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 Set 1.1: A 31 SER OG : rot 180:sc= 0.17 USER MOD Set 1.2: A 32 SER OG : rot -65:sc= 1.35 USER MOD Single : A 1 GLY N :NH3+ 153:sc= 0.653 (180deg=0.587) USER MOD Single : A 5 LYS NZ :NH3+ -170:sc= -0.167! (180deg=-0.954!) USER MOD Single : A 6 GLN : amide:sc=-0.00566 X(o=-0.0057,f=0.34) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -56:sc= 0.694 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -55:sc= 0.00471 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.930 -2.044 -7.576 1.00 0.00 N ATOM 2 CA GLY A 1 10.152 -3.241 -6.727 1.00 0.00 C ATOM 3 C GLY A 1 8.906 -3.642 -5.957 1.00 0.00 C ATOM 4 O GLY A 1 8.104 -4.446 -6.437 1.00 0.00 O ATOM 0 H1 GLY A 1 10.831 -1.542 -7.711 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.556 -2.339 -8.501 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.247 -1.411 -7.112 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.473 -4.073 -7.353 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.961 -3.040 -6.025 1.00 0.00 H new ATOM 10 N CYS A 2 8.724 -3.063 -4.777 1.00 0.00 N ATOM 11 CA CYS A 2 7.574 -3.388 -3.944 1.00 0.00 C ATOM 12 C CYS A 2 6.364 -2.536 -4.313 1.00 0.00 C ATOM 13 O CYS A 2 5.227 -2.911 -4.026 1.00 0.00 O ATOM 14 CB CYS A 2 7.907 -3.212 -2.463 1.00 0.00 C ATOM 15 SG CYS A 2 6.794 -4.137 -1.357 1.00 0.00 S ATOM 0 H CYS A 2 9.355 -2.369 -4.377 1.00 0.00 H new ATOM 0 HA CYS A 2 7.325 -4.433 -4.125 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.933 -3.536 -2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.860 -2.153 -2.211 1.00 0.00 H new ATOM 20 N GLU A 3 6.603 -1.408 -4.967 1.00 0.00 N ATOM 21 CA GLU A 3 5.517 -0.525 -5.370 1.00 0.00 C ATOM 22 C GLU A 3 4.607 -1.202 -6.388 1.00 0.00 C ATOM 23 O GLU A 3 4.956 -2.239 -6.965 1.00 0.00 O ATOM 24 CB GLU A 3 6.046 0.802 -5.936 1.00 0.00 C ATOM 25 CG GLU A 3 7.191 0.655 -6.923 1.00 0.00 C ATOM 26 CD GLU A 3 8.545 0.619 -6.248 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.957 -0.475 -5.809 1.00 0.00 O ATOM 28 OE2 GLU A 3 9.200 1.666 -6.166 1.00 0.00 O ATOM 0 H GLU A 3 7.534 -1.084 -5.229 1.00 0.00 H new ATOM 0 HA GLU A 3 4.936 -0.305 -4.474 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.226 1.326 -6.426 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.375 1.430 -5.108 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.053 -0.260 -7.499 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.164 1.484 -7.630 1.00 0.00 H new ATOM 35 N GLY A 4 3.436 -0.618 -6.587 1.00 0.00 N ATOM 36 CA GLY A 4 2.478 -1.163 -7.529 1.00 0.00 C ATOM 37 C GLY A 4 1.594 -2.223 -6.903 1.00 0.00 C ATOM 38 O GLY A 4 0.939 -2.989 -7.606 1.00 0.00 O ATOM 0 H GLY A 4 3.129 0.230 -6.110 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.855 -0.357 -7.918 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.010 -1.592 -8.378 1.00 0.00 H new ATOM 42 N LYS A 5 1.586 -2.274 -5.577 1.00 0.00 N ATOM 43 CA LYS A 5 0.778 -3.246 -4.850 1.00 0.00 C ATOM 44 C LYS A 5 -0.002 -2.542 -3.753 1.00 0.00 C ATOM 45 O LYS A 5 0.276 -1.389 -3.430 1.00 0.00 O ATOM 46 CB LYS A 5 1.659 -4.346 -4.251 1.00 0.00 C ATOM 47 CG LYS A 5 2.719 -4.865 -5.209 1.00 0.00 C ATOM 48 CD LYS A 5 3.511 -6.017 -4.612 1.00 0.00 C ATOM 49 CE LYS A 5 4.990 -5.926 -4.964 1.00 0.00 C ATOM 50 NZ LYS A 5 5.238 -5.074 -6.164 1.00 0.00 N ATOM 0 H LYS A 5 2.132 -1.652 -4.981 1.00 0.00 H new ATOM 0 HA LYS A 5 0.081 -3.712 -5.546 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.147 -3.962 -3.355 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.026 -5.176 -3.938 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.243 -5.193 -6.133 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.399 -4.055 -5.471 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.394 -6.016 -3.528 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.108 -6.962 -4.975 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.539 -5.520 -4.114 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.380 -6.928 -5.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.228 -5.178 -6.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.609 -5.371 -6.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.050 -4.079 -5.928 1.00 0.00 H new ATOM 64 N GLN A 6 -0.965 -3.243 -3.179 1.00 0.00 N ATOM 65 CA GLN A 6 -1.802 -2.676 -2.131 1.00 0.00 C ATOM 66 C GLN A 6 -1.294 -3.059 -0.745 1.00 0.00 C ATOM 67 O GLN A 6 -0.713 -4.128 -0.553 1.00 0.00 O ATOM 68 CB GLN A 6 -3.246 -3.153 -2.299 1.00 0.00 C ATOM 69 CG GLN A 6 -4.276 -2.045 -2.157 1.00 0.00 C ATOM 70 CD GLN A 6 -4.327 -1.135 -3.368 1.00 0.00 C ATOM 71 OE1 GLN A 6 -3.629 -0.128 -3.438 1.00 0.00 O ATOM 72 NE2 GLN A 6 -5.158 -1.488 -4.336 1.00 0.00 N ATOM 0 H GLN A 6 -1.188 -4.208 -3.421 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.761 -1.591 -2.221 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.355 -3.615 -3.280 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.452 -3.926 -1.559 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.260 -2.487 -1.998 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.046 -1.452 -1.272 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.722 -2.333 -4.241 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.234 -0.915 -5.177 1.00 0.00 H new ATOM 81 N CYS A 7 -1.515 -2.174 0.214 1.00 0.00 N ATOM 82 CA CYS A 7 -1.109 -2.407 1.589 1.00 0.00 C ATOM 83 C CYS A 7 -2.285 -2.132 2.526 1.00 0.00 C ATOM 84 O CYS A 7 -3.441 -2.159 2.098 1.00 0.00 O ATOM 85 CB CYS A 7 0.096 -1.533 1.955 1.00 0.00 C ATOM 86 SG CYS A 7 -0.210 0.260 1.858 1.00 0.00 S ATOM 0 H CYS A 7 -1.979 -1.278 0.061 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.808 -3.449 1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.413 -1.780 2.968 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.924 -1.783 1.292 1.00 0.00 H new ATOM 91 N GLY A 8 -1.995 -1.862 3.795 1.00 0.00 N ATOM 92 CA GLY A 8 -3.049 -1.604 4.756 1.00 0.00 C ATOM 93 C GLY A 8 -3.829 -2.860 5.075 1.00 0.00 C ATOM 94 O GLY A 8 -3.330 -3.745 5.775 1.00 0.00 O ATOM 0 H GLY A 8 -1.049 -1.818 4.174 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.617 -1.201 5.672 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.725 -0.845 4.361 1.00 0.00 H new ATOM 98 N LEU A 9 -5.047 -2.941 4.562 1.00 0.00 N ATOM 99 CA LEU A 9 -5.890 -4.108 4.774 1.00 0.00 C ATOM 100 C LEU A 9 -5.403 -5.257 3.899 1.00 0.00 C ATOM 101 O LEU A 9 -4.868 -6.249 4.393 1.00 0.00 O ATOM 102 CB LEU A 9 -7.352 -3.785 4.455 1.00 0.00 C ATOM 103 CG LEU A 9 -7.996 -2.719 5.345 1.00 0.00 C ATOM 104 CD1 LEU A 9 -9.399 -2.396 4.855 1.00 0.00 C ATOM 105 CD2 LEU A 9 -8.030 -3.183 6.794 1.00 0.00 C ATOM 0 H LEU A 9 -5.475 -2.210 3.994 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.827 -4.401 5.822 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.416 -3.456 3.418 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.935 -4.702 4.535 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.394 -1.812 5.289 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.843 -1.636 5.498 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.350 -2.022 3.832 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.011 -3.298 4.883 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.491 -2.413 7.412 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.610 -4.103 6.868 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.013 -3.366 7.141 1.00 0.00 H new ATOM 117 N PHE A 10 -5.562 -5.094 2.591 1.00 0.00 N ATOM 118 CA PHE A 10 -5.138 -6.105 1.629 1.00 0.00 C ATOM 119 C PHE A 10 -3.651 -5.942 1.338 1.00 0.00 C ATOM 120 O PHE A 10 -3.250 -5.619 0.221 1.00 0.00 O ATOM 121 CB PHE A 10 -5.946 -5.999 0.328 1.00 0.00 C ATOM 122 CG PHE A 10 -7.036 -4.963 0.363 1.00 0.00 C ATOM 123 CD1 PHE A 10 -8.312 -5.294 0.792 1.00 0.00 C ATOM 124 CD2 PHE A 10 -6.783 -3.660 -0.034 1.00 0.00 C ATOM 125 CE1 PHE A 10 -9.314 -4.344 0.825 1.00 0.00 C ATOM 126 CE2 PHE A 10 -7.782 -2.707 -0.004 1.00 0.00 C ATOM 127 CZ PHE A 10 -9.048 -3.048 0.427 1.00 0.00 C ATOM 0 H PHE A 10 -5.984 -4.266 2.170 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.318 -7.090 2.059 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.266 -5.767 -0.491 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.390 -6.970 0.109 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -8.525 -6.306 1.104 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.794 -3.387 -0.371 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -10.304 -4.614 1.161 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.573 -1.695 -0.318 1.00 0.00 H new ATOM 0 HZ PHE A 10 -9.829 -2.303 0.453 1.00 0.00 H new ATOM 137 N ARG A 11 -2.843 -6.163 2.363 1.00 0.00 N ATOM 138 CA ARG A 11 -1.399 -6.027 2.253 1.00 0.00 C ATOM 139 C ARG A 11 -0.791 -7.124 1.386 1.00 0.00 C ATOM 140 O ARG A 11 -0.736 -8.289 1.775 1.00 0.00 O ATOM 141 CB ARG A 11 -0.761 -6.035 3.647 1.00 0.00 C ATOM 142 CG ARG A 11 -1.226 -7.186 4.530 1.00 0.00 C ATOM 143 CD ARG A 11 -0.824 -6.973 5.980 1.00 0.00 C ATOM 144 NE ARG A 11 -1.504 -5.820 6.570 1.00 0.00 N ATOM 145 CZ ARG A 11 -1.162 -5.263 7.730 1.00 0.00 C ATOM 146 NH1 ARG A 11 -0.139 -5.744 8.430 1.00 0.00 N ATOM 147 NH2 ARG A 11 -1.846 -4.220 8.184 1.00 0.00 N ATOM 0 H ARG A 11 -3.167 -6.440 3.290 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.192 -5.073 1.768 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.323 -6.086 3.540 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.988 -5.093 4.145 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.310 -7.283 4.462 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.799 -8.121 4.166 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.059 -7.867 6.557 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.255 -6.829 6.040 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.290 -5.417 6.060 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.388 -6.544 8.079 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.119 -5.313 9.318 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.629 -3.850 7.645 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.589 -3.789 9.072 1.00 0.00 H new ATOM 161 N SER A 12 -0.346 -6.739 0.203 1.00 0.00 N ATOM 162 CA SER A 12 0.279 -7.668 -0.725 1.00 0.00 C ATOM 163 C SER A 12 1.778 -7.390 -0.786 1.00 0.00 C ATOM 164 O SER A 12 2.453 -7.715 -1.765 1.00 0.00 O ATOM 165 CB SER A 12 -0.350 -7.519 -2.111 1.00 0.00 C ATOM 166 OG SER A 12 -1.713 -7.139 -2.011 1.00 0.00 O ATOM 0 H SER A 12 -0.406 -5.781 -0.141 1.00 0.00 H new ATOM 0 HA SER A 12 0.122 -8.691 -0.382 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.199 -6.772 -2.685 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.270 -8.461 -2.654 1.00 0.00 H new ATOM 0 HG SER A 12 -2.094 -7.048 -2.909 1.00 0.00 H new ATOM 172 N CYS A 13 2.282 -6.780 0.278 1.00 0.00 N ATOM 173 CA CYS A 13 3.687 -6.420 0.371 1.00 0.00 C ATOM 174 C CYS A 13 4.251 -6.821 1.729 1.00 0.00 C ATOM 175 O CYS A 13 3.501 -7.171 2.642 1.00 0.00 O ATOM 176 CB CYS A 13 3.844 -4.912 0.167 1.00 0.00 C ATOM 177 SG CYS A 13 2.660 -4.207 -1.026 1.00 0.00 S ATOM 0 H CYS A 13 1.730 -6.523 1.096 1.00 0.00 H new ATOM 0 HA CYS A 13 4.239 -6.951 -0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.722 -4.410 1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.858 -4.704 -0.175 1.00 0.00 H new ATOM 182 N GLY A 14 5.571 -6.756 1.860 1.00 0.00 N ATOM 183 CA GLY A 14 6.210 -7.118 3.107 1.00 0.00 C ATOM 184 C GLY A 14 6.564 -5.906 3.944 1.00 0.00 C ATOM 185 O GLY A 14 6.208 -4.779 3.599 1.00 0.00 O ATOM 0 H GLY A 14 6.209 -6.458 1.122 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.547 -7.769 3.677 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.115 -7.689 2.897 1.00 0.00 H new ATOM 189 N GLY A 15 7.282 -6.135 5.037 1.00 0.00 N ATOM 190 CA GLY A 15 7.674 -5.048 5.914 1.00 0.00 C ATOM 191 C GLY A 15 8.921 -4.336 5.435 1.00 0.00 C ATOM 192 O GLY A 15 9.941 -4.322 6.120 1.00 0.00 O ATOM 0 H GLY A 15 7.601 -7.058 5.332 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.856 -4.331 5.987 1.00 0.00 H new ATOM 0 HA3 GLY A 15 7.846 -5.439 6.917 1.00 0.00 H new ATOM 196 N GLY A 16 8.836 -3.761 4.246 1.00 0.00 N ATOM 197 CA GLY A 16 9.955 -3.040 3.673 1.00 0.00 C ATOM 198 C GLY A 16 9.514 -2.201 2.497 1.00 0.00 C ATOM 199 O GLY A 16 10.270 -1.983 1.555 1.00 0.00 O ATOM 0 H GLY A 16 8.001 -3.781 3.660 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.407 -2.400 4.431 1.00 0.00 H new ATOM 0 HA3 GLY A 16 10.722 -3.746 3.353 1.00 0.00 H new ATOM 203 N CYS A 17 8.272 -1.745 2.561 1.00 0.00 N ATOM 204 CA CYS A 17 7.685 -0.935 1.507 1.00 0.00 C ATOM 205 C CYS A 17 6.845 0.166 2.140 1.00 0.00 C ATOM 206 O CYS A 17 6.281 -0.022 3.220 1.00 0.00 O ATOM 207 CB CYS A 17 6.811 -1.808 0.602 1.00 0.00 C ATOM 208 SG CYS A 17 7.349 -3.550 0.502 1.00 0.00 S ATOM 0 H CYS A 17 7.644 -1.926 3.344 1.00 0.00 H new ATOM 0 HA CYS A 17 8.475 -0.490 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.784 -1.776 0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.806 -1.382 -0.401 1.00 0.00 H new ATOM 213 N ARG A 18 6.752 1.304 1.473 1.00 0.00 N ATOM 214 CA ARG A 18 6.000 2.428 2.003 1.00 0.00 C ATOM 215 C ARG A 18 4.514 2.253 1.751 1.00 0.00 C ATOM 216 O ARG A 18 4.089 2.105 0.611 1.00 0.00 O ATOM 217 CB ARG A 18 6.481 3.737 1.381 1.00 0.00 C ATOM 218 CG ARG A 18 6.682 4.853 2.393 1.00 0.00 C ATOM 219 CD ARG A 18 7.606 4.416 3.518 1.00 0.00 C ATOM 220 NE ARG A 18 8.298 5.543 4.137 1.00 0.00 N ATOM 221 CZ ARG A 18 9.606 5.553 4.394 1.00 0.00 C ATOM 222 NH1 ARG A 18 10.361 4.510 4.067 1.00 0.00 N ATOM 223 NH2 ARG A 18 10.161 6.616 4.972 1.00 0.00 N ATOM 0 H ARG A 18 7.187 1.474 0.566 1.00 0.00 H new ATOM 0 HA ARG A 18 6.168 2.465 3.079 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.421 3.558 0.859 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.758 4.062 0.633 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.100 5.728 1.895 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.718 5.151 2.806 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.027 3.887 4.276 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.341 3.711 3.129 1.00 0.00 H new ATOM 0 HE ARG A 18 7.751 6.367 4.386 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.940 3.697 3.617 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.361 4.522 4.266 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.586 7.422 5.218 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.162 6.625 5.169 1.00 0.00 H new ATOM 237 N CYS A 19 3.739 2.253 2.819 1.00 0.00 N ATOM 238 CA CYS A 19 2.298 2.116 2.714 1.00 0.00 C ATOM 239 C CYS A 19 1.668 3.498 2.626 1.00 0.00 C ATOM 240 O CYS A 19 1.489 4.172 3.641 1.00 0.00 O ATOM 241 CB CYS A 19 1.744 1.349 3.919 1.00 0.00 C ATOM 242 SG CYS A 19 -0.017 0.891 3.779 1.00 0.00 S ATOM 0 H CYS A 19 4.085 2.347 3.774 1.00 0.00 H new ATOM 0 HA CYS A 19 2.054 1.552 1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.332 0.442 4.058 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.878 1.957 4.814 1.00 0.00 H new ATOM 247 N TRP A 20 1.375 3.929 1.409 1.00 0.00 N ATOM 248 CA TRP A 20 0.772 5.231 1.182 1.00 0.00 C ATOM 249 C TRP A 20 -0.747 5.113 1.180 1.00 0.00 C ATOM 250 O TRP A 20 -1.329 4.539 0.259 1.00 0.00 O ATOM 251 CB TRP A 20 1.263 5.822 -0.142 1.00 0.00 C ATOM 252 CG TRP A 20 2.712 6.211 -0.126 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.747 5.557 -0.732 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.287 7.346 0.531 1.00 0.00 C ATOM 255 NE1 TRP A 20 4.927 6.221 -0.498 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.671 7.319 0.277 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.765 8.383 1.310 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.538 8.290 0.772 1.00 0.00 C ATOM 259 CZ3 TRP A 20 3.627 9.345 1.801 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.999 9.293 1.531 1.00 0.00 C ATOM 0 H TRP A 20 1.547 3.392 0.559 1.00 0.00 H new ATOM 0 HA TRP A 20 1.069 5.900 1.990 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.099 5.095 -0.937 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.663 6.699 -0.383 1.00 0.00 H new ATOM 0 HD1 TRP A 20 3.652 4.650 -1.311 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.844 5.941 -0.845 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.708 8.431 1.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.597 8.253 0.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.235 10.151 2.404 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.646 10.060 1.930 1.00 0.00 H new ATOM 271 N PRO A 21 -1.406 5.647 2.220 1.00 0.00 N ATOM 272 CA PRO A 21 -2.864 5.591 2.352 1.00 0.00 C ATOM 273 C PRO A 21 -3.584 6.340 1.237 1.00 0.00 C ATOM 274 O PRO A 21 -3.086 7.340 0.717 1.00 0.00 O ATOM 275 CB PRO A 21 -3.141 6.257 3.705 1.00 0.00 C ATOM 276 CG PRO A 21 -1.830 6.264 4.415 1.00 0.00 C ATOM 277 CD PRO A 21 -0.786 6.363 3.343 1.00 0.00 C ATOM 0 HA PRO A 21 -3.228 4.566 2.287 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.523 7.269 3.574 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -3.891 5.704 4.270 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.763 7.105 5.105 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.700 5.357 5.005 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.564 7.399 3.089 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.153 5.901 3.649 1.00 0.00 H new ATOM 285 N THR A 22 -4.755 5.846 0.876 1.00 0.00 N ATOM 286 CA THR A 22 -5.550 6.458 -0.173 1.00 0.00 C ATOM 287 C THR A 22 -6.743 7.198 0.424 1.00 0.00 C ATOM 288 O THR A 22 -6.706 7.621 1.578 1.00 0.00 O ATOM 289 CB THR A 22 -6.049 5.403 -1.178 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.834 4.416 -0.501 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.882 4.729 -1.887 1.00 0.00 C ATOM 0 H THR A 22 -5.178 5.018 1.296 1.00 0.00 H new ATOM 0 HA THR A 22 -4.912 7.168 -0.700 1.00 0.00 H new ATOM 0 HB THR A 22 -6.662 5.909 -1.924 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.310 4.026 0.229 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.262 3.989 -2.591 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.302 5.478 -2.426 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.245 4.237 -1.152 1.00 0.00 H new ATOM 299 N VAL A 23 -7.807 7.335 -0.358 1.00 0.00 N ATOM 300 CA VAL A 23 -9.002 8.031 0.098 1.00 0.00 C ATOM 301 C VAL A 23 -9.864 7.122 0.972 1.00 0.00 C ATOM 302 O VAL A 23 -10.690 7.590 1.755 1.00 0.00 O ATOM 303 CB VAL A 23 -9.840 8.547 -1.093 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.861 9.579 -0.634 1.00 0.00 C ATOM 305 CG2 VAL A 23 -8.940 9.131 -2.173 1.00 0.00 C ATOM 0 H VAL A 23 -7.866 6.973 -1.310 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.671 8.885 0.689 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.379 7.699 -1.516 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.438 9.926 -1.491 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.532 9.127 0.096 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.345 10.424 -0.178 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.551 9.488 -3.002 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.368 9.962 -1.760 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.256 8.362 -2.532 1.00 0.00 H new ATOM 315 N THR A 24 -9.664 5.822 0.841 1.00 0.00 N ATOM 316 CA THR A 24 -10.428 4.862 1.615 1.00 0.00 C ATOM 317 C THR A 24 -9.637 4.396 2.836 1.00 0.00 C ATOM 318 O THR A 24 -8.520 3.892 2.704 1.00 0.00 O ATOM 319 CB THR A 24 -10.812 3.650 0.750 1.00 0.00 C ATOM 320 OG1 THR A 24 -11.082 4.086 -0.589 1.00 0.00 O ATOM 321 CG2 THR A 24 -12.038 2.944 1.313 1.00 0.00 C ATOM 0 H THR A 24 -8.980 5.409 0.207 1.00 0.00 H new ATOM 0 HA THR A 24 -11.338 5.356 1.955 1.00 0.00 H new ATOM 0 HB THR A 24 -9.979 2.946 0.752 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.325 3.314 -1.142 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.288 2.091 0.682 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.826 2.598 2.325 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.879 3.637 1.335 1.00 0.00 H new ATOM 329 N PRO A 25 -10.200 4.584 4.042 1.00 0.00 N ATOM 330 CA PRO A 25 -9.555 4.179 5.297 1.00 0.00 C ATOM 331 C PRO A 25 -9.212 2.692 5.313 1.00 0.00 C ATOM 332 O PRO A 25 -10.097 1.838 5.330 1.00 0.00 O ATOM 333 CB PRO A 25 -10.605 4.499 6.366 1.00 0.00 C ATOM 334 CG PRO A 25 -11.479 5.532 5.745 1.00 0.00 C ATOM 335 CD PRO A 25 -11.510 5.215 4.278 1.00 0.00 C ATOM 0 HA PRO A 25 -8.607 4.695 5.452 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.175 3.611 6.639 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.139 4.872 7.278 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.481 5.504 6.172 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.086 6.533 5.920 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.331 4.543 4.029 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.639 6.114 3.675 1.00 0.00 H new ATOM 343 N GLY A 26 -7.920 2.394 5.294 1.00 0.00 N ATOM 344 CA GLY A 26 -7.473 1.016 5.299 1.00 0.00 C ATOM 345 C GLY A 26 -6.871 0.621 3.969 1.00 0.00 C ATOM 346 O GLY A 26 -6.161 -0.380 3.865 1.00 0.00 O ATOM 0 H GLY A 26 -7.171 3.086 5.275 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.735 0.875 6.089 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.314 0.361 5.527 1.00 0.00 H new ATOM 350 N VAL A 27 -7.154 1.421 2.953 1.00 0.00 N ATOM 351 CA VAL A 27 -6.645 1.176 1.616 1.00 0.00 C ATOM 352 C VAL A 27 -5.418 2.038 1.362 1.00 0.00 C ATOM 353 O VAL A 27 -5.440 3.249 1.593 1.00 0.00 O ATOM 354 CB VAL A 27 -7.710 1.482 0.542 1.00 0.00 C ATOM 355 CG1 VAL A 27 -7.192 1.162 -0.853 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.994 0.719 0.825 1.00 0.00 C ATOM 0 H VAL A 27 -7.739 2.253 3.032 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.380 0.121 1.550 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.928 2.549 0.582 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.964 1.388 -1.588 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.307 1.764 -1.059 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.933 0.105 -0.911 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.731 0.949 0.056 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.789 -0.352 0.822 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.384 1.011 1.800 1.00 0.00 H new ATOM 366 N GLY A 28 -4.356 1.414 0.892 1.00 0.00 N ATOM 367 CA GLY A 28 -3.137 2.125 0.611 1.00 0.00 C ATOM 368 C GLY A 28 -2.309 1.393 -0.413 1.00 0.00 C ATOM 369 O GLY A 28 -2.537 0.211 -0.660 1.00 0.00 O ATOM 0 H GLY A 28 -4.319 0.413 0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.371 3.125 0.247 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.562 2.246 1.529 1.00 0.00 H new ATOM 373 N ILE A 29 -1.353 2.085 -0.997 1.00 0.00 N ATOM 374 CA ILE A 29 -0.489 1.491 -2.005 1.00 0.00 C ATOM 375 C ILE A 29 0.959 1.466 -1.540 1.00 0.00 C ATOM 376 O ILE A 29 1.450 2.406 -0.913 1.00 0.00 O ATOM 377 CB ILE A 29 -0.605 2.222 -3.364 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.606 1.940 -4.262 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.783 3.722 -3.160 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.443 2.431 -5.685 1.00 0.00 C ATOM 0 H ILE A 29 -1.151 3.064 -0.792 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.825 0.464 -2.148 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.490 1.834 -3.869 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.487 2.410 -3.825 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.792 0.866 -4.278 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.862 4.214 -4.129 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.690 3.906 -2.585 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.076 4.120 -2.620 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.340 2.194 -6.257 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.418 1.943 -6.142 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.289 3.510 -5.682 1.00 0.00 H new ATOM 392 N CYS A 30 1.622 0.369 -1.847 1.00 0.00 N ATOM 393 CA CYS A 30 3.016 0.173 -1.476 1.00 0.00 C ATOM 394 C CYS A 30 3.949 0.878 -2.442 1.00 0.00 C ATOM 395 O CYS A 30 3.661 1.003 -3.634 1.00 0.00 O ATOM 396 CB CYS A 30 3.368 -1.312 -1.457 1.00 0.00 C ATOM 397 SG CYS A 30 2.341 -2.323 -0.352 1.00 0.00 S ATOM 0 H CYS A 30 1.214 -0.413 -2.360 1.00 0.00 H new ATOM 0 HA CYS A 30 3.143 0.596 -0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.282 -1.705 -2.470 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.411 -1.420 -1.161 1.00 0.00 H new ATOM 402 N SER A 31 5.061 1.338 -1.907 1.00 0.00 N ATOM 403 CA SER A 31 6.086 1.993 -2.687 1.00 0.00 C ATOM 404 C SER A 31 7.367 1.175 -2.551 1.00 0.00 C ATOM 405 O SER A 31 7.309 0.031 -2.096 1.00 0.00 O ATOM 406 CB SER A 31 6.279 3.434 -2.201 1.00 0.00 C ATOM 407 OG SER A 31 7.053 4.192 -3.112 1.00 0.00 O ATOM 0 H SER A 31 5.279 1.267 -0.913 1.00 0.00 H new ATOM 0 HA SER A 31 5.802 2.048 -3.738 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.306 3.907 -2.068 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.766 3.428 -1.226 1.00 0.00 H new ATOM 0 HG SER A 31 7.155 5.106 -2.773 1.00 0.00 H new ATOM 413 N SER A 32 8.498 1.738 -2.949 1.00 0.00 N ATOM 414 CA SER A 32 9.777 1.042 -2.860 1.00 0.00 C ATOM 415 C SER A 32 10.048 0.556 -1.434 1.00 0.00 C ATOM 416 O SER A 32 10.108 -0.649 -1.180 1.00 0.00 O ATOM 417 CB SER A 32 10.893 1.977 -3.321 1.00 0.00 C ATOM 418 OG SER A 32 10.391 2.941 -4.234 1.00 0.00 O ATOM 0 H SER A 32 8.558 2.679 -3.339 1.00 0.00 H new ATOM 0 HA SER A 32 9.742 0.165 -3.506 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.334 2.479 -2.460 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.687 1.399 -3.794 1.00 0.00 H new ATOM 0 HG SER A 32 10.095 2.492 -5.054 1.00 0.00 H new ATOM 424 N SER A 33 10.195 1.498 -0.514 1.00 0.00 N ATOM 425 CA SER A 33 10.460 1.200 0.882 1.00 0.00 C ATOM 426 C SER A 33 9.893 2.320 1.744 1.00 0.00 C ATOM 427 O SER A 33 9.569 3.382 1.176 1.00 0.00 O ATOM 428 CB SER A 33 11.966 1.046 1.122 1.00 0.00 C ATOM 429 OG SER A 33 12.502 -0.002 0.328 1.00 0.00 O ATOM 430 OXT SER A 33 9.765 2.141 2.972 1.00 0.00 O ATOM 0 H SER A 33 10.133 2.495 -0.718 1.00 0.00 H new ATOM 0 HA SER A 33 9.981 0.258 1.150 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.473 1.982 0.887 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.151 0.840 2.176 1.00 0.00 H new ATOM 0 HG SER A 33 12.005 -0.829 0.499 1.00 0.00 H new TER 436 SER A 33