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+ -107:sc= 0.919 (180deg=-1.55!) USER MOD Single : A 5 LYS NZ :NH3+ -111:sc= 0.0281 (180deg=-2.19!) USER MOD Single : A 6 GLN : amide:sc= -0.658 K(o=-0.66,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -53:sc= 0.835 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 83:sc= -1.22! USER MOD Single : A 32 SER OG : rot -67:sc= 0.978 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0355 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.674 -1.673 -6.050 1.00 0.00 N ATOM 2 CA GLY A 1 10.342 -2.128 -4.675 1.00 0.00 C ATOM 3 C GLY A 1 8.966 -2.763 -4.597 1.00 0.00 C ATOM 4 O GLY A 1 8.774 -3.914 -5.006 1.00 0.00 O ATOM 0 H1 GLY A 1 11.382 -2.311 -6.465 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.815 -1.682 -6.636 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.058 -0.707 -6.013 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.091 -2.846 -4.341 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.388 -1.279 -3.993 1.00 0.00 H new ATOM 10 N CYS A 2 8.001 -2.021 -4.077 1.00 0.00 N ATOM 11 CA CYS A 2 6.640 -2.521 -3.953 1.00 0.00 C ATOM 12 C CYS A 2 5.654 -1.608 -4.661 1.00 0.00 C ATOM 13 O CYS A 2 4.477 -1.570 -4.318 1.00 0.00 O ATOM 14 CB CYS A 2 6.252 -2.657 -2.483 1.00 0.00 C ATOM 15 SG CYS A 2 7.001 -4.088 -1.644 1.00 0.00 S ATOM 0 H CYS A 2 8.135 -1.070 -3.734 1.00 0.00 H new ATOM 0 HA CYS A 2 6.603 -3.503 -4.425 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.543 -1.748 -1.956 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.167 -2.734 -2.411 1.00 0.00 H new ATOM 20 N GLU A 3 6.134 -0.890 -5.660 1.00 0.00 N ATOM 21 CA GLU A 3 5.293 0.023 -6.410 1.00 0.00 C ATOM 22 C GLU A 3 4.229 -0.753 -7.167 1.00 0.00 C ATOM 23 O GLU A 3 4.447 -1.895 -7.578 1.00 0.00 O ATOM 24 CB GLU A 3 6.116 0.857 -7.396 1.00 0.00 C ATOM 25 CG GLU A 3 7.409 1.424 -6.820 1.00 0.00 C ATOM 26 CD GLU A 3 8.590 0.469 -6.909 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.383 -0.761 -6.901 1.00 0.00 O ATOM 28 OE2 GLU A 3 9.741 0.942 -6.945 1.00 0.00 O ATOM 0 H GLU A 3 7.105 -0.922 -5.971 1.00 0.00 H new ATOM 0 HA GLU A 3 4.819 0.700 -5.699 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.359 0.239 -8.261 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.501 1.682 -7.756 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.658 2.345 -7.347 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.245 1.689 -5.775 1.00 0.00 H new ATOM 35 N GLY A 4 3.080 -0.130 -7.331 1.00 0.00 N ATOM 36 CA GLY A 4 1.980 -0.758 -8.033 1.00 0.00 C ATOM 37 C GLY A 4 1.255 -1.799 -7.199 1.00 0.00 C ATOM 38 O GLY A 4 0.304 -2.419 -7.671 1.00 0.00 O ATOM 0 H GLY A 4 2.884 0.810 -6.988 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.270 0.009 -8.343 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.358 -1.228 -8.941 1.00 0.00 H new ATOM 42 N LYS A 5 1.691 -1.999 -5.959 1.00 0.00 N ATOM 43 CA LYS A 5 1.055 -2.978 -5.094 1.00 0.00 C ATOM 44 C LYS A 5 0.161 -2.287 -4.078 1.00 0.00 C ATOM 45 O LYS A 5 0.243 -1.074 -3.882 1.00 0.00 O ATOM 46 CB LYS A 5 2.097 -3.845 -4.390 1.00 0.00 C ATOM 47 CG LYS A 5 3.099 -4.474 -5.347 1.00 0.00 C ATOM 48 CD LYS A 5 4.280 -5.085 -4.613 1.00 0.00 C ATOM 49 CE LYS A 5 5.326 -5.602 -5.588 1.00 0.00 C ATOM 50 NZ LYS A 5 6.617 -5.916 -4.914 1.00 0.00 N ATOM 0 H LYS A 5 2.474 -1.500 -5.537 1.00 0.00 H new ATOM 0 HA LYS A 5 0.438 -3.629 -5.714 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.633 -3.237 -3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.589 -4.634 -3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.602 -5.243 -5.938 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.458 -3.718 -6.045 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.728 -4.340 -3.956 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.935 -5.902 -3.979 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.949 -6.497 -6.082 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.496 -4.857 -6.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.340 -5.231 -5.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.493 -5.861 -3.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.920 -6.876 -5.175 1.00 0.00 H new ATOM 64 N GLN A 6 -0.668 -3.070 -3.419 1.00 0.00 N ATOM 65 CA GLN A 6 -1.614 -2.544 -2.447 1.00 0.00 C ATOM 66 C GLN A 6 -1.204 -2.907 -1.026 1.00 0.00 C ATOM 67 O GLN A 6 -0.693 -4.002 -0.774 1.00 0.00 O ATOM 68 CB GLN A 6 -3.010 -3.090 -2.747 1.00 0.00 C ATOM 69 CG GLN A 6 -4.136 -2.132 -2.395 1.00 0.00 C ATOM 70 CD GLN A 6 -5.488 -2.617 -2.880 1.00 0.00 C ATOM 71 OE1 GLN A 6 -6.364 -1.821 -3.205 1.00 0.00 O ATOM 72 NE2 GLN A 6 -5.671 -3.929 -2.928 1.00 0.00 N ATOM 0 H GLN A 6 -0.708 -4.082 -3.538 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.621 -1.457 -2.525 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.073 -3.335 -3.807 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.152 -4.020 -2.196 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.169 -1.998 -1.314 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.927 -1.155 -2.831 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.919 -4.559 -2.650 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.564 -4.308 -3.243 1.00 0.00 H new ATOM 81 N CYS A 7 -1.433 -1.987 -0.101 1.00 0.00 N ATOM 82 CA CYS A 7 -1.097 -2.209 1.295 1.00 0.00 C ATOM 83 C CYS A 7 -2.347 -2.072 2.166 1.00 0.00 C ATOM 84 O CYS A 7 -3.467 -2.179 1.668 1.00 0.00 O ATOM 85 CB CYS A 7 0.002 -1.240 1.745 1.00 0.00 C ATOM 86 SG CYS A 7 -0.544 0.484 1.970 1.00 0.00 S ATOM 0 H CYS A 7 -1.852 -1.077 -0.294 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.713 -3.223 1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.421 -1.599 2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.806 -1.258 1.010 1.00 0.00 H new ATOM 91 N GLY A 8 -2.159 -1.834 3.457 1.00 0.00 N ATOM 92 CA GLY A 8 -3.287 -1.713 4.357 1.00 0.00 C ATOM 93 C GLY A 8 -3.677 -3.059 4.924 1.00 0.00 C ATOM 94 O GLY A 8 -2.816 -3.802 5.395 1.00 0.00 O ATOM 0 H GLY A 8 -1.245 -1.723 3.896 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.036 -1.031 5.170 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.135 -1.279 3.827 1.00 0.00 H new ATOM 98 N LEU A 9 -4.962 -3.386 4.868 1.00 0.00 N ATOM 99 CA LEU A 9 -5.435 -4.671 5.374 1.00 0.00 C ATOM 100 C LEU A 9 -4.979 -5.794 4.446 1.00 0.00 C ATOM 101 O LEU A 9 -4.671 -6.898 4.889 1.00 0.00 O ATOM 102 CB LEU A 9 -6.962 -4.682 5.530 1.00 0.00 C ATOM 103 CG LEU A 9 -7.766 -4.432 4.252 1.00 0.00 C ATOM 104 CD1 LEU A 9 -8.975 -5.354 4.201 1.00 0.00 C ATOM 105 CD2 LEU A 9 -8.207 -2.978 4.173 1.00 0.00 C ATOM 0 H LEU A 9 -5.691 -2.786 4.481 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.004 -4.830 6.362 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.259 -5.647 5.940 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.238 -3.925 6.264 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.127 -4.645 3.395 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.538 -5.166 3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.642 -6.392 4.215 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.613 -5.166 5.065 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.777 -2.820 3.258 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.831 -2.740 5.035 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.330 -2.331 4.170 1.00 0.00 H new ATOM 117 N PHE A 10 -4.918 -5.491 3.156 1.00 0.00 N ATOM 118 CA PHE A 10 -4.478 -6.454 2.155 1.00 0.00 C ATOM 119 C PHE A 10 -3.083 -6.076 1.672 1.00 0.00 C ATOM 120 O PHE A 10 -2.819 -6.000 0.472 1.00 0.00 O ATOM 121 CB PHE A 10 -5.458 -6.524 0.972 1.00 0.00 C ATOM 122 CG PHE A 10 -6.297 -5.288 0.769 1.00 0.00 C ATOM 123 CD1 PHE A 10 -5.711 -4.044 0.600 1.00 0.00 C ATOM 124 CD2 PHE A 10 -7.680 -5.380 0.740 1.00 0.00 C ATOM 125 CE1 PHE A 10 -6.487 -2.916 0.408 1.00 0.00 C ATOM 126 CE2 PHE A 10 -8.460 -4.255 0.549 1.00 0.00 C ATOM 127 CZ PHE A 10 -7.862 -3.022 0.383 1.00 0.00 C ATOM 0 H PHE A 10 -5.170 -4.579 2.776 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.451 -7.443 2.612 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.891 -6.715 0.061 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.122 -7.376 1.119 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.635 -3.954 0.618 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.154 -6.342 0.868 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.017 -1.952 0.278 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -9.536 -4.341 0.530 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.470 -2.142 0.234 1.00 0.00 H new ATOM 137 N ARG A 11 -2.197 -5.840 2.630 1.00 0.00 N ATOM 138 CA ARG A 11 -0.824 -5.447 2.342 1.00 0.00 C ATOM 139 C ARG A 11 -0.018 -6.590 1.727 1.00 0.00 C ATOM 140 O ARG A 11 0.587 -7.397 2.435 1.00 0.00 O ATOM 141 CB ARG A 11 -0.141 -4.951 3.621 1.00 0.00 C ATOM 142 CG ARG A 11 -0.363 -5.851 4.830 1.00 0.00 C ATOM 143 CD ARG A 11 0.794 -5.756 5.807 1.00 0.00 C ATOM 144 NE ARG A 11 2.075 -6.025 5.154 1.00 0.00 N ATOM 145 CZ ARG A 11 3.178 -5.303 5.346 1.00 0.00 C ATOM 146 NH1 ARG A 11 3.177 -4.295 6.213 1.00 0.00 N ATOM 147 NH2 ARG A 11 4.283 -5.595 4.674 1.00 0.00 N ATOM 0 H ARG A 11 -2.408 -5.915 3.625 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.860 -4.640 1.610 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.930 -4.863 3.438 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.508 -3.951 3.853 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.289 -5.569 5.331 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.480 -6.884 4.501 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.814 -4.761 6.252 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.643 -6.466 6.620 1.00 0.00 H new ATOM 0 HE ARG A 11 2.127 -6.815 4.511 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.329 -4.072 6.734 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.024 -3.745 6.357 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.287 -6.371 4.012 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.129 -5.044 4.819 1.00 0.00 H new ATOM 161 N SER A 12 0.010 -6.633 0.405 1.00 0.00 N ATOM 162 CA SER A 12 0.743 -7.664 -0.317 1.00 0.00 C ATOM 163 C SER A 12 2.161 -7.181 -0.620 1.00 0.00 C ATOM 164 O SER A 12 2.639 -7.268 -1.752 1.00 0.00 O ATOM 165 CB SER A 12 0.004 -8.008 -1.611 1.00 0.00 C ATOM 166 OG SER A 12 -1.402 -7.951 -1.421 1.00 0.00 O ATOM 0 H SER A 12 -0.469 -5.962 -0.195 1.00 0.00 H new ATOM 0 HA SER A 12 0.809 -8.561 0.299 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.297 -7.313 -2.398 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.290 -9.006 -1.944 1.00 0.00 H new ATOM 0 HG SER A 12 -1.855 -8.173 -2.261 1.00 0.00 H new ATOM 172 N CYS A 13 2.826 -6.671 0.407 1.00 0.00 N ATOM 173 CA CYS A 13 4.174 -6.145 0.260 1.00 0.00 C ATOM 174 C CYS A 13 5.053 -6.555 1.435 1.00 0.00 C ATOM 175 O CYS A 13 4.560 -7.087 2.434 1.00 0.00 O ATOM 176 CB CYS A 13 4.119 -4.620 0.155 1.00 0.00 C ATOM 177 SG CYS A 13 2.895 -4.008 -1.046 1.00 0.00 S ATOM 0 H CYS A 13 2.452 -6.611 1.354 1.00 0.00 H new ATOM 0 HA CYS A 13 4.610 -6.559 -0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.889 -4.206 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.105 -4.249 -0.124 1.00 0.00 H new ATOM 182 N GLY A 14 6.350 -6.296 1.317 1.00 0.00 N ATOM 183 CA GLY A 14 7.281 -6.643 2.373 1.00 0.00 C ATOM 184 C GLY A 14 7.462 -5.515 3.370 1.00 0.00 C ATOM 185 O GLY A 14 6.593 -4.651 3.502 1.00 0.00 O ATOM 0 H GLY A 14 6.775 -5.850 0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.923 -7.532 2.893 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.246 -6.897 1.935 1.00 0.00 H new ATOM 189 N GLY A 15 8.585 -5.519 4.073 1.00 0.00 N ATOM 190 CA GLY A 15 8.845 -4.481 5.054 1.00 0.00 C ATOM 191 C GLY A 15 9.657 -3.336 4.485 1.00 0.00 C ATOM 192 O GLY A 15 9.770 -2.280 5.100 1.00 0.00 O ATOM 0 H GLY A 15 9.321 -6.220 3.983 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.897 -4.097 5.432 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.376 -4.912 5.903 1.00 0.00 H new ATOM 196 N GLY A 16 10.219 -3.547 3.301 1.00 0.00 N ATOM 197 CA GLY A 16 11.011 -2.516 2.660 1.00 0.00 C ATOM 198 C GLY A 16 10.186 -1.722 1.672 1.00 0.00 C ATOM 199 O GLY A 16 10.667 -1.338 0.609 1.00 0.00 O ATOM 0 H GLY A 16 10.140 -4.416 2.773 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.420 -1.846 3.416 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.858 -2.972 2.146 1.00 0.00 H new ATOM 203 N CYS A 17 8.928 -1.505 2.025 1.00 0.00 N ATOM 204 CA CYS A 17 7.999 -0.767 1.189 1.00 0.00 C ATOM 205 C CYS A 17 7.035 0.009 2.075 1.00 0.00 C ATOM 206 O CYS A 17 6.603 -0.487 3.118 1.00 0.00 O ATOM 207 CB CYS A 17 7.216 -1.720 0.284 1.00 0.00 C ATOM 208 SG CYS A 17 8.122 -3.244 -0.179 1.00 0.00 S ATOM 0 H CYS A 17 8.524 -1.837 2.901 1.00 0.00 H new ATOM 0 HA CYS A 17 8.560 -0.076 0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.291 -2.001 0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.935 -1.189 -0.625 1.00 0.00 H new ATOM 213 N ARG A 18 6.710 1.223 1.667 1.00 0.00 N ATOM 214 CA ARG A 18 5.814 2.069 2.437 1.00 0.00 C ATOM 215 C ARG A 18 4.362 1.731 2.158 1.00 0.00 C ATOM 216 O ARG A 18 4.039 1.068 1.173 1.00 0.00 O ATOM 217 CB ARG A 18 6.052 3.548 2.124 1.00 0.00 C ATOM 218 CG ARG A 18 6.615 4.342 3.282 1.00 0.00 C ATOM 219 CD ARG A 18 8.059 3.959 3.557 1.00 0.00 C ATOM 220 NE ARG A 18 8.361 3.874 4.986 1.00 0.00 N ATOM 221 CZ ARG A 18 9.305 3.075 5.491 1.00 0.00 C ATOM 222 NH1 ARG A 18 10.026 2.303 4.684 1.00 0.00 N ATOM 223 NH2 ARG A 18 9.530 3.053 6.802 1.00 0.00 N ATOM 0 H ARG A 18 7.054 1.646 0.805 1.00 0.00 H new ATOM 0 HA ARG A 18 6.026 1.884 3.490 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.736 3.624 1.279 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.110 3.999 1.813 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.554 5.407 3.060 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.013 4.167 4.174 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.271 2.998 3.088 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.719 4.692 3.094 1.00 0.00 H new ATOM 0 HE ARG A 18 7.823 4.455 5.630 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.859 2.320 3.678 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.747 1.693 5.071 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.981 3.647 7.424 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.251 2.442 7.185 1.00 0.00 H new ATOM 237 N CYS A 19 3.498 2.194 3.040 1.00 0.00 N ATOM 238 CA CYS A 19 2.072 2.001 2.900 1.00 0.00 C ATOM 239 C CYS A 19 1.429 3.369 2.798 1.00 0.00 C ATOM 240 O CYS A 19 1.061 3.971 3.806 1.00 0.00 O ATOM 241 CB CYS A 19 1.506 1.222 4.091 1.00 0.00 C ATOM 242 SG CYS A 19 -0.267 0.820 3.952 1.00 0.00 S ATOM 0 H CYS A 19 3.768 2.715 3.874 1.00 0.00 H new ATOM 0 HA CYS A 19 1.859 1.416 2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.069 0.295 4.204 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.664 1.804 4.999 1.00 0.00 H new ATOM 247 N TRP A 20 1.339 3.873 1.579 1.00 0.00 N ATOM 248 CA TRP A 20 0.775 5.184 1.339 1.00 0.00 C ATOM 249 C TRP A 20 -0.742 5.091 1.231 1.00 0.00 C ATOM 250 O TRP A 20 -1.274 4.525 0.279 1.00 0.00 O ATOM 251 CB TRP A 20 1.406 5.792 0.082 1.00 0.00 C ATOM 252 CG TRP A 20 2.779 6.357 0.339 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.996 5.779 0.064 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.069 7.622 0.945 1.00 0.00 C ATOM 255 NE1 TRP A 20 5.011 6.618 0.457 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.469 7.752 0.999 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.276 8.660 1.443 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.092 8.879 1.532 1.00 0.00 C ATOM 259 CZ3 TRP A 20 2.895 9.775 1.973 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.291 9.878 2.012 1.00 0.00 C ATOM 0 H TRP A 20 1.652 3.388 0.738 1.00 0.00 H new ATOM 0 HA TRP A 20 0.999 5.843 2.178 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.470 5.029 -0.693 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.758 6.581 -0.300 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.134 4.810 -0.393 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.008 6.426 0.360 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.199 8.591 1.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.168 8.960 1.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.292 10.581 2.364 1.00 0.00 H new ATOM 0 HH2 TRP A 20 4.744 10.765 2.430 1.00 0.00 H new ATOM 271 N PRO A 21 -1.453 5.645 2.226 1.00 0.00 N ATOM 272 CA PRO A 21 -2.920 5.603 2.292 1.00 0.00 C ATOM 273 C PRO A 21 -3.596 6.306 1.123 1.00 0.00 C ATOM 274 O PRO A 21 -3.066 7.261 0.556 1.00 0.00 O ATOM 275 CB PRO A 21 -3.250 6.326 3.605 1.00 0.00 C ATOM 276 CG PRO A 21 -1.978 6.329 4.380 1.00 0.00 C ATOM 277 CD PRO A 21 -0.881 6.383 3.360 1.00 0.00 C ATOM 0 HA PRO A 21 -3.283 4.576 2.246 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.600 7.341 3.418 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.042 5.811 4.150 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.931 7.186 5.051 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.894 5.435 4.998 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.630 7.409 3.090 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.034 5.917 3.725 1.00 0.00 H new ATOM 285 N THR A 22 -4.776 5.819 0.773 1.00 0.00 N ATOM 286 CA THR A 22 -5.546 6.387 -0.315 1.00 0.00 C ATOM 287 C THR A 22 -6.748 7.154 0.230 1.00 0.00 C ATOM 288 O THR A 22 -6.709 7.667 1.348 1.00 0.00 O ATOM 289 CB THR A 22 -6.034 5.293 -1.284 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.792 4.311 -0.569 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.862 4.626 -1.989 1.00 0.00 C ATOM 0 H THR A 22 -5.222 5.025 1.233 1.00 0.00 H new ATOM 0 HA THR A 22 -4.894 7.069 -0.860 1.00 0.00 H new ATOM 0 HB THR A 22 -6.666 5.762 -2.038 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.270 3.987 0.195 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.234 3.858 -2.667 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.306 5.372 -2.557 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.205 4.169 -1.249 1.00 0.00 H new ATOM 299 N VAL A 23 -7.818 7.211 -0.552 1.00 0.00 N ATOM 300 CA VAL A 23 -9.023 7.917 -0.144 1.00 0.00 C ATOM 301 C VAL A 23 -9.868 7.063 0.801 1.00 0.00 C ATOM 302 O VAL A 23 -10.718 7.573 1.530 1.00 0.00 O ATOM 303 CB VAL A 23 -9.875 8.328 -1.368 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.918 9.368 -0.984 1.00 0.00 C ATOM 305 CG2 VAL A 23 -8.988 8.850 -2.490 1.00 0.00 C ATOM 0 H VAL A 23 -7.875 6.776 -1.473 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.704 8.818 0.381 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.398 7.441 -1.726 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.503 9.639 -1.863 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.579 8.956 -0.221 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.420 10.255 -0.592 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.607 9.133 -3.341 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.432 9.720 -2.140 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.289 8.071 -2.793 1.00 0.00 H new ATOM 315 N THR A 24 -9.622 5.764 0.796 1.00 0.00 N ATOM 316 CA THR A 24 -10.370 4.855 1.646 1.00 0.00 C ATOM 317 C THR A 24 -9.548 4.443 2.867 1.00 0.00 C ATOM 318 O THR A 24 -8.438 3.924 2.731 1.00 0.00 O ATOM 319 CB THR A 24 -10.793 3.604 0.858 1.00 0.00 C ATOM 320 OG1 THR A 24 -11.164 3.984 -0.474 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.963 2.902 1.533 1.00 0.00 C ATOM 0 H THR A 24 -8.913 5.317 0.215 1.00 0.00 H new ATOM 0 HA THR A 24 -11.262 5.379 1.989 1.00 0.00 H new ATOM 0 HB THR A 24 -9.951 2.913 0.828 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.432 3.188 -0.979 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.241 2.021 0.955 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.674 2.599 2.539 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.813 3.583 1.589 1.00 0.00 H new ATOM 329 N PRO A 25 -10.076 4.695 4.079 1.00 0.00 N ATOM 330 CA PRO A 25 -9.401 4.345 5.334 1.00 0.00 C ATOM 331 C PRO A 25 -9.107 2.849 5.425 1.00 0.00 C ATOM 332 O PRO A 25 -10.018 2.029 5.537 1.00 0.00 O ATOM 333 CB PRO A 25 -10.396 4.766 6.424 1.00 0.00 C ATOM 334 CG PRO A 25 -11.703 4.937 5.723 1.00 0.00 C ATOM 335 CD PRO A 25 -11.370 5.349 4.319 1.00 0.00 C ATOM 0 HA PRO A 25 -8.433 4.838 5.424 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.466 4.010 7.206 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.084 5.693 6.904 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.275 4.009 5.732 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.314 5.693 6.217 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.128 5.016 3.610 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.298 6.432 4.223 1.00 0.00 H new ATOM 343 N GLY A 26 -7.829 2.506 5.362 1.00 0.00 N ATOM 344 CA GLY A 26 -7.426 1.115 5.425 1.00 0.00 C ATOM 345 C GLY A 26 -6.861 0.650 4.102 1.00 0.00 C ATOM 346 O GLY A 26 -6.191 -0.380 4.021 1.00 0.00 O ATOM 0 H GLY A 26 -7.060 3.169 5.268 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.679 0.985 6.208 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.282 0.497 5.695 1.00 0.00 H new ATOM 350 N VAL A 27 -7.136 1.426 3.063 1.00 0.00 N ATOM 351 CA VAL A 27 -6.663 1.130 1.724 1.00 0.00 C ATOM 352 C VAL A 27 -5.466 2.010 1.396 1.00 0.00 C ATOM 353 O VAL A 27 -5.500 3.225 1.609 1.00 0.00 O ATOM 354 CB VAL A 27 -7.770 1.368 0.674 1.00 0.00 C ATOM 355 CG1 VAL A 27 -7.272 1.060 -0.731 1.00 0.00 C ATOM 356 CG2 VAL A 27 -9.005 0.544 0.999 1.00 0.00 C ATOM 0 H VAL A 27 -7.693 2.278 3.128 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.376 0.079 1.693 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.042 2.423 0.708 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.074 1.237 -1.448 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.425 1.705 -0.967 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.960 0.017 -0.786 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.773 0.727 0.247 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.745 -0.515 1.003 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.384 0.828 1.981 1.00 0.00 H new ATOM 366 N GLY A 28 -4.414 1.405 0.881 1.00 0.00 N ATOM 367 CA GLY A 28 -3.232 2.150 0.541 1.00 0.00 C ATOM 368 C GLY A 28 -2.439 1.466 -0.542 1.00 0.00 C ATOM 369 O GLY A 28 -2.758 0.347 -0.944 1.00 0.00 O ATOM 0 H GLY A 28 -4.359 0.404 0.692 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.514 3.150 0.211 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.610 2.271 1.428 1.00 0.00 H new ATOM 373 N ILE A 29 -1.396 2.126 -0.997 1.00 0.00 N ATOM 374 CA ILE A 29 -0.545 1.590 -2.041 1.00 0.00 C ATOM 375 C ILE A 29 0.905 1.592 -1.593 1.00 0.00 C ATOM 376 O ILE A 29 1.369 2.514 -0.922 1.00 0.00 O ATOM 377 CB ILE A 29 -0.704 2.368 -3.371 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.504 2.162 -4.294 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.932 3.852 -3.111 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.295 2.685 -5.700 1.00 0.00 C ATOM 0 H ILE A 29 -1.114 3.045 -0.657 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.858 0.562 -2.225 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.582 1.968 -3.878 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.372 2.657 -3.857 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.735 1.098 -4.343 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.040 4.375 -4.061 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.838 3.983 -2.519 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.081 4.261 -2.567 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.192 2.503 -6.293 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.552 2.173 -6.157 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.095 3.756 -5.664 1.00 0.00 H new ATOM 392 N CYS A 30 1.598 0.535 -1.951 1.00 0.00 N ATOM 393 CA CYS A 30 2.997 0.382 -1.597 1.00 0.00 C ATOM 394 C CYS A 30 3.878 1.164 -2.556 1.00 0.00 C ATOM 395 O CYS A 30 3.576 1.290 -3.745 1.00 0.00 O ATOM 396 CB CYS A 30 3.389 -1.087 -1.612 1.00 0.00 C ATOM 397 SG CYS A 30 2.487 -2.124 -0.421 1.00 0.00 S ATOM 0 H CYS A 30 1.214 -0.240 -2.492 1.00 0.00 H new ATOM 0 HA CYS A 30 3.141 0.775 -0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.226 -1.483 -2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.457 -1.167 -1.407 1.00 0.00 H new ATOM 402 N SER A 31 4.964 1.685 -2.032 1.00 0.00 N ATOM 403 CA SER A 31 5.896 2.465 -2.818 1.00 0.00 C ATOM 404 C SER A 31 7.206 1.695 -3.009 1.00 0.00 C ATOM 405 O SER A 31 7.293 0.517 -2.646 1.00 0.00 O ATOM 406 CB SER A 31 6.121 3.800 -2.109 1.00 0.00 C ATOM 407 OG SER A 31 6.328 3.599 -0.727 1.00 0.00 O ATOM 0 H SER A 31 5.227 1.581 -1.052 1.00 0.00 H new ATOM 0 HA SER A 31 5.492 2.655 -3.812 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.983 4.307 -2.542 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.259 4.450 -2.263 1.00 0.00 H new ATOM 0 HG SER A 31 7.266 3.365 -0.567 1.00 0.00 H new ATOM 413 N SER A 32 8.205 2.344 -3.599 1.00 0.00 N ATOM 414 CA SER A 32 9.507 1.723 -3.834 1.00 0.00 C ATOM 415 C SER A 32 10.115 1.191 -2.538 1.00 0.00 C ATOM 416 O SER A 32 10.655 0.084 -2.501 1.00 0.00 O ATOM 417 CB SER A 32 10.449 2.742 -4.474 1.00 0.00 C ATOM 418 OG SER A 32 9.836 3.348 -5.598 1.00 0.00 O ATOM 0 H SER A 32 8.138 3.308 -3.926 1.00 0.00 H new ATOM 0 HA SER A 32 9.366 0.877 -4.506 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.718 3.505 -3.744 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.373 2.251 -4.778 1.00 0.00 H new ATOM 0 HG SER A 32 9.719 2.681 -6.306 1.00 0.00 H new ATOM 424 N SER A 33 10.007 1.984 -1.489 1.00 0.00 N ATOM 425 CA SER A 33 10.529 1.637 -0.186 1.00 0.00 C ATOM 426 C SER A 33 9.667 2.310 0.866 1.00 0.00 C ATOM 427 O SER A 33 9.962 2.179 2.071 1.00 0.00 O ATOM 428 CB SER A 33 11.991 2.078 -0.058 1.00 0.00 C ATOM 429 OG SER A 33 12.777 1.531 -1.107 1.00 0.00 O ATOM 430 OXT SER A 33 8.677 2.968 0.463 1.00 0.00 O ATOM 0 H SER A 33 9.550 2.895 -1.520 1.00 0.00 H new ATOM 0 HA SER A 33 10.501 0.556 -0.048 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.051 3.166 -0.082 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.389 1.758 0.905 1.00 0.00 H new ATOM 0 HG SER A 33 13.706 1.826 -1.008 1.00 0.00 H new TER 436 SER A 33