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+ -146:sc= 0.724 (180deg=-0.363!) USER MOD Single : A 5 LYS NZ :NH3+ -158:sc= 0.762 (180deg=-0.581!) USER MOD Single : A 6 GLN : amide:sc= 0.717 K(o=0.72,f=-0.056) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -51:sc= 0.783 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 163:sc= -1.73! USER MOD Single : A 32 SER OG : rot -37:sc= 0.188! USER MOD Single : A 33 SER OG : rot 180:sc= -0.0431 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.122 -2.099 -8.196 1.00 0.00 N ATOM 2 CA GLY A 1 9.373 -2.809 -6.917 1.00 0.00 C ATOM 3 C GLY A 1 8.087 -3.187 -6.202 1.00 0.00 C ATOM 4 O GLY A 1 7.304 -4.001 -6.703 1.00 0.00 O ATOM 0 H1 GLY A 1 9.858 -2.354 -8.885 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.190 -2.372 -8.568 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.142 -1.072 -8.033 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.955 -3.710 -7.113 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.975 -2.176 -6.265 1.00 0.00 H new ATOM 10 N CYS A 2 7.854 -2.580 -5.046 1.00 0.00 N ATOM 11 CA CYS A 2 6.663 -2.865 -4.255 1.00 0.00 C ATOM 12 C CYS A 2 5.464 -2.070 -4.758 1.00 0.00 C ATOM 13 O CYS A 2 4.322 -2.383 -4.427 1.00 0.00 O ATOM 14 CB CYS A 2 6.913 -2.546 -2.782 1.00 0.00 C ATOM 15 SG CYS A 2 8.333 -3.427 -2.062 1.00 0.00 S ATOM 0 H CYS A 2 8.476 -1.885 -4.634 1.00 0.00 H new ATOM 0 HA CYS A 2 6.441 -3.927 -4.360 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.073 -1.473 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.018 -2.793 -2.211 1.00 0.00 H new ATOM 20 N GLU A 3 5.736 -1.053 -5.564 1.00 0.00 N ATOM 21 CA GLU A 3 4.691 -0.202 -6.127 1.00 0.00 C ATOM 22 C GLU A 3 3.679 -1.024 -6.921 1.00 0.00 C ATOM 23 O GLU A 3 3.974 -2.139 -7.370 1.00 0.00 O ATOM 24 CB GLU A 3 5.285 0.878 -7.044 1.00 0.00 C ATOM 25 CG GLU A 3 6.625 1.436 -6.585 1.00 0.00 C ATOM 26 CD GLU A 3 7.775 0.506 -6.899 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.023 0.231 -8.086 1.00 0.00 O ATOM 28 OE2 GLU A 3 8.408 0.002 -5.951 1.00 0.00 O ATOM 0 H GLU A 3 6.681 -0.794 -5.846 1.00 0.00 H new ATOM 0 HA GLU A 3 4.187 0.278 -5.288 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.404 0.461 -8.044 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.573 1.699 -7.124 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.798 2.399 -7.066 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.591 1.618 -5.511 1.00 0.00 H new ATOM 35 N GLY A 4 2.481 -0.477 -7.063 1.00 0.00 N ATOM 36 CA GLY A 4 1.438 -1.143 -7.817 1.00 0.00 C ATOM 37 C GLY A 4 0.659 -2.154 -7.000 1.00 0.00 C ATOM 38 O GLY A 4 -0.170 -2.878 -7.543 1.00 0.00 O ATOM 0 H GLY A 4 2.211 0.423 -6.666 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.749 -0.395 -8.209 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.884 -1.646 -8.675 1.00 0.00 H new ATOM 42 N LYS A 5 0.923 -2.221 -5.701 1.00 0.00 N ATOM 43 CA LYS A 5 0.216 -3.165 -4.847 1.00 0.00 C ATOM 44 C LYS A 5 -0.455 -2.441 -3.690 1.00 0.00 C ATOM 45 O LYS A 5 -0.178 -1.267 -3.431 1.00 0.00 O ATOM 46 CB LYS A 5 1.163 -4.247 -4.335 1.00 0.00 C ATOM 47 CG LYS A 5 1.940 -4.943 -5.448 1.00 0.00 C ATOM 48 CD LYS A 5 2.941 -5.950 -4.905 1.00 0.00 C ATOM 49 CE LYS A 5 4.379 -5.483 -5.128 1.00 0.00 C ATOM 50 NZ LYS A 5 4.562 -4.843 -6.466 1.00 0.00 N ATOM 0 H LYS A 5 1.612 -1.641 -5.222 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.559 -3.649 -5.441 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.868 -3.801 -3.633 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.589 -4.991 -3.782 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.242 -5.450 -6.114 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.465 -4.197 -6.044 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.767 -6.100 -3.840 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.790 -6.914 -5.392 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.655 -4.774 -4.347 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.054 -6.334 -5.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.566 -4.880 -6.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.996 -5.352 -7.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.252 -3.851 -6.422 1.00 0.00 H new ATOM 64 N GLN A 6 -1.320 -3.157 -2.995 1.00 0.00 N ATOM 65 CA GLN A 6 -2.070 -2.593 -1.881 1.00 0.00 C ATOM 66 C GLN A 6 -1.453 -2.971 -0.541 1.00 0.00 C ATOM 67 O GLN A 6 -0.855 -4.039 -0.390 1.00 0.00 O ATOM 68 CB GLN A 6 -3.525 -3.072 -1.928 1.00 0.00 C ATOM 69 CG GLN A 6 -4.546 -1.947 -1.851 1.00 0.00 C ATOM 70 CD GLN A 6 -4.544 -1.067 -3.086 1.00 0.00 C ATOM 71 OE1 GLN A 6 -5.245 -1.338 -4.056 1.00 0.00 O ATOM 72 NE2 GLN A 6 -3.759 -0.004 -3.056 1.00 0.00 N ATOM 0 H GLN A 6 -1.524 -4.139 -3.183 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.036 -1.508 -1.978 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.684 -3.631 -2.850 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.697 -3.763 -1.103 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.540 -2.373 -1.716 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.340 -1.334 -0.973 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.191 0.187 -2.231 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.721 0.625 -3.858 1.00 0.00 H new ATOM 81 N CYS A 7 -1.599 -2.079 0.424 1.00 0.00 N ATOM 82 CA CYS A 7 -1.093 -2.302 1.763 1.00 0.00 C ATOM 83 C CYS A 7 -2.199 -2.013 2.774 1.00 0.00 C ATOM 84 O CYS A 7 -3.366 -1.879 2.394 1.00 0.00 O ATOM 85 CB CYS A 7 0.133 -1.426 2.033 1.00 0.00 C ATOM 86 SG CYS A 7 -0.205 0.362 2.025 1.00 0.00 S ATOM 0 H CYS A 7 -2.071 -1.183 0.300 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.783 -3.342 1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.554 -1.700 3.000 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.892 -1.643 1.282 1.00 0.00 H new ATOM 91 N GLY A 8 -1.840 -1.908 4.047 1.00 0.00 N ATOM 92 CA GLY A 8 -2.831 -1.646 5.073 1.00 0.00 C ATOM 93 C GLY A 8 -3.742 -2.835 5.284 1.00 0.00 C ATOM 94 O GLY A 8 -3.335 -3.835 5.880 1.00 0.00 O ATOM 0 H GLY A 8 -0.883 -1.999 4.387 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.330 -1.400 6.009 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.426 -0.777 4.792 1.00 0.00 H new ATOM 98 N LEU A 9 -4.969 -2.734 4.787 1.00 0.00 N ATOM 99 CA LEU A 9 -5.937 -3.815 4.907 1.00 0.00 C ATOM 100 C LEU A 9 -5.488 -4.998 4.056 1.00 0.00 C ATOM 101 O LEU A 9 -5.112 -6.046 4.581 1.00 0.00 O ATOM 102 CB LEU A 9 -7.328 -3.336 4.469 1.00 0.00 C ATOM 103 CG LEU A 9 -8.505 -3.860 5.302 1.00 0.00 C ATOM 104 CD1 LEU A 9 -8.682 -5.360 5.113 1.00 0.00 C ATOM 105 CD2 LEU A 9 -8.310 -3.526 6.774 1.00 0.00 C ATOM 0 H LEU A 9 -5.317 -1.911 4.295 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.997 -4.129 5.949 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.343 -2.246 4.498 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.483 -3.629 3.431 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.412 -3.366 4.953 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.523 -5.706 5.714 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.875 -5.574 4.062 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.775 -5.876 5.427 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.155 -3.906 7.348 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.390 -3.988 7.133 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.245 -2.445 6.896 1.00 0.00 H new ATOM 117 N PHE A 10 -5.497 -4.809 2.744 1.00 0.00 N ATOM 118 CA PHE A 10 -5.081 -5.852 1.816 1.00 0.00 C ATOM 119 C PHE A 10 -3.585 -5.737 1.566 1.00 0.00 C ATOM 120 O PHE A 10 -3.143 -5.526 0.440 1.00 0.00 O ATOM 121 CB PHE A 10 -5.840 -5.744 0.486 1.00 0.00 C ATOM 122 CG PHE A 10 -7.102 -4.930 0.561 1.00 0.00 C ATOM 123 CD1 PHE A 10 -8.276 -5.485 1.047 1.00 0.00 C ATOM 124 CD2 PHE A 10 -7.111 -3.610 0.143 1.00 0.00 C ATOM 125 CE1 PHE A 10 -9.435 -4.736 1.113 1.00 0.00 C ATOM 126 CE2 PHE A 10 -8.266 -2.858 0.206 1.00 0.00 C ATOM 127 CZ PHE A 10 -9.428 -3.420 0.692 1.00 0.00 C ATOM 0 H PHE A 10 -5.789 -3.940 2.297 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.310 -6.821 2.259 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.180 -5.303 -0.261 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.088 -6.747 0.140 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -8.284 -6.513 1.377 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.204 -3.164 -0.237 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -10.344 -5.178 1.493 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.260 -1.830 -0.125 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.332 -2.832 0.743 1.00 0.00 H new ATOM 137 N ARG A 11 -2.816 -5.878 2.634 1.00 0.00 N ATOM 138 CA ARG A 11 -1.365 -5.767 2.566 1.00 0.00 C ATOM 139 C ARG A 11 -0.752 -6.938 1.801 1.00 0.00 C ATOM 140 O ARG A 11 -0.547 -8.020 2.347 1.00 0.00 O ATOM 141 CB ARG A 11 -0.783 -5.683 3.982 1.00 0.00 C ATOM 142 CG ARG A 11 -1.359 -6.713 4.943 1.00 0.00 C ATOM 143 CD ARG A 11 -1.230 -6.268 6.390 1.00 0.00 C ATOM 144 NE ARG A 11 -1.864 -7.213 7.310 1.00 0.00 N ATOM 145 CZ ARG A 11 -3.081 -7.046 7.834 1.00 0.00 C ATOM 146 NH1 ARG A 11 -3.803 -5.971 7.529 1.00 0.00 N ATOM 147 NH2 ARG A 11 -3.578 -7.959 8.661 1.00 0.00 N ATOM 0 H ARG A 11 -3.176 -6.072 3.568 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.116 -4.855 2.023 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.298 -5.813 3.929 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.965 -4.685 4.381 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.410 -6.883 4.707 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.844 -7.664 4.808 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.175 -6.165 6.645 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.685 -5.285 6.509 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.344 -8.052 7.567 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.428 -5.269 6.892 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.732 -5.849 7.932 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.030 -8.787 8.895 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.507 -7.832 9.062 1.00 0.00 H new ATOM 161 N SER A 12 -0.460 -6.705 0.531 1.00 0.00 N ATOM 162 CA SER A 12 0.130 -7.726 -0.321 1.00 0.00 C ATOM 163 C SER A 12 1.589 -7.385 -0.614 1.00 0.00 C ATOM 164 O SER A 12 2.104 -7.657 -1.701 1.00 0.00 O ATOM 165 CB SER A 12 -0.664 -7.839 -1.622 1.00 0.00 C ATOM 166 OG SER A 12 -2.055 -7.708 -1.377 1.00 0.00 O ATOM 0 H SER A 12 -0.623 -5.812 0.065 1.00 0.00 H new ATOM 0 HA SER A 12 0.096 -8.686 0.195 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.339 -7.067 -2.320 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.462 -8.801 -2.094 1.00 0.00 H new ATOM 0 HG SER A 12 -2.544 -7.782 -2.223 1.00 0.00 H new ATOM 172 N CYS A 13 2.248 -6.781 0.364 1.00 0.00 N ATOM 173 CA CYS A 13 3.637 -6.385 0.220 1.00 0.00 C ATOM 174 C CYS A 13 4.424 -6.718 1.478 1.00 0.00 C ATOM 175 O CYS A 13 3.905 -6.609 2.591 1.00 0.00 O ATOM 176 CB CYS A 13 3.730 -4.885 -0.061 1.00 0.00 C ATOM 177 SG CYS A 13 2.565 -4.290 -1.327 1.00 0.00 S ATOM 0 H CYS A 13 1.838 -6.554 1.270 1.00 0.00 H new ATOM 0 HA CYS A 13 4.064 -6.937 -0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.550 -4.341 0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.746 -4.648 -0.378 1.00 0.00 H new ATOM 182 N GLY A 14 5.669 -7.125 1.294 1.00 0.00 N ATOM 183 CA GLY A 14 6.522 -7.454 2.413 1.00 0.00 C ATOM 184 C GLY A 14 7.936 -6.988 2.170 1.00 0.00 C ATOM 185 O GLY A 14 8.465 -7.151 1.072 1.00 0.00 O ATOM 0 H GLY A 14 6.107 -7.234 0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.133 -6.991 3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.513 -8.532 2.577 1.00 0.00 H new ATOM 189 N GLY A 15 8.541 -6.399 3.183 1.00 0.00 N ATOM 190 CA GLY A 15 9.895 -5.905 3.049 1.00 0.00 C ATOM 191 C GLY A 15 10.025 -4.485 3.550 1.00 0.00 C ATOM 192 O GLY A 15 9.509 -4.152 4.616 1.00 0.00 O ATOM 0 H GLY A 15 8.120 -6.252 4.100 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.574 -6.551 3.605 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.197 -5.951 2.003 1.00 0.00 H new ATOM 196 N GLY A 16 10.696 -3.648 2.776 1.00 0.00 N ATOM 197 CA GLY A 16 10.879 -2.262 3.162 1.00 0.00 C ATOM 198 C GLY A 16 10.091 -1.328 2.275 1.00 0.00 C ATOM 199 O GLY A 16 10.566 -0.260 1.910 1.00 0.00 O ATOM 0 H GLY A 16 11.119 -3.903 1.884 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.569 -2.129 4.198 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.937 -2.006 3.111 1.00 0.00 H new ATOM 203 N CYS A 17 8.885 -1.744 1.931 1.00 0.00 N ATOM 204 CA CYS A 17 8.008 -0.961 1.071 1.00 0.00 C ATOM 205 C CYS A 17 7.145 -0.025 1.908 1.00 0.00 C ATOM 206 O CYS A 17 6.737 -0.367 3.019 1.00 0.00 O ATOM 207 CB CYS A 17 7.117 -1.903 0.267 1.00 0.00 C ATOM 208 SG CYS A 17 7.875 -3.526 -0.087 1.00 0.00 S ATOM 0 H CYS A 17 8.485 -2.631 2.237 1.00 0.00 H new ATOM 0 HA CYS A 17 8.615 -0.362 0.392 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.187 -2.060 0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.856 -1.422 -0.676 1.00 0.00 H new ATOM 213 N ARG A 18 6.858 1.146 1.365 1.00 0.00 N ATOM 214 CA ARG A 18 6.059 2.135 2.067 1.00 0.00 C ATOM 215 C ARG A 18 4.579 1.838 1.916 1.00 0.00 C ATOM 216 O ARG A 18 4.167 1.151 0.982 1.00 0.00 O ATOM 217 CB ARG A 18 6.355 3.536 1.537 1.00 0.00 C ATOM 218 CG ARG A 18 6.268 4.626 2.592 1.00 0.00 C ATOM 219 CD ARG A 18 7.372 4.488 3.627 1.00 0.00 C ATOM 220 NE ARG A 18 7.693 5.769 4.259 1.00 0.00 N ATOM 221 CZ ARG A 18 8.897 6.341 4.201 1.00 0.00 C ATOM 222 NH1 ARG A 18 9.888 5.750 3.544 1.00 0.00 N ATOM 223 NH2 ARG A 18 9.108 7.509 4.802 1.00 0.00 N ATOM 0 H ARG A 18 7.168 1.435 0.437 1.00 0.00 H new ATOM 0 HA ARG A 18 6.322 2.089 3.124 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.354 3.545 1.101 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.655 3.765 0.734 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.336 5.603 2.114 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.297 4.580 3.085 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.066 3.773 4.391 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.266 4.084 3.152 1.00 0.00 H new ATOM 0 HE ARG A 18 6.955 6.251 4.772 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.731 4.855 3.081 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.807 6.191 3.502 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.349 7.967 5.307 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.028 7.946 4.758 1.00 0.00 H new ATOM 237 N CYS A 19 3.789 2.361 2.835 1.00 0.00 N ATOM 238 CA CYS A 19 2.353 2.184 2.801 1.00 0.00 C ATOM 239 C CYS A 19 1.689 3.551 2.810 1.00 0.00 C ATOM 240 O CYS A 19 1.517 4.162 3.865 1.00 0.00 O ATOM 241 CB CYS A 19 1.881 1.350 3.997 1.00 0.00 C ATOM 242 SG CYS A 19 0.111 0.916 3.953 1.00 0.00 S ATOM 0 H CYS A 19 4.124 2.917 3.621 1.00 0.00 H new ATOM 0 HA CYS A 19 2.076 1.648 1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.468 0.432 4.040 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.086 1.902 4.914 1.00 0.00 H new ATOM 247 N TRP A 20 1.359 4.044 1.628 1.00 0.00 N ATOM 248 CA TRP A 20 0.727 5.346 1.502 1.00 0.00 C ATOM 249 C TRP A 20 -0.783 5.192 1.400 1.00 0.00 C ATOM 250 O TRP A 20 -1.294 4.634 0.428 1.00 0.00 O ATOM 251 CB TRP A 20 1.281 6.091 0.284 1.00 0.00 C ATOM 252 CG TRP A 20 2.681 6.595 0.486 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.833 6.062 -0.022 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.076 7.733 1.260 1.00 0.00 C ATOM 255 NE1 TRP A 20 4.915 6.800 0.386 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.478 7.832 1.173 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.381 8.680 2.017 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.196 8.839 1.812 1.00 0.00 C ATOM 259 CZ3 TRP A 20 3.094 9.680 2.652 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.489 9.752 2.546 1.00 0.00 C ATOM 0 H TRP A 20 1.518 3.563 0.743 1.00 0.00 H new ATOM 0 HA TRP A 20 0.952 5.933 2.393 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.262 5.427 -0.580 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.628 6.933 0.053 1.00 0.00 H new ATOM 0 HD1 TRP A 20 3.884 5.187 -0.653 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.887 6.611 0.143 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.306 8.632 2.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.271 8.897 1.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.567 10.417 3.239 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.018 10.545 3.054 1.00 0.00 H new ATOM 271 N PRO A 21 -1.513 5.672 2.418 1.00 0.00 N ATOM 272 CA PRO A 21 -2.975 5.584 2.463 1.00 0.00 C ATOM 273 C PRO A 21 -3.642 6.322 1.306 1.00 0.00 C ATOM 274 O PRO A 21 -3.137 7.334 0.821 1.00 0.00 O ATOM 275 CB PRO A 21 -3.346 6.243 3.797 1.00 0.00 C ATOM 276 CG PRO A 21 -2.088 6.239 4.598 1.00 0.00 C ATOM 277 CD PRO A 21 -0.969 6.347 3.604 1.00 0.00 C ATOM 0 HA PRO A 21 -3.313 4.551 2.377 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.714 7.258 3.646 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.137 5.690 4.303 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.069 7.073 5.300 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.002 5.325 5.186 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.714 7.386 3.395 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.062 5.862 3.964 1.00 0.00 H new ATOM 285 N THR A 22 -4.776 5.800 0.873 1.00 0.00 N ATOM 286 CA THR A 22 -5.521 6.393 -0.224 1.00 0.00 C ATOM 287 C THR A 22 -6.752 7.125 0.300 1.00 0.00 C ATOM 288 O THR A 22 -6.782 7.559 1.451 1.00 0.00 O ATOM 289 CB THR A 22 -5.958 5.324 -1.247 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.746 4.319 -0.599 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.753 4.675 -1.914 1.00 0.00 C ATOM 0 H THR A 22 -5.203 4.962 1.267 1.00 0.00 H new ATOM 0 HA THR A 22 -4.861 7.103 -0.722 1.00 0.00 H new ATOM 0 HB THR A 22 -6.553 5.818 -2.015 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.270 3.990 0.192 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.093 3.926 -2.630 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.171 5.436 -2.434 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.131 4.197 -1.157 1.00 0.00 H new ATOM 299 N VAL A 23 -7.775 7.242 -0.539 1.00 0.00 N ATOM 300 CA VAL A 23 -9.002 7.926 -0.153 1.00 0.00 C ATOM 301 C VAL A 23 -9.897 7.038 0.703 1.00 0.00 C ATOM 302 O VAL A 23 -10.800 7.521 1.384 1.00 0.00 O ATOM 303 CB VAL A 23 -9.796 8.407 -1.384 1.00 0.00 C ATOM 304 CG1 VAL A 23 -9.122 9.615 -2.016 1.00 0.00 C ATOM 305 CG2 VAL A 23 -9.951 7.285 -2.401 1.00 0.00 C ATOM 0 H VAL A 23 -7.778 6.872 -1.490 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.698 8.792 0.434 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.791 8.703 -1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.697 9.940 -2.883 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.072 10.426 -1.289 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.113 9.346 -2.329 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.514 7.648 -3.260 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.966 6.951 -2.728 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.484 6.451 -1.944 1.00 0.00 H new ATOM 315 N THR A 24 -9.651 5.743 0.659 1.00 0.00 N ATOM 316 CA THR A 24 -10.438 4.801 1.433 1.00 0.00 C ATOM 317 C THR A 24 -9.696 4.390 2.708 1.00 0.00 C ATOM 318 O THR A 24 -8.565 3.907 2.646 1.00 0.00 O ATOM 319 CB THR A 24 -10.771 3.556 0.595 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.990 3.945 -0.767 1.00 0.00 O ATOM 321 CG2 THR A 24 -12.011 2.852 1.130 1.00 0.00 C ATOM 0 H THR A 24 -8.913 5.319 0.096 1.00 0.00 H new ATOM 0 HA THR A 24 -11.368 5.294 1.715 1.00 0.00 H new ATOM 0 HB THR A 24 -9.931 2.863 0.655 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.201 3.153 -1.304 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.224 1.975 0.519 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.837 2.543 2.161 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.861 3.534 1.094 1.00 0.00 H new ATOM 329 N PRO A 25 -10.319 4.608 3.881 1.00 0.00 N ATOM 330 CA PRO A 25 -9.729 4.261 5.180 1.00 0.00 C ATOM 331 C PRO A 25 -9.349 2.784 5.269 1.00 0.00 C ATOM 332 O PRO A 25 -10.214 1.909 5.273 1.00 0.00 O ATOM 333 CB PRO A 25 -10.840 4.587 6.183 1.00 0.00 C ATOM 334 CG PRO A 25 -11.703 5.579 5.487 1.00 0.00 C ATOM 335 CD PRO A 25 -11.651 5.220 4.031 1.00 0.00 C ATOM 0 HA PRO A 25 -8.803 4.807 5.361 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.403 3.694 6.453 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.431 4.998 7.106 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.725 5.539 5.863 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.342 6.594 5.652 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.446 4.525 3.759 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.764 6.098 3.396 1.00 0.00 H new ATOM 343 N GLY A 26 -8.052 2.520 5.329 1.00 0.00 N ATOM 344 CA GLY A 26 -7.574 1.153 5.409 1.00 0.00 C ATOM 345 C GLY A 26 -6.918 0.717 4.118 1.00 0.00 C ATOM 346 O GLY A 26 -6.177 -0.266 4.082 1.00 0.00 O ATOM 0 H GLY A 26 -7.319 3.230 5.324 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.861 1.063 6.229 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.407 0.488 5.637 1.00 0.00 H new ATOM 350 N VAL A 27 -7.190 1.461 3.058 1.00 0.00 N ATOM 351 CA VAL A 27 -6.634 1.170 1.749 1.00 0.00 C ATOM 352 C VAL A 27 -5.422 2.053 1.487 1.00 0.00 C ATOM 353 O VAL A 27 -5.487 3.274 1.641 1.00 0.00 O ATOM 354 CB VAL A 27 -7.672 1.403 0.632 1.00 0.00 C ATOM 355 CG1 VAL A 27 -7.116 1.000 -0.725 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.963 0.657 0.930 1.00 0.00 C ATOM 0 H VAL A 27 -7.799 2.279 3.081 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.341 0.120 1.743 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.895 2.469 0.599 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.869 1.175 -1.493 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.228 1.593 -0.945 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.852 -0.057 -0.710 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.680 0.836 0.129 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.758 -0.411 1.001 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.378 1.010 1.874 1.00 0.00 H new ATOM 366 N GLY A 28 -4.325 1.436 1.096 1.00 0.00 N ATOM 367 CA GLY A 28 -3.119 2.169 0.813 1.00 0.00 C ATOM 368 C GLY A 28 -2.319 1.489 -0.268 1.00 0.00 C ATOM 369 O GLY A 28 -2.565 0.325 -0.584 1.00 0.00 O ATOM 0 H GLY A 28 -4.249 0.427 0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.369 3.183 0.502 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.518 2.252 1.718 1.00 0.00 H new ATOM 373 N ILE A 29 -1.375 2.204 -0.839 1.00 0.00 N ATOM 374 CA ILE A 29 -0.543 1.658 -1.898 1.00 0.00 C ATOM 375 C ILE A 29 0.906 1.529 -1.455 1.00 0.00 C ATOM 376 O ILE A 29 1.448 2.389 -0.756 1.00 0.00 O ATOM 377 CB ILE A 29 -0.637 2.495 -3.196 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.523 2.179 -4.150 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.688 3.985 -2.881 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.351 2.762 -5.536 1.00 0.00 C ATOM 0 H ILE A 29 -1.161 3.169 -0.589 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.926 0.661 -2.115 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.565 2.221 -3.698 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.449 2.559 -3.719 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.629 1.097 -4.232 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.754 4.551 -3.810 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.561 4.197 -2.264 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.215 4.274 -2.343 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.210 2.496 -6.152 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.557 2.363 -5.988 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.276 3.847 -5.467 1.00 0.00 H new ATOM 392 N CYS A 30 1.510 0.435 -1.870 1.00 0.00 N ATOM 393 CA CYS A 30 2.896 0.137 -1.545 1.00 0.00 C ATOM 394 C CYS A 30 3.846 0.888 -2.456 1.00 0.00 C ATOM 395 O CYS A 30 3.605 1.035 -3.652 1.00 0.00 O ATOM 396 CB CYS A 30 3.169 -1.356 -1.683 1.00 0.00 C ATOM 397 SG CYS A 30 2.072 -2.424 -0.703 1.00 0.00 S ATOM 0 H CYS A 30 1.056 -0.276 -2.443 1.00 0.00 H new ATOM 0 HA CYS A 30 3.061 0.451 -0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.079 -1.632 -2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.200 -1.551 -1.390 1.00 0.00 H new ATOM 402 N SER A 31 4.917 1.370 -1.868 1.00 0.00 N ATOM 403 CA SER A 31 5.947 2.086 -2.592 1.00 0.00 C ATOM 404 C SER A 31 7.259 1.322 -2.456 1.00 0.00 C ATOM 405 O SER A 31 7.313 0.348 -1.709 1.00 0.00 O ATOM 406 CB SER A 31 6.056 3.497 -2.029 1.00 0.00 C ATOM 407 OG SER A 31 4.788 3.926 -1.582 1.00 0.00 O ATOM 0 H SER A 31 5.101 1.277 -0.869 1.00 0.00 H new ATOM 0 HA SER A 31 5.703 2.162 -3.652 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.769 3.517 -1.205 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.433 4.177 -2.793 1.00 0.00 H new ATOM 0 HG SER A 31 4.895 4.691 -0.979 1.00 0.00 H new ATOM 413 N SER A 32 8.292 1.739 -3.169 1.00 0.00 N ATOM 414 CA SER A 32 9.586 1.061 -3.117 1.00 0.00 C ATOM 415 C SER A 32 10.139 0.999 -1.692 1.00 0.00 C ATOM 416 O SER A 32 10.595 -0.049 -1.235 1.00 0.00 O ATOM 417 CB SER A 32 10.571 1.786 -4.029 1.00 0.00 C ATOM 418 OG SER A 32 9.951 2.129 -5.256 1.00 0.00 O ATOM 0 H SER A 32 8.264 2.545 -3.793 1.00 0.00 H new ATOM 0 HA SER A 32 9.447 0.035 -3.457 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.937 2.686 -3.536 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.437 1.151 -4.217 1.00 0.00 H new ATOM 0 HG SER A 32 9.344 1.409 -5.528 1.00 0.00 H new ATOM 424 N SER A 33 10.085 2.126 -1.008 1.00 0.00 N ATOM 425 CA SER A 33 10.576 2.249 0.352 1.00 0.00 C ATOM 426 C SER A 33 9.800 3.349 1.060 1.00 0.00 C ATOM 427 O SER A 33 9.897 3.460 2.298 1.00 0.00 O ATOM 428 CB SER A 33 12.076 2.561 0.359 1.00 0.00 C ATOM 429 OG SER A 33 12.804 1.582 -0.365 1.00 0.00 O ATOM 430 OXT SER A 33 9.087 4.100 0.358 1.00 0.00 O ATOM 0 H SER A 33 9.695 2.990 -1.384 1.00 0.00 H new ATOM 0 HA SER A 33 10.430 1.304 0.876 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.248 3.544 -0.079 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.438 2.602 1.387 1.00 0.00 H new ATOM 0 HG SER A 33 13.758 1.804 -0.347 1.00 0.00 H new TER 436 SER A 33