1.00 0.00 H new ATOM 0 HD2 LYS A 23 20.536 -10.515 -1.919 1.00 0.00 H new ATOM 0 HD3 LYS A 23 21.296 -10.802 -0.366 1.00 0.00 H new ATOM 0 HE2 LYS A 23 19.101 -10.470 0.798 1.00 0.00 H new ATOM 0 HE3 LYS A 23 18.326 -10.101 -0.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 18.119 -12.475 -0.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 19.058 -12.271 -1.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 19.809 -12.629 -0.114 1.00 0.00 H new ATOM 363 N ILE A 24 19.453 -5.392 0.000 1.00 0.00 N ATOM 364 CA ILE A 24 18.095 -4.809 -0.211 1.00 0.00 C ATOM 365 C ILE A 24 17.446 -5.419 -1.457 1.00 0.00 C ATOM 366 O ILE A 24 16.282 -5.205 -1.731 1.00 0.00 O ATOM 367 CB ILE A 24 18.335 -3.313 -0.413 1.00 0.00 C ATOM 368 CG1 ILE A 24 19.120 -3.094 -1.708 1.00 0.00 C ATOM 369 CG2 ILE A 24 19.134 -2.759 0.768 1.00 0.00 C ATOM 370 CD1 ILE A 24 18.969 -1.640 -2.160 1.00 0.00 C ATOM 0 H ILE A 24 20.199 -4.960 -0.545 1.00 0.00 H new ATOM 0 HA ILE A 24 17.426 -5.007 0.626 1.00 0.00 H new ATOM 0 HB ILE A 24 17.377 -2.797 -0.476 1.00 0.00 H new ATOM 0 HG12 ILE A 24 20.173 -3.329 -1.551 1.00 0.00 H new ATOM 0 HG13 ILE A 24 18.755 -3.767 -2.484 1.00 0.00 H new ATOM 0 HG21 ILE A 24 19.305 -1.692 0.623 1.00 0.00 H new ATOM 0 HG22 ILE A 24 18.575 -2.915 1.691 1.00 0.00 H new ATOM 0 HG23 ILE A 24 20.092 -3.274 0.833 1.00 0.00 H new ATOM 0 HD11 ILE A 24 19.529 -1.486 -3.082 1.00 0.00 H new ATOM 0 HD12 ILE A 24 17.916 -1.421 -2.334 1.00 0.00 H new ATOM 0 HD13 ILE A 24 19.355 -0.976 -1.386 1.00 0.00 H new ATOM 382 N GLY A 25 18.194 -6.174 -2.215 1.00 0.00 N ATOM 383 CA GLY A 25 17.626 -6.795 -3.444 1.00 0.00 C ATOM 384 C GLY A 25 18.660 -7.735 -4.064 1.00 0.00 C ATOM 385 O GLY A 25 19.685 -8.021 -3.477 1.00 0.00 O ATOM 0 H GLY A 25 19.175 -6.387 -2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 25 16.718 -7.346 -3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.347 -6.022 -4.159 1.00 0.00 H new ATOM 389 N THR A 26 18.400 -8.218 -5.247 1.00 0.00 N ATOM 390 CA THR A 26 19.368 -9.139 -5.906 1.00 0.00 C ATOM 391 C THR A 26 19.662 -8.670 -7.332 1.00 0.00 C ATOM 392 O THR A 26 18.834 -8.775 -8.215 1.00 0.00 O ATOM 393 CB THR A 26 18.672 -10.501 -5.922 1.00 0.00 C ATOM 394 OG1 THR A 26 17.471 -10.407 -6.674 1.00 0.00 O ATOM 395 CG2 THR A 26 18.350 -10.928 -4.490 1.00 0.00 C ATOM 0 H THR A 26 17.558 -8.015 -5.786 1.00 0.00 H new ATOM 0 HA THR A 26 20.323 -9.175 -5.382 1.00 0.00 H new ATOM 0 HB THR A 26 19.329 -11.241 -6.379 1.00 0.00 H new ATOM 0 HG1 THR A 26 17.554 -9.687 -7.334 1.00 0.00 H new ATOM 0 HG21 THR A 26 17.854 -11.899 -4.503 1.00 0.00 H new ATOM 0 HG22 THR A 26 19.273 -11.000 -3.915 1.00 0.00 H new ATOM 0 HG23 THR A 26 17.693 -10.191 -4.030 1.00 0.00 H new ATOM 403 N CYS A 27 20.838 -8.156 -7.565 1.00 0.00 N ATOM 404 CA CYS A 27 21.187 -7.684 -8.937 1.00 0.00 C ATOM 405 C CYS A 27 20.905 -8.793 -9.951 1.00 0.00 C ATOM 406 O CYS A 27 20.480 -8.545 -11.063 1.00 0.00 O ATOM 407 CB CYS A 27 22.686 -7.377 -8.887 1.00 0.00 C ATOM 408 SG CYS A 27 23.036 -6.256 -7.509 1.00 0.00 S ATOM 0 H CYS A 27 21.572 -8.042 -6.866 1.00 0.00 H new ATOM 0 HA CYS A 27 20.606 -6.812 -9.236 1.00 0.00 H new ATOM 0 HB2 CYS A 27 23.252 -8.301 -8.769 1.00 0.00 H new ATOM 0 HB3 CYS A 27 23.006 -6.925 -9.826 1.00 0.00 H new ATOM 413 N GLY A 28 21.137 -10.015 -9.567 1.00 0.00 N ATOM 414 CA GLY A 28 20.887 -11.158 -10.486 1.00 0.00 C ATOM 415 C GLY A 28 20.739 -12.429 -9.650 1.00 0.00 C ATOM 416 O GLY A 28 20.462 -12.371 -8.469 1.00 0.00 O ATOM 0 H GLY A 28 21.493 -10.274 -8.647 1.00 0.00 H new ATOM 0 HA2 GLY A 28 19.985 -10.983 -11.072 1.00 0.00 H new ATOM 0 HA3 GLY A 28 21.710 -11.263 -11.193 1.00 0.00 H new ATOM 420 N SER A 29 20.923 -13.574 -10.242 1.00 0.00 N ATOM 421 CA SER A 29 20.792 -14.832 -9.460 1.00 0.00 C ATOM 422 C SER A 29 22.141 -15.232 -8.855 1.00 0.00 C ATOM 423 O SER A 29 22.201 -15.638 -7.712 1.00 0.00 O ATOM 424 CB SER A 29 20.305 -15.883 -10.457 1.00 0.00 C ATOM 425 OG SER A 29 18.922 -15.687 -10.708 1.00 0.00 O ATOM 0 H SER A 29 21.157 -13.693 -11.228 1.00 0.00 H new ATOM 0 HA SER A 29 20.099 -14.722 -8.626 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.869 -15.808 -11.387 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.476 -16.884 -10.060 1.00 0.00 H new ATOM 0 HG SER A 29 18.607 -16.359 -11.348 1.00 0.00 H new ATOM 431 N PRO A 30 23.190 -15.097 -9.629 1.00 0.00 N ATOM 432 CA PRO A 30 24.530 -15.446 -9.126 1.00 0.00 C ATOM 433 C PRO A 30 25.078 -14.301 -8.268 1.00 0.00 C ATOM 434 O PRO A 30 26.217 -14.318 -7.845 1.00 0.00 O ATOM 435 CB PRO A 30 25.359 -15.625 -10.391 1.00 0.00 C ATOM 436 CG PRO A 30 24.672 -14.801 -11.437 1.00 0.00 C ATOM 437 CD PRO A 30 23.233 -14.619 -11.017 1.00 0.00 C ATOM 0 HA PRO A 30 24.538 -16.336 -8.497 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.385 -15.291 -10.239 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.406 -16.674 -10.685 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.163 -13.834 -11.543 1.00 0.00 H new ATOM 0 HG3 PRO A 30 24.726 -15.295 -12.407 1.00 0.00 H new ATOM 0 HD2 PRO A 30 22.929 -13.575 -11.086 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.558 -15.191 -11.654 1.00 0.00 H new ATOM 445 N PHE A 31 24.270 -13.305 -8.008 1.00 0.00 N ATOM 446 CA PHE A 31 24.742 -12.160 -7.177 1.00 0.00 C ATOM 447 C PHE A 31 23.591 -11.610 -6.329 1.00 0.00 C ATOM 448 O PHE A 31 22.472 -12.079 -6.395 1.00 0.00 O ATOM 449 CB PHE A 31 25.206 -11.096 -8.175 1.00 0.00 C ATOM 450 CG PHE A 31 26.291 -11.651 -9.066 1.00 0.00 C ATOM 451 CD1 PHE A 31 27.483 -12.131 -8.510 1.00 0.00 C ATOM 452 CD2 PHE A 31 26.106 -11.677 -10.454 1.00 0.00 C ATOM 453 CE1 PHE A 31 28.489 -12.638 -9.342 1.00 0.00 C ATOM 454 CE2 PHE A 31 27.111 -12.182 -11.285 1.00 0.00 C ATOM 455 CZ PHE A 31 28.303 -12.663 -10.731 1.00 0.00 C ATOM 0 H PHE A 31 23.306 -13.236 -8.335 1.00 0.00 H new ATOM 0 HA PHE A 31 25.538 -12.458 -6.495 1.00 0.00 H new ATOM 0 HB2 PHE A 31 24.363 -10.764 -8.781 1.00 0.00 H new ATOM 0 HB3 PHE A 31 25.577 -10.222 -7.639 1.00 0.00 H new ATOM 0 HD1 PHE A 31 27.627 -12.110 -7.440 1.00 0.00 H new ATOM 0 HD2 PHE A 31 25.187 -11.307 -10.883 1.00 0.00 H new ATOM 0 HE1 PHE A 31 29.408 -13.010 -8.913 1.00 0.00 H new ATOM 0 HE2 PHE A 31 26.967 -12.201 -12.355 1.00 0.00 H new ATOM 0 HZ PHE A 31 29.079 -13.053 -11.373 1.00 0.00 H new ATOM 465 N LYS A 32 23.863 -10.604 -5.547 1.00 0.00 N ATOM 466 CA LYS A 32 22.802 -9.992 -4.698 1.00 0.00 C ATOM 467 C LYS A 32 23.023 -8.479 -4.635 1.00 0.00 C ATOM 468 O LYS A 32 24.038 -7.980 -5.067 1.00 0.00 O ATOM 469 CB LYS A 32 22.982 -10.616 -3.314 1.00 0.00 C ATOM 470 CG LYS A 32 22.826 -12.135 -3.406 1.00 0.00 C ATOM 471 CD LYS A 32 22.789 -12.726 -1.994 1.00 0.00 C ATOM 472 CE LYS A 32 22.457 -14.218 -2.070 1.00 0.00 C ATOM 473 NZ LYS A 32 22.466 -14.683 -0.654 1.00 0.00 N ATOM 0 H LYS A 32 24.784 -10.175 -5.458 1.00 0.00 H new ATOM 0 HA LYS A 32 21.799 -10.167 -5.086 1.00 0.00 H new ATOM 0 HB2 LYS A 32 23.966 -10.366 -2.917 1.00 0.00 H new ATOM 0 HB3 LYS A 32 22.246 -10.207 -2.622 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.911 -12.386 -3.942 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.654 -12.564 -3.971 1.00 0.00 H new ATOM 0 HD2 LYS A 32 23.752 -12.582 -1.503 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.043 -12.208 -1.391 1.00 0.00 H new ATOM 0 HE2 LYS A 32 21.485 -14.384 -2.535 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.192 -14.757 -2.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 22.348 -15.716 -0.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 23.371 -14.426 -0.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 21.686 -14.232 -0.135 1.00 0.00 H new ATOM 487 N CYS A 33 22.094 -7.742 -4.101 1.00 0.00 N ATOM 488 CA CYS A 33 22.285 -6.265 -4.022 1.00 0.00 C ATOM 489 C CYS A 33 22.823 -5.881 -2.643 1.00 0.00 C ATOM 490 O CYS A 33 22.162 -6.063 -1.644 1.00 0.00 O ATOM 491 CB CYS A 33 20.895 -5.670 -4.245 1.00 0.00 C ATOM 492 SG CYS A 33 21.029 -3.873 -4.399 1.00 0.00 S ATOM 0 H CYS A 33 21.216 -8.092 -3.718 1.00 0.00 H new ATOM 0 HA CYS A 33 23.002 -5.899 -4.757 1.00 0.00 H new ATOM 0 HB2 CYS A 33 20.447 -6.091 -5.145 1.00 0.00 H new ATOM 0 HB3 CYS A 33 20.239 -5.927 -3.413 1.00 0.00 H new ATOM 497 N CYS A 34 24.016 -5.349 -2.576 1.00 0.00 N ATOM 498 CA CYS A 34 24.579 -4.961 -1.251 1.00 0.00 C ATOM 499 C CYS A 34 25.366 -3.655 -1.375 1.00 0.00 C ATOM 500 O CYS A 34 26.106 -3.453 -2.317 1.00 0.00 O ATOM 501 CB CYS A 34 25.514 -6.107 -0.859 1.00 0.00 C ATOM 502 SG CYS A 34 24.553 -7.624 -0.626 1.00 0.00 S ATOM 0 H CYS A 34 24.621 -5.168 -3.377 1.00 0.00 H new ATOM 0 HA CYS A 34 23.799 -4.799 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.266 -6.257 -1.633 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.046 -5.857 0.059 1.00 0.00 H new ATOM 507 N LYS A 35 25.218 -2.770 -0.430 1.00 0.00 N ATOM 508 CA LYS A 35 25.962 -1.481 -0.492 1.00 0.00 C ATOM 509 C LYS A 35 26.994 -1.412 0.637 1.00 0.00 C ATOM 510 O LYS A 35 26.941 -2.260 1.513 1.00 0.00 O ATOM 511 CB LYS A 35 24.897 -0.399 -0.314 1.00 0.00 C ATOM 512 CG LYS A 35 25.530 0.979 -0.517 1.00 0.00 C ATOM 513 CD LYS A 35 24.456 2.062 -0.385 1.00 0.00 C ATOM 514 CE LYS A 35 23.470 1.950 -1.548 1.00 0.00 C ATOM 515 NZ LYS A 35 22.514 3.075 -1.348 1.00 0.00 N ATOM 516 OXT LYS A 35 27.817 -0.513 0.608 1.00 0.00 O ATOM 0 H LYS A 35 24.613 -2.883 0.384 1.00 0.00 H new ATOM 0 HA LYS A 35 26.508 -1.363 -1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 35 24.089 -0.548 -1.030 1.00 0.00 H new ATOM 0 HB3 LYS A 35 24.458 -0.466 0.681 1.00 0.00 H new ATOM 0 HG2 LYS A 35 26.317 1.141 0.220 1.00 0.00 H new ATOM 0 HG3 LYS A 35 25.998 1.034 -1.500 1.00 0.00 H new ATOM 0 HD2 LYS A 35 23.930 1.953 0.563 1.00 0.00 H new ATOM 0 HD3 LYS A 35 24.919 3.049 -0.381 1.00 0.00 H new ATOM 0 HE2 LYS A 35 23.980 2.031 -2.508 1.00 0.00 H new ATOM 0 HE3 LYS A 35 22.956 0.989 -1.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 21.804 3.066 -2.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 22.039 2.968 -0.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 23.031 3.977 -1.367 1.00 0.00 H new