USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 211 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 6 ASN : amide:sc= 0.718 K(o=0.72,f=-4.7!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 92:sc= 0.00116 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 159:sc= 1.25 (180deg=1.18) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 30.967 20.062 19.082 1.00 0.00 N ATOM 62 CA ASN A 6 30.263 19.826 17.829 1.00 0.00 C ATOM 63 C ASN A 6 28.992 20.651 17.752 1.00 0.00 C ATOM 64 O ASN A 6 28.578 21.283 18.725 1.00 0.00 O ATOM 65 CB ASN A 6 29.937 18.331 17.768 1.00 0.00 C ATOM 66 CG ASN A 6 30.013 17.771 16.365 1.00 0.00 C ATOM 67 OD1 ASN A 6 29.005 17.531 15.713 1.00 0.00 O ATOM 68 ND2 ASN A 6 31.210 17.576 15.873 1.00 0.00 N ATOM 0 HA ASN A 6 30.885 20.123 16.985 1.00 0.00 H new ATOM 0 HB2 ASN A 6 30.630 17.786 18.410 1.00 0.00 H new ATOM 0 HB3 ASN A 6 28.936 18.166 18.167 1.00 0.00 H new ATOM 0 HD21 ASN A 6 31.319 17.216 14.925 1.00 0.00 H new ATOM 0 HD22 ASN A 6 32.034 17.784 16.438 1.00 0.00 H new ATOM 75 N LEU A 7 28.344 20.600 16.593 1.00 0.00 N ATOM 76 CA LEU A 7 27.095 21.275 16.371 1.00 0.00 C ATOM 77 C LEU A 7 26.078 20.415 15.646 1.00 0.00 C ATOM 78 O LEU A 7 24.939 20.413 16.078 1.00 0.00 O ATOM 79 CB LEU A 7 27.415 22.574 15.657 1.00 0.00 C ATOM 80 CG LEU A 7 26.265 23.520 15.877 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.784 24.962 15.842 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.187 23.466 14.785 1.00 0.00 C ATOM 0 H LEU A 7 28.683 20.082 15.783 1.00 0.00 H new ATOM 0 HA LEU A 7 26.605 21.490 17.321 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.340 23.003 16.042 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.565 22.397 14.592 1.00 0.00 H new ATOM 0 HG LEU A 7 25.831 23.220 16.831 1.00 0.00 H new ATOM 0 HD11 LEU A 7 25.955 25.651 16.001 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.527 25.101 16.628 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.240 25.161 14.872 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.395 24.178 15.020 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.631 23.721 13.823 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.769 22.461 14.736 1.00 0.00 H new ATOM 94 N ARG A 8 26.460 19.591 14.672 1.00 0.00 N ATOM 95 CA ARG A 8 25.561 18.552 14.138 1.00 0.00 C ATOM 96 C ARG A 8 25.178 17.554 15.236 1.00 0.00 C ATOM 97 O ARG A 8 23.989 17.366 15.475 1.00 0.00 O ATOM 98 CB ARG A 8 26.187 17.915 12.887 1.00 0.00 C ATOM 99 CG ARG A 8 25.514 16.630 12.376 1.00 0.00 C ATOM 100 CD ARG A 8 24.025 16.739 12.008 1.00 0.00 C ATOM 101 NE ARG A 8 23.503 15.399 11.676 1.00 0.00 N ATOM 102 CZ ARG A 8 22.245 15.002 11.640 1.00 0.00 C ATOM 103 NH1 ARG A 8 21.231 15.788 11.841 1.00 0.00 N ATOM 104 NH2 ARG A 8 21.949 13.755 11.417 1.00 0.00 N ATOM 0 H ARG A 8 27.381 19.617 14.234 1.00 0.00 H new ATOM 0 HA ARG A 8 24.620 18.995 13.813 1.00 0.00 H new ATOM 0 HB2 ARG A 8 26.175 18.652 12.084 1.00 0.00 H new ATOM 0 HB3 ARG A 8 27.233 17.693 13.101 1.00 0.00 H new ATOM 0 HG2 ARG A 8 26.059 16.285 11.497 1.00 0.00 H new ATOM 0 HG3 ARG A 8 25.622 15.860 13.140 1.00 0.00 H new ATOM 0 HD2 ARG A 8 23.464 17.164 12.840 1.00 0.00 H new ATOM 0 HD3 ARG A 8 23.897 17.412 11.160 1.00 0.00 H new ATOM 0 HE ARG A 8 24.201 14.692 11.446 1.00 0.00 H new ATOM 0 HH11 ARG A 8 21.384 16.776 12.041 1.00 0.00 H new ATOM 0 HH12 ARG A 8 20.282 15.417 11.799 1.00 0.00 H new ATOM 0 HH21 ARG A 8 22.693 13.073 11.268 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.973 13.459 11.391 1.00 0.00 H new ATOM 118 N ALA A 9 26.151 17.024 15.985 1.00 0.00 N ATOM 119 CA ALA A 9 25.941 16.182 17.158 1.00 0.00 C ATOM 120 C ALA A 9 25.340 16.948 18.349 1.00 0.00 C ATOM 121 O ALA A 9 24.759 16.327 19.242 1.00 0.00 O ATOM 122 CB ALA A 9 27.264 15.505 17.528 1.00 0.00 C ATOM 0 H ALA A 9 27.138 17.177 15.781 1.00 0.00 H new ATOM 0 HA ALA A 9 25.201 15.423 16.904 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.117 14.873 18.404 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.606 14.894 16.693 1.00 0.00 H new ATOM 0 HB3 ALA A 9 28.012 16.266 17.751 1.00 0.00 H new ATOM 128 N CYS A 10 25.436 18.283 18.364 1.00 0.00 N ATOM 129 CA CYS A 10 24.738 19.099 19.353 1.00 0.00 C ATOM 130 C CYS A 10 23.256 19.208 18.980 1.00 0.00 C ATOM 131 O CYS A 10 22.399 18.763 19.729 1.00 0.00 O ATOM 132 CB CYS A 10 25.417 20.466 19.473 1.00 0.00 C ATOM 133 SG CYS A 10 25.170 21.290 21.063 1.00 0.00 S ATOM 0 H CYS A 10 25.993 18.818 17.698 1.00 0.00 H new ATOM 0 HA CYS A 10 24.791 18.627 20.334 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.487 20.342 19.305 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.043 21.114 18.680 1.00 0.00 H new ATOM 138 N GLU A 11 22.952 19.695 17.773 1.00 0.00 N ATOM 139 CA GLU A 11 21.611 19.826 17.201 1.00 0.00 C ATOM 140 C GLU A 11 20.769 18.557 17.353 1.00 0.00 C ATOM 141 O GLU A 11 19.658 18.618 17.878 1.00 0.00 O ATOM 142 CB GLU A 11 21.724 20.176 15.706 1.00 0.00 C ATOM 143 CG GLU A 11 21.845 21.685 15.469 1.00 0.00 C ATOM 144 CD GLU A 11 20.454 22.313 15.373 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.786 22.153 14.323 1.00 0.00 O ATOM 146 OE2 GLU A 11 19.968 22.893 16.368 1.00 0.00 O ATOM 0 H GLU A 11 23.676 20.026 17.135 1.00 0.00 H new ATOM 0 HA GLU A 11 21.107 20.619 17.753 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.593 19.673 15.282 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.848 19.797 15.179 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.405 22.145 16.283 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.402 21.874 14.551 1.00 0.00 H new ATOM 153 N LEU A 12 21.310 17.403 16.948 1.00 0.00 N ATOM 154 CA LEU A 12 20.580 16.136 16.930 1.00 0.00 C ATOM 155 C LEU A 12 20.329 15.565 18.332 1.00 0.00 C ATOM 156 O LEU A 12 19.419 14.750 18.496 1.00 0.00 O ATOM 157 CB LEU A 12 21.272 15.155 15.954 1.00 0.00 C ATOM 158 CG LEU A 12 22.687 14.666 16.344 1.00 0.00 C ATOM 159 CD1 LEU A 12 22.659 13.472 17.304 1.00 0.00 C ATOM 160 CD2 LEU A 12 23.435 14.196 15.097 1.00 0.00 C ATOM 0 H LEU A 12 22.273 17.324 16.622 1.00 0.00 H new ATOM 0 HA LEU A 12 19.574 16.316 16.551 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.630 14.281 15.838 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.336 15.635 14.978 1.00 0.00 H new ATOM 0 HG LEU A 12 23.174 15.512 16.829 1.00 0.00 H new ATOM 0 HD11 LEU A 12 23.680 13.173 17.542 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.140 13.754 18.220 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.137 12.639 16.833 1.00 0.00 H new ATOM 0 HD21 LEU A 12 24.431 13.853 15.378 1.00 0.00 H new ATOM 0 HD22 LEU A 12 22.887 13.377 14.631 1.00 0.00 H new ATOM 0 HD23 LEU A 12 23.522 15.022 14.392 1.00 0.00 H new ATOM 172 N SER A 13 21.082 16.024 19.339 1.00 0.00 N ATOM 173 CA SER A 13 20.861 15.688 20.749 1.00 0.00 C ATOM 174 C SER A 13 19.963 16.718 21.440 1.00 0.00 C ATOM 175 O SER A 13 19.026 16.359 22.144 1.00 0.00 O ATOM 176 CB SER A 13 22.205 15.553 21.467 1.00 0.00 C ATOM 177 OG SER A 13 22.024 14.963 22.745 1.00 0.00 O ATOM 0 H SER A 13 21.875 16.649 19.194 1.00 0.00 H new ATOM 0 HA SER A 13 20.340 14.732 20.797 1.00 0.00 H new ATOM 0 HB2 SER A 13 22.884 14.944 20.871 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.668 16.534 21.574 1.00 0.00 H new ATOM 0 HG SER A 13 22.892 14.881 23.193 1.00 0.00 H new ATOM 183 N CYS A 14 20.148 18.011 21.162 1.00 0.00 N ATOM 184 CA CYS A 14 19.300 19.085 21.681 1.00 0.00 C ATOM 185 C CYS A 14 17.858 19.001 21.163 1.00 0.00 C ATOM 186 O CYS A 14 16.931 19.412 21.864 1.00 0.00 O ATOM 187 CB CYS A 14 19.944 20.434 21.344 1.00 0.00 C ATOM 188 SG CYS A 14 21.541 20.699 22.150 1.00 0.00 S ATOM 0 H CYS A 14 20.902 18.345 20.562 1.00 0.00 H new ATOM 0 HA CYS A 14 19.229 18.976 22.763 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.076 20.504 20.264 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.263 21.234 21.634 1.00 0.00 H new ATOM 193 N ARG A 15 17.638 18.362 20.006 1.00 0.00 N ATOM 194 CA ARG A 15 16.314 18.003 19.479 1.00 0.00 C ATOM 195 C ARG A 15 15.505 17.153 20.464 1.00 0.00 C ATOM 196 O ARG A 15 14.278 17.202 20.470 1.00 0.00 O ATOM 197 CB ARG A 15 16.515 17.241 18.149 1.00 0.00 C ATOM 198 CG ARG A 15 15.374 17.486 17.152 1.00 0.00 C ATOM 199 CD ARG A 15 15.755 18.524 16.080 1.00 0.00 C ATOM 200 NE ARG A 15 16.178 19.815 16.665 1.00 0.00 N ATOM 201 CZ ARG A 15 17.214 20.561 16.315 1.00 0.00 C ATOM 202 NH1 ARG A 15 17.988 20.270 15.317 1.00 0.00 N ATOM 203 NH2 ARG A 15 17.508 21.648 16.957 1.00 0.00 N ATOM 0 H ARG A 15 18.399 18.072 19.392 1.00 0.00 H new ATOM 0 HA ARG A 15 15.742 18.917 19.318 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.459 17.547 17.698 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.591 16.173 18.354 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.108 16.546 16.668 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.490 17.829 17.690 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.562 18.126 15.465 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.903 18.690 15.421 1.00 0.00 H new ATOM 0 HE ARG A 15 15.604 20.173 17.428 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.811 19.433 14.761 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.774 20.878 15.087 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.937 21.943 17.749 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.311 22.208 16.671 1.00 0.00 H new ATOM 217 N SER A 16 16.178 16.439 21.365 1.00 0.00 N ATOM 218 CA SER A 16 15.546 15.677 22.446 1.00 0.00 C ATOM 219 C SER A 16 14.839 16.567 23.479 1.00 0.00 C ATOM 220 O SER A 16 13.799 16.163 23.999 1.00 0.00 O ATOM 221 CB SER A 16 16.565 14.781 23.148 1.00 0.00 C ATOM 222 OG SER A 16 17.135 13.872 22.218 1.00 0.00 O ATOM 0 H SER A 16 17.196 16.371 21.366 1.00 0.00 H new ATOM 0 HA SER A 16 14.781 15.062 21.973 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.348 15.391 23.599 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.083 14.232 23.957 1.00 0.00 H new ATOM 0 HG SER A 16 17.948 14.263 21.835 1.00 0.00 H new ATOM 228 N LEU A 17 15.311 17.800 23.731 1.00 0.00 N ATOM 229 CA LEU A 17 14.611 18.805 24.540 1.00 0.00 C ATOM 230 C LEU A 17 13.582 19.598 23.715 1.00 0.00 C ATOM 231 O LEU A 17 12.819 20.386 24.268 1.00 0.00 O ATOM 232 CB LEU A 17 15.669 19.790 25.050 1.00 0.00 C ATOM 233 CG LEU A 17 16.713 19.272 26.043 1.00 0.00 C ATOM 234 CD1 LEU A 17 17.986 20.098 26.203 1.00 0.00 C ATOM 235 CD2 LEU A 17 16.086 19.180 27.424 1.00 0.00 C ATOM 0 H LEU A 17 16.206 18.129 23.370 1.00 0.00 H new ATOM 0 HA LEU A 17 14.079 18.300 25.346 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.199 20.188 24.185 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.149 20.626 25.518 1.00 0.00 H new ATOM 0 HG LEU A 17 17.017 18.316 25.617 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.639 19.622 26.934 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.501 20.163 25.244 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.729 21.100 26.545 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.825 18.812 28.135 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.744 20.167 27.735 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.239 18.495 27.394 1.00 0.00 H new ATOM 247 N GLY A 18 13.637 19.475 22.385 1.00 0.00 N ATOM 248 CA GLY A 18 13.108 20.456 21.441 1.00 0.00 C ATOM 249 C GLY A 18 14.010 21.685 21.226 1.00 0.00 C ATOM 250 O GLY A 18 13.594 22.612 20.528 1.00 0.00 O ATOM 0 H GLY A 18 14.062 18.669 21.927 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.947 19.967 20.480 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.134 20.793 21.795 1.00 0.00 H new ATOM 254 N LEU A 19 15.227 21.707 21.790 1.00 0.00 N ATOM 255 CA LEU A 19 16.117 22.882 21.814 1.00 0.00 C ATOM 256 C LEU A 19 16.854 23.058 20.479 1.00 0.00 C ATOM 257 O LEU A 19 16.802 22.214 19.583 1.00 0.00 O ATOM 258 CB LEU A 19 17.150 22.790 22.965 1.00 0.00 C ATOM 259 CG LEU A 19 16.692 22.860 24.431 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.354 23.876 25.356 1.00 0.00 C ATOM 261 CD2 LEU A 19 15.180 23.100 24.612 1.00 0.00 C ATOM 0 H LEU A 19 15.630 20.892 22.252 1.00 0.00 H new ATOM 0 HA LEU A 19 15.481 23.751 21.982 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.688 21.850 22.840 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.872 23.593 22.815 1.00 0.00 H new ATOM 0 HG LEU A 19 17.012 21.861 24.727 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.920 23.798 26.353 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.424 23.676 25.410 1.00 0.00 H new ATOM 0 HD13 LEU A 19 17.192 24.881 24.967 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.942 23.136 25.675 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.903 24.046 24.146 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.624 22.288 24.143 1.00 0.00 H new ATOM 273 N LEU A 20 17.612 24.146 20.404 1.00 0.00 N ATOM 274 CA LEU A 20 18.566 24.445 19.335 1.00 0.00 C ATOM 275 C LEU A 20 19.983 24.104 19.813 1.00 0.00 C ATOM 276 O LEU A 20 20.372 24.534 20.896 1.00 0.00 O ATOM 277 CB LEU A 20 18.437 25.931 18.983 1.00 0.00 C ATOM 278 CG LEU A 20 19.161 26.319 17.685 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.294 25.986 16.471 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.454 27.816 17.667 1.00 0.00 C ATOM 0 H LEU A 20 17.579 24.877 21.115 1.00 0.00 H new ATOM 0 HA LEU A 20 18.360 23.850 18.445 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.381 26.184 18.890 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.836 26.527 19.804 1.00 0.00 H new ATOM 0 HG LEU A 20 20.093 25.756 17.642 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.821 26.267 15.559 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.086 24.916 16.455 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.356 26.537 16.532 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.967 28.075 16.741 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.518 28.371 17.731 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.087 28.073 18.517 1.00 0.00 H new ATOM 292 N GLY A 21 20.753 23.349 19.031 1.00 0.00 N ATOM 293 CA GLY A 21 22.131 22.982 19.362 1.00 0.00 C ATOM 294 C GLY A 21 23.142 24.006 18.855 1.00 0.00 C ATOM 295 O GLY A 21 23.120 24.365 17.676 1.00 0.00 O ATOM 0 H GLY A 21 20.435 22.970 18.139 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.228 22.883 20.443 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.358 22.007 18.931 1.00 0.00 H new ATOM 299 N LYS A 22 24.042 24.452 19.736 1.00 0.00 N ATOM 300 CA LYS A 22 25.141 25.392 19.454 1.00 0.00 C ATOM 301 C LYS A 22 26.475 24.891 20.005 1.00 0.00 C ATOM 302 O LYS A 22 26.529 24.304 21.080 1.00 0.00 O ATOM 303 CB LYS A 22 24.856 26.774 20.073 1.00 0.00 C ATOM 304 CG LYS A 22 23.529 27.428 19.673 1.00 0.00 C ATOM 305 CD LYS A 22 23.378 27.762 18.185 1.00 0.00 C ATOM 306 CE LYS A 22 24.353 28.849 17.726 1.00 0.00 C ATOM 307 NZ LYS A 22 24.032 29.291 16.351 1.00 0.00 N ATOM 0 H LYS A 22 24.027 24.156 20.712 1.00 0.00 H new ATOM 0 HA LYS A 22 25.207 25.471 18.369 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.877 26.675 21.158 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.668 27.448 19.798 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.715 26.763 19.962 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.410 28.347 20.247 1.00 0.00 H new ATOM 0 HD2 LYS A 22 23.541 26.860 17.595 1.00 0.00 H new ATOM 0 HD3 LYS A 22 22.357 28.089 17.991 1.00 0.00 H new ATOM 0 HE2 LYS A 22 24.305 29.699 18.407 1.00 0.00 H new ATOM 0 HE3 LYS A 22 25.374 28.468 17.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 24.704 30.028 16.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 24.100 28.482 15.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 23.065 29.674 16.326 1.00 0.00 H new ATOM 321 N CYS A 23 27.553 25.235 19.311 1.00 0.00 N ATOM 322 CA CYS A 23 28.925 25.151 19.834 1.00 0.00 C ATOM 323 C CYS A 23 29.391 26.535 20.324 1.00 0.00 C ATOM 324 O CYS A 23 29.592 27.443 19.509 1.00 0.00 O ATOM 325 CB CYS A 23 29.860 24.566 18.763 1.00 0.00 C ATOM 326 SG CYS A 23 31.634 24.806 19.073 1.00 0.00 S ATOM 0 H CYS A 23 27.506 25.586 18.355 1.00 0.00 H new ATOM 0 HA CYS A 23 28.951 24.479 20.692 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.664 23.497 18.676 1.00 0.00 H new ATOM 0 HB3 CYS A 23 29.611 25.015 17.801 1.00 0.00 H new ATOM 0 HG CYS A 23 32.320 24.271 18.107 1.00 0.00 H new ATOM 331 N ILE A 24 29.562 26.698 21.642 1.00 0.00 N ATOM 332 CA ILE A 24 29.951 27.958 22.300 1.00 0.00 C ATOM 333 C ILE A 24 30.971 27.670 23.409 1.00 0.00 C ATOM 334 O ILE A 24 30.746 26.810 24.259 1.00 0.00 O ATOM 335 CB ILE A 24 28.705 28.673 22.882 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.655 29.073 21.818 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.075 29.902 23.735 1.00 0.00 C ATOM 338 CD1 ILE A 24 28.099 30.148 20.818 1.00 0.00 C ATOM 0 H ILE A 24 29.430 25.933 22.304 1.00 0.00 H new ATOM 0 HA ILE A 24 30.408 28.617 21.561 1.00 0.00 H new ATOM 0 HB ILE A 24 28.244 27.923 23.525 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.370 28.180 21.261 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.761 29.427 22.331 1.00 0.00 H new ATOM 0 HG21 ILE A 24 28.166 30.366 24.118 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.703 29.590 24.569 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.618 30.621 23.121 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.288 30.352 20.119 1.00 0.00 H new ATOM 0 HD12 ILE A 24 28.353 31.062 21.355 1.00 0.00 H new ATOM 0 HD13 ILE A 24 28.972 29.795 20.268 1.00 0.00 H new ATOM 350 N GLY A 25 32.077 28.416 23.440 1.00 0.00 N ATOM 351 CA GLY A 25 33.045 28.382 24.541 1.00 0.00 C ATOM 352 C GLY A 25 33.718 27.019 24.760 1.00 0.00 C ATOM 353 O GLY A 25 34.016 26.672 25.905 1.00 0.00 O ATOM 0 H GLY A 25 32.329 29.067 22.696 1.00 0.00 H new ATOM 0 HA2 GLY A 25 33.817 29.127 24.351 1.00 0.00 H new ATOM 0 HA3 GLY A 25 32.539 28.674 25.461 1.00 0.00 H new ATOM 357 N GLU A 26 33.943 26.260 23.682 1.00 0.00 N ATOM 358 CA GLU A 26 34.452 24.875 23.678 1.00 0.00 C ATOM 359 C GLU A 26 33.544 23.863 24.403 1.00 0.00 C ATOM 360 O GLU A 26 34.012 22.856 24.942 1.00 0.00 O ATOM 361 CB GLU A 26 35.936 24.810 24.087 1.00 0.00 C ATOM 362 CG GLU A 26 36.821 25.702 23.205 1.00 0.00 C ATOM 363 CD GLU A 26 38.316 25.479 23.457 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.755 25.469 24.631 1.00 0.00 O ATOM 365 OE2 GLU A 26 39.090 25.355 22.471 1.00 0.00 O ATOM 0 H GLU A 26 33.768 26.608 22.739 1.00 0.00 H new ATOM 0 HA GLU A 26 34.411 24.539 22.642 1.00 0.00 H new ATOM 0 HB2 GLU A 26 36.038 25.116 25.128 1.00 0.00 H new ATOM 0 HB3 GLU A 26 36.284 23.779 24.023 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.599 25.504 22.156 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.577 26.748 23.391 1.00 0.00 H new ATOM 372 N GLU A 27 32.226 24.099 24.377 1.00 0.00 N ATOM 373 CA GLU A 27 31.187 23.195 24.881 1.00 0.00 C ATOM 374 C GLU A 27 29.914 23.216 24.000 1.00 0.00 C ATOM 375 O GLU A 27 29.515 24.258 23.476 1.00 0.00 O ATOM 376 CB GLU A 27 30.893 23.590 26.337 1.00 0.00 C ATOM 377 CG GLU A 27 30.018 22.603 27.114 1.00 0.00 C ATOM 378 CD GLU A 27 29.771 23.135 28.527 1.00 0.00 C ATOM 379 OE1 GLU A 27 28.994 24.104 28.672 1.00 0.00 O ATOM 380 OE2 GLU A 27 30.366 22.625 29.507 1.00 0.00 O ATOM 0 H GLU A 27 31.840 24.960 23.989 1.00 0.00 H new ATOM 0 HA GLU A 27 31.541 22.165 24.841 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.840 23.705 26.864 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.406 24.565 26.341 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.069 22.459 26.598 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.506 21.629 27.162 1.00 0.00 H new ATOM 387 N CYS A 28 29.252 22.066 23.839 1.00 0.00 N ATOM 388 CA CYS A 28 27.927 21.977 23.201 1.00 0.00 C ATOM 389 C CYS A 28 26.819 22.443 24.167 1.00 0.00 C ATOM 390 O CYS A 28 26.784 22.021 25.327 1.00 0.00 O ATOM 391 CB CYS A 28 27.695 20.544 22.689 1.00 0.00 C ATOM 392 SG CYS A 28 25.968 20.019 22.445 1.00 0.00 S ATOM 0 H CYS A 28 29.618 21.165 24.147 1.00 0.00 H new ATOM 0 HA CYS A 28 27.891 22.648 22.343 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.219 20.435 21.739 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.162 19.854 23.392 1.00 0.00 H new ATOM 397 N LYS A 29 25.910 23.298 23.685 1.00 0.00 N ATOM 398 CA LYS A 29 24.775 23.888 24.409 1.00 0.00 C ATOM 399 C LYS A 29 23.457 23.583 23.694 1.00 0.00 C ATOM 400 O LYS A 29 23.397 23.689 22.468 1.00 0.00 O ATOM 401 CB LYS A 29 24.916 25.423 24.458 1.00 0.00 C ATOM 402 CG LYS A 29 26.313 26.013 24.675 1.00 0.00 C ATOM 403 CD LYS A 29 26.930 25.740 26.048 1.00 0.00 C ATOM 404 CE LYS A 29 28.309 26.403 26.061 1.00 0.00 C ATOM 405 NZ LYS A 29 28.842 26.546 27.429 1.00 0.00 N ATOM 0 H LYS A 29 25.949 23.618 22.717 1.00 0.00 H new ATOM 0 HA LYS A 29 24.773 23.462 25.412 1.00 0.00 H new ATOM 0 HB2 LYS A 29 24.527 25.824 23.522 1.00 0.00 H new ATOM 0 HB3 LYS A 29 24.271 25.792 25.255 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.980 25.617 23.909 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.262 27.091 24.526 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.301 26.145 26.841 1.00 0.00 H new ATOM 0 HD3 LYS A 29 27.016 24.668 26.225 1.00 0.00 H new ATOM 0 HE2 LYS A 29 29.001 25.811 25.463 1.00 0.00 H new ATOM 0 HE3 LYS A 29 28.243 27.385 25.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 29.875 26.656 27.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 28.422 27.384 27.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 28.605 25.699 27.984 1.00 0.00 H new ATOM 419 N CYS A 30 22.376 23.353 24.434 1.00 0.00 N ATOM 420 CA CYS A 30 21.024 23.432 23.945 1.00 0.00 C ATOM 421 C CYS A 30 20.460 24.770 24.426 1.00 0.00 C ATOM 422 O CYS A 30 20.551 25.085 25.616 1.00 0.00 O ATOM 423 CB CYS A 30 20.298 22.199 24.462 1.00 0.00 C ATOM 424 SG CYS A 30 21.111 20.610 24.138 1.00 0.00 S ATOM 0 H CYS A 30 22.431 23.099 25.420 1.00 0.00 H new ATOM 0 HA CYS A 30 20.922 23.422 22.860 1.00 0.00 H new ATOM 0 HB2 CYS A 30 20.164 22.304 25.539 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.303 22.174 24.018 1.00 0.00 H new ATOM 429 N VAL A 31 19.888 25.563 23.521 1.00 0.00 N ATOM 430 CA VAL A 31 19.226 26.833 23.861 1.00 0.00 C ATOM 431 C VAL A 31 17.748 26.835 23.433 1.00 0.00 C ATOM 432 O VAL A 31 17.409 26.220 22.418 1.00 0.00 O ATOM 433 CB VAL A 31 19.982 28.066 23.355 1.00 0.00 C ATOM 434 CG1 VAL A 31 21.404 28.124 23.930 1.00 0.00 C ATOM 435 CG2 VAL A 31 20.066 28.126 21.827 1.00 0.00 C ATOM 0 H VAL A 31 19.868 25.346 22.525 1.00 0.00 H new ATOM 0 HA VAL A 31 19.249 26.907 24.948 1.00 0.00 H new ATOM 0 HB VAL A 31 19.406 28.925 23.701 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.914 29.010 23.552 1.00 0.00 H new ATOM 0 HG12 VAL A 31 21.355 28.170 25.018 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.955 27.233 23.629 1.00 0.00 H new ATOM 0 HG21 VAL A 31 20.612 29.020 21.527 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.585 27.242 21.456 1.00 0.00 H new ATOM 0 HG23 VAL A 31 19.060 28.158 21.408 1.00 0.00 H new ATOM 445 N PRO A 32 16.836 27.400 24.249 1.00 0.00 N ATOM 446 CA PRO A 32 15.428 27.023 24.214 1.00 0.00 C ATOM 447 C PRO A 32 14.650 27.587 23.030 1.00 0.00 C ATOM 448 O PRO A 32 14.442 28.797 22.895 1.00 0.00 O ATOM 449 CB PRO A 32 14.832 27.378 25.576 1.00 0.00 C ATOM 450 CG PRO A 32 15.811 28.397 26.142 1.00 0.00 C ATOM 451 CD PRO A 32 17.137 27.915 25.566 1.00 0.00 C ATOM 0 HA PRO A 32 15.346 25.950 24.041 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.830 27.796 25.478 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.750 26.501 26.218 1.00 0.00 H new ATOM 0 HG2 PRO A 32 15.573 29.412 25.824 1.00 0.00 H new ATOM 0 HG3 PRO A 32 15.815 28.397 27.232 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.858 28.731 25.511 1.00 0.00 H new ATOM 0 HD3 PRO A 32 17.578 27.142 26.196 1.00 0.00 H new ATOM 459 N TYR A 33 14.204 26.658 22.182 1.00 0.00 N ATOM 460 CA TYR A 33 13.420 26.945 20.965 1.00 0.00 C ATOM 461 C TYR A 33 11.939 26.574 21.102 1.00 0.00 C ATOM 462 O TYR A 33 11.599 25.619 21.838 1.00 0.00 O ATOM 463 CB TYR A 33 14.144 26.420 19.708 1.00 0.00 C ATOM 464 CG TYR A 33 14.996 27.501 19.047 1.00 0.00 C ATOM 465 CD1 TYR A 33 15.893 28.264 19.824 1.00 0.00 C ATOM 466 CD2 TYR A 33 14.837 27.811 17.680 1.00 0.00 C ATOM 467 CE1 TYR A 33 16.534 29.392 19.280 1.00 0.00 C ATOM 468 CE2 TYR A 33 15.528 28.903 17.113 1.00 0.00 C ATOM 469 CZ TYR A 33 16.335 29.726 17.926 1.00 0.00 C ATOM 470 OH TYR A 33 16.941 30.828 17.407 1.00 0.00 O ATOM 471 OXT TYR A 33 11.093 27.326 20.563 1.00 0.00 O ATOM 0 H TYR A 33 14.378 25.662 22.319 1.00 0.00 H new ATOM 0 HA TYR A 33 13.372 28.025 20.827 1.00 0.00 H new ATOM 0 HB2 TYR A 33 14.777 25.575 19.980 1.00 0.00 H new ATOM 0 HB3 TYR A 33 13.409 26.050 18.994 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.090 27.979 20.847 1.00 0.00 H new ATOM 0 HD2 TYR A 33 14.184 27.210 17.065 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.177 30.000 19.899 1.00 0.00 H new ATOM 0 HE2 TYR A 33 15.439 29.109 16.056 1.00 0.00 H new ATOM 0 HH TYR A 33 16.702 30.917 16.461 1.00 0.00 H new