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+ -108:sc= 0.561 (180deg=-1.55!) USER MOD Single : A 5 LYS NZ :NH3+ -145:sc= 2.16 (180deg=0.882) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -48:sc= 0.54 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 103:sc= 1.11 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0741 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.252 -4.262 -6.791 1.00 0.00 N ATOM 2 CA GLY A 1 9.957 -4.727 -5.412 1.00 0.00 C ATOM 3 C GLY A 1 8.471 -4.875 -5.174 1.00 0.00 C ATOM 4 O GLY A 1 7.809 -5.671 -5.840 1.00 0.00 O ATOM 0 H1 GLY A 1 10.659 -5.045 -7.342 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.373 -3.940 -7.244 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.931 -3.475 -6.754 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.450 -5.684 -5.238 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.371 -4.020 -4.694 1.00 0.00 H new ATOM 10 N CYS A 2 7.941 -4.104 -4.234 1.00 0.00 N ATOM 11 CA CYS A 2 6.522 -4.152 -3.913 1.00 0.00 C ATOM 12 C CYS A 2 5.847 -2.830 -4.263 1.00 0.00 C ATOM 13 O CYS A 2 4.785 -2.504 -3.738 1.00 0.00 O ATOM 14 CB CYS A 2 6.322 -4.469 -2.425 1.00 0.00 C ATOM 15 SG CYS A 2 7.667 -3.891 -1.329 1.00 0.00 S ATOM 0 H CYS A 2 8.475 -3.436 -3.679 1.00 0.00 H new ATOM 0 HA CYS A 2 6.063 -4.943 -4.506 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.385 -4.020 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.216 -5.548 -2.309 1.00 0.00 H new ATOM 20 N GLU A 3 6.456 -2.092 -5.178 1.00 0.00 N ATOM 21 CA GLU A 3 5.941 -0.798 -5.595 1.00 0.00 C ATOM 22 C GLU A 3 4.700 -0.967 -6.459 1.00 0.00 C ATOM 23 O GLU A 3 4.580 -1.938 -7.211 1.00 0.00 O ATOM 24 CB GLU A 3 7.000 -0.011 -6.380 1.00 0.00 C ATOM 25 CG GLU A 3 8.441 -0.304 -5.973 1.00 0.00 C ATOM 26 CD GLU A 3 9.038 -1.506 -6.684 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.284 -2.429 -7.053 1.00 0.00 O ATOM 28 OE2 GLU A 3 10.271 -1.563 -6.846 1.00 0.00 O ATOM 0 H GLU A 3 7.316 -2.371 -5.650 1.00 0.00 H new ATOM 0 HA GLU A 3 5.681 -0.242 -4.694 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.884 -0.231 -7.441 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.810 1.055 -6.253 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.054 0.573 -6.181 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.479 -0.472 -4.897 1.00 0.00 H new ATOM 35 N GLY A 4 3.778 -0.024 -6.341 1.00 0.00 N ATOM 36 CA GLY A 4 2.557 -0.070 -7.121 1.00 0.00 C ATOM 37 C GLY A 4 1.676 -1.245 -6.753 1.00 0.00 C ATOM 38 O GLY A 4 1.157 -1.943 -7.627 1.00 0.00 O ATOM 0 H GLY A 4 3.854 0.778 -5.715 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.001 0.856 -6.974 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.808 -0.127 -8.180 1.00 0.00 H new ATOM 42 N LYS A 5 1.538 -1.490 -5.459 1.00 0.00 N ATOM 43 CA LYS A 5 0.708 -2.578 -4.964 1.00 0.00 C ATOM 44 C LYS A 5 -0.194 -2.063 -3.861 1.00 0.00 C ATOM 45 O LYS A 5 0.008 -0.967 -3.351 1.00 0.00 O ATOM 46 CB LYS A 5 1.558 -3.737 -4.436 1.00 0.00 C ATOM 47 CG LYS A 5 2.598 -4.245 -5.425 1.00 0.00 C ATOM 48 CD LYS A 5 1.954 -4.997 -6.579 1.00 0.00 C ATOM 49 CE LYS A 5 2.897 -5.116 -7.767 1.00 0.00 C ATOM 50 NZ LYS A 5 3.142 -3.799 -8.416 1.00 0.00 N ATOM 0 H LYS A 5 1.994 -0.945 -4.727 1.00 0.00 H new ATOM 0 HA LYS A 5 0.108 -2.952 -5.793 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.064 -3.417 -3.525 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.899 -4.561 -4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.172 -3.404 -5.814 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.301 -4.900 -4.910 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.660 -5.992 -6.246 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.044 -4.482 -6.887 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.845 -5.540 -7.437 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.476 -5.808 -8.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.243 -3.931 -9.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.341 -3.164 -8.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.014 -3.380 -8.034 1.00 0.00 H new ATOM 64 N GLN A 6 -1.169 -2.861 -3.488 1.00 0.00 N ATOM 65 CA GLN A 6 -2.113 -2.478 -2.448 1.00 0.00 C ATOM 66 C GLN A 6 -1.769 -3.185 -1.144 1.00 0.00 C ATOM 67 O GLN A 6 -1.596 -4.405 -1.120 1.00 0.00 O ATOM 68 CB GLN A 6 -3.540 -2.817 -2.884 1.00 0.00 C ATOM 69 CG GLN A 6 -4.606 -2.414 -1.880 1.00 0.00 C ATOM 70 CD GLN A 6 -6.007 -2.567 -2.435 1.00 0.00 C ATOM 71 OE1 GLN A 6 -6.603 -3.640 -2.360 1.00 0.00 O ATOM 72 NE2 GLN A 6 -6.542 -1.495 -2.995 1.00 0.00 N ATOM 0 H GLN A 6 -1.334 -3.785 -3.888 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.047 -1.402 -2.286 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.745 -2.324 -3.834 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.609 -3.890 -3.061 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.505 -3.024 -0.982 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.447 -1.378 -1.581 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.013 -0.624 -3.037 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.483 -1.539 -3.385 1.00 0.00 H new ATOM 81 N CYS A 7 -1.668 -2.418 -0.070 1.00 0.00 N ATOM 82 CA CYS A 7 -1.331 -2.975 1.230 1.00 0.00 C ATOM 83 C CYS A 7 -2.482 -2.817 2.223 1.00 0.00 C ATOM 84 O CYS A 7 -3.379 -3.662 2.284 1.00 0.00 O ATOM 85 CB CYS A 7 -0.060 -2.312 1.770 1.00 0.00 C ATOM 86 SG CYS A 7 0.015 -0.511 1.486 1.00 0.00 S ATOM 0 H CYS A 7 -1.815 -1.409 -0.073 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.151 -4.043 1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.011 -2.504 2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.807 -2.779 1.304 1.00 0.00 H new ATOM 91 N GLY A 8 -2.467 -1.728 2.984 1.00 0.00 N ATOM 92 CA GLY A 8 -3.498 -1.500 3.974 1.00 0.00 C ATOM 93 C GLY A 8 -3.396 -2.491 5.114 1.00 0.00 C ATOM 94 O GLY A 8 -2.377 -3.166 5.265 1.00 0.00 O ATOM 0 H GLY A 8 -1.756 -0.998 2.931 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.413 -0.485 4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.479 -1.581 3.506 1.00 0.00 H new ATOM 98 N LEU A 9 -4.443 -2.597 5.913 1.00 0.00 N ATOM 99 CA LEU A 9 -4.445 -3.533 7.032 1.00 0.00 C ATOM 100 C LEU A 9 -5.101 -4.850 6.624 1.00 0.00 C ATOM 101 O LEU A 9 -5.828 -5.466 7.401 1.00 0.00 O ATOM 102 CB LEU A 9 -5.132 -2.953 8.294 1.00 0.00 C ATOM 103 CG LEU A 9 -6.280 -1.939 8.103 1.00 0.00 C ATOM 104 CD1 LEU A 9 -5.741 -0.563 7.745 1.00 0.00 C ATOM 105 CD2 LEU A 9 -7.290 -2.413 7.063 1.00 0.00 C ATOM 0 H LEU A 9 -5.299 -2.052 5.812 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.403 -3.716 7.295 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.521 -3.790 8.875 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.363 -2.474 8.900 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.804 -1.864 9.056 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.572 0.131 7.616 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.091 -0.207 8.545 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.173 -0.625 6.817 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.081 -1.670 6.959 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.789 -2.546 6.104 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.722 -3.362 7.381 1.00 0.00 H new ATOM 117 N PHE A 10 -4.837 -5.270 5.391 1.00 0.00 N ATOM 118 CA PHE A 10 -5.402 -6.508 4.871 1.00 0.00 C ATOM 119 C PHE A 10 -4.427 -7.218 3.930 1.00 0.00 C ATOM 120 O PHE A 10 -4.516 -8.430 3.736 1.00 0.00 O ATOM 121 CB PHE A 10 -6.740 -6.245 4.159 1.00 0.00 C ATOM 122 CG PHE A 10 -6.729 -5.075 3.209 1.00 0.00 C ATOM 123 CD1 PHE A 10 -7.014 -3.795 3.657 1.00 0.00 C ATOM 124 CD2 PHE A 10 -6.444 -5.259 1.865 1.00 0.00 C ATOM 125 CE1 PHE A 10 -7.012 -2.723 2.787 1.00 0.00 C ATOM 126 CE2 PHE A 10 -6.440 -4.189 0.991 1.00 0.00 C ATOM 127 CZ PHE A 10 -6.724 -2.920 1.452 1.00 0.00 C ATOM 0 H PHE A 10 -4.236 -4.771 4.735 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.585 -7.165 5.722 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.024 -7.141 3.607 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.510 -6.077 4.912 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.241 -3.634 4.701 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.223 -6.250 1.497 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.236 -1.731 3.151 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.214 -4.346 -0.053 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.721 -2.083 0.770 1.00 0.00 H new ATOM 137 N ARG A 11 -3.501 -6.469 3.339 1.00 0.00 N ATOM 138 CA ARG A 11 -2.522 -7.053 2.430 1.00 0.00 C ATOM 139 C ARG A 11 -1.110 -6.615 2.797 1.00 0.00 C ATOM 140 O ARG A 11 -0.868 -5.445 3.083 1.00 0.00 O ATOM 141 CB ARG A 11 -2.823 -6.658 0.982 1.00 0.00 C ATOM 142 CG ARG A 11 -4.078 -7.298 0.416 1.00 0.00 C ATOM 143 CD ARG A 11 -4.378 -6.789 -0.984 1.00 0.00 C ATOM 144 NE ARG A 11 -5.693 -7.223 -1.456 1.00 0.00 N ATOM 145 CZ ARG A 11 -6.180 -6.946 -2.666 1.00 0.00 C ATOM 146 NH1 ARG A 11 -5.452 -6.251 -3.534 1.00 0.00 N ATOM 147 NH2 ARG A 11 -7.395 -7.366 -3.009 1.00 0.00 N ATOM 0 H ARG A 11 -3.408 -5.462 3.472 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.589 -8.137 2.523 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.923 -5.574 0.925 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.973 -6.933 0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.957 -8.381 0.393 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.923 -7.086 1.071 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.332 -5.700 -0.991 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.611 -7.145 -1.671 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.273 -7.771 -0.821 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.520 -5.929 -3.275 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.826 -6.040 -4.459 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.956 -7.901 -2.346 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.766 -7.153 -3.935 1.00 0.00 H new ATOM 161 N SER A 12 -0.186 -7.558 2.797 1.00 0.00 N ATOM 162 CA SER A 12 1.200 -7.266 3.115 1.00 0.00 C ATOM 163 C SER A 12 2.068 -7.434 1.873 1.00 0.00 C ATOM 164 O SER A 12 2.352 -8.553 1.453 1.00 0.00 O ATOM 165 CB SER A 12 1.684 -8.187 4.236 1.00 0.00 C ATOM 166 OG SER A 12 0.729 -8.247 5.282 1.00 0.00 O ATOM 0 H SER A 12 -0.371 -8.537 2.579 1.00 0.00 H new ATOM 0 HA SER A 12 1.278 -6.233 3.455 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.861 -9.187 3.841 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.635 -7.825 4.626 1.00 0.00 H new ATOM 0 HG SER A 12 1.055 -8.842 5.989 1.00 0.00 H new ATOM 172 N CYS A 13 2.467 -6.320 1.275 1.00 0.00 N ATOM 173 CA CYS A 13 3.296 -6.355 0.075 1.00 0.00 C ATOM 174 C CYS A 13 4.760 -6.494 0.433 1.00 0.00 C ATOM 175 O CYS A 13 5.570 -6.996 -0.344 1.00 0.00 O ATOM 176 CB CYS A 13 3.069 -5.095 -0.753 1.00 0.00 C ATOM 177 SG CYS A 13 3.354 -3.539 0.152 1.00 0.00 S ATOM 0 H CYS A 13 2.231 -5.382 1.599 1.00 0.00 H new ATOM 0 HA CYS A 13 3.009 -7.224 -0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.727 -5.122 -1.621 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.046 -5.101 -1.128 1.00 0.00 H new ATOM 182 N GLY A 14 5.076 -6.030 1.612 1.00 0.00 N ATOM 183 CA GLY A 14 6.434 -6.098 2.107 1.00 0.00 C ATOM 184 C GLY A 14 6.787 -4.915 2.979 1.00 0.00 C ATOM 185 O GLY A 14 6.014 -3.964 3.084 1.00 0.00 O ATOM 0 H GLY A 14 4.412 -5.598 2.254 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.565 -7.018 2.676 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.124 -6.144 1.264 1.00 0.00 H new ATOM 189 N GLY A 15 7.955 -4.974 3.608 1.00 0.00 N ATOM 190 CA GLY A 15 8.391 -3.889 4.469 1.00 0.00 C ATOM 191 C GLY A 15 9.352 -2.952 3.767 1.00 0.00 C ATOM 192 O GLY A 15 9.712 -1.901 4.304 1.00 0.00 O ATOM 0 H GLY A 15 8.609 -5.754 3.538 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.522 -3.327 4.810 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.872 -4.302 5.356 1.00 0.00 H new ATOM 196 N GLY A 16 9.769 -3.337 2.565 1.00 0.00 N ATOM 197 CA GLY A 16 10.688 -2.518 1.795 1.00 0.00 C ATOM 198 C GLY A 16 9.995 -1.319 1.189 1.00 0.00 C ATOM 199 O GLY A 16 10.614 -0.287 0.950 1.00 0.00 O ATOM 0 H GLY A 16 9.486 -4.204 2.109 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.502 -2.182 2.438 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.135 -3.119 1.003 1.00 0.00 H new ATOM 203 N CYS A 17 8.703 -1.464 0.953 1.00 0.00 N ATOM 204 CA CYS A 17 7.895 -0.402 0.384 1.00 0.00 C ATOM 205 C CYS A 17 6.972 0.157 1.457 1.00 0.00 C ATOM 206 O CYS A 17 6.487 -0.577 2.319 1.00 0.00 O ATOM 207 CB CYS A 17 7.082 -0.938 -0.787 1.00 0.00 C ATOM 208 SG CYS A 17 8.039 -1.988 -1.937 1.00 0.00 S ATOM 0 H CYS A 17 8.186 -2.321 1.150 1.00 0.00 H new ATOM 0 HA CYS A 17 8.543 0.395 0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.242 -1.514 -0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.664 -0.097 -1.341 1.00 0.00 H new ATOM 213 N ARG A 18 6.755 1.454 1.412 1.00 0.00 N ATOM 214 CA ARG A 18 5.914 2.126 2.387 1.00 0.00 C ATOM 215 C ARG A 18 4.449 2.004 2.012 1.00 0.00 C ATOM 216 O ARG A 18 4.099 2.044 0.838 1.00 0.00 O ATOM 217 CB ARG A 18 6.306 3.600 2.495 1.00 0.00 C ATOM 218 CG ARG A 18 6.460 4.098 3.923 1.00 0.00 C ATOM 219 CD ARG A 18 7.380 3.201 4.745 1.00 0.00 C ATOM 220 NE ARG A 18 8.537 2.734 3.980 1.00 0.00 N ATOM 221 CZ ARG A 18 9.121 1.546 4.148 1.00 0.00 C ATOM 222 NH1 ARG A 18 8.681 0.699 5.072 1.00 0.00 N ATOM 223 NH2 ARG A 18 10.141 1.207 3.379 1.00 0.00 N ATOM 0 H ARG A 18 7.152 2.072 0.704 1.00 0.00 H new ATOM 0 HA ARG A 18 6.063 1.646 3.354 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.245 3.755 1.964 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.551 4.204 1.990 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.858 5.113 3.912 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.480 4.145 4.398 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.725 3.747 5.623 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.816 2.341 5.106 1.00 0.00 H new ATOM 0 HE ARG A 18 8.923 3.358 3.271 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.889 0.954 5.662 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.135 -0.206 5.191 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.476 1.852 2.663 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.593 0.301 3.501 1.00 0.00 H new ATOM 237 N CYS A 19 3.601 1.850 3.012 1.00 0.00 N ATOM 238 CA CYS A 19 2.176 1.744 2.778 1.00 0.00 C ATOM 239 C CYS A 19 1.543 3.122 2.898 1.00 0.00 C ATOM 240 O CYS A 19 1.205 3.568 3.994 1.00 0.00 O ATOM 241 CB CYS A 19 1.535 0.772 3.771 1.00 0.00 C ATOM 242 SG CYS A 19 -0.169 0.291 3.342 1.00 0.00 S ATOM 0 H CYS A 19 3.876 1.796 3.993 1.00 0.00 H new ATOM 0 HA CYS A 19 2.008 1.356 1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.150 -0.126 3.834 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.535 1.228 4.761 1.00 0.00 H new ATOM 247 N TRP A 20 1.412 3.800 1.770 1.00 0.00 N ATOM 248 CA TRP A 20 0.832 5.130 1.742 1.00 0.00 C ATOM 249 C TRP A 20 -0.681 5.037 1.594 1.00 0.00 C ATOM 250 O TRP A 20 -1.182 4.477 0.619 1.00 0.00 O ATOM 251 CB TRP A 20 1.447 5.951 0.604 1.00 0.00 C ATOM 252 CG TRP A 20 2.821 6.467 0.927 1.00 0.00 C ATOM 253 CD1 TRP A 20 4.021 5.958 0.505 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.135 7.595 1.753 1.00 0.00 C ATOM 255 NE1 TRP A 20 5.054 6.704 1.018 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.537 7.713 1.786 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.365 8.519 2.466 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.183 8.717 2.504 1.00 0.00 C ATOM 259 CZ3 TRP A 20 3.007 9.514 3.179 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.405 9.606 3.192 1.00 0.00 C ATOM 0 H TRP A 20 1.702 3.448 0.858 1.00 0.00 H new ATOM 0 HA TRP A 20 1.052 5.636 2.682 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.498 5.335 -0.294 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.793 6.793 0.376 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.138 5.097 -0.137 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.046 6.534 0.853 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.287 8.456 2.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.260 8.790 2.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.422 10.232 3.735 1.00 0.00 H new ATOM 0 HH2 TRP A 20 4.878 10.396 3.757 1.00 0.00 H new ATOM 271 N PRO A 21 -1.426 5.569 2.576 1.00 0.00 N ATOM 272 CA PRO A 21 -2.893 5.532 2.575 1.00 0.00 C ATOM 273 C PRO A 21 -3.501 6.213 1.354 1.00 0.00 C ATOM 274 O PRO A 21 -2.950 7.177 0.821 1.00 0.00 O ATOM 275 CB PRO A 21 -3.284 6.285 3.849 1.00 0.00 C ATOM 276 CG PRO A 21 -2.064 6.269 4.705 1.00 0.00 C ATOM 277 CD PRO A 21 -0.895 6.259 3.761 1.00 0.00 C ATOM 0 HA PRO A 21 -3.261 4.506 2.541 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.593 7.306 3.624 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.123 5.801 4.350 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.033 7.143 5.356 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.052 5.391 5.350 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.561 7.269 3.523 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.040 5.732 4.184 1.00 0.00 H new ATOM 285 N THR A 22 -4.640 5.700 0.923 1.00 0.00 N ATOM 286 CA THR A 22 -5.333 6.243 -0.232 1.00 0.00 C ATOM 287 C THR A 22 -6.589 6.994 0.198 1.00 0.00 C ATOM 288 O THR A 22 -6.665 7.502 1.315 1.00 0.00 O ATOM 289 CB THR A 22 -5.714 5.131 -1.227 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.491 4.125 -0.567 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.475 4.497 -1.841 1.00 0.00 C ATOM 0 H THR A 22 -5.106 4.904 1.358 1.00 0.00 H new ATOM 0 HA THR A 22 -4.652 6.935 -0.727 1.00 0.00 H new ATOM 0 HB THR A 22 -6.304 5.582 -2.025 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.055 3.875 0.274 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.774 3.715 -2.539 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.902 5.258 -2.371 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.860 4.063 -1.053 1.00 0.00 H new ATOM 299 N VAL A 23 -7.579 7.048 -0.687 1.00 0.00 N ATOM 300 CA VAL A 23 -8.825 7.743 -0.398 1.00 0.00 C ATOM 301 C VAL A 23 -9.729 6.897 0.494 1.00 0.00 C ATOM 302 O VAL A 23 -10.564 7.420 1.230 1.00 0.00 O ATOM 303 CB VAL A 23 -9.581 8.107 -1.697 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.709 9.089 -1.414 1.00 0.00 C ATOM 305 CG2 VAL A 23 -8.624 8.677 -2.734 1.00 0.00 C ATOM 0 H VAL A 23 -7.541 6.618 -1.611 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.565 8.663 0.126 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.020 7.193 -2.098 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.225 9.329 -2.344 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.414 8.641 -0.713 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.297 10.001 -0.982 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.176 8.927 -3.640 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.151 9.576 -2.338 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.858 7.937 -2.968 1.00 0.00 H new ATOM 315 N THR A 24 -9.556 5.589 0.429 1.00 0.00 N ATOM 316 CA THR A 24 -10.359 4.684 1.228 1.00 0.00 C ATOM 317 C THR A 24 -9.695 4.422 2.578 1.00 0.00 C ATOM 318 O THR A 24 -8.554 3.960 2.634 1.00 0.00 O ATOM 319 CB THR A 24 -10.576 3.353 0.488 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.616 3.593 -0.926 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.872 2.690 0.930 1.00 0.00 C ATOM 0 H THR A 24 -8.867 5.131 -0.168 1.00 0.00 H new ATOM 0 HA THR A 24 -11.327 5.155 1.397 1.00 0.00 H new ATOM 0 HB THR A 24 -9.749 2.685 0.728 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.753 2.745 -1.398 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.002 1.751 0.392 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.833 2.492 2.001 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.711 3.351 0.714 1.00 0.00 H new ATOM 329 N PRO A 25 -10.394 4.737 3.681 1.00 0.00 N ATOM 330 CA PRO A 25 -9.878 4.535 5.039 1.00 0.00 C ATOM 331 C PRO A 25 -9.505 3.079 5.302 1.00 0.00 C ATOM 332 O PRO A 25 -10.371 2.218 5.452 1.00 0.00 O ATOM 333 CB PRO A 25 -11.039 4.969 5.948 1.00 0.00 C ATOM 334 CG PRO A 25 -12.243 4.988 5.068 1.00 0.00 C ATOM 335 CD PRO A 25 -11.745 5.318 3.692 1.00 0.00 C ATOM 0 HA PRO A 25 -8.963 5.102 5.211 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.169 4.274 6.778 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.853 5.952 6.381 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.749 4.023 5.079 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.965 5.730 5.410 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.378 4.883 2.919 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.723 6.394 3.518 1.00 0.00 H new ATOM 343 N GLY A 26 -8.207 2.813 5.342 1.00 0.00 N ATOM 344 CA GLY A 26 -7.730 1.466 5.575 1.00 0.00 C ATOM 345 C GLY A 26 -7.018 0.911 4.361 1.00 0.00 C ATOM 346 O GLY A 26 -6.273 -0.065 4.454 1.00 0.00 O ATOM 0 H GLY A 26 -7.473 3.510 5.217 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.052 1.462 6.429 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.570 0.821 5.832 1.00 0.00 H new ATOM 350 N VAL A 27 -7.245 1.548 3.224 1.00 0.00 N ATOM 351 CA VAL A 27 -6.634 1.138 1.971 1.00 0.00 C ATOM 352 C VAL A 27 -5.407 1.992 1.680 1.00 0.00 C ATOM 353 O VAL A 27 -5.440 3.214 1.835 1.00 0.00 O ATOM 354 CB VAL A 27 -7.636 1.262 0.802 1.00 0.00 C ATOM 355 CG1 VAL A 27 -6.982 0.923 -0.528 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.850 0.379 1.043 1.00 0.00 C ATOM 0 H VAL A 27 -7.856 2.361 3.144 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.336 0.094 2.068 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.965 2.300 0.754 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.715 1.020 -1.329 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.152 1.606 -0.710 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.609 -0.101 -0.500 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.545 0.480 0.209 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.533 -0.660 1.128 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.344 0.684 1.966 1.00 0.00 H new ATOM 366 N GLY A 28 -4.329 1.352 1.258 1.00 0.00 N ATOM 367 CA GLY A 28 -3.116 2.063 0.956 1.00 0.00 C ATOM 368 C GLY A 28 -2.340 1.386 -0.148 1.00 0.00 C ATOM 369 O GLY A 28 -2.638 0.245 -0.514 1.00 0.00 O ATOM 0 H GLY A 28 -4.277 0.343 1.120 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.355 3.085 0.661 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.497 2.127 1.851 1.00 0.00 H new ATOM 373 N ILE A 29 -1.351 2.081 -0.670 1.00 0.00 N ATOM 374 CA ILE A 29 -0.522 1.556 -1.741 1.00 0.00 C ATOM 375 C ILE A 29 0.946 1.607 -1.357 1.00 0.00 C ATOM 376 O ILE A 29 1.409 2.551 -0.719 1.00 0.00 O ATOM 377 CB ILE A 29 -0.748 2.310 -3.074 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.391 2.051 -4.069 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.910 3.804 -2.832 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.111 2.566 -5.465 1.00 0.00 C ATOM 0 H ILE A 29 -1.098 3.022 -0.367 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.817 0.518 -1.893 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.669 1.926 -3.512 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.301 2.519 -3.695 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.581 0.979 -4.119 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.068 4.312 -3.784 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.768 3.976 -2.182 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.011 4.195 -2.357 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.961 2.346 -6.111 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.781 2.079 -5.860 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.049 3.644 -5.430 1.00 0.00 H new ATOM 392 N CYS A 30 1.655 0.570 -1.744 1.00 0.00 N ATOM 393 CA CYS A 30 3.077 0.463 -1.462 1.00 0.00 C ATOM 394 C CYS A 30 3.871 1.287 -2.466 1.00 0.00 C ATOM 395 O CYS A 30 3.674 1.177 -3.680 1.00 0.00 O ATOM 396 CB CYS A 30 3.522 -0.995 -1.504 1.00 0.00 C ATOM 397 SG CYS A 30 2.272 -2.175 -0.895 1.00 0.00 S ATOM 0 H CYS A 30 1.269 -0.221 -2.260 1.00 0.00 H new ATOM 0 HA CYS A 30 3.264 0.851 -0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.781 -1.255 -2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.429 -1.104 -0.909 1.00 0.00 H new ATOM 402 N SER A 31 4.761 2.111 -1.947 1.00 0.00 N ATOM 403 CA SER A 31 5.587 2.973 -2.769 1.00 0.00 C ATOM 404 C SER A 31 6.879 2.259 -3.160 1.00 0.00 C ATOM 405 O SER A 31 7.002 1.055 -2.967 1.00 0.00 O ATOM 406 CB SER A 31 5.881 4.255 -1.989 1.00 0.00 C ATOM 407 OG SER A 31 6.056 3.973 -0.612 1.00 0.00 O ATOM 0 H SER A 31 4.931 2.201 -0.945 1.00 0.00 H new ATOM 0 HA SER A 31 5.061 3.224 -3.690 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.778 4.730 -2.385 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.062 4.962 -2.119 1.00 0.00 H new ATOM 0 HG SER A 31 7.011 3.990 -0.393 1.00 0.00 H new ATOM 413 N SER A 32 7.826 2.991 -3.731 1.00 0.00 N ATOM 414 CA SER A 32 9.102 2.411 -4.128 1.00 0.00 C ATOM 415 C SER A 32 9.895 1.969 -2.902 1.00 0.00 C ATOM 416 O SER A 32 10.584 0.949 -2.914 1.00 0.00 O ATOM 417 CB SER A 32 9.900 3.437 -4.923 1.00 0.00 C ATOM 418 OG SER A 32 9.109 3.992 -5.963 1.00 0.00 O ATOM 0 H SER A 32 7.735 3.987 -3.930 1.00 0.00 H new ATOM 0 HA SER A 32 8.914 1.535 -4.749 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.245 4.230 -4.259 1.00 0.00 H new ATOM 0 HB3 SER A 32 10.787 2.966 -5.346 1.00 0.00 H new ATOM 0 HG SER A 32 9.638 4.650 -6.461 1.00 0.00 H new ATOM 424 N SER A 33 9.784 2.758 -1.851 1.00 0.00 N ATOM 425 CA SER A 33 10.460 2.500 -0.597 1.00 0.00 C ATOM 426 C SER A 33 9.621 3.084 0.529 1.00 0.00 C ATOM 427 O SER A 33 8.447 3.423 0.256 1.00 0.00 O ATOM 428 CB SER A 33 11.862 3.118 -0.608 1.00 0.00 C ATOM 429 OG SER A 33 12.585 2.712 -1.760 1.00 0.00 O ATOM 430 OXT SER A 33 10.122 3.203 1.665 1.00 0.00 O ATOM 0 H SER A 33 9.216 3.605 -1.845 1.00 0.00 H new ATOM 0 HA SER A 33 10.575 1.426 -0.449 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.785 4.205 -0.586 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.403 2.819 0.290 1.00 0.00 H new ATOM 0 HG SER A 33 13.476 3.119 -1.747 1.00 0.00 H new TER 436 SER A 33