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 Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -3.12! C(o=-3.1!,f=-3.3!) USER MOD Single : A 23 LYS NZ :NH3+ 176:sc= -1.23 (180deg=-1.23) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -160:sc= -0.0271 (180deg=-0.534) USER MOD Single : A 35 LYS NZ :NH3+ -152:sc= -0.15 (180deg=-1.22!) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 6 19.624 -3.328 -8.744 1.00 0.00 N ATOM 74 CA CYS A 6 20.585 -2.858 -7.704 1.00 0.00 C ATOM 75 C CYS A 6 21.706 -2.034 -8.345 1.00 0.00 C ATOM 76 O CYS A 6 22.130 -1.028 -7.810 1.00 0.00 O ATOM 77 CB CYS A 6 21.146 -4.135 -7.077 1.00 0.00 C ATOM 78 SG CYS A 6 22.215 -3.701 -5.683 1.00 0.00 S ATOM 0 HA CYS A 6 20.108 -2.216 -6.964 1.00 0.00 H new ATOM 0 HB2 CYS A 6 20.331 -4.776 -6.739 1.00 0.00 H new ATOM 0 HB3 CYS A 6 21.709 -4.701 -7.819 1.00 0.00 H new ATOM 83 N ILE A 7 22.188 -2.447 -9.484 1.00 0.00 N ATOM 84 CA ILE A 7 23.281 -1.675 -10.149 1.00 0.00 C ATOM 85 C ILE A 7 22.780 -0.280 -10.521 1.00 0.00 C ATOM 86 O ILE A 7 23.527 0.679 -10.527 1.00 0.00 O ATOM 87 CB ILE A 7 23.630 -2.459 -11.415 1.00 0.00 C ATOM 88 CG1 ILE A 7 23.673 -3.954 -11.104 1.00 0.00 C ATOM 89 CG2 ILE A 7 24.996 -2.008 -11.933 1.00 0.00 C ATOM 90 CD1 ILE A 7 22.438 -4.624 -11.708 1.00 0.00 C ATOM 0 H ILE A 7 21.876 -3.280 -9.983 1.00 0.00 H new ATOM 0 HA ILE A 7 24.146 -1.554 -9.497 1.00 0.00 H new ATOM 0 HB ILE A 7 22.870 -2.272 -12.174 1.00 0.00 H new ATOM 0 HG12 ILE A 7 24.580 -4.398 -11.514 1.00 0.00 H new ATOM 0 HG13 ILE A 7 23.699 -4.114 -10.026 1.00 0.00 H new ATOM 0 HG21 ILE A 7 25.245 -2.566 -12.835 1.00 0.00 H new ATOM 0 HG22 ILE A 7 24.965 -0.943 -12.162 1.00 0.00 H new ATOM 0 HG23 ILE A 7 25.753 -2.193 -11.171 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.461 -5.692 -11.491 1.00 0.00 H new ATOM 0 HD12 ILE A 7 21.538 -4.185 -11.277 1.00 0.00 H new ATOM 0 HD13 ILE A 7 22.434 -4.473 -12.788 1.00 0.00 H new ATOM 102 N ARG A 8 21.521 -0.162 -10.840 1.00 0.00 N ATOM 103 CA ARG A 8 20.971 1.168 -11.221 1.00 0.00 C ATOM 104 C ARG A 8 21.230 2.188 -10.111 1.00 0.00 C ATOM 105 O ARG A 8 21.502 3.344 -10.366 1.00 0.00 O ATOM 106 CB ARG A 8 19.471 0.937 -11.401 1.00 0.00 C ATOM 107 CG ARG A 8 18.797 2.253 -11.791 1.00 0.00 C ATOM 108 CD ARG A 8 19.249 2.660 -13.196 1.00 0.00 C ATOM 109 NE ARG A 8 18.373 3.808 -13.563 1.00 0.00 N ATOM 110 CZ ARG A 8 18.211 4.128 -14.819 1.00 0.00 C ATOM 111 NH1 ARG A 8 19.088 3.748 -15.707 1.00 0.00 N ATOM 112 NH2 ARG A 8 17.170 4.828 -15.184 1.00 0.00 N ATOM 0 H ARG A 8 20.849 -0.930 -10.853 1.00 0.00 H new ATOM 0 HA ARG A 8 21.434 1.563 -12.125 1.00 0.00 H new ATOM 0 HB2 ARG A 8 19.298 0.185 -12.171 1.00 0.00 H new ATOM 0 HB3 ARG A 8 19.038 0.554 -10.477 1.00 0.00 H new ATOM 0 HG2 ARG A 8 17.713 2.141 -11.764 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.055 3.033 -11.074 1.00 0.00 H new ATOM 0 HD2 ARG A 8 20.301 2.947 -13.205 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.137 1.836 -13.901 1.00 0.00 H new ATOM 0 HE ARG A 8 17.901 4.343 -12.835 1.00 0.00 H new ATOM 0 HH11 ARG A 8 19.900 3.201 -15.420 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.962 3.998 -16.688 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.485 5.124 -14.489 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.042 5.079 -16.164 1.00 0.00 H new ATOM 126 N ASN A 9 21.146 1.767 -8.880 1.00 0.00 N ATOM 127 CA ASN A 9 21.384 2.710 -7.749 1.00 0.00 C ATOM 128 C ASN A 9 22.884 2.953 -7.567 1.00 0.00 C ATOM 129 O ASN A 9 23.296 3.822 -6.823 1.00 0.00 O ATOM 130 CB ASN A 9 20.801 2.008 -6.523 1.00 0.00 C ATOM 131 CG ASN A 9 19.291 1.840 -6.705 1.00 0.00 C ATOM 132 OD1 ASN A 9 18.780 0.738 -6.652 1.00 0.00 O ATOM 133 ND2 ASN A 9 18.550 2.892 -6.920 1.00 0.00 N ATOM 0 H ASN A 9 20.923 0.810 -8.607 1.00 0.00 H new ATOM 0 HA ASN A 9 20.925 3.684 -7.919 1.00 0.00 H new ATOM 0 HB2 ASN A 9 21.273 1.035 -6.389 1.00 0.00 H new ATOM 0 HB3 ASN A 9 21.008 2.589 -5.624 1.00 0.00 H new ATOM 0 HD21 ASN A 9 17.543 2.790 -7.043 1.00 0.00 H new ATOM 0 HD22 ASN A 9 18.978 3.817 -6.965 1.00 0.00 H new ATOM 140 N GLY A 10 23.706 2.196 -8.242 1.00 0.00 N ATOM 141 CA GLY A 10 25.177 2.389 -8.106 1.00 0.00 C ATOM 142 C GLY A 10 25.714 1.475 -7.003 1.00 0.00 C ATOM 143 O GLY A 10 26.871 1.541 -6.638 1.00 0.00 O ATOM 0 H GLY A 10 23.422 1.453 -8.881 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.672 2.165 -9.051 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.397 3.430 -7.869 1.00 0.00 H new ATOM 147 N GLY A 11 24.886 0.619 -6.469 1.00 0.00 N ATOM 148 CA GLY A 11 25.356 -0.296 -5.392 1.00 0.00 C ATOM 149 C GLY A 11 26.231 -1.389 -6.007 1.00 0.00 C ATOM 150 O GLY A 11 26.565 -1.346 -7.174 1.00 0.00 O ATOM 0 H GLY A 11 23.906 0.514 -6.732 1.00 0.00 H new ATOM 0 HA2 GLY A 11 25.921 0.262 -4.645 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.504 -0.742 -4.879 1.00 0.00 H new ATOM 154 N ILE A 12 26.605 -2.370 -5.232 1.00 0.00 N ATOM 155 CA ILE A 12 27.457 -3.461 -5.784 1.00 0.00 C ATOM 156 C ILE A 12 26.770 -4.811 -5.598 1.00 0.00 C ATOM 157 O ILE A 12 25.782 -4.925 -4.901 1.00 0.00 O ATOM 158 CB ILE A 12 28.753 -3.411 -4.976 1.00 0.00 C ATOM 159 CG1 ILE A 12 29.320 -1.991 -4.999 1.00 0.00 C ATOM 160 CG2 ILE A 12 29.768 -4.378 -5.589 1.00 0.00 C ATOM 161 CD1 ILE A 12 30.443 -1.881 -3.966 1.00 0.00 C ATOM 0 H ILE A 12 26.359 -2.463 -4.246 1.00 0.00 H new ATOM 0 HA ILE A 12 27.639 -3.336 -6.851 1.00 0.00 H new ATOM 0 HB ILE A 12 28.550 -3.699 -3.945 1.00 0.00 H new ATOM 0 HG12 ILE A 12 29.700 -1.754 -5.993 1.00 0.00 H new ATOM 0 HG13 ILE A 12 28.534 -1.269 -4.778 1.00 0.00 H new ATOM 0 HG21 ILE A 12 30.694 -4.345 -5.015 1.00 0.00 H new ATOM 0 HG22 ILE A 12 29.364 -5.390 -5.569 1.00 0.00 H new ATOM 0 HG23 ILE A 12 29.970 -4.088 -6.620 1.00 0.00 H new ATOM 0 HD11 ILE A 12 30.851 -0.870 -3.978 1.00 0.00 H new ATOM 0 HD12 ILE A 12 30.048 -2.101 -2.974 1.00 0.00 H new ATOM 0 HD13 ILE A 12 31.232 -2.593 -4.209 1.00 0.00 H new ATOM 173 N CYS A 13 27.286 -5.837 -6.215 1.00 0.00 N ATOM 174 CA CYS A 13 26.658 -7.177 -6.064 1.00 0.00 C ATOM 175 C CYS A 13 27.732 -8.235 -5.813 1.00 0.00 C ATOM 176 O CYS A 13 28.879 -8.076 -6.180 1.00 0.00 O ATOM 177 CB CYS A 13 25.935 -7.458 -7.386 1.00 0.00 C ATOM 178 SG CYS A 13 25.163 -5.943 -8.021 1.00 0.00 S ATOM 0 H CYS A 13 28.111 -5.806 -6.814 1.00 0.00 H new ATOM 0 HA CYS A 13 25.969 -7.204 -5.220 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.642 -7.848 -8.118 1.00 0.00 H new ATOM 0 HB3 CYS A 13 25.175 -8.225 -7.236 1.00 0.00 H new ATOM 183 N GLN A 14 27.362 -9.313 -5.187 1.00 0.00 N ATOM 184 CA GLN A 14 28.345 -10.395 -4.899 1.00 0.00 C ATOM 185 C GLN A 14 27.625 -11.741 -4.798 1.00 0.00 C ATOM 186 O GLN A 14 26.443 -11.803 -4.519 1.00 0.00 O ATOM 187 CB GLN A 14 28.958 -10.017 -3.552 1.00 0.00 C ATOM 188 CG GLN A 14 30.254 -9.237 -3.775 1.00 0.00 C ATOM 189 CD GLN A 14 30.869 -8.879 -2.420 1.00 0.00 C ATOM 190 OE1 GLN A 14 30.188 -8.875 -1.414 1.00 0.00 O ATOM 191 NE2 GLN A 14 32.137 -8.574 -2.351 1.00 0.00 N ATOM 0 H GLN A 14 26.413 -9.495 -4.859 1.00 0.00 H new ATOM 0 HA GLN A 14 29.099 -10.492 -5.680 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.254 -9.415 -2.978 1.00 0.00 H new ATOM 0 HB3 GLN A 14 29.159 -10.915 -2.968 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.955 -9.833 -4.359 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.053 -8.331 -4.347 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.709 -8.577 -3.196 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.555 -8.333 -1.453 1.00 0.00 H new ATOM 200 N TYR A 15 28.324 -12.821 -5.019 1.00 0.00 N ATOM 201 CA TYR A 15 27.673 -14.159 -4.931 1.00 0.00 C ATOM 202 C TYR A 15 26.950 -14.303 -3.590 1.00 0.00 C ATOM 203 O TYR A 15 25.905 -14.918 -3.498 1.00 0.00 O ATOM 204 CB TYR A 15 28.817 -15.169 -5.038 1.00 0.00 C ATOM 205 CG TYR A 15 29.513 -15.005 -6.369 1.00 0.00 C ATOM 206 CD1 TYR A 15 28.884 -15.434 -7.544 1.00 0.00 C ATOM 207 CD2 TYR A 15 30.787 -14.429 -6.426 1.00 0.00 C ATOM 208 CE1 TYR A 15 29.531 -15.285 -8.777 1.00 0.00 C ATOM 209 CE2 TYR A 15 31.433 -14.281 -7.659 1.00 0.00 C ATOM 210 CZ TYR A 15 30.805 -14.709 -8.835 1.00 0.00 C ATOM 211 OH TYR A 15 31.443 -14.564 -10.049 1.00 0.00 O ATOM 0 H TYR A 15 29.316 -12.835 -5.256 1.00 0.00 H new ATOM 0 HA TYR A 15 26.928 -14.309 -5.713 1.00 0.00 H new ATOM 0 HB2 TYR A 15 29.526 -15.018 -4.224 1.00 0.00 H new ATOM 0 HB3 TYR A 15 28.431 -16.184 -4.941 1.00 0.00 H new ATOM 0 HD1 TYR A 15 27.901 -15.879 -7.500 1.00 0.00 H new ATOM 0 HD2 TYR A 15 31.272 -14.099 -5.519 1.00 0.00 H new ATOM 0 HE1 TYR A 15 29.046 -15.615 -9.684 1.00 0.00 H new ATOM 0 HE2 TYR A 15 32.416 -13.836 -7.703 1.00 0.00 H new ATOM 0 HH TYR A 15 32.318 -14.145 -9.911 1.00 0.00 H new ATOM 221 N ARG A 16 27.497 -13.734 -2.552 1.00 0.00 N ATOM 222 CA ARG A 16 26.841 -13.830 -1.215 1.00 0.00 C ATOM 223 C ARG A 16 27.202 -12.610 -0.363 1.00 0.00 C ATOM 224 O ARG A 16 28.112 -11.869 -0.677 1.00 0.00 O ATOM 225 CB ARG A 16 27.399 -15.106 -0.584 1.00 0.00 C ATOM 226 CG ARG A 16 26.558 -15.480 0.639 1.00 0.00 C ATOM 227 CD ARG A 16 25.123 -15.778 0.200 1.00 0.00 C ATOM 228 NE ARG A 16 24.427 -16.208 1.443 1.00 0.00 N ATOM 229 CZ ARG A 16 23.125 -16.156 1.515 1.00 0.00 C ATOM 230 NH1 ARG A 16 22.484 -15.131 1.023 1.00 0.00 N ATOM 231 NH2 ARG A 16 22.464 -17.128 2.080 1.00 0.00 N ATOM 0 H ARG A 16 28.370 -13.206 -2.570 1.00 0.00 H new ATOM 0 HA ARG A 16 25.754 -13.858 -1.292 1.00 0.00 H new ATOM 0 HB2 ARG A 16 27.386 -15.919 -1.310 1.00 0.00 H new ATOM 0 HB3 ARG A 16 28.438 -14.956 -0.292 1.00 0.00 H new ATOM 0 HG2 ARG A 16 26.986 -16.351 1.135 1.00 0.00 H new ATOM 0 HG3 ARG A 16 26.566 -14.665 1.362 1.00 0.00 H new ATOM 0 HD2 ARG A 16 24.651 -14.896 -0.233 1.00 0.00 H new ATOM 0 HD3 ARG A 16 25.096 -16.560 -0.559 1.00 0.00 H new ATOM 0 HE ARG A 16 24.968 -16.544 2.240 1.00 0.00 H new ATOM 0 HH11 ARG A 16 23.001 -14.370 0.582 1.00 0.00 H new ATOM 0 HH12 ARG A 16 21.466 -15.091 1.080 1.00 0.00 H new ATOM 0 HH21 ARG A 16 22.965 -17.929 2.466 1.00 0.00 H new ATOM 0 HH22 ARG A 16 21.446 -17.087 2.136 1.00 0.00 H new ATOM 245 N CYS A 17 26.495 -12.395 0.713 1.00 0.00 N ATOM 246 CA CYS A 17 26.800 -11.222 1.583 1.00 0.00 C ATOM 247 C CYS A 17 26.720 -11.625 3.058 1.00 0.00 C ATOM 248 O CYS A 17 25.742 -12.191 3.504 1.00 0.00 O ATOM 249 CB CYS A 17 25.724 -10.188 1.248 1.00 0.00 C ATOM 250 SG CYS A 17 26.160 -9.338 -0.291 1.00 0.00 S ATOM 0 H CYS A 17 25.720 -12.979 1.027 1.00 0.00 H new ATOM 0 HA CYS A 17 27.804 -10.832 1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.755 -10.677 1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.632 -9.467 2.060 1.00 0.00 H new ATOM 255 N ILE A 18 27.741 -11.337 3.817 1.00 0.00 N ATOM 256 CA ILE A 18 27.722 -11.704 5.263 1.00 0.00 C ATOM 257 C ILE A 18 28.392 -10.607 6.095 1.00 0.00 C ATOM 258 O ILE A 18 29.048 -9.729 5.570 1.00 0.00 O ATOM 259 CB ILE A 18 28.522 -13.003 5.351 1.00 0.00 C ATOM 260 CG1 ILE A 18 29.958 -12.748 4.890 1.00 0.00 C ATOM 261 CG2 ILE A 18 27.879 -14.060 4.451 1.00 0.00 C ATOM 262 CD1 ILE A 18 30.818 -13.978 5.188 1.00 0.00 C ATOM 0 H ILE A 18 28.587 -10.864 3.500 1.00 0.00 H new ATOM 0 HA ILE A 18 26.708 -11.821 5.646 1.00 0.00 H new ATOM 0 HB ILE A 18 28.527 -13.358 6.382 1.00 0.00 H new ATOM 0 HG12 ILE A 18 29.975 -12.530 3.822 1.00 0.00 H new ATOM 0 HG13 ILE A 18 30.365 -11.875 5.400 1.00 0.00 H new ATOM 0 HG21 ILE A 18 28.449 -14.987 4.513 1.00 0.00 H new ATOM 0 HG22 ILE A 18 26.855 -14.241 4.777 1.00 0.00 H new ATOM 0 HG23 ILE A 18 27.874 -13.706 3.420 1.00 0.00 H new ATOM 0 HD11 ILE A 18 31.841 -13.795 4.859 1.00 0.00 H new ATOM 0 HD12 ILE A 18 30.811 -14.176 6.260 1.00 0.00 H new ATOM 0 HD13 ILE A 18 30.415 -14.841 4.658 1.00 0.00 H new ATOM 274 N GLY A 19 28.235 -10.652 7.390 1.00 0.00 N ATOM 275 CA GLY A 19 28.866 -9.613 8.252 1.00 0.00 C ATOM 276 C GLY A 19 27.937 -8.402 8.362 1.00 0.00 C ATOM 277 O GLY A 19 26.730 -8.525 8.283 1.00 0.00 O ATOM 0 H GLY A 19 27.698 -11.362 7.888 1.00 0.00 H new ATOM 0 HA2 GLY A 19 29.067 -10.021 9.243 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.825 -9.311 7.831 1.00 0.00 H new ATOM 281 N LEU A 20 28.490 -7.234 8.540 1.00 0.00 N ATOM 282 CA LEU A 20 27.638 -6.015 8.651 1.00 0.00 C ATOM 283 C LEU A 20 26.961 -5.726 7.310 1.00 0.00 C ATOM 284 O LEU A 20 25.977 -5.019 7.237 1.00 0.00 O ATOM 285 CB LEU A 20 28.605 -4.887 9.015 1.00 0.00 C ATOM 286 CG LEU A 20 28.912 -4.939 10.514 1.00 0.00 C ATOM 287 CD1 LEU A 20 27.607 -4.842 11.305 1.00 0.00 C ATOM 288 CD2 LEU A 20 29.615 -6.258 10.844 1.00 0.00 C ATOM 0 H LEU A 20 29.494 -7.070 8.613 1.00 0.00 H new ATOM 0 HA LEU A 20 26.847 -6.128 9.392 1.00 0.00 H new ATOM 0 HB2 LEU A 20 29.526 -4.985 8.441 1.00 0.00 H new ATOM 0 HB3 LEU A 20 28.169 -3.922 8.756 1.00 0.00 H new ATOM 0 HG LEU A 20 29.561 -4.105 10.783 1.00 0.00 H new ATOM 0 HD11 LEU A 20 27.825 -4.879 12.372 1.00 0.00 H new ATOM 0 HD12 LEU A 20 27.107 -3.902 11.069 1.00 0.00 H new ATOM 0 HD13 LEU A 20 26.957 -5.675 11.038 1.00 0.00 H new ATOM 0 HD21 LEU A 20 29.834 -6.296 11.911 1.00 0.00 H new ATOM 0 HD22 LEU A 20 28.967 -7.093 10.576 1.00 0.00 H new ATOM 0 HD23 LEU A 20 30.545 -6.326 10.280 1.00 0.00 H new ATOM 300 N ARG A 21 27.489 -6.267 6.246 1.00 0.00 N ATOM 301 CA ARG A 21 26.884 -6.023 4.906 1.00 0.00 C ATOM 302 C ARG A 21 25.401 -6.403 4.915 1.00 0.00 C ATOM 303 O ARG A 21 24.998 -7.365 5.538 1.00 0.00 O ATOM 304 CB ARG A 21 27.663 -6.926 3.950 1.00 0.00 C ATOM 305 CG ARG A 21 29.131 -6.496 3.929 1.00 0.00 C ATOM 306 CD ARG A 21 29.871 -7.254 2.825 1.00 0.00 C ATOM 307 NE ARG A 21 31.247 -6.682 2.827 1.00 0.00 N ATOM 308 CZ ARG A 21 32.209 -7.293 2.193 1.00 0.00 C ATOM 309 NH1 ARG A 21 32.454 -8.552 2.437 1.00 0.00 N ATOM 310 NH2 ARG A 21 32.926 -6.646 1.317 1.00 0.00 N ATOM 0 H ARG A 21 28.313 -6.868 6.247 1.00 0.00 H new ATOM 0 HA ARG A 21 26.940 -4.974 4.614 1.00 0.00 H new ATOM 0 HB2 ARG A 21 27.582 -7.966 4.267 1.00 0.00 H new ATOM 0 HB3 ARG A 21 27.240 -6.864 2.947 1.00 0.00 H new ATOM 0 HG2 ARG A 21 29.204 -5.422 3.758 1.00 0.00 H new ATOM 0 HG3 ARG A 21 29.593 -6.697 4.895 1.00 0.00 H new ATOM 0 HD2 ARG A 21 29.888 -8.326 3.024 1.00 0.00 H new ATOM 0 HD3 ARG A 21 29.387 -7.117 1.858 1.00 0.00 H new ATOM 0 HE ARG A 21 31.437 -5.812 3.325 1.00 0.00 H new ATOM 0 HH11 ARG A 21 31.893 -9.057 3.123 1.00 0.00 H new ATOM 0 HH12 ARG A 21 33.206 -9.031 1.941 1.00 0.00 H new ATOM 0 HH21 ARG A 21 32.734 -5.662 1.128 1.00 0.00 H new ATOM 0 HH22 ARG A 21 33.678 -7.124 0.821 1.00 0.00 H new ATOM 324 N HIS A 22 24.588 -5.651 4.224 1.00 0.00 N ATOM 325 CA HIS A 22 23.131 -5.963 4.185 1.00 0.00 C ATOM 326 C HIS A 22 22.647 -6.026 2.733 1.00 0.00 C ATOM 327 O HIS A 22 23.289 -5.520 1.832 1.00 0.00 O ATOM 328 CB HIS A 22 22.457 -4.806 4.925 1.00 0.00 C ATOM 329 CG HIS A 22 22.905 -4.798 6.362 1.00 0.00 C ATOM 330 ND1 HIS A 22 22.601 -5.830 7.236 1.00 0.00 N ATOM 331 CD2 HIS A 22 23.630 -3.889 7.092 1.00 0.00 C ATOM 332 CE1 HIS A 22 23.136 -5.518 8.431 1.00 0.00 C ATOM 333 NE2 HIS A 22 23.775 -4.346 8.398 1.00 0.00 N ATOM 0 H HIS A 22 24.870 -4.833 3.684 1.00 0.00 H new ATOM 0 HA HIS A 22 22.901 -6.926 4.641 1.00 0.00 H new ATOM 0 HB2 HIS A 22 22.711 -3.859 4.449 1.00 0.00 H new ATOM 0 HB3 HIS A 22 21.373 -4.909 4.872 1.00 0.00 H new ATOM 0 HD2 HIS A 22 24.027 -2.960 6.710 1.00 0.00 H new ATOM 0 HE1 HIS A 22 23.058 -6.140 9.310 1.00 0.00 H new ATOM 0 HE2 HIS A 22 24.264 -3.885 9.165 1.00 0.00 H new ATOM 341 N LYS A 23 21.523 -6.645 2.497 1.00 0.00 N ATOM 342 CA LYS A 23 21.004 -6.741 1.101 1.00 0.00 C ATOM 343 C LYS A 23 19.601 -6.131 1.012 1.00 0.00 C ATOM 344 O LYS A 23 18.709 -6.492 1.753 1.00 0.00 O ATOM 345 CB LYS A 23 20.956 -8.240 0.805 1.00 0.00 C ATOM 346 CG LYS A 23 20.581 -8.462 -0.661 1.00 0.00 C ATOM 347 CD LYS A 23 19.984 -9.862 -0.829 1.00 0.00 C ATOM 348 CE LYS A 23 20.910 -10.893 -0.180 1.00 0.00 C ATOM 349 NZ LYS A 23 20.126 -12.161 -0.180 1.00 0.00 N ATOM 0 H LYS A 23 20.942 -7.088 3.208 1.00 0.00 H new ATOM 0 HA LYS A 23 21.628 -6.201 0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 23 21.924 -8.694 1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 23 20.228 -8.726 1.455 1.00 0.00 H new ATOM 0 HG2 LYS A 23 19.862 -7.708 -0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 23 21.462 -8.352 -1.293 1.00 0.00 H new ATOM 0 HD2 LYS A 23 18.996 -9.905 -0.370 1.00 0.00 H new ATOM 0 HD3 LYS A 23 19.854 -10.089 -1.887 1.00 0.00 H new ATOM 0 HE2 LYS A 23 21.838 -11.001 -0.742 1.00 0.00 H new ATOM 0 HE3 LYS A 23 21.184 -10.597 0.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 20.716 -12.934 0.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 19.286 -12.050 0.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 19.828 -12.385 -1.151 1.00 0.00 H new ATOM 363 N ILE A 24 19.400 -5.212 0.108 1.00 0.00 N ATOM 364 CA ILE A 24 18.055 -4.582 -0.030 1.00 0.00 C ATOM 365 C ILE A 24 17.288 -5.230 -1.184 1.00 0.00 C ATOM 366 O ILE A 24 16.110 -4.994 -1.370 1.00 0.00 O ATOM 367 CB ILE A 24 18.338 -3.111 -0.335 1.00 0.00 C ATOM 368 CG1 ILE A 24 19.075 -2.999 -1.672 1.00 0.00 C ATOM 369 CG2 ILE A 24 19.205 -2.518 0.777 1.00 0.00 C ATOM 370 CD1 ILE A 24 19.030 -1.550 -2.160 1.00 0.00 C ATOM 0 H ILE A 24 20.108 -4.870 -0.541 1.00 0.00 H new ATOM 0 HA ILE A 24 17.446 -4.703 0.866 1.00 0.00 H new ATOM 0 HB ILE A 24 17.397 -2.564 -0.393 1.00 0.00 H new ATOM 0 HG12 ILE A 24 20.109 -3.323 -1.557 1.00 0.00 H new ATOM 0 HG13 ILE A 24 18.615 -3.657 -2.409 1.00 0.00 H new ATOM 0 HG21 ILE A 24 19.407 -1.469 0.560 1.00 0.00 H new ATOM 0 HG22 ILE A 24 18.680 -2.597 1.729 1.00 0.00 H new ATOM 0 HG23 ILE A 24 20.146 -3.065 0.835 1.00 0.00 H new ATOM 0 HD11 ILE A 24 19.555 -1.470 -3.112 1.00 0.00 H new ATOM 0 HD12 ILE A 24 17.993 -1.242 -2.291 1.00 0.00 H new ATOM 0 HD13 ILE A 24 19.511 -0.904 -1.426 1.00 0.00 H new ATOM 382 N GLY A 25 17.946 -6.045 -1.963 1.00 0.00 N ATOM 383 CA GLY A 25 17.258 -6.706 -3.105 1.00 0.00 C ATOM 384 C GLY A 25 18.203 -7.725 -3.745 1.00 0.00 C ATOM 385 O GLY A 25 19.267 -8.006 -3.232 1.00 0.00 O ATOM 0 H GLY A 25 18.933 -6.281 -1.856 1.00 0.00 H new ATOM 0 HA2 GLY A 25 16.350 -7.201 -2.760 1.00 0.00 H new ATOM 0 HA3 GLY A 25 16.955 -5.962 -3.841 1.00 0.00 H new ATOM 389 N THR A 26 17.823 -8.280 -4.863 1.00 0.00 N ATOM 390 CA THR A 26 18.704 -9.280 -5.531 1.00 0.00 C ATOM 391 C THR A 26 19.287 -8.694 -6.821 1.00 0.00 C ATOM 392 O THR A 26 18.603 -8.538 -7.812 1.00 0.00 O ATOM 393 CB THR A 26 17.793 -10.473 -5.834 1.00 0.00 C ATOM 394 OG1 THR A 26 18.580 -11.562 -6.296 1.00 0.00 O ATOM 395 CG2 THR A 26 16.774 -10.086 -6.908 1.00 0.00 C ATOM 0 H THR A 26 16.944 -8.085 -5.342 1.00 0.00 H new ATOM 0 HA THR A 26 19.551 -9.568 -4.909 1.00 0.00 H new ATOM 0 HB THR A 26 17.264 -10.764 -4.926 1.00 0.00 H new ATOM 0 HG1 THR A 26 17.999 -12.327 -6.489 1.00 0.00 H new ATOM 0 HG21 THR A 26 16.128 -10.938 -7.120 1.00 0.00 H new ATOM 0 HG22 THR A 26 16.169 -9.252 -6.552 1.00 0.00 H new ATOM 0 HG23 THR A 26 17.298 -9.792 -7.818 1.00 0.00 H new ATOM 403 N CYS A 27 20.551 -8.367 -6.813 1.00 0.00 N ATOM 404 CA CYS A 27 21.183 -7.793 -8.036 1.00 0.00 C ATOM 405 C CYS A 27 21.062 -8.777 -9.202 1.00 0.00 C ATOM 406 O CYS A 27 20.846 -8.394 -10.334 1.00 0.00 O ATOM 407 CB CYS A 27 22.650 -7.583 -7.656 1.00 0.00 C ATOM 408 SG CYS A 27 23.471 -6.584 -8.923 1.00 0.00 S ATOM 0 H CYS A 27 21.174 -8.473 -6.012 1.00 0.00 H new ATOM 0 HA CYS A 27 20.708 -6.865 -8.355 1.00 0.00 H new ATOM 0 HB2 CYS A 27 22.718 -7.087 -6.688 1.00 0.00 H new ATOM 0 HB3 CYS A 27 23.151 -8.546 -7.557 1.00 0.00 H new ATOM 413 N GLY A 28 21.196 -10.044 -8.927 1.00 0.00 N ATOM 414 CA GLY A 28 21.088 -11.066 -10.007 1.00 0.00 C ATOM 415 C GLY A 28 21.043 -12.454 -9.369 1.00 0.00 C ATOM 416 O GLY A 28 20.828 -12.590 -8.181 1.00 0.00 O ATOM 0 H GLY A 28 21.377 -10.418 -7.996 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.190 -10.894 -10.601 1.00 0.00 H new ATOM 0 HA3 GLY A 28 21.938 -10.990 -10.685 1.00 0.00 H new ATOM 420 N SER A 29 21.250 -13.489 -10.135 1.00 0.00 N ATOM 421 CA SER A 29 21.221 -14.855 -9.545 1.00 0.00 C ATOM 422 C SER A 29 22.613 -15.241 -9.041 1.00 0.00 C ATOM 423 O SER A 29 22.741 -15.799 -7.969 1.00 0.00 O ATOM 424 CB SER A 29 20.758 -15.785 -10.667 1.00 0.00 C ATOM 425 OG SER A 29 19.402 -15.505 -10.980 1.00 0.00 O ATOM 0 H SER A 29 21.437 -13.448 -11.137 1.00 0.00 H new ATOM 0 HA SER A 29 20.550 -14.916 -8.688 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.383 -15.648 -11.550 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.865 -16.825 -10.360 1.00 0.00 H new ATOM 0 HG SER A 29 19.103 -16.099 -11.700 1.00 0.00 H new ATOM 431 N PRO A 30 23.620 -14.916 -9.811 1.00 0.00 N ATOM 432 CA PRO A 30 24.997 -15.227 -9.395 1.00 0.00 C ATOM 433 C PRO A 30 25.501 -14.136 -8.446 1.00 0.00 C ATOM 434 O PRO A 30 26.663 -14.088 -8.095 1.00 0.00 O ATOM 435 CB PRO A 30 25.782 -15.212 -10.699 1.00 0.00 C ATOM 436 CG PRO A 30 25.004 -14.323 -11.624 1.00 0.00 C ATOM 437 CD PRO A 30 23.583 -14.248 -11.117 1.00 0.00 C ATOM 0 HA PRO A 30 25.089 -16.176 -8.867 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.792 -14.831 -10.545 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.880 -16.217 -11.110 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.449 -13.328 -11.660 1.00 0.00 H new ATOM 0 HG3 PRO A 30 25.026 -14.718 -12.640 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.249 -13.214 -11.024 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.892 -14.746 -11.798 1.00 0.00 H new ATOM 445 N PHE A 31 24.627 -13.253 -8.033 1.00 0.00 N ATOM 446 CA PHE A 31 25.048 -12.157 -7.115 1.00 0.00 C ATOM 447 C PHE A 31 23.850 -11.641 -6.312 1.00 0.00 C ATOM 448 O PHE A 31 22.716 -11.997 -6.564 1.00 0.00 O ATOM 449 CB PHE A 31 25.567 -11.045 -8.029 1.00 0.00 C ATOM 450 CG PHE A 31 26.722 -11.547 -8.859 1.00 0.00 C ATOM 451 CD1 PHE A 31 27.941 -11.859 -8.249 1.00 0.00 C ATOM 452 CD2 PHE A 31 26.575 -11.691 -10.244 1.00 0.00 C ATOM 453 CE1 PHE A 31 29.014 -12.316 -9.023 1.00 0.00 C ATOM 454 CE2 PHE A 31 27.649 -12.147 -11.018 1.00 0.00 C ATOM 455 CZ PHE A 31 28.868 -12.460 -10.408 1.00 0.00 C ATOM 0 H PHE A 31 23.641 -13.246 -8.293 1.00 0.00 H new ATOM 0 HA PHE A 31 25.799 -12.497 -6.402 1.00 0.00 H new ATOM 0 HB2 PHE A 31 24.766 -10.697 -8.681 1.00 0.00 H new ATOM 0 HB3 PHE A 31 25.884 -10.191 -7.430 1.00 0.00 H new ATOM 0 HD1 PHE A 31 28.055 -11.747 -7.181 1.00 0.00 H new ATOM 0 HD2 PHE A 31 25.633 -11.450 -10.715 1.00 0.00 H new ATOM 0 HE1 PHE A 31 29.955 -12.558 -8.552 1.00 0.00 H new ATOM 0 HE2 PHE A 31 27.536 -12.257 -12.086 1.00 0.00 H new ATOM 0 HZ PHE A 31 29.696 -12.813 -11.005 1.00 0.00 H new ATOM 465 N LYS A 32 24.101 -10.786 -5.361 1.00 0.00 N ATOM 466 CA LYS A 32 22.995 -10.212 -4.543 1.00 0.00 C ATOM 467 C LYS A 32 23.218 -8.707 -4.382 1.00 0.00 C ATOM 468 O LYS A 32 24.321 -8.223 -4.518 1.00 0.00 O ATOM 469 CB LYS A 32 23.089 -10.907 -3.185 1.00 0.00 C ATOM 470 CG LYS A 32 22.939 -12.418 -3.365 1.00 0.00 C ATOM 471 CD LYS A 32 22.853 -13.084 -1.990 1.00 0.00 C ATOM 472 CE LYS A 32 22.830 -14.605 -2.157 1.00 0.00 C ATOM 473 NZ LYS A 32 21.504 -14.910 -2.768 1.00 0.00 N ATOM 0 H LYS A 32 25.034 -10.457 -5.113 1.00 0.00 H new ATOM 0 HA LYS A 32 22.017 -10.360 -5.001 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.047 -10.681 -2.716 1.00 0.00 H new ATOM 0 HB3 LYS A 32 22.311 -10.532 -2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 32 22.044 -12.640 -3.946 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.787 -12.816 -3.922 1.00 0.00 H new ATOM 0 HD2 LYS A 32 23.705 -12.788 -1.378 1.00 0.00 H new ATOM 0 HD3 LYS A 32 21.955 -12.752 -1.469 1.00 0.00 H new ATOM 0 HE2 LYS A 32 23.646 -14.944 -2.796 1.00 0.00 H new ATOM 0 HE3 LYS A 32 22.947 -15.109 -1.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 21.269 -15.910 -2.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 20.775 -14.308 -2.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 21.542 -14.724 -3.791 1.00 0.00 H new ATOM 487 N CYS A 33 22.189 -7.961 -4.092 1.00 0.00 N ATOM 488 CA CYS A 33 22.373 -6.488 -3.925 1.00 0.00 C ATOM 489 C CYS A 33 22.994 -6.191 -2.559 1.00 0.00 C ATOM 490 O CYS A 33 22.446 -6.534 -1.531 1.00 0.00 O ATOM 491 CB CYS A 33 20.967 -5.893 -4.017 1.00 0.00 C ATOM 492 SG CYS A 33 21.082 -4.087 -4.057 1.00 0.00 S ATOM 0 H CYS A 33 21.236 -8.301 -3.964 1.00 0.00 H new ATOM 0 HA CYS A 33 23.038 -6.067 -4.679 1.00 0.00 H new ATOM 0 HB2 CYS A 33 20.464 -6.257 -4.913 1.00 0.00 H new ATOM 0 HB3 CYS A 33 20.368 -6.212 -3.164 1.00 0.00 H new ATOM 497 N CYS A 34 24.136 -5.557 -2.536 1.00 0.00 N ATOM 498 CA CYS A 34 24.782 -5.248 -1.228 1.00 0.00 C ATOM 499 C CYS A 34 25.560 -3.933 -1.316 1.00 0.00 C ATOM 500 O CYS A 34 26.046 -3.556 -2.363 1.00 0.00 O ATOM 501 CB CYS A 34 25.733 -6.418 -0.970 1.00 0.00 C ATOM 502 SG CYS A 34 24.781 -7.870 -0.455 1.00 0.00 S ATOM 0 H CYS A 34 24.646 -5.242 -3.361 1.00 0.00 H new ATOM 0 HA CYS A 34 24.053 -5.130 -0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.301 -6.644 -1.872 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.454 -6.150 -0.198 1.00 0.00 H new ATOM 507 N LYS A 35 25.683 -3.233 -0.221 1.00 0.00 N ATOM 508 CA LYS A 35 26.429 -1.944 -0.241 1.00 0.00 C ATOM 509 C LYS A 35 27.734 -2.076 0.551 1.00 0.00 C ATOM 510 O LYS A 35 28.523 -2.943 0.214 1.00 0.00 O ATOM 511 CB LYS A 35 25.496 -0.936 0.430 1.00 0.00 C ATOM 512 CG LYS A 35 24.257 -0.730 -0.445 1.00 0.00 C ATOM 513 CD LYS A 35 23.269 0.186 0.280 1.00 0.00 C ATOM 514 CE LYS A 35 22.040 0.412 -0.604 1.00 0.00 C ATOM 515 NZ LYS A 35 22.559 1.131 -1.801 1.00 0.00 N ATOM 516 OXT LYS A 35 27.920 -1.307 1.480 1.00 0.00 O ATOM 0 H LYS A 35 25.299 -3.499 0.686 1.00 0.00 H new ATOM 0 HA LYS A 35 26.700 -1.639 -1.252 1.00 0.00 H new ATOM 0 HB2 LYS A 35 25.203 -1.296 1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 35 26.013 0.012 0.577 1.00 0.00 H new ATOM 0 HG2 LYS A 35 24.542 -0.291 -1.401 1.00 0.00 H new ATOM 0 HG3 LYS A 35 23.788 -1.690 -0.662 1.00 0.00 H new ATOM 0 HD2 LYS A 35 22.971 -0.261 1.228 1.00 0.00 H new ATOM 0 HD3 LYS A 35 23.744 1.139 0.512 1.00 0.00 H new ATOM 0 HE2 LYS A 35 21.573 -0.533 -0.882 1.00 0.00 H new ATOM 0 HE3 LYS A 35 21.283 1.001 -0.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 21.805 1.723 -2.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 23.361 1.732 -1.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 22.874 0.440 -2.512 1.00 0.00 H new