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+ -172:sc= 0.49! (180deg=0.172!) USER MOD Single : A 5 LYS NZ :NH3+ -156:sc= 2.22 (180deg=0.928) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 12 SER OG : rot -170:sc= 0.454 USER MOD Single : A 22 THR OG1 : rot -38:sc= 0.455 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -163:sc= -1.48! USER MOD Single : A 32 SER OG : rot -65:sc= 1.24 USER MOD Single : A 33 SER OG : rot 180:sc= -0.047 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.074 -1.242 -5.270 1.00 0.00 N ATOM 2 CA GLY A 1 11.212 -2.715 -5.167 1.00 0.00 C ATOM 3 C GLY A 1 9.868 -3.414 -5.172 1.00 0.00 C ATOM 4 O GLY A 1 9.681 -4.409 -5.871 1.00 0.00 O ATOM 0 H1 GLY A 1 12.013 -0.814 -5.399 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.470 -1.006 -6.083 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.642 -0.872 -4.399 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.814 -3.081 -5.998 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.747 -2.966 -4.251 1.00 0.00 H new ATOM 10 N CYS A 2 8.930 -2.898 -4.390 1.00 0.00 N ATOM 11 CA CYS A 2 7.599 -3.477 -4.317 1.00 0.00 C ATOM 12 C CYS A 2 6.530 -2.403 -4.485 1.00 0.00 C ATOM 13 O CYS A 2 5.473 -2.455 -3.853 1.00 0.00 O ATOM 14 CB CYS A 2 7.429 -4.195 -2.980 1.00 0.00 C ATOM 15 SG CYS A 2 8.314 -3.390 -1.607 1.00 0.00 S ATOM 0 H CYS A 2 9.068 -2.079 -3.798 1.00 0.00 H new ATOM 0 HA CYS A 2 7.482 -4.195 -5.129 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.368 -4.247 -2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.784 -5.221 -3.079 1.00 0.00 H new ATOM 20 N GLU A 3 6.805 -1.430 -5.345 1.00 0.00 N ATOM 21 CA GLU A 3 5.869 -0.342 -5.587 1.00 0.00 C ATOM 22 C GLU A 3 4.775 -0.773 -6.551 1.00 0.00 C ATOM 23 O GLU A 3 4.843 -1.848 -7.156 1.00 0.00 O ATOM 24 CB GLU A 3 6.578 0.911 -6.125 1.00 0.00 C ATOM 25 CG GLU A 3 7.464 0.672 -7.340 1.00 0.00 C ATOM 26 CD GLU A 3 8.833 0.133 -6.978 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.971 -1.094 -6.835 1.00 0.00 O ATOM 28 OE2 GLU A 3 9.771 0.931 -6.808 1.00 0.00 O ATOM 0 H GLU A 3 7.668 -1.373 -5.886 1.00 0.00 H new ATOM 0 HA GLU A 3 5.418 -0.089 -4.628 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.824 1.655 -6.383 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.187 1.337 -5.328 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.969 -0.030 -8.011 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.581 1.607 -7.887 1.00 0.00 H new ATOM 35 N GLY A 4 3.761 0.068 -6.679 1.00 0.00 N ATOM 36 CA GLY A 4 2.657 -0.226 -7.567 1.00 0.00 C ATOM 37 C GLY A 4 1.811 -1.378 -7.063 1.00 0.00 C ATOM 38 O GLY A 4 1.356 -2.214 -7.844 1.00 0.00 O ATOM 0 H GLY A 4 3.683 0.954 -6.180 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.033 0.661 -7.675 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.043 -0.467 -8.557 1.00 0.00 H new ATOM 42 N LYS A 5 1.647 -1.446 -5.750 1.00 0.00 N ATOM 43 CA LYS A 5 0.845 -2.488 -5.122 1.00 0.00 C ATOM 44 C LYS A 5 -0.115 -1.847 -4.141 1.00 0.00 C ATOM 45 O LYS A 5 0.003 -0.661 -3.842 1.00 0.00 O ATOM 46 CB LYS A 5 1.730 -3.503 -4.390 1.00 0.00 C ATOM 47 CG LYS A 5 2.850 -4.079 -5.242 1.00 0.00 C ATOM 48 CD LYS A 5 2.316 -5.042 -6.291 1.00 0.00 C ATOM 49 CE LYS A 5 3.305 -5.229 -7.430 1.00 0.00 C ATOM 50 NZ LYS A 5 3.534 -3.964 -8.179 1.00 0.00 N ATOM 0 H LYS A 5 2.063 -0.786 -5.093 1.00 0.00 H new ATOM 0 HA LYS A 5 0.293 -3.020 -5.897 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.165 -3.024 -3.513 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.105 -4.320 -4.030 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.389 -3.268 -5.732 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.565 -4.596 -4.603 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.106 -6.006 -5.828 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.372 -4.665 -6.685 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.253 -5.592 -7.032 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.932 -5.993 -8.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.860 -4.185 -9.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.646 -3.424 -8.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.256 -3.397 -7.691 1.00 0.00 H new ATOM 64 N GLN A 6 -1.046 -2.624 -3.636 1.00 0.00 N ATOM 65 CA GLN A 6 -2.024 -2.116 -2.688 1.00 0.00 C ATOM 66 C GLN A 6 -1.699 -2.623 -1.292 1.00 0.00 C ATOM 67 O GLN A 6 -1.445 -3.808 -1.105 1.00 0.00 O ATOM 68 CB GLN A 6 -3.431 -2.548 -3.101 1.00 0.00 C ATOM 69 CG GLN A 6 -4.525 -1.612 -2.616 1.00 0.00 C ATOM 70 CD GLN A 6 -5.846 -1.846 -3.321 1.00 0.00 C ATOM 71 OE1 GLN A 6 -6.168 -2.966 -3.711 1.00 0.00 O ATOM 72 NE2 GLN A 6 -6.621 -0.787 -3.490 1.00 0.00 N ATOM 0 H GLN A 6 -1.151 -3.613 -3.863 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.986 -1.027 -2.683 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.477 -2.613 -4.188 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.623 -3.548 -2.713 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.662 -1.744 -1.543 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.211 -0.580 -2.773 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.318 0.126 -3.152 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.522 -0.884 -3.959 1.00 0.00 H new ATOM 81 N CYS A 7 -1.686 -1.731 -0.315 1.00 0.00 N ATOM 82 CA CYS A 7 -1.380 -2.126 1.049 1.00 0.00 C ATOM 83 C CYS A 7 -2.603 -1.965 1.944 1.00 0.00 C ATOM 84 O CYS A 7 -3.687 -1.608 1.475 1.00 0.00 O ATOM 85 CB CYS A 7 -0.192 -1.330 1.600 1.00 0.00 C ATOM 86 SG CYS A 7 -0.465 0.465 1.719 1.00 0.00 S ATOM 0 H CYS A 7 -1.882 -0.738 -0.439 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.101 -3.180 1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.055 -1.712 2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.674 -1.510 0.964 1.00 0.00 H new ATOM 91 N GLY A 8 -2.422 -2.226 3.230 1.00 0.00 N ATOM 92 CA GLY A 8 -3.518 -2.136 4.168 1.00 0.00 C ATOM 93 C GLY A 8 -4.019 -3.515 4.534 1.00 0.00 C ATOM 94 O GLY A 8 -3.239 -4.360 4.981 1.00 0.00 O ATOM 0 H GLY A 8 -1.530 -2.500 3.641 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.193 -1.611 5.066 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.329 -1.552 3.733 1.00 0.00 H new ATOM 98 N LEU A 9 -5.307 -3.757 4.335 1.00 0.00 N ATOM 99 CA LEU A 9 -5.880 -5.062 4.638 1.00 0.00 C ATOM 100 C LEU A 9 -5.462 -6.073 3.571 1.00 0.00 C ATOM 101 O LEU A 9 -4.892 -7.118 3.884 1.00 0.00 O ATOM 102 CB LEU A 9 -7.413 -4.990 4.765 1.00 0.00 C ATOM 103 CG LEU A 9 -8.167 -4.400 3.569 1.00 0.00 C ATOM 104 CD1 LEU A 9 -9.533 -5.054 3.435 1.00 0.00 C ATOM 105 CD2 LEU A 9 -8.320 -2.893 3.717 1.00 0.00 C ATOM 0 H LEU A 9 -5.970 -3.074 3.969 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.495 -5.391 5.603 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.789 -5.997 4.943 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.656 -4.398 5.648 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.588 -4.600 2.667 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.059 -4.626 2.582 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.410 -6.127 3.285 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.111 -4.879 4.342 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.858 -2.496 2.856 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.877 -2.672 4.627 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.334 -2.431 3.773 1.00 0.00 H new ATOM 117 N PHE A 10 -5.710 -5.738 2.310 1.00 0.00 N ATOM 118 CA PHE A 10 -5.343 -6.603 1.195 1.00 0.00 C ATOM 119 C PHE A 10 -3.982 -6.188 0.643 1.00 0.00 C ATOM 120 O PHE A 10 -3.851 -5.800 -0.517 1.00 0.00 O ATOM 121 CB PHE A 10 -6.407 -6.567 0.084 1.00 0.00 C ATOM 122 CG PHE A 10 -7.148 -5.259 -0.042 1.00 0.00 C ATOM 123 CD1 PHE A 10 -6.466 -4.056 -0.156 1.00 0.00 C ATOM 124 CD2 PHE A 10 -8.533 -5.239 -0.051 1.00 0.00 C ATOM 125 CE1 PHE A 10 -7.152 -2.863 -0.273 1.00 0.00 C ATOM 126 CE2 PHE A 10 -9.223 -4.049 -0.171 1.00 0.00 C ATOM 127 CZ PHE A 10 -8.532 -2.860 -0.281 1.00 0.00 C ATOM 0 H PHE A 10 -6.166 -4.869 2.033 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.284 -7.627 1.563 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.925 -6.788 -0.868 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.130 -7.362 0.267 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.386 -4.052 -0.153 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.080 -6.166 0.037 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.609 -1.933 -0.358 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -10.303 -4.049 -0.179 1.00 0.00 H new ATOM 0 HZ PHE A 10 -9.070 -1.928 -0.373 1.00 0.00 H new ATOM 137 N ARG A 11 -2.974 -6.270 1.497 1.00 0.00 N ATOM 138 CA ARG A 11 -1.618 -5.891 1.127 1.00 0.00 C ATOM 139 C ARG A 11 -1.010 -6.879 0.134 1.00 0.00 C ATOM 140 O ARG A 11 -0.823 -8.055 0.440 1.00 0.00 O ATOM 141 CB ARG A 11 -0.741 -5.775 2.377 1.00 0.00 C ATOM 142 CG ARG A 11 -0.887 -6.943 3.338 1.00 0.00 C ATOM 143 CD ARG A 11 -0.605 -6.526 4.771 1.00 0.00 C ATOM 144 NE ARG A 11 -0.889 -7.603 5.718 1.00 0.00 N ATOM 145 CZ ARG A 11 -1.955 -7.631 6.521 1.00 0.00 C ATOM 146 NH1 ARG A 11 -2.843 -6.641 6.491 1.00 0.00 N ATOM 147 NH2 ARG A 11 -2.134 -8.653 7.351 1.00 0.00 N ATOM 0 H ARG A 11 -3.070 -6.598 2.458 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.664 -4.919 0.636 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.302 -5.696 2.072 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.991 -4.852 2.901 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.896 -7.348 3.268 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.203 -7.741 3.049 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.439 -6.227 4.863 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.209 -5.654 5.021 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.232 -8.381 5.768 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.711 -5.856 5.853 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.656 -6.666 7.106 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.457 -9.416 7.374 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.948 -8.675 7.965 1.00 0.00 H new ATOM 161 N SER A 12 -0.708 -6.384 -1.055 1.00 0.00 N ATOM 162 CA SER A 12 -0.111 -7.193 -2.106 1.00 0.00 C ATOM 163 C SER A 12 1.393 -6.938 -2.173 1.00 0.00 C ATOM 164 O SER A 12 2.019 -7.057 -3.229 1.00 0.00 O ATOM 165 CB SER A 12 -0.772 -6.870 -3.448 1.00 0.00 C ATOM 166 OG SER A 12 -1.378 -5.584 -3.421 1.00 0.00 O ATOM 0 H SER A 12 -0.869 -5.412 -1.319 1.00 0.00 H new ATOM 0 HA SER A 12 -0.272 -8.248 -1.882 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.027 -6.908 -4.243 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.523 -7.625 -3.679 1.00 0.00 H new ATOM 0 HG SER A 12 -1.925 -5.463 -4.225 1.00 0.00 H new ATOM 172 N CYS A 13 1.961 -6.579 -1.033 1.00 0.00 N ATOM 173 CA CYS A 13 3.382 -6.297 -0.935 1.00 0.00 C ATOM 174 C CYS A 13 3.919 -6.785 0.403 1.00 0.00 C ATOM 175 O CYS A 13 3.168 -6.917 1.372 1.00 0.00 O ATOM 176 CB CYS A 13 3.635 -4.795 -1.088 1.00 0.00 C ATOM 177 SG CYS A 13 2.701 -3.758 0.088 1.00 0.00 S ATOM 0 H CYS A 13 1.453 -6.476 -0.155 1.00 0.00 H new ATOM 0 HA CYS A 13 3.901 -6.822 -1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.700 -4.602 -0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.377 -4.496 -2.104 1.00 0.00 H new ATOM 182 N GLY A 14 5.214 -7.054 0.450 1.00 0.00 N ATOM 183 CA GLY A 14 5.833 -7.520 1.670 1.00 0.00 C ATOM 184 C GLY A 14 7.319 -7.252 1.670 1.00 0.00 C ATOM 185 O GLY A 14 7.951 -7.258 0.615 1.00 0.00 O ATOM 0 H GLY A 14 5.850 -6.957 -0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.372 -7.026 2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.654 -8.589 1.785 1.00 0.00 H new ATOM 189 N GLY A 15 7.876 -7.004 2.843 1.00 0.00 N ATOM 190 CA GLY A 15 9.292 -6.736 2.941 1.00 0.00 C ATOM 191 C GLY A 15 9.571 -5.314 3.368 1.00 0.00 C ATOM 192 O GLY A 15 9.427 -4.971 4.541 1.00 0.00 O ATOM 0 H GLY A 15 7.372 -6.984 3.730 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.742 -7.424 3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.764 -6.924 1.977 1.00 0.00 H new ATOM 196 N GLY A 16 9.949 -4.485 2.412 1.00 0.00 N ATOM 197 CA GLY A 16 10.244 -3.099 2.698 1.00 0.00 C ATOM 198 C GLY A 16 9.553 -2.179 1.721 1.00 0.00 C ATOM 199 O GLY A 16 10.145 -1.761 0.729 1.00 0.00 O ATOM 0 H GLY A 16 10.058 -4.750 1.433 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.927 -2.859 3.713 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.321 -2.937 2.654 1.00 0.00 H new ATOM 203 N CYS A 17 8.288 -1.893 1.985 1.00 0.00 N ATOM 204 CA CYS A 17 7.506 -1.023 1.121 1.00 0.00 C ATOM 205 C CYS A 17 6.735 -0.019 1.959 1.00 0.00 C ATOM 206 O CYS A 17 6.226 -0.347 3.032 1.00 0.00 O ATOM 207 CB CYS A 17 6.513 -1.839 0.296 1.00 0.00 C ATOM 208 SG CYS A 17 7.031 -3.556 -0.048 1.00 0.00 S ATOM 0 H CYS A 17 7.780 -2.252 2.793 1.00 0.00 H new ATOM 0 HA CYS A 17 8.191 -0.503 0.452 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.558 -1.861 0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.344 -1.329 -0.652 1.00 0.00 H new ATOM 213 N ARG A 18 6.652 1.203 1.471 1.00 0.00 N ATOM 214 CA ARG A 18 5.937 2.254 2.171 1.00 0.00 C ATOM 215 C ARG A 18 4.450 2.146 1.885 1.00 0.00 C ATOM 216 O ARG A 18 4.043 2.059 0.729 1.00 0.00 O ATOM 217 CB ARG A 18 6.459 3.630 1.757 1.00 0.00 C ATOM 218 CG ARG A 18 6.528 4.632 2.898 1.00 0.00 C ATOM 219 CD ARG A 18 7.249 4.058 4.111 1.00 0.00 C ATOM 220 NE ARG A 18 8.568 3.517 3.778 1.00 0.00 N ATOM 221 CZ ARG A 18 9.654 3.680 4.533 1.00 0.00 C ATOM 222 NH1 ARG A 18 9.602 4.426 5.634 1.00 0.00 N ATOM 223 NH2 ARG A 18 10.791 3.095 4.184 1.00 0.00 N ATOM 0 H ARG A 18 7.073 1.494 0.589 1.00 0.00 H new ATOM 0 HA ARG A 18 6.102 2.135 3.242 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.454 3.516 1.326 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.816 4.031 0.973 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.043 5.532 2.561 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.519 4.930 3.182 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.360 4.837 4.865 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.638 3.271 4.553 1.00 0.00 H new ATOM 0 HE ARG A 18 8.662 2.982 2.915 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.728 4.877 5.904 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.437 4.547 6.208 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.832 2.523 3.341 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.625 3.217 4.759 1.00 0.00 H new ATOM 237 N CYS A 19 3.648 2.129 2.932 1.00 0.00 N ATOM 238 CA CYS A 19 2.209 2.038 2.774 1.00 0.00 C ATOM 239 C CYS A 19 1.594 3.425 2.845 1.00 0.00 C ATOM 240 O CYS A 19 1.373 3.965 3.929 1.00 0.00 O ATOM 241 CB CYS A 19 1.604 1.128 3.848 1.00 0.00 C ATOM 242 SG CYS A 19 -0.195 0.867 3.690 1.00 0.00 S ATOM 0 H CYS A 19 3.967 2.177 3.900 1.00 0.00 H new ATOM 0 HA CYS A 19 1.990 1.603 1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.104 0.160 3.810 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.812 1.556 4.829 1.00 0.00 H new ATOM 247 N TRP A 20 1.358 4.014 1.684 1.00 0.00 N ATOM 248 CA TRP A 20 0.765 5.335 1.608 1.00 0.00 C ATOM 249 C TRP A 20 -0.746 5.214 1.459 1.00 0.00 C ATOM 250 O TRP A 20 -1.234 4.680 0.464 1.00 0.00 O ATOM 251 CB TRP A 20 1.368 6.128 0.445 1.00 0.00 C ATOM 252 CG TRP A 20 2.733 6.669 0.748 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.933 6.172 0.317 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.042 7.811 1.557 1.00 0.00 C ATOM 255 NE1 TRP A 20 4.962 6.937 0.805 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.443 7.948 1.569 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.269 8.731 2.270 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.085 8.969 2.265 1.00 0.00 C ATOM 259 CZ3 TRP A 20 2.908 9.743 2.962 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.303 9.855 2.954 1.00 0.00 C ATOM 0 H TRP A 20 1.570 3.594 0.779 1.00 0.00 H new ATOM 0 HA TRP A 20 0.982 5.876 2.529 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.425 5.486 -0.434 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.704 6.955 0.193 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.053 5.304 -0.315 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.954 6.778 0.627 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.192 8.653 2.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.161 9.058 2.261 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.321 10.459 3.518 1.00 0.00 H new ATOM 0 HH2 TRP A 20 4.772 10.658 3.503 1.00 0.00 H new ATOM 271 N PRO A 21 -1.500 5.692 2.463 1.00 0.00 N ATOM 272 CA PRO A 21 -2.966 5.624 2.466 1.00 0.00 C ATOM 273 C PRO A 21 -3.600 6.344 1.280 1.00 0.00 C ATOM 274 O PRO A 21 -3.055 7.318 0.759 1.00 0.00 O ATOM 275 CB PRO A 21 -3.362 6.315 3.776 1.00 0.00 C ATOM 276 CG PRO A 21 -2.138 6.267 4.624 1.00 0.00 C ATOM 277 CD PRO A 21 -0.978 6.340 3.675 1.00 0.00 C ATOM 0 HA PRO A 21 -3.312 4.593 2.386 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.680 7.343 3.600 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.195 5.802 4.256 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.119 7.098 5.329 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.105 5.349 5.211 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.677 7.370 3.484 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.104 5.820 4.066 1.00 0.00 H new ATOM 285 N THR A 22 -4.756 5.854 0.865 1.00 0.00 N ATOM 286 CA THR A 22 -5.475 6.435 -0.254 1.00 0.00 C ATOM 287 C THR A 22 -6.749 7.128 0.223 1.00 0.00 C ATOM 288 O THR A 22 -6.798 7.654 1.333 1.00 0.00 O ATOM 289 CB THR A 22 -5.836 5.363 -1.302 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.513 4.268 -0.674 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.591 4.856 -2.016 1.00 0.00 C ATOM 0 H THR A 22 -5.218 5.050 1.290 1.00 0.00 H new ATOM 0 HA THR A 22 -4.818 7.171 -0.717 1.00 0.00 H new ATOM 0 HB THR A 22 -6.495 5.821 -2.040 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.112 4.095 0.203 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.874 4.101 -2.749 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.098 5.686 -2.522 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.908 4.417 -1.289 1.00 0.00 H new ATOM 299 N VAL A 23 -7.780 7.106 -0.612 1.00 0.00 N ATOM 300 CA VAL A 23 -9.048 7.740 -0.278 1.00 0.00 C ATOM 301 C VAL A 23 -9.879 6.849 0.641 1.00 0.00 C ATOM 302 O VAL A 23 -10.761 7.322 1.356 1.00 0.00 O ATOM 303 CB VAL A 23 -9.865 8.068 -1.549 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.990 9.045 -1.238 1.00 0.00 C ATOM 305 CG2 VAL A 23 -8.962 8.624 -2.642 1.00 0.00 C ATOM 0 H VAL A 23 -7.762 6.655 -1.527 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.815 8.670 0.240 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.311 7.141 -1.909 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.549 9.259 -2.149 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.658 8.606 -0.497 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.570 9.971 -0.845 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.558 8.848 -3.527 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.481 9.536 -2.288 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.200 7.887 -2.894 1.00 0.00 H new ATOM 315 N THR A 24 -9.587 5.560 0.627 1.00 0.00 N ATOM 316 CA THR A 24 -10.316 4.615 1.454 1.00 0.00 C ATOM 317 C THR A 24 -9.549 4.309 2.741 1.00 0.00 C ATOM 318 O THR A 24 -8.383 3.916 2.698 1.00 0.00 O ATOM 319 CB THR A 24 -10.580 3.313 0.681 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.681 3.599 -0.720 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.861 2.646 1.160 1.00 0.00 C ATOM 0 H THR A 24 -8.852 5.145 0.054 1.00 0.00 H new ATOM 0 HA THR A 24 -11.271 5.070 1.719 1.00 0.00 H new ATOM 0 HB THR A 24 -9.749 2.631 0.860 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.848 2.768 -1.212 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.025 1.727 0.597 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.774 2.411 2.221 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.703 3.321 1.005 1.00 0.00 H new ATOM 329 N PRO A 25 -10.191 4.510 3.904 1.00 0.00 N ATOM 330 CA PRO A 25 -9.575 4.246 5.209 1.00 0.00 C ATOM 331 C PRO A 25 -9.157 2.785 5.358 1.00 0.00 C ATOM 332 O PRO A 25 -9.996 1.887 5.395 1.00 0.00 O ATOM 333 CB PRO A 25 -10.675 4.601 6.219 1.00 0.00 C ATOM 334 CG PRO A 25 -11.944 4.606 5.433 1.00 0.00 C ATOM 335 CD PRO A 25 -11.566 5.017 4.040 1.00 0.00 C ATOM 0 HA PRO A 25 -8.662 4.824 5.351 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.716 3.872 7.028 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.491 5.574 6.675 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.409 3.620 5.436 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.666 5.300 5.862 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.232 4.580 3.296 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.611 6.099 3.912 1.00 0.00 H new ATOM 343 N GLY A 26 -7.852 2.559 5.429 1.00 0.00 N ATOM 344 CA GLY A 26 -7.335 1.210 5.559 1.00 0.00 C ATOM 345 C GLY A 26 -6.775 0.707 4.246 1.00 0.00 C ATOM 346 O GLY A 26 -6.176 -0.367 4.179 1.00 0.00 O ATOM 0 H GLY A 26 -7.140 3.288 5.399 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.556 1.189 6.321 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.130 0.545 5.897 1.00 0.00 H new ATOM 350 N VAL A 27 -6.976 1.498 3.203 1.00 0.00 N ATOM 351 CA VAL A 27 -6.501 1.169 1.872 1.00 0.00 C ATOM 352 C VAL A 27 -5.367 2.107 1.482 1.00 0.00 C ATOM 353 O VAL A 27 -5.463 3.320 1.679 1.00 0.00 O ATOM 354 CB VAL A 27 -7.638 1.292 0.834 1.00 0.00 C ATOM 355 CG1 VAL A 27 -7.140 0.991 -0.571 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.799 0.383 1.201 1.00 0.00 C ATOM 0 H VAL A 27 -7.474 2.387 3.258 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.145 0.139 1.884 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.991 2.323 0.846 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.965 1.086 -1.277 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.352 1.695 -0.836 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.746 -0.025 -0.608 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.590 0.484 0.457 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.457 -0.652 1.228 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.185 0.663 2.181 1.00 0.00 H new ATOM 366 N GLY A 28 -4.302 1.553 0.937 1.00 0.00 N ATOM 367 CA GLY A 28 -3.181 2.361 0.531 1.00 0.00 C ATOM 368 C GLY A 28 -2.406 1.719 -0.592 1.00 0.00 C ATOM 369 O GLY A 28 -2.826 0.698 -1.136 1.00 0.00 O ATOM 0 H GLY A 28 -4.194 0.553 0.768 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.536 3.342 0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.521 2.521 1.383 1.00 0.00 H new ATOM 373 N ILE A 29 -1.277 2.304 -0.931 1.00 0.00 N ATOM 374 CA ILE A 29 -0.435 1.782 -1.993 1.00 0.00 C ATOM 375 C ILE A 29 0.999 1.606 -1.519 1.00 0.00 C ATOM 376 O ILE A 29 1.546 2.444 -0.800 1.00 0.00 O ATOM 377 CB ILE A 29 -0.474 2.675 -3.258 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.765 2.458 -4.138 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.610 4.145 -2.883 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.671 3.119 -5.497 1.00 0.00 C ATOM 0 H ILE A 29 -0.917 3.147 -0.485 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.838 0.806 -2.262 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.351 2.383 -3.836 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.642 2.843 -3.617 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.920 1.388 -4.275 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.635 4.751 -3.789 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.532 4.293 -2.322 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.240 4.444 -2.270 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.582 2.922 -6.061 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.185 2.717 -6.039 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.548 4.195 -5.371 1.00 0.00 H new ATOM 392 N CYS A 30 1.585 0.495 -1.922 1.00 0.00 N ATOM 393 CA CYS A 30 2.959 0.171 -1.566 1.00 0.00 C ATOM 394 C CYS A 30 3.914 0.914 -2.481 1.00 0.00 C ATOM 395 O CYS A 30 3.761 0.903 -3.705 1.00 0.00 O ATOM 396 CB CYS A 30 3.209 -1.332 -1.667 1.00 0.00 C ATOM 397 SG CYS A 30 1.819 -2.356 -1.086 1.00 0.00 S ATOM 0 H CYS A 30 1.127 -0.208 -2.503 1.00 0.00 H new ATOM 0 HA CYS A 30 3.129 0.478 -0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.424 -1.585 -2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.098 -1.582 -1.087 1.00 0.00 H new ATOM 402 N SER A 31 4.881 1.569 -1.878 1.00 0.00 N ATOM 403 CA SER A 31 5.867 2.331 -2.615 1.00 0.00 C ATOM 404 C SER A 31 7.150 1.522 -2.801 1.00 0.00 C ATOM 405 O SER A 31 7.227 0.371 -2.368 1.00 0.00 O ATOM 406 CB SER A 31 6.128 3.635 -1.871 1.00 0.00 C ATOM 407 OG SER A 31 4.922 4.127 -1.333 1.00 0.00 O ATOM 0 H SER A 31 5.007 1.589 -0.866 1.00 0.00 H new ATOM 0 HA SER A 31 5.491 2.559 -3.612 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.852 3.471 -1.073 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.561 4.371 -2.549 1.00 0.00 H new ATOM 0 HG SER A 31 5.029 5.073 -1.101 1.00 0.00 H new ATOM 413 N SER A 32 8.133 2.126 -3.460 1.00 0.00 N ATOM 414 CA SER A 32 9.415 1.485 -3.738 1.00 0.00 C ATOM 415 C SER A 32 10.036 0.827 -2.506 1.00 0.00 C ATOM 416 O SER A 32 10.479 -0.325 -2.576 1.00 0.00 O ATOM 417 CB SER A 32 10.377 2.525 -4.308 1.00 0.00 C ATOM 418 OG SER A 32 9.780 3.207 -5.397 1.00 0.00 O ATOM 0 H SER A 32 8.063 3.078 -3.818 1.00 0.00 H new ATOM 0 HA SER A 32 9.232 0.688 -4.458 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.653 3.238 -3.531 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.296 2.039 -4.635 1.00 0.00 H new ATOM 0 HG SER A 32 9.624 2.577 -6.132 1.00 0.00 H new ATOM 424 N SER A 33 10.076 1.559 -1.403 1.00 0.00 N ATOM 425 CA SER A 33 10.652 1.070 -0.163 1.00 0.00 C ATOM 426 C SER A 33 9.979 1.767 1.010 1.00 0.00 C ATOM 427 O SER A 33 10.389 1.545 2.164 1.00 0.00 O ATOM 428 CB SER A 33 12.164 1.314 -0.144 1.00 0.00 C ATOM 429 OG SER A 33 12.789 0.690 -1.255 1.00 0.00 O ATOM 430 OXT SER A 33 9.042 2.553 0.758 1.00 0.00 O ATOM 0 H SER A 33 9.709 2.509 -1.344 1.00 0.00 H new ATOM 0 HA SER A 33 10.485 -0.004 -0.084 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.364 2.385 -0.163 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.588 0.927 0.782 1.00 0.00 H new ATOM 0 HG SER A 33 13.754 0.859 -1.225 1.00 0.00 H new TER 436 SER A 33