USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 219 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= 0.0209 K(o=0.021,f=-3!) USER MOD Single : A 13 SER OG : rot 76:sc= 1.26 USER MOD Single : A 16 SER OG : rot 107:sc= 0.00107 USER MOD Single : A 22 LYS NZ :NH3+ 163:sc= -0.0183 (180deg=-0.217) USER MOD Single : A 23 CYS SG : rot 150:sc= 0.639 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 11.152 22.371 22.837 1.00 0.00 N ATOM 62 CA ASN A 6 10.537 22.109 21.530 1.00 0.00 C ATOM 63 C ASN A 6 11.638 22.017 20.469 1.00 0.00 C ATOM 64 O ASN A 6 12.310 23.018 20.208 1.00 0.00 O ATOM 65 CB ASN A 6 9.474 23.165 21.191 1.00 0.00 C ATOM 66 CG ASN A 6 8.769 22.780 19.906 1.00 0.00 C ATOM 67 OD1 ASN A 6 9.137 23.201 18.817 1.00 0.00 O ATOM 68 ND2 ASN A 6 7.804 21.896 19.977 1.00 0.00 N ATOM 0 HA ASN A 6 10.010 21.156 21.557 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.753 23.244 22.004 1.00 0.00 H new ATOM 0 HB3 ASN A 6 9.941 24.144 21.083 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.358 21.558 19.124 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.499 21.546 20.885 1.00 0.00 H new ATOM 75 N LEU A 7 11.841 20.842 19.854 1.00 0.00 N ATOM 76 CA LEU A 7 12.992 20.654 18.969 1.00 0.00 C ATOM 77 C LEU A 7 12.973 21.626 17.798 1.00 0.00 C ATOM 78 O LEU A 7 13.993 22.264 17.578 1.00 0.00 O ATOM 79 CB LEU A 7 13.176 19.198 18.524 1.00 0.00 C ATOM 80 CG LEU A 7 14.528 18.988 17.799 1.00 0.00 C ATOM 81 CD1 LEU A 7 14.995 17.553 18.039 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.454 19.158 16.281 1.00 0.00 C ATOM 0 H LEU A 7 11.236 20.027 19.952 1.00 0.00 H new ATOM 0 HA LEU A 7 13.876 20.891 19.561 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.123 18.542 19.393 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.359 18.914 17.860 1.00 0.00 H new ATOM 0 HG LEU A 7 15.202 19.745 18.201 1.00 0.00 H new ATOM 0 HD11 LEU A 7 15.947 17.391 17.534 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.119 17.385 19.109 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.253 16.858 17.646 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.441 18.995 15.848 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.752 18.434 15.868 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.116 20.167 16.044 1.00 0.00 H new ATOM 94 N ARG A 8 11.838 21.841 17.123 1.00 0.00 N ATOM 95 CA ARG A 8 11.738 22.796 16.003 1.00 0.00 C ATOM 96 C ARG A 8 12.130 24.217 16.409 1.00 0.00 C ATOM 97 O ARG A 8 12.819 24.909 15.662 1.00 0.00 O ATOM 98 CB ARG A 8 10.313 22.737 15.419 1.00 0.00 C ATOM 99 CG ARG A 8 10.161 23.510 14.099 1.00 0.00 C ATOM 100 CD ARG A 8 9.727 24.977 14.260 1.00 0.00 C ATOM 101 NE ARG A 8 9.863 25.687 12.975 1.00 0.00 N ATOM 102 CZ ARG A 8 9.553 26.941 12.705 1.00 0.00 C ATOM 103 NH1 ARG A 8 9.052 27.762 13.582 1.00 0.00 N ATOM 104 NH2 ARG A 8 9.746 27.406 11.510 1.00 0.00 N ATOM 0 H ARG A 8 10.963 21.361 17.334 1.00 0.00 H new ATOM 0 HA ARG A 8 12.453 22.506 15.234 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.039 21.695 15.255 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.612 23.140 16.150 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.112 23.483 13.566 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.431 22.996 13.474 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.693 25.024 14.603 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.337 25.464 15.020 1.00 0.00 H new ATOM 0 HE ARG A 8 10.243 25.143 12.201 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.880 27.446 14.536 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.832 28.722 13.315 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.135 26.803 10.785 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.508 28.374 11.295 1.00 0.00 H new ATOM 118 N ARG A 9 11.748 24.642 17.612 1.00 0.00 N ATOM 119 CA ARG A 9 12.038 25.981 18.142 1.00 0.00 C ATOM 120 C ARG A 9 13.520 26.180 18.449 1.00 0.00 C ATOM 121 O ARG A 9 14.068 27.253 18.175 1.00 0.00 O ATOM 122 CB ARG A 9 11.154 26.207 19.374 1.00 0.00 C ATOM 123 CG ARG A 9 10.784 27.681 19.542 1.00 0.00 C ATOM 124 CD ARG A 9 9.630 27.808 20.547 1.00 0.00 C ATOM 125 NE ARG A 9 10.038 27.523 21.938 1.00 0.00 N ATOM 126 CZ ARG A 9 9.318 26.975 22.901 1.00 0.00 C ATOM 127 NH1 ARG A 9 8.172 26.395 22.704 1.00 0.00 N ATOM 128 NH2 ARG A 9 9.729 27.000 24.135 1.00 0.00 N ATOM 0 H ARG A 9 11.219 24.058 18.260 1.00 0.00 H new ATOM 0 HA ARG A 9 11.806 26.728 17.383 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.245 25.612 19.284 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.676 25.859 20.265 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.648 28.246 19.891 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.492 28.105 18.581 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.220 28.817 20.495 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.831 27.124 20.262 1.00 0.00 H new ATOM 0 HE ARG A 9 10.993 27.781 22.186 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.781 26.345 21.763 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.664 25.990 23.490 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.616 27.446 24.368 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.164 26.573 24.869 1.00 0.00 H new ATOM 142 N CYS A 10 14.190 25.134 18.936 1.00 0.00 N ATOM 143 CA CYS A 10 15.645 25.126 19.073 1.00 0.00 C ATOM 144 C CYS A 10 16.367 24.903 17.738 1.00 0.00 C ATOM 145 O CYS A 10 17.455 25.443 17.573 1.00 0.00 O ATOM 146 CB CYS A 10 16.066 24.094 20.118 1.00 0.00 C ATOM 147 SG CYS A 10 16.395 24.820 21.747 1.00 0.00 S ATOM 0 H CYS A 10 13.740 24.272 19.245 1.00 0.00 H new ATOM 0 HA CYS A 10 15.948 26.116 19.413 1.00 0.00 H new ATOM 0 HB2 CYS A 10 15.282 23.343 20.214 1.00 0.00 H new ATOM 0 HB3 CYS A 10 16.961 23.578 19.770 1.00 0.00 H new ATOM 152 N GLU A 11 15.770 24.192 16.774 1.00 0.00 N ATOM 153 CA GLU A 11 16.317 23.994 15.424 1.00 0.00 C ATOM 154 C GLU A 11 16.679 25.345 14.815 1.00 0.00 C ATOM 155 O GLU A 11 17.828 25.605 14.474 1.00 0.00 O ATOM 156 CB GLU A 11 15.349 23.219 14.514 1.00 0.00 C ATOM 157 CG GLU A 11 16.067 22.420 13.417 1.00 0.00 C ATOM 158 CD GLU A 11 16.186 23.183 12.098 1.00 0.00 C ATOM 159 OE1 GLU A 11 17.176 23.918 11.886 1.00 0.00 O ATOM 160 OE2 GLU A 11 15.279 23.036 11.244 1.00 0.00 O ATOM 0 H GLU A 11 14.873 23.727 16.913 1.00 0.00 H new ATOM 0 HA GLU A 11 17.217 23.386 15.509 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.754 22.537 15.122 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.655 23.920 14.050 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.064 22.152 13.765 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.529 21.488 13.243 1.00 0.00 H new ATOM 167 N LEU A 12 15.685 26.231 14.837 1.00 0.00 N ATOM 168 CA LEU A 12 15.704 27.610 14.392 1.00 0.00 C ATOM 169 C LEU A 12 16.551 28.534 15.289 1.00 0.00 C ATOM 170 O LEU A 12 17.272 29.388 14.775 1.00 0.00 O ATOM 171 CB LEU A 12 14.221 28.001 14.344 1.00 0.00 C ATOM 172 CG LEU A 12 13.910 29.421 13.867 1.00 0.00 C ATOM 173 CD1 LEU A 12 14.576 29.783 12.540 1.00 0.00 C ATOM 174 CD2 LEU A 12 12.400 29.561 13.669 1.00 0.00 C ATOM 0 H LEU A 12 14.768 25.972 15.200 1.00 0.00 H new ATOM 0 HA LEU A 12 16.190 27.720 13.423 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.703 27.299 13.690 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.802 27.876 15.342 1.00 0.00 H new ATOM 0 HG LEU A 12 14.299 30.091 14.634 1.00 0.00 H new ATOM 0 HD11 LEU A 12 14.310 30.804 12.266 1.00 0.00 H new ATOM 0 HD12 LEU A 12 15.658 29.705 12.643 1.00 0.00 H new ATOM 0 HD13 LEU A 12 14.235 29.098 11.763 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.170 30.571 13.329 1.00 0.00 H new ATOM 0 HD22 LEU A 12 12.063 28.841 12.923 1.00 0.00 H new ATOM 0 HD23 LEU A 12 11.890 29.371 14.613 1.00 0.00 H new ATOM 186 N SER A 13 16.562 28.331 16.612 1.00 0.00 N ATOM 187 CA SER A 13 17.454 29.086 17.519 1.00 0.00 C ATOM 188 C SER A 13 18.939 28.836 17.199 1.00 0.00 C ATOM 189 O SER A 13 19.763 29.748 17.226 1.00 0.00 O ATOM 190 CB SER A 13 17.187 28.718 18.985 1.00 0.00 C ATOM 191 OG SER A 13 15.834 28.957 19.350 1.00 0.00 O ATOM 0 H SER A 13 15.966 27.652 17.084 1.00 0.00 H new ATOM 0 HA SER A 13 17.237 30.143 17.364 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.427 27.667 19.146 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.846 29.298 19.631 1.00 0.00 H new ATOM 0 HG SER A 13 15.266 28.247 18.984 1.00 0.00 H new ATOM 197 N CYS A 14 19.270 27.603 16.815 1.00 0.00 N ATOM 198 CA CYS A 14 20.598 27.136 16.419 1.00 0.00 C ATOM 199 C CYS A 14 21.063 27.565 15.020 1.00 0.00 C ATOM 200 O CYS A 14 22.213 27.337 14.649 1.00 0.00 O ATOM 201 CB CYS A 14 20.538 25.618 16.501 1.00 0.00 C ATOM 202 SG CYS A 14 20.671 24.933 18.170 1.00 0.00 S ATOM 0 H CYS A 14 18.575 26.858 16.769 1.00 0.00 H new ATOM 0 HA CYS A 14 21.331 27.590 17.086 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.599 25.283 16.061 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.341 25.205 15.891 1.00 0.00 H new ATOM 207 N ARG A 15 20.212 28.194 14.216 1.00 0.00 N ATOM 208 CA ARG A 15 20.584 28.640 12.861 1.00 0.00 C ATOM 209 C ARG A 15 21.254 29.997 12.806 1.00 0.00 C ATOM 210 O ARG A 15 22.007 30.250 11.869 1.00 0.00 O ATOM 211 CB ARG A 15 19.316 28.732 12.068 1.00 0.00 C ATOM 212 CG ARG A 15 18.789 27.349 11.694 1.00 0.00 C ATOM 213 CD ARG A 15 17.516 27.621 10.890 1.00 0.00 C ATOM 214 NE ARG A 15 16.606 26.476 10.790 1.00 0.00 N ATOM 215 CZ ARG A 15 15.450 26.532 10.160 1.00 0.00 C ATOM 216 NH1 ARG A 15 15.047 27.610 9.545 1.00 0.00 N ATOM 217 NH2 ARG A 15 14.642 25.515 10.139 1.00 0.00 N ATOM 0 H ARG A 15 19.250 28.412 14.475 1.00 0.00 H new ATOM 0 HA ARG A 15 21.305 27.921 12.473 1.00 0.00 H new ATOM 0 HB2 ARG A 15 18.562 29.266 12.646 1.00 0.00 H new ATOM 0 HB3 ARG A 15 19.493 29.312 11.162 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.518 26.794 11.104 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.577 26.753 12.582 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.983 28.454 11.348 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.796 27.936 9.885 1.00 0.00 H new ATOM 0 HE ARG A 15 16.880 25.596 11.228 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.633 28.445 9.542 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.146 27.618 9.067 1.00 0.00 H new ATOM 0 HH21 ARG A 15 14.898 24.651 10.617 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.752 25.581 9.645 1.00 0.00 H new ATOM 231 N SER A 16 21.085 30.797 13.857 1.00 0.00 N ATOM 232 CA SER A 16 21.770 32.063 14.182 1.00 0.00 C ATOM 233 C SER A 16 23.314 32.005 14.168 1.00 0.00 C ATOM 234 O SER A 16 23.995 32.947 14.572 1.00 0.00 O ATOM 235 CB SER A 16 21.336 32.414 15.607 1.00 0.00 C ATOM 236 OG SER A 16 19.938 32.627 15.692 1.00 0.00 O ATOM 0 H SER A 16 20.401 30.559 14.576 1.00 0.00 H new ATOM 0 HA SER A 16 21.496 32.789 13.417 1.00 0.00 H new ATOM 0 HB2 SER A 16 21.623 31.609 16.283 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.861 33.310 15.937 1.00 0.00 H new ATOM 0 HG SER A 16 19.518 31.867 16.147 1.00 0.00 H new ATOM 242 N LEU A 17 23.846 30.842 13.795 1.00 0.00 N ATOM 243 CA LEU A 17 25.154 30.266 14.061 1.00 0.00 C ATOM 244 C LEU A 17 25.726 29.570 12.799 1.00 0.00 C ATOM 245 O LEU A 17 26.865 29.101 12.817 1.00 0.00 O ATOM 246 CB LEU A 17 24.955 29.194 15.159 1.00 0.00 C ATOM 247 CG LEU A 17 23.925 29.446 16.287 1.00 0.00 C ATOM 248 CD1 LEU A 17 23.946 28.242 17.232 1.00 0.00 C ATOM 249 CD2 LEU A 17 24.316 30.637 17.171 1.00 0.00 C ATOM 0 H LEU A 17 23.293 30.202 13.225 1.00 0.00 H new ATOM 0 HA LEU A 17 25.848 31.050 14.363 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.676 28.265 14.663 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.923 29.025 15.631 1.00 0.00 H new ATOM 0 HG LEU A 17 22.962 29.624 15.808 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.227 28.398 18.036 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.682 27.341 16.679 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.944 28.129 17.655 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.564 30.776 17.948 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.284 30.445 17.633 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.378 31.538 16.561 1.00 0.00 H new ATOM 261 N GLY A 18 24.910 29.419 11.743 1.00 0.00 N ATOM 262 CA GLY A 18 25.177 28.567 10.575 1.00 0.00 C ATOM 263 C GLY A 18 24.845 27.073 10.757 1.00 0.00 C ATOM 264 O GLY A 18 25.263 26.264 9.928 1.00 0.00 O ATOM 0 H GLY A 18 24.015 29.904 11.678 1.00 0.00 H new ATOM 0 HA2 GLY A 18 24.604 28.949 9.730 1.00 0.00 H new ATOM 0 HA3 GLY A 18 26.231 28.658 10.313 1.00 0.00 H new ATOM 268 N LEU A 19 24.134 26.687 11.829 1.00 0.00 N ATOM 269 CA LEU A 19 23.942 25.287 12.256 1.00 0.00 C ATOM 270 C LEU A 19 22.474 24.811 12.183 1.00 0.00 C ATOM 271 O LEU A 19 21.576 25.519 11.726 1.00 0.00 O ATOM 272 CB LEU A 19 24.515 25.098 13.682 1.00 0.00 C ATOM 273 CG LEU A 19 25.936 25.622 13.928 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.375 25.294 15.355 1.00 0.00 C ATOM 275 CD2 LEU A 19 26.973 25.024 12.978 1.00 0.00 C ATOM 0 H LEU A 19 23.664 27.355 12.440 1.00 0.00 H new ATOM 0 HA LEU A 19 24.486 24.660 11.549 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.844 25.590 14.386 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.499 24.034 13.917 1.00 0.00 H new ATOM 0 HG LEU A 19 25.891 26.697 13.756 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.385 25.670 15.520 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.692 25.764 16.063 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.361 24.214 15.501 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.956 25.437 13.206 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.997 23.941 13.100 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.707 25.267 11.949 1.00 0.00 H new ATOM 287 N LEU A 20 22.241 23.578 12.633 1.00 0.00 N ATOM 288 CA LEU A 20 20.940 22.950 12.881 1.00 0.00 C ATOM 289 C LEU A 20 20.814 22.654 14.367 1.00 0.00 C ATOM 290 O LEU A 20 21.774 22.190 14.968 1.00 0.00 O ATOM 291 CB LEU A 20 20.841 21.658 12.051 1.00 0.00 C ATOM 292 CG LEU A 20 19.730 20.681 12.487 1.00 0.00 C ATOM 293 CD1 LEU A 20 19.143 19.980 11.260 1.00 0.00 C ATOM 294 CD2 LEU A 20 20.218 19.570 13.426 1.00 0.00 C ATOM 0 H LEU A 20 23.011 22.945 12.850 1.00 0.00 H new ATOM 0 HA LEU A 20 20.128 23.615 12.586 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.677 21.927 11.008 1.00 0.00 H new ATOM 0 HB3 LEU A 20 21.799 21.139 12.100 1.00 0.00 H new ATOM 0 HG LEU A 20 18.999 21.294 13.015 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.359 19.291 11.575 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.723 20.723 10.583 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.929 19.425 10.747 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.381 18.923 13.689 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.988 18.983 12.925 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.632 20.014 14.331 1.00 0.00 H new ATOM 306 N GLY A 21 19.643 22.858 14.955 1.00 0.00 N ATOM 307 CA GLY A 21 19.367 22.450 16.338 1.00 0.00 C ATOM 308 C GLY A 21 18.737 21.062 16.467 1.00 0.00 C ATOM 309 O GLY A 21 17.766 20.751 15.785 1.00 0.00 O ATOM 0 H GLY A 21 18.854 23.310 14.493 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.299 22.468 16.903 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.702 23.183 16.796 1.00 0.00 H new ATOM 313 N LYS A 22 19.253 20.239 17.385 1.00 0.00 N ATOM 314 CA LYS A 22 18.759 18.883 17.682 1.00 0.00 C ATOM 315 C LYS A 22 18.436 18.736 19.173 1.00 0.00 C ATOM 316 O LYS A 22 19.035 17.930 19.880 1.00 0.00 O ATOM 317 CB LYS A 22 19.761 17.839 17.143 1.00 0.00 C ATOM 318 CG LYS A 22 19.190 16.408 17.126 1.00 0.00 C ATOM 319 CD LYS A 22 18.174 16.160 15.997 1.00 0.00 C ATOM 320 CE LYS A 22 18.830 15.871 14.646 1.00 0.00 C ATOM 321 NZ LYS A 22 19.554 14.581 14.654 1.00 0.00 N ATOM 0 H LYS A 22 20.051 20.503 17.962 1.00 0.00 H new ATOM 0 HA LYS A 22 17.816 18.702 17.167 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.058 18.117 16.132 1.00 0.00 H new ATOM 0 HB3 LYS A 22 20.662 17.857 17.757 1.00 0.00 H new ATOM 0 HG2 LYS A 22 20.012 15.700 17.025 1.00 0.00 H new ATOM 0 HG3 LYS A 22 18.711 16.206 18.084 1.00 0.00 H new ATOM 0 HD2 LYS A 22 17.535 15.320 16.270 1.00 0.00 H new ATOM 0 HD3 LYS A 22 17.528 17.033 15.900 1.00 0.00 H new ATOM 0 HE2 LYS A 22 18.068 15.856 13.867 1.00 0.00 H new ATOM 0 HE3 LYS A 22 19.523 16.675 14.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 19.736 14.279 13.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 20.458 14.693 15.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 18.978 13.862 15.136 1.00 0.00 H new ATOM 335 N CYS A 23 17.502 19.559 19.649 1.00 0.00 N ATOM 336 CA CYS A 23 17.110 19.641 21.057 1.00 0.00 C ATOM 337 C CYS A 23 16.241 18.460 21.513 1.00 0.00 C ATOM 338 O CYS A 23 15.007 18.525 21.490 1.00 0.00 O ATOM 339 CB CYS A 23 16.408 20.970 21.299 1.00 0.00 C ATOM 340 SG CYS A 23 16.285 21.424 23.038 1.00 0.00 S ATOM 0 H CYS A 23 16.984 20.203 19.052 1.00 0.00 H new ATOM 0 HA CYS A 23 18.016 19.584 21.661 1.00 0.00 H new ATOM 0 HB2 CYS A 23 16.944 21.755 20.766 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.405 20.923 20.874 1.00 0.00 H new ATOM 0 HG CYS A 23 16.286 22.719 23.149 1.00 0.00 H new ATOM 345 N ILE A 24 16.896 17.375 21.914 1.00 0.00 N ATOM 346 CA ILE A 24 16.267 16.150 22.428 1.00 0.00 C ATOM 347 C ILE A 24 16.364 16.148 23.956 1.00 0.00 C ATOM 348 O ILE A 24 17.433 16.398 24.517 1.00 0.00 O ATOM 349 CB ILE A 24 16.888 14.898 21.771 1.00 0.00 C ATOM 350 CG1 ILE A 24 16.697 14.978 20.238 1.00 0.00 C ATOM 351 CG2 ILE A 24 16.242 13.617 22.335 1.00 0.00 C ATOM 352 CD1 ILE A 24 17.356 13.844 19.456 1.00 0.00 C ATOM 0 H ILE A 24 17.914 17.316 21.892 1.00 0.00 H new ATOM 0 HA ILE A 24 15.210 16.125 22.164 1.00 0.00 H new ATOM 0 HB ILE A 24 17.954 14.862 21.996 1.00 0.00 H new ATOM 0 HG12 ILE A 24 15.630 14.981 20.018 1.00 0.00 H new ATOM 0 HG13 ILE A 24 17.099 15.927 19.884 1.00 0.00 H new ATOM 0 HG21 ILE A 24 16.691 12.744 21.861 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.406 13.570 23.412 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.171 13.630 22.131 1.00 0.00 H new ATOM 0 HD11 ILE A 24 17.171 13.981 18.391 1.00 0.00 H new ATOM 0 HD12 ILE A 24 18.430 13.850 19.641 1.00 0.00 H new ATOM 0 HD13 ILE A 24 16.938 12.890 19.777 1.00 0.00 H new ATOM 364 N GLY A 25 15.250 15.895 24.640 1.00 0.00 N ATOM 365 CA GLY A 25 15.131 16.129 26.078 1.00 0.00 C ATOM 366 C GLY A 25 15.118 17.625 26.393 1.00 0.00 C ATOM 367 O GLY A 25 14.054 18.244 26.370 1.00 0.00 O ATOM 0 H GLY A 25 14.403 15.521 24.212 1.00 0.00 H new ATOM 0 HA2 GLY A 25 14.216 15.668 26.450 1.00 0.00 H new ATOM 0 HA3 GLY A 25 15.962 15.652 26.597 1.00 0.00 H new ATOM 371 N GLU A 26 16.288 18.204 26.675 1.00 0.00 N ATOM 372 CA GLU A 26 16.436 19.584 27.157 1.00 0.00 C ATOM 373 C GLU A 26 17.582 20.377 26.483 1.00 0.00 C ATOM 374 O GLU A 26 17.618 21.603 26.585 1.00 0.00 O ATOM 375 CB GLU A 26 16.648 19.489 28.684 1.00 0.00 C ATOM 376 CG GLU A 26 16.421 20.795 29.457 1.00 0.00 C ATOM 377 CD GLU A 26 16.673 20.616 30.959 1.00 0.00 C ATOM 378 OE1 GLU A 26 16.232 19.608 31.561 1.00 0.00 O ATOM 379 OE2 GLU A 26 17.322 21.488 31.582 1.00 0.00 O ATOM 0 H GLU A 26 17.179 17.718 26.573 1.00 0.00 H new ATOM 0 HA GLU A 26 15.540 20.148 26.897 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.976 18.729 29.082 1.00 0.00 H new ATOM 0 HB3 GLU A 26 17.665 19.146 28.873 1.00 0.00 H new ATOM 0 HG2 GLU A 26 17.082 21.569 29.067 1.00 0.00 H new ATOM 0 HG3 GLU A 26 15.399 21.139 29.298 1.00 0.00 H new ATOM 386 N GLU A 27 18.557 19.736 25.821 1.00 0.00 N ATOM 387 CA GLU A 27 19.919 20.313 25.786 1.00 0.00 C ATOM 388 C GLU A 27 20.205 21.423 24.756 1.00 0.00 C ATOM 389 O GLU A 27 21.233 22.099 24.844 1.00 0.00 O ATOM 390 CB GLU A 27 21.006 19.215 25.780 1.00 0.00 C ATOM 391 CG GLU A 27 21.660 18.842 24.438 1.00 0.00 C ATOM 392 CD GLU A 27 20.699 18.191 23.444 1.00 0.00 C ATOM 393 OE1 GLU A 27 19.960 18.920 22.753 1.00 0.00 O ATOM 394 OE2 GLU A 27 20.734 16.939 23.324 1.00 0.00 O ATOM 0 H GLU A 27 18.443 18.855 25.321 1.00 0.00 H new ATOM 0 HA GLU A 27 19.964 20.864 26.725 1.00 0.00 H new ATOM 0 HB2 GLU A 27 21.798 19.528 26.460 1.00 0.00 H new ATOM 0 HB3 GLU A 27 20.566 18.310 26.198 1.00 0.00 H new ATOM 0 HG2 GLU A 27 22.081 19.741 23.987 1.00 0.00 H new ATOM 0 HG3 GLU A 27 22.490 18.161 24.626 1.00 0.00 H new ATOM 401 N CYS A 28 19.317 21.630 23.787 1.00 0.00 N ATOM 402 CA CYS A 28 19.453 22.580 22.678 1.00 0.00 C ATOM 403 C CYS A 28 20.825 22.496 21.972 1.00 0.00 C ATOM 404 O CYS A 28 21.481 23.518 21.730 1.00 0.00 O ATOM 405 CB CYS A 28 19.021 23.985 23.132 1.00 0.00 C ATOM 406 SG CYS A 28 18.420 25.115 21.834 1.00 0.00 S ATOM 0 H CYS A 28 18.437 21.115 23.749 1.00 0.00 H new ATOM 0 HA CYS A 28 18.764 22.297 21.882 1.00 0.00 H new ATOM 0 HB2 CYS A 28 18.234 23.875 23.878 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.868 24.458 23.629 1.00 0.00 H new ATOM 411 N LYS A 29 21.267 21.270 21.647 1.00 0.00 N ATOM 412 CA LYS A 29 22.451 21.024 20.809 1.00 0.00 C ATOM 413 C LYS A 29 22.283 21.744 19.475 1.00 0.00 C ATOM 414 O LYS A 29 21.229 21.603 18.859 1.00 0.00 O ATOM 415 CB LYS A 29 22.637 19.513 20.548 1.00 0.00 C ATOM 416 CG LYS A 29 23.950 19.232 19.802 1.00 0.00 C ATOM 417 CD LYS A 29 24.271 17.747 19.584 1.00 0.00 C ATOM 418 CE LYS A 29 23.095 16.907 19.055 1.00 0.00 C ATOM 419 NZ LYS A 29 23.486 15.495 18.834 1.00 0.00 N ATOM 0 H LYS A 29 20.808 20.415 21.961 1.00 0.00 H new ATOM 0 HA LYS A 29 23.330 21.399 21.333 1.00 0.00 H new ATOM 0 HB2 LYS A 29 22.633 18.975 21.496 1.00 0.00 H new ATOM 0 HB3 LYS A 29 21.797 19.137 19.964 1.00 0.00 H new ATOM 0 HG2 LYS A 29 23.911 19.725 18.831 1.00 0.00 H new ATOM 0 HG3 LYS A 29 24.770 19.687 20.358 1.00 0.00 H new ATOM 0 HD2 LYS A 29 25.101 17.668 18.882 1.00 0.00 H new ATOM 0 HD3 LYS A 29 24.610 17.320 20.528 1.00 0.00 H new ATOM 0 HE2 LYS A 29 22.269 16.949 19.765 1.00 0.00 H new ATOM 0 HE3 LYS A 29 22.733 17.335 18.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 22.668 14.960 18.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 24.257 15.453 18.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 23.807 15.079 19.731 1.00 0.00 H new ATOM 433 N CYS A 30 23.334 22.395 18.986 1.00 0.00 N ATOM 434 CA CYS A 30 23.423 22.824 17.595 1.00 0.00 C ATOM 435 C CYS A 30 24.604 22.113 16.932 1.00 0.00 C ATOM 436 O CYS A 30 25.644 21.864 17.556 1.00 0.00 O ATOM 437 CB CYS A 30 23.520 24.352 17.438 1.00 0.00 C ATOM 438 SG CYS A 30 22.591 25.356 18.629 1.00 0.00 S ATOM 0 H CYS A 30 24.151 22.641 19.546 1.00 0.00 H new ATOM 0 HA CYS A 30 22.496 22.544 17.094 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.571 24.634 17.502 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.181 24.613 16.436 1.00 0.00 H new ATOM 443 N VAL A 31 24.412 21.775 15.667 1.00 0.00 N ATOM 444 CA VAL A 31 25.170 20.774 14.936 1.00 0.00 C ATOM 445 C VAL A 31 25.476 21.290 13.526 1.00 0.00 C ATOM 446 O VAL A 31 24.556 21.787 12.866 1.00 0.00 O ATOM 447 CB VAL A 31 24.331 19.482 14.819 1.00 0.00 C ATOM 448 CG1 VAL A 31 25.282 18.327 14.507 1.00 0.00 C ATOM 449 CG2 VAL A 31 23.579 19.068 16.089 1.00 0.00 C ATOM 0 H VAL A 31 23.689 22.212 15.096 1.00 0.00 H new ATOM 0 HA VAL A 31 26.100 20.570 15.466 1.00 0.00 H new ATOM 0 HB VAL A 31 23.589 19.691 14.049 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.713 17.401 14.419 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.800 18.525 13.569 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.012 18.230 15.311 1.00 0.00 H new ATOM 0 HG21 VAL A 31 23.022 18.150 15.899 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.292 18.900 16.896 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.887 19.859 16.376 1.00 0.00 H new ATOM 459 N PRO A 32 26.714 21.166 13.019 1.00 0.00 N ATOM 460 CA PRO A 32 26.980 21.330 11.597 1.00 0.00 C ATOM 461 C PRO A 32 26.266 20.209 10.831 1.00 0.00 C ATOM 462 O PRO A 32 26.715 19.058 10.809 1.00 0.00 O ATOM 463 CB PRO A 32 28.510 21.318 11.449 1.00 0.00 C ATOM 464 CG PRO A 32 29.021 21.593 12.863 1.00 0.00 C ATOM 465 CD PRO A 32 27.954 20.953 13.744 1.00 0.00 C ATOM 0 HA PRO A 32 26.600 22.262 11.180 1.00 0.00 H new ATOM 0 HB2 PRO A 32 28.867 20.358 11.075 1.00 0.00 H new ATOM 0 HB3 PRO A 32 28.849 22.080 10.747 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.002 21.149 13.031 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.117 22.661 13.057 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.148 19.891 13.896 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.923 21.416 14.730 1.00 0.00 H new ATOM 473 N TYR A 33 25.112 20.533 10.251 1.00 0.00 N ATOM 474 CA TYR A 33 24.320 19.594 9.437 1.00 0.00 C ATOM 475 C TYR A 33 25.014 19.213 8.128 1.00 0.00 C ATOM 476 O TYR A 33 24.820 18.054 7.694 1.00 0.00 O ATOM 477 CB TYR A 33 22.909 20.143 9.197 1.00 0.00 C ATOM 478 CG TYR A 33 22.856 21.508 8.546 1.00 0.00 C ATOM 479 CD1 TYR A 33 22.836 21.619 7.143 1.00 0.00 C ATOM 480 CD2 TYR A 33 22.835 22.660 9.351 1.00 0.00 C ATOM 481 CE1 TYR A 33 22.770 22.889 6.542 1.00 0.00 C ATOM 482 CE2 TYR A 33 22.755 23.935 8.754 1.00 0.00 C ATOM 483 CZ TYR A 33 22.708 24.045 7.347 1.00 0.00 C ATOM 484 OH TYR A 33 22.552 25.257 6.754 1.00 0.00 O ATOM 485 OXT TYR A 33 25.759 20.027 7.530 1.00 0.00 O ATOM 0 H TYR A 33 24.692 21.459 10.329 1.00 0.00 H new ATOM 0 HA TYR A 33 24.232 18.669 10.007 1.00 0.00 H new ATOM 0 HB2 TYR A 33 22.362 19.437 8.571 1.00 0.00 H new ATOM 0 HB3 TYR A 33 22.387 20.192 10.153 1.00 0.00 H new ATOM 0 HD1 TYR A 33 22.871 20.731 6.529 1.00 0.00 H new ATOM 0 HD2 TYR A 33 22.880 22.569 10.426 1.00 0.00 H new ATOM 0 HE1 TYR A 33 22.767 22.979 5.466 1.00 0.00 H new ATOM 0 HE2 TYR A 33 22.730 24.822 9.369 1.00 0.00 H new ATOM 0 HH TYR A 33 22.526 25.956 7.440 1.00 0.00 H new