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 Set 1.1: A 23 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.347) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.588 K(o=-0.59,f=0.11) USER MOD Single : A 14 GLN : amide:sc= -0.899 K(o=-0.9,f=-3.9!) 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 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -164:sc= -0.262 (180deg=-0.643) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 6 19.226 -4.123 -8.886 1.00 0.00 N ATOM 74 CA CYS A 6 19.678 -3.209 -7.796 1.00 0.00 C ATOM 75 C CYS A 6 20.906 -2.409 -8.242 1.00 0.00 C ATOM 76 O CYS A 6 21.226 -1.380 -7.681 1.00 0.00 O ATOM 77 CB CYS A 6 20.035 -4.132 -6.628 1.00 0.00 C ATOM 78 SG CYS A 6 20.315 -3.139 -5.141 1.00 0.00 S ATOM 0 HA CYS A 6 18.911 -2.483 -7.525 1.00 0.00 H new ATOM 0 HB2 CYS A 6 19.230 -4.846 -6.455 1.00 0.00 H new ATOM 0 HB3 CYS A 6 20.928 -4.710 -6.866 1.00 0.00 H new ATOM 83 N ILE A 7 21.600 -2.876 -9.244 1.00 0.00 N ATOM 84 CA ILE A 7 22.810 -2.144 -9.720 1.00 0.00 C ATOM 85 C ILE A 7 22.451 -0.710 -10.120 1.00 0.00 C ATOM 86 O ILE A 7 23.245 0.199 -9.982 1.00 0.00 O ATOM 87 CB ILE A 7 23.295 -2.932 -10.937 1.00 0.00 C ATOM 88 CG1 ILE A 7 24.702 -2.468 -11.320 1.00 0.00 C ATOM 89 CG2 ILE A 7 22.343 -2.695 -12.111 1.00 0.00 C ATOM 90 CD1 ILE A 7 25.175 -3.238 -12.554 1.00 0.00 C ATOM 0 H ILE A 7 21.382 -3.732 -9.754 1.00 0.00 H new ATOM 0 HA ILE A 7 23.574 -2.071 -8.946 1.00 0.00 H new ATOM 0 HB ILE A 7 23.317 -3.995 -10.695 1.00 0.00 H new ATOM 0 HG12 ILE A 7 24.700 -1.397 -11.525 1.00 0.00 H new ATOM 0 HG13 ILE A 7 25.389 -2.633 -10.490 1.00 0.00 H new ATOM 0 HG21 ILE A 7 22.689 -3.257 -12.979 1.00 0.00 H new ATOM 0 HG22 ILE A 7 21.341 -3.027 -11.840 1.00 0.00 H new ATOM 0 HG23 ILE A 7 22.320 -1.632 -12.352 1.00 0.00 H new ATOM 0 HD11 ILE A 7 26.177 -2.908 -12.827 1.00 0.00 H new ATOM 0 HD12 ILE A 7 25.192 -4.305 -12.332 1.00 0.00 H new ATOM 0 HD13 ILE A 7 24.493 -3.051 -13.383 1.00 0.00 H new ATOM 102 N ARG A 8 21.264 -0.498 -10.620 1.00 0.00 N ATOM 103 CA ARG A 8 20.867 0.879 -11.031 1.00 0.00 C ATOM 104 C ARG A 8 21.017 1.852 -9.859 1.00 0.00 C ATOM 105 O ARG A 8 21.311 3.016 -10.041 1.00 0.00 O ATOM 106 CB ARG A 8 19.401 0.764 -11.446 1.00 0.00 C ATOM 107 CG ARG A 8 18.949 2.082 -12.076 1.00 0.00 C ATOM 108 CD ARG A 8 17.473 1.983 -12.461 1.00 0.00 C ATOM 109 NE ARG A 8 17.115 3.341 -12.958 1.00 0.00 N ATOM 110 CZ ARG A 8 16.083 3.496 -13.739 1.00 0.00 C ATOM 111 NH1 ARG A 8 15.164 2.572 -13.791 1.00 0.00 N ATOM 112 NH2 ARG A 8 15.970 4.573 -14.466 1.00 0.00 N ATOM 0 H ARG A 8 20.554 -1.216 -10.761 1.00 0.00 H new ATOM 0 HA ARG A 8 21.492 1.260 -11.839 1.00 0.00 H new ATOM 0 HB2 ARG A 8 19.275 -0.054 -12.156 1.00 0.00 H new ATOM 0 HB3 ARG A 8 18.783 0.531 -10.579 1.00 0.00 H new ATOM 0 HG2 ARG A 8 19.099 2.903 -11.375 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.552 2.302 -12.957 1.00 0.00 H new ATOM 0 HD2 ARG A 8 17.315 1.227 -13.230 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.859 1.701 -11.605 1.00 0.00 H new ATOM 0 HE ARG A 8 17.677 4.148 -12.688 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.254 1.731 -13.221 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.355 2.691 -14.401 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.690 5.295 -14.424 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.162 4.693 -15.077 1.00 0.00 H new ATOM 126 N ASN A 9 20.817 1.385 -8.660 1.00 0.00 N ATOM 127 CA ASN A 9 20.949 2.287 -7.478 1.00 0.00 C ATOM 128 C ASN A 9 22.402 2.744 -7.320 1.00 0.00 C ATOM 129 O ASN A 9 22.674 3.827 -6.841 1.00 0.00 O ATOM 130 CB ASN A 9 20.519 1.441 -6.280 1.00 0.00 C ATOM 131 CG ASN A 9 19.093 0.935 -6.503 1.00 0.00 C ATOM 132 OD1 ASN A 9 18.756 -0.162 -6.104 1.00 0.00 O ATOM 133 ND2 ASN A 9 18.235 1.695 -7.127 1.00 0.00 N ATOM 0 H ASN A 9 20.568 0.420 -8.445 1.00 0.00 H new ATOM 0 HA ASN A 9 20.342 3.187 -7.578 1.00 0.00 H new ATOM 0 HB2 ASN A 9 21.200 0.599 -6.152 1.00 0.00 H new ATOM 0 HB3 ASN A 9 20.568 2.033 -5.366 1.00 0.00 H new ATOM 0 HD21 ASN A 9 17.281 1.368 -7.280 1.00 0.00 H new ATOM 0 HD22 ASN A 9 18.518 2.616 -7.462 1.00 0.00 H new ATOM 140 N GLY A 10 23.335 1.928 -7.721 1.00 0.00 N ATOM 141 CA GLY A 10 24.768 2.316 -7.594 1.00 0.00 C ATOM 142 C GLY A 10 25.461 1.394 -6.589 1.00 0.00 C ATOM 143 O GLY A 10 26.611 1.586 -6.247 1.00 0.00 O ATOM 0 H GLY A 10 23.168 1.009 -8.131 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.261 2.249 -8.564 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.847 3.353 -7.267 1.00 0.00 H new ATOM 147 N GLY A 11 24.775 0.391 -6.114 1.00 0.00 N ATOM 148 CA GLY A 11 25.401 -0.541 -5.134 1.00 0.00 C ATOM 149 C GLY A 11 26.229 -1.581 -5.887 1.00 0.00 C ATOM 150 O GLY A 11 26.325 -1.551 -7.098 1.00 0.00 O ATOM 0 H GLY A 11 23.809 0.177 -6.362 1.00 0.00 H new ATOM 0 HA2 GLY A 11 26.034 0.013 -4.441 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.631 -1.033 -4.539 1.00 0.00 H new ATOM 154 N ILE A 12 26.829 -2.503 -5.185 1.00 0.00 N ATOM 155 CA ILE A 12 27.647 -3.543 -5.873 1.00 0.00 C ATOM 156 C ILE A 12 26.981 -4.912 -5.743 1.00 0.00 C ATOM 157 O ILE A 12 26.074 -5.098 -4.956 1.00 0.00 O ATOM 158 CB ILE A 12 28.996 -3.536 -5.155 1.00 0.00 C ATOM 159 CG1 ILE A 12 29.491 -2.097 -5.007 1.00 0.00 C ATOM 160 CG2 ILE A 12 30.008 -4.342 -5.972 1.00 0.00 C ATOM 161 CD1 ILE A 12 29.525 -1.427 -6.382 1.00 0.00 C ATOM 0 H ILE A 12 26.789 -2.582 -4.169 1.00 0.00 H new ATOM 0 HA ILE A 12 27.754 -3.340 -6.939 1.00 0.00 H new ATOM 0 HB ILE A 12 28.884 -3.982 -4.167 1.00 0.00 H new ATOM 0 HG12 ILE A 12 28.835 -1.542 -4.336 1.00 0.00 H new ATOM 0 HG13 ILE A 12 30.485 -2.087 -4.561 1.00 0.00 H new ATOM 0 HG21 ILE A 12 30.972 -4.339 -5.463 1.00 0.00 H new ATOM 0 HG22 ILE A 12 29.656 -5.368 -6.077 1.00 0.00 H new ATOM 0 HG23 ILE A 12 30.118 -3.894 -6.959 1.00 0.00 H new ATOM 0 HD11 ILE A 12 29.878 -0.401 -6.278 1.00 0.00 H new ATOM 0 HD12 ILE A 12 30.199 -1.978 -7.038 1.00 0.00 H new ATOM 0 HD13 ILE A 12 28.523 -1.424 -6.810 1.00 0.00 H new ATOM 173 N CYS A 13 27.421 -5.874 -6.506 1.00 0.00 N ATOM 174 CA CYS A 13 26.804 -7.228 -6.414 1.00 0.00 C ATOM 175 C CYS A 13 27.863 -8.260 -6.020 1.00 0.00 C ATOM 176 O CYS A 13 29.038 -8.092 -6.279 1.00 0.00 O ATOM 177 CB CYS A 13 26.245 -7.549 -7.809 1.00 0.00 C ATOM 178 SG CYS A 13 25.641 -6.044 -8.623 1.00 0.00 S ATOM 0 H CYS A 13 28.176 -5.783 -7.185 1.00 0.00 H new ATOM 0 HA CYS A 13 26.018 -7.254 -5.660 1.00 0.00 H new ATOM 0 HB2 CYS A 13 27.021 -8.011 -8.419 1.00 0.00 H new ATOM 0 HB3 CYS A 13 25.434 -8.272 -7.723 1.00 0.00 H new ATOM 183 N GLN A 14 27.450 -9.329 -5.402 1.00 0.00 N ATOM 184 CA GLN A 14 28.420 -10.385 -4.991 1.00 0.00 C ATOM 185 C GLN A 14 27.708 -11.735 -4.908 1.00 0.00 C ATOM 186 O GLN A 14 26.512 -11.802 -4.709 1.00 0.00 O ATOM 187 CB GLN A 14 28.923 -9.958 -3.611 1.00 0.00 C ATOM 188 CG GLN A 14 30.031 -10.912 -3.154 1.00 0.00 C ATOM 189 CD GLN A 14 31.291 -10.670 -3.988 1.00 0.00 C ATOM 190 OE1 GLN A 14 31.274 -9.900 -4.928 1.00 0.00 O ATOM 191 NE2 GLN A 14 32.393 -11.300 -3.682 1.00 0.00 N ATOM 0 H GLN A 14 26.477 -9.520 -5.162 1.00 0.00 H new ATOM 0 HA GLN A 14 29.240 -10.493 -5.701 1.00 0.00 H new ATOM 0 HB2 GLN A 14 29.301 -8.936 -3.650 1.00 0.00 H new ATOM 0 HB3 GLN A 14 28.102 -9.967 -2.894 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.246 -10.756 -2.097 1.00 0.00 H new ATOM 0 HG3 GLN A 14 29.703 -11.946 -3.263 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.409 -11.947 -2.893 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.238 -11.146 -4.232 1.00 0.00 H new ATOM 200 N TYR A 15 28.428 -12.811 -5.059 1.00 0.00 N ATOM 201 CA TYR A 15 27.782 -14.152 -4.989 1.00 0.00 C ATOM 202 C TYR A 15 27.119 -14.350 -3.624 1.00 0.00 C ATOM 203 O TYR A 15 26.068 -14.949 -3.513 1.00 0.00 O ATOM 204 CB TYR A 15 28.920 -15.153 -5.187 1.00 0.00 C ATOM 205 CG TYR A 15 28.359 -16.554 -5.207 1.00 0.00 C ATOM 206 CD1 TYR A 15 27.560 -16.973 -6.277 1.00 0.00 C ATOM 207 CD2 TYR A 15 28.639 -17.433 -4.155 1.00 0.00 C ATOM 208 CE1 TYR A 15 27.040 -18.272 -6.295 1.00 0.00 C ATOM 209 CE2 TYR A 15 28.119 -18.733 -4.173 1.00 0.00 C ATOM 210 CZ TYR A 15 27.320 -19.152 -5.243 1.00 0.00 C ATOM 211 OH TYR A 15 26.808 -20.434 -5.260 1.00 0.00 O ATOM 0 H TYR A 15 29.434 -12.821 -5.228 1.00 0.00 H new ATOM 0 HA TYR A 15 27.001 -14.273 -5.739 1.00 0.00 H new ATOM 0 HB2 TYR A 15 29.443 -14.946 -6.121 1.00 0.00 H new ATOM 0 HB3 TYR A 15 29.650 -15.053 -4.384 1.00 0.00 H new ATOM 0 HD1 TYR A 15 27.345 -16.294 -7.089 1.00 0.00 H new ATOM 0 HD2 TYR A 15 29.256 -17.109 -3.330 1.00 0.00 H new ATOM 0 HE1 TYR A 15 26.423 -18.595 -7.120 1.00 0.00 H new ATOM 0 HE2 TYR A 15 28.334 -19.412 -3.361 1.00 0.00 H new ATOM 0 HH TYR A 15 27.099 -20.913 -4.456 1.00 0.00 H new ATOM 221 N ARG A 16 27.725 -13.846 -2.586 1.00 0.00 N ATOM 222 CA ARG A 16 27.130 -13.998 -1.226 1.00 0.00 C ATOM 223 C ARG A 16 27.486 -12.785 -0.361 1.00 0.00 C ATOM 224 O ARG A 16 28.499 -12.145 -0.561 1.00 0.00 O ATOM 225 CB ARG A 16 27.759 -15.268 -0.650 1.00 0.00 C ATOM 226 CG ARG A 16 27.231 -16.493 -1.402 1.00 0.00 C ATOM 227 CD ARG A 16 25.738 -16.668 -1.115 1.00 0.00 C ATOM 228 NE ARG A 16 25.393 -17.997 -1.697 1.00 0.00 N ATOM 229 CZ ARG A 16 24.145 -18.366 -1.791 1.00 0.00 C ATOM 230 NH1 ARG A 16 23.566 -18.414 -2.960 1.00 0.00 N ATOM 231 NH2 ARG A 16 23.476 -18.691 -0.719 1.00 0.00 N ATOM 0 H ARG A 16 28.607 -13.335 -2.619 1.00 0.00 H new ATOM 0 HA ARG A 16 26.042 -14.064 -1.257 1.00 0.00 H new ATOM 0 HB2 ARG A 16 28.845 -15.218 -0.734 1.00 0.00 H new ATOM 0 HB3 ARG A 16 27.525 -15.352 0.411 1.00 0.00 H new ATOM 0 HG2 ARG A 16 27.394 -16.373 -2.473 1.00 0.00 H new ATOM 0 HG3 ARG A 16 27.778 -17.384 -1.094 1.00 0.00 H new ATOM 0 HD2 ARG A 16 25.535 -16.640 -0.044 1.00 0.00 H new ATOM 0 HD3 ARG A 16 25.151 -15.871 -1.572 1.00 0.00 H new ATOM 0 HE ARG A 16 26.134 -18.618 -2.022 1.00 0.00 H new ATOM 0 HH11 ARG A 16 24.089 -18.163 -3.799 1.00 0.00 H new ATOM 0 HH12 ARG A 16 22.590 -18.702 -3.034 1.00 0.00 H new ATOM 0 HH21 ARG A 16 23.929 -18.657 0.194 1.00 0.00 H new ATOM 0 HH22 ARG A 16 22.500 -18.979 -0.794 1.00 0.00 H new ATOM 245 N CYS A 17 26.662 -12.462 0.599 1.00 0.00 N ATOM 246 CA CYS A 17 26.959 -11.289 1.472 1.00 0.00 C ATOM 247 C CYS A 17 27.007 -11.719 2.941 1.00 0.00 C ATOM 248 O CYS A 17 26.365 -12.669 3.341 1.00 0.00 O ATOM 249 CB CYS A 17 25.802 -10.317 1.241 1.00 0.00 C ATOM 250 SG CYS A 17 25.945 -9.585 -0.408 1.00 0.00 S ATOM 0 H CYS A 17 25.798 -12.958 0.817 1.00 0.00 H new ATOM 0 HA CYS A 17 27.924 -10.839 1.239 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.850 -10.839 1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.814 -9.534 2.000 1.00 0.00 H new ATOM 255 N ILE A 18 27.760 -11.021 3.747 1.00 0.00 N ATOM 256 CA ILE A 18 27.845 -11.384 5.191 1.00 0.00 C ATOM 257 C ILE A 18 27.013 -10.404 6.025 1.00 0.00 C ATOM 258 O ILE A 18 26.612 -9.359 5.552 1.00 0.00 O ATOM 259 CB ILE A 18 29.329 -11.274 5.544 1.00 0.00 C ATOM 260 CG1 ILE A 18 29.775 -9.815 5.439 1.00 0.00 C ATOM 261 CG2 ILE A 18 30.149 -12.127 4.573 1.00 0.00 C ATOM 262 CD1 ILE A 18 31.269 -9.714 5.750 1.00 0.00 C ATOM 0 H ILE A 18 28.320 -10.215 3.468 1.00 0.00 H new ATOM 0 HA ILE A 18 27.458 -12.383 5.393 1.00 0.00 H new ATOM 0 HB ILE A 18 29.485 -11.628 6.563 1.00 0.00 H new ATOM 0 HG12 ILE A 18 29.575 -9.434 4.438 1.00 0.00 H new ATOM 0 HG13 ILE A 18 29.206 -9.199 6.135 1.00 0.00 H new ATOM 0 HG21 ILE A 18 31.207 -12.049 4.824 1.00 0.00 H new ATOM 0 HG22 ILE A 18 29.834 -13.168 4.648 1.00 0.00 H new ATOM 0 HG23 ILE A 18 29.991 -11.773 3.554 1.00 0.00 H new ATOM 0 HD11 ILE A 18 31.587 -8.674 5.675 1.00 0.00 H new ATOM 0 HD12 ILE A 18 31.456 -10.079 6.760 1.00 0.00 H new ATOM 0 HD13 ILE A 18 31.831 -10.317 5.037 1.00 0.00 H new ATOM 274 N GLY A 19 26.748 -10.734 7.260 1.00 0.00 N ATOM 275 CA GLY A 19 25.939 -9.822 8.119 1.00 0.00 C ATOM 276 C GLY A 19 26.505 -8.402 8.042 1.00 0.00 C ATOM 277 O GLY A 19 25.774 -7.436 7.946 1.00 0.00 O ATOM 0 H GLY A 19 27.056 -11.595 7.711 1.00 0.00 H new ATOM 0 HA2 GLY A 19 24.899 -9.827 7.793 1.00 0.00 H new ATOM 0 HA3 GLY A 19 25.951 -10.173 9.151 1.00 0.00 H new ATOM 281 N LEU A 20 27.802 -8.266 8.085 1.00 0.00 N ATOM 282 CA LEU A 20 28.415 -6.907 8.018 1.00 0.00 C ATOM 283 C LEU A 20 27.856 -6.127 6.823 1.00 0.00 C ATOM 284 O LEU A 20 27.677 -4.927 6.882 1.00 0.00 O ATOM 285 CB LEU A 20 29.912 -7.159 7.841 1.00 0.00 C ATOM 286 CG LEU A 20 30.676 -5.839 7.979 1.00 0.00 C ATOM 287 CD1 LEU A 20 30.433 -4.978 6.738 1.00 0.00 C ATOM 288 CD2 LEU A 20 30.190 -5.093 9.224 1.00 0.00 C ATOM 0 H LEU A 20 28.465 -9.037 8.164 1.00 0.00 H new ATOM 0 HA LEU A 20 28.202 -6.314 8.908 1.00 0.00 H new ATOM 0 HB2 LEU A 20 30.261 -7.873 8.587 1.00 0.00 H new ATOM 0 HB3 LEU A 20 30.103 -7.601 6.863 1.00 0.00 H new ATOM 0 HG LEU A 20 31.742 -6.045 8.075 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.976 -4.038 6.835 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.782 -5.509 5.853 1.00 0.00 H new ATOM 0 HD13 LEU A 20 29.367 -4.772 6.641 1.00 0.00 H new ATOM 0 HD21 LEU A 20 30.735 -4.154 9.321 1.00 0.00 H new ATOM 0 HD22 LEU A 20 29.124 -4.886 9.131 1.00 0.00 H new ATOM 0 HD23 LEU A 20 30.365 -5.707 10.108 1.00 0.00 H new ATOM 300 N ARG A 21 27.581 -6.799 5.738 1.00 0.00 N ATOM 301 CA ARG A 21 27.038 -6.094 4.541 1.00 0.00 C ATOM 302 C ARG A 21 25.508 -6.059 4.588 1.00 0.00 C ATOM 303 O ARG A 21 24.874 -6.943 5.128 1.00 0.00 O ATOM 304 CB ARG A 21 27.512 -6.923 3.346 1.00 0.00 C ATOM 305 CG ARG A 21 29.038 -6.871 3.257 1.00 0.00 C ATOM 306 CD ARG A 21 29.493 -7.536 1.956 1.00 0.00 C ATOM 307 NE ARG A 21 29.556 -6.429 0.962 1.00 0.00 N ATOM 308 CZ ARG A 21 30.149 -6.616 -0.185 1.00 0.00 C ATOM 309 NH1 ARG A 21 29.998 -7.746 -0.820 1.00 0.00 N ATOM 310 NH2 ARG A 21 30.895 -5.675 -0.696 1.00 0.00 N ATOM 0 H ARG A 21 27.709 -7.805 5.628 1.00 0.00 H new ATOM 0 HA ARG A 21 27.377 -5.060 4.487 1.00 0.00 H new ATOM 0 HB2 ARG A 21 27.179 -7.955 3.452 1.00 0.00 H new ATOM 0 HB3 ARG A 21 27.071 -6.539 2.426 1.00 0.00 H new ATOM 0 HG2 ARG A 21 29.380 -5.837 3.289 1.00 0.00 H new ATOM 0 HG3 ARG A 21 29.481 -7.380 4.113 1.00 0.00 H new ATOM 0 HD2 ARG A 21 30.465 -8.015 2.076 1.00 0.00 H new ATOM 0 HD3 ARG A 21 28.793 -8.310 1.642 1.00 0.00 H new ATOM 0 HE ARG A 21 29.136 -5.525 1.178 1.00 0.00 H new ATOM 0 HH11 ARG A 21 29.417 -8.482 -0.420 1.00 0.00 H new ATOM 0 HH12 ARG A 21 30.461 -7.893 -1.717 1.00 0.00 H new ATOM 0 HH21 ARG A 21 31.015 -4.793 -0.199 1.00 0.00 H new ATOM 0 HH22 ARG A 21 31.358 -5.822 -1.593 1.00 0.00 H new ATOM 324 N HIS A 22 24.912 -5.047 4.020 1.00 0.00 N ATOM 325 CA HIS A 22 23.423 -4.958 4.024 1.00 0.00 C ATOM 326 C HIS A 22 22.883 -5.226 2.616 1.00 0.00 C ATOM 327 O HIS A 22 23.460 -4.808 1.632 1.00 0.00 O ATOM 328 CB HIS A 22 23.110 -3.526 4.457 1.00 0.00 C ATOM 329 CG HIS A 22 23.727 -3.265 5.804 1.00 0.00 C ATOM 330 ND1 HIS A 22 23.118 -3.661 6.985 1.00 0.00 N ATOM 331 CD2 HIS A 22 24.896 -2.648 6.174 1.00 0.00 C ATOM 332 CE1 HIS A 22 23.916 -3.282 7.999 1.00 0.00 C ATOM 333 NE2 HIS A 22 25.014 -2.660 7.560 1.00 0.00 N ATOM 0 H HIS A 22 25.391 -4.277 3.553 1.00 0.00 H new ATOM 0 HA HIS A 22 22.964 -5.689 4.689 1.00 0.00 H new ATOM 0 HB2 HIS A 22 23.499 -2.819 3.724 1.00 0.00 H new ATOM 0 HB3 HIS A 22 22.031 -3.376 4.504 1.00 0.00 H new ATOM 0 HD2 HIS A 22 25.615 -2.218 5.492 1.00 0.00 H new ATOM 0 HE1 HIS A 22 23.696 -3.459 9.041 1.00 0.00 H new ATOM 0 HE2 HIS A 22 25.775 -2.276 8.121 1.00 0.00 H new ATOM 341 N LYS A 23 21.786 -5.925 2.510 1.00 0.00 N ATOM 342 CA LYS A 23 21.224 -6.220 1.160 1.00 0.00 C ATOM 343 C LYS A 23 19.795 -5.685 1.039 1.00 0.00 C ATOM 344 O LYS A 23 18.918 -6.050 1.797 1.00 0.00 O ATOM 345 CB LYS A 23 21.233 -7.745 1.052 1.00 0.00 C ATOM 346 CG LYS A 23 20.753 -8.162 -0.340 1.00 0.00 C ATOM 347 CD LYS A 23 20.352 -9.639 -0.321 1.00 0.00 C ATOM 348 CE LYS A 23 19.793 -10.036 -1.689 1.00 0.00 C ATOM 349 NZ LYS A 23 19.432 -11.475 -1.551 1.00 0.00 N ATOM 0 H LYS A 23 21.256 -6.303 3.295 1.00 0.00 H new ATOM 0 HA LYS A 23 21.803 -5.747 0.367 1.00 0.00 H new ATOM 0 HB2 LYS A 23 22.238 -8.127 1.231 1.00 0.00 H new ATOM 0 HB3 LYS A 23 20.587 -8.178 1.816 1.00 0.00 H new ATOM 0 HG2 LYS A 23 19.905 -7.548 -0.643 1.00 0.00 H new ATOM 0 HG3 LYS A 23 21.543 -7.998 -1.073 1.00 0.00 H new ATOM 0 HD2 LYS A 23 21.215 -10.258 -0.076 1.00 0.00 H new ATOM 0 HD3 LYS A 23 19.605 -9.814 0.453 1.00 0.00 H new ATOM 0 HE2 LYS A 23 18.923 -9.434 -1.951 1.00 0.00 H new ATOM 0 HE3 LYS A 23 20.532 -9.888 -2.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 19.450 -11.929 -2.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 20.116 -11.946 -0.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 18.478 -11.556 -1.145 1.00 0.00 H new ATOM 363 N ILE A 24 19.555 -4.829 0.084 1.00 0.00 N ATOM 364 CA ILE A 24 18.182 -4.277 -0.099 1.00 0.00 C ATOM 365 C ILE A 24 17.485 -4.994 -1.260 1.00 0.00 C ATOM 366 O ILE A 24 16.317 -4.786 -1.521 1.00 0.00 O ATOM 367 CB ILE A 24 18.388 -2.798 -0.430 1.00 0.00 C ATOM 368 CG1 ILE A 24 19.097 -2.671 -1.780 1.00 0.00 C ATOM 369 CG2 ILE A 24 19.242 -2.146 0.657 1.00 0.00 C ATOM 370 CD1 ILE A 24 18.957 -1.238 -2.298 1.00 0.00 C ATOM 0 H ILE A 24 20.251 -4.487 -0.579 1.00 0.00 H new ATOM 0 HA ILE A 24 17.558 -4.411 0.785 1.00 0.00 H new ATOM 0 HB ILE A 24 17.420 -2.299 -0.479 1.00 0.00 H new ATOM 0 HG12 ILE A 24 20.151 -2.930 -1.675 1.00 0.00 H new ATOM 0 HG13 ILE A 24 18.667 -3.371 -2.496 1.00 0.00 H new ATOM 0 HG21 ILE A 24 19.389 -1.092 0.421 1.00 0.00 H new ATOM 0 HG22 ILE A 24 18.737 -2.236 1.619 1.00 0.00 H new ATOM 0 HG23 ILE A 24 20.210 -2.645 0.707 1.00 0.00 H new ATOM 0 HD11 ILE A 24 19.462 -1.148 -3.260 1.00 0.00 H new ATOM 0 HD12 ILE A 24 17.901 -0.996 -2.419 1.00 0.00 H new ATOM 0 HD13 ILE A 24 19.408 -0.548 -1.585 1.00 0.00 H new ATOM 382 N GLY A 25 18.199 -5.835 -1.958 1.00 0.00 N ATOM 383 CA GLY A 25 17.589 -6.568 -3.103 1.00 0.00 C ATOM 384 C GLY A 25 18.629 -7.512 -3.708 1.00 0.00 C ATOM 385 O GLY A 25 19.720 -7.660 -3.193 1.00 0.00 O ATOM 0 H GLY A 25 19.182 -6.046 -1.784 1.00 0.00 H new ATOM 0 HA2 GLY A 25 16.720 -7.133 -2.767 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.239 -5.863 -3.857 1.00 0.00 H new ATOM 389 N THR A 26 18.304 -8.152 -4.796 1.00 0.00 N ATOM 390 CA THR A 26 19.280 -9.086 -5.429 1.00 0.00 C ATOM 391 C THR A 26 19.767 -8.520 -6.766 1.00 0.00 C ATOM 392 O THR A 26 19.026 -8.441 -7.726 1.00 0.00 O ATOM 393 CB THR A 26 18.502 -10.385 -5.645 1.00 0.00 C ATOM 394 OG1 THR A 26 18.002 -10.848 -4.398 1.00 0.00 O ATOM 395 CG2 THR A 26 19.430 -11.440 -6.249 1.00 0.00 C ATOM 0 H THR A 26 17.407 -8.070 -5.275 1.00 0.00 H new ATOM 0 HA THR A 26 20.165 -9.239 -4.811 1.00 0.00 H new ATOM 0 HB THR A 26 17.670 -10.204 -6.325 1.00 0.00 H new ATOM 0 HG1 THR A 26 17.502 -11.679 -4.535 1.00 0.00 H new ATOM 0 HG21 THR A 26 18.876 -12.366 -6.403 1.00 0.00 H new ATOM 0 HG22 THR A 26 19.813 -11.083 -7.205 1.00 0.00 H new ATOM 0 HG23 THR A 26 20.263 -11.624 -5.570 1.00 0.00 H new ATOM 403 N CYS A 27 21.011 -8.129 -6.837 1.00 0.00 N ATOM 404 CA CYS A 27 21.546 -7.572 -8.114 1.00 0.00 C ATOM 405 C CYS A 27 21.289 -8.552 -9.259 1.00 0.00 C ATOM 406 O CYS A 27 20.803 -8.186 -10.311 1.00 0.00 O ATOM 407 CB CYS A 27 23.048 -7.410 -7.875 1.00 0.00 C ATOM 408 SG CYS A 27 23.792 -6.532 -9.272 1.00 0.00 S ATOM 0 H CYS A 27 21.679 -8.171 -6.068 1.00 0.00 H new ATOM 0 HA CYS A 27 21.073 -6.629 -8.387 1.00 0.00 H new ATOM 0 HB2 CYS A 27 23.222 -6.859 -6.951 1.00 0.00 H new ATOM 0 HB3 CYS A 27 23.515 -8.388 -7.756 1.00 0.00 H new ATOM 413 N GLY A 28 21.609 -9.795 -9.053 1.00 0.00 N ATOM 414 CA GLY A 28 21.387 -10.817 -10.113 1.00 0.00 C ATOM 415 C GLY A 28 21.115 -12.165 -9.447 1.00 0.00 C ATOM 416 O GLY A 28 20.810 -12.232 -8.272 1.00 0.00 O ATOM 0 H GLY A 28 22.018 -10.152 -8.190 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.545 -10.531 -10.743 1.00 0.00 H new ATOM 0 HA3 GLY A 28 22.261 -10.885 -10.761 1.00 0.00 H new ATOM 420 N SER A 29 21.223 -13.241 -10.175 1.00 0.00 N ATOM 421 CA SER A 29 20.969 -14.570 -9.555 1.00 0.00 C ATOM 422 C SER A 29 22.265 -15.140 -8.977 1.00 0.00 C ATOM 423 O SER A 29 22.266 -15.662 -7.880 1.00 0.00 O ATOM 424 CB SER A 29 20.423 -15.455 -10.679 1.00 0.00 C ATOM 425 OG SER A 29 19.054 -15.149 -10.896 1.00 0.00 O ATOM 0 H SER A 29 21.474 -13.258 -11.164 1.00 0.00 H new ATOM 0 HA SER A 29 20.261 -14.508 -8.728 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.993 -15.293 -11.594 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.535 -16.507 -10.416 1.00 0.00 H new ATOM 0 HG SER A 29 18.703 -15.713 -11.616 1.00 0.00 H new ATOM 431 N PRO A 30 23.336 -15.013 -9.717 1.00 0.00 N ATOM 432 CA PRO A 30 24.631 -15.515 -9.232 1.00 0.00 C ATOM 433 C PRO A 30 25.263 -14.482 -8.297 1.00 0.00 C ATOM 434 O PRO A 30 26.392 -14.620 -7.875 1.00 0.00 O ATOM 435 CB PRO A 30 25.457 -15.673 -10.502 1.00 0.00 C ATOM 436 CG PRO A 30 24.861 -14.712 -11.487 1.00 0.00 C ATOM 437 CD PRO A 30 23.447 -14.407 -11.048 1.00 0.00 C ATOM 0 HA PRO A 30 24.554 -16.445 -8.669 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.507 -15.446 -10.318 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.412 -16.696 -10.875 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.452 -13.797 -11.531 1.00 0.00 H new ATOM 0 HG3 PRO A 30 24.864 -15.142 -12.488 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.266 -13.333 -11.011 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.717 -14.830 -11.739 1.00 0.00 H new ATOM 445 N PHE A 31 24.536 -13.444 -7.969 1.00 0.00 N ATOM 446 CA PHE A 31 25.093 -12.400 -7.061 1.00 0.00 C ATOM 447 C PHE A 31 23.965 -11.718 -6.281 1.00 0.00 C ATOM 448 O PHE A 31 22.799 -11.887 -6.578 1.00 0.00 O ATOM 449 CB PHE A 31 25.778 -11.380 -7.977 1.00 0.00 C ATOM 450 CG PHE A 31 26.801 -12.066 -8.852 1.00 0.00 C ATOM 451 CD1 PHE A 31 27.945 -12.633 -8.279 1.00 0.00 C ATOM 452 CD2 PHE A 31 26.609 -12.128 -10.238 1.00 0.00 C ATOM 453 CE1 PHE A 31 28.897 -13.261 -9.090 1.00 0.00 C ATOM 454 CE2 PHE A 31 27.561 -12.757 -11.049 1.00 0.00 C ATOM 455 CZ PHE A 31 28.705 -13.324 -10.475 1.00 0.00 C ATOM 0 H PHE A 31 23.583 -13.276 -8.291 1.00 0.00 H new ATOM 0 HA PHE A 31 25.784 -12.828 -6.335 1.00 0.00 H new ATOM 0 HB2 PHE A 31 25.034 -10.881 -8.598 1.00 0.00 H new ATOM 0 HB3 PHE A 31 26.261 -10.609 -7.377 1.00 0.00 H new ATOM 0 HD1 PHE A 31 28.093 -12.586 -7.210 1.00 0.00 H new ATOM 0 HD2 PHE A 31 25.727 -11.691 -10.681 1.00 0.00 H new ATOM 0 HE1 PHE A 31 29.780 -13.697 -8.647 1.00 0.00 H new ATOM 0 HE2 PHE A 31 27.413 -12.805 -12.118 1.00 0.00 H new ATOM 0 HZ PHE A 31 29.439 -13.810 -11.101 1.00 0.00 H new ATOM 465 N LYS A 32 24.307 -10.938 -5.295 1.00 0.00 N ATOM 466 CA LYS A 32 23.264 -10.228 -4.501 1.00 0.00 C ATOM 467 C LYS A 32 23.633 -8.748 -4.373 1.00 0.00 C ATOM 468 O LYS A 32 24.781 -8.379 -4.496 1.00 0.00 O ATOM 469 CB LYS A 32 23.273 -10.899 -3.130 1.00 0.00 C ATOM 470 CG LYS A 32 22.911 -12.377 -3.279 1.00 0.00 C ATOM 471 CD LYS A 32 22.905 -13.040 -1.900 1.00 0.00 C ATOM 472 CE LYS A 32 22.585 -14.528 -2.050 1.00 0.00 C ATOM 473 NZ LYS A 32 22.870 -15.115 -0.710 1.00 0.00 N ATOM 0 H LYS A 32 25.268 -10.760 -5.003 1.00 0.00 H new ATOM 0 HA LYS A 32 22.280 -10.281 -4.968 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.257 -10.800 -2.672 1.00 0.00 H new ATOM 0 HB3 LYS A 32 22.562 -10.405 -2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.932 -12.478 -3.747 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.629 -12.875 -3.931 1.00 0.00 H new ATOM 0 HD2 LYS A 32 23.875 -12.913 -1.419 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.166 -12.561 -1.258 1.00 0.00 H new ATOM 0 HE2 LYS A 32 21.545 -14.682 -2.336 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.200 -14.989 -2.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 22.940 -16.149 -0.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 23.768 -14.735 -0.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 22.101 -14.871 -0.054 1.00 0.00 H new ATOM 487 N CYS A 33 22.675 -7.898 -4.126 1.00 0.00 N ATOM 488 CA CYS A 33 22.993 -6.445 -3.994 1.00 0.00 C ATOM 489 C CYS A 33 23.441 -6.128 -2.564 1.00 0.00 C ATOM 490 O CYS A 33 22.704 -6.317 -1.616 1.00 0.00 O ATOM 491 CB CYS A 33 21.690 -5.716 -4.330 1.00 0.00 C ATOM 492 SG CYS A 33 21.984 -3.930 -4.319 1.00 0.00 S ATOM 0 H CYS A 33 21.692 -8.142 -4.010 1.00 0.00 H new ATOM 0 HA CYS A 33 23.806 -6.140 -4.653 1.00 0.00 H new ATOM 0 HB2 CYS A 33 21.326 -6.030 -5.308 1.00 0.00 H new ATOM 0 HB3 CYS A 33 20.918 -5.974 -3.605 1.00 0.00 H new ATOM 497 N CYS A 34 24.646 -5.650 -2.402 1.00 0.00 N ATOM 498 CA CYS A 34 25.141 -5.327 -1.033 1.00 0.00 C ATOM 499 C CYS A 34 26.060 -4.102 -1.075 1.00 0.00 C ATOM 500 O CYS A 34 26.630 -3.777 -2.096 1.00 0.00 O ATOM 501 CB CYS A 34 25.923 -6.565 -0.594 1.00 0.00 C ATOM 502 SG CYS A 34 24.777 -7.939 -0.322 1.00 0.00 S ATOM 0 H CYS A 34 25.308 -5.470 -3.157 1.00 0.00 H new ATOM 0 HA CYS A 34 24.328 -5.090 -0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.656 -6.834 -1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.477 -6.353 0.321 1.00 0.00 H new ATOM 507 N LYS A 35 26.208 -3.423 0.030 1.00 0.00 N ATOM 508 CA LYS A 35 27.092 -2.222 0.053 1.00 0.00 C ATOM 509 C LYS A 35 28.019 -2.271 1.270 1.00 0.00 C ATOM 510 O LYS A 35 27.510 -2.254 2.379 1.00 0.00 O ATOM 511 CB LYS A 35 26.139 -1.032 0.152 1.00 0.00 C ATOM 512 CG LYS A 35 26.942 0.269 0.105 1.00 0.00 C ATOM 513 CD LYS A 35 25.983 1.457 -0.003 1.00 0.00 C ATOM 514 CE LYS A 35 25.271 1.417 -1.356 1.00 0.00 C ATOM 515 NZ LYS A 35 24.336 2.577 -1.328 1.00 0.00 N ATOM 516 OXT LYS A 35 29.222 -2.324 1.073 1.00 0.00 O ATOM 0 H LYS A 35 25.756 -3.647 0.917 1.00 0.00 H new ATOM 0 HA LYS A 35 27.730 -2.161 -0.829 1.00 0.00 H new ATOM 0 HB2 LYS A 35 25.421 -1.058 -0.667 1.00 0.00 H new ATOM 0 HB3 LYS A 35 25.568 -1.086 1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 35 27.555 0.363 1.001 1.00 0.00 H new ATOM 0 HG3 LYS A 35 27.622 0.258 -0.747 1.00 0.00 H new ATOM 0 HD2 LYS A 35 25.253 1.423 0.805 1.00 0.00 H new ATOM 0 HD3 LYS A 35 26.533 2.392 0.103 1.00 0.00 H new ATOM 0 HE2 LYS A 35 25.981 1.501 -2.179 1.00 0.00 H new ATOM 0 HE3 LYS A 35 24.733 0.479 -1.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 23.808 2.619 -2.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 23.669 2.466 -0.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 24.877 3.456 -1.203 1.00 0.00 H new