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+ -125:sc= -0.246 (180deg=0) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -167:sc= -0.425 (180deg=-0.96) USER MOD Single : A 9 ASN : amide:sc=-0.00183 K(o=-0.0018,f=-1.7!) USER MOD Single : A 14 GLN : amide:sc= -1.32 X(o=-1.3,f=-1.7) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.0613 X(o=-0.061,f=-0.46) USER MOD Single : A 26 THR OG1 : rot -74:sc= 0.626 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 147:sc= -0.119 (180deg=-2.43!) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 6 19.987 -3.178 -9.032 1.00 0.00 N ATOM 74 CA CYS A 6 20.526 -2.390 -7.886 1.00 0.00 C ATOM 75 C CYS A 6 21.766 -1.601 -8.320 1.00 0.00 C ATOM 76 O CYS A 6 22.080 -0.567 -7.765 1.00 0.00 O ATOM 77 CB CYS A 6 20.885 -3.430 -6.823 1.00 0.00 C ATOM 78 SG CYS A 6 19.388 -4.321 -6.332 1.00 0.00 S ATOM 0 HA CYS A 6 19.808 -1.661 -7.511 1.00 0.00 H new ATOM 0 HB2 CYS A 6 21.625 -4.127 -7.215 1.00 0.00 H new ATOM 0 HB3 CYS A 6 21.333 -2.943 -5.957 1.00 0.00 H new ATOM 83 N ILE A 7 22.469 -2.077 -9.313 1.00 0.00 N ATOM 84 CA ILE A 7 23.681 -1.345 -9.778 1.00 0.00 C ATOM 85 C ILE A 7 23.300 0.073 -10.212 1.00 0.00 C ATOM 86 O ILE A 7 24.076 1.000 -10.092 1.00 0.00 O ATOM 87 CB ILE A 7 24.203 -2.150 -10.968 1.00 0.00 C ATOM 88 CG1 ILE A 7 25.607 -1.664 -11.335 1.00 0.00 C ATOM 89 CG2 ILE A 7 23.267 -1.961 -12.165 1.00 0.00 C ATOM 90 CD1 ILE A 7 26.104 -2.422 -12.566 1.00 0.00 C ATOM 0 H ILE A 7 22.257 -2.937 -9.819 1.00 0.00 H new ATOM 0 HA ILE A 7 24.433 -1.249 -8.995 1.00 0.00 H new ATOM 0 HB ILE A 7 24.242 -3.206 -10.703 1.00 0.00 H new ATOM 0 HG12 ILE A 7 25.591 -0.593 -11.536 1.00 0.00 H new ATOM 0 HG13 ILE A 7 26.288 -1.821 -10.499 1.00 0.00 H new ATOM 0 HG21 ILE A 7 23.640 -2.535 -13.013 1.00 0.00 H new ATOM 0 HG22 ILE A 7 22.267 -2.308 -11.903 1.00 0.00 H new ATOM 0 HG23 ILE A 7 23.226 -0.905 -12.432 1.00 0.00 H new ATOM 0 HD11 ILE A 7 27.104 -2.076 -12.827 1.00 0.00 H new ATOM 0 HD12 ILE A 7 26.135 -3.490 -12.348 1.00 0.00 H new ATOM 0 HD13 ILE A 7 25.428 -2.242 -13.402 1.00 0.00 H new ATOM 102 N ARG A 8 22.107 0.248 -10.714 1.00 0.00 N ATOM 103 CA ARG A 8 21.673 1.606 -11.150 1.00 0.00 C ATOM 104 C ARG A 8 21.683 2.568 -9.962 1.00 0.00 C ATOM 105 O ARG A 8 22.032 3.725 -10.087 1.00 0.00 O ATOM 106 CB ARG A 8 20.250 1.419 -11.677 1.00 0.00 C ATOM 107 CG ARG A 8 20.294 0.668 -13.009 1.00 0.00 C ATOM 108 CD ARG A 8 18.873 0.527 -13.559 1.00 0.00 C ATOM 109 NE ARG A 8 18.468 1.911 -13.934 1.00 0.00 N ATOM 110 CZ ARG A 8 17.392 2.106 -14.645 1.00 0.00 C ATOM 111 NH1 ARG A 8 17.489 2.357 -15.921 1.00 0.00 N ATOM 112 NH2 ARG A 8 16.215 2.049 -14.082 1.00 0.00 N ATOM 0 H ARG A 8 21.415 -0.490 -10.841 1.00 0.00 H new ATOM 0 HA ARG A 8 22.334 2.028 -11.907 1.00 0.00 H new ATOM 0 HB2 ARG A 8 19.653 0.864 -10.954 1.00 0.00 H new ATOM 0 HB3 ARG A 8 19.770 2.388 -11.810 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.920 1.205 -13.722 1.00 0.00 H new ATOM 0 HG3 ARG A 8 20.741 -0.316 -12.870 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.847 -0.139 -14.421 1.00 0.00 H new ATOM 0 HD3 ARG A 8 18.200 0.107 -12.812 1.00 0.00 H new ATOM 0 HE ARG A 8 19.032 2.706 -13.635 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.407 2.401 -16.364 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.647 2.509 -16.476 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.136 1.852 -13.084 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.375 2.202 -14.640 1.00 0.00 H new ATOM 126 N ASN A 9 21.301 2.095 -8.809 1.00 0.00 N ATOM 127 CA ASN A 9 21.285 2.975 -7.606 1.00 0.00 C ATOM 128 C ASN A 9 22.713 3.352 -7.204 1.00 0.00 C ATOM 129 O ASN A 9 22.954 4.403 -6.643 1.00 0.00 O ATOM 130 CB ASN A 9 20.629 2.137 -6.509 1.00 0.00 C ATOM 131 CG ASN A 9 19.140 1.966 -6.818 1.00 0.00 C ATOM 132 OD1 ASN A 9 18.592 2.672 -7.642 1.00 0.00 O ATOM 133 ND2 ASN A 9 18.457 1.051 -6.187 1.00 0.00 N ATOM 0 H ASN A 9 20.998 1.135 -8.647 1.00 0.00 H new ATOM 0 HA ASN A 9 20.748 3.906 -7.787 1.00 0.00 H new ATOM 0 HB2 ASN A 9 21.112 1.162 -6.444 1.00 0.00 H new ATOM 0 HB3 ASN A 9 20.757 2.622 -5.541 1.00 0.00 H new ATOM 0 HD21 ASN A 9 17.464 0.928 -6.385 1.00 0.00 H new ATOM 0 HD22 ASN A 9 18.916 0.458 -5.495 1.00 0.00 H new ATOM 140 N GLY A 10 23.659 2.501 -7.484 1.00 0.00 N ATOM 141 CA GLY A 10 25.069 2.805 -7.115 1.00 0.00 C ATOM 142 C GLY A 10 25.614 1.690 -6.220 1.00 0.00 C ATOM 143 O GLY A 10 26.764 1.702 -5.828 1.00 0.00 O ATOM 0 H GLY A 10 23.517 1.607 -7.953 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.680 2.896 -8.013 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.122 3.762 -6.595 1.00 0.00 H new ATOM 147 N GLY A 11 24.798 0.726 -5.893 1.00 0.00 N ATOM 148 CA GLY A 11 25.269 -0.388 -5.023 1.00 0.00 C ATOM 149 C GLY A 11 26.058 -1.394 -5.863 1.00 0.00 C ATOM 150 O GLY A 11 26.326 -1.170 -7.028 1.00 0.00 O ATOM 0 H GLY A 11 23.825 0.662 -6.191 1.00 0.00 H new ATOM 0 HA2 GLY A 11 25.896 0.003 -4.221 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.418 -0.880 -4.552 1.00 0.00 H new ATOM 154 N ILE A 12 26.431 -2.501 -5.283 1.00 0.00 N ATOM 155 CA ILE A 12 27.199 -3.521 -6.049 1.00 0.00 C ATOM 156 C ILE A 12 26.574 -4.902 -5.860 1.00 0.00 C ATOM 157 O ILE A 12 25.704 -5.092 -5.033 1.00 0.00 O ATOM 158 CB ILE A 12 28.607 -3.490 -5.454 1.00 0.00 C ATOM 159 CG1 ILE A 12 29.142 -2.057 -5.475 1.00 0.00 C ATOM 160 CG2 ILE A 12 29.527 -4.391 -6.280 1.00 0.00 C ATOM 161 CD1 ILE A 12 29.414 -1.634 -6.920 1.00 0.00 C ATOM 0 H ILE A 12 26.237 -2.743 -4.311 1.00 0.00 H new ATOM 0 HA ILE A 12 27.203 -3.314 -7.119 1.00 0.00 H new ATOM 0 HB ILE A 12 28.574 -3.848 -4.425 1.00 0.00 H new ATOM 0 HG12 ILE A 12 28.420 -1.381 -5.017 1.00 0.00 H new ATOM 0 HG13 ILE A 12 30.058 -1.991 -4.887 1.00 0.00 H new ATOM 0 HG21 ILE A 12 30.532 -4.370 -5.857 1.00 0.00 H new ATOM 0 HG22 ILE A 12 29.147 -5.412 -6.263 1.00 0.00 H new ATOM 0 HG23 ILE A 12 29.559 -4.033 -7.309 1.00 0.00 H new ATOM 0 HD11 ILE A 12 29.795 -0.613 -6.935 1.00 0.00 H new ATOM 0 HD12 ILE A 12 30.152 -2.303 -7.362 1.00 0.00 H new ATOM 0 HD13 ILE A 12 28.489 -1.684 -7.494 1.00 0.00 H new ATOM 173 N CYS A 13 27.011 -5.871 -6.615 1.00 0.00 N ATOM 174 CA CYS A 13 26.437 -7.237 -6.465 1.00 0.00 C ATOM 175 C CYS A 13 27.538 -8.223 -6.073 1.00 0.00 C ATOM 176 O CYS A 13 28.695 -8.049 -6.401 1.00 0.00 O ATOM 177 CB CYS A 13 25.847 -7.620 -7.832 1.00 0.00 C ATOM 178 SG CYS A 13 25.179 -6.159 -8.678 1.00 0.00 S ATOM 0 H CYS A 13 27.737 -5.777 -7.326 1.00 0.00 H new ATOM 0 HA CYS A 13 25.673 -7.262 -5.688 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.617 -8.083 -8.449 1.00 0.00 H new ATOM 0 HB3 CYS A 13 25.059 -8.361 -7.698 1.00 0.00 H new ATOM 183 N GLN A 14 27.178 -9.257 -5.373 1.00 0.00 N ATOM 184 CA GLN A 14 28.182 -10.274 -4.946 1.00 0.00 C ATOM 185 C GLN A 14 27.498 -11.634 -4.779 1.00 0.00 C ATOM 186 O GLN A 14 26.319 -11.715 -4.498 1.00 0.00 O ATOM 187 CB GLN A 14 28.713 -9.771 -3.604 1.00 0.00 C ATOM 188 CG GLN A 14 29.867 -10.662 -3.139 1.00 0.00 C ATOM 189 CD GLN A 14 30.325 -10.210 -1.750 1.00 0.00 C ATOM 190 OE1 GLN A 14 30.161 -9.061 -1.389 1.00 0.00 O ATOM 191 NE2 GLN A 14 30.895 -11.069 -0.951 1.00 0.00 N ATOM 0 H GLN A 14 26.222 -9.446 -5.073 1.00 0.00 H new ATOM 0 HA GLN A 14 28.984 -10.402 -5.673 1.00 0.00 H new ATOM 0 HB2 GLN A 14 29.053 -8.740 -3.700 1.00 0.00 H new ATOM 0 HB3 GLN A 14 27.915 -9.776 -2.861 1.00 0.00 H new ATOM 0 HG2 GLN A 14 29.548 -11.704 -3.109 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.695 -10.603 -3.845 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.033 -12.033 -1.254 1.00 0.00 H new ATOM 0 HE22 GLN A 14 31.203 -10.776 -0.024 1.00 0.00 H new ATOM 200 N TYR A 15 28.225 -12.701 -4.952 1.00 0.00 N ATOM 201 CA TYR A 15 27.608 -14.052 -4.807 1.00 0.00 C ATOM 202 C TYR A 15 26.990 -14.212 -3.415 1.00 0.00 C ATOM 203 O TYR A 15 25.940 -14.801 -3.256 1.00 0.00 O ATOM 204 CB TYR A 15 28.759 -15.040 -5.002 1.00 0.00 C ATOM 205 CG TYR A 15 28.215 -16.449 -4.999 1.00 0.00 C ATOM 206 CD1 TYR A 15 27.462 -16.911 -6.086 1.00 0.00 C ATOM 207 CD2 TYR A 15 28.460 -17.293 -3.909 1.00 0.00 C ATOM 208 CE1 TYR A 15 26.955 -18.216 -6.084 1.00 0.00 C ATOM 209 CE2 TYR A 15 27.952 -18.600 -3.906 1.00 0.00 C ATOM 210 CZ TYR A 15 27.200 -19.060 -4.994 1.00 0.00 C ATOM 211 OH TYR A 15 26.698 -20.347 -4.989 1.00 0.00 O ATOM 0 H TYR A 15 29.218 -12.699 -5.187 1.00 0.00 H new ATOM 0 HA TYR A 15 26.806 -14.215 -5.527 1.00 0.00 H new ATOM 0 HB2 TYR A 15 29.271 -14.838 -5.943 1.00 0.00 H new ATOM 0 HB3 TYR A 15 29.495 -14.920 -4.207 1.00 0.00 H new ATOM 0 HD1 TYR A 15 27.272 -16.260 -6.927 1.00 0.00 H new ATOM 0 HD2 TYR A 15 29.040 -16.937 -3.070 1.00 0.00 H new ATOM 0 HE1 TYR A 15 26.375 -18.572 -6.923 1.00 0.00 H new ATOM 0 HE2 TYR A 15 28.141 -19.251 -3.065 1.00 0.00 H new ATOM 0 HH TYR A 15 26.961 -20.798 -4.159 1.00 0.00 H new ATOM 221 N ARG A 16 27.635 -13.695 -2.408 1.00 0.00 N ATOM 222 CA ARG A 16 27.087 -13.819 -1.023 1.00 0.00 C ATOM 223 C ARG A 16 27.509 -12.614 -0.175 1.00 0.00 C ATOM 224 O ARG A 16 28.611 -12.117 -0.293 1.00 0.00 O ATOM 225 CB ARG A 16 27.703 -15.104 -0.466 1.00 0.00 C ATOM 226 CG ARG A 16 27.074 -16.324 -1.146 1.00 0.00 C ATOM 227 CD ARG A 16 25.615 -16.465 -0.706 1.00 0.00 C ATOM 228 NE ARG A 16 25.688 -17.001 0.682 1.00 0.00 N ATOM 229 CZ ARG A 16 25.634 -16.184 1.699 1.00 0.00 C ATOM 230 NH1 ARG A 16 24.621 -15.373 1.833 1.00 0.00 N ATOM 231 NH2 ARG A 16 26.593 -16.180 2.582 1.00 0.00 N ATOM 0 H ARG A 16 28.519 -13.191 -2.481 1.00 0.00 H new ATOM 0 HA ARG A 16 25.997 -13.850 -1.013 1.00 0.00 H new ATOM 0 HB2 ARG A 16 28.781 -15.101 -0.630 1.00 0.00 H new ATOM 0 HB3 ARG A 16 27.545 -15.156 0.611 1.00 0.00 H new ATOM 0 HG2 ARG A 16 27.128 -16.217 -2.229 1.00 0.00 H new ATOM 0 HG3 ARG A 16 27.631 -17.224 -0.886 1.00 0.00 H new ATOM 0 HD2 ARG A 16 25.099 -15.505 -0.733 1.00 0.00 H new ATOM 0 HD3 ARG A 16 25.067 -17.140 -1.363 1.00 0.00 H new ATOM 0 HE ARG A 16 25.780 -18.005 0.838 1.00 0.00 H new ATOM 0 HH11 ARG A 16 23.870 -15.377 1.143 1.00 0.00 H new ATOM 0 HH12 ARG A 16 24.580 -14.735 2.628 1.00 0.00 H new ATOM 0 HH21 ARG A 16 27.385 -16.815 2.478 1.00 0.00 H new ATOM 0 HH22 ARG A 16 26.552 -15.542 3.377 1.00 0.00 H new ATOM 245 N CYS A 17 26.643 -12.143 0.684 1.00 0.00 N ATOM 246 CA CYS A 17 26.999 -10.973 1.542 1.00 0.00 C ATOM 247 C CYS A 17 27.120 -11.408 3.007 1.00 0.00 C ATOM 248 O CYS A 17 26.485 -12.351 3.437 1.00 0.00 O ATOM 249 CB CYS A 17 25.839 -9.987 1.373 1.00 0.00 C ATOM 250 SG CYS A 17 25.832 -9.341 -0.318 1.00 0.00 S ATOM 0 H CYS A 17 25.705 -12.517 0.829 1.00 0.00 H new ATOM 0 HA CYS A 17 27.955 -10.532 1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.893 -10.483 1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.938 -9.168 2.085 1.00 0.00 H new ATOM 255 N ILE A 18 27.927 -10.730 3.776 1.00 0.00 N ATOM 256 CA ILE A 18 28.084 -11.111 5.213 1.00 0.00 C ATOM 257 C ILE A 18 27.200 -10.219 6.088 1.00 0.00 C ATOM 258 O ILE A 18 26.360 -9.490 5.602 1.00 0.00 O ATOM 259 CB ILE A 18 29.566 -10.888 5.546 1.00 0.00 C ATOM 260 CG1 ILE A 18 30.434 -11.246 4.335 1.00 0.00 C ATOM 261 CG2 ILE A 18 29.961 -11.777 6.728 1.00 0.00 C ATOM 262 CD1 ILE A 18 31.913 -11.107 4.707 1.00 0.00 C ATOM 0 H ILE A 18 28.484 -9.930 3.475 1.00 0.00 H new ATOM 0 HA ILE A 18 27.787 -12.144 5.394 1.00 0.00 H new ATOM 0 HB ILE A 18 29.720 -9.840 5.803 1.00 0.00 H new ATOM 0 HG12 ILE A 18 30.224 -12.266 4.012 1.00 0.00 H new ATOM 0 HG13 ILE A 18 30.196 -10.591 3.497 1.00 0.00 H new ATOM 0 HG21 ILE A 18 31.013 -11.620 6.966 1.00 0.00 H new ATOM 0 HG22 ILE A 18 29.351 -11.522 7.595 1.00 0.00 H new ATOM 0 HG23 ILE A 18 29.800 -12.823 6.466 1.00 0.00 H new ATOM 0 HD11 ILE A 18 32.530 -11.362 3.846 1.00 0.00 H new ATOM 0 HD12 ILE A 18 32.117 -10.080 5.009 1.00 0.00 H new ATOM 0 HD13 ILE A 18 32.146 -11.781 5.532 1.00 0.00 H new ATOM 274 N GLY A 19 27.386 -10.272 7.377 1.00 0.00 N ATOM 275 CA GLY A 19 26.558 -9.428 8.285 1.00 0.00 C ATOM 276 C GLY A 19 26.908 -7.955 8.064 1.00 0.00 C ATOM 277 O GLY A 19 26.042 -7.107 7.985 1.00 0.00 O ATOM 0 H GLY A 19 28.075 -10.863 7.842 1.00 0.00 H new ATOM 0 HA2 GLY A 19 25.499 -9.595 8.090 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.739 -9.705 9.324 1.00 0.00 H new ATOM 281 N LEU A 20 28.170 -7.647 7.958 1.00 0.00 N ATOM 282 CA LEU A 20 28.576 -6.231 7.737 1.00 0.00 C ATOM 283 C LEU A 20 27.875 -5.674 6.495 1.00 0.00 C ATOM 284 O LEU A 20 27.492 -4.523 6.449 1.00 0.00 O ATOM 285 CB LEU A 20 30.088 -6.285 7.515 1.00 0.00 C ATOM 286 CG LEU A 20 30.785 -6.713 8.809 1.00 0.00 C ATOM 287 CD1 LEU A 20 32.300 -6.691 8.598 1.00 0.00 C ATOM 288 CD2 LEU A 20 30.413 -5.751 9.938 1.00 0.00 C ATOM 0 H LEU A 20 28.939 -8.315 8.015 1.00 0.00 H new ATOM 0 HA LEU A 20 28.308 -5.586 8.574 1.00 0.00 H new ATOM 0 HB2 LEU A 20 30.323 -6.987 6.715 1.00 0.00 H new ATOM 0 HB3 LEU A 20 30.454 -5.308 7.200 1.00 0.00 H new ATOM 0 HG LEU A 20 30.467 -7.721 9.076 1.00 0.00 H new ATOM 0 HD11 LEU A 20 32.800 -6.995 9.518 1.00 0.00 H new ATOM 0 HD12 LEU A 20 32.566 -7.379 7.796 1.00 0.00 H new ATOM 0 HD13 LEU A 20 32.615 -5.683 8.330 1.00 0.00 H new ATOM 0 HD21 LEU A 20 30.911 -6.059 10.857 1.00 0.00 H new ATOM 0 HD22 LEU A 20 30.729 -4.742 9.675 1.00 0.00 H new ATOM 0 HD23 LEU A 20 29.333 -5.766 10.088 1.00 0.00 H new ATOM 300 N ARG A 21 27.707 -6.486 5.488 1.00 0.00 N ATOM 301 CA ARG A 21 27.032 -6.009 4.246 1.00 0.00 C ATOM 302 C ARG A 21 25.575 -6.475 4.223 1.00 0.00 C ATOM 303 O ARG A 21 25.289 -7.654 4.305 1.00 0.00 O ATOM 304 CB ARG A 21 27.816 -6.645 3.095 1.00 0.00 C ATOM 305 CG ARG A 21 29.304 -6.323 3.244 1.00 0.00 C ATOM 306 CD ARG A 21 29.530 -4.826 3.023 1.00 0.00 C ATOM 307 NE ARG A 21 31.011 -4.661 3.008 1.00 0.00 N ATOM 308 CZ ARG A 21 31.659 -4.484 4.128 1.00 0.00 C ATOM 309 NH1 ARG A 21 31.882 -3.276 4.570 1.00 0.00 N ATOM 310 NH2 ARG A 21 32.080 -5.514 4.807 1.00 0.00 N ATOM 0 H ARG A 21 28.008 -7.460 5.471 1.00 0.00 H new ATOM 0 HA ARG A 21 27.019 -4.921 4.177 1.00 0.00 H new ATOM 0 HB2 ARG A 21 27.666 -7.725 3.093 1.00 0.00 H new ATOM 0 HB3 ARG A 21 27.447 -6.270 2.140 1.00 0.00 H new ATOM 0 HG2 ARG A 21 29.651 -6.611 4.236 1.00 0.00 H new ATOM 0 HG3 ARG A 21 29.885 -6.899 2.524 1.00 0.00 H new ATOM 0 HD2 ARG A 21 29.086 -4.493 2.085 1.00 0.00 H new ATOM 0 HD3 ARG A 21 29.075 -4.236 3.818 1.00 0.00 H new ATOM 0 HE ARG A 21 31.518 -4.686 2.123 1.00 0.00 H new ATOM 0 HH11 ARG A 21 31.550 -2.470 4.041 1.00 0.00 H new ATOM 0 HH12 ARG A 21 32.388 -3.138 5.445 1.00 0.00 H new ATOM 0 HH21 ARG A 21 31.903 -6.458 4.464 1.00 0.00 H new ATOM 0 HH22 ARG A 21 32.586 -5.376 5.682 1.00 0.00 H new ATOM 324 N HIS A 22 24.651 -5.562 4.111 1.00 0.00 N ATOM 325 CA HIS A 22 23.214 -5.957 4.081 1.00 0.00 C ATOM 326 C HIS A 22 22.739 -6.104 2.634 1.00 0.00 C ATOM 327 O HIS A 22 23.150 -5.369 1.759 1.00 0.00 O ATOM 328 CB HIS A 22 22.475 -4.814 4.774 1.00 0.00 C ATOM 329 CG HIS A 22 22.882 -4.755 6.220 1.00 0.00 C ATOM 330 ND1 HIS A 22 24.014 -4.076 6.641 1.00 0.00 N ATOM 331 CD2 HIS A 22 22.317 -5.284 7.355 1.00 0.00 C ATOM 332 CE1 HIS A 22 24.096 -4.214 7.977 1.00 0.00 C ATOM 333 NE2 HIS A 22 23.086 -4.941 8.463 1.00 0.00 N ATOM 0 H HIS A 22 24.828 -4.560 4.039 1.00 0.00 H new ATOM 0 HA HIS A 22 23.037 -6.913 4.573 1.00 0.00 H new ATOM 0 HB2 HIS A 22 22.704 -3.868 4.282 1.00 0.00 H new ATOM 0 HB3 HIS A 22 21.398 -4.962 4.694 1.00 0.00 H new ATOM 0 HD2 HIS A 22 21.414 -5.876 7.383 1.00 0.00 H new ATOM 0 HE1 HIS A 22 24.883 -3.789 8.583 1.00 0.00 H new ATOM 0 HE2 HIS A 22 22.915 -5.191 9.437 1.00 0.00 H new ATOM 341 N LYS A 23 21.875 -7.046 2.375 1.00 0.00 N ATOM 342 CA LYS A 23 21.377 -7.236 0.985 1.00 0.00 C ATOM 343 C LYS A 23 19.961 -6.670 0.844 1.00 0.00 C ATOM 344 O LYS A 23 18.996 -7.281 1.256 1.00 0.00 O ATOM 345 CB LYS A 23 21.371 -8.748 0.773 1.00 0.00 C ATOM 346 CG LYS A 23 20.768 -9.066 -0.595 1.00 0.00 C ATOM 347 CD LYS A 23 20.317 -10.528 -0.622 1.00 0.00 C ATOM 348 CE LYS A 23 19.660 -10.836 -1.970 1.00 0.00 C ATOM 349 NZ LYS A 23 19.412 -12.305 -1.945 1.00 0.00 N ATOM 0 H LYS A 23 21.493 -7.692 3.066 1.00 0.00 H new ATOM 0 HA LYS A 23 21.997 -6.721 0.251 1.00 0.00 H new ATOM 0 HB2 LYS A 23 22.387 -9.139 0.835 1.00 0.00 H new ATOM 0 HB3 LYS A 23 20.794 -9.234 1.559 1.00 0.00 H new ATOM 0 HG2 LYS A 23 19.921 -8.409 -0.794 1.00 0.00 H new ATOM 0 HG3 LYS A 23 21.503 -8.886 -1.380 1.00 0.00 H new ATOM 0 HD2 LYS A 23 21.171 -11.186 -0.463 1.00 0.00 H new ATOM 0 HD3 LYS A 23 19.614 -10.718 0.189 1.00 0.00 H new ATOM 0 HE2 LYS A 23 18.731 -10.280 -2.093 1.00 0.00 H new ATOM 0 HE3 LYS A 23 20.310 -10.559 -2.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 19.853 -12.746 -2.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 19.822 -12.712 -1.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 18.388 -12.484 -1.960 1.00 0.00 H new ATOM 363 N ILE A 24 19.829 -5.509 0.264 1.00 0.00 N ATOM 364 CA ILE A 24 18.473 -4.913 0.099 1.00 0.00 C ATOM 365 C ILE A 24 17.672 -5.706 -0.937 1.00 0.00 C ATOM 366 O ILE A 24 16.458 -5.659 -0.968 1.00 0.00 O ATOM 367 CB ILE A 24 18.721 -3.489 -0.400 1.00 0.00 C ATOM 368 CG1 ILE A 24 19.446 -2.685 0.680 1.00 0.00 C ATOM 369 CG2 ILE A 24 17.382 -2.823 -0.720 1.00 0.00 C ATOM 370 CD1 ILE A 24 20.012 -1.403 0.064 1.00 0.00 C ATOM 0 H ILE A 24 20.599 -4.949 -0.102 1.00 0.00 H new ATOM 0 HA ILE A 24 17.902 -4.927 1.027 1.00 0.00 H new ATOM 0 HB ILE A 24 19.336 -3.522 -1.299 1.00 0.00 H new ATOM 0 HG12 ILE A 24 18.759 -2.440 1.490 1.00 0.00 H new ATOM 0 HG13 ILE A 24 20.250 -3.279 1.113 1.00 0.00 H new ATOM 0 HG21 ILE A 24 17.557 -1.808 -1.076 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.867 -3.395 -1.492 1.00 0.00 H new ATOM 0 HG23 ILE A 24 16.767 -2.791 0.179 1.00 0.00 H new ATOM 0 HD11 ILE A 24 20.529 -0.828 0.832 1.00 0.00 H new ATOM 0 HD12 ILE A 24 20.712 -1.660 -0.731 1.00 0.00 H new ATOM 0 HD13 ILE A 24 19.198 -0.807 -0.348 1.00 0.00 H new ATOM 382 N GLY A 25 18.344 -6.430 -1.789 1.00 0.00 N ATOM 383 CA GLY A 25 17.626 -7.222 -2.829 1.00 0.00 C ATOM 384 C GLY A 25 18.601 -8.178 -3.511 1.00 0.00 C ATOM 385 O GLY A 25 19.667 -8.466 -3.002 1.00 0.00 O ATOM 0 H GLY A 25 19.361 -6.508 -1.810 1.00 0.00 H new ATOM 0 HA2 GLY A 25 16.810 -7.783 -2.374 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.181 -6.554 -3.566 1.00 0.00 H new ATOM 389 N THR A 26 18.249 -8.666 -4.662 1.00 0.00 N ATOM 390 CA THR A 26 19.160 -9.598 -5.384 1.00 0.00 C ATOM 391 C THR A 26 19.556 -9.008 -6.743 1.00 0.00 C ATOM 392 O THR A 26 18.744 -8.879 -7.637 1.00 0.00 O ATOM 393 CB THR A 26 18.356 -10.887 -5.568 1.00 0.00 C ATOM 394 OG1 THR A 26 19.217 -11.913 -6.041 1.00 0.00 O ATOM 395 CG2 THR A 26 17.234 -10.655 -6.581 1.00 0.00 C ATOM 0 H THR A 26 17.370 -8.462 -5.137 1.00 0.00 H new ATOM 0 HA THR A 26 20.085 -9.775 -4.835 1.00 0.00 H new ATOM 0 HB THR A 26 17.922 -11.183 -4.613 1.00 0.00 H new ATOM 0 HG1 THR A 26 19.423 -11.757 -6.986 1.00 0.00 H new ATOM 0 HG21 THR A 26 16.664 -11.575 -6.709 1.00 0.00 H new ATOM 0 HG22 THR A 26 16.574 -9.867 -6.219 1.00 0.00 H new ATOM 0 HG23 THR A 26 17.663 -10.358 -7.538 1.00 0.00 H new ATOM 403 N CYS A 27 20.801 -8.651 -6.904 1.00 0.00 N ATOM 404 CA CYS A 27 21.249 -8.075 -8.204 1.00 0.00 C ATOM 405 C CYS A 27 20.983 -9.079 -9.327 1.00 0.00 C ATOM 406 O CYS A 27 20.602 -8.723 -10.424 1.00 0.00 O ATOM 407 CB CYS A 27 22.751 -7.839 -8.028 1.00 0.00 C ATOM 408 SG CYS A 27 23.359 -6.749 -9.338 1.00 0.00 S ATOM 0 H CYS A 27 21.527 -8.733 -6.192 1.00 0.00 H new ATOM 0 HA CYS A 27 20.725 -7.156 -8.466 1.00 0.00 H new ATOM 0 HB2 CYS A 27 22.946 -7.394 -7.052 1.00 0.00 H new ATOM 0 HB3 CYS A 27 23.283 -8.790 -8.057 1.00 0.00 H new ATOM 413 N GLY A 28 21.172 -10.336 -9.044 1.00 0.00 N ATOM 414 CA GLY A 28 20.929 -11.389 -10.066 1.00 0.00 C ATOM 415 C GLY A 28 20.864 -12.743 -9.359 1.00 0.00 C ATOM 416 O GLY A 28 20.553 -12.822 -8.187 1.00 0.00 O ATOM 0 H GLY A 28 21.488 -10.682 -8.138 1.00 0.00 H new ATOM 0 HA2 GLY A 28 19.998 -11.194 -10.597 1.00 0.00 H new ATOM 0 HA3 GLY A 28 21.726 -11.387 -10.809 1.00 0.00 H new ATOM 420 N SER A 29 21.157 -13.810 -10.049 1.00 0.00 N ATOM 421 CA SER A 29 21.110 -15.143 -9.387 1.00 0.00 C ATOM 422 C SER A 29 22.476 -15.481 -8.784 1.00 0.00 C ATOM 423 O SER A 29 22.554 -15.945 -7.664 1.00 0.00 O ATOM 424 CB SER A 29 20.735 -16.137 -10.490 1.00 0.00 C ATOM 425 OG SER A 29 19.319 -16.239 -10.584 1.00 0.00 O ATOM 0 H SER A 29 21.425 -13.818 -11.033 1.00 0.00 H new ATOM 0 HA SER A 29 20.390 -15.170 -8.569 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.150 -15.810 -11.444 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.166 -17.115 -10.274 1.00 0.00 H new ATOM 0 HG SER A 29 19.083 -16.874 -11.292 1.00 0.00 H new ATOM 431 N PRO A 30 23.517 -15.226 -9.536 1.00 0.00 N ATOM 432 CA PRO A 30 24.876 -15.499 -9.040 1.00 0.00 C ATOM 433 C PRO A 30 25.354 -14.337 -8.168 1.00 0.00 C ATOM 434 O PRO A 30 26.515 -14.244 -7.822 1.00 0.00 O ATOM 435 CB PRO A 30 25.710 -15.599 -10.311 1.00 0.00 C ATOM 436 CG PRO A 30 24.970 -14.797 -11.339 1.00 0.00 C ATOM 437 CD PRO A 30 23.530 -14.675 -10.895 1.00 0.00 C ATOM 0 HA PRO A 30 24.940 -16.397 -8.426 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.714 -15.205 -10.154 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.821 -16.636 -10.627 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.420 -13.810 -11.447 1.00 0.00 H new ATOM 0 HG3 PRO A 30 25.028 -15.282 -12.313 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.198 -13.637 -10.906 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.863 -15.230 -11.555 1.00 0.00 H new ATOM 445 N PHE A 31 24.465 -13.447 -7.806 1.00 0.00 N ATOM 446 CA PHE A 31 24.877 -12.294 -6.956 1.00 0.00 C ATOM 447 C PHE A 31 23.681 -11.752 -6.168 1.00 0.00 C ATOM 448 O PHE A 31 22.554 -12.166 -6.356 1.00 0.00 O ATOM 449 CB PHE A 31 25.380 -11.222 -7.928 1.00 0.00 C ATOM 450 CG PHE A 31 26.544 -11.748 -8.734 1.00 0.00 C ATOM 451 CD1 PHE A 31 27.802 -11.887 -8.138 1.00 0.00 C ATOM 452 CD2 PHE A 31 26.366 -12.084 -10.081 1.00 0.00 C ATOM 453 CE1 PHE A 31 28.883 -12.364 -8.888 1.00 0.00 C ATOM 454 CE2 PHE A 31 27.447 -12.561 -10.832 1.00 0.00 C ATOM 455 CZ PHE A 31 28.706 -12.701 -10.236 1.00 0.00 C ATOM 0 H PHE A 31 23.478 -13.470 -8.061 1.00 0.00 H new ATOM 0 HA PHE A 31 25.639 -12.587 -6.234 1.00 0.00 H new ATOM 0 HB2 PHE A 31 24.573 -10.920 -8.596 1.00 0.00 H new ATOM 0 HB3 PHE A 31 25.684 -10.334 -7.374 1.00 0.00 H new ATOM 0 HD1 PHE A 31 27.939 -11.626 -7.099 1.00 0.00 H new ATOM 0 HD2 PHE A 31 25.395 -11.975 -10.541 1.00 0.00 H new ATOM 0 HE1 PHE A 31 29.854 -12.472 -8.427 1.00 0.00 H new ATOM 0 HE2 PHE A 31 27.310 -12.821 -11.871 1.00 0.00 H new ATOM 0 HZ PHE A 31 29.540 -13.069 -10.815 1.00 0.00 H new ATOM 465 N LYS A 32 23.929 -10.815 -5.295 1.00 0.00 N ATOM 466 CA LYS A 32 22.829 -10.210 -4.491 1.00 0.00 C ATOM 467 C LYS A 32 23.022 -8.691 -4.428 1.00 0.00 C ATOM 468 O LYS A 32 24.109 -8.188 -4.637 1.00 0.00 O ATOM 469 CB LYS A 32 22.961 -10.822 -3.095 1.00 0.00 C ATOM 470 CG LYS A 32 22.774 -12.338 -3.177 1.00 0.00 C ATOM 471 CD LYS A 32 23.055 -12.958 -1.804 1.00 0.00 C ATOM 472 CE LYS A 32 22.964 -14.483 -1.898 1.00 0.00 C ATOM 473 NZ LYS A 32 21.542 -14.763 -2.243 1.00 0.00 N ATOM 0 H LYS A 32 24.857 -10.438 -5.102 1.00 0.00 H new ATOM 0 HA LYS A 32 21.845 -10.402 -4.920 1.00 0.00 H new ATOM 0 HB2 LYS A 32 23.940 -10.589 -2.676 1.00 0.00 H new ATOM 0 HB3 LYS A 32 22.217 -10.390 -2.426 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.758 -12.574 -3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.447 -12.759 -3.924 1.00 0.00 H new ATOM 0 HD2 LYS A 32 24.046 -12.664 -1.457 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.338 -12.586 -1.072 1.00 0.00 H new ATOM 0 HE2 LYS A 32 23.639 -14.873 -2.660 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.242 -14.954 -0.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 21.346 -15.776 -2.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 20.919 -14.205 -1.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 21.368 -14.504 -3.235 1.00 0.00 H new ATOM 487 N CYS A 33 21.985 -7.955 -4.140 1.00 0.00 N ATOM 488 CA CYS A 33 22.125 -6.470 -4.065 1.00 0.00 C ATOM 489 C CYS A 33 22.772 -6.067 -2.740 1.00 0.00 C ATOM 490 O CYS A 33 22.148 -6.107 -1.699 1.00 0.00 O ATOM 491 CB CYS A 33 20.699 -5.928 -4.142 1.00 0.00 C ATOM 492 SG CYS A 33 20.048 -6.155 -5.812 1.00 0.00 S ATOM 0 H CYS A 33 21.049 -8.314 -3.954 1.00 0.00 H new ATOM 0 HA CYS A 33 22.755 -6.078 -4.864 1.00 0.00 H new ATOM 0 HB2 CYS A 33 20.065 -6.444 -3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 33 20.687 -4.871 -3.878 1.00 0.00 H new ATOM 497 N CYS A 34 24.016 -5.677 -2.766 1.00 0.00 N ATOM 498 CA CYS A 34 24.690 -5.272 -1.499 1.00 0.00 C ATOM 499 C CYS A 34 25.500 -3.991 -1.715 1.00 0.00 C ATOM 500 O CYS A 34 26.162 -3.825 -2.720 1.00 0.00 O ATOM 501 CB CYS A 34 25.613 -6.440 -1.152 1.00 0.00 C ATOM 502 SG CYS A 34 24.690 -7.678 -0.207 1.00 0.00 S ATOM 0 H CYS A 34 24.593 -5.621 -3.605 1.00 0.00 H new ATOM 0 HA CYS A 34 23.978 -5.064 -0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.012 -6.886 -2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.465 -6.085 -0.572 1.00 0.00 H new ATOM 507 N LYS A 35 25.453 -3.085 -0.778 1.00 0.00 N ATOM 508 CA LYS A 35 26.221 -1.815 -0.927 1.00 0.00 C ATOM 509 C LYS A 35 27.656 -2.005 -0.432 1.00 0.00 C ATOM 510 O LYS A 35 27.840 -2.080 0.773 1.00 0.00 O ATOM 511 CB LYS A 35 25.481 -0.801 -0.056 1.00 0.00 C ATOM 512 CG LYS A 35 24.029 -0.688 -0.524 1.00 0.00 C ATOM 513 CD LYS A 35 23.985 -0.017 -1.898 1.00 0.00 C ATOM 514 CE LYS A 35 24.340 1.464 -1.754 1.00 0.00 C ATOM 515 NZ LYS A 35 24.344 1.993 -3.147 1.00 0.00 N ATOM 516 OXT LYS A 35 28.546 -2.074 -1.263 1.00 0.00 O ATOM 0 H LYS A 35 24.916 -3.168 0.085 1.00 0.00 H new ATOM 0 HA LYS A 35 26.285 -1.489 -1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 35 25.514 -1.110 0.989 1.00 0.00 H new ATOM 0 HB3 LYS A 35 25.970 0.171 -0.116 1.00 0.00 H new ATOM 0 HG2 LYS A 35 23.575 -1.678 -0.576 1.00 0.00 H new ATOM 0 HG3 LYS A 35 23.449 -0.108 0.194 1.00 0.00 H new ATOM 0 HD2 LYS A 35 24.685 -0.506 -2.576 1.00 0.00 H new ATOM 0 HD3 LYS A 35 22.992 -0.123 -2.335 1.00 0.00 H new ATOM 0 HE2 LYS A 35 23.611 1.987 -1.135 1.00 0.00 H new ATOM 0 HE3 LYS A 35 25.313 1.593 -1.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 24.023 2.982 -3.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 25.308 1.943 -3.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 23.704 1.424 -3.736 1.00 0.00 H new