USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 201 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 3 SER OG : rot -54:sc= 0.0859 USER MOD Set 1.2: A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0203 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0315 X(o=-0.032,f=0.16) USER MOD Single : A 18 SER OG : rot -120:sc= -0.821 USER MOD Single : A 20 THR OG1 : rot -34:sc= 1.05 USER MOD Single : A 24 CYS SG : rot -45:sc= -0.0762 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.349 -1.281 -6.139 1.00 74.10 N ATOM 2 CA SER A 1 4.145 -0.507 -5.857 1.00 63.13 C ATOM 3 C SER A 1 4.027 -0.211 -4.365 1.00 51.14 C ATOM 4 O SER A 1 4.005 0.948 -3.951 1.00 54.34 O ATOM 5 CB SER A 1 2.904 -1.261 -6.339 1.00 42.44 C ATOM 6 OG SER A 1 1.816 -0.375 -6.541 1.00 63.20 O ATOM 0 H1 SER A 1 5.409 -1.471 -7.160 1.00 74.10 H new ATOM 0 H2 SER A 1 6.186 -0.743 -5.837 1.00 74.10 H new ATOM 0 H3 SER A 1 5.312 -2.182 -5.621 1.00 74.10 H new ATOM 0 HA SER A 1 4.217 0.439 -6.393 1.00 63.13 H new ATOM 0 HB2 SER A 1 3.130 -1.783 -7.269 1.00 42.44 H new ATOM 0 HB3 SER A 1 2.628 -2.020 -5.607 1.00 42.44 H new ATOM 0 HG SER A 1 1.036 -0.881 -6.850 1.00 63.20 H new ATOM 12 N ARG A 2 3.951 -1.268 -3.563 1.00 0.40 N ATOM 13 CA ARG A 2 3.833 -1.122 -2.117 1.00 65.11 C ATOM 14 C ARG A 2 5.081 -1.649 -1.414 1.00 44.25 C ATOM 15 O ARG A 2 5.010 -2.148 -0.291 1.00 53.34 O ATOM 16 CB ARG A 2 2.597 -1.864 -1.607 1.00 73.24 C ATOM 17 CG ARG A 2 1.285 -1.220 -2.024 1.00 52.34 C ATOM 18 CD ARG A 2 0.863 -1.665 -3.416 1.00 31.11 C ATOM 19 NE ARG A 2 -0.557 -1.425 -3.660 1.00 63.14 N ATOM 20 CZ ARG A 2 -1.530 -2.114 -3.075 1.00 70.12 C ATOM 21 NH1 ARG A 2 -1.238 -3.080 -2.215 1.00 74.35 N ATOM 22 NH2 ARG A 2 -2.798 -1.837 -3.349 1.00 54.42 N ATOM 0 H ARG A 2 3.969 -2.234 -3.890 1.00 0.40 H new ATOM 0 HA ARG A 2 3.730 -0.061 -1.892 1.00 65.11 H new ATOM 0 HB2 ARG A 2 2.622 -2.890 -1.975 1.00 73.24 H new ATOM 0 HB3 ARG A 2 2.637 -1.915 -0.519 1.00 73.24 H new ATOM 0 HG2 ARG A 2 0.507 -1.480 -1.306 1.00 52.34 H new ATOM 0 HG3 ARG A 2 1.388 -0.135 -2.003 1.00 52.34 H new ATOM 0 HD2 ARG A 2 1.454 -1.133 -4.161 1.00 31.11 H new ATOM 0 HD3 ARG A 2 1.077 -2.727 -3.538 1.00 31.11 H new ATOM 0 HE ARG A 2 -0.815 -0.688 -4.316 1.00 63.14 H new ATOM 0 HH11 ARG A 2 -0.264 -3.295 -2.001 1.00 74.35 H new ATOM 0 HH12 ARG A 2 -1.987 -3.608 -1.767 1.00 74.35 H new ATOM 0 HH21 ARG A 2 -3.027 -1.094 -4.010 1.00 54.42 H new ATOM 0 HH22 ARG A 2 -3.544 -2.367 -2.899 1.00 54.42 H new ATOM 36 N SER A 3 6.224 -1.534 -2.084 1.00 30.50 N ATOM 37 CA SER A 3 7.487 -2.003 -1.526 1.00 1.11 C ATOM 38 C SER A 3 7.430 -3.499 -1.232 1.00 54.12 C ATOM 39 O SER A 3 8.208 -4.016 -0.431 1.00 2.20 O ATOM 40 CB SER A 3 7.821 -1.233 -0.247 1.00 15.13 C ATOM 41 OG SER A 3 9.054 -1.664 0.301 1.00 23.01 O ATOM 0 H SER A 3 6.301 -1.120 -3.013 1.00 30.50 H new ATOM 0 HA SER A 3 8.269 -1.825 -2.264 1.00 1.11 H new ATOM 0 HB2 SER A 3 7.869 -0.166 -0.464 1.00 15.13 H new ATOM 0 HB3 SER A 3 7.025 -1.374 0.484 1.00 15.13 H new ATOM 0 HG SER A 3 9.033 -2.635 0.430 1.00 23.01 H new ATOM 47 N SER A 4 6.501 -4.189 -1.887 1.00 43.10 N ATOM 48 CA SER A 4 6.338 -5.625 -1.694 1.00 63.12 C ATOM 49 C SER A 4 7.032 -6.405 -2.807 1.00 50.21 C ATOM 50 O SER A 4 7.259 -7.610 -2.689 1.00 12.21 O ATOM 51 CB SER A 4 4.853 -5.990 -1.650 1.00 2.22 C ATOM 52 OG SER A 4 4.204 -5.353 -0.563 1.00 51.22 O ATOM 0 H SER A 4 5.850 -3.777 -2.556 1.00 43.10 H new ATOM 0 HA SER A 4 6.799 -5.893 -0.744 1.00 63.12 H new ATOM 0 HB2 SER A 4 4.375 -5.697 -2.585 1.00 2.22 H new ATOM 0 HB3 SER A 4 4.743 -7.071 -1.561 1.00 2.22 H new ATOM 0 HG SER A 4 3.256 -5.601 -0.557 1.00 51.22 H new ATOM 58 N LEU A 5 7.367 -5.709 -3.888 1.00 73.01 N ATOM 59 CA LEU A 5 8.035 -6.335 -5.024 1.00 40.50 C ATOM 60 C LEU A 5 9.390 -5.684 -5.285 1.00 13.34 C ATOM 61 O LEU A 5 10.395 -6.371 -5.463 1.00 44.14 O ATOM 62 CB LEU A 5 7.159 -6.235 -6.274 1.00 45.34 C ATOM 63 CG LEU A 5 6.367 -4.937 -6.437 1.00 30.21 C ATOM 64 CD1 LEU A 5 6.527 -4.387 -7.846 1.00 10.14 C ATOM 65 CD2 LEU A 5 4.897 -5.166 -6.116 1.00 23.15 C ATOM 0 H LEU A 5 7.187 -4.711 -4.002 1.00 73.01 H new ATOM 0 HA LEU A 5 8.198 -7.386 -4.785 1.00 40.50 H new ATOM 0 HB2 LEU A 5 7.795 -6.361 -7.150 1.00 45.34 H new ATOM 0 HB3 LEU A 5 6.456 -7.068 -6.268 1.00 45.34 H new ATOM 0 HG LEU A 5 6.762 -4.202 -5.735 1.00 30.21 H new ATOM 0 HD11 LEU A 5 5.956 -3.463 -7.943 1.00 10.14 H new ATOM 0 HD12 LEU A 5 7.580 -4.185 -8.040 1.00 10.14 H new ATOM 0 HD13 LEU A 5 6.159 -5.118 -8.566 1.00 10.14 H new ATOM 0 HD21 LEU A 5 4.348 -4.232 -6.237 1.00 23.15 H new ATOM 0 HD22 LEU A 5 4.489 -5.917 -6.793 1.00 23.15 H new ATOM 0 HD23 LEU A 5 4.799 -5.514 -5.088 1.00 23.15 H new ATOM 77 N ARG A 6 9.408 -4.355 -5.303 1.00 24.03 N ATOM 78 CA ARG A 6 10.640 -3.611 -5.540 1.00 73.42 C ATOM 79 C ARG A 6 11.522 -3.609 -4.295 1.00 51.41 C ATOM 80 O ARG A 6 12.642 -3.099 -4.317 1.00 63.32 O ATOM 81 CB ARG A 6 10.321 -2.174 -5.955 1.00 75.03 C ATOM 82 CG ARG A 6 9.861 -2.045 -7.398 1.00 55.32 C ATOM 83 CD ARG A 6 9.329 -0.650 -7.691 1.00 31.34 C ATOM 84 NE ARG A 6 8.224 -0.675 -8.646 1.00 5.21 N ATOM 85 CZ ARG A 6 7.377 0.334 -8.816 1.00 20.05 C ATOM 86 NH1 ARG A 6 7.507 1.441 -8.098 1.00 42.31 N ATOM 87 NH2 ARG A 6 6.397 0.236 -9.705 1.00 1.42 N ATOM 0 H ARG A 6 8.584 -3.772 -5.156 1.00 24.03 H new ATOM 0 HA ARG A 6 11.183 -4.103 -6.347 1.00 73.42 H new ATOM 0 HB2 ARG A 6 9.546 -1.779 -5.299 1.00 75.03 H new ATOM 0 HB3 ARG A 6 11.208 -1.557 -5.809 1.00 75.03 H new ATOM 0 HG2 ARG A 6 10.692 -2.266 -8.067 1.00 55.32 H new ATOM 0 HG3 ARG A 6 9.084 -2.782 -7.601 1.00 55.32 H new ATOM 0 HD2 ARG A 6 8.995 -0.187 -6.762 1.00 31.34 H new ATOM 0 HD3 ARG A 6 10.134 -0.030 -8.085 1.00 31.34 H new ATOM 0 HE ARG A 6 8.096 -1.513 -9.213 1.00 5.21 H new ATOM 0 HH11 ARG A 6 8.259 1.519 -7.413 1.00 42.31 H new ATOM 0 HH12 ARG A 6 6.855 2.214 -8.231 1.00 42.31 H new ATOM 0 HH21 ARG A 6 6.294 -0.615 -10.258 1.00 1.42 H new ATOM 0 HH22 ARG A 6 5.747 1.011 -9.835 1.00 1.42 H new ATOM 101 N SER A 7 11.008 -4.180 -3.211 1.00 20.42 N ATOM 102 CA SER A 7 11.747 -4.240 -1.955 1.00 70.01 C ATOM 103 C SER A 7 11.852 -5.677 -1.454 1.00 74.31 C ATOM 104 O SER A 7 12.591 -5.966 -0.513 1.00 14.23 O ATOM 105 CB SER A 7 11.068 -3.367 -0.898 1.00 23.45 C ATOM 106 OG SER A 7 11.967 -2.402 -0.380 1.00 11.40 O ATOM 0 H SER A 7 10.083 -4.608 -3.177 1.00 20.42 H new ATOM 0 HA SER A 7 12.754 -3.863 -2.136 1.00 70.01 H new ATOM 0 HB2 SER A 7 10.204 -2.866 -1.335 1.00 23.45 H new ATOM 0 HB3 SER A 7 10.696 -3.994 -0.088 1.00 23.45 H new ATOM 0 HG SER A 7 11.509 -1.856 0.292 1.00 11.40 H new ATOM 112 N ARG A 8 11.106 -6.575 -2.090 1.00 41.24 N ATOM 113 CA ARG A 8 11.113 -7.982 -1.710 1.00 21.05 C ATOM 114 C ARG A 8 12.524 -8.558 -1.782 1.00 3.22 C ATOM 115 O ARG A 8 12.895 -9.420 -0.985 1.00 1.31 O ATOM 116 CB ARG A 8 10.177 -8.783 -2.617 1.00 0.42 C ATOM 117 CG ARG A 8 10.560 -10.248 -2.745 1.00 54.04 C ATOM 118 CD ARG A 8 11.480 -10.481 -3.934 1.00 35.44 C ATOM 119 NE ARG A 8 10.744 -10.917 -5.118 1.00 22.12 N ATOM 120 CZ ARG A 8 10.306 -12.159 -5.295 1.00 43.54 C ATOM 121 NH1 ARG A 8 10.528 -13.082 -4.370 1.00 62.04 N ATOM 122 NH2 ARG A 8 9.644 -12.478 -6.400 1.00 65.22 N ATOM 0 H ARG A 8 10.489 -6.352 -2.871 1.00 41.24 H new ATOM 0 HA ARG A 8 10.761 -8.055 -0.681 1.00 21.05 H new ATOM 0 HB2 ARG A 8 9.161 -8.714 -2.228 1.00 0.42 H new ATOM 0 HB3 ARG A 8 10.170 -8.330 -3.608 1.00 0.42 H new ATOM 0 HG2 ARG A 8 11.054 -10.577 -1.831 1.00 54.04 H new ATOM 0 HG3 ARG A 8 9.660 -10.852 -2.856 1.00 54.04 H new ATOM 0 HD2 ARG A 8 12.019 -9.561 -4.161 1.00 35.44 H new ATOM 0 HD3 ARG A 8 12.226 -11.232 -3.674 1.00 35.44 H new ATOM 0 HE ARG A 8 10.556 -10.231 -5.849 1.00 22.12 H new ATOM 0 HH11 ARG A 8 11.036 -12.840 -3.519 1.00 62.04 H new ATOM 0 HH12 ARG A 8 10.191 -14.035 -4.509 1.00 62.04 H new ATOM 0 HH21 ARG A 8 9.471 -11.770 -7.114 1.00 65.22 H new ATOM 0 HH22 ARG A 8 9.308 -13.431 -6.536 1.00 65.22 H new ATOM 136 N TRP A 9 13.305 -8.076 -2.742 1.00 24.13 N ATOM 137 CA TRP A 9 14.676 -8.543 -2.918 1.00 72.53 C ATOM 138 C TRP A 9 15.584 -7.993 -1.824 1.00 32.51 C ATOM 139 O TRP A 9 16.757 -8.354 -1.739 1.00 0.55 O ATOM 140 CB TRP A 9 15.204 -8.130 -4.293 1.00 4.34 C ATOM 141 CG TRP A 9 14.148 -8.115 -5.356 1.00 0.04 C ATOM 142 CD1 TRP A 9 13.446 -7.030 -5.799 1.00 23.41 C ATOM 143 CD2 TRP A 9 13.673 -9.237 -6.107 1.00 72.20 C ATOM 144 NE1 TRP A 9 12.563 -7.411 -6.781 1.00 4.14 N ATOM 145 CE2 TRP A 9 12.683 -8.759 -6.989 1.00 25.43 C ATOM 146 CE3 TRP A 9 13.988 -10.599 -6.123 1.00 10.55 C ATOM 147 CZ2 TRP A 9 12.008 -9.596 -7.873 1.00 64.14 C ATOM 148 CZ3 TRP A 9 13.317 -11.428 -7.001 1.00 12.30 C ATOM 149 CH2 TRP A 9 12.337 -10.924 -7.867 1.00 70.51 C ATOM 0 H TRP A 9 13.013 -7.363 -3.410 1.00 24.13 H new ATOM 0 HA TRP A 9 14.675 -9.631 -2.849 1.00 72.53 H new ATOM 0 HB2 TRP A 9 15.650 -7.138 -4.220 1.00 4.34 H new ATOM 0 HB3 TRP A 9 15.998 -8.815 -4.590 1.00 4.34 H new ATOM 0 HD1 TRP A 9 13.567 -6.022 -5.432 1.00 23.41 H new ATOM 0 HE1 TRP A 9 11.922 -6.790 -7.275 1.00 4.14 H new ATOM 0 HE3 TRP A 9 14.743 -10.996 -5.460 1.00 10.55 H new ATOM 0 HZ2 TRP A 9 11.251 -9.211 -8.540 1.00 64.14 H new ATOM 0 HZ3 TRP A 9 13.551 -12.482 -7.020 1.00 12.30 H new ATOM 0 HH2 TRP A 9 11.831 -11.597 -8.543 1.00 70.51 H new ATOM 160 N GLY A 10 15.033 -7.119 -0.988 1.00 10.44 N ATOM 161 CA GLY A 10 15.808 -6.533 0.090 1.00 24.45 C ATOM 162 C GLY A 10 16.070 -7.515 1.215 1.00 21.15 C ATOM 163 O GLY A 10 17.218 -7.738 1.599 1.00 4.23 O ATOM 0 H GLY A 10 14.063 -6.806 -1.038 1.00 10.44 H new ATOM 0 HA2 GLY A 10 16.759 -6.174 -0.304 1.00 24.45 H new ATOM 0 HA3 GLY A 10 15.278 -5.666 0.485 1.00 24.45 H new ATOM 167 N ARG A 11 15.003 -8.102 1.747 1.00 73.35 N ATOM 168 CA ARG A 11 15.122 -9.063 2.836 1.00 23.24 C ATOM 169 C ARG A 11 15.301 -10.479 2.296 1.00 53.11 C ATOM 170 O ARG A 11 15.958 -11.314 2.918 1.00 42.24 O ATOM 171 CB ARG A 11 13.887 -9.001 3.737 1.00 22.50 C ATOM 172 CG ARG A 11 14.102 -9.622 5.108 1.00 55.20 C ATOM 173 CD ARG A 11 12.795 -10.121 5.704 1.00 73.11 C ATOM 174 NE ARG A 11 13.011 -10.913 6.912 1.00 41.20 N ATOM 175 CZ ARG A 11 13.414 -12.178 6.899 1.00 63.42 C ATOM 176 NH1 ARG A 11 13.644 -12.792 5.746 1.00 21.54 N ATOM 177 NH2 ARG A 11 13.589 -12.832 8.040 1.00 30.22 N ATOM 0 H ARG A 11 14.046 -7.928 1.441 1.00 73.35 H new ATOM 0 HA ARG A 11 16.004 -8.803 3.421 1.00 23.24 H new ATOM 0 HB2 ARG A 11 13.590 -7.960 3.862 1.00 22.50 H new ATOM 0 HB3 ARG A 11 13.060 -9.511 3.242 1.00 22.50 H new ATOM 0 HG2 ARG A 11 14.806 -10.450 5.027 1.00 55.20 H new ATOM 0 HG3 ARG A 11 14.550 -8.886 5.776 1.00 55.20 H new ATOM 0 HD2 ARG A 11 12.155 -9.270 5.938 1.00 73.11 H new ATOM 0 HD3 ARG A 11 12.266 -10.724 4.965 1.00 73.11 H new ATOM 0 HE ARG A 11 12.843 -10.470 7.815 1.00 41.20 H new ATOM 0 HH11 ARG A 11 13.511 -12.292 4.867 1.00 21.54 H new ATOM 0 HH12 ARG A 11 13.954 -13.764 5.739 1.00 21.54 H new ATOM 0 HH21 ARG A 11 13.414 -12.363 8.929 1.00 30.22 H new ATOM 0 HH22 ARG A 11 13.899 -13.804 8.029 1.00 30.22 H new ATOM 191 N PHE A 12 14.710 -10.742 1.135 1.00 63.21 N ATOM 192 CA PHE A 12 14.802 -12.057 0.511 1.00 24.11 C ATOM 193 C PHE A 12 16.252 -12.403 0.182 1.00 11.25 C ATOM 194 O PHE A 12 16.725 -13.499 0.486 1.00 51.13 O ATOM 195 CB PHE A 12 13.954 -12.102 -0.762 1.00 5.23 C ATOM 196 CG PHE A 12 13.826 -13.478 -1.349 1.00 22.55 C ATOM 197 CD1 PHE A 12 13.461 -14.553 -0.554 1.00 21.30 C ATOM 198 CD2 PHE A 12 14.070 -13.698 -2.695 1.00 2.43 C ATOM 199 CE1 PHE A 12 13.343 -15.821 -1.091 1.00 62.14 C ATOM 200 CE2 PHE A 12 13.953 -14.963 -3.238 1.00 25.32 C ATOM 201 CZ PHE A 12 13.588 -16.026 -2.435 1.00 64.21 C ATOM 0 H PHE A 12 14.162 -10.062 0.607 1.00 63.21 H new ATOM 0 HA PHE A 12 14.422 -12.794 1.218 1.00 24.11 H new ATOM 0 HB2 PHE A 12 12.959 -11.717 -0.540 1.00 5.23 H new ATOM 0 HB3 PHE A 12 14.394 -11.438 -1.506 1.00 5.23 H new ATOM 0 HD1 PHE A 12 13.267 -14.398 0.497 1.00 21.30 H new ATOM 0 HD2 PHE A 12 14.355 -12.870 -3.328 1.00 2.43 H new ATOM 0 HE1 PHE A 12 13.060 -16.651 -0.461 1.00 62.14 H new ATOM 0 HE2 PHE A 12 14.147 -15.121 -4.289 1.00 25.32 H new ATOM 0 HZ PHE A 12 13.494 -17.016 -2.857 1.00 64.21 H new ATOM 211 N LEU A 13 16.952 -11.461 -0.440 1.00 12.32 N ATOM 212 CA LEU A 13 18.348 -11.664 -0.811 1.00 72.20 C ATOM 213 C LEU A 13 19.174 -12.100 0.395 1.00 71.22 C ATOM 214 O LEU A 13 20.108 -12.893 0.267 1.00 33.43 O ATOM 215 CB LEU A 13 18.930 -10.381 -1.405 1.00 43.35 C ATOM 216 CG LEU A 13 18.672 -10.154 -2.895 1.00 51.53 C ATOM 217 CD1 LEU A 13 19.847 -10.651 -3.723 1.00 32.11 C ATOM 218 CD2 LEU A 13 17.385 -10.843 -3.325 1.00 11.24 C ATOM 0 H LEU A 13 16.576 -10.549 -0.698 1.00 12.32 H new ATOM 0 HA LEU A 13 18.388 -12.455 -1.560 1.00 72.20 H new ATOM 0 HB2 LEU A 13 18.525 -9.533 -0.853 1.00 43.35 H new ATOM 0 HB3 LEU A 13 20.007 -10.384 -1.240 1.00 43.35 H new ATOM 0 HG LEU A 13 18.562 -9.083 -3.065 1.00 51.53 H new ATOM 0 HD11 LEU A 13 19.645 -10.481 -4.780 1.00 32.11 H new ATOM 0 HD12 LEU A 13 20.749 -10.112 -3.435 1.00 32.11 H new ATOM 0 HD13 LEU A 13 19.990 -11.717 -3.548 1.00 32.11 H new ATOM 0 HD21 LEU A 13 17.218 -10.671 -4.388 1.00 11.24 H new ATOM 0 HD22 LEU A 13 17.466 -11.914 -3.139 1.00 11.24 H new ATOM 0 HD23 LEU A 13 16.548 -10.439 -2.756 1.00 11.24 H new ATOM 230 N LEU A 14 18.823 -11.579 1.565 1.00 2.13 N ATOM 231 CA LEU A 14 19.531 -11.916 2.796 1.00 53.13 C ATOM 232 C LEU A 14 19.486 -13.418 3.056 1.00 71.34 C ATOM 233 O LEU A 14 20.364 -13.969 3.718 1.00 5.03 O ATOM 234 CB LEU A 14 18.921 -11.164 3.980 1.00 3.41 C ATOM 235 CG LEU A 14 18.919 -9.638 3.877 1.00 63.02 C ATOM 236 CD1 LEU A 14 18.383 -9.017 5.157 1.00 32.12 C ATOM 237 CD2 LEU A 14 20.319 -9.122 3.578 1.00 43.15 C ATOM 0 H LEU A 14 18.053 -10.922 1.688 1.00 2.13 H new ATOM 0 HA LEU A 14 20.573 -11.617 2.681 1.00 53.13 H new ATOM 0 HB2 LEU A 14 17.892 -11.501 4.108 1.00 3.41 H new ATOM 0 HB3 LEU A 14 19.463 -11.447 4.882 1.00 3.41 H new ATOM 0 HG LEU A 14 18.263 -9.350 3.055 1.00 63.02 H new ATOM 0 HD11 LEU A 14 18.389 -7.931 5.065 1.00 32.12 H new ATOM 0 HD12 LEU A 14 17.363 -9.361 5.329 1.00 32.12 H new ATOM 0 HD13 LEU A 14 19.012 -9.313 5.996 1.00 32.12 H new ATOM 0 HD21 LEU A 14 20.299 -8.034 3.508 1.00 43.15 H new ATOM 0 HD22 LEU A 14 20.996 -9.422 4.378 1.00 43.15 H new ATOM 0 HD23 LEU A 14 20.667 -9.540 2.633 1.00 43.15 H new ATOM 249 N GLN A 15 18.458 -14.075 2.527 1.00 0.42 N ATOM 250 CA GLN A 15 18.300 -15.514 2.701 1.00 4.32 C ATOM 251 C GLN A 15 19.148 -16.280 1.692 1.00 64.24 C ATOM 252 O GLN A 15 19.239 -17.507 1.747 1.00 42.31 O ATOM 253 CB GLN A 15 16.830 -15.908 2.554 1.00 31.50 C ATOM 254 CG GLN A 15 15.904 -15.173 3.509 1.00 11.41 C ATOM 255 CD GLN A 15 14.491 -15.722 3.491 1.00 0.22 C ATOM 256 OE1 GLN A 15 13.888 -15.882 2.430 1.00 64.55 O ATOM 257 NE2 GLN A 15 13.954 -16.014 4.670 1.00 0.52 N ATOM 0 H GLN A 15 17.723 -13.634 1.975 1.00 0.42 H new ATOM 0 HA GLN A 15 18.639 -15.773 3.704 1.00 4.32 H new ATOM 0 HB2 GLN A 15 16.511 -15.713 1.530 1.00 31.50 H new ATOM 0 HB3 GLN A 15 16.732 -16.981 2.720 1.00 31.50 H new ATOM 0 HG2 GLN A 15 16.303 -15.241 4.521 1.00 11.41 H new ATOM 0 HG3 GLN A 15 15.882 -14.115 3.246 1.00 11.41 H new ATOM 0 HE21 GLN A 15 14.490 -15.866 5.525 1.00 0.52 H new ATOM 0 HE22 GLN A 15 13.006 -16.387 4.720 1.00 0.52 H new ATOM 266 N ARG A 16 19.767 -15.549 0.770 1.00 21.40 N ATOM 267 CA ARG A 16 20.606 -16.161 -0.253 1.00 45.02 C ATOM 268 C ARG A 16 22.035 -15.629 -0.174 1.00 75.22 C ATOM 269 O ARG A 16 22.952 -16.195 -0.766 1.00 63.25 O ATOM 270 CB ARG A 16 20.028 -15.895 -1.644 1.00 52.40 C ATOM 271 CG ARG A 16 18.549 -15.543 -1.631 1.00 42.14 C ATOM 272 CD ARG A 16 17.899 -15.820 -2.978 1.00 42.30 C ATOM 273 NE ARG A 16 17.593 -17.236 -3.157 1.00 62.43 N ATOM 274 CZ ARG A 16 16.915 -17.716 -4.193 1.00 74.25 C ATOM 275 NH1 ARG A 16 16.474 -16.897 -5.138 1.00 61.14 N ATOM 276 NH2 ARG A 16 16.676 -19.018 -4.286 1.00 72.22 N ATOM 0 H ARG A 16 19.703 -14.533 0.711 1.00 21.40 H new ATOM 0 HA ARG A 16 20.626 -17.236 -0.075 1.00 45.02 H new ATOM 0 HB2 ARG A 16 20.583 -15.080 -2.109 1.00 52.40 H new ATOM 0 HB3 ARG A 16 20.177 -16.778 -2.265 1.00 52.40 H new ATOM 0 HG2 ARG A 16 18.043 -16.119 -0.856 1.00 42.14 H new ATOM 0 HG3 ARG A 16 18.427 -14.490 -1.376 1.00 42.14 H new ATOM 0 HD2 ARG A 16 16.982 -15.237 -3.065 1.00 42.30 H new ATOM 0 HD3 ARG A 16 18.564 -15.489 -3.776 1.00 42.30 H new ATOM 0 HE ARG A 16 17.918 -17.893 -2.447 1.00 62.43 H new ATOM 0 HH11 ARG A 16 16.655 -15.896 -5.070 1.00 61.14 H new ATOM 0 HH12 ARG A 16 15.954 -17.268 -5.933 1.00 61.14 H new ATOM 0 HH21 ARG A 16 17.013 -19.651 -3.561 1.00 72.22 H new ATOM 0 HH22 ARG A 16 16.155 -19.385 -5.082 1.00 72.22 H new ATOM 290 N GLY A 17 22.214 -14.536 0.562 1.00 71.33 N ATOM 291 CA GLY A 17 23.532 -13.946 0.704 1.00 10.01 C ATOM 292 C GLY A 17 23.949 -13.802 2.154 1.00 1.42 C ATOM 293 O GLY A 17 25.132 -13.638 2.454 1.00 72.43 O ATOM 0 H GLY A 17 21.470 -14.049 1.062 1.00 71.33 H new ATOM 0 HA2 GLY A 17 24.261 -14.563 0.179 1.00 10.01 H new ATOM 0 HA3 GLY A 17 23.541 -12.966 0.227 1.00 10.01 H new ATOM 297 N SER A 18 22.975 -13.860 3.057 1.00 23.21 N ATOM 298 CA SER A 18 23.247 -13.729 4.484 1.00 71.22 C ATOM 299 C SER A 18 22.874 -15.008 5.227 1.00 32.04 C ATOM 300 O SER A 18 23.264 -15.206 6.378 1.00 14.22 O ATOM 301 CB SER A 18 22.474 -12.544 5.065 1.00 52.21 C ATOM 302 OG SER A 18 22.339 -11.505 4.110 1.00 22.31 O ATOM 0 H SER A 18 21.991 -13.997 2.826 1.00 23.21 H new ATOM 0 HA SER A 18 24.315 -13.554 4.611 1.00 71.22 H new ATOM 0 HB2 SER A 18 21.487 -12.874 5.390 1.00 52.21 H new ATOM 0 HB3 SER A 18 22.991 -12.166 5.947 1.00 52.21 H new ATOM 0 HG SER A 18 22.759 -10.689 4.453 1.00 22.31 H new ATOM 308 N TRP A 19 22.117 -15.872 4.561 1.00 34.25 N ATOM 309 CA TRP A 19 21.690 -17.133 5.159 1.00 50.34 C ATOM 310 C TRP A 19 22.235 -18.320 4.372 1.00 3.32 C ATOM 311 O TRP A 19 21.572 -18.842 3.476 1.00 54.11 O ATOM 312 CB TRP A 19 20.163 -17.202 5.217 1.00 21.00 C ATOM 313 CG TRP A 19 19.651 -18.393 5.970 1.00 50.42 C ATOM 314 CD1 TRP A 19 19.472 -19.656 5.482 1.00 12.42 C ATOM 315 CD2 TRP A 19 19.250 -18.430 7.344 1.00 63.22 C ATOM 316 NE1 TRP A 19 18.984 -20.476 6.470 1.00 32.24 N ATOM 317 CE2 TRP A 19 18.840 -19.749 7.622 1.00 0.21 C ATOM 318 CE3 TRP A 19 19.200 -17.479 8.367 1.00 60.34 C ATOM 319 CZ2 TRP A 19 18.385 -20.137 8.880 1.00 43.24 C ATOM 320 CZ3 TRP A 19 18.748 -17.866 9.614 1.00 42.01 C ATOM 321 CH2 TRP A 19 18.346 -19.185 9.862 1.00 25.22 C ATOM 0 H TRP A 19 21.786 -15.723 3.608 1.00 34.25 H new ATOM 0 HA TRP A 19 22.088 -17.179 6.173 1.00 50.34 H new ATOM 0 HB2 TRP A 19 19.783 -16.294 5.685 1.00 21.00 H new ATOM 0 HB3 TRP A 19 19.769 -17.226 4.201 1.00 21.00 H new ATOM 0 HD1 TRP A 19 19.683 -19.964 4.469 1.00 12.42 H new ATOM 0 HE1 TRP A 19 18.764 -21.466 6.363 1.00 32.24 H new ATOM 0 HE3 TRP A 19 19.509 -16.460 8.186 1.00 60.34 H new ATOM 0 HZ2 TRP A 19 18.074 -21.153 9.073 1.00 43.24 H new ATOM 0 HZ3 TRP A 19 18.704 -17.139 10.411 1.00 42.01 H new ATOM 0 HH2 TRP A 19 17.998 -19.456 10.848 1.00 25.22 H new ATOM 332 N THR A 20 23.449 -18.743 4.713 1.00 52.32 N ATOM 333 CA THR A 20 24.083 -19.868 4.038 1.00 44.22 C ATOM 334 C THR A 20 23.962 -21.144 4.863 1.00 53.31 C ATOM 335 O THR A 20 24.510 -22.184 4.500 1.00 10.34 O ATOM 336 CB THR A 20 25.573 -19.589 3.761 1.00 71.21 C ATOM 337 OG1 THR A 20 26.158 -20.698 3.069 1.00 42.21 O ATOM 338 CG2 THR A 20 26.327 -19.339 5.058 1.00 30.32 C ATOM 0 H THR A 20 24.012 -18.323 5.453 1.00 52.32 H new ATOM 0 HA THR A 20 23.563 -20.001 3.090 1.00 44.22 H new ATOM 0 HB THR A 20 25.644 -18.696 3.141 1.00 71.21 H new ATOM 0 HG1 THR A 20 25.745 -21.531 3.378 1.00 42.21 H new ATOM 0 HG21 THR A 20 27.376 -19.144 4.837 1.00 30.32 H new ATOM 0 HG22 THR A 20 25.898 -18.477 5.568 1.00 30.32 H new ATOM 0 HG23 THR A 20 26.248 -20.217 5.700 1.00 30.32 H new ATOM 346 N GLY A 21 23.238 -21.057 5.975 1.00 22.22 N ATOM 347 CA GLY A 21 23.057 -22.213 6.834 1.00 2.11 C ATOM 348 C GLY A 21 24.374 -22.821 7.273 1.00 5.12 C ATOM 349 O GLY A 21 25.452 -22.349 6.910 1.00 1.03 O ATOM 0 H GLY A 21 22.774 -20.207 6.296 1.00 22.22 H new ATOM 0 HA2 GLY A 21 22.484 -21.922 7.714 1.00 2.11 H new ATOM 0 HA3 GLY A 21 22.471 -22.966 6.307 1.00 2.11 H new ATOM 353 N PRO A 22 24.298 -23.893 8.075 1.00 74.51 N ATOM 354 CA PRO A 22 25.484 -24.589 8.582 1.00 31.24 C ATOM 355 C PRO A 22 26.229 -25.341 7.485 1.00 72.13 C ATOM 356 O PRO A 22 25.617 -26.016 6.656 1.00 12.42 O ATOM 357 CB PRO A 22 24.909 -25.570 9.607 1.00 73.21 C ATOM 358 CG PRO A 22 23.506 -25.803 9.162 1.00 11.14 C ATOM 359 CD PRO A 22 23.047 -24.510 8.547 1.00 15.14 C ATOM 0 HA PRO A 22 26.215 -23.896 8.998 1.00 31.24 H new ATOM 0 HB2 PRO A 22 25.478 -26.500 9.627 1.00 73.21 H new ATOM 0 HB3 PRO A 22 24.941 -25.154 10.614 1.00 73.21 H new ATOM 0 HG2 PRO A 22 23.456 -26.618 8.440 1.00 11.14 H new ATOM 0 HG3 PRO A 22 22.871 -26.082 10.003 1.00 11.14 H new ATOM 0 HD2 PRO A 22 22.349 -24.680 7.727 1.00 15.14 H new ATOM 0 HD3 PRO A 22 22.537 -23.878 9.274 1.00 15.14 H new ATOM 367 N ARG A 23 27.552 -25.221 7.485 1.00 43.12 N ATOM 368 CA ARG A 23 28.380 -25.889 6.488 1.00 23.10 C ATOM 369 C ARG A 23 28.201 -27.403 6.558 1.00 14.33 C ATOM 370 O ARG A 23 28.080 -27.974 7.643 1.00 42.21 O ATOM 371 CB ARG A 23 29.853 -25.529 6.693 1.00 31.52 C ATOM 372 CG ARG A 23 30.212 -24.134 6.210 1.00 42.03 C ATOM 373 CD ARG A 23 29.892 -23.081 7.259 1.00 30.12 C ATOM 374 NE ARG A 23 30.468 -21.781 6.924 1.00 33.51 N ATOM 375 CZ ARG A 23 30.632 -20.801 7.806 1.00 64.45 C ATOM 376 NH1 ARG A 23 30.267 -20.973 9.069 1.00 42.25 N ATOM 377 NH2 ARG A 23 31.164 -19.647 7.424 1.00 12.12 N ATOM 0 H ARG A 23 28.074 -24.667 8.164 1.00 43.12 H new ATOM 0 HA ARG A 23 28.063 -25.548 5.502 1.00 23.10 H new ATOM 0 HB2 ARG A 23 30.094 -25.610 7.753 1.00 31.52 H new ATOM 0 HB3 ARG A 23 30.472 -26.256 6.168 1.00 31.52 H new ATOM 0 HG2 ARG A 23 31.273 -24.095 5.966 1.00 42.03 H new ATOM 0 HG3 ARG A 23 29.665 -23.913 5.293 1.00 42.03 H new ATOM 0 HD2 ARG A 23 28.811 -22.984 7.357 1.00 30.12 H new ATOM 0 HD3 ARG A 23 30.272 -23.407 8.227 1.00 30.12 H new ATOM 0 HE ARG A 23 30.760 -21.617 5.961 1.00 33.51 H new ATOM 0 HH11 ARG A 23 29.859 -21.860 9.366 1.00 42.25 H new ATOM 0 HH12 ARG A 23 30.394 -20.219 9.744 1.00 42.25 H new ATOM 0 HH21 ARG A 23 31.447 -19.512 6.453 1.00 12.12 H new ATOM 0 HH22 ARG A 23 31.290 -18.895 8.101 1.00 12.12 H new ATOM 391 N CYS A 24 28.183 -28.046 5.396 1.00 1.41 N ATOM 392 CA CYS A 24 28.017 -29.493 5.325 1.00 32.03 C ATOM 393 C CYS A 24 29.318 -30.208 5.674 1.00 4.50 C ATOM 394 O CYS A 24 29.460 -31.408 5.443 1.00 41.21 O ATOM 395 CB CYS A 24 27.553 -29.906 3.928 1.00 74.21 C ATOM 396 SG CYS A 24 26.779 -31.539 3.860 1.00 55.21 S ATOM 0 H CYS A 24 28.281 -27.588 4.490 1.00 1.41 H new ATOM 0 HA CYS A 24 27.259 -29.783 6.052 1.00 32.03 H new ATOM 0 HB2 CYS A 24 26.845 -29.164 3.558 1.00 74.21 H new ATOM 0 HB3 CYS A 24 28.409 -29.893 3.254 1.00 74.21 H new ATOM 0 HG CYS A 24 27.491 -32.385 4.544 1.00 55.21 H new TER 402 CYS A 24