USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 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 Single : A 1 ALA N :NH3+ -107:sc= 0.066 (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+ -179:sc= 0 (180deg=-0.0106) USER MOD Single : A 9 GLN : amide:sc= -0.269 K(o=-0.27,f=-2.3!) USER MOD Single : A 15 ASN : amide:sc= -0.0496 K(o=-0.05,f=-1.7) USER MOD Single : A 18 GLN : amide:sc= -0.0178 K(o=-0.018,f=-1.3) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.0622 K(o=-0.062,f=-0.83) 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 1.840 8.775 -6.631 1.00 61.34 N ATOM 2 CA ALA A 1 2.520 8.002 -7.663 1.00 45.23 C ATOM 3 C ALA A 1 1.823 6.667 -7.899 1.00 23.44 C ATOM 4 O ALA A 1 1.109 6.167 -7.030 1.00 12.41 O ATOM 5 CB ALA A 1 3.977 7.780 -7.282 1.00 74.23 C ATOM 0 H1 ALA A 1 1.330 9.567 -7.071 1.00 61.34 H new ATOM 0 H2 ALA A 1 1.165 8.164 -6.128 1.00 61.34 H new ATOM 0 H3 ALA A 1 2.540 9.146 -5.957 1.00 61.34 H new ATOM 0 HA ALA A 1 2.481 8.570 -8.592 1.00 45.23 H new ATOM 0 HB1 ALA A 1 4.473 7.201 -8.061 1.00 74.23 H new ATOM 0 HB2 ALA A 1 4.475 8.743 -7.173 1.00 74.23 H new ATOM 0 HB3 ALA A 1 4.028 7.236 -6.339 1.00 74.23 H new ATOM 11 N MET A 2 2.035 6.094 -9.079 1.00 24.51 N ATOM 12 CA MET A 2 1.427 4.815 -9.427 1.00 70.24 C ATOM 13 C MET A 2 2.488 3.727 -9.561 1.00 75.31 C ATOM 14 O MET A 2 3.325 3.769 -10.463 1.00 12.43 O ATOM 15 CB MET A 2 0.640 4.939 -10.733 1.00 52.43 C ATOM 16 CG MET A 2 1.390 5.683 -11.827 1.00 21.34 C ATOM 17 SD MET A 2 0.887 5.175 -13.482 1.00 43.52 S ATOM 18 CE MET A 2 2.006 6.147 -14.488 1.00 51.33 C ATOM 0 H MET A 2 2.623 6.495 -9.810 1.00 24.51 H new ATOM 0 HA MET A 2 0.744 4.535 -8.625 1.00 70.24 H new ATOM 0 HB2 MET A 2 0.387 3.941 -11.091 1.00 52.43 H new ATOM 0 HB3 MET A 2 -0.300 5.454 -10.534 1.00 52.43 H new ATOM 0 HG2 MET A 2 1.223 6.754 -11.713 1.00 21.34 H new ATOM 0 HG3 MET A 2 2.460 5.513 -11.709 1.00 21.34 H new ATOM 0 HE1 MET A 2 1.818 5.943 -15.542 1.00 51.33 H new ATOM 0 HE2 MET A 2 1.846 7.207 -14.290 1.00 51.33 H new ATOM 0 HE3 MET A 2 3.035 5.884 -14.245 1.00 51.33 H new ATOM 28 N VAL A 3 2.446 2.752 -8.658 1.00 44.10 N ATOM 29 CA VAL A 3 3.403 1.652 -8.676 1.00 5.30 C ATOM 30 C VAL A 3 2.906 0.505 -9.549 1.00 4.52 C ATOM 31 O VAL A 3 1.703 0.268 -9.654 1.00 21.04 O ATOM 32 CB VAL A 3 3.675 1.122 -7.256 1.00 23.42 C ATOM 33 CG1 VAL A 3 4.189 2.237 -6.358 1.00 61.21 C ATOM 34 CG2 VAL A 3 2.419 0.493 -6.673 1.00 34.11 C ATOM 0 H VAL A 3 1.760 2.702 -7.905 1.00 44.10 H new ATOM 0 HA VAL A 3 4.330 2.046 -9.093 1.00 5.30 H new ATOM 0 HB VAL A 3 4.445 0.353 -7.316 1.00 23.42 H new ATOM 0 HG11 VAL A 3 4.375 1.843 -5.359 1.00 61.21 H new ATOM 0 HG12 VAL A 3 5.116 2.637 -6.769 1.00 61.21 H new ATOM 0 HG13 VAL A 3 3.445 3.031 -6.302 1.00 61.21 H new ATOM 0 HG21 VAL A 3 2.629 0.124 -5.669 1.00 34.11 H new ATOM 0 HG22 VAL A 3 1.626 1.240 -6.626 1.00 34.11 H new ATOM 0 HG23 VAL A 3 2.100 -0.336 -7.305 1.00 34.11 H new ATOM 44 N SER A 4 3.841 -0.204 -10.174 1.00 1.54 N ATOM 45 CA SER A 4 3.498 -1.325 -11.041 1.00 1.42 C ATOM 46 C SER A 4 4.155 -2.611 -10.551 1.00 31.44 C ATOM 47 O SER A 4 4.782 -3.334 -11.324 1.00 42.33 O ATOM 48 CB SER A 4 3.930 -1.034 -12.480 1.00 34.44 C ATOM 49 OG SER A 4 5.148 -0.312 -12.511 1.00 24.13 O ATOM 0 H SER A 4 4.842 -0.022 -10.096 1.00 1.54 H new ATOM 0 HA SER A 4 2.416 -1.457 -11.013 1.00 1.42 H new ATOM 0 HB2 SER A 4 4.045 -1.971 -13.025 1.00 34.44 H new ATOM 0 HB3 SER A 4 3.152 -0.463 -12.988 1.00 34.44 H new ATOM 0 HG SER A 4 5.403 -0.140 -13.442 1.00 24.13 H new ATOM 55 N GLU A 5 4.005 -2.890 -9.259 1.00 60.34 N ATOM 56 CA GLU A 5 4.584 -4.089 -8.665 1.00 63.34 C ATOM 57 C GLU A 5 3.915 -5.346 -9.214 1.00 61.22 C ATOM 58 O GLU A 5 4.554 -6.387 -9.367 1.00 23.34 O ATOM 59 CB GLU A 5 4.446 -4.048 -7.142 1.00 62.50 C ATOM 60 CG GLU A 5 3.005 -4.074 -6.661 1.00 2.04 C ATOM 61 CD GLU A 5 2.453 -5.482 -6.548 1.00 14.40 C ATOM 62 OE1 GLU A 5 1.233 -5.623 -6.319 1.00 0.24 O ATOM 63 OE2 GLU A 5 3.239 -6.441 -6.689 1.00 32.32 O ATOM 0 H GLU A 5 3.488 -2.302 -8.605 1.00 60.34 H new ATOM 0 HA GLU A 5 5.642 -4.118 -8.926 1.00 63.34 H new ATOM 0 HB2 GLU A 5 4.978 -4.898 -6.714 1.00 62.50 H new ATOM 0 HB3 GLU A 5 4.930 -3.147 -6.766 1.00 62.50 H new ATOM 0 HG2 GLU A 5 2.941 -3.584 -5.690 1.00 2.04 H new ATOM 0 HG3 GLU A 5 2.386 -3.499 -7.349 1.00 2.04 H new ATOM 70 N PHE A 6 2.623 -5.241 -9.509 1.00 25.03 N ATOM 71 CA PHE A 6 1.866 -6.369 -10.039 1.00 40.31 C ATOM 72 C PHE A 6 1.989 -6.440 -11.558 1.00 64.43 C ATOM 73 O PHE A 6 1.947 -7.522 -12.146 1.00 21.23 O ATOM 74 CB PHE A 6 0.393 -6.254 -9.641 1.00 2.44 C ATOM 75 CG PHE A 6 -0.324 -5.120 -10.316 1.00 3.31 C ATOM 76 CD1 PHE A 6 -0.938 -5.304 -11.544 1.00 20.30 C ATOM 77 CD2 PHE A 6 -0.383 -3.869 -9.723 1.00 2.23 C ATOM 78 CE1 PHE A 6 -1.599 -4.263 -12.168 1.00 61.01 C ATOM 79 CE2 PHE A 6 -1.043 -2.824 -10.342 1.00 24.02 C ATOM 80 CZ PHE A 6 -1.650 -3.021 -11.566 1.00 53.14 C ATOM 0 H PHE A 6 2.079 -4.387 -9.390 1.00 25.03 H new ATOM 0 HA PHE A 6 2.280 -7.284 -9.615 1.00 40.31 H new ATOM 0 HB2 PHE A 6 -0.114 -7.188 -9.882 1.00 2.44 H new ATOM 0 HB3 PHE A 6 0.326 -6.124 -8.561 1.00 2.44 H new ATOM 0 HD1 PHE A 6 -0.900 -6.273 -12.020 1.00 20.30 H new ATOM 0 HD2 PHE A 6 0.092 -3.709 -8.766 1.00 2.23 H new ATOM 0 HE1 PHE A 6 -2.075 -4.420 -13.125 1.00 61.01 H new ATOM 0 HE2 PHE A 6 -1.084 -1.854 -9.868 1.00 24.02 H new ATOM 0 HZ PHE A 6 -2.164 -2.205 -12.052 1.00 53.14 H new ATOM 90 N LEU A 7 2.141 -5.281 -12.189 1.00 25.13 N ATOM 91 CA LEU A 7 2.271 -5.211 -13.640 1.00 54.51 C ATOM 92 C LEU A 7 3.690 -5.556 -14.078 1.00 23.31 C ATOM 93 O LEU A 7 3.912 -6.016 -15.198 1.00 53.04 O ATOM 94 CB LEU A 7 1.897 -3.813 -14.138 1.00 24.13 C ATOM 95 CG LEU A 7 1.685 -3.672 -15.645 1.00 42.04 C ATOM 96 CD1 LEU A 7 3.021 -3.571 -16.365 1.00 61.33 C ATOM 97 CD2 LEU A 7 0.875 -4.843 -16.182 1.00 21.10 C ATOM 0 H LEU A 7 2.177 -4.377 -11.718 1.00 25.13 H new ATOM 0 HA LEU A 7 1.589 -5.941 -14.076 1.00 54.51 H new ATOM 0 HB2 LEU A 7 0.983 -3.501 -13.632 1.00 24.13 H new ATOM 0 HB3 LEU A 7 2.681 -3.119 -13.835 1.00 24.13 H new ATOM 0 HG LEU A 7 1.126 -2.755 -15.829 1.00 42.04 H new ATOM 0 HD11 LEU A 7 2.850 -3.471 -17.437 1.00 61.33 H new ATOM 0 HD12 LEU A 7 3.565 -2.699 -16.002 1.00 61.33 H new ATOM 0 HD13 LEU A 7 3.607 -4.470 -16.173 1.00 61.33 H new ATOM 0 HD21 LEU A 7 0.734 -4.726 -17.256 1.00 21.10 H new ATOM 0 HD22 LEU A 7 1.407 -5.774 -15.985 1.00 21.10 H new ATOM 0 HD23 LEU A 7 -0.097 -4.869 -15.689 1.00 21.10 H new ATOM 109 N LYS A 8 4.650 -5.334 -13.186 1.00 34.22 N ATOM 110 CA LYS A 8 6.048 -5.625 -13.477 1.00 63.12 C ATOM 111 C LYS A 8 6.298 -7.130 -13.501 1.00 13.33 C ATOM 112 O LYS A 8 7.406 -7.579 -13.789 1.00 65.01 O ATOM 113 CB LYS A 8 6.956 -4.963 -12.438 1.00 34.25 C ATOM 114 CG LYS A 8 8.436 -5.102 -12.746 1.00 23.21 C ATOM 115 CD LYS A 8 9.257 -4.043 -12.029 1.00 30.20 C ATOM 116 CE LYS A 8 10.680 -3.986 -12.562 1.00 43.41 C ATOM 117 NZ LYS A 8 11.421 -5.252 -12.304 1.00 52.44 N ATOM 0 H LYS A 8 4.484 -4.953 -12.254 1.00 34.22 H new ATOM 0 HA LYS A 8 6.279 -5.221 -14.462 1.00 63.12 H new ATOM 0 HB2 LYS A 8 6.705 -3.904 -12.371 1.00 34.25 H new ATOM 0 HB3 LYS A 8 6.754 -5.401 -11.460 1.00 34.25 H new ATOM 0 HG2 LYS A 8 8.779 -6.093 -12.448 1.00 23.21 H new ATOM 0 HG3 LYS A 8 8.594 -5.020 -13.821 1.00 23.21 H new ATOM 0 HD2 LYS A 8 8.783 -3.069 -12.150 1.00 30.20 H new ATOM 0 HD3 LYS A 8 9.276 -4.257 -10.960 1.00 30.20 H new ATOM 0 HE2 LYS A 8 10.659 -3.790 -13.634 1.00 43.41 H new ATOM 0 HE3 LYS A 8 11.209 -3.154 -12.096 1.00 43.41 H new ATOM 0 HZ1 LYS A 8 12.392 -5.166 -12.667 1.00 52.44 H new ATOM 0 HZ2 LYS A 8 11.449 -5.435 -11.281 1.00 52.44 H new ATOM 0 HZ3 LYS A 8 10.940 -6.040 -12.784 1.00 52.44 H new ATOM 131 N GLN A 9 5.259 -7.902 -13.197 1.00 4.10 N ATOM 132 CA GLN A 9 5.367 -9.356 -13.184 1.00 43.15 C ATOM 133 C GLN A 9 4.188 -9.996 -13.910 1.00 10.51 C ATOM 134 O GLN A 9 4.322 -11.058 -14.516 1.00 40.13 O ATOM 135 CB GLN A 9 5.436 -9.871 -11.746 1.00 4.12 C ATOM 136 CG GLN A 9 4.090 -9.890 -11.041 1.00 74.42 C ATOM 137 CD GLN A 9 4.211 -9.688 -9.544 1.00 24.33 C ATOM 138 OE1 GLN A 9 5.115 -8.999 -9.070 1.00 62.01 O ATOM 139 NE2 GLN A 9 3.299 -10.290 -8.789 1.00 4.33 N ATOM 0 H GLN A 9 4.334 -7.545 -12.957 1.00 4.10 H new ATOM 0 HA GLN A 9 6.284 -9.631 -13.705 1.00 43.15 H new ATOM 0 HB2 GLN A 9 5.849 -10.880 -11.750 1.00 4.12 H new ATOM 0 HB3 GLN A 9 6.125 -9.246 -11.178 1.00 4.12 H new ATOM 0 HG2 GLN A 9 3.455 -9.109 -11.459 1.00 74.42 H new ATOM 0 HG3 GLN A 9 3.596 -10.842 -11.236 1.00 74.42 H new ATOM 0 HE21 GLN A 9 2.567 -10.852 -9.224 1.00 4.33 H new ATOM 0 HE22 GLN A 9 3.331 -10.191 -7.774 1.00 4.33 H new ATOM 148 N ALA A 10 3.033 -9.341 -13.843 1.00 21.42 N ATOM 149 CA ALA A 10 1.831 -9.845 -14.495 1.00 33.44 C ATOM 150 C ALA A 10 2.131 -10.315 -15.914 1.00 24.32 C ATOM 151 O ALA A 10 1.556 -11.295 -16.388 1.00 41.32 O ATOM 152 CB ALA A 10 0.750 -8.775 -14.509 1.00 12.30 C ATOM 0 H ALA A 10 2.905 -8.461 -13.344 1.00 21.42 H new ATOM 0 HA ALA A 10 1.471 -10.702 -13.925 1.00 33.44 H new ATOM 0 HB1 ALA A 10 -0.142 -9.165 -14.999 1.00 12.30 H new ATOM 0 HB2 ALA A 10 0.507 -8.490 -13.485 1.00 12.30 H new ATOM 0 HB3 ALA A 10 1.110 -7.901 -15.053 1.00 12.30 H new ATOM 158 N TRP A 11 3.035 -9.611 -16.586 1.00 14.01 N ATOM 159 CA TRP A 11 3.411 -9.956 -17.952 1.00 72.42 C ATOM 160 C TRP A 11 4.688 -10.790 -17.971 1.00 55.41 C ATOM 161 O TRP A 11 4.921 -11.565 -18.899 1.00 13.13 O ATOM 162 CB TRP A 11 3.602 -8.689 -18.786 1.00 50.34 C ATOM 163 CG TRP A 11 2.342 -7.895 -18.957 1.00 44.44 C ATOM 164 CD1 TRP A 11 2.174 -6.562 -18.712 1.00 43.44 C ATOM 165 CD2 TRP A 11 1.075 -8.385 -19.409 1.00 0.44 C ATOM 166 NE1 TRP A 11 0.879 -6.193 -18.984 1.00 73.42 N ATOM 167 CE2 TRP A 11 0.184 -7.293 -19.414 1.00 23.34 C ATOM 168 CE3 TRP A 11 0.606 -9.638 -19.811 1.00 25.12 C ATOM 169 CZ2 TRP A 11 -1.146 -7.421 -19.804 1.00 11.51 C ATOM 170 CZ3 TRP A 11 -0.714 -9.763 -20.198 1.00 13.24 C ATOM 171 CH2 TRP A 11 -1.578 -8.659 -20.193 1.00 20.43 C ATOM 0 H TRP A 11 3.521 -8.798 -16.207 1.00 14.01 H new ATOM 0 HA TRP A 11 2.606 -10.549 -18.385 1.00 72.42 H new ATOM 0 HB2 TRP A 11 4.357 -8.061 -18.313 1.00 50.34 H new ATOM 0 HB3 TRP A 11 3.986 -8.964 -19.768 1.00 50.34 H new ATOM 0 HD1 TRP A 11 2.946 -5.896 -18.357 1.00 43.44 H new ATOM 0 HE1 TRP A 11 0.497 -5.253 -18.882 1.00 73.42 H new ATOM 0 HE3 TRP A 11 1.264 -10.494 -19.819 1.00 25.12 H new ATOM 0 HZ2 TRP A 11 -1.814 -6.572 -19.800 1.00 11.51 H new ATOM 0 HZ3 TRP A 11 -1.087 -10.727 -20.510 1.00 13.24 H new ATOM 0 HH2 TRP A 11 -2.605 -8.789 -20.502 1.00 20.43 H new ATOM 182 N PHE A 12 5.512 -10.625 -16.942 1.00 34.34 N ATOM 183 CA PHE A 12 6.766 -11.363 -16.841 1.00 52.50 C ATOM 184 C PHE A 12 6.728 -12.343 -15.673 1.00 21.15 C ATOM 185 O PHE A 12 6.742 -11.940 -14.509 1.00 44.43 O ATOM 186 CB PHE A 12 7.939 -10.395 -16.672 1.00 14.44 C ATOM 187 CG PHE A 12 7.685 -9.036 -17.260 1.00 73.31 C ATOM 188 CD1 PHE A 12 8.240 -8.680 -18.478 1.00 43.52 C ATOM 189 CD2 PHE A 12 6.891 -8.116 -16.595 1.00 11.12 C ATOM 190 CE1 PHE A 12 8.008 -7.430 -19.023 1.00 23.52 C ATOM 191 CE2 PHE A 12 6.655 -6.866 -17.135 1.00 1.43 C ATOM 192 CZ PHE A 12 7.215 -6.522 -18.349 1.00 65.05 C ATOM 0 H PHE A 12 5.334 -9.987 -16.166 1.00 34.34 H new ATOM 0 HA PHE A 12 6.901 -11.929 -17.762 1.00 52.50 H new ATOM 0 HB2 PHE A 12 8.160 -10.287 -15.610 1.00 14.44 H new ATOM 0 HB3 PHE A 12 8.825 -10.825 -17.140 1.00 14.44 H new ATOM 0 HD1 PHE A 12 8.861 -9.387 -19.008 1.00 43.52 H new ATOM 0 HD2 PHE A 12 6.452 -8.379 -15.644 1.00 11.12 H new ATOM 0 HE1 PHE A 12 8.446 -7.165 -19.974 1.00 23.52 H new ATOM 0 HE2 PHE A 12 6.033 -6.158 -16.607 1.00 1.43 H new ATOM 0 HZ PHE A 12 7.033 -5.545 -18.771 1.00 65.05 H new ATOM 202 N ILE A 13 6.679 -13.632 -15.991 1.00 61.12 N ATOM 203 CA ILE A 13 6.640 -14.670 -14.969 1.00 32.32 C ATOM 204 C ILE A 13 7.639 -15.781 -15.275 1.00 32.14 C ATOM 205 O ILE A 13 7.662 -16.321 -16.380 1.00 52.21 O ATOM 206 CB ILE A 13 5.232 -15.282 -14.841 1.00 41.14 C ATOM 207 CG1 ILE A 13 4.357 -14.853 -16.021 1.00 64.33 C ATOM 208 CG2 ILE A 13 4.593 -14.870 -13.524 1.00 12.22 C ATOM 209 CD1 ILE A 13 2.967 -15.449 -15.991 1.00 23.11 C ATOM 0 H ILE A 13 6.665 -13.982 -16.949 1.00 61.12 H new ATOM 0 HA ILE A 13 6.907 -14.194 -14.026 1.00 32.32 H new ATOM 0 HB ILE A 13 5.321 -16.368 -14.855 1.00 41.14 H new ATOM 0 HG12 ILE A 13 4.277 -13.766 -16.027 1.00 64.33 H new ATOM 0 HG13 ILE A 13 4.847 -15.142 -16.950 1.00 64.33 H new ATOM 0 HG21 ILE A 13 3.599 -15.310 -13.449 1.00 12.22 H new ATOM 0 HG22 ILE A 13 5.209 -15.220 -12.696 1.00 12.22 H new ATOM 0 HG23 ILE A 13 4.513 -13.784 -13.483 1.00 12.22 H new ATOM 0 HD11 ILE A 13 2.403 -15.102 -16.857 1.00 23.11 H new ATOM 0 HD12 ILE A 13 3.037 -16.536 -16.016 1.00 23.11 H new ATOM 0 HD13 ILE A 13 2.458 -15.139 -15.079 1.00 23.11 H new ATOM 221 N GLU A 14 8.462 -16.118 -14.286 1.00 75.23 N ATOM 222 CA GLU A 14 9.462 -17.166 -14.450 1.00 62.13 C ATOM 223 C GLU A 14 8.809 -18.483 -14.859 1.00 32.34 C ATOM 224 O GLU A 14 7.949 -19.007 -14.152 1.00 30.04 O ATOM 225 CB GLU A 14 10.251 -17.356 -13.153 1.00 62.21 C ATOM 226 CG GLU A 14 11.437 -16.416 -13.019 1.00 11.45 C ATOM 227 CD GLU A 14 12.005 -16.391 -11.613 1.00 3.21 C ATOM 228 OE1 GLU A 14 13.160 -16.830 -11.433 1.00 24.30 O ATOM 229 OE2 GLU A 14 11.296 -15.933 -10.693 1.00 53.44 O ATOM 0 H GLU A 14 8.456 -15.681 -13.364 1.00 75.23 H new ATOM 0 HA GLU A 14 10.146 -16.859 -15.241 1.00 62.13 H new ATOM 0 HB2 GLU A 14 9.582 -17.206 -12.305 1.00 62.21 H new ATOM 0 HB3 GLU A 14 10.606 -18.385 -13.101 1.00 62.21 H new ATOM 0 HG2 GLU A 14 12.217 -16.720 -13.717 1.00 11.45 H new ATOM 0 HG3 GLU A 14 11.131 -15.409 -13.301 1.00 11.45 H new ATOM 236 N ASN A 15 9.224 -19.012 -16.005 1.00 75.41 N ATOM 237 CA ASN A 15 8.678 -20.268 -16.509 1.00 43.42 C ATOM 238 C ASN A 15 9.703 -21.392 -16.392 1.00 11.14 C ATOM 239 O ASN A 15 9.842 -22.214 -17.296 1.00 64.13 O ATOM 240 CB ASN A 15 8.243 -20.110 -17.967 1.00 51.44 C ATOM 241 CG ASN A 15 9.290 -19.407 -18.810 1.00 54.04 C ATOM 242 OD1 ASN A 15 9.517 -18.206 -18.663 1.00 61.15 O ATOM 243 ND2 ASN A 15 9.932 -20.155 -19.700 1.00 2.12 N ATOM 0 H ASN A 15 9.936 -18.591 -16.602 1.00 75.41 H new ATOM 0 HA ASN A 15 7.810 -20.527 -15.903 1.00 43.42 H new ATOM 0 HB2 ASN A 15 8.039 -21.093 -18.391 1.00 51.44 H new ATOM 0 HB3 ASN A 15 7.311 -19.547 -18.006 1.00 51.44 H new ATOM 0 HD21 ASN A 15 10.646 -19.738 -20.297 1.00 2.12 H new ATOM 0 HD22 ASN A 15 9.711 -21.147 -19.787 1.00 2.12 H new ATOM 250 N GLU A 16 10.416 -21.420 -15.270 1.00 63.22 N ATOM 251 CA GLU A 16 11.428 -22.444 -15.035 1.00 1.40 C ATOM 252 C GLU A 16 10.789 -23.737 -14.537 1.00 14.52 C ATOM 253 O GLU A 16 11.189 -24.831 -14.932 1.00 4.24 O ATOM 254 CB GLU A 16 12.460 -21.948 -14.020 1.00 22.11 C ATOM 255 CG GLU A 16 13.359 -20.846 -14.555 1.00 23.14 C ATOM 256 CD GLU A 16 14.501 -21.382 -15.397 1.00 54.22 C ATOM 257 OE1 GLU A 16 14.293 -21.591 -16.611 1.00 25.41 O ATOM 258 OE2 GLU A 16 15.600 -21.592 -14.844 1.00 10.54 O ATOM 0 H GLU A 16 10.312 -20.747 -14.511 1.00 63.22 H new ATOM 0 HA GLU A 16 11.928 -22.648 -15.982 1.00 1.40 H new ATOM 0 HB2 GLU A 16 11.940 -21.583 -13.134 1.00 22.11 H new ATOM 0 HB3 GLU A 16 13.078 -22.788 -13.703 1.00 22.11 H new ATOM 0 HG2 GLU A 16 12.764 -20.156 -15.153 1.00 23.14 H new ATOM 0 HG3 GLU A 16 13.765 -20.276 -13.720 1.00 23.14 H new ATOM 265 N GLU A 17 9.793 -23.600 -13.667 1.00 33.42 N ATOM 266 CA GLU A 17 9.099 -24.758 -13.114 1.00 10.54 C ATOM 267 C GLU A 17 7.765 -24.981 -13.820 1.00 70.11 C ATOM 268 O GLU A 17 6.785 -25.394 -13.201 1.00 23.53 O ATOM 269 CB GLU A 17 8.869 -24.572 -11.612 1.00 73.33 C ATOM 270 CG GLU A 17 10.119 -24.783 -10.774 1.00 54.13 C ATOM 271 CD GLU A 17 10.420 -26.250 -10.535 1.00 45.44 C ATOM 272 OE1 GLU A 17 9.830 -26.832 -9.601 1.00 50.43 O ATOM 273 OE2 GLU A 17 11.247 -26.815 -11.281 1.00 72.14 O ATOM 0 H GLU A 17 9.449 -22.701 -13.330 1.00 33.42 H new ATOM 0 HA GLU A 17 9.725 -25.636 -13.273 1.00 10.54 H new ATOM 0 HB2 GLU A 17 8.487 -23.567 -11.433 1.00 73.33 H new ATOM 0 HB3 GLU A 17 8.099 -25.269 -11.282 1.00 73.33 H new ATOM 0 HG2 GLU A 17 10.969 -24.318 -11.273 1.00 54.13 H new ATOM 0 HG3 GLU A 17 9.998 -24.280 -9.815 1.00 54.13 H new ATOM 280 N GLN A 18 7.737 -24.704 -15.120 1.00 34.13 N ATOM 281 CA GLN A 18 6.523 -24.874 -15.910 1.00 41.31 C ATOM 282 C GLN A 18 6.291 -26.344 -16.243 1.00 10.15 C ATOM 283 O GLN A 18 7.187 -27.173 -16.089 1.00 31.13 O ATOM 284 CB GLN A 18 6.610 -24.055 -17.199 1.00 42.32 C ATOM 285 CG GLN A 18 5.490 -23.038 -17.351 1.00 23.01 C ATOM 286 CD GLN A 18 5.343 -22.540 -18.775 1.00 72.53 C ATOM 287 OE1 GLN A 18 6.199 -22.790 -19.624 1.00 60.32 O ATOM 288 NE2 GLN A 18 4.253 -21.832 -19.045 1.00 52.32 N ATOM 0 H GLN A 18 8.540 -24.361 -15.648 1.00 34.13 H new ATOM 0 HA GLN A 18 5.681 -24.518 -15.317 1.00 41.31 H new ATOM 0 HB2 GLN A 18 7.568 -23.535 -17.225 1.00 42.32 H new ATOM 0 HB3 GLN A 18 6.592 -24.733 -18.052 1.00 42.32 H new ATOM 0 HG2 GLN A 18 4.551 -23.487 -17.028 1.00 23.01 H new ATOM 0 HG3 GLN A 18 5.681 -22.191 -16.692 1.00 23.01 H new ATOM 0 HE21 GLN A 18 3.569 -21.648 -18.311 1.00 52.32 H new ATOM 0 HE22 GLN A 18 4.099 -21.472 -19.987 1.00 52.32 H new ATOM 297 N GLU A 19 5.083 -26.659 -16.698 1.00 54.14 N ATOM 298 CA GLU A 19 4.733 -28.030 -17.051 1.00 64.01 C ATOM 299 C GLU A 19 4.915 -28.270 -18.547 1.00 54.02 C ATOM 300 O GLU A 19 4.309 -27.588 -19.374 1.00 51.11 O ATOM 301 CB GLU A 19 3.289 -28.332 -16.646 1.00 62.31 C ATOM 302 CG GLU A 19 2.894 -29.786 -16.842 1.00 31.44 C ATOM 303 CD GLU A 19 3.311 -30.666 -15.679 1.00 14.44 C ATOM 304 OE1 GLU A 19 3.658 -31.841 -15.919 1.00 34.11 O ATOM 305 OE2 GLU A 19 3.290 -30.179 -14.529 1.00 34.12 O ATOM 0 H GLU A 19 4.330 -25.984 -16.831 1.00 54.14 H new ATOM 0 HA GLU A 19 5.401 -28.699 -16.510 1.00 64.01 H new ATOM 0 HB2 GLU A 19 3.151 -28.065 -15.598 1.00 62.31 H new ATOM 0 HB3 GLU A 19 2.618 -27.700 -17.227 1.00 62.31 H new ATOM 0 HG2 GLU A 19 1.814 -29.851 -16.973 1.00 31.44 H new ATOM 0 HG3 GLU A 19 3.349 -30.162 -17.758 1.00 31.44 H new ATOM 312 N TYR A 20 5.752 -29.243 -18.887 1.00 24.12 N ATOM 313 CA TYR A 20 6.016 -29.572 -20.283 1.00 4.24 C ATOM 314 C TYR A 20 6.622 -30.967 -20.409 1.00 13.42 C ATOM 315 O TYR A 20 7.504 -31.345 -19.638 1.00 71.52 O ATOM 316 CB TYR A 20 6.957 -28.537 -20.903 1.00 23.52 C ATOM 317 CG TYR A 20 6.238 -27.424 -21.630 1.00 61.25 C ATOM 318 CD1 TYR A 20 5.409 -27.697 -22.712 1.00 43.31 C ATOM 319 CD2 TYR A 20 6.388 -26.100 -21.237 1.00 72.14 C ATOM 320 CE1 TYR A 20 4.751 -26.683 -23.380 1.00 54.25 C ATOM 321 CE2 TYR A 20 5.732 -25.080 -21.899 1.00 30.01 C ATOM 322 CZ TYR A 20 4.915 -25.376 -22.970 1.00 32.31 C ATOM 323 OH TYR A 20 4.261 -24.363 -23.632 1.00 52.14 O ATOM 0 H TYR A 20 6.260 -29.818 -18.215 1.00 24.12 H new ATOM 0 HA TYR A 20 5.067 -29.558 -20.819 1.00 4.24 H new ATOM 0 HB2 TYR A 20 7.577 -28.105 -20.117 1.00 23.52 H new ATOM 0 HB3 TYR A 20 7.629 -29.040 -21.599 1.00 23.52 H new ATOM 0 HD1 TYR A 20 5.277 -28.719 -23.036 1.00 43.31 H new ATOM 0 HD2 TYR A 20 7.028 -25.864 -20.400 1.00 72.14 H new ATOM 0 HE1 TYR A 20 4.111 -26.912 -24.219 1.00 54.25 H new ATOM 0 HE2 TYR A 20 5.858 -24.056 -21.579 1.00 30.01 H new ATOM 0 HH TYR A 20 4.484 -23.504 -23.217 1.00 52.14 H new ATOM 333 N VAL A 21 6.141 -31.727 -21.388 1.00 10.25 N ATOM 334 CA VAL A 21 6.634 -33.079 -21.618 1.00 25.33 C ATOM 335 C VAL A 21 7.889 -33.067 -22.484 1.00 52.41 C ATOM 336 O VAL A 21 8.058 -32.194 -23.335 1.00 54.12 O ATOM 337 CB VAL A 21 5.566 -33.959 -22.293 1.00 60.33 C ATOM 338 CG1 VAL A 21 4.337 -34.084 -21.405 1.00 43.15 C ATOM 339 CG2 VAL A 21 5.194 -33.394 -23.656 1.00 4.23 C ATOM 0 H VAL A 21 5.410 -31.429 -22.034 1.00 10.25 H new ATOM 0 HA VAL A 21 6.875 -33.498 -20.641 1.00 25.33 H new ATOM 0 HB VAL A 21 5.981 -34.956 -22.439 1.00 60.33 H new ATOM 0 HG11 VAL A 21 3.593 -34.709 -21.899 1.00 43.15 H new ATOM 0 HG12 VAL A 21 4.619 -34.537 -20.455 1.00 43.15 H new ATOM 0 HG13 VAL A 21 3.917 -33.095 -21.224 1.00 43.15 H new ATOM 0 HG21 VAL A 21 4.438 -34.028 -24.119 1.00 4.23 H new ATOM 0 HG22 VAL A 21 4.798 -32.386 -23.536 1.00 4.23 H new ATOM 0 HG23 VAL A 21 6.079 -33.363 -24.291 1.00 4.23 H new ATOM 349 N GLN A 22 8.765 -34.041 -22.261 1.00 42.32 N ATOM 350 CA GLN A 22 10.005 -34.141 -23.022 1.00 71.12 C ATOM 351 C GLN A 22 9.746 -34.711 -24.413 1.00 35.43 C ATOM 352 O GLN A 22 9.017 -35.692 -24.568 1.00 24.53 O ATOM 353 CB GLN A 22 11.015 -35.017 -22.279 1.00 32.21 C ATOM 354 CG GLN A 22 10.634 -36.489 -22.244 1.00 43.51 C ATOM 355 CD GLN A 22 11.342 -37.248 -21.140 1.00 21.43 C ATOM 356 OE1 GLN A 22 11.521 -36.737 -20.034 1.00 54.40 O ATOM 357 NE2 GLN A 22 11.750 -38.478 -21.434 1.00 13.54 N ATOM 0 H GLN A 22 8.639 -34.772 -21.560 1.00 42.32 H new ATOM 0 HA GLN A 22 10.416 -33.138 -23.131 1.00 71.12 H new ATOM 0 HB2 GLN A 22 11.991 -34.914 -22.753 1.00 32.21 H new ATOM 0 HB3 GLN A 22 11.117 -34.652 -21.257 1.00 32.21 H new ATOM 0 HG2 GLN A 22 9.556 -36.578 -22.108 1.00 43.51 H new ATOM 0 HG3 GLN A 22 10.873 -36.945 -23.205 1.00 43.51 H new ATOM 0 HE21 GLN A 22 11.581 -38.863 -22.363 1.00 13.54 H new ATOM 0 HE22 GLN A 22 12.232 -39.037 -20.730 1.00 13.54 H new ATOM 366 N THR A 23 10.346 -34.090 -25.423 1.00 72.23 N ATOM 367 CA THR A 23 10.179 -34.535 -26.801 1.00 53.32 C ATOM 368 C THR A 23 11.262 -35.533 -27.192 1.00 43.02 C ATOM 369 O THR A 23 12.406 -35.428 -26.750 1.00 4.32 O ATOM 370 CB THR A 23 10.212 -33.348 -27.782 1.00 51.33 C ATOM 371 OG1 THR A 23 10.108 -33.822 -29.129 1.00 71.43 O ATOM 372 CG2 THR A 23 11.495 -32.547 -27.619 1.00 52.42 C ATOM 0 H THR A 23 10.952 -33.277 -25.313 1.00 72.23 H new ATOM 0 HA THR A 23 9.204 -35.020 -26.861 1.00 53.32 H new ATOM 0 HB THR A 23 9.366 -32.698 -27.560 1.00 51.33 H new ATOM 0 HG1 THR A 23 10.128 -33.061 -29.746 1.00 71.43 H new ATOM 0 HG21 THR A 23 11.496 -31.714 -28.322 1.00 52.42 H new ATOM 0 HG22 THR A 23 11.557 -32.163 -26.601 1.00 52.42 H new ATOM 0 HG23 THR A 23 12.353 -33.190 -27.817 1.00 52.42 H new ATOM 380 N VAL A 24 10.895 -36.502 -28.025 1.00 3.02 N ATOM 381 CA VAL A 24 11.837 -37.519 -28.477 1.00 43.22 C ATOM 382 C VAL A 24 12.017 -37.467 -29.990 1.00 61.12 C ATOM 383 O VAL A 24 11.043 -37.398 -30.741 1.00 24.04 O ATOM 384 CB VAL A 24 11.375 -38.932 -28.074 1.00 55.52 C ATOM 385 CG1 VAL A 24 10.035 -39.259 -28.717 1.00 44.41 C ATOM 386 CG2 VAL A 24 12.424 -39.964 -28.455 1.00 25.41 C ATOM 0 H VAL A 24 9.952 -36.604 -28.400 1.00 3.02 H new ATOM 0 HA VAL A 24 12.790 -37.305 -27.993 1.00 43.22 H new ATOM 0 HB VAL A 24 11.248 -38.959 -26.992 1.00 55.52 H new ATOM 0 HG11 VAL A 24 9.724 -40.261 -28.421 1.00 44.41 H new ATOM 0 HG12 VAL A 24 9.288 -38.536 -28.389 1.00 44.41 H new ATOM 0 HG13 VAL A 24 10.131 -39.215 -29.802 1.00 44.41 H new ATOM 0 HG21 VAL A 24 12.081 -40.956 -28.163 1.00 25.41 H new ATOM 0 HG22 VAL A 24 12.585 -39.938 -29.533 1.00 25.41 H new ATOM 0 HG23 VAL A 24 13.359 -39.738 -27.943 1.00 25.41 H new ATOM 396 N LYS A 25 13.269 -37.501 -30.433 1.00 63.41 N ATOM 397 CA LYS A 25 13.579 -37.460 -31.857 1.00 61.43 C ATOM 398 C LYS A 25 14.295 -38.734 -32.295 1.00 74.34 C ATOM 399 O LYS A 25 14.493 -38.967 -33.488 1.00 24.41 O ATOM 400 CB LYS A 25 14.446 -36.240 -32.177 1.00 30.43 C ATOM 401 CG LYS A 25 13.754 -34.915 -31.908 1.00 31.30 C ATOM 402 CD LYS A 25 14.728 -33.752 -31.985 1.00 50.32 C ATOM 403 CE LYS A 25 14.840 -33.212 -33.403 1.00 3.02 C ATOM 404 NZ LYS A 25 15.429 -31.844 -33.431 1.00 22.53 N ATOM 0 H LYS A 25 14.086 -37.557 -29.825 1.00 63.41 H new ATOM 0 HA LYS A 25 12.640 -37.385 -32.405 1.00 61.43 H new ATOM 0 HB2 LYS A 25 15.360 -36.289 -31.586 1.00 30.43 H new ATOM 0 HB3 LYS A 25 14.742 -36.280 -33.225 1.00 30.43 H new ATOM 0 HG2 LYS A 25 12.953 -34.768 -32.632 1.00 31.30 H new ATOM 0 HG3 LYS A 25 13.291 -34.939 -30.921 1.00 31.30 H new ATOM 0 HD2 LYS A 25 14.400 -32.956 -31.316 1.00 50.32 H new ATOM 0 HD3 LYS A 25 15.710 -34.075 -31.639 1.00 50.32 H new ATOM 0 HE2 LYS A 25 15.456 -33.885 -34.000 1.00 3.02 H new ATOM 0 HE3 LYS A 25 13.852 -33.191 -33.863 1.00 3.02 H new ATOM 0 HZ1 LYS A 25 15.488 -31.512 -34.415 1.00 22.53 H new ATOM 0 HZ2 LYS A 25 14.828 -31.196 -32.882 1.00 22.53 H new ATOM 0 HZ3 LYS A 25 16.382 -31.868 -33.016 1.00 22.53 H new TER 418 LYS A 25