USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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 X(o=0,f=0) 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 ----------------------------------------------------------------- ATOM 33 N CYS A 3 18.737 30.381 17.662 1.00 0.00 N ATOM 34 CA CYS A 3 19.424 29.309 18.388 1.00 0.00 C ATOM 35 C CYS A 3 19.646 29.646 19.879 1.00 0.00 C ATOM 36 O CYS A 3 20.081 30.743 20.237 1.00 0.00 O ATOM 37 CB CYS A 3 20.752 28.985 17.686 1.00 0.00 C ATOM 38 SG CYS A 3 21.758 27.734 18.532 1.00 0.00 S ATOM 0 HA CYS A 3 18.781 28.429 18.372 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.540 28.640 16.674 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.334 29.902 17.595 1.00 0.00 H new ATOM 43 N ASN A 4 19.358 28.687 20.762 1.00 0.00 N ATOM 44 CA ASN A 4 19.368 28.832 22.225 1.00 0.00 C ATOM 45 C ASN A 4 20.771 28.630 22.839 1.00 0.00 C ATOM 46 O ASN A 4 20.983 27.720 23.650 1.00 0.00 O ATOM 47 CB ASN A 4 18.310 27.880 22.804 1.00 0.00 C ATOM 48 CG ASN A 4 16.920 28.256 22.331 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.314 29.193 22.830 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.394 27.599 21.328 1.00 0.00 N ATOM 0 H ASN A 4 19.100 27.745 20.467 1.00 0.00 H new ATOM 0 HA ASN A 4 19.111 29.857 22.492 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.535 26.856 22.505 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.347 27.909 23.893 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.480 27.869 20.964 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.898 26.817 20.910 1.00 0.00 H new ATOM 57 N LEU A 5 21.735 29.456 22.423 1.00 0.00 N ATOM 58 CA LEU A 5 23.162 29.271 22.707 1.00 0.00 C ATOM 59 C LEU A 5 23.547 29.353 24.195 1.00 0.00 C ATOM 60 O LEU A 5 24.257 28.472 24.670 1.00 0.00 O ATOM 61 CB LEU A 5 23.962 30.265 21.844 1.00 0.00 C ATOM 62 CG LEU A 5 25.495 30.117 21.906 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.000 28.701 21.608 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.114 31.055 20.870 1.00 0.00 C ATOM 0 H LEU A 5 21.542 30.290 21.868 1.00 0.00 H new ATOM 0 HA LEU A 5 23.415 28.244 22.442 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.646 30.154 20.807 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.700 31.278 22.151 1.00 0.00 H new ATOM 0 HG LEU A 5 25.786 30.357 22.929 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.088 28.682 21.672 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.581 28.005 22.335 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.690 28.408 20.605 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.200 30.964 20.899 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.754 30.788 19.876 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.830 32.083 21.094 1.00 0.00 H new ATOM 76 N ARG A 6 23.070 30.344 24.961 1.00 0.00 N ATOM 77 CA ARG A 6 23.471 30.540 26.375 1.00 0.00 C ATOM 78 C ARG A 6 23.130 29.334 27.263 1.00 0.00 C ATOM 79 O ARG A 6 23.970 28.880 28.037 1.00 0.00 O ATOM 80 CB ARG A 6 22.824 31.836 26.901 1.00 0.00 C ATOM 81 CG ARG A 6 23.289 32.311 28.290 1.00 0.00 C ATOM 82 CD ARG A 6 24.656 33.018 28.296 1.00 0.00 C ATOM 83 NE ARG A 6 25.805 32.101 28.172 1.00 0.00 N ATOM 84 CZ ARG A 6 26.332 31.364 29.133 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.826 31.257 30.322 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.436 30.709 28.952 1.00 0.00 N ATOM 0 H ARG A 6 22.397 31.034 24.626 1.00 0.00 H new ATOM 0 HA ARG A 6 24.556 30.631 26.416 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.019 32.633 26.183 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.744 31.692 26.932 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.540 32.991 28.697 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.336 31.451 28.958 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.686 33.735 27.476 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.756 33.586 29.221 1.00 0.00 H new ATOM 0 HE ARG A 6 26.236 32.029 27.250 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.971 31.760 30.559 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.283 30.670 31.020 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.916 30.757 28.053 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.825 30.146 29.708 1.00 0.00 H new ATOM 100 N ARG A 7 21.923 28.774 27.105 1.00 0.00 N ATOM 101 CA ARG A 7 21.448 27.566 27.822 1.00 0.00 C ATOM 102 C ARG A 7 22.217 26.301 27.443 1.00 0.00 C ATOM 103 O ARG A 7 22.391 25.417 28.281 1.00 0.00 O ATOM 104 CB ARG A 7 19.950 27.352 27.563 1.00 0.00 C ATOM 105 CG ARG A 7 19.091 28.437 28.226 1.00 0.00 C ATOM 106 CD ARG A 7 17.619 28.276 27.846 1.00 0.00 C ATOM 107 NE ARG A 7 17.027 27.063 28.437 1.00 0.00 N ATOM 108 CZ ARG A 7 15.929 26.447 28.050 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.214 26.813 27.030 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.511 25.419 28.713 1.00 0.00 N ATOM 0 H ARG A 7 21.228 29.152 26.461 1.00 0.00 H new ATOM 0 HA ARG A 7 21.627 27.746 28.882 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.765 27.349 26.489 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.653 26.374 27.940 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.199 28.381 29.309 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.444 29.422 27.921 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.061 29.151 28.179 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.527 28.233 26.761 1.00 0.00 H new ATOM 0 HE ARG A 7 17.521 26.656 29.232 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.493 27.622 26.475 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.373 26.291 26.783 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.030 25.092 29.528 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.662 24.935 28.421 1.00 0.00 H new ATOM 124 N CYS A 8 22.687 26.224 26.200 1.00 0.00 N ATOM 125 CA CYS A 8 23.613 25.189 25.753 1.00 0.00 C ATOM 126 C CYS A 8 24.987 25.378 26.422 1.00 0.00 C ATOM 127 O CYS A 8 25.415 24.532 27.200 1.00 0.00 O ATOM 128 CB CYS A 8 23.661 25.230 24.222 1.00 0.00 C ATOM 129 SG CYS A 8 24.683 24.002 23.382 1.00 0.00 S ATOM 0 H CYS A 8 22.432 26.886 25.468 1.00 0.00 H new ATOM 0 HA CYS A 8 23.279 24.195 26.052 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.641 25.128 23.852 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.011 26.218 23.924 1.00 0.00 H new ATOM 134 N GLU A 9 25.621 26.538 26.227 1.00 0.00 N ATOM 135 CA GLU A 9 26.946 26.900 26.751 1.00 0.00 C ATOM 136 C GLU A 9 27.111 26.682 28.264 1.00 0.00 C ATOM 137 O GLU A 9 28.132 26.131 28.686 1.00 0.00 O ATOM 138 CB GLU A 9 27.214 28.377 26.416 1.00 0.00 C ATOM 139 CG GLU A 9 27.676 28.606 24.967 1.00 0.00 C ATOM 140 CD GLU A 9 29.205 28.722 24.878 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.903 27.966 25.592 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.721 29.636 24.187 1.00 0.00 O1- ATOM 0 H GLU A 9 25.206 27.288 25.673 1.00 0.00 H new ATOM 0 HA GLU A 9 27.666 26.235 26.275 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.305 28.952 26.594 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.973 28.763 27.096 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.335 27.782 24.340 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.217 29.514 24.577 1.00 0.00 H new ATOM 149 N LEU A 10 26.115 27.057 29.080 1.00 0.00 N ATOM 150 CA LEU A 10 26.159 26.849 30.536 1.00 0.00 C ATOM 151 C LEU A 10 26.056 25.365 30.920 1.00 0.00 C ATOM 152 O LEU A 10 26.681 24.926 31.888 1.00 0.00 O ATOM 153 CB LEU A 10 25.112 27.751 31.224 1.00 0.00 C ATOM 154 CG LEU A 10 23.646 27.279 31.250 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.351 26.379 32.455 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.707 28.485 31.361 1.00 0.00 C ATOM 0 H LEU A 10 25.262 27.510 28.753 1.00 0.00 H new ATOM 0 HA LEU A 10 27.138 27.152 30.907 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.431 27.903 32.255 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.139 28.725 30.735 1.00 0.00 H new ATOM 0 HG LEU A 10 23.485 26.723 30.326 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.306 26.071 32.432 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.990 25.497 32.416 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.547 26.928 33.376 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.673 28.141 31.379 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.923 29.031 32.279 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.856 29.142 30.504 1.00 0.00 H new ATOM 168 N SER A 11 25.297 24.583 30.150 1.00 0.00 N ATOM 169 CA SER A 11 25.150 23.135 30.338 1.00 0.00 C ATOM 170 C SER A 11 26.407 22.371 29.899 1.00 0.00 C ATOM 171 O SER A 11 26.819 21.415 30.557 1.00 0.00 O ATOM 172 CB SER A 11 23.920 22.660 29.563 1.00 0.00 C ATOM 173 OG SER A 11 23.456 21.418 30.055 1.00 0.00 O ATOM 0 H SER A 11 24.757 24.943 29.363 1.00 0.00 H new ATOM 0 HA SER A 11 25.018 22.929 31.400 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.128 23.404 29.641 1.00 0.00 H new ATOM 0 HB3 SER A 11 24.167 22.566 28.505 1.00 0.00 H new ATOM 0 HG SER A 11 22.668 21.137 29.544 1.00 0.00 H new ATOM 179 N CYS A 12 27.068 22.833 28.832 1.00 0.00 N ATOM 180 CA CYS A 12 28.373 22.338 28.396 1.00 0.00 C ATOM 181 C CYS A 12 29.461 22.642 29.447 1.00 0.00 C ATOM 182 O CYS A 12 30.294 21.779 29.739 1.00 0.00 O ATOM 183 CB CYS A 12 28.705 22.946 27.022 1.00 0.00 C ATOM 184 SG CYS A 12 27.435 22.739 25.750 1.00 0.00 S ATOM 0 H CYS A 12 26.701 23.576 28.237 1.00 0.00 H new ATOM 0 HA CYS A 12 28.340 21.253 28.295 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.894 24.012 27.152 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.632 22.500 26.661 1.00 0.00 H new ATOM 189 N ARG A 13 29.392 23.809 30.109 1.00 0.00 N ATOM 190 CA ARG A 13 30.289 24.189 31.215 1.00 0.00 C ATOM 191 C ARG A 13 30.167 23.274 32.443 1.00 0.00 C ATOM 192 O ARG A 13 31.168 23.067 33.128 1.00 0.00 O ATOM 193 CB ARG A 13 30.051 25.669 31.577 1.00 0.00 C ATOM 194 CG ARG A 13 31.084 26.300 32.534 1.00 0.00 C ATOM 195 CD ARG A 13 32.548 26.123 32.101 1.00 0.00 C ATOM 196 NE ARG A 13 32.755 26.513 30.696 1.00 0.00 N ATOM 197 CZ ARG A 13 33.515 25.912 29.805 1.00 0.00 C ATOM 198 NH1 ARG A 13 34.400 25.007 30.097 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 33.390 26.214 28.554 1.00 0.00 N ATOM 0 H ARG A 13 28.701 24.526 29.888 1.00 0.00 H new ATOM 0 HA ARG A 13 31.315 24.060 30.870 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.034 26.251 30.655 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.063 25.759 32.028 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.872 27.365 32.625 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.956 25.863 33.525 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.192 26.724 32.743 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.844 25.083 32.237 1.00 0.00 H new ATOM 0 HE ARG A 13 32.253 27.342 30.378 1.00 0.00 H new ATOM 0 HH11 ARG A 13 34.538 24.723 31.067 1.00 0.00 H new ATOM 0 HH12 ARG A 13 34.957 24.580 29.356 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.706 26.913 28.264 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.975 25.753 27.857 1.00 0.00 H new ATOM 213 N SER A 14 29.002 22.662 32.686 1.00 0.00 N ATOM 214 CA SER A 14 28.838 21.621 33.717 1.00 0.00 C ATOM 215 C SER A 14 29.666 20.356 33.417 1.00 0.00 C ATOM 216 O SER A 14 30.186 19.723 34.338 1.00 0.00 O ATOM 217 CB SER A 14 27.363 21.228 33.871 1.00 0.00 C ATOM 218 OG SER A 14 26.533 22.363 34.053 1.00 0.00 O ATOM 0 H SER A 14 28.144 22.872 32.175 1.00 0.00 H new ATOM 0 HA SER A 14 29.205 22.055 34.647 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.039 20.678 32.987 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.253 20.556 34.722 1.00 0.00 H new ATOM 0 HG SER A 14 25.601 22.075 34.146 1.00 0.00 H new ATOM 224 N LEU A 15 29.847 20.006 32.135 1.00 0.00 N ATOM 225 CA LEU A 15 30.771 18.943 31.706 1.00 0.00 C ATOM 226 C LEU A 15 32.232 19.423 31.754 1.00 0.00 C ATOM 227 O LEU A 15 33.121 18.685 32.180 1.00 0.00 O ATOM 228 CB LEU A 15 30.457 18.480 30.269 1.00 0.00 C ATOM 229 CG LEU A 15 28.985 18.284 29.878 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.897 17.815 28.431 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.274 17.274 30.775 1.00 0.00 C ATOM 0 H LEU A 15 29.355 20.454 31.362 1.00 0.00 H new ATOM 0 HA LEU A 15 30.637 18.111 32.397 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.891 19.207 29.582 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.975 17.536 30.102 1.00 0.00 H new ATOM 0 HG LEU A 15 28.488 19.246 30.001 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.851 17.677 28.156 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.348 18.562 27.778 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.429 16.870 28.322 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.237 17.172 30.457 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.773 16.308 30.702 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.304 17.620 31.808 1.00 0.00 H new ATOM 243 N GLY A 16 32.461 20.669 31.327 1.00 0.00 N ATOM 244 CA GLY A 16 33.777 21.295 31.139 1.00 0.00 C ATOM 245 C GLY A 16 34.109 21.658 29.684 1.00 0.00 C ATOM 246 O GLY A 16 35.272 21.909 29.376 1.00 0.00 O ATOM 0 H GLY A 16 31.696 21.301 31.091 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.825 22.199 31.745 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.544 20.618 31.515 1.00 0.00 H new ATOM 250 N LEU A 17 33.120 21.666 28.779 1.00 0.00 N ATOM 251 CA LEU A 17 33.280 21.987 27.348 1.00 0.00 C ATOM 252 C LEU A 17 32.538 23.281 26.987 1.00 0.00 C ATOM 253 O LEU A 17 31.715 23.790 27.748 1.00 0.00 O ATOM 254 CB LEU A 17 32.881 20.830 26.389 1.00 0.00 C ATOM 255 CG LEU A 17 32.517 19.482 27.009 1.00 0.00 C ATOM 256 CD1 LEU A 17 31.837 18.534 26.022 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.713 18.720 27.586 1.00 0.00 C ATOM 0 H LEU A 17 32.156 21.443 29.027 1.00 0.00 H new ATOM 0 HA LEU A 17 34.349 22.136 27.199 1.00 0.00 H new ATOM 0 HB2 LEU A 17 32.031 21.166 25.795 1.00 0.00 H new ATOM 0 HB3 LEU A 17 33.708 20.668 25.698 1.00 0.00 H new ATOM 0 HG LEU A 17 31.834 19.762 27.811 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.603 17.594 26.522 1.00 0.00 H new ATOM 0 HD12 LEU A 17 30.916 18.989 25.656 1.00 0.00 H new ATOM 0 HD13 LEU A 17 32.505 18.342 25.183 1.00 0.00 H new ATOM 0 HD21 LEU A 17 33.373 17.774 28.007 1.00 0.00 H new ATOM 0 HD22 LEU A 17 34.437 18.525 26.794 1.00 0.00 H new ATOM 0 HD23 LEU A 17 34.182 19.317 28.368 1.00 0.00 H new ATOM 269 N LEU A 18 32.808 23.778 25.785 1.00 0.00 N ATOM 270 CA LEU A 18 32.079 24.893 25.167 1.00 0.00 C ATOM 271 C LEU A 18 30.805 24.382 24.489 1.00 0.00 C ATOM 272 O LEU A 18 30.704 23.200 24.165 1.00 0.00 O ATOM 273 CB LEU A 18 32.988 25.618 24.154 1.00 0.00 C ATOM 274 CG LEU A 18 33.951 26.609 24.830 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.188 26.846 23.969 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.284 27.959 25.091 1.00 0.00 C ATOM 0 H LEU A 18 33.556 23.413 25.195 1.00 0.00 H new ATOM 0 HA LEU A 18 31.790 25.603 25.941 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.564 24.881 23.595 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.369 26.152 23.433 1.00 0.00 H new ATOM 0 HG LEU A 18 34.238 26.159 25.780 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.851 27.550 24.471 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.711 25.902 23.815 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.887 27.255 23.005 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.997 28.631 25.569 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.956 28.391 24.146 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.423 27.819 25.744 1.00 0.00 H new ATOM 288 N GLY A 19 29.842 25.273 24.259 1.00 0.00 N ATOM 289 CA GLY A 19 28.659 25.001 23.433 1.00 0.00 C ATOM 290 C GLY A 19 28.681 25.801 22.124 1.00 0.00 C ATOM 291 O GLY A 19 29.207 26.916 22.099 1.00 0.00 O ATOM 0 H GLY A 19 29.858 26.217 24.644 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.611 23.936 23.207 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.759 25.249 23.995 1.00 0.00 H new ATOM 295 N LYS A 20 28.138 25.246 21.030 1.00 0.00 N ATOM 296 CA LYS A 20 28.124 25.879 19.693 1.00 0.00 C ATOM 297 C LYS A 20 26.845 25.560 18.911 1.00 0.00 C ATOM 298 O LYS A 20 26.417 24.405 18.856 1.00 0.00 O ATOM 299 CB LYS A 20 29.388 25.445 18.925 1.00 0.00 C ATOM 300 CG LYS A 20 29.536 26.174 17.577 1.00 0.00 C ATOM 301 CD LYS A 20 30.844 25.851 16.846 1.00 0.00 C ATOM 302 CE LYS A 20 30.952 24.365 16.487 1.00 0.00 C ATOM 303 NZ LYS A 20 32.144 24.107 15.653 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.688 24.331 21.045 1.00 0.00 H new ATOM 0 HA LYS A 20 28.130 26.962 19.817 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.267 25.640 19.539 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.353 24.370 18.751 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.696 25.908 16.936 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.480 27.249 17.747 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.908 26.449 15.937 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.689 26.134 17.474 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.006 23.770 17.399 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.055 24.050 15.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.194 23.094 15.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.078 24.658 14.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.999 24.387 16.174 1.00 0.00 H new ATOM 317 N CYS A 21 26.256 26.577 18.279 1.00 0.00 N ATOM 318 CA CYS A 21 25.073 26.442 17.432 1.00 0.00 C ATOM 319 C CYS A 21 25.386 25.725 16.112 1.00 0.00 C ATOM 320 O CYS A 21 26.312 26.097 15.384 1.00 0.00 O ATOM 321 CB CYS A 21 24.475 27.826 17.151 1.00 0.00 C ATOM 322 SG CYS A 21 23.621 28.557 18.564 1.00 0.00 S ATOM 0 H CYS A 21 26.596 27.536 18.344 1.00 0.00 H new ATOM 0 HA CYS A 21 24.349 25.830 17.970 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.273 28.498 16.834 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.776 27.746 16.318 1.00 0.00 H new ATOM 327 N ILE A 22 24.570 24.730 15.777 1.00 0.00 N ATOM 328 CA ILE A 22 24.680 23.892 14.591 1.00 0.00 C ATOM 329 C ILE A 22 23.277 23.458 14.131 1.00 0.00 C ATOM 330 O ILE A 22 22.546 22.778 14.855 1.00 0.00 O ATOM 331 CB ILE A 22 25.638 22.720 14.910 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.827 21.848 13.657 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.229 21.887 16.151 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.835 20.722 13.886 1.00 0.00 C ATOM 0 H ILE A 22 23.772 24.474 16.358 1.00 0.00 H new ATOM 0 HA ILE A 22 25.110 24.434 13.748 1.00 0.00 H new ATOM 0 HB ILE A 22 26.597 23.157 15.187 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.868 21.421 13.365 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.163 22.472 12.829 1.00 0.00 H new ATOM 0 HG21 ILE A 22 25.952 21.086 16.306 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.207 22.531 17.030 1.00 0.00 H new ATOM 0 HG23 ILE A 22 24.240 21.457 15.991 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.936 20.133 12.974 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.802 21.148 14.151 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.487 20.081 14.696 1.00 0.00 H new ATOM 346 N GLY A 23 22.875 23.864 12.924 1.00 0.00 N ATOM 347 CA GLY A 23 21.574 23.527 12.328 1.00 0.00 C ATOM 348 C GLY A 23 20.368 24.115 13.068 1.00 0.00 C ATOM 349 O GLY A 23 19.354 23.432 13.195 1.00 0.00 O ATOM 0 H GLY A 23 23.454 24.447 12.320 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.559 23.878 11.296 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.472 22.442 12.297 1.00 0.00 H new ATOM 353 N GLU A 24 20.494 25.332 13.617 1.00 0.00 N ATOM 354 CA GLU A 24 19.539 26.002 14.536 1.00 0.00 C ATOM 355 C GLU A 24 19.321 25.299 15.894 1.00 0.00 C ATOM 356 O GLU A 24 18.546 25.755 16.747 1.00 0.00 O ATOM 357 CB GLU A 24 18.208 26.328 13.835 1.00 0.00 C ATOM 358 CG GLU A 24 18.343 27.100 12.516 1.00 0.00 C ATOM 359 CD GLU A 24 18.739 28.565 12.729 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.884 29.455 12.500 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.908 28.850 13.090 1.00 0.00 O1- ATOM 0 H GLU A 24 21.309 25.915 13.426 1.00 0.00 H new ATOM 0 HA GLU A 24 20.029 26.940 14.799 1.00 0.00 H new ATOM 0 HB2 GLU A 24 17.679 25.395 13.640 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.588 26.910 14.517 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.090 26.613 11.889 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.397 27.058 11.976 1.00 0.00 H new ATOM 368 N GLU A 25 20.034 24.201 16.115 1.00 0.00 N ATOM 369 CA GLU A 25 20.176 23.498 17.384 1.00 0.00 C ATOM 370 C GLU A 25 21.588 23.759 17.946 1.00 0.00 C ATOM 371 O GLU A 25 22.315 24.615 17.443 1.00 0.00 O ATOM 372 CB GLU A 25 19.869 22.004 17.164 1.00 0.00 C ATOM 373 CG GLU A 25 18.483 21.720 16.552 1.00 0.00 C ATOM 374 CD GLU A 25 17.319 22.379 17.305 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.377 22.478 18.559 1.00 0.00 O ATOM 376 OE2 GLU A 25 16.309 22.759 16.660 1.00 0.00 O1- ATOM 0 H GLU A 25 20.561 23.750 15.367 1.00 0.00 H new ATOM 0 HA GLU A 25 19.467 23.862 18.127 1.00 0.00 H new ATOM 0 HB2 GLU A 25 20.634 21.581 16.512 1.00 0.00 H new ATOM 0 HB3 GLU A 25 19.943 21.486 18.120 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.476 22.067 15.519 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.322 20.642 16.528 1.00 0.00 H new ATOM 383 N CYS A 26 21.997 23.065 19.007 1.00 0.00 N ATOM 384 CA CYS A 26 23.311 23.237 19.629 1.00 0.00 C ATOM 385 C CYS A 26 23.874 21.908 20.155 1.00 0.00 C ATOM 386 O CYS A 26 23.118 21.004 20.533 1.00 0.00 O ATOM 387 CB CYS A 26 23.199 24.323 20.713 1.00 0.00 C ATOM 388 SG CYS A 26 24.748 24.814 21.520 1.00 0.00 S ATOM 0 H CYS A 26 21.420 22.360 19.465 1.00 0.00 H new ATOM 0 HA CYS A 26 24.034 23.568 18.884 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.751 25.210 20.264 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.510 23.971 21.480 1.00 0.00 H new ATOM 393 N LYS A 27 25.207 21.804 20.199 1.00 0.00 N ATOM 394 CA LYS A 27 25.935 20.711 20.863 1.00 0.00 C ATOM 395 C LYS A 27 27.141 21.242 21.638 1.00 0.00 C ATOM 396 O LYS A 27 27.625 22.343 21.370 1.00 0.00 O ATOM 397 CB LYS A 27 26.295 19.597 19.854 1.00 0.00 C ATOM 398 CG LYS A 27 27.583 19.870 19.058 1.00 0.00 C ATOM 399 CD LYS A 27 27.883 18.772 18.026 1.00 0.00 C ATOM 400 CE LYS A 27 28.403 17.488 18.691 1.00 0.00 C ATOM 401 NZ LYS A 27 28.537 16.390 17.707 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.825 22.490 19.766 1.00 0.00 H new ATOM 0 HA LYS A 27 25.281 20.252 21.604 1.00 0.00 H new ATOM 0 HB2 LYS A 27 26.404 18.655 20.391 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.468 19.471 19.156 1.00 0.00 H new ATOM 0 HG2 LYS A 27 27.494 20.829 18.547 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.422 19.953 19.749 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.978 18.548 17.461 1.00 0.00 H new ATOM 0 HD3 LYS A 27 28.622 19.136 17.313 1.00 0.00 H new ATOM 0 HE2 LYS A 27 29.369 17.682 19.156 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.721 17.186 19.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 28.890 15.536 18.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 27.609 16.190 17.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 29.206 16.671 16.962 1.00 0.00 H new ATOM 415 N CYS A 28 27.641 20.439 22.570 1.00 0.00 N ATOM 416 CA CYS A 28 28.861 20.720 23.315 1.00 0.00 C ATOM 417 C CYS A 28 30.107 20.107 22.653 1.00 0.00 C ATOM 418 O CYS A 28 30.068 18.964 22.185 1.00 0.00 O ATOM 419 CB CYS A 28 28.716 20.233 24.755 1.00 0.00 C ATOM 420 SG CYS A 28 27.209 20.729 25.622 1.00 0.00 S ATOM 0 H CYS A 28 27.201 19.557 22.834 1.00 0.00 H new ATOM 0 HA CYS A 28 29.006 21.800 23.313 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.767 19.144 24.754 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.573 20.592 25.325 1.00 0.00 H new ATOM 425 N VAL A 29 31.220 20.845 22.670 1.00 0.00 N ATOM 426 CA VAL A 29 32.497 20.506 22.022 1.00 0.00 C ATOM 427 C VAL A 29 33.692 20.975 22.859 1.00 0.00 C ATOM 428 O VAL A 29 33.699 22.082 23.408 1.00 0.00 O ATOM 429 CB VAL A 29 32.586 21.076 20.589 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.666 20.314 19.628 1.00 0.00 C ATOM 431 CG2 VAL A 29 32.246 22.572 20.475 1.00 0.00 C ATOM 0 H VAL A 29 31.261 21.739 23.159 1.00 0.00 H new ATOM 0 HA VAL A 29 32.533 19.419 21.951 1.00 0.00 H new ATOM 0 HB VAL A 29 33.634 20.949 20.319 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.752 20.739 18.628 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.957 19.264 19.602 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.634 20.396 19.970 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.334 22.887 19.435 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.226 22.741 20.820 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.937 23.150 21.089 1.00 0.00 H new ATOM 441 N TYR A 30 34.712 20.120 22.985 1.00 0.00 N ATOM 442 CA TYR A 30 35.924 20.326 23.789 1.00 0.00 C ATOM 443 C TYR A 30 36.955 21.211 23.060 1.00 0.00 C ATOM 444 O TYR A 30 36.914 21.311 21.812 1.00 0.00 O ATOM 445 CB TYR A 30 36.354 18.942 24.297 1.00 0.00 C ATOM 446 CG TYR A 30 37.774 18.632 23.979 1.00 0.00 C ATOM 447 CD1 TYR A 30 38.091 17.943 22.803 1.00 0.00 C ATOM 448 CD2 TYR A 30 38.766 19.222 24.758 1.00 0.00 C ATOM 449 CE1 TYR A 30 39.423 17.891 22.374 1.00 0.00 C ATOM 450 CE2 TYR A 30 40.095 19.178 24.335 1.00 0.00 C ATOM 451 CZ TYR A 30 40.438 18.515 23.137 1.00 0.00 C ATOM 452 OH TYR A 30 41.724 18.521 22.706 1.00 0.00 O ATOM 453 OXT TYR A 30 37.723 21.929 23.741 1.00 0.00 O1- ATOM 0 H TYR A 30 34.716 19.220 22.505 1.00 0.00 H new ATOM 0 HA TYR A 30 35.764 20.931 24.681 1.00 0.00 H new ATOM 0 HB2 TYR A 30 36.208 18.894 25.376 1.00 0.00 H new ATOM 0 HB3 TYR A 30 35.712 18.181 23.854 1.00 0.00 H new ATOM 0 HD1 TYR A 30 37.315 17.456 22.231 1.00 0.00 H new ATOM 0 HD2 TYR A 30 38.508 19.711 25.685 1.00 0.00 H new ATOM 0 HE1 TYR A 30 39.676 17.374 21.460 1.00 0.00 H new ATOM 0 HE2 TYR A 30 40.864 19.653 24.926 1.00 0.00 H new ATOM 0 HH TYR A 30 42.284 18.995 23.355 1.00 0.00 H new