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 4 ASN : amide:sc= 0.52 K(o=0.52,f=-9.9!) USER MOD Single : A 11 SER OG : rot -86:sc= 1.26 USER MOD Single : A 14 SER OG : rot -90:sc= 1.26 USER MOD Single : A 21 CYS SG : rot 136:sc=0.000142 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N ASN A 4 21.862 27.019 30.444 1.00 0.00 N ATOM 44 CA ASN A 4 22.700 28.202 30.455 1.00 0.00 C ATOM 45 C ASN A 4 23.070 28.618 29.030 1.00 0.00 C ATOM 46 O ASN A 4 23.820 27.945 28.323 1.00 0.00 O ATOM 47 CB ASN A 4 23.950 27.945 31.291 1.00 0.00 C ATOM 48 CG ASN A 4 24.561 29.268 31.630 1.00 0.00 C ATOM 49 OD1 ASN A 4 25.251 29.854 30.819 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.229 29.797 32.780 1.00 0.00 N ATOM 0 HA ASN A 4 22.143 29.023 30.906 1.00 0.00 H new ATOM 0 HB2 ASN A 4 23.695 27.399 32.199 1.00 0.00 H new ATOM 0 HB3 ASN A 4 24.659 27.329 30.737 1.00 0.00 H new ATOM 0 HD21 ASN A 4 24.551 30.734 33.022 1.00 0.00 H new ATOM 0 HD22 ASN A 4 23.648 29.272 33.434 1.00 0.00 H new ATOM 57 N LEU A 5 22.550 29.770 28.633 1.00 0.00 N ATOM 58 CA LEU A 5 22.789 30.386 27.333 1.00 0.00 C ATOM 59 C LEU A 5 24.278 30.675 27.093 1.00 0.00 C ATOM 60 O LEU A 5 24.783 30.337 26.023 1.00 0.00 O ATOM 61 CB LEU A 5 21.921 31.654 27.224 1.00 0.00 C ATOM 62 CG LEU A 5 22.095 32.439 25.909 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.720 31.601 24.684 1.00 0.00 C ATOM 64 CD2 LEU A 5 21.203 33.681 25.938 1.00 0.00 C ATOM 0 H LEU A 5 21.929 30.321 29.226 1.00 0.00 H new ATOM 0 HA LEU A 5 22.502 29.689 26.546 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.873 31.371 27.327 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.157 32.313 28.059 1.00 0.00 H new ATOM 0 HG LEU A 5 23.147 32.712 25.829 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.858 32.195 23.781 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.357 30.718 24.639 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.677 31.293 24.759 1.00 0.00 H new ATOM 0 HD21 LEU A 5 21.324 34.238 25.009 1.00 0.00 H new ATOM 0 HD22 LEU A 5 20.161 33.378 26.046 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.487 34.313 26.780 1.00 0.00 H new ATOM 76 N ARG A 6 25.001 31.245 28.073 1.00 0.00 N ATOM 77 CA ARG A 6 26.413 31.597 27.872 1.00 0.00 C ATOM 78 C ARG A 6 27.318 30.371 27.817 1.00 0.00 C ATOM 79 O ARG A 6 28.155 30.303 26.922 1.00 0.00 O ATOM 80 CB ARG A 6 26.897 32.674 28.851 1.00 0.00 C ATOM 81 CG ARG A 6 26.682 32.414 30.349 1.00 0.00 C ATOM 82 CD ARG A 6 27.266 33.538 31.211 1.00 0.00 C ATOM 83 NE ARG A 6 28.727 33.600 31.055 1.00 0.00 N ATOM 84 CZ ARG A 6 29.530 34.579 31.428 1.00 0.00 C ATOM 85 NH1 ARG A 6 29.100 35.627 32.067 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 30.805 34.522 31.181 1.00 0.00 N ATOM 0 H ARG A 6 24.635 31.468 28.999 1.00 0.00 H new ATOM 0 HA ARG A 6 26.483 32.053 26.885 1.00 0.00 H new ATOM 0 HB2 ARG A 6 27.964 32.826 28.685 1.00 0.00 H new ATOM 0 HB3 ARG A 6 26.399 33.609 28.596 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.615 32.317 30.552 1.00 0.00 H new ATOM 0 HG3 ARG A 6 27.146 31.467 30.624 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.823 34.492 30.925 1.00 0.00 H new ATOM 0 HD3 ARG A 6 27.013 33.371 32.258 1.00 0.00 H new ATOM 0 HE ARG A 6 29.169 32.797 30.609 1.00 0.00 H new ATOM 0 HH11 ARG A 6 28.110 35.713 32.297 1.00 0.00 H new ATOM 0 HH12 ARG A 6 29.753 36.362 32.338 1.00 0.00 H new ATOM 0 HH21 ARG A 6 31.195 33.715 30.694 1.00 0.00 H new ATOM 0 HH22 ARG A 6 31.416 35.285 31.474 1.00 0.00 H new ATOM 100 N ARG A 7 27.089 29.347 28.651 1.00 0.00 N ATOM 101 CA ARG A 7 27.775 28.047 28.490 1.00 0.00 C ATOM 102 C ARG A 7 27.493 27.432 27.117 1.00 0.00 C ATOM 103 O ARG A 7 28.414 26.958 26.453 1.00 0.00 O ATOM 104 CB ARG A 7 27.357 27.069 29.597 1.00 0.00 C ATOM 105 CG ARG A 7 28.113 25.734 29.483 1.00 0.00 C ATOM 106 CD ARG A 7 27.875 24.846 30.704 1.00 0.00 C ATOM 107 NE ARG A 7 28.691 25.271 31.852 1.00 0.00 N ATOM 108 CZ ARG A 7 28.544 24.844 33.092 1.00 0.00 C ATOM 109 NH1 ARG A 7 27.639 23.983 33.449 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 29.324 25.268 34.040 1.00 0.00 N ATOM 0 H ARG A 7 26.441 29.387 29.438 1.00 0.00 H new ATOM 0 HA ARG A 7 28.846 28.233 28.568 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.551 27.516 30.572 1.00 0.00 H new ATOM 0 HB3 ARG A 7 26.284 26.887 29.538 1.00 0.00 H new ATOM 0 HG2 ARG A 7 27.792 25.209 28.583 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.180 25.928 29.376 1.00 0.00 H new ATOM 0 HD2 ARG A 7 26.820 24.876 30.976 1.00 0.00 H new ATOM 0 HD3 ARG A 7 28.110 23.812 30.453 1.00 0.00 H new ATOM 0 HE ARG A 7 29.430 25.951 31.675 1.00 0.00 H new ATOM 0 HH11 ARG A 7 26.996 23.602 32.755 1.00 0.00 H new ATOM 0 HH12 ARG A 7 27.571 23.688 34.423 1.00 0.00 H new ATOM 0 HH21 ARG A 7 30.062 25.940 33.831 1.00 0.00 H new ATOM 0 HH22 ARG A 7 29.198 24.929 34.994 1.00 0.00 H new ATOM 124 N CYS A 8 26.236 27.438 26.682 1.00 0.00 N ATOM 125 CA CYS A 8 25.824 26.824 25.421 1.00 0.00 C ATOM 126 C CYS A 8 26.422 27.530 24.194 1.00 0.00 C ATOM 127 O CYS A 8 26.779 26.885 23.213 1.00 0.00 O ATOM 128 CB CYS A 8 24.291 26.819 25.381 1.00 0.00 C ATOM 129 SG CYS A 8 23.580 25.859 24.028 1.00 0.00 S ATOM 0 H CYS A 8 25.469 27.871 27.197 1.00 0.00 H new ATOM 0 HA CYS A 8 26.207 25.804 25.377 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.917 26.424 26.326 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.939 27.848 25.304 1.00 0.00 H new ATOM 134 N GLU A 9 26.591 28.851 24.259 1.00 0.00 N ATOM 135 CA GLU A 9 27.339 29.618 23.264 1.00 0.00 C ATOM 136 C GLU A 9 28.846 29.336 23.334 1.00 0.00 C ATOM 137 O GLU A 9 29.420 28.834 22.371 1.00 0.00 O ATOM 138 CB GLU A 9 27.079 31.118 23.477 1.00 0.00 C ATOM 139 CG GLU A 9 25.676 31.553 23.034 1.00 0.00 C ATOM 140 CD GLU A 9 25.687 32.207 21.649 1.00 0.00 C ATOM 141 OE1 GLU A 9 25.002 33.250 21.486 1.00 0.00 O ATOM 142 OE2 GLU A 9 26.414 31.746 20.737 1.00 0.00 O1- ATOM 0 H GLU A 9 26.209 29.424 25.011 1.00 0.00 H new ATOM 0 HA GLU A 9 26.995 29.312 22.276 1.00 0.00 H new ATOM 0 HB2 GLU A 9 27.211 31.358 24.532 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.823 31.692 22.924 1.00 0.00 H new ATOM 0 HG2 GLU A 9 25.015 30.686 23.020 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.267 32.253 23.762 1.00 0.00 H new ATOM 149 N LEU A 10 29.500 29.612 24.466 1.00 0.00 N ATOM 150 CA LEU A 10 30.966 29.614 24.577 1.00 0.00 C ATOM 151 C LEU A 10 31.586 28.213 24.483 1.00 0.00 C ATOM 152 O LEU A 10 32.694 28.077 23.955 1.00 0.00 O ATOM 153 CB LEU A 10 31.399 30.337 25.871 1.00 0.00 C ATOM 154 CG LEU A 10 31.520 31.876 25.802 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.663 32.310 24.880 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.252 32.597 25.342 1.00 0.00 C ATOM 0 H LEU A 10 29.026 29.842 25.339 1.00 0.00 H new ATOM 0 HA LEU A 10 31.350 30.161 23.716 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.684 30.087 26.655 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.364 29.934 26.179 1.00 0.00 H new ATOM 0 HG LEU A 10 31.714 32.166 26.835 1.00 0.00 H new ATOM 0 HD11 LEU A 10 32.718 33.398 24.856 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.605 31.907 25.253 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.481 31.934 23.873 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.431 33.672 25.324 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.983 32.257 24.342 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.437 32.376 26.032 1.00 0.00 H new ATOM 168 N SER A 11 30.878 27.156 24.895 1.00 0.00 N ATOM 169 CA SER A 11 31.330 25.777 24.651 1.00 0.00 C ATOM 170 C SER A 11 31.355 25.455 23.154 1.00 0.00 C ATOM 171 O SER A 11 32.291 24.819 22.665 1.00 0.00 O ATOM 172 CB SER A 11 30.461 24.770 25.415 1.00 0.00 C ATOM 173 OG SER A 11 29.110 24.832 25.001 1.00 0.00 O ATOM 0 H SER A 11 29.993 27.226 25.397 1.00 0.00 H new ATOM 0 HA SER A 11 32.351 25.693 25.024 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.845 23.762 25.257 1.00 0.00 H new ATOM 0 HB3 SER A 11 30.524 24.971 26.484 1.00 0.00 H new ATOM 0 HG SER A 11 28.645 25.531 25.506 1.00 0.00 H new ATOM 179 N CYS A 12 30.381 25.958 22.393 1.00 0.00 N ATOM 180 CA CYS A 12 30.258 25.715 20.957 1.00 0.00 C ATOM 181 C CYS A 12 31.004 26.746 20.093 1.00 0.00 C ATOM 182 O CYS A 12 31.319 26.476 18.933 1.00 0.00 O ATOM 183 CB CYS A 12 28.775 25.667 20.615 1.00 0.00 C ATOM 184 SG CYS A 12 27.850 24.338 21.433 1.00 0.00 S ATOM 0 H CYS A 12 29.643 26.556 22.765 1.00 0.00 H new ATOM 0 HA CYS A 12 30.736 24.763 20.725 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.324 26.623 20.882 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.668 25.554 19.536 1.00 0.00 H new ATOM 189 N ARG A 13 31.360 27.909 20.647 1.00 0.00 N ATOM 190 CA ARG A 13 32.223 28.917 20.007 1.00 0.00 C ATOM 191 C ARG A 13 33.634 28.387 19.734 1.00 0.00 C ATOM 192 O ARG A 13 34.284 28.857 18.802 1.00 0.00 O ATOM 193 CB ARG A 13 32.231 30.197 20.861 1.00 0.00 C ATOM 194 CG ARG A 13 32.760 31.397 20.059 1.00 0.00 C ATOM 195 CD ARG A 13 32.629 32.727 20.804 1.00 0.00 C ATOM 196 NE ARG A 13 31.234 33.118 21.074 1.00 0.00 N ATOM 197 CZ ARG A 13 30.866 34.169 21.782 1.00 0.00 C ATOM 198 NH1 ARG A 13 31.704 34.932 22.422 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 29.619 34.505 21.873 1.00 0.00 N ATOM 0 H ARG A 13 31.050 28.187 21.578 1.00 0.00 H new ATOM 0 HA ARG A 13 31.811 29.157 19.027 1.00 0.00 H new ATOM 0 HB2 ARG A 13 31.221 30.408 21.214 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.852 30.044 21.744 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.808 31.228 19.814 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.218 31.462 19.115 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.168 32.659 21.749 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.110 33.511 20.219 1.00 0.00 H new ATOM 0 HE ARG A 13 30.496 32.531 20.684 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.703 34.730 22.392 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.361 35.732 22.954 1.00 0.00 H new ATOM 0 HH21 ARG A 13 28.906 33.955 21.394 1.00 0.00 H new ATOM 0 HH22 ARG A 13 29.349 35.320 22.424 1.00 0.00 H new ATOM 213 N SER A 14 34.060 27.340 20.450 1.00 0.00 N ATOM 214 CA SER A 14 35.287 26.590 20.135 1.00 0.00 C ATOM 215 C SER A 14 35.258 26.002 18.713 1.00 0.00 C ATOM 216 O SER A 14 36.288 25.981 18.039 1.00 0.00 O ATOM 217 CB SER A 14 35.511 25.466 21.155 1.00 0.00 C ATOM 218 OG SER A 14 34.480 24.496 21.098 1.00 0.00 O ATOM 0 H SER A 14 33.563 26.986 21.268 1.00 0.00 H new ATOM 0 HA SER A 14 36.114 27.298 20.188 1.00 0.00 H new ATOM 0 HB2 SER A 14 36.472 24.988 20.965 1.00 0.00 H new ATOM 0 HB3 SER A 14 35.558 25.889 22.159 1.00 0.00 H new ATOM 0 HG SER A 14 33.762 24.746 21.716 1.00 0.00 H new ATOM 224 N LEU A 15 34.073 25.604 18.230 1.00 0.00 N ATOM 225 CA LEU A 15 33.809 25.139 16.862 1.00 0.00 C ATOM 226 C LEU A 15 33.300 26.258 15.928 1.00 0.00 C ATOM 227 O LEU A 15 33.433 26.144 14.706 1.00 0.00 O ATOM 228 CB LEU A 15 32.788 23.985 16.918 1.00 0.00 C ATOM 229 CG LEU A 15 33.159 22.817 17.853 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.130 21.701 17.695 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.546 22.248 17.555 1.00 0.00 C ATOM 0 H LEU A 15 33.234 25.597 18.810 1.00 0.00 H new ATOM 0 HA LEU A 15 34.754 24.798 16.440 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.826 24.389 17.234 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.654 23.592 15.910 1.00 0.00 H new ATOM 0 HG LEU A 15 33.167 23.206 18.871 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.388 20.872 18.354 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.141 22.078 17.956 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.125 21.354 16.662 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.758 21.428 18.241 1.00 0.00 H new ATOM 0 HD22 LEU A 15 34.576 21.880 16.530 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.295 23.030 17.681 1.00 0.00 H new ATOM 243 N GLY A 16 32.733 27.324 16.500 1.00 0.00 N ATOM 244 CA GLY A 16 32.182 28.484 15.795 1.00 0.00 C ATOM 245 C GLY A 16 30.677 28.383 15.521 1.00 0.00 C ATOM 246 O GLY A 16 30.259 28.563 14.380 1.00 0.00 O ATOM 0 H GLY A 16 32.642 27.405 17.513 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.375 29.381 16.383 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.707 28.605 14.848 1.00 0.00 H new ATOM 250 N LEU A 17 29.862 28.063 16.538 1.00 0.00 N ATOM 251 CA LEU A 17 28.397 27.917 16.431 1.00 0.00 C ATOM 252 C LEU A 17 27.635 28.923 17.312 1.00 0.00 C ATOM 253 O LEU A 17 28.128 29.327 18.368 1.00 0.00 O ATOM 254 CB LEU A 17 27.955 26.492 16.828 1.00 0.00 C ATOM 255 CG LEU A 17 28.798 25.321 16.315 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.277 23.984 16.833 1.00 0.00 C ATOM 257 CD2 LEU A 17 28.835 25.232 14.793 1.00 0.00 C ATOM 0 H LEU A 17 30.209 27.894 17.482 1.00 0.00 H new ATOM 0 HA LEU A 17 28.153 28.114 15.387 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.932 26.438 17.916 1.00 0.00 H new ATOM 0 HB3 LEU A 17 26.932 26.348 16.480 1.00 0.00 H new ATOM 0 HG LEU A 17 29.803 25.518 16.689 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.900 23.177 16.448 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.308 23.979 17.923 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.249 23.840 16.499 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.448 24.382 14.493 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.822 25.102 14.411 1.00 0.00 H new ATOM 0 HD23 LEU A 17 29.261 26.149 14.385 1.00 0.00 H new ATOM 269 N LEU A 18 26.399 29.248 16.923 1.00 0.00 N ATOM 270 CA LEU A 18 25.431 29.998 17.732 1.00 0.00 C ATOM 271 C LEU A 18 24.710 29.065 18.708 1.00 0.00 C ATOM 272 O LEU A 18 23.836 28.290 18.306 1.00 0.00 O ATOM 273 CB LEU A 18 24.387 30.673 16.823 1.00 0.00 C ATOM 274 CG LEU A 18 24.917 31.868 16.027 1.00 0.00 C ATOM 275 CD1 LEU A 18 23.868 32.317 15.008 1.00 0.00 C ATOM 276 CD2 LEU A 18 25.241 33.065 16.925 1.00 0.00 C ATOM 0 H LEU A 18 26.032 28.989 16.007 1.00 0.00 H new ATOM 0 HA LEU A 18 25.976 30.757 18.293 1.00 0.00 H new ATOM 0 HB2 LEU A 18 23.998 29.932 16.125 1.00 0.00 H new ATOM 0 HB3 LEU A 18 23.549 31.004 17.437 1.00 0.00 H new ATOM 0 HG LEU A 18 25.833 31.539 15.535 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.250 33.168 14.444 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.650 31.496 14.324 1.00 0.00 H new ATOM 0 HD13 LEU A 18 22.956 32.607 15.529 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.613 33.888 16.314 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.339 33.381 17.449 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.001 32.779 17.652 1.00 0.00 H new ATOM 288 N GLY A 19 25.054 29.135 19.992 1.00 0.00 N ATOM 289 CA GLY A 19 24.312 28.441 21.046 1.00 0.00 C ATOM 290 C GLY A 19 22.980 29.107 21.406 1.00 0.00 C ATOM 291 O GLY A 19 22.839 30.329 21.360 1.00 0.00 O ATOM 0 H GLY A 19 25.852 29.672 20.332 1.00 0.00 H new ATOM 0 HA2 GLY A 19 24.121 27.416 20.728 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.934 28.387 21.940 1.00 0.00 H new ATOM 295 N ALA A 20 22.008 28.277 21.774 1.00 0.00 N ATOM 296 CA ALA A 20 20.694 28.640 22.287 1.00 0.00 C ATOM 297 C ALA A 20 20.277 27.669 23.409 1.00 0.00 C ATOM 298 O ALA A 20 20.447 26.451 23.307 1.00 0.00 O ATOM 299 CB ALA A 20 19.683 28.646 21.136 1.00 0.00 C ATOM 0 H ALA A 20 22.127 27.266 21.717 1.00 0.00 H new ATOM 0 HA ALA A 20 20.726 29.641 22.717 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.699 28.917 21.518 1.00 0.00 H new ATOM 0 HB2 ALA A 20 19.993 29.371 20.383 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.637 27.654 20.687 1.00 0.00 H new ATOM 305 N CYS A 21 19.726 28.231 24.479 1.00 0.00 N ATOM 306 CA CYS A 21 19.193 27.530 25.651 1.00 0.00 C ATOM 307 C CYS A 21 17.657 27.600 25.618 1.00 0.00 C ATOM 308 O CYS A 21 17.075 28.687 25.663 1.00 0.00 O ATOM 309 CB CYS A 21 19.853 28.118 26.912 1.00 0.00 C ATOM 310 SG CYS A 21 18.911 28.201 28.466 1.00 0.00 S ATOM 0 H CYS A 21 19.632 29.243 24.561 1.00 0.00 H new ATOM 0 HA CYS A 21 19.435 26.467 25.653 1.00 0.00 H new ATOM 0 HB2 CYS A 21 20.755 27.538 27.108 1.00 0.00 H new ATOM 0 HB3 CYS A 21 20.172 29.132 26.670 1.00 0.00 H new ATOM 0 HG CYS A 21 19.664 27.810 29.451 1.00 0.00 H new ATOM 315 N ILE A 22 17.015 26.434 25.495 1.00 0.00 N ATOM 316 CA ILE A 22 15.579 26.277 25.223 1.00 0.00 C ATOM 317 C ILE A 22 14.898 25.571 26.406 1.00 0.00 C ATOM 318 O ILE A 22 14.862 24.338 26.471 1.00 0.00 O ATOM 319 CB ILE A 22 15.357 25.545 23.871 1.00 0.00 C ATOM 320 CG1 ILE A 22 16.097 26.260 22.712 1.00 0.00 C ATOM 321 CG2 ILE A 22 13.850 25.433 23.558 1.00 0.00 C ATOM 322 CD1 ILE A 22 15.963 25.578 21.344 1.00 0.00 C ATOM 0 H ILE A 22 17.497 25.540 25.585 1.00 0.00 H new ATOM 0 HA ILE A 22 15.114 27.258 25.122 1.00 0.00 H new ATOM 0 HB ILE A 22 15.773 24.542 23.965 1.00 0.00 H new ATOM 0 HG12 ILE A 22 15.719 27.279 22.633 1.00 0.00 H new ATOM 0 HG13 ILE A 22 17.155 26.331 22.965 1.00 0.00 H new ATOM 0 HG21 ILE A 22 13.713 24.918 22.607 1.00 0.00 H new ATOM 0 HG22 ILE A 22 13.355 24.871 24.350 1.00 0.00 H new ATOM 0 HG23 ILE A 22 13.416 26.431 23.495 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.513 26.150 20.597 1.00 0.00 H new ATOM 0 HD12 ILE A 22 16.369 24.568 21.400 1.00 0.00 H new ATOM 0 HD13 ILE A 22 14.911 25.531 21.062 1.00 0.00 H new ATOM 334 N GLY A 23 14.370 26.349 27.355 1.00 0.00 N ATOM 335 CA GLY A 23 13.605 25.909 28.533 1.00 0.00 C ATOM 336 C GLY A 23 14.431 25.196 29.613 1.00 0.00 C ATOM 337 O GLY A 23 14.408 25.587 30.780 1.00 0.00 O ATOM 0 H GLY A 23 14.469 27.364 27.323 1.00 0.00 H new ATOM 0 HA2 GLY A 23 13.123 26.778 28.980 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.811 25.239 28.203 1.00 0.00 H new ATOM 341 N GLU A 24 15.171 24.162 29.220 1.00 0.00 N ATOM 342 CA GLU A 24 16.085 23.360 30.051 1.00 0.00 C ATOM 343 C GLU A 24 17.215 22.661 29.262 1.00 0.00 C ATOM 344 O GLU A 24 18.142 22.127 29.879 1.00 0.00 O ATOM 345 CB GLU A 24 15.268 22.304 30.813 1.00 0.00 C ATOM 346 CG GLU A 24 14.784 21.151 29.919 1.00 0.00 C ATOM 347 CD GLU A 24 13.628 20.409 30.589 1.00 0.00 C ATOM 348 OE1 GLU A 24 13.773 19.982 31.761 1.00 0.00 O ATOM 349 OE2 GLU A 24 12.545 20.317 29.964 1.00 0.00 O1- ATOM 0 H GLU A 24 15.152 23.836 28.254 1.00 0.00 H new ATOM 0 HA GLU A 24 16.578 24.057 30.729 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.876 21.898 31.621 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.405 22.785 31.274 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.463 21.541 28.953 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.606 20.461 29.727 1.00 0.00 H new ATOM 356 N GLU A 25 17.154 22.646 27.923 1.00 0.00 N ATOM 357 CA GLU A 25 18.131 22.000 27.039 1.00 0.00 C ATOM 358 C GLU A 25 19.005 23.031 26.297 1.00 0.00 C ATOM 359 O GLU A 25 18.641 24.201 26.183 1.00 0.00 O ATOM 360 CB GLU A 25 17.415 21.033 26.071 1.00 0.00 C ATOM 361 CG GLU A 25 16.597 21.689 24.946 1.00 0.00 C ATOM 362 CD GLU A 25 16.064 20.677 23.919 1.00 0.00 C ATOM 363 OE1 GLU A 25 15.042 20.973 23.253 1.00 0.00 O ATOM 364 OE2 GLU A 25 16.639 19.577 23.738 1.00 0.00 O1- ATOM 0 H GLU A 25 16.398 23.099 27.410 1.00 0.00 H new ATOM 0 HA GLU A 25 18.814 21.414 27.653 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.164 20.384 25.618 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.750 20.395 26.652 1.00 0.00 H new ATOM 0 HG2 GLU A 25 15.758 22.230 25.383 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.218 22.424 24.434 1.00 0.00 H new ATOM 371 N CYS A 26 20.138 22.593 25.746 1.00 0.00 N ATOM 372 CA CYS A 26 21.051 23.418 24.949 1.00 0.00 C ATOM 373 C CYS A 26 21.280 22.806 23.562 1.00 0.00 C ATOM 374 O CYS A 26 21.556 21.607 23.431 1.00 0.00 O ATOM 375 CB CYS A 26 22.372 23.599 25.712 1.00 0.00 C ATOM 376 SG CYS A 26 23.838 23.955 24.692 1.00 0.00 S ATOM 0 H CYS A 26 20.456 21.629 25.844 1.00 0.00 H new ATOM 0 HA CYS A 26 20.602 24.399 24.791 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.247 24.410 26.429 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.564 22.693 26.286 1.00 0.00 H new ATOM 381 N LYS A 27 21.237 23.652 22.527 1.00 0.00 N ATOM 382 CA LYS A 27 21.651 23.315 21.157 1.00 0.00 C ATOM 383 C LYS A 27 22.390 24.477 20.487 1.00 0.00 C ATOM 384 O LYS A 27 22.051 25.645 20.684 1.00 0.00 O ATOM 385 CB LYS A 27 20.463 22.805 20.321 1.00 0.00 C ATOM 386 CG LYS A 27 19.228 23.723 20.321 1.00 0.00 C ATOM 387 CD LYS A 27 18.336 23.464 19.101 1.00 0.00 C ATOM 388 CE LYS A 27 17.789 22.030 19.016 1.00 0.00 C ATOM 389 NZ LYS A 27 17.144 21.802 17.703 1.00 0.00 N1+ ATOM 0 H LYS A 27 20.906 24.612 22.619 1.00 0.00 H new ATOM 0 HA LYS A 27 22.365 22.494 21.218 1.00 0.00 H new ATOM 0 HB2 LYS A 27 20.795 22.667 19.292 1.00 0.00 H new ATOM 0 HB3 LYS A 27 20.169 21.825 20.695 1.00 0.00 H new ATOM 0 HG2 LYS A 27 18.654 23.562 21.234 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.548 24.765 20.325 1.00 0.00 H new ATOM 0 HD2 LYS A 27 17.498 24.160 19.123 1.00 0.00 H new ATOM 0 HD3 LYS A 27 18.905 23.679 18.196 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.600 21.315 19.159 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.069 21.860 19.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.779 20.829 17.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 16.358 22.472 17.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.841 21.944 16.944 1.00 0.00 H new ATOM 403 N CYS A 28 23.398 24.167 19.679 1.00 0.00 N ATOM 404 CA CYS A 28 24.254 25.146 19.008 1.00 0.00 C ATOM 405 C CYS A 28 24.397 24.809 17.514 1.00 0.00 C ATOM 406 O CYS A 28 24.577 23.648 17.146 1.00 0.00 O ATOM 407 CB CYS A 28 25.579 25.293 19.759 1.00 0.00 C ATOM 408 SG CYS A 28 26.526 23.772 20.002 1.00 0.00 S ATOM 0 H CYS A 28 23.651 23.202 19.465 1.00 0.00 H new ATOM 0 HA CYS A 28 23.789 26.131 19.035 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.204 26.004 19.218 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.373 25.729 20.736 1.00 0.00 H new ATOM 413 N VAL A 29 24.325 25.829 16.652 1.00 0.00 N ATOM 414 CA VAL A 29 24.142 25.669 15.195 1.00 0.00 C ATOM 415 C VAL A 29 25.115 26.493 14.343 1.00 0.00 C ATOM 416 O VAL A 29 25.550 27.561 14.779 1.00 0.00 O ATOM 417 CB VAL A 29 22.695 26.008 14.783 1.00 0.00 C ATOM 418 CG1 VAL A 29 21.676 25.090 15.459 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.304 27.466 15.041 1.00 0.00 C ATOM 0 H VAL A 29 24.392 26.804 16.945 1.00 0.00 H new ATOM 0 HA VAL A 29 24.360 24.620 14.997 1.00 0.00 H new ATOM 0 HB VAL A 29 22.675 25.846 13.705 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.671 25.365 15.140 1.00 0.00 H new ATOM 0 HG12 VAL A 29 21.876 24.056 15.179 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.754 25.194 16.541 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.273 27.627 14.726 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.397 27.685 16.105 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.963 28.125 14.476 1.00 0.00 H new ATOM 429 N PRO A 30 25.465 26.031 13.127 1.00 0.00 N ATOM 430 CA PRO A 30 26.386 26.746 12.251 1.00 0.00 C ATOM 431 C PRO A 30 25.790 28.029 11.655 1.00 0.00 C ATOM 432 O PRO A 30 24.603 28.083 11.304 1.00 0.00 O ATOM 433 CB PRO A 30 26.782 25.743 11.165 1.00 0.00 C ATOM 434 CG PRO A 30 25.574 24.814 11.074 1.00 0.00 C ATOM 435 CD PRO A 30 25.088 24.758 12.522 1.00 0.00 C ATOM 0 HA PRO A 30 27.250 27.098 12.815 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.979 26.239 10.214 1.00 0.00 H new ATOM 0 HB3 PRO A 30 27.687 25.198 11.434 1.00 0.00 H new ATOM 0 HG2 PRO A 30 24.809 25.208 10.404 1.00 0.00 H new ATOM 0 HG3 PRO A 30 25.848 23.828 10.700 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.009 24.611 12.565 1.00 0.00 H new ATOM 0 HD3 PRO A 30 25.545 23.924 13.054 1.00 0.00 H new ATOM 443 N TYR A 31 26.665 29.027 11.480 1.00 0.00 N ATOM 444 CA TYR A 31 26.411 30.291 10.767 1.00 0.00 C ATOM 445 C TYR A 31 26.073 30.058 9.291 1.00 0.00 C ATOM 446 O TYR A 31 25.146 30.731 8.788 1.00 0.00 O ATOM 447 CB TYR A 31 27.632 31.226 10.908 1.00 0.00 C ATOM 448 CG TYR A 31 27.839 31.850 12.281 1.00 0.00 C ATOM 449 CD1 TYR A 31 28.440 31.109 13.318 1.00 0.00 C ATOM 450 CD2 TYR A 31 27.472 33.189 12.511 1.00 0.00 C ATOM 451 CE1 TYR A 31 28.652 31.693 14.580 1.00 0.00 C ATOM 452 CE2 TYR A 31 27.683 33.782 13.777 1.00 0.00 C ATOM 453 CZ TYR A 31 28.265 33.029 14.817 1.00 0.00 C ATOM 454 OH TYR A 31 28.472 33.574 16.045 1.00 0.00 O ATOM 455 OXT TYR A 31 26.760 29.230 8.642 1.00 0.00 O1- ATOM 0 H TYR A 31 27.615 28.976 11.848 1.00 0.00 H new ATOM 0 HA TYR A 31 25.541 30.765 11.222 1.00 0.00 H new ATOM 0 HB2 TYR A 31 28.528 30.663 10.648 1.00 0.00 H new ATOM 0 HB3 TYR A 31 27.537 32.029 10.177 1.00 0.00 H new ATOM 0 HD1 TYR A 31 28.740 30.086 13.143 1.00 0.00 H new ATOM 0 HD2 TYR A 31 27.026 33.767 11.715 1.00 0.00 H new ATOM 0 HE1 TYR A 31 29.112 31.117 15.369 1.00 0.00 H new ATOM 0 HE2 TYR A 31 27.399 34.810 13.947 1.00 0.00 H new ATOM 0 HH TYR A 31 28.153 34.501 16.050 1.00 0.00 H new