USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=4 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 K(o=0,f=-1.3) USER MOD Single : A 14 GLN : amide:sc= -0.992 K(o=-0.99,f=-5.4!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -166:sc= -2.93! (180deg=-3.76!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 6 20.310 -3.051 -9.072 1.00 0.00 N ATOM 74 CA CYS A 6 20.784 -2.336 -7.852 1.00 0.00 C ATOM 75 C CYS A 6 22.002 -1.467 -8.181 1.00 0.00 C ATOM 76 O CYS A 6 22.547 -0.797 -7.325 1.00 0.00 O ATOM 77 CB CYS A 6 21.161 -3.446 -6.869 1.00 0.00 C ATOM 78 SG CYS A 6 19.710 -4.476 -6.539 1.00 0.00 S ATOM 0 HA CYS A 6 20.026 -1.668 -7.443 1.00 0.00 H new ATOM 0 HB2 CYS A 6 21.966 -4.054 -7.282 1.00 0.00 H new ATOM 0 HB3 CYS A 6 21.532 -3.013 -5.940 1.00 0.00 H new ATOM 83 N ILE A 7 22.432 -1.471 -9.414 1.00 0.00 N ATOM 84 CA ILE A 7 23.612 -0.642 -9.794 1.00 0.00 C ATOM 85 C ILE A 7 23.213 0.834 -9.888 1.00 0.00 C ATOM 86 O ILE A 7 24.015 1.719 -9.670 1.00 0.00 O ATOM 87 CB ILE A 7 24.045 -1.172 -11.163 1.00 0.00 C ATOM 88 CG1 ILE A 7 22.920 -0.953 -12.175 1.00 0.00 C ATOM 89 CG2 ILE A 7 24.350 -2.668 -11.056 1.00 0.00 C ATOM 90 CD1 ILE A 7 23.405 -1.345 -13.573 1.00 0.00 C ATOM 0 H ILE A 7 22.018 -2.012 -10.173 1.00 0.00 H new ATOM 0 HA ILE A 7 24.416 -0.706 -9.061 1.00 0.00 H new ATOM 0 HB ILE A 7 24.938 -0.640 -11.493 1.00 0.00 H new ATOM 0 HG12 ILE A 7 22.049 -1.548 -11.901 1.00 0.00 H new ATOM 0 HG13 ILE A 7 22.608 0.091 -12.167 1.00 0.00 H new ATOM 0 HG21 ILE A 7 24.659 -3.047 -12.030 1.00 0.00 H new ATOM 0 HG22 ILE A 7 25.152 -2.825 -10.335 1.00 0.00 H new ATOM 0 HG23 ILE A 7 23.457 -3.199 -10.726 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.602 -1.189 -14.294 1.00 0.00 H new ATOM 0 HD12 ILE A 7 24.263 -0.730 -13.846 1.00 0.00 H new ATOM 0 HD13 ILE A 7 23.696 -2.396 -13.576 1.00 0.00 H new ATOM 102 N ARG A 8 21.976 1.104 -10.206 1.00 0.00 N ATOM 103 CA ARG A 8 21.523 2.521 -10.307 1.00 0.00 C ATOM 104 C ARG A 8 21.658 3.212 -8.949 1.00 0.00 C ATOM 105 O ARG A 8 21.924 4.395 -8.864 1.00 0.00 O ATOM 106 CB ARG A 8 20.054 2.437 -10.721 1.00 0.00 C ATOM 107 CG ARG A 8 19.515 3.845 -10.984 1.00 0.00 C ATOM 108 CD ARG A 8 20.013 4.337 -12.343 1.00 0.00 C ATOM 109 NE ARG A 8 19.560 5.754 -12.423 1.00 0.00 N ATOM 110 CZ ARG A 8 19.944 6.508 -13.415 1.00 0.00 C ATOM 111 NH1 ARG A 8 19.113 6.790 -14.380 1.00 0.00 N ATOM 112 NH2 ARG A 8 21.161 6.983 -13.441 1.00 0.00 N ATOM 0 H ARG A 8 21.259 0.405 -10.400 1.00 0.00 H new ATOM 0 HA ARG A 8 22.115 3.097 -11.019 1.00 0.00 H new ATOM 0 HB2 ARG A 8 19.952 1.824 -11.617 1.00 0.00 H new ATOM 0 HB3 ARG A 8 19.471 1.954 -9.937 1.00 0.00 H new ATOM 0 HG2 ARG A 8 18.425 3.838 -10.965 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.843 4.524 -10.197 1.00 0.00 H new ATOM 0 HD2 ARG A 8 21.098 4.264 -12.417 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.597 3.742 -13.156 1.00 0.00 H new ATOM 0 HE ARG A 8 18.949 6.135 -11.701 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.162 6.421 -14.359 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.414 7.380 -15.156 1.00 0.00 H new ATOM 0 HH21 ARG A 8 21.810 6.764 -12.685 1.00 0.00 H new ATOM 0 HH22 ARG A 8 21.462 7.573 -14.217 1.00 0.00 H new ATOM 126 N ASN A 9 21.474 2.481 -7.885 1.00 0.00 N ATOM 127 CA ASN A 9 21.591 3.090 -6.530 1.00 0.00 C ATOM 128 C ASN A 9 23.064 3.245 -6.147 1.00 0.00 C ATOM 129 O ASN A 9 23.397 3.851 -5.147 1.00 0.00 O ATOM 130 CB ASN A 9 20.898 2.100 -5.593 1.00 0.00 C ATOM 131 CG ASN A 9 19.416 1.995 -5.959 1.00 0.00 C ATOM 132 OD1 ASN A 9 18.867 2.881 -6.585 1.00 0.00 O ATOM 133 ND2 ASN A 9 18.739 0.941 -5.591 1.00 0.00 N ATOM 0 H ASN A 9 21.247 1.487 -7.895 1.00 0.00 H new ATOM 0 HA ASN A 9 21.143 4.082 -6.482 1.00 0.00 H new ATOM 0 HB2 ASN A 9 21.371 1.121 -5.668 1.00 0.00 H new ATOM 0 HB3 ASN A 9 21.005 2.427 -4.559 1.00 0.00 H new ATOM 0 HD21 ASN A 9 17.750 0.861 -5.829 1.00 0.00 H new ATOM 0 HD22 ASN A 9 19.199 0.197 -5.066 1.00 0.00 H new ATOM 140 N GLY A 10 23.952 2.700 -6.934 1.00 0.00 N ATOM 141 CA GLY A 10 25.402 2.815 -6.614 1.00 0.00 C ATOM 142 C GLY A 10 25.880 1.532 -5.927 1.00 0.00 C ATOM 143 O GLY A 10 27.046 1.381 -5.620 1.00 0.00 O ATOM 0 H GLY A 10 23.735 2.180 -7.784 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.974 2.986 -7.526 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.574 3.673 -5.965 1.00 0.00 H new ATOM 147 N GLY A 11 24.992 0.607 -5.685 1.00 0.00 N ATOM 148 CA GLY A 11 25.400 -0.663 -5.020 1.00 0.00 C ATOM 149 C GLY A 11 25.935 -1.636 -6.072 1.00 0.00 C ATOM 150 O GLY A 11 25.860 -1.386 -7.258 1.00 0.00 O ATOM 0 H GLY A 11 24.002 0.676 -5.919 1.00 0.00 H new ATOM 0 HA2 GLY A 11 26.165 -0.464 -4.269 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.550 -1.104 -4.500 1.00 0.00 H new ATOM 154 N ILE A 12 26.475 -2.745 -5.646 1.00 0.00 N ATOM 155 CA ILE A 12 27.015 -3.733 -6.624 1.00 0.00 C ATOM 156 C ILE A 12 26.485 -5.132 -6.311 1.00 0.00 C ATOM 157 O ILE A 12 25.871 -5.359 -5.288 1.00 0.00 O ATOM 158 CB ILE A 12 28.531 -3.691 -6.442 1.00 0.00 C ATOM 159 CG1 ILE A 12 29.027 -2.251 -6.585 1.00 0.00 C ATOM 160 CG2 ILE A 12 29.194 -4.568 -7.507 1.00 0.00 C ATOM 161 CD1 ILE A 12 30.535 -2.207 -6.329 1.00 0.00 C ATOM 0 H ILE A 12 26.566 -3.010 -4.665 1.00 0.00 H new ATOM 0 HA ILE A 12 26.719 -3.498 -7.646 1.00 0.00 H new ATOM 0 HB ILE A 12 28.788 -4.063 -5.450 1.00 0.00 H new ATOM 0 HG12 ILE A 12 28.805 -1.875 -7.584 1.00 0.00 H new ATOM 0 HG13 ILE A 12 28.508 -1.604 -5.878 1.00 0.00 H new ATOM 0 HG21 ILE A 12 30.276 -4.540 -7.379 1.00 0.00 H new ATOM 0 HG22 ILE A 12 28.843 -5.595 -7.403 1.00 0.00 H new ATOM 0 HG23 ILE A 12 28.936 -4.195 -8.498 1.00 0.00 H new ATOM 0 HD11 ILE A 12 30.891 -1.182 -6.430 1.00 0.00 H new ATOM 0 HD12 ILE A 12 30.744 -2.566 -5.321 1.00 0.00 H new ATOM 0 HD13 ILE A 12 31.046 -2.842 -7.053 1.00 0.00 H new ATOM 173 N CYS A 13 26.719 -6.075 -7.181 1.00 0.00 N ATOM 174 CA CYS A 13 26.225 -7.456 -6.919 1.00 0.00 C ATOM 175 C CYS A 13 27.381 -8.351 -6.470 1.00 0.00 C ATOM 176 O CYS A 13 28.527 -8.121 -6.799 1.00 0.00 O ATOM 177 CB CYS A 13 25.649 -7.970 -8.246 1.00 0.00 C ATOM 178 SG CYS A 13 24.826 -6.628 -9.147 1.00 0.00 S ATOM 0 H CYS A 13 27.227 -5.951 -8.056 1.00 0.00 H new ATOM 0 HA CYS A 13 25.473 -7.463 -6.130 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.448 -8.389 -8.857 1.00 0.00 H new ATOM 0 HB3 CYS A 13 24.939 -8.775 -8.053 1.00 0.00 H new ATOM 183 N GLN A 14 27.080 -9.373 -5.726 1.00 0.00 N ATOM 184 CA GLN A 14 28.143 -10.304 -5.249 1.00 0.00 C ATOM 185 C GLN A 14 27.552 -11.700 -5.040 1.00 0.00 C ATOM 186 O GLN A 14 26.377 -11.852 -4.773 1.00 0.00 O ATOM 187 CB GLN A 14 28.620 -9.720 -3.920 1.00 0.00 C ATOM 188 CG GLN A 14 29.806 -10.538 -3.400 1.00 0.00 C ATOM 189 CD GLN A 14 31.068 -10.160 -4.179 1.00 0.00 C ATOM 190 OE1 GLN A 14 30.991 -9.730 -5.312 1.00 0.00 O ATOM 191 NE2 GLN A 14 32.236 -10.302 -3.612 1.00 0.00 N ATOM 0 H GLN A 14 26.135 -9.609 -5.423 1.00 0.00 H new ATOM 0 HA GLN A 14 28.961 -10.402 -5.963 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.913 -8.678 -4.052 1.00 0.00 H new ATOM 0 HB3 GLN A 14 27.808 -9.733 -3.192 1.00 0.00 H new ATOM 0 HG2 GLN A 14 29.952 -10.350 -2.336 1.00 0.00 H new ATOM 0 HG3 GLN A 14 29.603 -11.603 -3.511 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.300 -10.663 -2.660 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.084 -10.052 -4.121 1.00 0.00 H new ATOM 200 N TYR A 15 28.356 -12.721 -5.155 1.00 0.00 N ATOM 201 CA TYR A 15 27.835 -14.104 -4.959 1.00 0.00 C ATOM 202 C TYR A 15 27.265 -14.252 -3.547 1.00 0.00 C ATOM 203 O TYR A 15 26.221 -14.841 -3.345 1.00 0.00 O ATOM 204 CB TYR A 15 29.047 -15.017 -5.155 1.00 0.00 C ATOM 205 CG TYR A 15 28.612 -16.465 -5.105 1.00 0.00 C ATOM 206 CD1 TYR A 15 27.761 -16.980 -6.093 1.00 0.00 C ATOM 207 CD2 TYR A 15 29.062 -17.294 -4.070 1.00 0.00 C ATOM 208 CE1 TYR A 15 27.361 -18.321 -6.043 1.00 0.00 C ATOM 209 CE2 TYR A 15 28.662 -18.635 -4.021 1.00 0.00 C ATOM 210 CZ TYR A 15 27.811 -19.148 -5.006 1.00 0.00 C ATOM 211 OH TYR A 15 27.415 -20.469 -4.956 1.00 0.00 O ATOM 0 H TYR A 15 29.350 -12.658 -5.376 1.00 0.00 H new ATOM 0 HA TYR A 15 27.031 -14.349 -5.653 1.00 0.00 H new ATOM 0 HB2 TYR A 15 29.523 -14.804 -6.112 1.00 0.00 H new ATOM 0 HB3 TYR A 15 29.788 -14.824 -4.380 1.00 0.00 H new ATOM 0 HD1 TYR A 15 27.414 -16.342 -6.893 1.00 0.00 H new ATOM 0 HD2 TYR A 15 29.718 -16.899 -3.309 1.00 0.00 H new ATOM 0 HE1 TYR A 15 26.705 -18.718 -6.804 1.00 0.00 H new ATOM 0 HE2 TYR A 15 29.010 -19.273 -3.223 1.00 0.00 H new ATOM 0 HH TYR A 15 27.818 -20.902 -4.174 1.00 0.00 H new ATOM 221 N ARG A 16 27.942 -13.715 -2.572 1.00 0.00 N ATOM 222 CA ARG A 16 27.443 -13.816 -1.169 1.00 0.00 C ATOM 223 C ARG A 16 27.846 -12.569 -0.376 1.00 0.00 C ATOM 224 O ARG A 16 28.869 -11.964 -0.629 1.00 0.00 O ATOM 225 CB ARG A 16 28.120 -15.059 -0.589 1.00 0.00 C ATOM 226 CG ARG A 16 27.662 -16.304 -1.352 1.00 0.00 C ATOM 227 CD ARG A 16 26.154 -16.493 -1.177 1.00 0.00 C ATOM 228 NE ARG A 16 25.802 -17.620 -2.085 1.00 0.00 N ATOM 229 CZ ARG A 16 24.602 -18.128 -2.056 1.00 0.00 C ATOM 230 NH1 ARG A 16 23.813 -18.003 -3.088 1.00 0.00 N ATOM 231 NH2 ARG A 16 24.190 -18.761 -0.992 1.00 0.00 N ATOM 0 H ARG A 16 28.821 -13.209 -2.684 1.00 0.00 H new ATOM 0 HA ARG A 16 26.356 -13.888 -1.124 1.00 0.00 H new ATOM 0 HB2 ARG A 16 29.203 -14.959 -0.656 1.00 0.00 H new ATOM 0 HB3 ARG A 16 27.874 -15.158 0.468 1.00 0.00 H new ATOM 0 HG2 ARG A 16 27.905 -16.203 -2.410 1.00 0.00 H new ATOM 0 HG3 ARG A 16 28.193 -17.182 -0.985 1.00 0.00 H new ATOM 0 HD2 ARG A 16 25.902 -16.726 -0.142 1.00 0.00 H new ATOM 0 HD3 ARG A 16 25.609 -15.587 -1.442 1.00 0.00 H new ATOM 0 HE ARG A 16 26.499 -17.994 -2.729 1.00 0.00 H new ATOM 0 HH11 ARG A 16 24.135 -17.507 -3.919 1.00 0.00 H new ATOM 0 HH12 ARG A 16 22.874 -18.401 -3.063 1.00 0.00 H new ATOM 0 HH21 ARG A 16 24.807 -18.857 -0.185 1.00 0.00 H new ATOM 0 HH22 ARG A 16 23.251 -19.159 -0.967 1.00 0.00 H new ATOM 245 N CYS A 17 27.051 -12.182 0.585 1.00 0.00 N ATOM 246 CA CYS A 17 27.394 -10.976 1.395 1.00 0.00 C ATOM 247 C CYS A 17 27.517 -11.353 2.874 1.00 0.00 C ATOM 248 O CYS A 17 27.280 -12.481 3.258 1.00 0.00 O ATOM 249 CB CYS A 17 26.229 -10.010 1.183 1.00 0.00 C ATOM 250 SG CYS A 17 26.186 -9.489 -0.550 1.00 0.00 S ATOM 0 H CYS A 17 26.181 -12.647 0.844 1.00 0.00 H new ATOM 0 HA CYS A 17 28.346 -10.535 1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.289 -10.492 1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 17 26.340 -9.142 1.832 1.00 0.00 H new ATOM 255 N ILE A 18 27.885 -10.418 3.706 1.00 0.00 N ATOM 256 CA ILE A 18 28.022 -10.727 5.159 1.00 0.00 C ATOM 257 C ILE A 18 27.119 -9.808 5.989 1.00 0.00 C ATOM 258 O ILE A 18 26.479 -8.917 5.469 1.00 0.00 O ATOM 259 CB ILE A 18 29.496 -10.471 5.483 1.00 0.00 C ATOM 260 CG1 ILE A 18 29.825 -8.997 5.237 1.00 0.00 C ATOM 261 CG2 ILE A 18 30.374 -11.347 4.587 1.00 0.00 C ATOM 262 CD1 ILE A 18 31.250 -8.704 5.714 1.00 0.00 C ATOM 0 H ILE A 18 28.097 -9.455 3.444 1.00 0.00 H new ATOM 0 HA ILE A 18 27.726 -11.750 5.391 1.00 0.00 H new ATOM 0 HB ILE A 18 29.686 -10.715 6.528 1.00 0.00 H new ATOM 0 HG12 ILE A 18 29.730 -8.765 4.176 1.00 0.00 H new ATOM 0 HG13 ILE A 18 29.115 -8.362 5.767 1.00 0.00 H new ATOM 0 HG21 ILE A 18 31.424 -11.165 4.817 1.00 0.00 H new ATOM 0 HG22 ILE A 18 30.140 -12.397 4.763 1.00 0.00 H new ATOM 0 HG23 ILE A 18 30.184 -11.104 3.542 1.00 0.00 H new ATOM 0 HD11 ILE A 18 31.484 -7.654 5.538 1.00 0.00 H new ATOM 0 HD12 ILE A 18 31.329 -8.920 6.779 1.00 0.00 H new ATOM 0 HD13 ILE A 18 31.954 -9.329 5.164 1.00 0.00 H new ATOM 274 N GLY A 19 27.064 -10.023 7.276 1.00 0.00 N ATOM 275 CA GLY A 19 26.201 -9.168 8.142 1.00 0.00 C ATOM 276 C GLY A 19 26.634 -7.706 8.017 1.00 0.00 C ATOM 277 O GLY A 19 25.834 -6.800 8.125 1.00 0.00 O ATOM 0 H GLY A 19 27.580 -10.754 7.766 1.00 0.00 H new ATOM 0 HA2 GLY A 19 25.156 -9.274 7.849 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.276 -9.492 9.180 1.00 0.00 H new ATOM 281 N LEU A 20 27.897 -7.471 7.789 1.00 0.00 N ATOM 282 CA LEU A 20 28.380 -6.069 7.655 1.00 0.00 C ATOM 283 C LEU A 20 27.661 -5.368 6.497 1.00 0.00 C ATOM 284 O LEU A 20 27.333 -4.201 6.572 1.00 0.00 O ATOM 285 CB LEU A 20 29.876 -6.197 7.364 1.00 0.00 C ATOM 286 CG LEU A 20 30.531 -4.817 7.442 1.00 0.00 C ATOM 287 CD1 LEU A 20 30.093 -3.978 6.240 1.00 0.00 C ATOM 288 CD2 LEU A 20 30.098 -4.120 8.733 1.00 0.00 C ATOM 0 H LEU A 20 28.614 -8.189 7.690 1.00 0.00 H new ATOM 0 HA LEU A 20 28.187 -5.476 8.549 1.00 0.00 H new ATOM 0 HB2 LEU A 20 30.340 -6.873 8.082 1.00 0.00 H new ATOM 0 HB3 LEU A 20 30.029 -6.629 6.375 1.00 0.00 H new ATOM 0 HG LEU A 20 31.615 -4.928 7.434 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.559 -2.994 6.294 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.399 -4.474 5.319 1.00 0.00 H new ATOM 0 HD13 LEU A 20 29.009 -3.867 6.249 1.00 0.00 H new ATOM 0 HD21 LEU A 20 30.564 -3.136 8.789 1.00 0.00 H new ATOM 0 HD22 LEU A 20 29.014 -4.008 8.740 1.00 0.00 H new ATOM 0 HD23 LEU A 20 30.407 -4.718 9.590 1.00 0.00 H new ATOM 300 N ARG A 21 27.414 -6.074 5.427 1.00 0.00 N ATOM 301 CA ARG A 21 26.716 -5.452 4.264 1.00 0.00 C ATOM 302 C ARG A 21 25.261 -5.928 4.201 1.00 0.00 C ATOM 303 O ARG A 21 24.983 -7.110 4.227 1.00 0.00 O ATOM 304 CB ARG A 21 27.488 -5.935 3.035 1.00 0.00 C ATOM 305 CG ARG A 21 28.919 -5.392 3.082 1.00 0.00 C ATOM 306 CD ARG A 21 29.681 -5.850 1.835 1.00 0.00 C ATOM 307 NE ARG A 21 31.042 -5.262 1.983 1.00 0.00 N ATOM 308 CZ ARG A 21 31.994 -5.604 1.158 1.00 0.00 C ATOM 309 NH1 ARG A 21 32.283 -6.864 0.981 1.00 0.00 N ATOM 310 NH2 ARG A 21 32.657 -4.687 0.509 1.00 0.00 N ATOM 0 H ARG A 21 27.665 -7.055 5.307 1.00 0.00 H new ATOM 0 HA ARG A 21 26.692 -4.364 4.332 1.00 0.00 H new ATOM 0 HB2 ARG A 21 27.502 -7.025 3.007 1.00 0.00 H new ATOM 0 HB3 ARG A 21 26.990 -5.599 2.125 1.00 0.00 H new ATOM 0 HG2 ARG A 21 28.905 -4.303 3.133 1.00 0.00 H new ATOM 0 HG3 ARG A 21 29.424 -5.746 3.980 1.00 0.00 H new ATOM 0 HD2 ARG A 21 29.724 -6.937 1.775 1.00 0.00 H new ATOM 0 HD3 ARG A 21 29.196 -5.500 0.924 1.00 0.00 H new ATOM 0 HE ARG A 21 31.230 -4.592 2.729 1.00 0.00 H new ATOM 0 HH11 ARG A 21 31.765 -7.582 1.487 1.00 0.00 H new ATOM 0 HH12 ARG A 21 33.027 -7.131 0.336 1.00 0.00 H new ATOM 0 HH21 ARG A 21 32.432 -3.702 0.646 1.00 0.00 H new ATOM 0 HH22 ARG A 21 33.401 -4.955 -0.135 1.00 0.00 H new ATOM 324 N HIS A 22 24.331 -5.015 4.114 1.00 0.00 N ATOM 325 CA HIS A 22 22.897 -5.415 4.045 1.00 0.00 C ATOM 326 C HIS A 22 22.489 -5.654 2.588 1.00 0.00 C ATOM 327 O HIS A 22 22.915 -4.951 1.692 1.00 0.00 O ATOM 328 CB HIS A 22 22.128 -4.233 4.637 1.00 0.00 C ATOM 329 CG HIS A 22 22.589 -3.992 6.049 1.00 0.00 C ATOM 330 ND1 HIS A 22 22.384 -4.917 7.061 1.00 0.00 N ATOM 331 CD2 HIS A 22 23.245 -2.937 6.634 1.00 0.00 C ATOM 332 CE1 HIS A 22 22.908 -4.407 8.190 1.00 0.00 C ATOM 333 NE2 HIS A 22 23.446 -3.201 7.986 1.00 0.00 N ATOM 0 H HIS A 22 24.503 -4.010 4.088 1.00 0.00 H new ATOM 0 HA HIS A 22 22.695 -6.340 4.586 1.00 0.00 H new ATOM 0 HB2 HIS A 22 22.290 -3.340 4.033 1.00 0.00 H new ATOM 0 HB3 HIS A 22 21.057 -4.438 4.622 1.00 0.00 H new ATOM 0 HD2 HIS A 22 23.558 -2.039 6.123 1.00 0.00 H new ATOM 0 HE1 HIS A 22 22.895 -4.911 9.145 1.00 0.00 H new ATOM 0 HE2 HIS A 22 23.905 -2.603 8.673 1.00 0.00 H new ATOM 341 N LYS A 23 21.672 -6.642 2.345 1.00 0.00 N ATOM 342 CA LYS A 23 21.244 -6.927 0.945 1.00 0.00 C ATOM 343 C LYS A 23 19.916 -6.227 0.641 1.00 0.00 C ATOM 344 O LYS A 23 18.870 -6.625 1.115 1.00 0.00 O ATOM 345 CB LYS A 23 21.079 -8.447 0.886 1.00 0.00 C ATOM 346 CG LYS A 23 20.813 -8.878 -0.558 1.00 0.00 C ATOM 347 CD LYS A 23 20.602 -10.393 -0.608 1.00 0.00 C ATOM 348 CE LYS A 23 20.045 -10.791 -1.977 1.00 0.00 C ATOM 349 NZ LYS A 23 18.599 -10.435 -1.922 1.00 0.00 N ATOM 0 H LYS A 23 21.283 -7.264 3.054 1.00 0.00 H new ATOM 0 HA LYS A 23 21.964 -6.566 0.211 1.00 0.00 H new ATOM 0 HB2 LYS A 23 21.978 -8.935 1.262 1.00 0.00 H new ATOM 0 HB3 LYS A 23 20.254 -8.759 1.527 1.00 0.00 H new ATOM 0 HG2 LYS A 23 19.933 -8.365 -0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 23 21.652 -8.596 -1.193 1.00 0.00 H new ATOM 0 HD2 LYS A 23 21.545 -10.908 -0.425 1.00 0.00 H new ATOM 0 HD3 LYS A 23 19.913 -10.700 0.179 1.00 0.00 H new ATOM 0 HE2 LYS A 23 20.553 -10.257 -2.780 1.00 0.00 H new ATOM 0 HE3 LYS A 23 20.183 -11.856 -2.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 18.100 -10.885 -2.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 18.193 -10.768 -1.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 18.493 -9.402 -1.987 1.00 0.00 H new ATOM 363 N ILE A 24 19.951 -5.186 -0.145 1.00 0.00 N ATOM 364 CA ILE A 24 18.692 -4.459 -0.479 1.00 0.00 C ATOM 365 C ILE A 24 17.792 -5.325 -1.364 1.00 0.00 C ATOM 366 O ILE A 24 16.581 -5.239 -1.309 1.00 0.00 O ATOM 367 CB ILE A 24 19.147 -3.215 -1.243 1.00 0.00 C ATOM 368 CG1 ILE A 24 20.073 -2.379 -0.357 1.00 0.00 C ATOM 369 CG2 ILE A 24 17.923 -2.383 -1.637 1.00 0.00 C ATOM 370 CD1 ILE A 24 19.286 -1.833 0.837 1.00 0.00 C ATOM 0 H ILE A 24 20.797 -4.807 -0.571 1.00 0.00 H new ATOM 0 HA ILE A 24 18.115 -4.209 0.411 1.00 0.00 H new ATOM 0 HB ILE A 24 19.685 -3.517 -2.142 1.00 0.00 H new ATOM 0 HG12 ILE A 24 20.907 -2.988 -0.008 1.00 0.00 H new ATOM 0 HG13 ILE A 24 20.498 -1.556 -0.932 1.00 0.00 H new ATOM 0 HG21 ILE A 24 18.246 -1.496 -2.182 1.00 0.00 H new ATOM 0 HG22 ILE A 24 17.267 -2.979 -2.271 1.00 0.00 H new ATOM 0 HG23 ILE A 24 17.384 -2.081 -0.739 1.00 0.00 H new ATOM 0 HD11 ILE A 24 19.947 -1.238 1.467 1.00 0.00 H new ATOM 0 HD12 ILE A 24 18.467 -1.209 0.479 1.00 0.00 H new ATOM 0 HD13 ILE A 24 18.882 -2.663 1.417 1.00 0.00 H new ATOM 382 N GLY A 25 18.377 -6.154 -2.184 1.00 0.00 N ATOM 383 CA GLY A 25 17.558 -7.018 -3.080 1.00 0.00 C ATOM 384 C GLY A 25 18.429 -8.121 -3.672 1.00 0.00 C ATOM 385 O GLY A 25 19.445 -8.494 -3.122 1.00 0.00 O ATOM 0 H GLY A 25 19.386 -6.270 -2.272 1.00 0.00 H new ATOM 0 HA2 GLY A 25 16.731 -7.456 -2.521 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.121 -6.419 -3.879 1.00 0.00 H new ATOM 389 N THR A 26 18.030 -8.641 -4.792 1.00 0.00 N ATOM 390 CA THR A 26 18.827 -9.719 -5.443 1.00 0.00 C ATOM 391 C THR A 26 19.226 -9.289 -6.860 1.00 0.00 C ATOM 392 O THR A 26 18.412 -9.239 -7.762 1.00 0.00 O ATOM 393 CB THR A 26 17.899 -10.935 -5.477 1.00 0.00 C ATOM 394 OG1 THR A 26 18.631 -12.078 -5.896 1.00 0.00 O ATOM 395 CG2 THR A 26 16.748 -10.677 -6.449 1.00 0.00 C ATOM 0 H THR A 26 17.183 -8.368 -5.290 1.00 0.00 H new ATOM 0 HA THR A 26 19.751 -9.938 -4.909 1.00 0.00 H new ATOM 0 HB THR A 26 17.494 -11.109 -4.480 1.00 0.00 H new ATOM 0 HG1 THR A 26 18.037 -12.857 -5.916 1.00 0.00 H new ATOM 0 HG21 THR A 26 16.089 -11.545 -6.471 1.00 0.00 H new ATOM 0 HG22 THR A 26 16.185 -9.802 -6.123 1.00 0.00 H new ATOM 0 HG23 THR A 26 17.148 -10.500 -7.447 1.00 0.00 H new ATOM 403 N CYS A 27 20.476 -8.966 -7.058 1.00 0.00 N ATOM 404 CA CYS A 27 20.935 -8.526 -8.408 1.00 0.00 C ATOM 405 C CYS A 27 20.753 -9.653 -9.423 1.00 0.00 C ATOM 406 O CYS A 27 20.429 -9.424 -10.572 1.00 0.00 O ATOM 407 CB CYS A 27 22.418 -8.200 -8.226 1.00 0.00 C ATOM 408 SG CYS A 27 23.064 -7.429 -9.730 1.00 0.00 S ATOM 0 H CYS A 27 21.201 -8.988 -6.341 1.00 0.00 H new ATOM 0 HA CYS A 27 20.369 -7.673 -8.782 1.00 0.00 H new ATOM 0 HB2 CYS A 27 22.551 -7.530 -7.377 1.00 0.00 H new ATOM 0 HB3 CYS A 27 22.975 -9.110 -8.004 1.00 0.00 H new ATOM 413 N GLY A 28 20.957 -10.868 -9.006 1.00 0.00 N ATOM 414 CA GLY A 28 20.799 -12.018 -9.938 1.00 0.00 C ATOM 415 C GLY A 28 20.828 -13.317 -9.133 1.00 0.00 C ATOM 416 O GLY A 28 20.664 -13.310 -7.929 1.00 0.00 O ATOM 0 H GLY A 28 21.228 -11.117 -8.055 1.00 0.00 H new ATOM 0 HA2 GLY A 28 19.859 -11.934 -10.484 1.00 0.00 H new ATOM 0 HA3 GLY A 28 21.599 -12.016 -10.678 1.00 0.00 H new ATOM 420 N SER A 29 21.035 -14.431 -9.777 1.00 0.00 N ATOM 421 CA SER A 29 21.073 -15.713 -9.027 1.00 0.00 C ATOM 422 C SER A 29 22.491 -15.997 -8.533 1.00 0.00 C ATOM 423 O SER A 29 22.677 -16.397 -7.402 1.00 0.00 O ATOM 424 CB SER A 29 20.610 -16.780 -10.019 1.00 0.00 C ATOM 425 OG SER A 29 19.191 -16.786 -10.076 1.00 0.00 O ATOM 0 H SER A 29 21.179 -14.508 -10.784 1.00 0.00 H new ATOM 0 HA SER A 29 20.435 -15.691 -8.143 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.024 -16.578 -11.007 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.977 -17.760 -9.714 1.00 0.00 H new ATOM 0 HG SER A 29 18.892 -17.468 -10.713 1.00 0.00 H new ATOM 431 N PRO A 30 23.455 -15.772 -9.387 1.00 0.00 N ATOM 432 CA PRO A 30 24.854 -16.003 -8.993 1.00 0.00 C ATOM 433 C PRO A 30 25.367 -14.802 -8.196 1.00 0.00 C ATOM 434 O PRO A 30 26.528 -14.721 -7.852 1.00 0.00 O ATOM 435 CB PRO A 30 25.589 -16.126 -10.320 1.00 0.00 C ATOM 436 CG PRO A 30 24.756 -15.366 -11.307 1.00 0.00 C ATOM 437 CD PRO A 30 23.345 -15.294 -10.770 1.00 0.00 C ATOM 0 HA PRO A 30 24.989 -16.881 -8.362 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.595 -15.711 -10.252 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.694 -17.170 -10.616 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.159 -14.364 -11.454 1.00 0.00 H new ATOM 0 HG3 PRO A 30 24.769 -15.861 -12.278 1.00 0.00 H new ATOM 0 HD2 PRO A 30 22.957 -14.276 -10.809 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.666 -15.917 -11.353 1.00 0.00 H new ATOM 445 N PHE A 31 24.505 -13.865 -7.901 1.00 0.00 N ATOM 446 CA PHE A 31 24.947 -12.669 -7.127 1.00 0.00 C ATOM 447 C PHE A 31 23.775 -12.077 -6.340 1.00 0.00 C ATOM 448 O PHE A 31 22.632 -12.438 -6.535 1.00 0.00 O ATOM 449 CB PHE A 31 25.431 -11.659 -8.172 1.00 0.00 C ATOM 450 CG PHE A 31 26.511 -12.270 -9.032 1.00 0.00 C ATOM 451 CD1 PHE A 31 27.766 -12.558 -8.483 1.00 0.00 C ATOM 452 CD2 PHE A 31 26.261 -12.537 -10.384 1.00 0.00 C ATOM 453 CE1 PHE A 31 28.770 -13.116 -9.285 1.00 0.00 C ATOM 454 CE2 PHE A 31 27.265 -13.092 -11.186 1.00 0.00 C ATOM 455 CZ PHE A 31 28.519 -13.382 -10.636 1.00 0.00 C ATOM 0 H PHE A 31 23.519 -13.876 -8.161 1.00 0.00 H new ATOM 0 HA PHE A 31 25.726 -12.924 -6.409 1.00 0.00 H new ATOM 0 HB2 PHE A 31 24.595 -11.343 -8.796 1.00 0.00 H new ATOM 0 HB3 PHE A 31 25.813 -10.767 -7.676 1.00 0.00 H new ATOM 0 HD1 PHE A 31 27.960 -12.350 -7.441 1.00 0.00 H new ATOM 0 HD2 PHE A 31 25.293 -12.315 -10.808 1.00 0.00 H new ATOM 0 HE1 PHE A 31 29.737 -13.341 -8.861 1.00 0.00 H new ATOM 0 HE2 PHE A 31 27.072 -13.296 -12.229 1.00 0.00 H new ATOM 0 HZ PHE A 31 29.293 -13.811 -11.254 1.00 0.00 H new ATOM 465 N LYS A 32 24.057 -11.161 -5.458 1.00 0.00 N ATOM 466 CA LYS A 32 22.975 -10.524 -4.656 1.00 0.00 C ATOM 467 C LYS A 32 23.212 -9.012 -4.578 1.00 0.00 C ATOM 468 O LYS A 32 24.317 -8.539 -4.757 1.00 0.00 O ATOM 469 CB LYS A 32 23.084 -11.153 -3.267 1.00 0.00 C ATOM 470 CG LYS A 32 22.909 -12.668 -3.378 1.00 0.00 C ATOM 471 CD LYS A 32 22.938 -13.291 -1.980 1.00 0.00 C ATOM 472 CE LYS A 32 22.759 -14.806 -2.094 1.00 0.00 C ATOM 473 NZ LYS A 32 22.788 -15.304 -0.689 1.00 0.00 N ATOM 0 H LYS A 32 24.998 -10.823 -5.256 1.00 0.00 H new ATOM 0 HA LYS A 32 21.988 -10.677 -5.093 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.053 -10.920 -2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 32 22.324 -10.736 -2.607 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.965 -12.900 -3.871 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.703 -13.092 -3.993 1.00 0.00 H new ATOM 0 HD2 LYS A 32 23.883 -13.062 -1.487 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.146 -12.866 -1.364 1.00 0.00 H new ATOM 0 HE2 LYS A 32 21.817 -15.057 -2.582 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.555 -15.254 -2.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 22.671 -16.337 -0.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 23.699 -15.057 -0.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 22.015 -14.866 -0.149 1.00 0.00 H new ATOM 487 N CYS A 33 22.188 -8.250 -4.305 1.00 0.00 N ATOM 488 CA CYS A 33 22.371 -6.771 -4.210 1.00 0.00 C ATOM 489 C CYS A 33 22.939 -6.415 -2.836 1.00 0.00 C ATOM 490 O CYS A 33 22.342 -6.699 -1.817 1.00 0.00 O ATOM 491 CB CYS A 33 20.973 -6.177 -4.386 1.00 0.00 C ATOM 492 SG CYS A 33 20.480 -6.294 -6.123 1.00 0.00 S ATOM 0 H CYS A 33 21.238 -8.584 -4.144 1.00 0.00 H new ATOM 0 HA CYS A 33 23.063 -6.387 -4.959 1.00 0.00 H new ATOM 0 HB2 CYS A 33 20.259 -6.709 -3.758 1.00 0.00 H new ATOM 0 HB3 CYS A 33 20.966 -5.135 -4.065 1.00 0.00 H new ATOM 497 N CYS A 34 24.091 -5.804 -2.797 1.00 0.00 N ATOM 498 CA CYS A 34 24.692 -5.446 -1.481 1.00 0.00 C ATOM 499 C CYS A 34 25.413 -4.100 -1.571 1.00 0.00 C ATOM 500 O CYS A 34 26.154 -3.841 -2.499 1.00 0.00 O ATOM 501 CB CYS A 34 25.687 -6.571 -1.188 1.00 0.00 C ATOM 502 SG CYS A 34 24.790 -8.030 -0.599 1.00 0.00 S ATOM 0 H CYS A 34 24.640 -5.538 -3.615 1.00 0.00 H new ATOM 0 HA CYS A 34 23.941 -5.346 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.251 -6.816 -2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.409 -6.247 -0.438 1.00 0.00 H new ATOM 507 N LYS A 35 25.205 -3.242 -0.610 1.00 0.00 N ATOM 508 CA LYS A 35 25.883 -1.914 -0.635 1.00 0.00 C ATOM 509 C LYS A 35 27.156 -1.962 0.211 1.00 0.00 C ATOM 510 O LYS A 35 27.276 -2.876 1.012 1.00 0.00 O ATOM 511 CB LYS A 35 24.872 -0.937 -0.030 1.00 0.00 C ATOM 512 CG LYS A 35 25.380 0.496 -0.203 1.00 0.00 C ATOM 513 CD LYS A 35 24.320 1.480 0.300 1.00 0.00 C ATOM 514 CE LYS A 35 23.228 1.642 -0.760 1.00 0.00 C ATOM 515 NZ LYS A 35 22.223 2.550 -0.138 1.00 0.00 N ATOM 516 OXT LYS A 35 27.989 -1.088 0.044 1.00 0.00 O ATOM 0 H LYS A 35 24.595 -3.403 0.192 1.00 0.00 H new ATOM 0 HA LYS A 35 26.178 -1.618 -1.642 1.00 0.00 H new ATOM 0 HB2 LYS A 35 23.903 -1.052 -0.516 1.00 0.00 H new ATOM 0 HB3 LYS A 35 24.726 -1.157 1.027 1.00 0.00 H new ATOM 0 HG2 LYS A 35 26.309 0.633 0.350 1.00 0.00 H new ATOM 0 HG3 LYS A 35 25.602 0.690 -1.252 1.00 0.00 H new ATOM 0 HD2 LYS A 35 23.886 1.118 1.232 1.00 0.00 H new ATOM 0 HD3 LYS A 35 24.778 2.445 0.516 1.00 0.00 H new ATOM 0 HE2 LYS A 35 23.630 2.068 -1.679 1.00 0.00 H new ATOM 0 HE3 LYS A 35 22.785 0.681 -1.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 21.441 2.710 -0.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 21.854 2.115 0.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 22.672 3.459 0.093 1.00 0.00 H new