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+ -117:sc= 0.0971 (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= 0.00328 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=-3.9!) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 163:sc= -0.0321 (180deg=-0.249) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.373 1.645 -0.792 1.00 14.14 N ATOM 2 CA ALA A 1 -0.830 1.944 -2.111 1.00 14.42 C ATOM 3 C ALA A 1 -1.141 0.825 -3.099 1.00 43.31 C ATOM 4 O ALA A 1 -1.729 -0.192 -2.734 1.00 53.12 O ATOM 5 CB ALA A 1 0.671 2.173 -2.024 1.00 3.20 C ATOM 0 H1 ALA A 1 -2.087 2.358 -0.541 1.00 14.14 H new ATOM 0 H2 ALA A 1 -1.813 0.703 -0.803 1.00 14.14 H new ATOM 0 H3 ALA A 1 -0.606 1.661 -0.089 1.00 14.14 H new ATOM 0 HA ALA A 1 -1.304 2.856 -2.474 1.00 14.42 H new ATOM 0 HB1 ALA A 1 1.063 2.395 -3.016 1.00 3.20 H new ATOM 0 HB2 ALA A 1 0.873 3.012 -1.358 1.00 3.20 H new ATOM 0 HB3 ALA A 1 1.154 1.276 -1.635 1.00 3.20 H new ATOM 11 N MET A 2 -0.742 1.021 -4.352 1.00 25.34 N ATOM 12 CA MET A 2 -0.977 0.027 -5.392 1.00 72.42 C ATOM 13 C MET A 2 0.340 -0.554 -5.897 1.00 73.33 C ATOM 14 O MET A 2 1.144 0.147 -6.512 1.00 32.31 O ATOM 15 CB MET A 2 -1.753 0.648 -6.555 1.00 11.31 C ATOM 16 CG MET A 2 -2.953 1.470 -6.114 1.00 53.50 C ATOM 17 SD MET A 2 -4.342 1.340 -7.256 1.00 72.24 S ATOM 18 CE MET A 2 -3.676 2.172 -8.696 1.00 12.13 C ATOM 0 H MET A 2 -0.255 1.859 -4.671 1.00 25.34 H new ATOM 0 HA MET A 2 -1.568 -0.781 -4.960 1.00 72.42 H new ATOM 0 HB2 MET A 2 -1.080 1.283 -7.132 1.00 11.31 H new ATOM 0 HB3 MET A 2 -2.092 -0.146 -7.220 1.00 11.31 H new ATOM 0 HG2 MET A 2 -3.270 1.141 -5.124 1.00 53.50 H new ATOM 0 HG3 MET A 2 -2.659 2.516 -6.024 1.00 53.50 H new ATOM 0 HE1 MET A 2 -4.421 2.174 -9.492 1.00 12.13 H new ATOM 0 HE2 MET A 2 -3.420 3.199 -8.437 1.00 12.13 H new ATOM 0 HE3 MET A 2 -2.782 1.650 -9.037 1.00 12.13 H new ATOM 28 N VAL A 3 0.554 -1.839 -5.634 1.00 23.51 N ATOM 29 CA VAL A 3 1.773 -2.515 -6.063 1.00 4.54 C ATOM 30 C VAL A 3 1.596 -3.148 -7.438 1.00 44.41 C ATOM 31 O VAL A 3 0.504 -3.591 -7.793 1.00 41.51 O ATOM 32 CB VAL A 3 2.194 -3.604 -5.059 1.00 5.05 C ATOM 33 CG1 VAL A 3 2.402 -3.005 -3.676 1.00 44.41 C ATOM 34 CG2 VAL A 3 1.159 -4.717 -5.016 1.00 32.44 C ATOM 0 H VAL A 3 -0.101 -2.433 -5.126 1.00 23.51 H new ATOM 0 HA VAL A 3 2.554 -1.756 -6.114 1.00 4.54 H new ATOM 0 HB VAL A 3 3.141 -4.031 -5.389 1.00 5.05 H new ATOM 0 HG11 VAL A 3 2.699 -3.790 -2.980 1.00 44.41 H new ATOM 0 HG12 VAL A 3 3.183 -2.246 -3.722 1.00 44.41 H new ATOM 0 HG13 VAL A 3 1.473 -2.549 -3.333 1.00 44.41 H new ATOM 0 HG21 VAL A 3 1.473 -5.478 -4.301 1.00 32.44 H new ATOM 0 HG22 VAL A 3 0.196 -4.307 -4.711 1.00 32.44 H new ATOM 0 HG23 VAL A 3 1.065 -5.165 -6.005 1.00 32.44 H new ATOM 44 N SER A 4 2.679 -3.187 -8.209 1.00 35.41 N ATOM 45 CA SER A 4 2.643 -3.764 -9.548 1.00 15.30 C ATOM 46 C SER A 4 3.459 -5.051 -9.608 1.00 3.14 C ATOM 47 O SER A 4 4.254 -5.252 -10.525 1.00 43.50 O ATOM 48 CB SER A 4 3.175 -2.760 -10.572 1.00 64.25 C ATOM 49 OG SER A 4 4.247 -2.004 -10.036 1.00 0.01 O ATOM 0 H SER A 4 3.591 -2.826 -7.929 1.00 35.41 H new ATOM 0 HA SER A 4 1.606 -4.002 -9.787 1.00 15.30 H new ATOM 0 HB2 SER A 4 3.509 -3.289 -11.465 1.00 64.25 H new ATOM 0 HB3 SER A 4 2.372 -2.090 -10.880 1.00 64.25 H new ATOM 0 HG SER A 4 4.570 -1.371 -10.711 1.00 0.01 H new ATOM 55 N GLU A 5 3.256 -5.919 -8.622 1.00 22.42 N ATOM 56 CA GLU A 5 3.974 -7.187 -8.561 1.00 64.15 C ATOM 57 C GLU A 5 3.590 -8.086 -9.733 1.00 22.30 C ATOM 58 O GLU A 5 4.422 -8.823 -10.263 1.00 50.04 O ATOM 59 CB GLU A 5 3.684 -7.901 -7.240 1.00 12.14 C ATOM 60 CG GLU A 5 2.219 -8.255 -7.049 1.00 34.25 C ATOM 61 CD GLU A 5 1.850 -8.446 -5.590 1.00 61.21 C ATOM 62 OE1 GLU A 5 2.562 -9.199 -4.893 1.00 34.42 O ATOM 63 OE2 GLU A 5 0.851 -7.843 -5.146 1.00 72.32 O ATOM 0 H GLU A 5 2.601 -5.768 -7.855 1.00 22.42 H new ATOM 0 HA GLU A 5 5.041 -6.974 -8.623 1.00 64.15 H new ATOM 0 HB2 GLU A 5 4.279 -8.813 -7.191 1.00 12.14 H new ATOM 0 HB3 GLU A 5 4.006 -7.266 -6.415 1.00 12.14 H new ATOM 0 HG2 GLU A 5 1.600 -7.466 -7.476 1.00 34.25 H new ATOM 0 HG3 GLU A 5 1.995 -9.169 -7.599 1.00 34.25 H new ATOM 70 N PHE A 6 2.324 -8.021 -10.131 1.00 41.31 N ATOM 71 CA PHE A 6 1.828 -8.830 -11.238 1.00 50.55 C ATOM 72 C PHE A 6 2.048 -8.120 -12.571 1.00 72.04 C ATOM 73 O PHE A 6 2.214 -8.762 -13.610 1.00 11.25 O ATOM 74 CB PHE A 6 0.340 -9.134 -11.049 1.00 65.02 C ATOM 75 CG PHE A 6 -0.538 -7.920 -11.155 1.00 70.40 C ATOM 76 CD1 PHE A 6 -0.989 -7.481 -12.389 1.00 51.21 C ATOM 77 CD2 PHE A 6 -0.912 -7.219 -10.020 1.00 54.23 C ATOM 78 CE1 PHE A 6 -1.798 -6.365 -12.490 1.00 40.41 C ATOM 79 CE2 PHE A 6 -1.721 -6.102 -10.115 1.00 73.21 C ATOM 80 CZ PHE A 6 -2.164 -5.674 -11.351 1.00 43.25 C ATOM 0 H PHE A 6 1.623 -7.416 -9.703 1.00 41.31 H new ATOM 0 HA PHE A 6 2.385 -9.767 -11.249 1.00 50.55 H new ATOM 0 HB2 PHE A 6 0.029 -9.864 -11.796 1.00 65.02 H new ATOM 0 HB3 PHE A 6 0.193 -9.595 -10.072 1.00 65.02 H new ATOM 0 HD1 PHE A 6 -0.705 -8.017 -13.283 1.00 51.21 H new ATOM 0 HD2 PHE A 6 -0.568 -7.549 -9.051 1.00 54.23 H new ATOM 0 HE1 PHE A 6 -2.144 -6.034 -13.458 1.00 40.41 H new ATOM 0 HE2 PHE A 6 -2.006 -5.564 -9.223 1.00 73.21 H new ATOM 0 HZ PHE A 6 -2.795 -4.801 -11.427 1.00 43.25 H new ATOM 90 N LEU A 7 2.047 -6.792 -12.535 1.00 31.11 N ATOM 91 CA LEU A 7 2.246 -5.993 -13.739 1.00 74.54 C ATOM 92 C LEU A 7 3.724 -5.925 -14.110 1.00 13.14 C ATOM 93 O LEU A 7 4.075 -5.735 -15.274 1.00 63.12 O ATOM 94 CB LEU A 7 1.693 -4.582 -13.536 1.00 1.31 C ATOM 95 CG LEU A 7 1.548 -3.729 -14.797 1.00 71.42 C ATOM 96 CD1 LEU A 7 2.892 -3.144 -15.204 1.00 35.34 C ATOM 97 CD2 LEU A 7 0.958 -4.553 -15.932 1.00 74.23 C ATOM 0 H LEU A 7 1.911 -6.246 -11.685 1.00 31.11 H new ATOM 0 HA LEU A 7 1.708 -6.473 -14.556 1.00 74.54 H new ATOM 0 HB2 LEU A 7 0.715 -4.662 -13.061 1.00 1.31 H new ATOM 0 HB3 LEU A 7 2.344 -4.055 -12.838 1.00 1.31 H new ATOM 0 HG LEU A 7 0.868 -2.906 -14.579 1.00 71.42 H new ATOM 0 HD11 LEU A 7 2.769 -2.540 -16.103 1.00 35.34 H new ATOM 0 HD12 LEU A 7 3.276 -2.520 -14.397 1.00 35.34 H new ATOM 0 HD13 LEU A 7 3.595 -3.952 -15.403 1.00 35.34 H new ATOM 0 HD21 LEU A 7 0.862 -3.931 -16.822 1.00 74.23 H new ATOM 0 HD22 LEU A 7 1.614 -5.396 -16.148 1.00 74.23 H new ATOM 0 HD23 LEU A 7 -0.025 -4.923 -15.640 1.00 74.23 H new ATOM 109 N LYS A 8 4.586 -6.083 -13.111 1.00 42.23 N ATOM 110 CA LYS A 8 6.027 -6.043 -13.331 1.00 1.31 C ATOM 111 C LYS A 8 6.502 -7.298 -14.056 1.00 2.21 C ATOM 112 O LYS A 8 7.681 -7.426 -14.385 1.00 1.11 O ATOM 113 CB LYS A 8 6.763 -5.902 -11.997 1.00 24.24 C ATOM 114 CG LYS A 8 6.685 -7.144 -11.125 1.00 11.41 C ATOM 115 CD LYS A 8 8.052 -7.779 -10.936 1.00 30.51 C ATOM 116 CE LYS A 8 8.729 -7.279 -9.669 1.00 42.14 C ATOM 117 NZ LYS A 8 8.501 -8.196 -8.519 1.00 24.52 N ATOM 0 H LYS A 8 4.312 -6.240 -12.141 1.00 42.23 H new ATOM 0 HA LYS A 8 6.250 -5.178 -13.956 1.00 1.31 H new ATOM 0 HB2 LYS A 8 7.810 -5.670 -12.192 1.00 24.24 H new ATOM 0 HB3 LYS A 8 6.346 -5.057 -11.449 1.00 24.24 H new ATOM 0 HG2 LYS A 8 6.267 -6.882 -10.153 1.00 11.41 H new ATOM 0 HG3 LYS A 8 6.007 -7.866 -11.579 1.00 11.41 H new ATOM 0 HD2 LYS A 8 7.948 -8.863 -10.890 1.00 30.51 H new ATOM 0 HD3 LYS A 8 8.680 -7.555 -11.798 1.00 30.51 H new ATOM 0 HE2 LYS A 8 9.800 -7.177 -9.845 1.00 42.14 H new ATOM 0 HE3 LYS A 8 8.351 -6.287 -9.423 1.00 42.14 H new ATOM 0 HZ1 LYS A 8 8.978 -7.820 -7.675 1.00 24.52 H new ATOM 0 HZ2 LYS A 8 7.481 -8.274 -8.334 1.00 24.52 H new ATOM 0 HZ3 LYS A 8 8.885 -9.136 -8.743 1.00 24.52 H new ATOM 131 N GLN A 9 5.577 -8.219 -14.302 1.00 72.45 N ATOM 132 CA GLN A 9 5.902 -9.464 -14.990 1.00 4.55 C ATOM 133 C GLN A 9 4.876 -9.771 -16.075 1.00 11.21 C ATOM 134 O GLN A 9 5.203 -10.366 -17.101 1.00 73.30 O ATOM 135 CB GLN A 9 5.968 -10.620 -13.991 1.00 31.32 C ATOM 136 CG GLN A 9 4.602 -11.136 -13.567 1.00 2.14 C ATOM 137 CD GLN A 9 4.625 -11.793 -12.201 1.00 21.52 C ATOM 138 OE1 GLN A 9 4.148 -11.226 -11.218 1.00 5.33 O ATOM 139 NE2 GLN A 9 5.181 -12.998 -12.132 1.00 53.45 N ATOM 0 H GLN A 9 4.597 -8.128 -14.036 1.00 72.45 H new ATOM 0 HA GLN A 9 6.877 -9.345 -15.462 1.00 4.55 H new ATOM 0 HB2 GLN A 9 6.536 -11.439 -14.433 1.00 31.32 H new ATOM 0 HB3 GLN A 9 6.515 -10.294 -13.106 1.00 31.32 H new ATOM 0 HG2 GLN A 9 3.893 -10.309 -13.556 1.00 2.14 H new ATOM 0 HG3 GLN A 9 4.244 -11.853 -14.305 1.00 2.14 H new ATOM 0 HE21 GLN A 9 5.564 -13.432 -12.972 1.00 53.45 H new ATOM 0 HE22 GLN A 9 5.224 -13.489 -11.239 1.00 53.45 H new ATOM 148 N ALA A 10 3.634 -9.361 -15.841 1.00 14.14 N ATOM 149 CA ALA A 10 2.560 -9.591 -16.799 1.00 13.11 C ATOM 150 C ALA A 10 3.008 -9.254 -18.217 1.00 12.41 C ATOM 151 O ALA A 10 2.614 -9.916 -19.176 1.00 72.55 O ATOM 152 CB ALA A 10 1.333 -8.774 -16.423 1.00 14.03 C ATOM 0 H ALA A 10 3.347 -8.868 -14.996 1.00 14.14 H new ATOM 0 HA ALA A 10 2.301 -10.649 -16.770 1.00 13.11 H new ATOM 0 HB1 ALA A 10 0.539 -8.956 -17.147 1.00 14.03 H new ATOM 0 HB2 ALA A 10 0.992 -9.066 -15.430 1.00 14.03 H new ATOM 0 HB3 ALA A 10 1.588 -7.714 -16.422 1.00 14.03 H new ATOM 158 N TRP A 11 3.832 -8.220 -18.341 1.00 51.35 N ATOM 159 CA TRP A 11 4.333 -7.794 -19.644 1.00 33.34 C ATOM 160 C TRP A 11 5.720 -8.369 -19.907 1.00 41.25 C ATOM 161 O TRP A 11 6.120 -8.548 -21.058 1.00 51.11 O ATOM 162 CB TRP A 11 4.376 -6.267 -19.722 1.00 60.33 C ATOM 163 CG TRP A 11 3.022 -5.630 -19.638 1.00 43.50 C ATOM 164 CD1 TRP A 11 2.641 -4.624 -18.797 1.00 2.44 C ATOM 165 CD2 TRP A 11 1.871 -5.956 -20.424 1.00 32.24 C ATOM 166 NE1 TRP A 11 1.322 -4.305 -19.012 1.00 30.32 N ATOM 167 CE2 TRP A 11 0.827 -5.108 -20.005 1.00 51.34 C ATOM 168 CE3 TRP A 11 1.620 -6.881 -21.441 1.00 23.02 C ATOM 169 CZ2 TRP A 11 -0.445 -5.160 -20.569 1.00 51.41 C ATOM 170 CZ3 TRP A 11 0.357 -6.931 -21.999 1.00 22.41 C ATOM 171 CH2 TRP A 11 -0.662 -6.075 -21.563 1.00 13.30 C ATOM 0 H TRP A 11 4.168 -7.661 -17.557 1.00 51.35 H new ATOM 0 HA TRP A 11 3.653 -8.170 -20.409 1.00 33.34 H new ATOM 0 HB2 TRP A 11 5.000 -5.886 -18.913 1.00 60.33 H new ATOM 0 HB3 TRP A 11 4.851 -5.971 -20.657 1.00 60.33 H new ATOM 0 HD1 TRP A 11 3.282 -4.149 -18.070 1.00 2.44 H new ATOM 0 HE1 TRP A 11 0.797 -3.587 -18.513 1.00 30.32 H new ATOM 0 HE3 TRP A 11 2.399 -7.545 -21.785 1.00 23.02 H new ATOM 0 HZ2 TRP A 11 -1.233 -4.501 -20.234 1.00 51.41 H new ATOM 0 HZ3 TRP A 11 0.152 -7.643 -22.785 1.00 22.41 H new ATOM 0 HH2 TRP A 11 -1.638 -6.138 -22.020 1.00 13.30 H new ATOM 182 N PHE A 12 6.451 -8.656 -18.835 1.00 75.32 N ATOM 183 CA PHE A 12 7.794 -9.210 -18.952 1.00 24.42 C ATOM 184 C PHE A 12 7.839 -10.643 -18.429 1.00 61.33 C ATOM 185 O PHE A 12 7.725 -10.880 -17.226 1.00 71.33 O ATOM 186 CB PHE A 12 8.795 -8.344 -18.184 1.00 14.14 C ATOM 187 CG PHE A 12 8.373 -6.908 -18.060 1.00 52.33 C ATOM 188 CD1 PHE A 12 7.412 -6.531 -17.136 1.00 0.12 C ATOM 189 CD2 PHE A 12 8.937 -5.934 -18.869 1.00 73.44 C ATOM 190 CE1 PHE A 12 7.022 -5.210 -17.020 1.00 12.15 C ATOM 191 CE2 PHE A 12 8.551 -4.612 -18.757 1.00 72.14 C ATOM 192 CZ PHE A 12 7.591 -4.250 -17.832 1.00 44.53 C ATOM 0 H PHE A 12 6.136 -8.514 -17.875 1.00 75.32 H new ATOM 0 HA PHE A 12 8.065 -9.218 -20.008 1.00 24.42 H new ATOM 0 HB2 PHE A 12 8.934 -8.761 -17.187 1.00 14.14 H new ATOM 0 HB3 PHE A 12 9.762 -8.388 -18.686 1.00 14.14 H new ATOM 0 HD1 PHE A 12 6.962 -7.278 -16.499 1.00 0.12 H new ATOM 0 HD2 PHE A 12 9.687 -6.212 -19.595 1.00 73.44 H new ATOM 0 HE1 PHE A 12 6.273 -4.929 -16.295 1.00 12.15 H new ATOM 0 HE2 PHE A 12 8.999 -3.862 -19.392 1.00 72.14 H new ATOM 0 HZ PHE A 12 7.286 -3.218 -17.744 1.00 44.53 H new ATOM 202 N ILE A 13 8.005 -11.594 -19.342 1.00 64.50 N ATOM 203 CA ILE A 13 8.066 -13.004 -18.974 1.00 13.51 C ATOM 204 C ILE A 13 9.237 -13.701 -19.657 1.00 41.44 C ATOM 205 O ILE A 13 9.480 -13.503 -20.847 1.00 62.44 O ATOM 206 CB ILE A 13 6.762 -13.737 -19.340 1.00 31.33 C ATOM 207 CG1 ILE A 13 5.902 -12.867 -20.259 1.00 62.30 C ATOM 208 CG2 ILE A 13 5.992 -14.109 -18.081 1.00 63.01 C ATOM 209 CD1 ILE A 13 4.619 -13.537 -20.698 1.00 61.15 C ATOM 0 H ILE A 13 8.100 -11.414 -20.342 1.00 64.50 H new ATOM 0 HA ILE A 13 8.205 -13.043 -17.894 1.00 13.51 H new ATOM 0 HB ILE A 13 7.016 -14.654 -19.872 1.00 31.33 H new ATOM 0 HG12 ILE A 13 5.659 -11.938 -19.744 1.00 62.30 H new ATOM 0 HG13 ILE A 13 6.483 -12.600 -21.141 1.00 62.30 H new ATOM 0 HG21 ILE A 13 5.073 -14.626 -18.356 1.00 63.01 H new ATOM 0 HG22 ILE A 13 6.604 -14.763 -17.460 1.00 63.01 H new ATOM 0 HG23 ILE A 13 5.747 -13.205 -17.524 1.00 63.01 H new ATOM 0 HD11 ILE A 13 4.060 -12.863 -21.347 1.00 61.15 H new ATOM 0 HD12 ILE A 13 4.854 -14.452 -21.242 1.00 61.15 H new ATOM 0 HD13 ILE A 13 4.017 -13.780 -19.822 1.00 61.15 H new ATOM 221 N GLU A 14 9.958 -14.518 -18.896 1.00 44.32 N ATOM 222 CA GLU A 14 11.104 -15.245 -19.430 1.00 21.13 C ATOM 223 C GLU A 14 10.652 -16.361 -20.367 1.00 34.22 C ATOM 224 O GLU A 14 10.119 -17.378 -19.926 1.00 35.34 O ATOM 225 CB GLU A 14 11.941 -15.829 -18.290 1.00 22.31 C ATOM 226 CG GLU A 14 12.534 -14.776 -17.369 1.00 24.42 C ATOM 227 CD GLU A 14 13.804 -15.247 -16.686 1.00 42.14 C ATOM 228 OE1 GLU A 14 14.594 -14.386 -16.245 1.00 14.32 O ATOM 229 OE2 GLU A 14 14.009 -16.475 -16.594 1.00 72.22 O ATOM 0 H GLU A 14 9.769 -14.693 -17.909 1.00 44.32 H new ATOM 0 HA GLU A 14 11.715 -14.543 -19.998 1.00 21.13 H new ATOM 0 HB2 GLU A 14 11.319 -16.504 -17.703 1.00 22.31 H new ATOM 0 HB3 GLU A 14 12.749 -16.426 -18.713 1.00 22.31 H new ATOM 0 HG2 GLU A 14 12.748 -13.875 -17.944 1.00 24.42 H new ATOM 0 HG3 GLU A 14 11.798 -14.504 -16.612 1.00 24.42 H new ATOM 236 N ASN A 15 10.868 -16.162 -21.663 1.00 0.31 N ATOM 237 CA ASN A 15 10.482 -17.150 -22.663 1.00 73.13 C ATOM 238 C ASN A 15 11.488 -18.296 -22.713 1.00 0.20 C ATOM 239 O ASN A 15 11.110 -19.467 -22.714 1.00 11.34 O ATOM 240 CB ASN A 15 10.370 -16.495 -24.041 1.00 53.33 C ATOM 241 CG ASN A 15 10.260 -17.514 -25.159 1.00 15.20 C ATOM 242 OD1 ASN A 15 9.349 -18.342 -25.171 1.00 22.51 O ATOM 243 ND2 ASN A 15 11.189 -17.457 -26.105 1.00 44.33 N ATOM 0 H ASN A 15 11.308 -15.325 -22.045 1.00 0.31 H new ATOM 0 HA ASN A 15 9.510 -17.555 -22.380 1.00 73.13 H new ATOM 0 HB2 ASN A 15 9.497 -15.843 -24.060 1.00 53.33 H new ATOM 0 HB3 ASN A 15 11.242 -15.864 -24.212 1.00 53.33 H new ATOM 0 HD21 ASN A 15 11.166 -18.117 -26.883 1.00 44.33 H new ATOM 0 HD22 ASN A 15 11.926 -16.754 -26.054 1.00 44.33 H new ATOM 250 N GLU A 16 12.771 -17.948 -22.754 1.00 34.41 N ATOM 251 CA GLU A 16 13.831 -18.948 -22.804 1.00 32.21 C ATOM 252 C GLU A 16 13.720 -19.918 -21.631 1.00 1.22 C ATOM 253 O GLU A 16 13.954 -21.117 -21.780 1.00 12.34 O ATOM 254 CB GLU A 16 15.203 -18.270 -22.792 1.00 35.33 C ATOM 255 CG GLU A 16 15.455 -17.385 -24.001 1.00 33.14 C ATOM 256 CD GLU A 16 16.064 -18.145 -25.163 1.00 1.31 C ATOM 257 OE1 GLU A 16 17.195 -17.802 -25.567 1.00 24.44 O ATOM 258 OE2 GLU A 16 15.410 -19.081 -25.669 1.00 4.52 O ATOM 0 H GLU A 16 13.101 -16.983 -22.754 1.00 34.41 H new ATOM 0 HA GLU A 16 13.720 -19.512 -23.730 1.00 32.21 H new ATOM 0 HB2 GLU A 16 15.294 -17.669 -21.887 1.00 35.33 H new ATOM 0 HB3 GLU A 16 15.977 -19.036 -22.745 1.00 35.33 H new ATOM 0 HG2 GLU A 16 14.515 -16.934 -24.319 1.00 33.14 H new ATOM 0 HG3 GLU A 16 16.120 -16.569 -23.717 1.00 33.14 H new ATOM 265 N GLU A 17 13.363 -19.389 -20.465 1.00 14.42 N ATOM 266 CA GLU A 17 13.222 -20.207 -19.266 1.00 44.11 C ATOM 267 C GLU A 17 11.752 -20.386 -18.898 1.00 42.24 C ATOM 268 O GLU A 17 11.399 -20.434 -17.721 1.00 15.24 O ATOM 269 CB GLU A 17 13.978 -19.572 -18.097 1.00 63.10 C ATOM 270 CG GLU A 17 15.476 -19.829 -18.129 1.00 35.00 C ATOM 271 CD GLU A 17 16.139 -19.579 -16.789 1.00 1.04 C ATOM 272 OE1 GLU A 17 17.383 -19.469 -16.754 1.00 72.53 O ATOM 273 OE2 GLU A 17 15.416 -19.493 -15.775 1.00 34.14 O ATOM 0 H GLU A 17 13.166 -18.398 -20.325 1.00 14.42 H new ATOM 0 HA GLU A 17 13.648 -21.188 -19.475 1.00 44.11 H new ATOM 0 HB2 GLU A 17 13.802 -18.496 -18.103 1.00 63.10 H new ATOM 0 HB3 GLU A 17 13.572 -19.956 -17.161 1.00 63.10 H new ATOM 0 HG2 GLU A 17 15.658 -20.860 -18.433 1.00 35.00 H new ATOM 0 HG3 GLU A 17 15.935 -19.189 -18.882 1.00 35.00 H new ATOM 280 N GLN A 18 10.902 -20.483 -19.915 1.00 34.00 N ATOM 281 CA GLN A 18 9.470 -20.655 -19.699 1.00 30.13 C ATOM 282 C GLN A 18 9.173 -22.015 -19.075 1.00 62.15 C ATOM 283 O GLN A 18 9.743 -23.029 -19.477 1.00 31.23 O ATOM 284 CB GLN A 18 8.712 -20.510 -21.020 1.00 2.15 C ATOM 285 CG GLN A 18 7.201 -20.543 -20.861 1.00 13.45 C ATOM 286 CD GLN A 18 6.614 -19.174 -20.575 1.00 22.24 C ATOM 287 OE1 GLN A 18 7.155 -18.409 -19.776 1.00 11.12 O ATOM 288 NE2 GLN A 18 5.502 -18.858 -21.227 1.00 72.44 N ATOM 0 H GLN A 18 11.180 -20.445 -20.896 1.00 34.00 H new ATOM 0 HA GLN A 18 9.136 -19.879 -19.010 1.00 30.13 H new ATOM 0 HB2 GLN A 18 8.999 -19.571 -21.493 1.00 2.15 H new ATOM 0 HB3 GLN A 18 9.016 -21.311 -21.693 1.00 2.15 H new ATOM 0 HG2 GLN A 18 6.753 -20.944 -21.770 1.00 13.45 H new ATOM 0 HG3 GLN A 18 6.940 -21.223 -20.050 1.00 13.45 H new ATOM 0 HE21 GLN A 18 5.088 -19.523 -21.880 1.00 72.44 H new ATOM 0 HE22 GLN A 18 5.062 -17.951 -21.075 1.00 72.44 H new ATOM 297 N GLU A 19 8.278 -22.028 -18.092 1.00 43.54 N ATOM 298 CA GLU A 19 7.908 -23.264 -17.413 1.00 54.44 C ATOM 299 C GLU A 19 7.304 -24.264 -18.395 1.00 54.42 C ATOM 300 O GLU A 19 6.287 -23.987 -19.033 1.00 65.23 O ATOM 301 CB GLU A 19 6.913 -22.974 -16.287 1.00 24.32 C ATOM 302 CG GLU A 19 7.524 -22.226 -15.114 1.00 12.13 C ATOM 303 CD GLU A 19 6.626 -22.225 -13.892 1.00 1.13 C ATOM 304 OE1 GLU A 19 6.645 -21.225 -13.143 1.00 71.14 O ATOM 305 OE2 GLU A 19 5.905 -23.223 -13.683 1.00 43.04 O ATOM 0 H GLU A 19 7.796 -21.197 -17.748 1.00 43.54 H new ATOM 0 HA GLU A 19 8.812 -23.700 -16.987 1.00 54.44 H new ATOM 0 HB2 GLU A 19 6.084 -22.390 -16.687 1.00 24.32 H new ATOM 0 HB3 GLU A 19 6.497 -23.916 -15.930 1.00 24.32 H new ATOM 0 HG2 GLU A 19 8.481 -22.680 -14.857 1.00 12.13 H new ATOM 0 HG3 GLU A 19 7.729 -21.197 -15.411 1.00 12.13 H new ATOM 312 N TYR A 20 7.936 -25.426 -18.511 1.00 5.31 N ATOM 313 CA TYR A 20 7.464 -26.466 -19.417 1.00 23.23 C ATOM 314 C TYR A 20 7.988 -27.835 -18.994 1.00 32.44 C ATOM 315 O TYR A 20 9.173 -27.997 -18.701 1.00 53.03 O ATOM 316 CB TYR A 20 7.902 -26.161 -20.850 1.00 62.11 C ATOM 317 CG TYR A 20 6.918 -25.305 -21.615 1.00 33.41 C ATOM 318 CD1 TYR A 20 7.314 -24.106 -22.195 1.00 33.32 C ATOM 319 CD2 TYR A 20 5.592 -25.695 -21.757 1.00 32.23 C ATOM 320 CE1 TYR A 20 6.418 -23.321 -22.894 1.00 14.22 C ATOM 321 CE2 TYR A 20 4.689 -24.917 -22.455 1.00 43.22 C ATOM 322 CZ TYR A 20 5.107 -23.731 -23.022 1.00 12.43 C ATOM 323 OH TYR A 20 4.211 -22.952 -23.717 1.00 55.31 O ATOM 0 H TYR A 20 8.777 -25.672 -17.989 1.00 5.31 H new ATOM 0 HA TYR A 20 6.375 -26.484 -19.373 1.00 23.23 H new ATOM 0 HB2 TYR A 20 8.868 -25.656 -20.826 1.00 62.11 H new ATOM 0 HB3 TYR A 20 8.046 -27.100 -21.385 1.00 62.11 H new ATOM 0 HD1 TYR A 20 8.340 -23.782 -22.098 1.00 33.32 H new ATOM 0 HD2 TYR A 20 5.262 -26.623 -21.314 1.00 32.23 H new ATOM 0 HE1 TYR A 20 6.742 -22.391 -23.338 1.00 14.22 H new ATOM 0 HE2 TYR A 20 3.662 -25.235 -22.556 1.00 43.22 H new ATOM 0 HH TYR A 20 3.331 -23.384 -23.714 1.00 55.31 H new ATOM 333 N VAL A 21 7.095 -28.820 -18.964 1.00 11.31 N ATOM 334 CA VAL A 21 7.465 -30.176 -18.579 1.00 21.32 C ATOM 335 C VAL A 21 8.049 -30.943 -19.760 1.00 72.11 C ATOM 336 O VAL A 21 7.538 -30.864 -20.877 1.00 13.12 O ATOM 337 CB VAL A 21 6.256 -30.952 -18.024 1.00 74.24 C ATOM 338 CG1 VAL A 21 5.686 -30.250 -16.801 1.00 30.40 C ATOM 339 CG2 VAL A 21 5.191 -31.117 -19.099 1.00 1.05 C ATOM 0 H VAL A 21 6.110 -28.703 -19.202 1.00 11.31 H new ATOM 0 HA VAL A 21 8.220 -30.088 -17.798 1.00 21.32 H new ATOM 0 HB VAL A 21 6.591 -31.944 -17.720 1.00 74.24 H new ATOM 0 HG11 VAL A 21 4.833 -30.813 -16.423 1.00 30.40 H new ATOM 0 HG12 VAL A 21 6.451 -30.188 -16.027 1.00 30.40 H new ATOM 0 HG13 VAL A 21 5.365 -29.245 -17.075 1.00 30.40 H new ATOM 0 HG21 VAL A 21 4.344 -31.667 -18.690 1.00 1.05 H new ATOM 0 HG22 VAL A 21 4.858 -30.135 -19.435 1.00 1.05 H new ATOM 0 HG23 VAL A 21 5.608 -31.667 -19.943 1.00 1.05 H new ATOM 349 N GLN A 22 9.122 -31.685 -19.505 1.00 74.01 N ATOM 350 CA GLN A 22 9.775 -32.466 -20.548 1.00 70.45 C ATOM 351 C GLN A 22 9.188 -33.872 -20.625 1.00 14.24 C ATOM 352 O GLN A 22 9.085 -34.570 -19.615 1.00 1.40 O ATOM 353 CB GLN A 22 11.281 -32.543 -20.290 1.00 33.50 C ATOM 354 CG GLN A 22 12.075 -33.071 -21.474 1.00 20.12 C ATOM 355 CD GLN A 22 12.436 -31.983 -22.466 1.00 21.21 C ATOM 356 OE1 GLN A 22 11.594 -31.531 -23.242 1.00 42.51 O ATOM 357 NE2 GLN A 22 13.693 -31.557 -22.446 1.00 4.34 N ATOM 0 H GLN A 22 9.557 -31.761 -18.586 1.00 74.01 H new ATOM 0 HA GLN A 22 9.602 -31.967 -21.502 1.00 70.45 H new ATOM 0 HB2 GLN A 22 11.648 -31.550 -20.031 1.00 33.50 H new ATOM 0 HB3 GLN A 22 11.461 -33.184 -19.427 1.00 33.50 H new ATOM 0 HG2 GLN A 22 12.987 -33.545 -21.112 1.00 20.12 H new ATOM 0 HG3 GLN A 22 11.495 -33.842 -21.981 1.00 20.12 H new ATOM 0 HE21 GLN A 22 14.358 -31.960 -21.786 1.00 4.34 H new ATOM 0 HE22 GLN A 22 13.994 -30.827 -23.091 1.00 4.34 H new ATOM 366 N THR A 23 8.802 -34.282 -21.829 1.00 20.51 N ATOM 367 CA THR A 23 8.223 -35.604 -22.037 1.00 4.22 C ATOM 368 C THR A 23 9.225 -36.546 -22.694 1.00 45.33 C ATOM 369 O THR A 23 9.938 -36.161 -23.621 1.00 65.03 O ATOM 370 CB THR A 23 6.956 -35.531 -22.909 1.00 72.00 C ATOM 371 OG1 THR A 23 7.289 -35.056 -24.218 1.00 74.13 O ATOM 372 CG2 THR A 23 5.918 -34.614 -22.280 1.00 10.21 C ATOM 0 H THR A 23 8.880 -33.718 -22.675 1.00 20.51 H new ATOM 0 HA THR A 23 7.956 -35.991 -21.053 1.00 4.22 H new ATOM 0 HB THR A 23 6.534 -36.533 -22.983 1.00 72.00 H new ATOM 0 HG1 THR A 23 6.478 -35.014 -24.767 1.00 74.13 H new ATOM 0 HG21 THR A 23 5.032 -34.578 -22.914 1.00 10.21 H new ATOM 0 HG22 THR A 23 5.645 -34.995 -21.296 1.00 10.21 H new ATOM 0 HG23 THR A 23 6.332 -33.611 -22.179 1.00 10.21 H new ATOM 380 N VAL A 24 9.275 -37.782 -22.209 1.00 74.33 N ATOM 381 CA VAL A 24 10.189 -38.780 -22.752 1.00 33.44 C ATOM 382 C VAL A 24 9.496 -40.129 -22.915 1.00 41.32 C ATOM 383 O VAL A 24 8.766 -40.576 -22.030 1.00 41.14 O ATOM 384 CB VAL A 24 11.426 -38.957 -21.851 1.00 14.02 C ATOM 385 CG1 VAL A 24 11.025 -39.530 -20.500 1.00 10.32 C ATOM 386 CG2 VAL A 24 12.457 -39.845 -22.531 1.00 0.43 C ATOM 0 H VAL A 24 8.693 -38.117 -21.441 1.00 74.33 H new ATOM 0 HA VAL A 24 10.509 -38.418 -23.729 1.00 33.44 H new ATOM 0 HB VAL A 24 11.876 -37.978 -21.685 1.00 14.02 H new ATOM 0 HG11 VAL A 24 11.912 -39.648 -19.877 1.00 10.32 H new ATOM 0 HG12 VAL A 24 10.325 -38.852 -20.011 1.00 10.32 H new ATOM 0 HG13 VAL A 24 10.550 -40.501 -20.643 1.00 10.32 H new ATOM 0 HG21 VAL A 24 13.324 -39.959 -21.881 1.00 0.43 H new ATOM 0 HG22 VAL A 24 12.020 -40.824 -22.729 1.00 0.43 H new ATOM 0 HG23 VAL A 24 12.766 -39.389 -23.471 1.00 0.43 H new ATOM 396 N LYS A 25 9.730 -40.773 -24.053 1.00 61.51 N ATOM 397 CA LYS A 25 9.131 -42.073 -24.334 1.00 52.31 C ATOM 398 C LYS A 25 10.090 -43.203 -23.976 1.00 62.23 C ATOM 399 O LYS A 25 9.821 -43.997 -23.075 1.00 34.23 O ATOM 400 CB LYS A 25 8.741 -42.169 -25.811 1.00 13.22 C ATOM 401 CG LYS A 25 7.682 -43.221 -26.093 1.00 11.40 C ATOM 402 CD LYS A 25 8.295 -44.602 -26.246 1.00 23.45 C ATOM 403 CE LYS A 25 7.306 -45.588 -26.847 1.00 73.25 C ATOM 404 NZ LYS A 25 7.012 -45.278 -28.274 1.00 12.20 N ATOM 0 H LYS A 25 10.330 -40.416 -24.796 1.00 61.51 H new ATOM 0 HA LYS A 25 8.235 -42.173 -23.721 1.00 52.31 H new ATOM 0 HB2 LYS A 25 8.375 -41.198 -26.145 1.00 13.22 H new ATOM 0 HB3 LYS A 25 9.631 -42.394 -26.399 1.00 13.22 H new ATOM 0 HG2 LYS A 25 6.954 -43.233 -25.281 1.00 11.40 H new ATOM 0 HG3 LYS A 25 7.141 -42.959 -27.002 1.00 11.40 H new ATOM 0 HD2 LYS A 25 9.179 -44.540 -26.880 1.00 23.45 H new ATOM 0 HD3 LYS A 25 8.625 -44.964 -25.273 1.00 23.45 H new ATOM 0 HE2 LYS A 25 7.708 -46.598 -26.770 1.00 73.25 H new ATOM 0 HE3 LYS A 25 6.380 -45.569 -26.273 1.00 73.25 H new ATOM 0 HZ1 LYS A 25 6.578 -46.107 -28.727 1.00 12.20 H new ATOM 0 HZ2 LYS A 25 6.357 -44.472 -28.326 1.00 12.20 H new ATOM 0 HZ3 LYS A 25 7.896 -45.038 -28.766 1.00 12.20 H new TER 418 LYS A 25