USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 222 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= 0.678 K(o=0.68,f=-4.7!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.795 K(o=-0.8,f=0) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 15.405 26.725 18.994 1.00 0.00 N ATOM 34 CA CYS A 3 16.820 27.088 19.156 1.00 0.00 C ATOM 35 C CYS A 3 17.215 28.481 18.625 1.00 0.00 C ATOM 36 O CYS A 3 16.740 28.952 17.590 1.00 0.00 O ATOM 37 CB CYS A 3 17.701 26.072 18.411 1.00 0.00 C ATOM 38 SG CYS A 3 18.331 24.659 19.336 1.00 0.00 S ATOM 0 HA CYS A 3 16.973 27.093 20.235 1.00 0.00 H new ATOM 0 HB2 CYS A 3 17.128 25.689 17.566 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.555 26.609 17.999 1.00 0.00 H new ATOM 43 N ASN A 4 18.207 29.084 19.285 1.00 0.00 N ATOM 44 CA ASN A 4 18.956 30.240 18.823 1.00 0.00 C ATOM 45 C ASN A 4 20.405 30.079 19.295 1.00 0.00 C ATOM 46 O ASN A 4 20.684 30.117 20.499 1.00 0.00 O ATOM 47 CB ASN A 4 18.339 31.545 19.331 1.00 0.00 C ATOM 48 CG ASN A 4 19.090 32.723 18.776 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.870 33.381 19.444 1.00 0.00 O ATOM 50 ND2 ASN A 4 18.994 32.907 17.489 1.00 0.00 N ATOM 0 H ASN A 4 18.520 28.758 20.200 1.00 0.00 H new ATOM 0 HA ASN A 4 18.926 30.294 17.735 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.291 31.600 19.035 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.365 31.568 20.420 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.575 33.608 17.029 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.338 32.350 16.942 1.00 0.00 H new ATOM 57 N LEU A 5 21.323 29.867 18.354 1.00 0.00 N ATOM 58 CA LEU A 5 22.736 29.591 18.647 1.00 0.00 C ATOM 59 C LEU A 5 23.352 30.703 19.514 1.00 0.00 C ATOM 60 O LEU A 5 23.989 30.413 20.527 1.00 0.00 O ATOM 61 CB LEU A 5 23.496 29.401 17.319 1.00 0.00 C ATOM 62 CG LEU A 5 24.617 28.346 17.354 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.275 28.262 15.977 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.706 28.633 18.383 1.00 0.00 C ATOM 0 H LEU A 5 21.109 29.881 17.357 1.00 0.00 H new ATOM 0 HA LEU A 5 22.816 28.672 19.228 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.780 29.123 16.545 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.928 30.358 17.025 1.00 0.00 H new ATOM 0 HG LEU A 5 24.140 27.408 17.639 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.069 27.516 15.998 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.530 27.977 15.234 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.696 29.233 15.715 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.458 27.845 18.346 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.174 29.592 18.160 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.265 28.667 19.379 1.00 0.00 H new ATOM 76 N ARG A 6 23.070 31.977 19.209 1.00 0.00 N ATOM 77 CA ARG A 6 23.533 33.108 20.034 1.00 0.00 C ATOM 78 C ARG A 6 22.941 33.151 21.440 1.00 0.00 C ATOM 79 O ARG A 6 23.709 33.347 22.385 1.00 0.00 O ATOM 80 CB ARG A 6 23.328 34.437 19.291 1.00 0.00 C ATOM 81 CG ARG A 6 24.488 34.734 18.324 1.00 0.00 C ATOM 82 CD ARG A 6 25.864 34.826 19.008 1.00 0.00 C ATOM 83 NE ARG A 6 25.848 35.761 20.149 1.00 0.00 N ATOM 84 CZ ARG A 6 26.849 36.019 20.966 1.00 0.00 C ATOM 85 NH1 ARG A 6 27.902 35.265 21.090 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.815 37.080 21.704 1.00 0.00 N ATOM 0 H ARG A 6 22.522 32.254 18.395 1.00 0.00 H new ATOM 0 HA ARG A 6 24.600 32.947 20.190 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.391 34.402 18.735 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.240 35.248 20.014 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.523 33.954 17.564 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.286 35.673 17.808 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.165 33.837 19.353 1.00 0.00 H new ATOM 0 HD3 ARG A 6 26.610 35.151 18.282 1.00 0.00 H new ATOM 0 HE ARG A 6 24.974 36.258 20.323 1.00 0.00 H new ATOM 0 HH11 ARG A 6 27.988 34.414 20.534 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.641 35.525 21.743 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.016 37.712 21.652 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.587 37.285 22.338 1.00 0.00 H new ATOM 100 N ARG A 7 21.641 32.883 21.627 1.00 0.00 N ATOM 101 CA ARG A 7 21.075 32.754 22.982 1.00 0.00 C ATOM 102 C ARG A 7 21.741 31.612 23.759 1.00 0.00 C ATOM 103 O ARG A 7 21.994 31.755 24.954 1.00 0.00 O ATOM 104 CB ARG A 7 19.549 32.568 22.888 1.00 0.00 C ATOM 105 CG ARG A 7 18.868 32.454 24.261 1.00 0.00 C ATOM 106 CD ARG A 7 17.348 32.659 24.226 1.00 0.00 C ATOM 107 NE ARG A 7 16.650 31.740 23.311 1.00 0.00 N ATOM 108 CZ ARG A 7 16.298 30.485 23.505 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.601 29.793 24.561 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.601 29.876 22.601 1.00 0.00 N ATOM 0 H ARG A 7 20.968 32.753 20.871 1.00 0.00 H new ATOM 0 HA ARG A 7 21.278 33.669 23.539 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.119 33.410 22.345 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.334 31.671 22.307 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.082 31.471 24.680 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.308 33.190 24.935 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.949 32.529 25.232 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.135 33.686 23.929 1.00 0.00 H new ATOM 0 HE ARG A 7 16.405 32.129 22.400 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.147 30.218 25.310 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.293 28.824 24.641 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.330 30.367 21.749 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.323 28.905 22.740 1.00 0.00 H new ATOM 124 N CYS A 8 22.086 30.523 23.071 1.00 0.00 N ATOM 125 CA CYS A 8 22.774 29.372 23.651 1.00 0.00 C ATOM 126 C CYS A 8 24.225 29.687 24.068 1.00 0.00 C ATOM 127 O CYS A 8 24.627 29.359 25.184 1.00 0.00 O ATOM 128 CB CYS A 8 22.696 28.204 22.661 1.00 0.00 C ATOM 129 SG CYS A 8 23.372 26.647 23.288 1.00 0.00 S ATOM 0 H CYS A 8 21.891 30.416 22.076 1.00 0.00 H new ATOM 0 HA CYS A 8 22.271 29.096 24.578 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.654 28.048 22.383 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.231 28.478 21.751 1.00 0.00 H new ATOM 134 N GLU A 9 25.001 30.396 23.239 1.00 0.00 N ATOM 135 CA GLU A 9 26.351 30.864 23.613 1.00 0.00 C ATOM 136 C GLU A 9 26.340 31.747 24.873 1.00 0.00 C ATOM 137 O GLU A 9 27.167 31.554 25.771 1.00 0.00 O ATOM 138 CB GLU A 9 27.015 31.642 22.461 1.00 0.00 C ATOM 139 CG GLU A 9 27.458 30.743 21.298 1.00 0.00 C ATOM 140 CD GLU A 9 28.432 31.438 20.333 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.207 30.721 19.657 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.487 32.692 20.263 1.00 0.00 O1- ATOM 0 H GLU A 9 24.718 30.662 22.296 1.00 0.00 H new ATOM 0 HA GLU A 9 26.929 29.965 23.828 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.316 32.390 22.087 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.882 32.179 22.846 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.932 29.847 21.700 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.578 30.417 20.744 1.00 0.00 H new ATOM 149 N LEU A 10 25.379 32.675 24.968 1.00 0.00 N ATOM 150 CA LEU A 10 25.186 33.550 26.130 1.00 0.00 C ATOM 151 C LEU A 10 24.648 32.803 27.362 1.00 0.00 C ATOM 152 O LEU A 10 24.915 33.219 28.494 1.00 0.00 O ATOM 153 CB LEU A 10 24.238 34.697 25.734 1.00 0.00 C ATOM 154 CG LEU A 10 24.813 35.688 24.707 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.724 36.674 24.287 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.987 36.485 25.283 1.00 0.00 C ATOM 0 H LEU A 10 24.701 32.841 24.224 1.00 0.00 H new ATOM 0 HA LEU A 10 26.160 33.944 26.420 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.321 34.268 25.329 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.962 35.248 26.633 1.00 0.00 H new ATOM 0 HG LEU A 10 25.168 35.109 23.854 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.130 37.377 23.559 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.892 36.129 23.840 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.371 37.221 25.162 1.00 0.00 H new ATOM 0 HD21 LEU A 10 26.365 37.173 24.527 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.651 37.050 26.153 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.781 35.800 25.579 1.00 0.00 H new ATOM 168 N SER A 11 23.913 31.703 27.165 1.00 0.00 N ATOM 169 CA SER A 11 23.469 30.812 28.244 1.00 0.00 C ATOM 170 C SER A 11 24.658 30.046 28.830 1.00 0.00 C ATOM 171 O SER A 11 24.924 30.127 30.032 1.00 0.00 O ATOM 172 CB SER A 11 22.382 29.850 27.742 1.00 0.00 C ATOM 173 OG SER A 11 22.060 28.919 28.752 1.00 0.00 O ATOM 0 H SER A 11 23.606 31.402 26.240 1.00 0.00 H new ATOM 0 HA SER A 11 23.035 31.420 29.038 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.492 30.411 27.455 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.730 29.327 26.851 1.00 0.00 H new ATOM 0 HG SER A 11 21.365 28.310 28.426 1.00 0.00 H new ATOM 179 N CYS A 12 25.449 29.383 27.982 1.00 0.00 N ATOM 180 CA CYS A 12 26.608 28.595 28.405 1.00 0.00 C ATOM 181 C CYS A 12 27.719 29.436 29.054 1.00 0.00 C ATOM 182 O CYS A 12 28.432 28.937 29.928 1.00 0.00 O ATOM 183 CB CYS A 12 27.144 27.824 27.198 1.00 0.00 C ATOM 184 SG CYS A 12 25.973 26.616 26.534 1.00 0.00 S ATOM 0 H CYS A 12 25.301 29.379 26.973 1.00 0.00 H new ATOM 0 HA CYS A 12 26.275 27.907 29.182 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.407 28.532 26.412 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.061 27.309 27.484 1.00 0.00 H new ATOM 189 N ARG A 13 27.843 30.726 28.711 1.00 0.00 N ATOM 190 CA ARG A 13 28.788 31.654 29.361 1.00 0.00 C ATOM 191 C ARG A 13 28.509 31.854 30.865 1.00 0.00 C ATOM 192 O ARG A 13 29.449 32.108 31.613 1.00 0.00 O ATOM 193 CB ARG A 13 28.814 32.972 28.569 1.00 0.00 C ATOM 194 CG ARG A 13 29.950 33.908 29.020 1.00 0.00 C ATOM 195 CD ARG A 13 30.044 35.170 28.155 1.00 0.00 C ATOM 196 NE ARG A 13 29.016 36.166 28.506 1.00 0.00 N ATOM 197 CZ ARG A 13 28.945 37.397 28.035 1.00 0.00 C ATOM 198 NH1 ARG A 13 29.673 37.807 27.036 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 28.133 38.259 28.564 1.00 0.00 N ATOM 0 H ARG A 13 27.290 31.160 27.972 1.00 0.00 H new ATOM 0 HA ARG A 13 29.784 31.211 29.337 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.928 32.752 27.508 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.858 33.482 28.688 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.790 34.194 30.060 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.898 33.371 28.979 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.032 35.615 28.271 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.939 34.897 27.105 1.00 0.00 H new ATOM 0 HE ARG A 13 28.297 35.879 29.170 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.329 37.168 26.587 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.587 38.767 26.703 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.543 37.988 29.350 1.00 0.00 H new ATOM 0 HH22 ARG A 13 28.085 39.208 28.194 1.00 0.00 H new ATOM 213 N SER A 14 27.277 31.619 31.334 1.00 0.00 N ATOM 214 CA SER A 14 26.917 31.590 32.768 1.00 0.00 C ATOM 215 C SER A 14 27.632 30.471 33.547 1.00 0.00 C ATOM 216 O SER A 14 28.044 30.655 34.695 1.00 0.00 O ATOM 217 CB SER A 14 25.401 31.405 32.879 1.00 0.00 C ATOM 218 OG SER A 14 24.944 31.491 34.210 1.00 0.00 O ATOM 0 H SER A 14 26.483 31.439 30.720 1.00 0.00 H new ATOM 0 HA SER A 14 27.238 32.532 33.213 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.900 32.163 32.276 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.125 30.435 32.465 1.00 0.00 H new ATOM 0 HG SER A 14 23.972 31.368 34.231 1.00 0.00 H new ATOM 224 N LEU A 15 27.849 29.325 32.888 1.00 0.00 N ATOM 225 CA LEU A 15 28.695 28.233 33.381 1.00 0.00 C ATOM 226 C LEU A 15 30.186 28.516 33.108 1.00 0.00 C ATOM 227 O LEU A 15 31.051 28.125 33.892 1.00 0.00 O ATOM 228 CB LEU A 15 28.266 26.906 32.715 1.00 0.00 C ATOM 229 CG LEU A 15 26.759 26.581 32.753 1.00 0.00 C ATOM 230 CD1 LEU A 15 26.507 25.217 32.107 1.00 0.00 C ATOM 231 CD2 LEU A 15 26.199 26.560 34.174 1.00 0.00 C ATOM 0 H LEU A 15 27.432 29.128 31.978 1.00 0.00 H new ATOM 0 HA LEU A 15 28.566 28.154 34.460 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.586 26.927 31.673 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.805 26.091 33.198 1.00 0.00 H new ATOM 0 HG LEU A 15 26.251 27.372 32.202 1.00 0.00 H new ATOM 0 HD11 LEU A 15 25.441 24.992 32.136 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.845 25.237 31.071 1.00 0.00 H new ATOM 0 HD13 LEU A 15 27.055 24.449 32.653 1.00 0.00 H new ATOM 0 HD21 LEU A 15 25.135 26.326 34.142 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.720 25.802 34.759 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.342 27.537 34.636 1.00 0.00 H new ATOM 243 N GLY A 16 30.482 29.213 32.006 1.00 0.00 N ATOM 244 CA GLY A 16 31.828 29.531 31.513 1.00 0.00 C ATOM 245 C GLY A 16 32.213 28.769 30.237 1.00 0.00 C ATOM 246 O GLY A 16 33.404 28.612 29.962 1.00 0.00 O ATOM 0 H GLY A 16 29.752 29.591 31.402 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.891 30.602 31.319 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.554 29.305 32.294 1.00 0.00 H new ATOM 250 N LEU A 17 31.229 28.257 29.486 1.00 0.00 N ATOM 251 CA LEU A 17 31.397 27.350 28.343 1.00 0.00 C ATOM 252 C LEU A 17 30.946 27.978 27.012 1.00 0.00 C ATOM 253 O LEU A 17 30.325 29.045 26.975 1.00 0.00 O ATOM 254 CB LEU A 17 30.615 26.043 28.598 1.00 0.00 C ATOM 255 CG LEU A 17 30.824 25.368 29.958 1.00 0.00 C ATOM 256 CD1 LEU A 17 30.006 24.081 30.053 1.00 0.00 C ATOM 257 CD2 LEU A 17 32.289 25.032 30.224 1.00 0.00 C ATOM 0 H LEU A 17 30.249 28.474 29.667 1.00 0.00 H new ATOM 0 HA LEU A 17 32.463 27.141 28.251 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.552 26.255 28.484 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.883 25.329 27.819 1.00 0.00 H new ATOM 0 HG LEU A 17 30.492 26.085 30.709 1.00 0.00 H new ATOM 0 HD11 LEU A 17 30.169 23.618 31.026 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.948 24.313 29.934 1.00 0.00 H new ATOM 0 HD13 LEU A 17 30.317 23.393 29.267 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.382 24.556 31.200 1.00 0.00 H new ATOM 0 HD22 LEU A 17 32.652 24.353 29.453 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.881 25.947 30.209 1.00 0.00 H new ATOM 269 N LEU A 18 31.216 27.268 25.915 1.00 0.00 N ATOM 270 CA LEU A 18 30.673 27.567 24.583 1.00 0.00 C ATOM 271 C LEU A 18 29.326 26.863 24.413 1.00 0.00 C ATOM 272 O LEU A 18 29.082 25.863 25.084 1.00 0.00 O ATOM 273 CB LEU A 18 31.656 27.094 23.500 1.00 0.00 C ATOM 274 CG LEU A 18 32.945 27.927 23.412 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.917 27.243 22.453 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.679 29.345 22.900 1.00 0.00 C ATOM 0 H LEU A 18 31.829 26.453 25.925 1.00 0.00 H new ATOM 0 HA LEU A 18 30.531 28.643 24.482 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.921 26.055 23.694 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.154 27.119 22.533 1.00 0.00 H new ATOM 0 HG LEU A 18 33.362 27.997 24.417 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.834 27.828 22.385 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.150 26.244 22.822 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.461 27.167 21.466 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.618 29.897 22.854 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.238 29.296 21.904 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.992 29.853 23.576 1.00 0.00 H new ATOM 288 N GLY A 19 28.472 27.360 23.512 1.00 0.00 N ATOM 289 CA GLY A 19 27.152 26.786 23.224 1.00 0.00 C ATOM 290 C GLY A 19 26.934 26.485 21.740 1.00 0.00 C ATOM 291 O GLY A 19 27.487 27.181 20.885 1.00 0.00 O ATOM 0 H GLY A 19 28.682 28.187 22.952 1.00 0.00 H new ATOM 0 HA2 GLY A 19 27.031 25.866 23.796 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.381 27.477 23.565 1.00 0.00 H new ATOM 295 N LYS A 20 26.134 25.452 21.446 1.00 0.00 N ATOM 296 CA LYS A 20 25.640 25.072 20.107 1.00 0.00 C ATOM 297 C LYS A 20 24.220 24.489 20.202 1.00 0.00 C ATOM 298 O LYS A 20 23.855 23.922 21.232 1.00 0.00 O ATOM 299 CB LYS A 20 26.585 24.052 19.429 1.00 0.00 C ATOM 300 CG LYS A 20 27.832 24.668 18.763 1.00 0.00 C ATOM 301 CD LYS A 20 29.116 24.549 19.600 1.00 0.00 C ATOM 302 CE LYS A 20 30.269 25.371 19.004 1.00 0.00 C ATOM 303 NZ LYS A 20 30.809 24.808 17.745 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.793 24.822 22.172 1.00 0.00 H new ATOM 0 HA LYS A 20 25.615 25.974 19.495 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.910 23.327 20.176 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.022 23.502 18.675 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.993 24.183 17.800 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.639 25.722 18.561 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.918 24.886 20.617 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.412 23.502 19.663 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.922 26.387 18.818 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.073 25.438 19.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.582 25.411 17.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.170 23.849 17.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.054 24.769 17.031 1.00 0.00 H new ATOM 317 N CYS A 21 23.426 24.612 19.135 1.00 0.00 N ATOM 318 CA CYS A 21 22.149 23.898 19.014 1.00 0.00 C ATOM 319 C CYS A 21 22.365 22.488 18.427 1.00 0.00 C ATOM 320 O CYS A 21 22.751 22.355 17.260 1.00 0.00 O ATOM 321 CB CYS A 21 21.162 24.689 18.149 1.00 0.00 C ATOM 322 SG CYS A 21 19.569 23.838 17.941 1.00 0.00 S ATOM 0 H CYS A 21 23.647 25.205 18.335 1.00 0.00 H new ATOM 0 HA CYS A 21 21.725 23.796 20.013 1.00 0.00 H new ATOM 0 HB2 CYS A 21 20.991 25.666 18.602 1.00 0.00 H new ATOM 0 HB3 CYS A 21 21.605 24.865 17.169 1.00 0.00 H new ATOM 327 N ILE A 22 22.096 21.441 19.212 1.00 0.00 N ATOM 328 CA ILE A 22 22.322 20.033 18.847 1.00 0.00 C ATOM 329 C ILE A 22 21.104 19.188 19.246 1.00 0.00 C ATOM 330 O ILE A 22 20.802 19.021 20.430 1.00 0.00 O ATOM 331 CB ILE A 22 23.638 19.498 19.473 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.856 20.366 19.064 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.852 18.027 19.063 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.194 19.935 19.677 1.00 0.00 C ATOM 0 H ILE A 22 21.703 21.549 20.147 1.00 0.00 H new ATOM 0 HA ILE A 22 22.440 19.960 17.766 1.00 0.00 H new ATOM 0 HB ILE A 22 23.549 19.556 20.558 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.948 20.347 17.978 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.659 21.399 19.349 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.777 17.657 19.505 1.00 0.00 H new ATOM 0 HG22 ILE A 22 23.015 17.425 19.416 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.916 17.958 17.977 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.984 20.602 19.332 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.128 19.982 20.764 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.422 18.914 19.371 1.00 0.00 H new ATOM 346 N GLY A 23 20.398 18.651 18.248 1.00 0.00 N ATOM 347 CA GLY A 23 19.147 17.908 18.433 1.00 0.00 C ATOM 348 C GLY A 23 17.933 18.812 18.685 1.00 0.00 C ATOM 349 O GLY A 23 17.017 18.416 19.406 1.00 0.00 O ATOM 0 H GLY A 23 20.684 18.721 17.271 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.960 17.300 17.548 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.261 17.223 19.273 1.00 0.00 H new ATOM 353 N GLU A 24 17.954 20.036 18.145 1.00 0.00 N ATOM 354 CA GLU A 24 17.000 21.124 18.433 1.00 0.00 C ATOM 355 C GLU A 24 16.908 21.452 19.939 1.00 0.00 C ATOM 356 O GLU A 24 15.842 21.742 20.487 1.00 0.00 O ATOM 357 CB GLU A 24 15.657 20.929 17.699 1.00 0.00 C ATOM 358 CG GLU A 24 15.865 20.732 16.181 1.00 0.00 C ATOM 359 CD GLU A 24 14.734 21.337 15.343 1.00 0.00 C ATOM 360 OE1 GLU A 24 14.774 22.559 15.059 1.00 0.00 O ATOM 361 OE2 GLU A 24 13.795 20.599 14.950 1.00 0.00 O1- ATOM 0 H GLU A 24 18.664 20.311 17.467 1.00 0.00 H new ATOM 0 HA GLU A 24 17.400 22.043 18.004 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.138 20.064 18.112 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.018 21.795 17.870 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.812 21.186 15.887 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.941 19.666 15.965 1.00 0.00 H new ATOM 368 N GLU A 25 18.065 21.422 20.605 1.00 0.00 N ATOM 369 CA GLU A 25 18.305 21.806 21.999 1.00 0.00 C ATOM 370 C GLU A 25 19.627 22.566 22.141 1.00 0.00 C ATOM 371 O GLU A 25 20.607 22.230 21.476 1.00 0.00 O ATOM 372 CB GLU A 25 18.422 20.552 22.887 1.00 0.00 C ATOM 373 CG GLU A 25 17.093 19.893 23.255 1.00 0.00 C ATOM 374 CD GLU A 25 16.183 20.809 24.077 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.622 21.853 24.613 1.00 0.00 O ATOM 376 OE2 GLU A 25 14.974 20.501 24.168 1.00 0.00 O1- ATOM 0 H GLU A 25 18.922 21.105 20.151 1.00 0.00 H new ATOM 0 HA GLU A 25 17.467 22.432 22.304 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.044 19.819 22.373 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.942 20.823 23.806 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.575 19.597 22.343 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.289 18.982 23.820 1.00 0.00 H new ATOM 383 N CYS A 26 19.692 23.548 23.041 1.00 0.00 N ATOM 384 CA CYS A 26 20.967 24.145 23.429 1.00 0.00 C ATOM 385 C CYS A 26 21.782 23.150 24.279 1.00 0.00 C ATOM 386 O CYS A 26 21.256 22.577 25.243 1.00 0.00 O ATOM 387 CB CYS A 26 20.718 25.455 24.188 1.00 0.00 C ATOM 388 SG CYS A 26 22.204 26.214 24.900 1.00 0.00 S ATOM 0 H CYS A 26 18.879 23.944 23.512 1.00 0.00 H new ATOM 0 HA CYS A 26 21.547 24.375 22.535 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.252 26.169 23.509 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.004 25.264 24.990 1.00 0.00 H new ATOM 393 N LYS A 27 23.069 22.981 23.951 1.00 0.00 N ATOM 394 CA LYS A 27 24.061 22.241 24.747 1.00 0.00 C ATOM 395 C LYS A 27 25.385 23.002 24.841 1.00 0.00 C ATOM 396 O LYS A 27 25.747 23.733 23.917 1.00 0.00 O ATOM 397 CB LYS A 27 24.287 20.828 24.176 1.00 0.00 C ATOM 398 CG LYS A 27 23.124 19.867 24.488 1.00 0.00 C ATOM 399 CD LYS A 27 23.435 18.394 24.165 1.00 0.00 C ATOM 400 CE LYS A 27 24.733 17.843 24.780 1.00 0.00 C ATOM 401 NZ LYS A 27 24.794 17.989 26.258 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.464 23.369 23.094 1.00 0.00 H new ATOM 0 HA LYS A 27 23.660 22.142 25.756 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.419 20.894 23.096 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.211 20.419 24.585 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.867 19.952 25.544 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.246 20.177 23.921 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.602 17.781 24.508 1.00 0.00 H new ATOM 0 HD3 LYS A 27 23.489 18.281 23.082 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.829 16.788 24.522 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.584 18.359 24.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.692 17.599 26.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.732 18.996 26.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.001 17.474 26.691 1.00 0.00 H new ATOM 415 N CYS A 28 26.111 22.808 25.947 1.00 0.00 N ATOM 416 CA CYS A 28 27.397 23.475 26.199 1.00 0.00 C ATOM 417 C CYS A 28 28.598 22.530 26.074 1.00 0.00 C ATOM 418 O CYS A 28 28.510 21.359 26.457 1.00 0.00 O ATOM 419 CB CYS A 28 27.412 24.172 27.561 1.00 0.00 C ATOM 420 SG CYS A 28 25.950 25.164 27.954 1.00 0.00 S ATOM 0 H CYS A 28 25.823 22.181 26.698 1.00 0.00 H new ATOM 0 HA CYS A 28 27.497 24.228 25.418 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.532 23.414 28.335 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.289 24.817 27.608 1.00 0.00 H new ATOM 425 N VAL A 29 29.729 23.050 25.586 1.00 0.00 N ATOM 426 CA VAL A 29 30.912 22.263 25.184 1.00 0.00 C ATOM 427 C VAL A 29 32.246 22.894 25.607 1.00 0.00 C ATOM 428 O VAL A 29 32.361 24.113 25.770 1.00 0.00 O ATOM 429 CB VAL A 29 30.909 22.003 23.661 1.00 0.00 C ATOM 430 CG1 VAL A 29 29.699 21.172 23.221 1.00 0.00 C ATOM 431 CG2 VAL A 29 30.945 23.287 22.823 1.00 0.00 C ATOM 0 H VAL A 29 29.856 24.053 25.454 1.00 0.00 H new ATOM 0 HA VAL A 29 30.832 21.316 25.718 1.00 0.00 H new ATOM 0 HB VAL A 29 31.828 21.446 23.478 1.00 0.00 H new ATOM 0 HG11 VAL A 29 29.739 21.014 22.143 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.715 20.208 23.730 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.781 21.702 23.477 1.00 0.00 H new ATOM 0 HG21 VAL A 29 30.941 23.030 21.764 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.070 23.896 23.052 1.00 0.00 H new ATOM 0 HG23 VAL A 29 31.849 23.849 23.057 1.00 0.00 H new ATOM 441 N TYR A 30 33.268 22.043 25.751 1.00 0.00 N ATOM 442 CA TYR A 30 34.646 22.417 26.099 1.00 0.00 C ATOM 443 C TYR A 30 35.598 22.415 24.883 1.00 0.00 C ATOM 444 O TYR A 30 36.652 23.059 24.929 1.00 0.00 O ATOM 445 CB TYR A 30 35.165 21.461 27.192 1.00 0.00 C ATOM 446 CG TYR A 30 34.384 21.472 28.501 1.00 0.00 C ATOM 447 CD1 TYR A 30 33.226 20.680 28.650 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.828 22.259 29.583 1.00 0.00 C ATOM 449 CE1 TYR A 30 32.493 20.710 29.854 1.00 0.00 C ATOM 450 CE2 TYR A 30 34.110 22.271 30.797 1.00 0.00 C ATOM 451 CZ TYR A 30 32.927 21.513 30.929 1.00 0.00 C ATOM 452 OH TYR A 30 32.223 21.532 32.092 1.00 0.00 O ATOM 0 H TYR A 30 33.155 21.037 25.624 1.00 0.00 H new ATOM 0 HA TYR A 30 34.628 23.442 26.468 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.159 20.446 26.795 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.203 21.713 27.407 1.00 0.00 H new ATOM 0 HD1 TYR A 30 32.899 20.048 27.838 1.00 0.00 H new ATOM 0 HD2 TYR A 30 35.722 22.856 29.482 1.00 0.00 H new ATOM 0 HE1 TYR A 30 31.596 20.116 29.953 1.00 0.00 H new ATOM 0 HE2 TYR A 30 34.467 22.862 31.628 1.00 0.00 H new ATOM 0 HH TYR A 30 32.659 22.136 32.729 1.00 0.00 H new ATOM 462 N ASN A 31 35.274 21.686 23.800 1.00 0.00 N ATOM 463 CA ASN A 31 36.135 21.486 22.616 1.00 0.00 C ATOM 464 C ASN A 31 35.421 21.827 21.299 1.00 0.00 C ATOM 465 O ASN A 31 36.017 22.554 20.473 1.00 0.00 O ATOM 466 CB ASN A 31 36.690 20.037 22.572 1.00 0.00 C ATOM 467 CG ASN A 31 37.431 19.478 23.783 1.00 0.00 C ATOM 468 OD1 ASN A 31 37.648 18.274 23.871 1.00 0.00 O ATOM 469 ND2 ASN A 31 37.830 20.278 24.739 1.00 0.00 N ATOM 470 OXT ASN A 31 34.286 21.350 21.061 1.00 0.00 O1- ATOM 0 H ASN A 31 34.379 21.204 23.720 1.00 0.00 H new ATOM 0 HA ASN A 31 36.968 22.182 22.718 1.00 0.00 H new ATOM 0 HB2 ASN A 31 35.851 19.372 22.367 1.00 0.00 H new ATOM 0 HB3 ASN A 31 37.364 19.971 21.718 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.318 19.899 25.551 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.653 21.280 24.672 1.00 0.00 H new