USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 203 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 15 ASN : amide:sc= -1.22 K(o=-2.4,f=-4.2) USER MOD Set 1.2: A 18 GLN : amide:sc= -1.16 K(o=-2.4,f=-3.9) USER MOD Single : A 1 ALA N :NH3+ -117:sc= 0.0647 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -1.11 K(o=-1.1,f=-5.3!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.167 8.115 -9.014 1.00 13.21 N ATOM 2 CA ALA A 1 0.898 7.317 -9.990 1.00 74.13 C ATOM 3 C ALA A 1 0.366 5.889 -10.040 1.00 74.33 C ATOM 4 O ALA A 1 -0.281 5.424 -9.102 1.00 3.01 O ATOM 5 CB ALA A 1 2.384 7.317 -9.666 1.00 1.51 C ATOM 0 H1 ALA A 1 -0.325 8.892 -9.500 1.00 13.21 H new ATOM 0 H2 ALA A 1 -0.529 7.515 -8.527 1.00 13.21 H new ATOM 0 H3 ALA A 1 0.833 8.508 -8.318 1.00 13.21 H new ATOM 0 HA ALA A 1 0.752 7.767 -10.972 1.00 74.13 H new ATOM 0 HB1 ALA A 1 2.917 6.717 -10.403 1.00 1.51 H new ATOM 0 HB2 ALA A 1 2.761 8.339 -9.689 1.00 1.51 H new ATOM 0 HB3 ALA A 1 2.540 6.895 -8.673 1.00 1.51 H new ATOM 11 N MET A 2 0.641 5.198 -11.142 1.00 23.24 N ATOM 12 CA MET A 2 0.190 3.822 -11.313 1.00 22.41 C ATOM 13 C MET A 2 1.375 2.861 -11.345 1.00 51.23 C ATOM 14 O MET A 2 2.188 2.894 -12.269 1.00 5.24 O ATOM 15 CB MET A 2 -0.626 3.686 -12.600 1.00 12.34 C ATOM 16 CG MET A 2 0.009 4.373 -13.797 1.00 40.55 C ATOM 17 SD MET A 2 -0.452 3.607 -15.363 1.00 63.21 S ATOM 18 CE MET A 2 1.138 3.001 -15.924 1.00 32.31 C ATOM 0 H MET A 2 1.174 5.568 -11.929 1.00 23.24 H new ATOM 0 HA MET A 2 -0.441 3.565 -10.462 1.00 22.41 H new ATOM 0 HB2 MET A 2 -0.758 2.628 -12.827 1.00 12.34 H new ATOM 0 HB3 MET A 2 -1.619 4.104 -12.437 1.00 12.34 H new ATOM 0 HG2 MET A 2 -0.288 5.422 -13.809 1.00 40.55 H new ATOM 0 HG3 MET A 2 1.094 4.350 -13.691 1.00 40.55 H new ATOM 0 HE1 MET A 2 1.018 2.500 -16.885 1.00 32.31 H new ATOM 0 HE2 MET A 2 1.828 3.838 -16.034 1.00 32.31 H new ATOM 0 HE3 MET A 2 1.537 2.296 -15.195 1.00 32.31 H new ATOM 28 N VAL A 3 1.466 2.007 -10.331 1.00 61.52 N ATOM 29 CA VAL A 3 2.551 1.036 -10.244 1.00 50.44 C ATOM 30 C VAL A 3 2.167 -0.278 -10.914 1.00 24.51 C ATOM 31 O VAL A 3 1.000 -0.669 -10.914 1.00 61.42 O ATOM 32 CB VAL A 3 2.941 0.760 -8.780 1.00 74.41 C ATOM 33 CG1 VAL A 3 3.339 2.050 -8.080 1.00 53.13 C ATOM 34 CG2 VAL A 3 1.798 0.076 -8.045 1.00 74.33 C ATOM 0 H VAL A 3 0.802 1.967 -9.558 1.00 61.52 H new ATOM 0 HA VAL A 3 3.406 1.469 -10.764 1.00 50.44 H new ATOM 0 HB VAL A 3 3.801 0.091 -8.772 1.00 74.41 H new ATOM 0 HG11 VAL A 3 3.611 1.834 -7.047 1.00 53.13 H new ATOM 0 HG12 VAL A 3 4.191 2.495 -8.594 1.00 53.13 H new ATOM 0 HG13 VAL A 3 2.501 2.747 -8.097 1.00 53.13 H new ATOM 0 HG21 VAL A 3 2.090 -0.112 -7.012 1.00 74.33 H new ATOM 0 HG22 VAL A 3 0.918 0.719 -8.062 1.00 74.33 H new ATOM 0 HG23 VAL A 3 1.565 -0.870 -8.534 1.00 74.33 H new ATOM 44 N SER A 4 3.158 -0.957 -11.483 1.00 61.34 N ATOM 45 CA SER A 4 2.924 -2.228 -12.160 1.00 2.20 C ATOM 46 C SER A 4 3.738 -3.345 -11.514 1.00 32.10 C ATOM 47 O SER A 4 4.467 -4.067 -12.192 1.00 64.34 O ATOM 48 CB SER A 4 3.282 -2.113 -13.643 1.00 75.32 C ATOM 49 OG SER A 4 4.391 -1.253 -13.836 1.00 13.55 O ATOM 0 H SER A 4 4.130 -0.649 -11.489 1.00 61.34 H new ATOM 0 HA SER A 4 1.866 -2.472 -12.067 1.00 2.20 H new ATOM 0 HB2 SER A 4 3.511 -3.101 -14.043 1.00 75.32 H new ATOM 0 HB3 SER A 4 2.424 -1.735 -14.199 1.00 75.32 H new ATOM 0 HG SER A 4 4.600 -1.198 -14.792 1.00 13.55 H new ATOM 55 N GLU A 5 3.606 -3.480 -10.198 1.00 52.10 N ATOM 56 CA GLU A 5 4.329 -4.508 -9.460 1.00 23.51 C ATOM 57 C GLU A 5 3.820 -5.900 -9.825 1.00 44.02 C ATOM 58 O GLU A 5 4.588 -6.862 -9.871 1.00 13.31 O ATOM 59 CB GLU A 5 4.188 -4.281 -7.953 1.00 60.14 C ATOM 60 CG GLU A 5 2.766 -4.448 -7.443 1.00 45.13 C ATOM 61 CD GLU A 5 2.644 -4.172 -5.957 1.00 52.03 C ATOM 62 OE1 GLU A 5 3.603 -4.474 -5.217 1.00 65.02 O ATOM 63 OE2 GLU A 5 1.589 -3.655 -5.534 1.00 51.34 O ATOM 0 H GLU A 5 3.005 -2.890 -9.622 1.00 52.10 H new ATOM 0 HA GLU A 5 5.382 -4.441 -9.733 1.00 23.51 H new ATOM 0 HB2 GLU A 5 4.838 -4.979 -7.426 1.00 60.14 H new ATOM 0 HB3 GLU A 5 4.536 -3.277 -7.711 1.00 60.14 H new ATOM 0 HG2 GLU A 5 2.106 -3.774 -7.989 1.00 45.13 H new ATOM 0 HG3 GLU A 5 2.427 -5.463 -7.649 1.00 45.13 H new ATOM 70 N PHE A 6 2.521 -5.999 -10.084 1.00 73.00 N ATOM 71 CA PHE A 6 1.908 -7.272 -10.444 1.00 33.42 C ATOM 72 C PHE A 6 2.053 -7.543 -11.939 1.00 14.44 C ATOM 73 O PHE A 6 2.157 -8.693 -12.366 1.00 33.21 O ATOM 74 CB PHE A 6 0.428 -7.278 -10.054 1.00 61.50 C ATOM 75 CG PHE A 6 -0.410 -6.334 -10.867 1.00 40.03 C ATOM 76 CD1 PHE A 6 -1.002 -6.753 -12.048 1.00 33.24 C ATOM 77 CD2 PHE A 6 -0.605 -5.027 -10.452 1.00 1.42 C ATOM 78 CE1 PHE A 6 -1.774 -5.887 -12.798 1.00 55.33 C ATOM 79 CE2 PHE A 6 -1.376 -4.156 -11.198 1.00 13.20 C ATOM 80 CZ PHE A 6 -1.961 -4.586 -12.373 1.00 42.03 C ATOM 0 H PHE A 6 1.872 -5.213 -10.051 1.00 73.00 H new ATOM 0 HA PHE A 6 2.424 -8.062 -9.898 1.00 33.42 H new ATOM 0 HB2 PHE A 6 0.035 -8.289 -10.166 1.00 61.50 H new ATOM 0 HB3 PHE A 6 0.337 -7.016 -9.000 1.00 61.50 H new ATOM 0 HD1 PHE A 6 -0.858 -7.769 -12.386 1.00 33.24 H new ATOM 0 HD2 PHE A 6 -0.149 -4.685 -9.535 1.00 1.42 H new ATOM 0 HE1 PHE A 6 -2.231 -6.227 -13.716 1.00 55.33 H new ATOM 0 HE2 PHE A 6 -1.521 -3.140 -10.862 1.00 13.20 H new ATOM 0 HZ PHE A 6 -2.563 -3.907 -12.958 1.00 42.03 H new ATOM 90 N LEU A 7 2.058 -6.475 -12.729 1.00 12.12 N ATOM 91 CA LEU A 7 2.189 -6.595 -14.177 1.00 23.23 C ATOM 92 C LEU A 7 3.647 -6.805 -14.576 1.00 35.15 C ATOM 93 O LEU A 7 3.938 -7.379 -15.625 1.00 20.31 O ATOM 94 CB LEU A 7 1.635 -5.346 -14.864 1.00 63.24 C ATOM 95 CG LEU A 7 1.415 -5.453 -16.374 1.00 1.12 C ATOM 96 CD1 LEU A 7 2.729 -5.277 -17.119 1.00 1.43 C ATOM 97 CD2 LEU A 7 0.775 -6.788 -16.726 1.00 50.33 C ATOM 0 H LEU A 7 1.973 -5.516 -12.391 1.00 12.12 H new ATOM 0 HA LEU A 7 1.615 -7.464 -14.499 1.00 23.23 H new ATOM 0 HB2 LEU A 7 0.685 -5.089 -14.396 1.00 63.24 H new ATOM 0 HB3 LEU A 7 2.318 -4.518 -14.674 1.00 63.24 H new ATOM 0 HG LEU A 7 0.738 -4.656 -16.681 1.00 1.12 H new ATOM 0 HD11 LEU A 7 2.553 -5.356 -18.192 1.00 1.43 H new ATOM 0 HD12 LEU A 7 3.148 -4.297 -16.892 1.00 1.43 H new ATOM 0 HD13 LEU A 7 3.430 -6.052 -16.808 1.00 1.43 H new ATOM 0 HD21 LEU A 7 0.626 -6.847 -17.804 1.00 50.33 H new ATOM 0 HD22 LEU A 7 1.427 -7.600 -16.405 1.00 50.33 H new ATOM 0 HD23 LEU A 7 -0.187 -6.875 -16.221 1.00 50.33 H new ATOM 109 N LYS A 8 4.559 -6.338 -13.730 1.00 40.23 N ATOM 110 CA LYS A 8 5.987 -6.477 -13.991 1.00 52.34 C ATOM 111 C LYS A 8 6.435 -7.923 -13.810 1.00 30.43 C ATOM 112 O LYS A 8 7.597 -8.256 -14.043 1.00 75.03 O ATOM 113 CB LYS A 8 6.788 -5.563 -13.061 1.00 54.10 C ATOM 114 CG LYS A 8 6.990 -4.162 -13.611 1.00 50.40 C ATOM 115 CD LYS A 8 8.053 -4.137 -14.696 1.00 43.32 C ATOM 116 CE LYS A 8 8.321 -2.720 -15.181 1.00 64.34 C ATOM 117 NZ LYS A 8 9.178 -1.961 -14.229 1.00 42.34 N ATOM 0 H LYS A 8 4.335 -5.860 -12.857 1.00 40.23 H new ATOM 0 HA LYS A 8 6.172 -6.185 -15.025 1.00 52.34 H new ATOM 0 HB2 LYS A 8 6.276 -5.497 -12.101 1.00 54.10 H new ATOM 0 HB3 LYS A 8 7.762 -6.014 -12.873 1.00 54.10 H new ATOM 0 HG2 LYS A 8 6.048 -3.789 -14.014 1.00 50.40 H new ATOM 0 HG3 LYS A 8 7.278 -3.491 -12.802 1.00 50.40 H new ATOM 0 HD2 LYS A 8 8.976 -4.572 -14.313 1.00 43.32 H new ATOM 0 HD3 LYS A 8 7.733 -4.755 -15.535 1.00 43.32 H new ATOM 0 HE2 LYS A 8 8.806 -2.756 -16.157 1.00 64.34 H new ATOM 0 HE3 LYS A 8 7.374 -2.197 -15.314 1.00 64.34 H new ATOM 0 HZ1 LYS A 8 9.338 -1.001 -14.595 1.00 42.34 H new ATOM 0 HZ2 LYS A 8 8.705 -1.905 -13.305 1.00 42.34 H new ATOM 0 HZ3 LYS A 8 10.091 -2.447 -14.121 1.00 42.34 H new ATOM 131 N GLN A 9 5.506 -8.778 -13.393 1.00 61.04 N ATOM 132 CA GLN A 9 5.807 -10.189 -13.182 1.00 31.02 C ATOM 133 C GLN A 9 4.727 -11.074 -13.795 1.00 54.21 C ATOM 134 O GLN A 9 5.004 -12.183 -14.250 1.00 33.21 O ATOM 135 CB GLN A 9 5.938 -10.486 -11.687 1.00 11.41 C ATOM 136 CG GLN A 9 4.603 -10.588 -10.968 1.00 14.54 C ATOM 137 CD GLN A 9 4.710 -10.267 -9.490 1.00 12.12 C ATOM 138 OE1 GLN A 9 4.151 -9.277 -9.015 1.00 61.53 O ATOM 139 NE2 GLN A 9 5.430 -11.104 -8.753 1.00 23.22 N ATOM 0 H GLN A 9 4.540 -8.518 -13.195 1.00 61.04 H new ATOM 0 HA GLN A 9 6.754 -10.410 -13.674 1.00 31.02 H new ATOM 0 HB2 GLN A 9 6.484 -11.421 -11.557 1.00 11.41 H new ATOM 0 HB3 GLN A 9 6.534 -9.702 -11.220 1.00 11.41 H new ATOM 0 HG2 GLN A 9 3.891 -9.906 -11.433 1.00 14.54 H new ATOM 0 HG3 GLN A 9 4.205 -11.596 -11.089 1.00 14.54 H new ATOM 0 HE21 GLN A 9 5.876 -11.912 -9.188 1.00 23.22 H new ATOM 0 HE22 GLN A 9 5.537 -10.939 -7.752 1.00 23.22 H new ATOM 148 N ALA A 10 3.495 -10.575 -13.803 1.00 73.45 N ATOM 149 CA ALA A 10 2.373 -11.320 -14.362 1.00 41.03 C ATOM 150 C ALA A 10 2.742 -11.943 -15.704 1.00 61.32 C ATOM 151 O ALA A 10 2.305 -13.048 -16.027 1.00 23.01 O ATOM 152 CB ALA A 10 1.161 -10.413 -14.515 1.00 1.00 C ATOM 0 H ALA A 10 3.249 -9.659 -13.429 1.00 73.45 H new ATOM 0 HA ALA A 10 2.125 -12.127 -13.672 1.00 41.03 H new ATOM 0 HB1 ALA A 10 0.331 -10.982 -14.933 1.00 1.00 H new ATOM 0 HB2 ALA A 10 0.876 -10.019 -13.539 1.00 1.00 H new ATOM 0 HB3 ALA A 10 1.407 -9.587 -15.182 1.00 1.00 H new ATOM 158 N TRP A 11 3.547 -11.228 -16.482 1.00 23.55 N ATOM 159 CA TRP A 11 3.974 -11.712 -17.790 1.00 21.23 C ATOM 160 C TRP A 11 5.351 -12.363 -17.707 1.00 15.11 C ATOM 161 O TRP A 11 5.688 -13.229 -18.515 1.00 2.44 O ATOM 162 CB TRP A 11 4.000 -10.562 -18.798 1.00 73.40 C ATOM 163 CG TRP A 11 2.647 -9.975 -19.064 1.00 34.31 C ATOM 164 CD1 TRP A 11 2.301 -8.655 -19.009 1.00 33.33 C ATOM 165 CD2 TRP A 11 1.459 -10.689 -19.425 1.00 12.45 C ATOM 166 NE1 TRP A 11 0.969 -8.505 -19.313 1.00 63.13 N ATOM 167 CE2 TRP A 11 0.431 -9.737 -19.573 1.00 75.31 C ATOM 168 CE3 TRP A 11 1.164 -12.038 -19.638 1.00 41.35 C ATOM 169 CZ2 TRP A 11 -0.869 -10.095 -19.924 1.00 44.42 C ATOM 170 CZ3 TRP A 11 -0.126 -12.391 -19.987 1.00 2.34 C ATOM 171 CH2 TRP A 11 -1.129 -11.423 -20.127 1.00 41.45 C ATOM 0 H TRP A 11 3.917 -10.312 -16.230 1.00 23.55 H new ATOM 0 HA TRP A 11 3.258 -12.463 -18.124 1.00 21.23 H new ATOM 0 HB2 TRP A 11 4.662 -9.779 -18.428 1.00 73.40 H new ATOM 0 HB3 TRP A 11 4.424 -10.920 -19.736 1.00 73.40 H new ATOM 0 HD1 TRP A 11 2.975 -7.848 -18.763 1.00 33.33 H new ATOM 0 HE1 TRP A 11 0.463 -7.620 -19.340 1.00 63.13 H new ATOM 0 HE3 TRP A 11 1.930 -12.792 -19.532 1.00 41.35 H new ATOM 0 HZ2 TRP A 11 -1.644 -9.351 -20.032 1.00 44.42 H new ATOM 0 HZ3 TRP A 11 -0.365 -13.431 -20.155 1.00 2.34 H new ATOM 0 HH2 TRP A 11 -2.127 -11.731 -20.401 1.00 41.45 H new ATOM 182 N PHE A 12 6.142 -11.941 -16.726 1.00 34.31 N ATOM 183 CA PHE A 12 7.482 -12.483 -16.539 1.00 24.24 C ATOM 184 C PHE A 12 7.569 -13.285 -15.243 1.00 71.12 C ATOM 185 O PHE A 12 7.522 -12.723 -14.149 1.00 13.13 O ATOM 186 CB PHE A 12 8.514 -11.354 -16.522 1.00 43.42 C ATOM 187 CG PHE A 12 8.085 -10.138 -17.293 1.00 33.02 C ATOM 188 CD1 PHE A 12 8.590 -9.890 -18.559 1.00 0.32 C ATOM 189 CD2 PHE A 12 7.176 -9.243 -16.751 1.00 30.41 C ATOM 190 CE1 PHE A 12 8.197 -8.772 -19.271 1.00 35.21 C ATOM 191 CE2 PHE A 12 6.778 -8.125 -17.458 1.00 45.43 C ATOM 192 CZ PHE A 12 7.290 -7.888 -18.719 1.00 63.02 C ATOM 0 H PHE A 12 5.878 -11.226 -16.049 1.00 34.31 H new ATOM 0 HA PHE A 12 7.696 -13.150 -17.374 1.00 24.24 H new ATOM 0 HB2 PHE A 12 8.711 -11.068 -15.489 1.00 43.42 H new ATOM 0 HB3 PHE A 12 9.452 -11.724 -16.935 1.00 43.42 H new ATOM 0 HD1 PHE A 12 9.299 -10.578 -18.995 1.00 0.32 H new ATOM 0 HD2 PHE A 12 6.774 -9.422 -15.765 1.00 30.41 H new ATOM 0 HE1 PHE A 12 8.598 -8.590 -20.257 1.00 35.21 H new ATOM 0 HE2 PHE A 12 6.067 -7.437 -17.025 1.00 45.43 H new ATOM 0 HZ PHE A 12 6.982 -7.013 -19.272 1.00 63.02 H new ATOM 202 N ILE A 13 7.695 -14.601 -15.376 1.00 60.05 N ATOM 203 CA ILE A 13 7.789 -15.480 -14.218 1.00 35.24 C ATOM 204 C ILE A 13 8.929 -16.480 -14.377 1.00 34.31 C ATOM 205 O ILE A 13 9.003 -17.198 -15.374 1.00 13.42 O ATOM 206 CB ILE A 13 6.474 -16.249 -13.987 1.00 64.40 C ATOM 207 CG1 ILE A 13 5.554 -16.106 -15.201 1.00 65.43 C ATOM 208 CG2 ILE A 13 5.781 -15.749 -12.729 1.00 3.53 C ATOM 209 CD1 ILE A 13 4.256 -16.870 -15.069 1.00 34.24 C ATOM 0 H ILE A 13 7.734 -15.082 -16.275 1.00 60.05 H new ATOM 0 HA ILE A 13 7.985 -14.844 -13.355 1.00 35.24 H new ATOM 0 HB ILE A 13 6.707 -17.305 -13.854 1.00 64.40 H new ATOM 0 HG12 ILE A 13 5.331 -15.050 -15.355 1.00 65.43 H new ATOM 0 HG13 ILE A 13 6.082 -16.453 -16.089 1.00 65.43 H new ATOM 0 HG21 ILE A 13 4.854 -16.302 -12.580 1.00 3.53 H new ATOM 0 HG22 ILE A 13 6.435 -15.898 -11.870 1.00 3.53 H new ATOM 0 HG23 ILE A 13 5.557 -14.687 -12.834 1.00 3.53 H new ATOM 0 HD11 ILE A 13 3.654 -16.723 -15.966 1.00 34.24 H new ATOM 0 HD12 ILE A 13 4.470 -17.932 -14.946 1.00 34.24 H new ATOM 0 HD13 ILE A 13 3.707 -16.507 -14.200 1.00 34.24 H new ATOM 221 N GLU A 14 9.814 -16.523 -13.386 1.00 42.32 N ATOM 222 CA GLU A 14 10.950 -17.436 -13.417 1.00 23.33 C ATOM 223 C GLU A 14 10.482 -18.882 -13.553 1.00 61.30 C ATOM 224 O GLU A 14 9.756 -19.394 -12.701 1.00 43.55 O ATOM 225 CB GLU A 14 11.794 -17.279 -12.150 1.00 33.02 C ATOM 226 CG GLU A 14 12.783 -16.128 -12.216 1.00 64.04 C ATOM 227 CD GLU A 14 13.734 -16.107 -11.035 1.00 14.51 C ATOM 228 OE1 GLU A 14 13.608 -16.987 -10.158 1.00 3.44 O ATOM 229 OE2 GLU A 14 14.602 -15.210 -10.987 1.00 73.31 O ATOM 0 H GLU A 14 9.766 -15.937 -12.553 1.00 42.32 H new ATOM 0 HA GLU A 14 11.560 -17.186 -14.285 1.00 23.33 H new ATOM 0 HB2 GLU A 14 11.131 -17.129 -11.298 1.00 33.02 H new ATOM 0 HB3 GLU A 14 12.339 -18.205 -11.970 1.00 33.02 H new ATOM 0 HG2 GLU A 14 13.358 -16.200 -13.139 1.00 64.04 H new ATOM 0 HG3 GLU A 14 12.236 -15.186 -12.254 1.00 64.04 H new ATOM 236 N ASN A 15 10.903 -19.535 -14.631 1.00 62.24 N ATOM 237 CA ASN A 15 10.527 -20.922 -14.881 1.00 14.12 C ATOM 238 C ASN A 15 11.763 -21.805 -15.016 1.00 60.42 C ATOM 239 O ASN A 15 12.041 -22.339 -16.089 1.00 63.34 O ATOM 240 CB ASN A 15 9.674 -21.021 -16.148 1.00 2.34 C ATOM 241 CG ASN A 15 8.698 -19.867 -16.279 1.00 64.33 C ATOM 242 OD1 ASN A 15 7.834 -19.670 -15.425 1.00 22.21 O ATOM 243 ND2 ASN A 15 8.833 -19.099 -17.354 1.00 13.22 N ATOM 0 H ASN A 15 11.505 -19.126 -15.346 1.00 62.24 H new ATOM 0 HA ASN A 15 9.943 -21.273 -14.030 1.00 14.12 H new ATOM 0 HB2 ASN A 15 10.326 -21.043 -17.021 1.00 2.34 H new ATOM 0 HB3 ASN A 15 9.122 -21.961 -16.139 1.00 2.34 H new ATOM 0 HD21 ASN A 15 8.205 -18.308 -17.498 1.00 13.22 H new ATOM 0 HD22 ASN A 15 9.564 -19.300 -18.036 1.00 13.22 H new ATOM 250 N GLU A 16 12.500 -21.955 -13.920 1.00 0.31 N ATOM 251 CA GLU A 16 13.707 -22.773 -13.917 1.00 73.41 C ATOM 252 C GLU A 16 13.405 -24.185 -13.421 1.00 4.31 C ATOM 253 O GLU A 16 13.916 -25.165 -13.962 1.00 35.24 O ATOM 254 CB GLU A 16 14.783 -22.131 -13.040 1.00 23.44 C ATOM 255 CG GLU A 16 16.201 -22.430 -13.499 1.00 14.21 C ATOM 256 CD GLU A 16 16.764 -23.689 -12.870 1.00 64.44 C ATOM 257 OE1 GLU A 16 17.538 -23.571 -11.897 1.00 43.23 O ATOM 258 OE2 GLU A 16 16.432 -24.793 -13.351 1.00 45.13 O ATOM 0 H GLU A 16 12.282 -21.521 -13.023 1.00 0.31 H new ATOM 0 HA GLU A 16 14.075 -22.837 -14.941 1.00 73.41 H new ATOM 0 HB2 GLU A 16 14.634 -21.051 -13.028 1.00 23.44 H new ATOM 0 HB3 GLU A 16 14.661 -22.481 -12.015 1.00 23.44 H new ATOM 0 HG2 GLU A 16 16.214 -22.533 -14.584 1.00 14.21 H new ATOM 0 HG3 GLU A 16 16.845 -21.586 -13.252 1.00 14.21 H new ATOM 265 N GLU A 17 12.574 -24.278 -12.388 1.00 54.40 N ATOM 266 CA GLU A 17 12.206 -25.568 -11.818 1.00 72.41 C ATOM 267 C GLU A 17 10.750 -25.906 -12.129 1.00 44.41 C ATOM 268 O GLU A 17 10.055 -26.510 -11.313 1.00 1.31 O ATOM 269 CB GLU A 17 12.427 -25.564 -10.304 1.00 65.21 C ATOM 270 CG GLU A 17 13.876 -25.781 -9.901 1.00 2.25 C ATOM 271 CD GLU A 17 14.684 -24.498 -9.917 1.00 4.13 C ATOM 272 OE1 GLU A 17 15.928 -24.582 -9.994 1.00 2.15 O ATOM 273 OE2 GLU A 17 14.074 -23.411 -9.852 1.00 50.54 O ATOM 0 H GLU A 17 12.143 -23.475 -11.929 1.00 54.40 H new ATOM 0 HA GLU A 17 12.842 -26.329 -12.269 1.00 72.41 H new ATOM 0 HB2 GLU A 17 12.084 -24.613 -9.898 1.00 65.21 H new ATOM 0 HB3 GLU A 17 11.812 -26.343 -9.853 1.00 65.21 H new ATOM 0 HG2 GLU A 17 13.910 -26.215 -8.902 1.00 2.25 H new ATOM 0 HG3 GLU A 17 14.333 -26.503 -10.578 1.00 2.25 H new ATOM 280 N GLN A 18 10.298 -25.510 -13.314 1.00 53.24 N ATOM 281 CA GLN A 18 8.925 -25.769 -13.733 1.00 1.23 C ATOM 282 C GLN A 18 8.788 -27.173 -14.312 1.00 44.24 C ATOM 283 O GLN A 18 9.752 -27.738 -14.828 1.00 43.51 O ATOM 284 CB GLN A 18 8.480 -24.732 -14.766 1.00 23.12 C ATOM 285 CG GLN A 18 7.544 -23.675 -14.203 1.00 30.12 C ATOM 286 CD GLN A 18 6.872 -22.854 -15.286 1.00 3.13 C ATOM 287 OE1 GLN A 18 7.037 -23.122 -16.476 1.00 50.12 O ATOM 288 NE2 GLN A 18 6.109 -21.847 -14.878 1.00 3.43 N ATOM 0 H GLN A 18 10.862 -25.009 -14.001 1.00 53.24 H new ATOM 0 HA GLN A 18 8.284 -25.694 -12.855 1.00 1.23 H new ATOM 0 HB2 GLN A 18 9.361 -24.242 -15.179 1.00 23.12 H new ATOM 0 HB3 GLN A 18 7.983 -25.243 -15.591 1.00 23.12 H new ATOM 0 HG2 GLN A 18 6.781 -24.159 -13.593 1.00 30.12 H new ATOM 0 HG3 GLN A 18 8.105 -23.012 -13.545 1.00 30.12 H new ATOM 0 HE21 GLN A 18 6.000 -21.661 -13.881 1.00 3.43 H new ATOM 0 HE22 GLN A 18 5.631 -21.260 -15.562 1.00 3.43 H new ATOM 297 N GLU A 19 7.585 -27.730 -14.223 1.00 73.03 N ATOM 298 CA GLU A 19 7.323 -29.069 -14.738 1.00 45.03 C ATOM 299 C GLU A 19 6.732 -29.006 -16.143 1.00 52.55 C ATOM 300 O GLU A 19 5.641 -28.471 -16.346 1.00 20.40 O ATOM 301 CB GLU A 19 6.372 -29.821 -13.806 1.00 31.51 C ATOM 302 CG GLU A 19 6.224 -31.295 -14.147 1.00 10.30 C ATOM 303 CD GLU A 19 5.433 -32.059 -13.103 1.00 53.31 C ATOM 304 OE1 GLU A 19 4.187 -31.975 -13.126 1.00 32.24 O ATOM 305 OE2 GLU A 19 6.059 -32.739 -12.264 1.00 73.20 O ATOM 0 H GLU A 19 6.776 -27.275 -13.799 1.00 73.03 H new ATOM 0 HA GLU A 19 8.272 -29.604 -14.786 1.00 45.03 H new ATOM 0 HB2 GLU A 19 6.732 -29.728 -12.781 1.00 31.51 H new ATOM 0 HB3 GLU A 19 5.391 -29.348 -13.843 1.00 31.51 H new ATOM 0 HG2 GLU A 19 5.731 -31.393 -15.114 1.00 10.30 H new ATOM 0 HG3 GLU A 19 7.213 -31.742 -14.247 1.00 10.30 H new ATOM 312 N TYR A 20 7.459 -29.553 -17.110 1.00 62.54 N ATOM 313 CA TYR A 20 7.009 -29.557 -18.497 1.00 71.02 C ATOM 314 C TYR A 20 7.778 -30.588 -19.317 1.00 62.21 C ATOM 315 O TYR A 20 8.971 -30.804 -19.104 1.00 5.50 O ATOM 316 CB TYR A 20 7.180 -28.168 -19.114 1.00 53.13 C ATOM 317 CG TYR A 20 5.936 -27.312 -19.033 1.00 0.13 C ATOM 318 CD1 TYR A 20 5.946 -26.100 -18.352 1.00 64.52 C ATOM 319 CD2 TYR A 20 4.751 -27.715 -19.635 1.00 14.22 C ATOM 320 CE1 TYR A 20 4.812 -25.315 -18.274 1.00 64.33 C ATOM 321 CE2 TYR A 20 3.612 -26.935 -19.563 1.00 63.43 C ATOM 322 CZ TYR A 20 3.648 -25.737 -18.882 1.00 1.22 C ATOM 323 OH TYR A 20 2.516 -24.958 -18.807 1.00 72.21 O ATOM 0 H TYR A 20 8.363 -30.000 -16.959 1.00 62.54 H new ATOM 0 HA TYR A 20 5.953 -29.825 -18.509 1.00 71.02 H new ATOM 0 HB2 TYR A 20 7.998 -27.654 -18.610 1.00 53.13 H new ATOM 0 HB3 TYR A 20 7.468 -28.277 -20.159 1.00 53.13 H new ATOM 0 HD1 TYR A 20 6.856 -25.766 -17.876 1.00 64.52 H new ATOM 0 HD2 TYR A 20 4.719 -28.654 -20.168 1.00 14.22 H new ATOM 0 HE1 TYR A 20 4.837 -24.376 -17.740 1.00 64.33 H new ATOM 0 HE2 TYR A 20 2.699 -27.262 -20.038 1.00 63.43 H new ATOM 0 HH TYR A 20 1.784 -25.397 -19.288 1.00 72.21 H new ATOM 333 N VAL A 21 7.085 -31.223 -20.257 1.00 65.33 N ATOM 334 CA VAL A 21 7.702 -32.231 -21.112 1.00 20.02 C ATOM 335 C VAL A 21 8.411 -31.587 -22.298 1.00 12.22 C ATOM 336 O VAL A 21 7.882 -30.670 -22.925 1.00 41.52 O ATOM 337 CB VAL A 21 6.660 -33.237 -21.635 1.00 54.13 C ATOM 338 CG1 VAL A 21 6.037 -34.010 -20.482 1.00 42.35 C ATOM 339 CG2 VAL A 21 5.591 -32.522 -22.447 1.00 55.53 C ATOM 0 H VAL A 21 6.096 -31.058 -20.446 1.00 65.33 H new ATOM 0 HA VAL A 21 8.432 -32.761 -20.500 1.00 20.02 H new ATOM 0 HB VAL A 21 7.164 -33.950 -22.288 1.00 54.13 H new ATOM 0 HG11 VAL A 21 5.303 -34.716 -20.871 1.00 42.35 H new ATOM 0 HG12 VAL A 21 6.815 -34.554 -19.946 1.00 42.35 H new ATOM 0 HG13 VAL A 21 5.546 -33.315 -19.801 1.00 42.35 H new ATOM 0 HG21 VAL A 21 4.863 -33.248 -22.809 1.00 55.53 H new ATOM 0 HG22 VAL A 21 5.089 -31.786 -21.819 1.00 55.53 H new ATOM 0 HG23 VAL A 21 6.054 -32.019 -23.296 1.00 55.53 H new ATOM 349 N GLN A 22 9.610 -32.074 -22.599 1.00 41.13 N ATOM 350 CA GLN A 22 10.392 -31.545 -23.711 1.00 13.23 C ATOM 351 C GLN A 22 9.668 -31.760 -25.036 1.00 64.31 C ATOM 352 O GLN A 22 8.988 -32.769 -25.228 1.00 52.50 O ATOM 353 CB GLN A 22 11.769 -32.208 -23.754 1.00 44.03 C ATOM 354 CG GLN A 22 12.842 -31.433 -23.006 1.00 53.30 C ATOM 355 CD GLN A 22 13.582 -30.454 -23.896 1.00 10.53 C ATOM 356 OE1 GLN A 22 12.999 -29.856 -24.801 1.00 32.02 O ATOM 357 NE2 GLN A 22 14.874 -30.284 -23.643 1.00 4.45 N ATOM 0 H GLN A 22 10.061 -32.833 -22.089 1.00 41.13 H new ATOM 0 HA GLN A 22 10.518 -30.473 -23.557 1.00 13.23 H new ATOM 0 HB2 GLN A 22 11.694 -33.209 -23.330 1.00 44.03 H new ATOM 0 HB3 GLN A 22 12.075 -32.324 -24.794 1.00 44.03 H new ATOM 0 HG2 GLN A 22 12.383 -30.891 -22.179 1.00 53.30 H new ATOM 0 HG3 GLN A 22 13.555 -32.134 -22.572 1.00 53.30 H new ATOM 0 HE21 GLN A 22 15.317 -30.800 -22.883 1.00 4.45 H new ATOM 0 HE22 GLN A 22 15.424 -29.637 -24.209 1.00 4.45 H new ATOM 366 N THR A 23 9.820 -30.806 -25.949 1.00 55.12 N ATOM 367 CA THR A 23 9.180 -30.890 -27.256 1.00 72.20 C ATOM 368 C THR A 23 9.799 -31.998 -28.101 1.00 11.12 C ATOM 369 O THR A 23 10.984 -32.305 -27.968 1.00 53.13 O ATOM 370 CB THR A 23 9.286 -29.557 -28.020 1.00 73.14 C ATOM 371 OG1 THR A 23 10.632 -29.353 -28.464 1.00 54.54 O ATOM 372 CG2 THR A 23 8.854 -28.393 -27.141 1.00 71.40 C ATOM 0 H THR A 23 10.381 -29.966 -25.807 1.00 55.12 H new ATOM 0 HA THR A 23 8.128 -31.116 -27.079 1.00 72.20 H new ATOM 0 HB THR A 23 8.622 -29.605 -28.883 1.00 73.14 H new ATOM 0 HG1 THR A 23 10.691 -28.504 -28.950 1.00 54.54 H new ATOM 0 HG21 THR A 23 8.938 -27.462 -27.702 1.00 71.40 H new ATOM 0 HG22 THR A 23 7.820 -28.537 -26.829 1.00 71.40 H new ATOM 0 HG23 THR A 23 9.495 -28.344 -26.261 1.00 71.40 H new ATOM 380 N VAL A 24 8.990 -32.595 -28.970 1.00 41.15 N ATOM 381 CA VAL A 24 9.459 -33.668 -29.839 1.00 4.11 C ATOM 382 C VAL A 24 8.786 -33.603 -31.205 1.00 70.41 C ATOM 383 O VAL A 24 7.569 -33.443 -31.303 1.00 43.23 O ATOM 384 CB VAL A 24 9.197 -35.051 -29.214 1.00 72.01 C ATOM 385 CG1 VAL A 24 7.702 -35.302 -29.082 1.00 24.41 C ATOM 386 CG2 VAL A 24 9.858 -36.143 -30.041 1.00 63.01 C ATOM 0 H VAL A 24 8.006 -32.354 -29.091 1.00 41.15 H new ATOM 0 HA VAL A 24 10.533 -33.530 -29.960 1.00 4.11 H new ATOM 0 HB VAL A 24 9.634 -35.068 -28.216 1.00 72.01 H new ATOM 0 HG11 VAL A 24 7.536 -36.284 -28.639 1.00 24.41 H new ATOM 0 HG12 VAL A 24 7.259 -34.536 -28.445 1.00 24.41 H new ATOM 0 HG13 VAL A 24 7.239 -35.266 -30.068 1.00 24.41 H new ATOM 0 HG21 VAL A 24 9.663 -37.113 -29.585 1.00 63.01 H new ATOM 0 HG22 VAL A 24 9.452 -36.129 -31.053 1.00 63.01 H new ATOM 0 HG23 VAL A 24 10.933 -35.970 -30.079 1.00 63.01 H new ATOM 396 N LYS A 25 9.585 -33.730 -32.259 1.00 22.20 N ATOM 397 CA LYS A 25 9.068 -33.688 -33.622 1.00 31.54 C ATOM 398 C LYS A 25 10.079 -34.269 -34.605 1.00 52.34 C ATOM 399 O LYS A 25 11.177 -33.737 -34.768 1.00 2.31 O ATOM 400 CB LYS A 25 8.725 -32.250 -34.015 1.00 42.21 C ATOM 401 CG LYS A 25 7.833 -32.150 -35.240 1.00 34.41 C ATOM 402 CD LYS A 25 7.043 -30.852 -35.251 1.00 21.13 C ATOM 403 CE LYS A 25 6.092 -30.788 -36.436 1.00 44.22 C ATOM 404 NZ LYS A 25 5.754 -29.384 -36.800 1.00 51.02 N ATOM 0 H LYS A 25 10.594 -33.863 -32.195 1.00 22.20 H new ATOM 0 HA LYS A 25 8.162 -34.293 -33.660 1.00 31.54 H new ATOM 0 HB2 LYS A 25 8.231 -31.761 -33.175 1.00 42.21 H new ATOM 0 HB3 LYS A 25 9.649 -31.704 -34.203 1.00 42.21 H new ATOM 0 HG2 LYS A 25 8.443 -32.213 -36.141 1.00 34.41 H new ATOM 0 HG3 LYS A 25 7.145 -32.996 -35.260 1.00 34.41 H new ATOM 0 HD2 LYS A 25 6.477 -30.761 -34.324 1.00 21.13 H new ATOM 0 HD3 LYS A 25 7.730 -30.007 -35.289 1.00 21.13 H new ATOM 0 HE2 LYS A 25 6.545 -31.286 -37.293 1.00 44.22 H new ATOM 0 HE3 LYS A 25 5.178 -31.332 -36.198 1.00 44.22 H new ATOM 0 HZ1 LYS A 25 5.104 -29.383 -37.612 1.00 51.02 H new ATOM 0 HZ2 LYS A 25 5.298 -28.916 -35.991 1.00 51.02 H new ATOM 0 HZ3 LYS A 25 6.623 -28.872 -37.052 1.00 51.02 H new TER 418 LYS A 25