USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 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= 0.806 K(o=0.81,f=-5.2!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= -0.164 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 31.483 19.892 18.076 1.00 0.00 N ATOM 62 CA ASN A 6 30.608 19.656 16.918 1.00 0.00 C ATOM 63 C ASN A 6 29.253 20.329 17.141 1.00 0.00 C ATOM 64 O ASN A 6 28.901 20.707 18.260 1.00 0.00 O ATOM 65 CB ASN A 6 30.405 18.134 16.729 1.00 0.00 C ATOM 66 CG ASN A 6 30.085 17.691 15.310 1.00 0.00 C ATOM 67 OD1 ASN A 6 28.960 17.350 14.973 1.00 0.00 O ATOM 68 ND2 ASN A 6 31.078 17.626 14.458 1.00 0.00 N ATOM 0 HA ASN A 6 31.072 20.077 16.026 1.00 0.00 H new ATOM 0 HB2 ASN A 6 31.309 17.620 17.057 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.597 17.808 17.384 1.00 0.00 H new ATOM 0 HD21 ASN A 6 30.915 17.290 13.509 1.00 0.00 H new ATOM 0 HD22 ASN A 6 32.015 17.912 14.744 1.00 0.00 H new ATOM 75 N LEU A 7 28.476 20.438 16.069 1.00 0.00 N ATOM 76 CA LEU A 7 27.188 21.094 16.062 1.00 0.00 C ATOM 77 C LEU A 7 26.121 20.271 15.367 1.00 0.00 C ATOM 78 O LEU A 7 25.023 20.218 15.896 1.00 0.00 O ATOM 79 CB LEU A 7 27.399 22.457 15.423 1.00 0.00 C ATOM 80 CG LEU A 7 26.244 23.368 15.769 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.766 24.806 15.833 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.128 23.373 14.721 1.00 0.00 C ATOM 0 H LEU A 7 28.739 20.059 15.159 1.00 0.00 H new ATOM 0 HA LEU A 7 26.809 21.210 17.077 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.335 22.892 15.773 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.481 22.353 14.341 1.00 0.00 H new ATOM 0 HG LEU A 7 25.837 23.001 16.711 1.00 0.00 H new ATOM 0 HD11 LEU A 7 25.946 25.480 16.082 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.540 24.878 16.597 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.184 25.085 14.866 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.334 24.049 15.038 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.529 23.707 13.764 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.725 22.366 14.614 1.00 0.00 H new ATOM 94 N ARG A 8 26.440 19.507 14.323 1.00 0.00 N ATOM 95 CA ARG A 8 25.546 18.449 13.825 1.00 0.00 C ATOM 96 C ARG A 8 25.196 17.473 14.954 1.00 0.00 C ATOM 97 O ARG A 8 24.019 17.260 15.214 1.00 0.00 O ATOM 98 CB ARG A 8 26.196 17.776 12.599 1.00 0.00 C ATOM 99 CG ARG A 8 25.499 16.509 12.074 1.00 0.00 C ATOM 100 CD ARG A 8 24.062 16.740 11.589 1.00 0.00 C ATOM 101 NE ARG A 8 23.496 15.504 11.010 1.00 0.00 N ATOM 102 CZ ARG A 8 23.614 15.074 9.767 1.00 0.00 C ATOM 103 NH1 ARG A 8 24.285 15.692 8.842 1.00 0.00 N ATOM 104 NH2 ARG A 8 23.055 13.966 9.396 1.00 0.00 N ATOM 0 H ARG A 8 27.312 19.597 13.801 1.00 0.00 H new ATOM 0 HA ARG A 8 24.597 18.869 13.493 1.00 0.00 H new ATOM 0 HB2 ARG A 8 26.238 18.505 11.790 1.00 0.00 H new ATOM 0 HB3 ARG A 8 27.225 17.521 12.853 1.00 0.00 H new ATOM 0 HG2 ARG A 8 26.086 16.098 11.253 1.00 0.00 H new ATOM 0 HG3 ARG A 8 25.488 15.759 12.865 1.00 0.00 H new ATOM 0 HD2 ARG A 8 23.442 17.073 12.421 1.00 0.00 H new ATOM 0 HD3 ARG A 8 24.049 17.535 10.843 1.00 0.00 H new ATOM 0 HE ARG A 8 22.952 14.916 11.642 1.00 0.00 H new ATOM 0 HH11 ARG A 8 24.763 16.567 9.057 1.00 0.00 H new ATOM 0 HH12 ARG A 8 24.334 15.302 7.901 1.00 0.00 H new ATOM 0 HH21 ARG A 8 22.517 13.417 10.066 1.00 0.00 H new ATOM 0 HH22 ARG A 8 23.152 13.643 8.433 1.00 0.00 H new ATOM 118 N ALA A 9 26.195 16.995 15.706 1.00 0.00 N ATOM 119 CA ALA A 9 26.060 16.168 16.902 1.00 0.00 C ATOM 120 C ALA A 9 25.470 16.913 18.116 1.00 0.00 C ATOM 121 O ALA A 9 25.033 16.269 19.072 1.00 0.00 O ATOM 122 CB ALA A 9 27.438 15.592 17.235 1.00 0.00 C ATOM 0 H ALA A 9 27.171 17.188 15.480 1.00 0.00 H new ATOM 0 HA ALA A 9 25.343 15.377 16.683 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.366 14.969 18.126 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.792 14.990 16.399 1.00 0.00 H new ATOM 0 HB3 ALA A 9 28.139 16.407 17.418 1.00 0.00 H new ATOM 128 N CYS A 10 25.447 18.248 18.097 1.00 0.00 N ATOM 129 CA CYS A 10 24.807 19.059 19.131 1.00 0.00 C ATOM 130 C CYS A 10 23.321 19.262 18.821 1.00 0.00 C ATOM 131 O CYS A 10 22.475 19.015 19.672 1.00 0.00 O ATOM 132 CB CYS A 10 25.533 20.399 19.261 1.00 0.00 C ATOM 133 SG CYS A 10 25.201 21.262 20.816 1.00 0.00 S ATOM 0 H CYS A 10 25.877 18.800 17.355 1.00 0.00 H new ATOM 0 HA CYS A 10 24.874 18.535 20.084 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.606 20.230 19.172 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.241 21.042 18.430 1.00 0.00 H new ATOM 138 N GLU A 11 22.984 19.614 17.581 1.00 0.00 N ATOM 139 CA GLU A 11 21.620 19.724 17.068 1.00 0.00 C ATOM 140 C GLU A 11 20.805 18.451 17.360 1.00 0.00 C ATOM 141 O GLU A 11 19.750 18.518 17.992 1.00 0.00 O ATOM 142 CB GLU A 11 21.660 20.021 15.558 1.00 0.00 C ATOM 143 CG GLU A 11 21.825 21.524 15.285 1.00 0.00 C ATOM 144 CD GLU A 11 20.462 22.221 15.281 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.712 22.124 14.276 1.00 0.00 O ATOM 146 OE2 GLU A 11 20.059 22.812 16.309 1.00 0.00 O ATOM 0 H GLU A 11 23.685 19.840 16.876 1.00 0.00 H new ATOM 0 HA GLU A 11 21.121 20.547 17.579 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.484 19.474 15.100 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.742 19.664 15.091 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.466 21.970 16.046 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.319 21.673 14.325 1.00 0.00 H new ATOM 153 N LEU A 12 21.357 17.281 17.014 1.00 0.00 N ATOM 154 CA LEU A 12 20.747 15.964 17.248 1.00 0.00 C ATOM 155 C LEU A 12 20.823 15.491 18.715 1.00 0.00 C ATOM 156 O LEU A 12 20.207 14.490 19.083 1.00 0.00 O ATOM 157 CB LEU A 12 21.310 14.955 16.220 1.00 0.00 C ATOM 158 CG LEU A 12 22.819 14.632 16.328 1.00 0.00 C ATOM 159 CD1 LEU A 12 23.108 13.507 17.318 1.00 0.00 C ATOM 160 CD2 LEU A 12 23.356 14.176 14.967 1.00 0.00 C ATOM 0 H LEU A 12 22.264 17.222 16.551 1.00 0.00 H new ATOM 0 HA LEU A 12 19.673 16.046 17.084 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.753 14.023 16.316 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.114 15.341 15.220 1.00 0.00 H new ATOM 0 HG LEU A 12 23.302 15.547 16.671 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.181 13.321 17.355 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.756 13.795 18.309 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.594 12.600 16.999 1.00 0.00 H new ATOM 0 HD21 LEU A 12 24.419 13.951 15.052 1.00 0.00 H new ATOM 0 HD22 LEU A 12 22.820 13.283 14.645 1.00 0.00 H new ATOM 0 HD23 LEU A 12 23.211 14.970 14.234 1.00 0.00 H new ATOM 172 N SER A 13 21.538 16.226 19.573 1.00 0.00 N ATOM 173 CA SER A 13 21.489 16.064 21.033 1.00 0.00 C ATOM 174 C SER A 13 20.458 16.988 21.694 1.00 0.00 C ATOM 175 O SER A 13 19.806 16.591 22.662 1.00 0.00 O ATOM 176 CB SER A 13 22.883 16.268 21.628 1.00 0.00 C ATOM 177 OG SER A 13 22.900 15.918 22.998 1.00 0.00 O ATOM 0 H SER A 13 22.177 16.961 19.270 1.00 0.00 H new ATOM 0 HA SER A 13 21.161 15.046 21.242 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.608 15.662 21.084 1.00 0.00 H new ATOM 0 HB3 SER A 13 23.185 17.309 21.510 1.00 0.00 H new ATOM 0 HG SER A 13 23.801 16.054 23.359 1.00 0.00 H new ATOM 183 N CYS A 14 20.253 18.193 21.155 1.00 0.00 N ATOM 184 CA CYS A 14 19.383 19.231 21.717 1.00 0.00 C ATOM 185 C CYS A 14 17.933 19.168 21.228 1.00 0.00 C ATOM 186 O CYS A 14 17.034 19.611 21.949 1.00 0.00 O ATOM 187 CB CYS A 14 20.006 20.595 21.421 1.00 0.00 C ATOM 188 SG CYS A 14 21.601 20.840 22.234 1.00 0.00 S ATOM 0 H CYS A 14 20.703 18.483 20.287 1.00 0.00 H new ATOM 0 HA CYS A 14 19.318 19.059 22.791 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.134 20.703 20.344 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.319 21.378 21.740 1.00 0.00 H new ATOM 193 N ARG A 15 17.666 18.539 20.073 1.00 0.00 N ATOM 194 CA ARG A 15 16.307 18.270 19.571 1.00 0.00 C ATOM 195 C ARG A 15 15.468 17.483 20.586 1.00 0.00 C ATOM 196 O ARG A 15 14.249 17.633 20.636 1.00 0.00 O ATOM 197 CB ARG A 15 16.418 17.500 18.237 1.00 0.00 C ATOM 198 CG ARG A 15 15.219 17.745 17.305 1.00 0.00 C ATOM 199 CD ARG A 15 15.553 18.725 16.167 1.00 0.00 C ATOM 200 NE ARG A 15 16.059 20.016 16.672 1.00 0.00 N ATOM 201 CZ ARG A 15 17.090 20.708 16.220 1.00 0.00 C ATOM 202 NH1 ARG A 15 17.714 20.406 15.119 1.00 0.00 N ATOM 203 NH2 ARG A 15 17.525 21.735 16.888 1.00 0.00 N ATOM 0 H ARG A 15 18.399 18.197 19.451 1.00 0.00 H new ATOM 0 HA ARG A 15 15.795 19.219 19.412 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.335 17.796 17.727 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.499 16.433 18.444 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.893 16.796 16.880 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.385 18.138 17.886 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.299 18.276 15.511 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.661 18.897 15.565 1.00 0.00 H new ATOM 0 HE ARG A 15 15.555 20.421 17.461 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.412 19.605 14.565 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.505 20.970 14.810 1.00 0.00 H new ATOM 0 HH21 ARG A 15 17.071 22.006 17.760 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.321 22.270 16.540 1.00 0.00 H new ATOM 217 N SER A 16 16.142 16.745 21.470 1.00 0.00 N ATOM 218 CA SER A 16 15.570 15.973 22.574 1.00 0.00 C ATOM 219 C SER A 16 14.962 16.817 23.708 1.00 0.00 C ATOM 220 O SER A 16 14.140 16.304 24.467 1.00 0.00 O ATOM 221 CB SER A 16 16.646 15.058 23.155 1.00 0.00 C ATOM 222 OG SER A 16 17.292 14.332 22.121 1.00 0.00 O ATOM 0 H SER A 16 17.158 16.666 21.432 1.00 0.00 H new ATOM 0 HA SER A 16 14.742 15.409 22.145 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.378 15.650 23.704 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.197 14.366 23.868 1.00 0.00 H new ATOM 0 HG SER A 16 17.980 13.752 22.509 1.00 0.00 H new ATOM 228 N LEU A 17 15.290 18.113 23.812 1.00 0.00 N ATOM 229 CA LEU A 17 14.576 19.100 24.631 1.00 0.00 C ATOM 230 C LEU A 17 13.533 19.878 23.809 1.00 0.00 C ATOM 231 O LEU A 17 12.790 20.697 24.345 1.00 0.00 O ATOM 232 CB LEU A 17 15.624 20.099 25.133 1.00 0.00 C ATOM 233 CG LEU A 17 16.651 19.590 26.145 1.00 0.00 C ATOM 234 CD1 LEU A 17 17.900 20.441 26.365 1.00 0.00 C ATOM 235 CD2 LEU A 17 15.979 19.462 27.503 1.00 0.00 C ATOM 0 H LEU A 17 16.084 18.514 23.313 1.00 0.00 H new ATOM 0 HA LEU A 17 14.055 18.587 25.439 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.165 20.483 24.268 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.098 20.942 25.581 1.00 0.00 H new ATOM 0 HG LEU A 17 16.995 18.652 25.708 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.540 19.963 27.106 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.444 20.539 25.425 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.609 21.429 26.720 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.702 19.099 28.234 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.603 20.436 27.816 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.149 18.759 27.434 1.00 0.00 H new ATOM 247 N GLY A 18 13.565 19.709 22.485 1.00 0.00 N ATOM 248 CA GLY A 18 13.076 20.683 21.516 1.00 0.00 C ATOM 249 C GLY A 18 14.010 21.885 21.300 1.00 0.00 C ATOM 250 O GLY A 18 13.605 22.819 20.609 1.00 0.00 O ATOM 0 H GLY A 18 13.942 18.867 22.049 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.922 20.181 20.561 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.103 21.048 21.845 1.00 0.00 H new ATOM 254 N LEU A 19 15.235 21.895 21.846 1.00 0.00 N ATOM 255 CA LEU A 19 16.133 23.066 21.837 1.00 0.00 C ATOM 256 C LEU A 19 16.863 23.220 20.493 1.00 0.00 C ATOM 257 O LEU A 19 16.824 22.356 19.612 1.00 0.00 O ATOM 258 CB LEU A 19 17.164 23.017 22.995 1.00 0.00 C ATOM 259 CG LEU A 19 16.708 23.130 24.464 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.412 24.084 25.419 1.00 0.00 C ATOM 261 CD2 LEU A 19 15.214 23.450 24.621 1.00 0.00 C ATOM 0 H LEU A 19 15.637 21.082 22.312 1.00 0.00 H new ATOM 0 HA LEU A 19 15.495 23.937 21.983 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.708 22.077 22.900 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.881 23.819 22.820 1.00 0.00 H new ATOM 0 HG LEU A 19 16.993 22.120 24.760 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.949 24.021 26.404 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.465 23.812 25.495 1.00 0.00 H new ATOM 0 HD13 LEU A 19 17.327 25.104 25.043 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.965 23.514 25.680 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.993 24.402 24.138 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.622 22.661 24.157 1.00 0.00 H new ATOM 273 N LEU A 20 17.595 24.326 20.393 1.00 0.00 N ATOM 274 CA LEU A 20 18.531 24.631 19.308 1.00 0.00 C ATOM 275 C LEU A 20 19.945 24.267 19.770 1.00 0.00 C ATOM 276 O LEU A 20 20.364 24.737 20.828 1.00 0.00 O ATOM 277 CB LEU A 20 18.391 26.122 18.970 1.00 0.00 C ATOM 278 CG LEU A 20 19.168 26.600 17.736 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.474 26.139 16.457 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.224 28.129 17.718 1.00 0.00 C ATOM 0 H LEU A 20 17.553 25.067 21.093 1.00 0.00 H new ATOM 0 HA LEU A 20 18.319 24.055 18.407 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.334 26.344 18.820 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.720 26.703 19.831 1.00 0.00 H new ATOM 0 HG LEU A 20 20.173 26.181 17.786 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.038 26.486 15.591 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.422 25.050 16.443 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.465 26.551 16.422 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.777 28.463 16.840 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.211 28.530 17.683 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.724 28.485 18.618 1.00 0.00 H new ATOM 292 N GLY A 21 20.663 23.423 19.026 1.00 0.00 N ATOM 293 CA GLY A 21 22.001 22.961 19.403 1.00 0.00 C ATOM 294 C GLY A 21 23.101 23.816 18.789 1.00 0.00 C ATOM 295 O GLY A 21 23.204 23.900 17.567 1.00 0.00 O ATOM 0 H GLY A 21 20.331 23.039 18.141 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.096 22.976 20.489 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.128 21.926 19.086 1.00 0.00 H new ATOM 299 N LYS A 22 23.940 24.427 19.623 1.00 0.00 N ATOM 300 CA LYS A 22 25.098 25.246 19.243 1.00 0.00 C ATOM 301 C LYS A 22 26.327 24.829 20.040 1.00 0.00 C ATOM 302 O LYS A 22 26.229 24.436 21.200 1.00 0.00 O ATOM 303 CB LYS A 22 24.823 26.744 19.491 1.00 0.00 C ATOM 304 CG LYS A 22 23.695 27.373 18.660 1.00 0.00 C ATOM 305 CD LYS A 22 23.907 27.226 17.151 1.00 0.00 C ATOM 306 CE LYS A 22 22.865 28.009 16.343 1.00 0.00 C ATOM 307 NZ LYS A 22 22.836 27.551 14.935 1.00 0.00 N ATOM 0 H LYS A 22 23.828 24.363 20.635 1.00 0.00 H new ATOM 0 HA LYS A 22 25.278 25.089 18.180 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.587 26.879 20.547 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.742 27.298 19.297 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.748 26.909 18.935 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.616 28.431 18.908 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.906 27.576 16.890 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.858 26.171 16.880 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.880 27.881 16.792 1.00 0.00 H new ATOM 0 HE3 LYS A 22 23.096 29.074 16.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 22.124 28.095 14.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 23.771 27.696 14.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 22.593 26.540 14.904 1.00 0.00 H new ATOM 321 N CYS A 23 27.499 25.005 19.440 1.00 0.00 N ATOM 322 CA CYS A 23 28.727 25.091 20.231 1.00 0.00 C ATOM 323 C CYS A 23 28.857 26.499 20.836 1.00 0.00 C ATOM 324 O CYS A 23 28.830 27.490 20.104 1.00 0.00 O ATOM 325 CB CYS A 23 29.945 24.681 19.403 1.00 0.00 C ATOM 326 SG CYS A 23 31.481 24.749 20.363 1.00 0.00 S ATOM 0 H CYS A 23 27.628 25.090 18.432 1.00 0.00 H new ATOM 0 HA CYS A 23 28.677 24.384 21.059 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.800 23.669 19.024 1.00 0.00 H new ATOM 0 HB3 CYS A 23 30.031 25.337 18.537 1.00 0.00 H new ATOM 0 HG CYS A 23 32.479 24.389 19.611 1.00 0.00 H new ATOM 331 N ILE A 24 28.977 26.577 22.162 1.00 0.00 N ATOM 332 CA ILE A 24 29.094 27.809 22.953 1.00 0.00 C ATOM 333 C ILE A 24 30.273 27.647 23.914 1.00 0.00 C ATOM 334 O ILE A 24 30.314 26.697 24.697 1.00 0.00 O ATOM 335 CB ILE A 24 27.776 28.089 23.714 1.00 0.00 C ATOM 336 CG1 ILE A 24 26.557 28.295 22.782 1.00 0.00 C ATOM 337 CG2 ILE A 24 27.900 29.285 24.675 1.00 0.00 C ATOM 338 CD1 ILE A 24 26.605 29.523 21.858 1.00 0.00 C ATOM 0 H ILE A 24 28.997 25.741 22.746 1.00 0.00 H new ATOM 0 HA ILE A 24 29.274 28.664 22.302 1.00 0.00 H new ATOM 0 HB ILE A 24 27.596 27.185 24.296 1.00 0.00 H new ATOM 0 HG12 ILE A 24 26.446 27.405 22.163 1.00 0.00 H new ATOM 0 HG13 ILE A 24 25.662 28.367 23.400 1.00 0.00 H new ATOM 0 HG21 ILE A 24 26.950 29.442 25.185 1.00 0.00 H new ATOM 0 HG22 ILE A 24 28.678 29.081 25.411 1.00 0.00 H new ATOM 0 HG23 ILE A 24 28.160 30.180 24.110 1.00 0.00 H new ATOM 0 HD11 ILE A 24 25.698 29.560 21.255 1.00 0.00 H new ATOM 0 HD12 ILE A 24 26.678 30.429 22.460 1.00 0.00 H new ATOM 0 HD13 ILE A 24 27.474 29.452 21.203 1.00 0.00 H new ATOM 350 N GLY A 25 31.252 28.553 23.851 1.00 0.00 N ATOM 351 CA GLY A 25 32.470 28.472 24.670 1.00 0.00 C ATOM 352 C GLY A 25 33.228 27.139 24.546 1.00 0.00 C ATOM 353 O GLY A 25 33.653 26.584 25.565 1.00 0.00 O ATOM 0 H GLY A 25 31.225 29.364 23.232 1.00 0.00 H new ATOM 0 HA2 GLY A 25 33.139 29.285 24.387 1.00 0.00 H new ATOM 0 HA3 GLY A 25 32.202 28.629 25.715 1.00 0.00 H new ATOM 357 N GLU A 26 33.360 26.615 23.319 1.00 0.00 N ATOM 358 CA GLU A 26 33.998 25.323 22.978 1.00 0.00 C ATOM 359 C GLU A 26 33.318 24.083 23.609 1.00 0.00 C ATOM 360 O GLU A 26 33.955 23.055 23.843 1.00 0.00 O ATOM 361 CB GLU A 26 35.526 25.378 23.181 1.00 0.00 C ATOM 362 CG GLU A 26 36.176 26.638 22.582 1.00 0.00 C ATOM 363 CD GLU A 26 37.703 26.558 22.481 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.364 25.950 23.359 1.00 0.00 O ATOM 365 OE2 GLU A 26 38.289 27.188 21.572 1.00 0.00 O ATOM 0 H GLU A 26 33.010 27.100 22.493 1.00 0.00 H new ATOM 0 HA GLU A 26 33.831 25.174 21.911 1.00 0.00 H new ATOM 0 HB2 GLU A 26 35.745 25.337 24.248 1.00 0.00 H new ATOM 0 HB3 GLU A 26 35.977 24.495 22.729 1.00 0.00 H new ATOM 0 HG2 GLU A 26 35.764 26.810 21.588 1.00 0.00 H new ATOM 0 HG3 GLU A 26 35.906 27.500 23.192 1.00 0.00 H new ATOM 372 N GLU A 27 32.009 24.159 23.872 1.00 0.00 N ATOM 373 CA GLU A 27 31.189 23.076 24.436 1.00 0.00 C ATOM 374 C GLU A 27 29.771 23.065 23.826 1.00 0.00 C ATOM 375 O GLU A 27 29.189 24.123 23.585 1.00 0.00 O ATOM 376 CB GLU A 27 31.151 23.271 25.963 1.00 0.00 C ATOM 377 CG GLU A 27 30.493 22.123 26.733 1.00 0.00 C ATOM 378 CD GLU A 27 30.642 22.332 28.243 1.00 0.00 C ATOM 379 OE1 GLU A 27 29.865 23.115 28.839 1.00 0.00 O ATOM 380 OE2 GLU A 27 31.539 21.715 28.872 1.00 0.00 O ATOM 0 H GLU A 27 31.470 25.006 23.692 1.00 0.00 H new ATOM 0 HA GLU A 27 31.626 22.107 24.195 1.00 0.00 H new ATOM 0 HB2 GLU A 27 32.171 23.398 26.326 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.616 24.194 26.186 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.437 22.061 26.471 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.949 21.176 26.445 1.00 0.00 H new ATOM 387 N CYS A 28 29.180 21.892 23.575 1.00 0.00 N ATOM 388 CA CYS A 28 27.805 21.782 23.073 1.00 0.00 C ATOM 389 C CYS A 28 26.767 22.196 24.134 1.00 0.00 C ATOM 390 O CYS A 28 26.735 21.639 25.239 1.00 0.00 O ATOM 391 CB CYS A 28 27.539 20.353 22.574 1.00 0.00 C ATOM 392 SG CYS A 28 25.796 19.949 22.255 1.00 0.00 S ATOM 0 H CYS A 28 29.640 20.992 23.714 1.00 0.00 H new ATOM 0 HA CYS A 28 27.699 22.475 22.239 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.104 20.196 21.655 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.928 19.651 23.311 1.00 0.00 H new ATOM 397 N LYS A 29 25.879 23.125 23.758 1.00 0.00 N ATOM 398 CA LYS A 29 24.748 23.642 24.538 1.00 0.00 C ATOM 399 C LYS A 29 23.455 23.663 23.719 1.00 0.00 C ATOM 400 O LYS A 29 23.465 23.868 22.505 1.00 0.00 O ATOM 401 CB LYS A 29 25.067 25.073 25.008 1.00 0.00 C ATOM 402 CG LYS A 29 26.074 25.163 26.161 1.00 0.00 C ATOM 403 CD LYS A 29 25.574 24.460 27.430 1.00 0.00 C ATOM 404 CE LYS A 29 26.337 24.978 28.647 1.00 0.00 C ATOM 405 NZ LYS A 29 25.873 24.327 29.891 1.00 0.00 N ATOM 0 H LYS A 29 25.936 23.565 22.839 1.00 0.00 H new ATOM 0 HA LYS A 29 24.599 22.980 25.391 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.454 25.640 24.162 1.00 0.00 H new ATOM 0 HB3 LYS A 29 24.139 25.554 25.317 1.00 0.00 H new ATOM 0 HG2 LYS A 29 27.019 24.717 25.850 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.274 26.211 26.384 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.506 24.637 27.557 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.710 23.383 27.337 1.00 0.00 H new ATOM 0 HE2 LYS A 29 27.403 24.795 28.515 1.00 0.00 H new ATOM 0 HE3 LYS A 29 26.206 26.057 28.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 26.410 24.700 30.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 24.861 24.522 30.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 26.021 23.300 29.821 1.00 0.00 H new ATOM 419 N CYS A 30 22.326 23.528 24.410 1.00 0.00 N ATOM 420 CA CYS A 30 20.992 23.623 23.909 1.00 0.00 C ATOM 421 C CYS A 30 20.432 24.953 24.421 1.00 0.00 C ATOM 422 O CYS A 30 20.424 25.203 25.635 1.00 0.00 O ATOM 423 CB CYS A 30 20.288 22.385 24.455 1.00 0.00 C ATOM 424 SG CYS A 30 21.123 20.793 24.205 1.00 0.00 S ATOM 0 H CYS A 30 22.341 23.335 25.411 1.00 0.00 H new ATOM 0 HA CYS A 30 20.881 23.633 22.825 1.00 0.00 H new ATOM 0 HB2 CYS A 30 20.136 22.525 25.525 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.300 22.326 23.998 1.00 0.00 H new ATOM 429 N VAL A 31 19.986 25.818 23.513 1.00 0.00 N ATOM 430 CA VAL A 31 19.332 27.084 23.877 1.00 0.00 C ATOM 431 C VAL A 31 17.825 27.047 23.599 1.00 0.00 C ATOM 432 O VAL A 31 17.406 26.423 22.618 1.00 0.00 O ATOM 433 CB VAL A 31 19.970 28.325 23.251 1.00 0.00 C ATOM 434 CG1 VAL A 31 21.428 28.492 23.695 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.902 28.300 21.721 1.00 0.00 C ATOM 0 H VAL A 31 20.065 25.667 22.507 1.00 0.00 H new ATOM 0 HA VAL A 31 19.487 27.178 24.952 1.00 0.00 H new ATOM 0 HB VAL A 31 19.390 29.177 23.606 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.850 29.384 23.231 1.00 0.00 H new ATOM 0 HG12 VAL A 31 21.469 28.593 24.780 1.00 0.00 H new ATOM 0 HG13 VAL A 31 22.003 27.618 23.390 1.00 0.00 H new ATOM 0 HG21 VAL A 31 20.367 29.201 21.321 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.430 27.423 21.348 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.860 28.258 21.404 1.00 0.00 H new ATOM 445 N PRO A 32 17.001 27.638 24.486 1.00 0.00 N ATOM 446 CA PRO A 32 15.563 27.429 24.496 1.00 0.00 C ATOM 447 C PRO A 32 14.907 28.110 23.308 1.00 0.00 C ATOM 448 O PRO A 32 14.821 29.340 23.217 1.00 0.00 O ATOM 449 CB PRO A 32 15.036 27.885 25.852 1.00 0.00 C ATOM 450 CG PRO A 32 16.158 28.751 26.413 1.00 0.00 C ATOM 451 CD PRO A 32 17.407 28.149 25.774 1.00 0.00 C ATOM 0 HA PRO A 32 15.312 26.375 24.378 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.109 28.450 25.750 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.823 27.037 26.503 1.00 0.00 H new ATOM 0 HG2 PRO A 32 16.032 29.800 26.144 1.00 0.00 H new ATOM 0 HG3 PRO A 32 16.199 28.704 27.501 1.00 0.00 H new ATOM 0 HD2 PRO A 32 18.188 28.901 25.665 1.00 0.00 H new ATOM 0 HD3 PRO A 32 17.816 27.353 26.396 1.00 0.00 H new ATOM 459 N TYR A 33 14.471 27.255 22.395 1.00 0.00 N ATOM 460 CA TYR A 33 14.018 27.586 21.048 1.00 0.00 C ATOM 461 C TYR A 33 12.557 27.184 20.805 1.00 0.00 C ATOM 462 O TYR A 33 12.085 26.171 21.371 1.00 0.00 O ATOM 463 CB TYR A 33 15.045 26.956 20.103 1.00 0.00 C ATOM 464 CG TYR A 33 14.588 26.691 18.691 1.00 0.00 C ATOM 465 CD1 TYR A 33 13.932 25.480 18.430 1.00 0.00 C ATOM 466 CD2 TYR A 33 14.870 27.593 17.652 1.00 0.00 C ATOM 467 CE1 TYR A 33 13.553 25.152 17.114 1.00 0.00 C ATOM 468 CE2 TYR A 33 14.471 27.284 16.333 1.00 0.00 C ATOM 469 CZ TYR A 33 13.824 26.056 16.063 1.00 0.00 C ATOM 470 OH TYR A 33 13.467 25.720 14.792 1.00 0.00 O ATOM 471 OXT TYR A 33 11.859 27.910 20.062 1.00 0.00 O ATOM 0 H TYR A 33 14.420 26.254 22.583 1.00 0.00 H new ATOM 0 HA TYR A 33 13.983 28.661 20.872 1.00 0.00 H new ATOM 0 HB2 TYR A 33 15.917 27.609 20.062 1.00 0.00 H new ATOM 0 HB3 TYR A 33 15.374 26.012 20.538 1.00 0.00 H new ATOM 0 HD1 TYR A 33 13.717 24.798 19.239 1.00 0.00 H new ATOM 0 HD2 TYR A 33 15.389 28.517 17.860 1.00 0.00 H new ATOM 0 HE1 TYR A 33 13.058 24.214 16.909 1.00 0.00 H new ATOM 0 HE2 TYR A 33 14.660 27.984 15.532 1.00 0.00 H new ATOM 0 HH TYR A 33 13.718 26.443 14.180 1.00 0.00 H new