USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 210 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 1 GLY N :NH3+ 149:sc=-0.00589 (180deg=-0.239!) USER MOD Single : A 5 LYS NZ :NH3+ -172:sc= 0.785 (180deg=0.522) USER MOD Single : A 6 GLN : amide:sc= 0.747 K(o=0.75,f=-0.054) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -52:sc= 0.872 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -161:sc= -1.1! USER MOD Single : A 32 SER OG : rot 180:sc= 0.017 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0838 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.372 -3.346 -5.774 1.00 0.00 N ATOM 2 CA GLY A 1 9.697 -4.443 -6.517 1.00 0.00 C ATOM 3 C GLY A 1 8.314 -4.755 -5.972 1.00 0.00 C ATOM 4 O GLY A 1 7.691 -5.741 -6.364 1.00 0.00 O ATOM 0 H1 GLY A 1 11.400 -3.500 -5.786 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.153 -2.435 -6.225 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.035 -3.335 -4.790 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.615 -4.168 -7.568 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.313 -5.341 -6.470 1.00 0.00 H new ATOM 10 N CYS A 2 7.824 -3.912 -5.075 1.00 0.00 N ATOM 11 CA CYS A 2 6.512 -4.117 -4.480 1.00 0.00 C ATOM 12 C CYS A 2 5.607 -2.928 -4.766 1.00 0.00 C ATOM 13 O CYS A 2 4.619 -2.701 -4.076 1.00 0.00 O ATOM 14 CB CYS A 2 6.648 -4.332 -2.974 1.00 0.00 C ATOM 15 SG CYS A 2 7.961 -3.331 -2.208 1.00 0.00 S ATOM 0 H CYS A 2 8.314 -3.081 -4.744 1.00 0.00 H new ATOM 0 HA CYS A 2 6.062 -5.006 -4.922 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.698 -4.097 -2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.849 -5.386 -2.783 1.00 0.00 H new ATOM 20 N GLU A 3 5.946 -2.189 -5.806 1.00 0.00 N ATOM 21 CA GLU A 3 5.189 -1.016 -6.203 1.00 0.00 C ATOM 22 C GLU A 3 3.908 -1.432 -6.913 1.00 0.00 C ATOM 23 O GLU A 3 3.797 -2.561 -7.407 1.00 0.00 O ATOM 24 CB GLU A 3 6.023 -0.120 -7.131 1.00 0.00 C ATOM 25 CG GLU A 3 7.429 0.200 -6.625 1.00 0.00 C ATOM 26 CD GLU A 3 8.392 -0.976 -6.710 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.064 -1.985 -7.367 1.00 0.00 O ATOM 28 OE2 GLU A 3 9.471 -0.912 -6.090 1.00 0.00 O ATOM 0 H GLU A 3 6.753 -2.384 -6.399 1.00 0.00 H new ATOM 0 HA GLU A 3 4.937 -0.454 -5.304 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.105 -0.605 -8.104 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.487 0.816 -7.286 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.833 1.032 -7.202 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.366 0.532 -5.589 1.00 0.00 H new ATOM 35 N GLY A 4 2.946 -0.519 -6.949 1.00 0.00 N ATOM 36 CA GLY A 4 1.679 -0.781 -7.608 1.00 0.00 C ATOM 37 C GLY A 4 0.870 -1.872 -6.935 1.00 0.00 C ATOM 38 O GLY A 4 0.141 -2.607 -7.597 1.00 0.00 O ATOM 0 H GLY A 4 3.021 0.408 -6.529 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.092 0.137 -7.630 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.867 -1.064 -8.644 1.00 0.00 H new ATOM 42 N LYS A 5 1.007 -1.996 -5.621 1.00 0.00 N ATOM 43 CA LYS A 5 0.270 -3.005 -4.873 1.00 0.00 C ATOM 44 C LYS A 5 -0.452 -2.357 -3.706 1.00 0.00 C ATOM 45 O LYS A 5 -0.168 -1.211 -3.352 1.00 0.00 O ATOM 46 CB LYS A 5 1.206 -4.110 -4.383 1.00 0.00 C ATOM 47 CG LYS A 5 2.205 -4.551 -5.438 1.00 0.00 C ATOM 48 CD LYS A 5 2.907 -5.844 -5.066 1.00 0.00 C ATOM 49 CE LYS A 5 4.091 -6.114 -5.984 1.00 0.00 C ATOM 50 NZ LYS A 5 3.994 -5.366 -7.273 1.00 0.00 N ATOM 0 H LYS A 5 1.620 -1.412 -5.053 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.467 -3.461 -5.534 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.746 -3.758 -3.504 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.613 -4.969 -4.070 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.690 -4.681 -6.390 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.948 -3.766 -5.582 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.250 -5.790 -4.033 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.202 -6.673 -5.125 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.013 -5.836 -5.474 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.151 -7.183 -6.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.747 -5.684 -7.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.067 -5.545 -7.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.100 -4.347 -7.092 1.00 0.00 H new ATOM 64 N GLN A 6 -1.372 -3.091 -3.109 1.00 0.00 N ATOM 65 CA GLN A 6 -2.154 -2.572 -2.002 1.00 0.00 C ATOM 66 C GLN A 6 -1.572 -2.985 -0.657 1.00 0.00 C ATOM 67 O GLN A 6 -1.001 -4.068 -0.510 1.00 0.00 O ATOM 68 CB GLN A 6 -3.602 -3.051 -2.109 1.00 0.00 C ATOM 69 CG GLN A 6 -4.625 -1.926 -2.062 1.00 0.00 C ATOM 70 CD GLN A 6 -4.569 -1.030 -3.284 1.00 0.00 C ATOM 71 OE1 GLN A 6 -5.228 -1.288 -4.287 1.00 0.00 O ATOM 72 NE2 GLN A 6 -3.788 0.034 -3.206 1.00 0.00 N ATOM 0 H GLN A 6 -1.597 -4.050 -3.372 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.124 -1.484 -2.060 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.725 -3.603 -3.041 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.805 -3.749 -1.297 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.624 -2.353 -1.976 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.457 -1.325 -1.168 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.256 0.215 -2.355 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.718 0.674 -3.997 1.00 0.00 H new ATOM 81 N CYS A 7 -1.717 -2.104 0.317 1.00 0.00 N ATOM 82 CA CYS A 7 -1.238 -2.354 1.662 1.00 0.00 C ATOM 83 C CYS A 7 -2.352 -2.060 2.663 1.00 0.00 C ATOM 84 O CYS A 7 -3.516 -1.929 2.275 1.00 0.00 O ATOM 85 CB CYS A 7 -0.001 -1.502 1.953 1.00 0.00 C ATOM 86 SG CYS A 7 -0.295 0.293 1.874 1.00 0.00 S ATOM 0 H CYS A 7 -2.169 -1.198 0.197 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.952 -3.402 1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.375 -1.754 2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.781 -1.762 1.240 1.00 0.00 H new ATOM 91 N GLY A 8 -2.005 -1.946 3.940 1.00 0.00 N ATOM 92 CA GLY A 8 -3.005 -1.679 4.956 1.00 0.00 C ATOM 93 C GLY A 8 -3.813 -2.918 5.277 1.00 0.00 C ATOM 94 O GLY A 8 -3.381 -3.755 6.072 1.00 0.00 O ATOM 0 H GLY A 8 -1.051 -2.034 4.289 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.518 -1.316 5.861 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.671 -0.887 4.613 1.00 0.00 H new ATOM 98 N LEU A 9 -4.975 -3.041 4.652 1.00 0.00 N ATOM 99 CA LEU A 9 -5.835 -4.198 4.858 1.00 0.00 C ATOM 100 C LEU A 9 -5.243 -5.413 4.148 1.00 0.00 C ATOM 101 O LEU A 9 -4.528 -6.213 4.754 1.00 0.00 O ATOM 102 CB LEU A 9 -7.248 -3.920 4.334 1.00 0.00 C ATOM 103 CG LEU A 9 -7.978 -2.756 5.007 1.00 0.00 C ATOM 104 CD1 LEU A 9 -9.268 -2.440 4.266 1.00 0.00 C ATOM 105 CD2 LEU A 9 -8.266 -3.077 6.465 1.00 0.00 C ATOM 0 H LEU A 9 -5.345 -2.352 3.997 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.898 -4.401 5.927 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.188 -3.720 3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.847 -4.822 4.456 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.334 -1.878 4.970 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.776 -1.610 4.757 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.038 -2.167 3.236 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.916 -3.317 4.273 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.785 -2.237 6.927 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.891 -3.968 6.525 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.328 -3.256 6.990 1.00 0.00 H new ATOM 117 N PHE A 10 -5.518 -5.522 2.856 1.00 0.00 N ATOM 118 CA PHE A 10 -5.005 -6.622 2.049 1.00 0.00 C ATOM 119 C PHE A 10 -3.600 -6.287 1.564 1.00 0.00 C ATOM 120 O PHE A 10 -3.363 -6.086 0.373 1.00 0.00 O ATOM 121 CB PHE A 10 -5.934 -6.908 0.859 1.00 0.00 C ATOM 122 CG PHE A 10 -6.888 -5.788 0.539 1.00 0.00 C ATOM 123 CD1 PHE A 10 -6.473 -4.695 -0.205 1.00 0.00 C ATOM 124 CD2 PHE A 10 -8.201 -5.834 0.982 1.00 0.00 C ATOM 125 CE1 PHE A 10 -7.349 -3.668 -0.500 1.00 0.00 C ATOM 126 CE2 PHE A 10 -9.080 -4.809 0.690 1.00 0.00 C ATOM 127 CZ PHE A 10 -8.655 -3.725 -0.052 1.00 0.00 C ATOM 0 H PHE A 10 -6.097 -4.858 2.341 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.966 -7.521 2.664 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.325 -7.115 -0.021 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.508 -7.811 1.069 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.454 -4.645 -0.558 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.540 -6.680 1.561 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.013 -2.821 -1.080 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -10.100 -4.856 1.042 1.00 0.00 H new ATOM 0 HZ PHE A 10 -9.342 -2.924 -0.282 1.00 0.00 H new ATOM 137 N ARG A 11 -2.676 -6.218 2.510 1.00 0.00 N ATOM 138 CA ARG A 11 -1.292 -5.887 2.217 1.00 0.00 C ATOM 139 C ARG A 11 -0.588 -7.020 1.472 1.00 0.00 C ATOM 140 O ARG A 11 -0.469 -8.136 1.975 1.00 0.00 O ATOM 141 CB ARG A 11 -0.545 -5.547 3.515 1.00 0.00 C ATOM 142 CG ARG A 11 -0.511 -6.684 4.526 1.00 0.00 C ATOM 143 CD ARG A 11 -0.194 -6.185 5.925 1.00 0.00 C ATOM 144 NE ARG A 11 -1.379 -5.645 6.593 1.00 0.00 N ATOM 145 CZ ARG A 11 -1.734 -5.945 7.841 1.00 0.00 C ATOM 146 NH1 ARG A 11 -0.996 -6.776 8.569 1.00 0.00 N ATOM 147 NH2 ARG A 11 -2.834 -5.409 8.357 1.00 0.00 N ATOM 0 H ARG A 11 -2.864 -6.389 3.498 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.286 -5.014 1.564 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.478 -5.262 3.269 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.016 -4.679 3.976 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.474 -7.194 4.532 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.237 -7.417 4.223 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.216 -7.003 6.518 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.575 -5.414 5.870 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.970 -4.999 6.070 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.152 -7.189 8.173 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.274 -7.001 9.524 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.401 -4.772 7.798 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.112 -5.635 9.312 1.00 0.00 H new ATOM 161 N SER A 12 -0.141 -6.728 0.263 1.00 0.00 N ATOM 162 CA SER A 12 0.568 -7.706 -0.549 1.00 0.00 C ATOM 163 C SER A 12 2.052 -7.351 -0.601 1.00 0.00 C ATOM 164 O SER A 12 2.780 -7.762 -1.506 1.00 0.00 O ATOM 165 CB SER A 12 -0.023 -7.742 -1.959 1.00 0.00 C ATOM 166 OG SER A 12 -1.204 -6.958 -2.035 1.00 0.00 O ATOM 0 H SER A 12 -0.257 -5.817 -0.181 1.00 0.00 H new ATOM 0 HA SER A 12 0.458 -8.694 -0.102 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.711 -7.371 -2.674 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.247 -8.772 -2.237 1.00 0.00 H new ATOM 0 HG SER A 12 -1.563 -6.995 -2.946 1.00 0.00 H new ATOM 172 N CYS A 13 2.488 -6.579 0.387 1.00 0.00 N ATOM 173 CA CYS A 13 3.870 -6.134 0.469 1.00 0.00 C ATOM 174 C CYS A 13 4.371 -6.219 1.906 1.00 0.00 C ATOM 175 O CYS A 13 3.578 -6.363 2.839 1.00 0.00 O ATOM 176 CB CYS A 13 3.978 -4.695 -0.037 1.00 0.00 C ATOM 177 SG CYS A 13 2.749 -4.268 -1.313 1.00 0.00 S ATOM 0 H CYS A 13 1.896 -6.247 1.148 1.00 0.00 H new ATOM 0 HA CYS A 13 4.487 -6.783 -0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.864 -4.014 0.806 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.978 -4.536 -0.441 1.00 0.00 H new ATOM 182 N GLY A 14 5.683 -6.124 2.079 1.00 0.00 N ATOM 183 CA GLY A 14 6.265 -6.193 3.405 1.00 0.00 C ATOM 184 C GLY A 14 6.591 -4.820 3.961 1.00 0.00 C ATOM 185 O GLY A 14 6.252 -3.805 3.354 1.00 0.00 O ATOM 0 H GLY A 14 6.356 -6.000 1.323 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.573 -6.700 4.077 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.174 -6.794 3.370 1.00 0.00 H new ATOM 189 N GLY A 15 7.274 -4.792 5.101 1.00 0.00 N ATOM 190 CA GLY A 15 7.634 -3.531 5.735 1.00 0.00 C ATOM 191 C GLY A 15 8.719 -2.775 4.986 1.00 0.00 C ATOM 192 O GLY A 15 9.046 -1.638 5.335 1.00 0.00 O ATOM 0 H GLY A 15 7.587 -5.624 5.602 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.747 -2.902 5.809 1.00 0.00 H new ATOM 0 HA3 GLY A 15 7.972 -3.726 6.753 1.00 0.00 H new ATOM 196 N GLY A 16 9.278 -3.408 3.960 1.00 0.00 N ATOM 197 CA GLY A 16 10.317 -2.776 3.169 1.00 0.00 C ATOM 198 C GLY A 16 9.748 -1.756 2.206 1.00 0.00 C ATOM 199 O GLY A 16 10.470 -0.916 1.681 1.00 0.00 O ATOM 0 H GLY A 16 9.029 -4.351 3.662 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.033 -2.290 3.831 1.00 0.00 H new ATOM 0 HA3 GLY A 16 10.863 -3.537 2.612 1.00 0.00 H new ATOM 203 N CYS A 17 8.445 -1.835 1.990 1.00 0.00 N ATOM 204 CA CYS A 17 7.748 -0.925 1.097 1.00 0.00 C ATOM 205 C CYS A 17 6.886 0.016 1.926 1.00 0.00 C ATOM 206 O CYS A 17 6.362 -0.374 2.973 1.00 0.00 O ATOM 207 CB CYS A 17 6.873 -1.721 0.133 1.00 0.00 C ATOM 208 SG CYS A 17 7.511 -3.393 -0.232 1.00 0.00 S ATOM 0 H CYS A 17 7.842 -2.531 2.428 1.00 0.00 H new ATOM 0 HA CYS A 17 8.470 -0.346 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.871 -1.808 0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.779 -1.166 -0.801 1.00 0.00 H new ATOM 213 N ARG A 18 6.743 1.247 1.475 1.00 0.00 N ATOM 214 CA ARG A 18 5.962 2.226 2.207 1.00 0.00 C ATOM 215 C ARG A 18 4.484 2.067 1.916 1.00 0.00 C ATOM 216 O ARG A 18 4.090 1.796 0.783 1.00 0.00 O ATOM 217 CB ARG A 18 6.426 3.646 1.879 1.00 0.00 C ATOM 218 CG ARG A 18 6.756 4.487 3.107 1.00 0.00 C ATOM 219 CD ARG A 18 7.341 3.652 4.243 1.00 0.00 C ATOM 220 NE ARG A 18 8.502 2.864 3.825 1.00 0.00 N ATOM 221 CZ ARG A 18 8.863 1.703 4.376 1.00 0.00 C ATOM 222 NH1 ARG A 18 8.164 1.182 5.381 1.00 0.00 N ATOM 223 NH2 ARG A 18 9.921 1.062 3.913 1.00 0.00 N ATOM 0 H ARG A 18 7.156 1.593 0.609 1.00 0.00 H new ATOM 0 HA ARG A 18 6.119 2.052 3.272 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.308 3.591 1.241 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.648 4.149 1.305 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.465 5.267 2.830 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.852 4.987 3.455 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.630 4.311 5.061 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.573 2.982 4.629 1.00 0.00 H new ATOM 0 HE ARG A 18 9.073 3.226 3.062 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.343 1.670 5.738 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.449 0.294 5.794 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.457 1.455 3.139 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.202 0.174 4.330 1.00 0.00 H new ATOM 237 N CYS A 19 3.679 2.222 2.949 1.00 0.00 N ATOM 238 CA CYS A 19 2.243 2.108 2.817 1.00 0.00 C ATOM 239 C CYS A 19 1.621 3.492 2.815 1.00 0.00 C ATOM 240 O CYS A 19 1.402 4.086 3.871 1.00 0.00 O ATOM 241 CB CYS A 19 1.669 1.268 3.963 1.00 0.00 C ATOM 242 SG CYS A 19 -0.107 0.895 3.802 1.00 0.00 S ATOM 0 H CYS A 19 4.000 2.429 3.895 1.00 0.00 H new ATOM 0 HA CYS A 19 2.009 1.611 1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.221 0.330 4.023 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.834 1.795 4.903 1.00 0.00 H new ATOM 247 N TRP A 20 1.377 4.016 1.627 1.00 0.00 N ATOM 248 CA TRP A 20 0.779 5.330 1.489 1.00 0.00 C ATOM 249 C TRP A 20 -0.734 5.198 1.349 1.00 0.00 C ATOM 250 O TRP A 20 -1.231 4.666 0.356 1.00 0.00 O ATOM 251 CB TRP A 20 1.386 6.071 0.295 1.00 0.00 C ATOM 252 CG TRP A 20 2.769 6.589 0.574 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.957 6.056 0.151 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.107 7.744 1.354 1.00 0.00 C ATOM 255 NE1 TRP A 20 5.004 6.810 0.617 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.510 7.852 1.356 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.357 8.699 2.048 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.178 8.874 2.026 1.00 0.00 C ATOM 259 CZ3 TRP A 20 3.022 9.713 2.712 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.420 9.795 2.696 1.00 0.00 C ATOM 0 H TRP A 20 1.584 3.550 0.744 1.00 0.00 H new ATOM 0 HA TRP A 20 0.990 5.916 2.384 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.420 5.401 -0.564 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.739 6.905 0.023 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.055 5.171 -0.460 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.991 6.624 0.441 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.278 8.645 2.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.256 8.937 2.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.453 10.455 3.253 1.00 0.00 H new ATOM 0 HH2 TRP A 20 4.909 10.601 3.223 1.00 0.00 H new ATOM 271 N PRO A 21 -1.476 5.661 2.368 1.00 0.00 N ATOM 272 CA PRO A 21 -2.942 5.585 2.396 1.00 0.00 C ATOM 273 C PRO A 21 -3.604 6.330 1.243 1.00 0.00 C ATOM 274 O PRO A 21 -3.073 7.317 0.732 1.00 0.00 O ATOM 275 CB PRO A 21 -3.318 6.238 3.732 1.00 0.00 C ATOM 276 CG PRO A 21 -2.076 6.189 4.551 1.00 0.00 C ATOM 277 CD PRO A 21 -0.941 6.305 3.577 1.00 0.00 C ATOM 0 HA PRO A 21 -3.282 4.554 2.294 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.655 7.265 3.588 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.132 5.701 4.218 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.054 7.002 5.277 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.015 5.258 5.114 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.671 7.345 3.394 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.045 5.802 3.940 1.00 0.00 H new ATOM 285 N THR A 22 -4.765 5.844 0.842 1.00 0.00 N ATOM 286 CA THR A 22 -5.517 6.446 -0.242 1.00 0.00 C ATOM 287 C THR A 22 -6.756 7.157 0.297 1.00 0.00 C ATOM 288 O THR A 22 -6.766 7.618 1.438 1.00 0.00 O ATOM 289 CB THR A 22 -5.943 5.390 -1.280 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.696 4.352 -0.642 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.731 4.788 -1.977 1.00 0.00 C ATOM 0 H THR A 22 -5.210 5.025 1.257 1.00 0.00 H new ATOM 0 HA THR A 22 -4.866 7.172 -0.730 1.00 0.00 H new ATOM 0 HB THR A 22 -6.563 5.883 -2.029 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.197 4.014 0.131 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.061 4.046 -2.704 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.177 5.575 -2.488 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.086 4.311 -1.239 1.00 0.00 H new ATOM 299 N VAL A 23 -7.804 7.226 -0.515 1.00 0.00 N ATOM 300 CA VAL A 23 -9.038 7.884 -0.114 1.00 0.00 C ATOM 301 C VAL A 23 -9.886 6.973 0.767 1.00 0.00 C ATOM 302 O VAL A 23 -10.743 7.431 1.522 1.00 0.00 O ATOM 303 CB VAL A 23 -9.852 8.337 -1.347 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.549 7.162 -2.021 1.00 0.00 C ATOM 305 CG2 VAL A 23 -10.853 9.419 -0.970 1.00 0.00 C ATOM 0 H VAL A 23 -7.822 6.833 -1.456 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.764 8.766 0.464 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.150 8.758 -2.066 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.112 7.519 -2.884 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.804 6.436 -2.348 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.230 6.689 -1.314 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.413 9.721 -1.855 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -11.542 9.032 -0.219 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.322 10.281 -0.565 1.00 0.00 H new ATOM 315 N THR A 24 -9.638 5.681 0.670 1.00 0.00 N ATOM 316 CA THR A 24 -10.379 4.707 1.453 1.00 0.00 C ATOM 317 C THR A 24 -9.621 4.348 2.730 1.00 0.00 C ATOM 318 O THR A 24 -8.470 3.911 2.675 1.00 0.00 O ATOM 319 CB THR A 24 -10.643 3.436 0.627 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.868 3.795 -0.743 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.853 2.680 1.160 1.00 0.00 C ATOM 0 H THR A 24 -8.929 5.280 0.057 1.00 0.00 H new ATOM 0 HA THR A 24 -11.334 5.154 1.728 1.00 0.00 H new ATOM 0 HB THR A 24 -9.771 2.787 0.704 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.035 2.986 -1.270 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.017 1.786 0.558 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.675 2.392 2.196 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.734 3.320 1.107 1.00 0.00 H new ATOM 329 N PRO A 25 -10.256 4.547 3.899 1.00 0.00 N ATOM 330 CA PRO A 25 -9.648 4.241 5.198 1.00 0.00 C ATOM 331 C PRO A 25 -9.242 2.773 5.310 1.00 0.00 C ATOM 332 O PRO A 25 -10.088 1.881 5.347 1.00 0.00 O ATOM 333 CB PRO A 25 -10.752 4.574 6.212 1.00 0.00 C ATOM 334 CG PRO A 25 -12.013 4.640 5.419 1.00 0.00 C ATOM 335 CD PRO A 25 -11.613 5.093 4.044 1.00 0.00 C ATOM 0 HA PRO A 25 -8.731 4.807 5.359 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.816 3.811 6.988 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.553 5.522 6.712 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.502 3.667 5.382 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.721 5.336 5.869 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.287 4.707 3.280 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.622 6.180 3.958 1.00 0.00 H new ATOM 343 N GLY A 26 -7.938 2.535 5.349 1.00 0.00 N ATOM 344 CA GLY A 26 -7.430 1.180 5.446 1.00 0.00 C ATOM 345 C GLY A 26 -6.806 0.729 4.146 1.00 0.00 C ATOM 346 O GLY A 26 -6.078 -0.263 4.098 1.00 0.00 O ATOM 0 H GLY A 26 -7.220 3.259 5.315 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.690 1.124 6.245 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.242 0.504 5.715 1.00 0.00 H new ATOM 350 N VAL A 27 -7.093 1.470 3.088 1.00 0.00 N ATOM 351 CA VAL A 27 -6.567 1.170 1.772 1.00 0.00 C ATOM 352 C VAL A 27 -5.386 2.076 1.460 1.00 0.00 C ATOM 353 O VAL A 27 -5.470 3.297 1.602 1.00 0.00 O ATOM 354 CB VAL A 27 -7.646 1.348 0.684 1.00 0.00 C ATOM 355 CG1 VAL A 27 -7.080 1.089 -0.704 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.835 0.442 0.957 1.00 0.00 C ATOM 0 H VAL A 27 -7.695 2.293 3.120 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.243 0.129 1.774 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.985 2.383 0.716 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.865 1.223 -1.448 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.269 1.790 -0.903 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.700 0.069 -0.757 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.585 0.582 0.179 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.507 -0.597 0.962 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.267 0.691 1.926 1.00 0.00 H new ATOM 366 N GLY A 28 -4.294 1.474 1.041 1.00 0.00 N ATOM 367 CA GLY A 28 -3.110 2.220 0.710 1.00 0.00 C ATOM 368 C GLY A 28 -2.320 1.524 -0.368 1.00 0.00 C ATOM 369 O GLY A 28 -2.621 0.381 -0.718 1.00 0.00 O ATOM 0 H GLY A 28 -4.206 0.465 0.923 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.387 3.220 0.376 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.491 2.341 1.599 1.00 0.00 H new ATOM 373 N ILE A 29 -1.320 2.195 -0.894 1.00 0.00 N ATOM 374 CA ILE A 29 -0.490 1.629 -1.945 1.00 0.00 C ATOM 375 C ILE A 29 0.963 1.521 -1.509 1.00 0.00 C ATOM 376 O ILE A 29 1.495 2.395 -0.821 1.00 0.00 O ATOM 377 CB ILE A 29 -0.599 2.438 -3.260 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.562 2.124 -4.213 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.667 3.932 -2.972 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.385 2.704 -5.600 1.00 0.00 C ATOM 0 H ILE A 29 -1.057 3.139 -0.612 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.865 0.624 -2.136 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.523 2.138 -3.754 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.487 2.508 -3.783 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.673 1.043 -4.292 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.743 4.480 -3.911 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.541 4.144 -2.356 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.234 4.242 -2.443 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.244 2.441 -6.217 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.522 2.300 -6.050 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.305 3.789 -5.533 1.00 0.00 H new ATOM 392 N CYS A 30 1.579 0.426 -1.907 1.00 0.00 N ATOM 393 CA CYS A 30 2.974 0.155 -1.587 1.00 0.00 C ATOM 394 C CYS A 30 3.899 0.907 -2.523 1.00 0.00 C ATOM 395 O CYS A 30 3.661 0.991 -3.730 1.00 0.00 O ATOM 396 CB CYS A 30 3.273 -1.332 -1.698 1.00 0.00 C ATOM 397 SG CYS A 30 2.127 -2.410 -0.789 1.00 0.00 S ATOM 0 H CYS A 30 1.130 -0.303 -2.461 1.00 0.00 H new ATOM 0 HA CYS A 30 3.144 0.488 -0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.257 -1.614 -2.751 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.285 -1.513 -1.335 1.00 0.00 H new ATOM 402 N SER A 31 4.950 1.447 -1.951 1.00 0.00 N ATOM 403 CA SER A 31 5.940 2.185 -2.701 1.00 0.00 C ATOM 404 C SER A 31 7.220 1.358 -2.817 1.00 0.00 C ATOM 405 O SER A 31 7.308 0.281 -2.230 1.00 0.00 O ATOM 406 CB SER A 31 6.180 3.519 -2.001 1.00 0.00 C ATOM 407 OG SER A 31 4.966 4.005 -1.474 1.00 0.00 O ATOM 0 H SER A 31 5.143 1.387 -0.951 1.00 0.00 H new ATOM 0 HA SER A 31 5.592 2.384 -3.715 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.911 3.395 -1.202 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.597 4.240 -2.704 1.00 0.00 H new ATOM 0 HG SER A 31 5.048 4.965 -1.295 1.00 0.00 H new ATOM 413 N SER A 32 8.186 1.845 -3.588 1.00 0.00 N ATOM 414 CA SER A 32 9.455 1.144 -3.790 1.00 0.00 C ATOM 415 C SER A 32 10.140 0.781 -2.469 1.00 0.00 C ATOM 416 O SER A 32 10.672 -0.321 -2.312 1.00 0.00 O ATOM 417 CB SER A 32 10.379 2.023 -4.628 1.00 0.00 C ATOM 418 OG SER A 32 9.690 2.541 -5.754 1.00 0.00 O ATOM 0 H SER A 32 8.116 2.731 -4.089 1.00 0.00 H new ATOM 0 HA SER A 32 9.242 0.208 -4.306 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.760 2.843 -4.019 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.241 1.443 -4.958 1.00 0.00 H new ATOM 0 HG SER A 32 10.297 3.103 -6.279 1.00 0.00 H new ATOM 424 N SER A 33 10.125 1.716 -1.536 1.00 0.00 N ATOM 425 CA SER A 33 10.740 1.538 -0.236 1.00 0.00 C ATOM 426 C SER A 33 9.998 2.397 0.776 1.00 0.00 C ATOM 427 O SER A 33 10.519 2.615 1.888 1.00 0.00 O ATOM 428 CB SER A 33 12.224 1.919 -0.285 1.00 0.00 C ATOM 429 OG SER A 33 12.890 1.226 -1.328 1.00 0.00 O ATOM 430 OXT SER A 33 8.891 2.864 0.433 1.00 0.00 O ATOM 0 H SER A 33 9.682 2.626 -1.662 1.00 0.00 H new ATOM 0 HA SER A 33 10.678 0.491 0.059 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.323 2.994 -0.436 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.695 1.687 0.670 1.00 0.00 H new ATOM 0 HG SER A 33 13.835 1.485 -1.342 1.00 0.00 H new TER 436 SER A 33