USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 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 Single : A 1 SER N :NH3+ -144:sc= 0.135 (180deg=0) USER MOD Single : A 1 SER OG : rot 43:sc= 0.0892 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot -32:sc= 0.0289 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0144 K(o=-0.014,f=-0.99) USER MOD Single : A 18 SER OG : rot -170:sc= -0.792 USER MOD Single : A 20 THR OG1 : rot -46:sc= 1.01 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.950 -2.589 -7.032 1.00 23.41 N ATOM 2 CA SER A 1 2.956 -3.194 -6.166 1.00 41.50 C ATOM 3 C SER A 1 3.185 -2.340 -4.922 1.00 62.51 C ATOM 4 O SER A 1 3.468 -1.146 -5.019 1.00 20.25 O ATOM 5 CB SER A 1 4.272 -3.372 -6.925 1.00 62.32 C ATOM 6 OG SER A 1 4.560 -2.236 -7.721 1.00 41.15 O ATOM 0 H1 SER A 1 1.378 -3.336 -7.474 1.00 23.41 H new ATOM 0 H2 SER A 1 1.334 -1.969 -6.468 1.00 23.41 H new ATOM 0 H3 SER A 1 2.420 -2.029 -7.772 1.00 23.41 H new ATOM 0 HA SER A 1 2.590 -4.172 -5.853 1.00 41.50 H new ATOM 0 HB2 SER A 1 5.084 -3.539 -6.217 1.00 62.32 H new ATOM 0 HB3 SER A 1 4.213 -4.258 -7.558 1.00 62.32 H new ATOM 0 HG SER A 1 4.372 -1.422 -7.209 1.00 41.15 H new ATOM 12 N ARG A 2 3.061 -2.963 -3.754 1.00 52.24 N ATOM 13 CA ARG A 2 3.253 -2.262 -2.491 1.00 12.33 C ATOM 14 C ARG A 2 4.643 -2.534 -1.923 1.00 72.43 C ATOM 15 O ARG A 2 4.804 -2.739 -0.720 1.00 71.33 O ATOM 16 CB ARG A 2 2.186 -2.686 -1.480 1.00 75.22 C ATOM 17 CG ARG A 2 0.776 -2.276 -1.874 1.00 41.42 C ATOM 18 CD ARG A 2 -0.182 -3.455 -1.825 1.00 71.42 C ATOM 19 NE ARG A 2 -1.521 -3.056 -1.400 1.00 40.25 N ATOM 20 CZ ARG A 2 -1.829 -2.730 -0.150 1.00 44.30 C ATOM 21 NH1 ARG A 2 -0.897 -2.755 0.793 1.00 34.35 N ATOM 22 NH2 ARG A 2 -3.070 -2.376 0.159 1.00 62.44 N ATOM 0 H ARG A 2 2.829 -3.951 -3.657 1.00 52.24 H new ATOM 0 HA ARG A 2 3.160 -1.193 -2.681 1.00 12.33 H new ATOM 0 HB2 ARG A 2 2.220 -3.769 -1.361 1.00 75.22 H new ATOM 0 HB3 ARG A 2 2.424 -2.251 -0.509 1.00 75.22 H new ATOM 0 HG2 ARG A 2 0.424 -1.492 -1.204 1.00 41.42 H new ATOM 0 HG3 ARG A 2 0.786 -1.856 -2.880 1.00 41.42 H new ATOM 0 HD2 ARG A 2 -0.238 -3.918 -2.810 1.00 71.42 H new ATOM 0 HD3 ARG A 2 0.206 -4.209 -1.140 1.00 71.42 H new ATOM 0 HE ARG A 2 -2.260 -3.026 -2.102 1.00 40.25 H new ATOM 0 HH11 ARG A 2 0.058 -3.025 0.559 1.00 34.35 H new ATOM 0 HH12 ARG A 2 -1.135 -2.504 1.753 1.00 34.35 H new ATOM 0 HH21 ARG A 2 -3.789 -2.354 -0.564 1.00 62.44 H new ATOM 0 HH22 ARG A 2 -3.305 -2.126 1.120 1.00 62.44 H new ATOM 36 N SER A 3 5.644 -2.536 -2.798 1.00 54.31 N ATOM 37 CA SER A 3 7.019 -2.787 -2.385 1.00 63.53 C ATOM 38 C SER A 3 7.161 -4.185 -1.789 1.00 55.23 C ATOM 39 O SER A 3 8.056 -4.441 -0.984 1.00 52.41 O ATOM 40 CB SER A 3 7.468 -1.738 -1.366 1.00 65.34 C ATOM 41 OG SER A 3 7.107 -0.434 -1.785 1.00 15.45 O ATOM 0 H SER A 3 5.528 -2.367 -3.797 1.00 54.31 H new ATOM 0 HA SER A 3 7.655 -2.721 -3.268 1.00 63.53 H new ATOM 0 HB2 SER A 3 7.016 -1.950 -0.397 1.00 65.34 H new ATOM 0 HB3 SER A 3 8.548 -1.795 -1.233 1.00 65.34 H new ATOM 0 HG SER A 3 7.403 0.218 -1.116 1.00 15.45 H new ATOM 47 N SER A 4 6.270 -5.086 -2.191 1.00 55.52 N ATOM 48 CA SER A 4 6.291 -6.456 -1.695 1.00 22.52 C ATOM 49 C SER A 4 7.046 -7.370 -2.655 1.00 62.24 C ATOM 50 O SER A 4 7.421 -8.489 -2.301 1.00 42.24 O ATOM 51 CB SER A 4 4.865 -6.972 -1.497 1.00 75.55 C ATOM 52 OG SER A 4 4.850 -8.136 -0.689 1.00 3.14 O ATOM 0 H SER A 4 5.524 -4.891 -2.859 1.00 55.52 H new ATOM 0 HA SER A 4 6.807 -6.460 -0.735 1.00 22.52 H new ATOM 0 HB2 SER A 4 4.256 -6.196 -1.033 1.00 75.55 H new ATOM 0 HB3 SER A 4 4.417 -7.193 -2.466 1.00 75.55 H new ATOM 0 HG SER A 4 5.671 -8.650 -0.840 1.00 3.14 H new ATOM 58 N LEU A 5 7.266 -6.886 -3.873 1.00 11.13 N ATOM 59 CA LEU A 5 7.976 -7.658 -4.886 1.00 44.45 C ATOM 60 C LEU A 5 9.229 -6.922 -5.353 1.00 15.23 C ATOM 61 O LEU A 5 10.308 -7.508 -5.442 1.00 54.41 O ATOM 62 CB LEU A 5 7.060 -7.935 -6.079 1.00 62.25 C ATOM 63 CG LEU A 5 5.604 -8.261 -5.746 1.00 11.21 C ATOM 64 CD1 LEU A 5 4.694 -7.111 -6.149 1.00 71.13 C ATOM 65 CD2 LEU A 5 5.175 -9.549 -6.433 1.00 32.35 C ATOM 0 H LEU A 5 6.963 -5.963 -4.182 1.00 11.13 H new ATOM 0 HA LEU A 5 8.278 -8.605 -4.440 1.00 44.45 H new ATOM 0 HB2 LEU A 5 7.076 -7.064 -6.733 1.00 62.25 H new ATOM 0 HB3 LEU A 5 7.477 -8.767 -6.646 1.00 62.25 H new ATOM 0 HG LEU A 5 5.521 -8.403 -4.668 1.00 11.21 H new ATOM 0 HD11 LEU A 5 3.662 -7.361 -5.904 1.00 71.13 H new ATOM 0 HD12 LEU A 5 4.986 -6.210 -5.610 1.00 71.13 H new ATOM 0 HD13 LEU A 5 4.781 -6.937 -7.222 1.00 71.13 H new ATOM 0 HD21 LEU A 5 4.136 -9.765 -6.185 1.00 32.35 H new ATOM 0 HD22 LEU A 5 5.274 -9.436 -7.513 1.00 32.35 H new ATOM 0 HD23 LEU A 5 5.807 -10.370 -6.095 1.00 32.35 H new ATOM 77 N ARG A 6 9.077 -5.635 -5.646 1.00 42.55 N ATOM 78 CA ARG A 6 10.196 -4.818 -6.102 1.00 71.34 C ATOM 79 C ARG A 6 11.107 -4.445 -4.937 1.00 24.42 C ATOM 80 O ARG A 6 12.150 -3.820 -5.127 1.00 1.52 O ATOM 81 CB ARG A 6 9.684 -3.551 -6.789 1.00 14.22 C ATOM 82 CG ARG A 6 9.684 -3.637 -8.306 1.00 60.43 C ATOM 83 CD ARG A 6 11.098 -3.722 -8.859 1.00 61.11 C ATOM 84 NE ARG A 6 11.115 -3.745 -10.319 1.00 75.43 N ATOM 85 CZ ARG A 6 12.212 -3.953 -11.039 1.00 12.43 C ATOM 86 NH1 ARG A 6 13.375 -4.154 -10.436 1.00 5.20 N ATOM 87 NH2 ARG A 6 12.146 -3.959 -12.364 1.00 23.40 N ATOM 0 H ARG A 6 8.191 -5.135 -5.576 1.00 42.55 H new ATOM 0 HA ARG A 6 10.772 -5.404 -6.818 1.00 71.34 H new ATOM 0 HB2 ARG A 6 8.670 -3.346 -6.445 1.00 14.22 H new ATOM 0 HB3 ARG A 6 10.301 -2.707 -6.482 1.00 14.22 H new ATOM 0 HG2 ARG A 6 9.115 -4.512 -8.622 1.00 60.43 H new ATOM 0 HG3 ARG A 6 9.182 -2.763 -8.721 1.00 60.43 H new ATOM 0 HD2 ARG A 6 11.678 -2.870 -8.503 1.00 61.11 H new ATOM 0 HD3 ARG A 6 11.583 -4.620 -8.477 1.00 61.11 H new ATOM 0 HE ARG A 6 10.236 -3.593 -10.813 1.00 75.43 H new ATOM 0 HH11 ARG A 6 13.429 -4.149 -9.417 1.00 5.20 H new ATOM 0 HH12 ARG A 6 14.216 -4.314 -10.990 1.00 5.20 H new ATOM 0 HH21 ARG A 6 11.252 -3.804 -12.831 1.00 23.40 H new ATOM 0 HH22 ARG A 6 12.989 -4.119 -12.916 1.00 23.40 H new ATOM 101 N SER A 7 10.706 -4.834 -3.731 1.00 0.13 N ATOM 102 CA SER A 7 11.484 -4.537 -2.534 1.00 1.13 C ATOM 103 C SER A 7 11.787 -5.812 -1.752 1.00 52.22 C ATOM 104 O SER A 7 12.592 -5.806 -0.821 1.00 11.41 O ATOM 105 CB SER A 7 10.731 -3.546 -1.643 1.00 65.14 C ATOM 106 OG SER A 7 11.522 -2.401 -1.373 1.00 32.42 O ATOM 0 H SER A 7 9.847 -5.356 -3.557 1.00 0.13 H new ATOM 0 HA SER A 7 12.428 -4.090 -2.846 1.00 1.13 H new ATOM 0 HB2 SER A 7 9.804 -3.245 -2.131 1.00 65.14 H new ATOM 0 HB3 SER A 7 10.455 -4.031 -0.706 1.00 65.14 H new ATOM 0 HG SER A 7 11.018 -1.782 -0.804 1.00 32.42 H new ATOM 112 N ARG A 8 11.135 -6.904 -2.139 1.00 4.23 N ATOM 113 CA ARG A 8 11.333 -8.186 -1.474 1.00 60.54 C ATOM 114 C ARG A 8 12.802 -8.598 -1.514 1.00 33.44 C ATOM 115 O ARG A 8 13.313 -9.201 -0.570 1.00 33.42 O ATOM 116 CB ARG A 8 10.472 -9.265 -2.135 1.00 0.13 C ATOM 117 CG ARG A 8 11.017 -10.673 -1.957 1.00 14.34 C ATOM 118 CD ARG A 8 11.917 -11.072 -3.115 1.00 21.40 C ATOM 119 NE ARG A 8 11.201 -11.852 -4.121 1.00 50.33 N ATOM 120 CZ ARG A 8 10.964 -13.154 -4.011 1.00 22.13 C ATOM 121 NH1 ARG A 8 11.384 -13.819 -2.943 1.00 60.45 N ATOM 122 NH2 ARG A 8 10.306 -13.794 -4.969 1.00 14.42 N ATOM 0 H ARG A 8 10.466 -6.926 -2.909 1.00 4.23 H new ATOM 0 HA ARG A 8 11.032 -8.077 -0.432 1.00 60.54 H new ATOM 0 HB2 ARG A 8 9.465 -9.219 -1.720 1.00 0.13 H new ATOM 0 HB3 ARG A 8 10.388 -9.049 -3.200 1.00 0.13 H new ATOM 0 HG2 ARG A 8 11.576 -10.733 -1.023 1.00 14.34 H new ATOM 0 HG3 ARG A 8 10.189 -11.378 -1.879 1.00 14.34 H new ATOM 0 HD2 ARG A 8 12.331 -10.176 -3.578 1.00 21.40 H new ATOM 0 HD3 ARG A 8 12.758 -11.653 -2.737 1.00 21.40 H new ATOM 0 HE ARG A 8 10.864 -11.370 -4.954 1.00 50.33 H new ATOM 0 HH11 ARG A 8 11.890 -13.330 -2.204 1.00 60.45 H new ATOM 0 HH12 ARG A 8 11.201 -14.819 -2.860 1.00 60.45 H new ATOM 0 HH21 ARG A 8 9.981 -13.286 -5.792 1.00 14.42 H new ATOM 0 HH22 ARG A 8 10.125 -14.794 -4.883 1.00 14.42 H new ATOM 136 N TRP A 9 13.474 -8.269 -2.611 1.00 33.42 N ATOM 137 CA TRP A 9 14.884 -8.606 -2.773 1.00 54.20 C ATOM 138 C TRP A 9 15.760 -7.717 -1.897 1.00 34.33 C ATOM 139 O TRP A 9 16.973 -7.907 -1.821 1.00 52.30 O ATOM 140 CB TRP A 9 15.297 -8.464 -4.239 1.00 25.53 C ATOM 141 CG TRP A 9 14.207 -8.827 -5.201 1.00 43.13 C ATOM 142 CD1 TRP A 9 13.349 -7.969 -5.828 1.00 34.43 C ATOM 143 CD2 TRP A 9 13.858 -10.143 -5.645 1.00 45.31 C ATOM 144 NE1 TRP A 9 12.487 -8.673 -6.634 1.00 52.03 N ATOM 145 CE2 TRP A 9 12.779 -10.008 -6.541 1.00 5.24 C ATOM 146 CE3 TRP A 9 14.354 -11.421 -5.375 1.00 73.20 C ATOM 147 CZ2 TRP A 9 12.189 -11.104 -7.164 1.00 51.54 C ATOM 148 CZ3 TRP A 9 13.766 -12.508 -5.995 1.00 2.43 C ATOM 149 CH2 TRP A 9 12.694 -12.344 -6.881 1.00 52.45 C ATOM 0 H TRP A 9 13.066 -7.770 -3.401 1.00 33.42 H new ATOM 0 HA TRP A 9 15.023 -9.641 -2.462 1.00 54.20 H new ATOM 0 HB2 TRP A 9 15.607 -7.435 -4.424 1.00 25.53 H new ATOM 0 HB3 TRP A 9 16.164 -9.097 -4.428 1.00 25.53 H new ATOM 0 HD1 TRP A 9 13.348 -6.896 -5.708 1.00 34.43 H new ATOM 0 HE1 TRP A 9 11.749 -8.267 -7.209 1.00 52.03 H new ATOM 0 HE3 TRP A 9 15.181 -11.557 -4.695 1.00 73.20 H new ATOM 0 HZ2 TRP A 9 11.362 -10.980 -7.847 1.00 51.54 H new ATOM 0 HZ3 TRP A 9 14.140 -13.501 -5.792 1.00 2.43 H new ATOM 0 HH2 TRP A 9 12.257 -13.213 -7.350 1.00 52.45 H new ATOM 160 N GLY A 10 15.136 -6.747 -1.235 1.00 44.42 N ATOM 161 CA GLY A 10 15.876 -5.844 -0.373 1.00 13.43 C ATOM 162 C GLY A 10 16.324 -6.508 0.914 1.00 13.31 C ATOM 163 O GLY A 10 17.492 -6.419 1.292 1.00 31.12 O ATOM 0 H GLY A 10 14.132 -6.571 -1.280 1.00 44.42 H new ATOM 0 HA2 GLY A 10 16.749 -5.470 -0.908 1.00 13.43 H new ATOM 0 HA3 GLY A 10 15.253 -4.981 -0.136 1.00 13.43 H new ATOM 167 N ARG A 11 15.393 -7.174 1.590 1.00 52.53 N ATOM 168 CA ARG A 11 15.698 -7.853 2.843 1.00 15.33 C ATOM 169 C ARG A 11 15.975 -9.334 2.605 1.00 23.14 C ATOM 170 O ARG A 11 16.839 -9.926 3.253 1.00 33.52 O ATOM 171 CB ARG A 11 14.539 -7.692 3.830 1.00 44.13 C ATOM 172 CG ARG A 11 14.928 -7.959 5.275 1.00 65.15 C ATOM 173 CD ARG A 11 13.968 -7.288 6.243 1.00 10.55 C ATOM 174 NE ARG A 11 12.822 -8.137 6.555 1.00 32.22 N ATOM 175 CZ ARG A 11 11.822 -7.762 7.345 1.00 0.12 C ATOM 176 NH1 ARG A 11 11.827 -6.558 7.900 1.00 4.21 N ATOM 177 NH2 ARG A 11 10.814 -8.592 7.581 1.00 12.31 N ATOM 0 H ARG A 11 14.422 -7.258 1.291 1.00 52.53 H new ATOM 0 HA ARG A 11 16.593 -7.397 3.266 1.00 15.33 H new ATOM 0 HB2 ARG A 11 14.143 -6.680 3.750 1.00 44.13 H new ATOM 0 HB3 ARG A 11 13.735 -8.372 3.547 1.00 44.13 H new ATOM 0 HG2 ARG A 11 14.939 -9.034 5.457 1.00 65.15 H new ATOM 0 HG3 ARG A 11 15.940 -7.595 5.454 1.00 65.15 H new ATOM 0 HD2 ARG A 11 14.496 -7.040 7.164 1.00 10.55 H new ATOM 0 HD3 ARG A 11 13.617 -6.349 5.814 1.00 10.55 H new ATOM 0 HE ARG A 11 12.787 -9.070 6.144 1.00 32.22 H new ATOM 0 HH11 ARG A 11 12.600 -5.917 7.721 1.00 4.21 H new ATOM 0 HH12 ARG A 11 11.058 -6.273 8.506 1.00 4.21 H new ATOM 0 HH21 ARG A 11 10.806 -9.519 7.156 1.00 12.31 H new ATOM 0 HH22 ARG A 11 10.047 -8.303 8.188 1.00 12.31 H new ATOM 191 N PHE A 12 15.237 -9.927 1.673 1.00 43.13 N ATOM 192 CA PHE A 12 15.403 -11.339 1.350 1.00 33.42 C ATOM 193 C PHE A 12 16.862 -11.658 1.036 1.00 34.34 C ATOM 194 O PHE A 12 17.373 -12.715 1.411 1.00 14.41 O ATOM 195 CB PHE A 12 14.519 -11.720 0.161 1.00 55.32 C ATOM 196 CG PHE A 12 14.508 -13.193 -0.131 1.00 74.01 C ATOM 197 CD1 PHE A 12 14.164 -14.105 0.853 1.00 31.34 C ATOM 198 CD2 PHE A 12 14.842 -13.666 -1.390 1.00 53.30 C ATOM 199 CE1 PHE A 12 14.153 -15.462 0.588 1.00 15.21 C ATOM 200 CE2 PHE A 12 14.832 -15.021 -1.661 1.00 54.23 C ATOM 201 CZ PHE A 12 14.488 -15.920 -0.671 1.00 32.02 C ATOM 0 H PHE A 12 14.518 -9.452 1.128 1.00 43.13 H new ATOM 0 HA PHE A 12 15.101 -11.922 2.220 1.00 33.42 H new ATOM 0 HB2 PHE A 12 13.499 -11.389 0.356 1.00 55.32 H new ATOM 0 HB3 PHE A 12 14.864 -11.185 -0.724 1.00 55.32 H new ATOM 0 HD1 PHE A 12 13.901 -13.752 1.839 1.00 31.34 H new ATOM 0 HD2 PHE A 12 15.113 -12.968 -2.168 1.00 53.30 H new ATOM 0 HE1 PHE A 12 13.883 -16.163 1.364 1.00 15.21 H new ATOM 0 HE2 PHE A 12 15.093 -15.377 -2.647 1.00 54.23 H new ATOM 0 HZ PHE A 12 14.481 -16.979 -0.881 1.00 32.02 H new ATOM 211 N LEU A 13 17.527 -10.739 0.346 1.00 15.41 N ATOM 212 CA LEU A 13 18.927 -10.921 -0.020 1.00 0.45 C ATOM 213 C LEU A 13 19.782 -11.190 1.215 1.00 75.11 C ATOM 214 O LEU A 13 20.866 -11.766 1.119 1.00 60.22 O ATOM 215 CB LEU A 13 19.448 -9.684 -0.754 1.00 54.12 C ATOM 216 CG LEU A 13 19.206 -9.649 -2.264 1.00 0.34 C ATOM 217 CD1 LEU A 13 20.433 -10.146 -3.012 1.00 73.33 C ATOM 218 CD2 LEU A 13 17.984 -10.479 -2.628 1.00 13.23 C ATOM 0 H LEU A 13 17.119 -9.860 0.028 1.00 15.41 H new ATOM 0 HA LEU A 13 18.994 -11.784 -0.682 1.00 0.45 H new ATOM 0 HB2 LEU A 13 18.986 -8.802 -0.311 1.00 54.12 H new ATOM 0 HB3 LEU A 13 20.520 -9.605 -0.576 1.00 54.12 H new ATOM 0 HG LEU A 13 19.019 -8.616 -2.559 1.00 0.34 H new ATOM 0 HD11 LEU A 13 20.243 -10.114 -4.085 1.00 73.33 H new ATOM 0 HD12 LEU A 13 21.286 -9.510 -2.776 1.00 73.33 H new ATOM 0 HD13 LEU A 13 20.651 -11.171 -2.712 1.00 73.33 H new ATOM 0 HD21 LEU A 13 17.827 -10.442 -3.706 1.00 13.23 H new ATOM 0 HD22 LEU A 13 18.141 -11.512 -2.319 1.00 13.23 H new ATOM 0 HD23 LEU A 13 17.107 -10.078 -2.120 1.00 13.23 H new ATOM 230 N LEU A 14 19.285 -10.772 2.374 1.00 5.20 N ATOM 231 CA LEU A 14 20.002 -10.970 3.629 1.00 3.01 C ATOM 232 C LEU A 14 20.061 -12.450 3.995 1.00 45.44 C ATOM 233 O LEU A 14 20.956 -12.884 4.720 1.00 40.32 O ATOM 234 CB LEU A 14 19.329 -10.182 4.754 1.00 51.42 C ATOM 235 CG LEU A 14 18.306 -10.949 5.592 1.00 54.22 C ATOM 236 CD1 LEU A 14 18.989 -11.659 6.750 1.00 10.11 C ATOM 237 CD2 LEU A 14 17.223 -10.009 6.104 1.00 64.45 C ATOM 0 H LEU A 14 18.389 -10.294 2.471 1.00 5.20 H new ATOM 0 HA LEU A 14 21.021 -10.606 3.498 1.00 3.01 H new ATOM 0 HB2 LEU A 14 20.105 -9.804 5.420 1.00 51.42 H new ATOM 0 HB3 LEU A 14 18.834 -9.315 4.317 1.00 51.42 H new ATOM 0 HG LEU A 14 17.836 -11.701 4.958 1.00 54.22 H new ATOM 0 HD11 LEU A 14 18.245 -12.199 7.335 1.00 10.11 H new ATOM 0 HD12 LEU A 14 19.726 -12.362 6.362 1.00 10.11 H new ATOM 0 HD13 LEU A 14 19.486 -10.925 7.384 1.00 10.11 H new ATOM 0 HD21 LEU A 14 16.504 -10.572 6.698 1.00 64.45 H new ATOM 0 HD22 LEU A 14 17.676 -9.234 6.722 1.00 64.45 H new ATOM 0 HD23 LEU A 14 16.713 -9.547 5.259 1.00 64.45 H new ATOM 249 N GLN A 15 19.104 -13.218 3.486 1.00 60.42 N ATOM 250 CA GLN A 15 19.049 -14.650 3.758 1.00 12.21 C ATOM 251 C GLN A 15 19.993 -15.416 2.837 1.00 11.23 C ATOM 252 O GLN A 15 20.203 -16.617 3.008 1.00 52.14 O ATOM 253 CB GLN A 15 17.620 -15.168 3.588 1.00 13.12 C ATOM 254 CG GLN A 15 16.596 -14.414 4.421 1.00 0.15 C ATOM 255 CD GLN A 15 15.252 -15.114 4.468 1.00 1.34 C ATOM 256 OE1 GLN A 15 15.179 -16.343 4.469 1.00 51.14 O ATOM 257 NE2 GLN A 15 14.179 -14.333 4.509 1.00 52.24 N ATOM 0 H GLN A 15 18.356 -12.874 2.883 1.00 60.42 H new ATOM 0 HA GLN A 15 19.366 -14.811 4.788 1.00 12.21 H new ATOM 0 HB2 GLN A 15 17.341 -15.101 2.536 1.00 13.12 H new ATOM 0 HB3 GLN A 15 17.590 -16.223 3.859 1.00 13.12 H new ATOM 0 HG2 GLN A 15 16.975 -14.296 5.436 1.00 0.15 H new ATOM 0 HG3 GLN A 15 16.466 -13.413 4.010 1.00 0.15 H new ATOM 0 HE21 GLN A 15 14.286 -13.319 4.506 1.00 52.24 H new ATOM 0 HE22 GLN A 15 13.248 -14.747 4.543 1.00 52.24 H new ATOM 266 N ARG A 16 20.559 -14.713 1.862 1.00 62.34 N ATOM 267 CA ARG A 16 21.480 -15.328 0.913 1.00 52.12 C ATOM 268 C ARG A 16 22.853 -14.667 0.982 1.00 44.11 C ATOM 269 O ARG A 16 23.845 -15.221 0.509 1.00 53.35 O ATOM 270 CB ARG A 16 20.924 -15.226 -0.509 1.00 31.02 C ATOM 271 CG ARG A 16 20.999 -13.825 -1.093 1.00 51.11 C ATOM 272 CD ARG A 16 20.631 -13.816 -2.568 1.00 75.15 C ATOM 273 NE ARG A 16 21.734 -14.269 -3.411 1.00 4.51 N ATOM 274 CZ ARG A 16 21.579 -14.700 -4.658 1.00 15.44 C ATOM 275 NH1 ARG A 16 20.371 -14.736 -5.204 1.00 30.11 N ATOM 276 NH2 ARG A 16 22.632 -15.095 -5.361 1.00 1.21 N ATOM 0 H ARG A 16 20.396 -13.718 1.708 1.00 62.34 H new ATOM 0 HA ARG A 16 21.588 -16.379 1.179 1.00 52.12 H new ATOM 0 HB2 ARG A 16 21.474 -15.910 -1.155 1.00 31.02 H new ATOM 0 HB3 ARG A 16 19.885 -15.555 -0.508 1.00 31.02 H new ATOM 0 HG2 ARG A 16 20.327 -13.165 -0.545 1.00 51.11 H new ATOM 0 HG3 ARG A 16 22.007 -13.430 -0.966 1.00 51.11 H new ATOM 0 HD2 ARG A 16 19.765 -14.458 -2.729 1.00 75.15 H new ATOM 0 HD3 ARG A 16 20.340 -12.808 -2.863 1.00 75.15 H new ATOM 0 HE ARG A 16 22.676 -14.254 -3.021 1.00 4.51 H new ATOM 0 HH11 ARG A 16 19.559 -14.432 -4.666 1.00 30.11 H new ATOM 0 HH12 ARG A 16 20.254 -15.067 -6.162 1.00 30.11 H new ATOM 0 HH21 ARG A 16 23.563 -15.068 -4.944 1.00 1.21 H new ATOM 0 HH22 ARG A 16 22.511 -15.426 -6.318 1.00 1.21 H new ATOM 290 N GLY A 17 22.903 -13.478 1.575 1.00 3.10 N ATOM 291 CA GLY A 17 24.159 -12.761 1.695 1.00 42.34 C ATOM 292 C GLY A 17 24.547 -12.506 3.138 1.00 75.41 C ATOM 293 O GLY A 17 25.708 -12.227 3.436 1.00 33.11 O ATOM 0 H GLY A 17 22.096 -12.999 1.974 1.00 3.10 H new ATOM 0 HA2 GLY A 17 24.948 -13.332 1.206 1.00 42.34 H new ATOM 0 HA3 GLY A 17 24.082 -11.809 1.169 1.00 42.34 H new ATOM 297 N SER A 18 23.571 -12.601 4.036 1.00 25.32 N ATOM 298 CA SER A 18 23.815 -12.374 5.456 1.00 42.02 C ATOM 299 C SER A 18 23.531 -13.636 6.265 1.00 64.13 C ATOM 300 O SER A 18 23.921 -13.741 7.428 1.00 74.43 O ATOM 301 CB SER A 18 22.947 -11.222 5.966 1.00 44.12 C ATOM 302 OG SER A 18 22.730 -10.259 4.949 1.00 12.34 O ATOM 0 H SER A 18 22.605 -12.833 3.806 1.00 25.32 H new ATOM 0 HA SER A 18 24.866 -12.112 5.581 1.00 42.02 H new ATOM 0 HB2 SER A 18 21.990 -11.610 6.314 1.00 44.12 H new ATOM 0 HB3 SER A 18 23.430 -10.750 6.822 1.00 44.12 H new ATOM 0 HG SER A 18 22.311 -9.463 5.337 1.00 12.34 H new ATOM 308 N TRP A 19 22.851 -14.590 5.640 1.00 30.42 N ATOM 309 CA TRP A 19 22.514 -15.846 6.301 1.00 23.23 C ATOM 310 C TRP A 19 23.139 -17.030 5.571 1.00 33.12 C ATOM 311 O TRP A 19 22.501 -17.657 4.724 1.00 23.12 O ATOM 312 CB TRP A 19 20.996 -16.018 6.372 1.00 1.02 C ATOM 313 CG TRP A 19 20.569 -17.190 7.203 1.00 1.12 C ATOM 314 CD1 TRP A 19 20.464 -18.489 6.795 1.00 24.14 C ATOM 315 CD2 TRP A 19 20.188 -17.168 8.583 1.00 32.40 C ATOM 316 NE1 TRP A 19 20.041 -19.277 7.839 1.00 51.43 N ATOM 317 CE2 TRP A 19 19.865 -18.491 8.947 1.00 50.54 C ATOM 318 CE3 TRP A 19 20.090 -16.162 9.547 1.00 14.23 C ATOM 319 CZ2 TRP A 19 19.451 -18.829 10.232 1.00 15.41 C ATOM 320 CZ3 TRP A 19 19.678 -16.499 10.823 1.00 51.14 C ATOM 321 CH2 TRP A 19 19.363 -17.823 11.156 1.00 22.01 C ATOM 0 H TRP A 19 22.522 -14.518 4.677 1.00 30.42 H new ATOM 0 HA TRP A 19 22.916 -15.814 7.314 1.00 23.23 H new ATOM 0 HB2 TRP A 19 20.554 -15.110 6.782 1.00 1.02 H new ATOM 0 HB3 TRP A 19 20.603 -16.136 5.362 1.00 1.02 H new ATOM 0 HD1 TRP A 19 20.681 -18.845 5.799 1.00 24.14 H new ATOM 0 HE1 TRP A 19 19.884 -20.284 7.796 1.00 51.43 H new ATOM 0 HE3 TRP A 19 20.332 -15.139 9.300 1.00 14.23 H new ATOM 0 HZ2 TRP A 19 19.208 -19.849 10.491 1.00 15.41 H new ATOM 0 HZ3 TRP A 19 19.598 -15.729 11.576 1.00 51.14 H new ATOM 0 HH2 TRP A 19 19.044 -18.054 12.162 1.00 22.01 H new ATOM 332 N THR A 20 24.390 -17.332 5.904 1.00 32.51 N ATOM 333 CA THR A 20 25.100 -18.441 5.279 1.00 4.12 C ATOM 334 C THR A 20 25.038 -19.693 6.146 1.00 13.04 C ATOM 335 O THR A 20 26.042 -20.377 6.339 1.00 33.24 O ATOM 336 CB THR A 20 26.576 -18.085 5.017 1.00 60.54 C ATOM 337 OG1 THR A 20 27.244 -19.192 4.400 1.00 2.21 O ATOM 338 CG2 THR A 20 27.283 -17.718 6.312 1.00 10.25 C ATOM 0 H THR A 20 24.932 -16.824 6.603 1.00 32.51 H new ATOM 0 HA THR A 20 24.605 -18.637 4.328 1.00 4.12 H new ATOM 0 HB THR A 20 26.606 -17.224 4.349 1.00 60.54 H new ATOM 0 HG1 THR A 20 27.014 -20.018 4.874 1.00 2.21 H new ATOM 0 HG21 THR A 20 28.323 -17.471 6.101 1.00 10.25 H new ATOM 0 HG22 THR A 20 26.790 -16.858 6.764 1.00 10.25 H new ATOM 0 HG23 THR A 20 27.243 -18.562 7.000 1.00 10.25 H new ATOM 346 N GLY A 21 23.850 -19.988 6.667 1.00 3.11 N ATOM 347 CA GLY A 21 23.679 -21.159 7.508 1.00 51.54 C ATOM 348 C GLY A 21 24.207 -22.422 6.857 1.00 1.31 C ATOM 349 O GLY A 21 24.594 -22.429 5.688 1.00 13.51 O ATOM 0 H GLY A 21 23.004 -19.437 6.522 1.00 3.11 H new ATOM 0 HA2 GLY A 21 24.193 -21.000 8.456 1.00 51.54 H new ATOM 0 HA3 GLY A 21 22.621 -21.287 7.737 1.00 51.54 H new ATOM 353 N PRO A 22 24.230 -23.522 7.624 1.00 40.20 N ATOM 354 CA PRO A 22 24.714 -24.817 7.136 1.00 1.23 C ATOM 355 C PRO A 22 23.776 -25.436 6.106 1.00 52.41 C ATOM 356 O PRO A 22 22.604 -25.683 6.390 1.00 72.55 O ATOM 357 CB PRO A 22 24.761 -25.677 8.402 1.00 61.15 C ATOM 358 CG PRO A 22 23.758 -25.062 9.316 1.00 45.25 C ATOM 359 CD PRO A 22 23.785 -23.586 9.026 1.00 33.51 C ATOM 0 HA PRO A 22 25.674 -24.728 6.628 1.00 1.23 H new ATOM 0 HB2 PRO A 22 24.513 -26.716 8.184 1.00 61.15 H new ATOM 0 HB3 PRO A 22 25.756 -25.673 8.846 1.00 61.15 H new ATOM 0 HG2 PRO A 22 22.765 -25.476 9.141 1.00 45.25 H new ATOM 0 HG3 PRO A 22 24.007 -25.260 10.359 1.00 45.25 H new ATOM 0 HD2 PRO A 22 22.802 -23.133 9.157 1.00 33.51 H new ATOM 0 HD3 PRO A 22 24.470 -23.059 9.690 1.00 33.51 H new ATOM 367 N ARG A 23 24.299 -25.683 4.909 1.00 31.25 N ATOM 368 CA ARG A 23 23.507 -26.273 3.837 1.00 41.34 C ATOM 369 C ARG A 23 24.236 -27.458 3.211 1.00 22.42 C ATOM 370 O ARG A 23 25.463 -27.551 3.277 1.00 14.50 O ATOM 371 CB ARG A 23 23.202 -25.225 2.765 1.00 73.15 C ATOM 372 CG ARG A 23 24.405 -24.857 1.912 1.00 70.42 C ATOM 373 CD ARG A 23 24.303 -23.433 1.389 1.00 71.21 C ATOM 374 NE ARG A 23 25.580 -22.946 0.876 1.00 5.51 N ATOM 375 CZ ARG A 23 25.763 -21.717 0.405 1.00 14.12 C ATOM 376 NH1 ARG A 23 24.755 -20.856 0.383 1.00 54.24 N ATOM 377 NH2 ARG A 23 26.955 -21.347 -0.044 1.00 62.20 N ATOM 0 H ARG A 23 25.267 -25.484 4.658 1.00 31.25 H new ATOM 0 HA ARG A 23 22.570 -26.630 4.265 1.00 41.34 H new ATOM 0 HB2 ARG A 23 22.409 -25.600 2.117 1.00 73.15 H new ATOM 0 HB3 ARG A 23 22.820 -24.325 3.247 1.00 73.15 H new ATOM 0 HG2 ARG A 23 25.316 -24.965 2.500 1.00 70.42 H new ATOM 0 HG3 ARG A 23 24.483 -25.549 1.073 1.00 70.42 H new ATOM 0 HD2 ARG A 23 23.554 -23.390 0.598 1.00 71.21 H new ATOM 0 HD3 ARG A 23 23.960 -22.777 2.189 1.00 71.21 H new ATOM 0 HE ARG A 23 26.376 -23.584 0.879 1.00 5.51 H new ATOM 0 HH11 ARG A 23 23.837 -21.137 0.728 1.00 54.24 H new ATOM 0 HH12 ARG A 23 24.898 -19.913 0.021 1.00 54.24 H new ATOM 0 HH21 ARG A 23 27.733 -22.006 -0.028 1.00 62.20 H new ATOM 0 HH22 ARG A 23 27.093 -20.403 -0.405 1.00 62.20 H new ATOM 391 N CYS A 24 23.474 -28.362 2.606 1.00 30.41 N ATOM 392 CA CYS A 24 24.047 -29.543 1.970 1.00 62.30 C ATOM 393 C CYS A 24 24.589 -29.206 0.585 1.00 41.41 C ATOM 394 O CYS A 24 24.028 -28.373 -0.126 1.00 54.10 O ATOM 395 CB CYS A 24 22.998 -30.651 1.864 1.00 21.13 C ATOM 396 SG CYS A 24 22.764 -31.594 3.389 1.00 24.22 S ATOM 0 H CYS A 24 22.458 -28.300 2.542 1.00 30.41 H new ATOM 0 HA CYS A 24 24.873 -29.893 2.589 1.00 62.30 H new ATOM 0 HB2 CYS A 24 22.045 -30.208 1.574 1.00 21.13 H new ATOM 0 HB3 CYS A 24 23.287 -31.336 1.067 1.00 21.13 H new ATOM 0 HG CYS A 24 21.856 -32.506 3.201 1.00 24.22 H new TER 402 CYS A 24