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+ -118:sc= 0.1 (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= -1.09 K(o=-1.1,f=-5.2!) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.034) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 151:sc= -0.169 (180deg=-1.14) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.515 1.258 -1.613 1.00 60.40 N ATOM 2 CA ALA A 1 -0.964 1.542 -2.932 1.00 71.23 C ATOM 3 C ALA A 1 -1.313 0.436 -3.923 1.00 24.24 C ATOM 4 O ALA A 1 -1.940 -0.559 -3.560 1.00 64.35 O ATOM 5 CB ALA A 1 0.545 1.720 -2.847 1.00 15.30 C ATOM 0 H1 ALA A 1 -2.193 2.003 -1.352 1.00 60.40 H new ATOM 0 H2 ALA A 1 -2.001 0.339 -1.630 1.00 60.40 H new ATOM 0 H3 ALA A 1 -0.745 1.230 -0.914 1.00 60.40 H new ATOM 0 HA ALA A 1 -1.409 2.470 -3.292 1.00 71.23 H new ATOM 0 HB1 ALA A 1 0.943 1.932 -3.839 1.00 15.30 H new ATOM 0 HB2 ALA A 1 0.776 2.550 -2.179 1.00 15.30 H new ATOM 0 HB3 ALA A 1 0.998 0.807 -2.462 1.00 15.30 H new ATOM 11 N MET A 2 -0.903 0.617 -5.174 1.00 3.43 N ATOM 12 CA MET A 2 -1.172 -0.366 -6.216 1.00 61.40 C ATOM 13 C MET A 2 0.114 -1.062 -6.653 1.00 13.54 C ATOM 14 O MET A 2 1.000 -0.439 -7.237 1.00 4.30 O ATOM 15 CB MET A 2 -1.837 0.304 -7.420 1.00 33.42 C ATOM 16 CG MET A 2 -3.012 1.194 -7.047 1.00 60.35 C ATOM 17 SD MET A 2 -4.282 1.238 -8.326 1.00 52.43 S ATOM 18 CE MET A 2 -5.444 0.033 -7.691 1.00 75.54 C ATOM 0 H MET A 2 -0.383 1.436 -5.490 1.00 3.43 H new ATOM 0 HA MET A 2 -1.849 -1.116 -5.807 1.00 61.40 H new ATOM 0 HB2 MET A 2 -1.094 0.900 -7.950 1.00 33.42 H new ATOM 0 HB3 MET A 2 -2.180 -0.466 -8.111 1.00 33.42 H new ATOM 0 HG2 MET A 2 -3.452 0.837 -6.116 1.00 60.35 H new ATOM 0 HG3 MET A 2 -2.652 2.206 -6.863 1.00 60.35 H new ATOM 0 HE1 MET A 2 -6.289 -0.053 -8.374 1.00 75.54 H new ATOM 0 HE2 MET A 2 -4.951 -0.935 -7.600 1.00 75.54 H new ATOM 0 HE3 MET A 2 -5.801 0.352 -6.712 1.00 75.54 H new ATOM 28 N VAL A 3 0.209 -2.356 -6.365 1.00 14.22 N ATOM 29 CA VAL A 3 1.386 -3.136 -6.729 1.00 14.45 C ATOM 30 C VAL A 3 1.208 -3.795 -8.091 1.00 62.44 C ATOM 31 O VAL A 3 0.093 -4.132 -8.489 1.00 30.31 O ATOM 32 CB VAL A 3 1.685 -4.223 -5.679 1.00 51.32 C ATOM 33 CG1 VAL A 3 1.887 -3.599 -4.307 1.00 32.14 C ATOM 34 CG2 VAL A 3 0.566 -5.253 -5.646 1.00 64.24 C ATOM 0 H VAL A 3 -0.515 -2.886 -5.881 1.00 14.22 H new ATOM 0 HA VAL A 3 2.226 -2.442 -6.772 1.00 14.45 H new ATOM 0 HB VAL A 3 2.608 -4.731 -5.960 1.00 51.32 H new ATOM 0 HG11 VAL A 3 2.097 -4.382 -3.578 1.00 32.14 H new ATOM 0 HG12 VAL A 3 2.725 -2.903 -4.344 1.00 32.14 H new ATOM 0 HG13 VAL A 3 0.984 -3.064 -4.014 1.00 32.14 H new ATOM 0 HG21 VAL A 3 0.793 -6.013 -4.899 1.00 64.24 H new ATOM 0 HG22 VAL A 3 -0.373 -4.762 -5.390 1.00 64.24 H new ATOM 0 HG23 VAL A 3 0.475 -5.722 -6.625 1.00 64.24 H new ATOM 44 N SER A 4 2.316 -3.977 -8.803 1.00 72.43 N ATOM 45 CA SER A 4 2.283 -4.594 -10.124 1.00 73.42 C ATOM 46 C SER A 4 3.216 -5.800 -10.184 1.00 42.44 C ATOM 47 O SER A 4 4.024 -5.926 -11.104 1.00 22.23 O ATOM 48 CB SER A 4 2.676 -3.576 -11.196 1.00 23.00 C ATOM 49 OG SER A 4 3.684 -2.700 -10.721 1.00 52.33 O ATOM 0 H SER A 4 3.247 -3.706 -8.487 1.00 72.43 H new ATOM 0 HA SER A 4 1.265 -4.935 -10.313 1.00 73.42 H new ATOM 0 HB2 SER A 4 3.032 -4.098 -12.084 1.00 23.00 H new ATOM 0 HB3 SER A 4 1.800 -3.000 -11.494 1.00 23.00 H new ATOM 0 HG SER A 4 3.919 -2.060 -11.425 1.00 52.33 H new ATOM 55 N GLU A 5 3.098 -6.682 -9.197 1.00 52.11 N ATOM 56 CA GLU A 5 3.932 -7.877 -9.137 1.00 54.31 C ATOM 57 C GLU A 5 3.605 -8.826 -10.286 1.00 71.31 C ATOM 58 O GLU A 5 4.482 -9.519 -10.802 1.00 42.14 O ATOM 59 CB GLU A 5 3.740 -8.593 -7.799 1.00 14.13 C ATOM 60 CG GLU A 5 2.327 -9.107 -7.581 1.00 35.13 C ATOM 61 CD GLU A 5 2.114 -9.653 -6.182 1.00 55.31 C ATOM 62 OE1 GLU A 5 2.983 -10.410 -5.702 1.00 44.15 O ATOM 63 OE2 GLU A 5 1.078 -9.323 -5.567 1.00 72.24 O ATOM 0 H GLU A 5 2.434 -6.592 -8.428 1.00 52.11 H new ATOM 0 HA GLU A 5 4.973 -7.568 -9.229 1.00 54.31 H new ATOM 0 HB2 GLU A 5 4.435 -9.431 -7.742 1.00 14.13 H new ATOM 0 HB3 GLU A 5 3.998 -7.909 -6.990 1.00 14.13 H new ATOM 0 HG2 GLU A 5 1.618 -8.299 -7.763 1.00 35.13 H new ATOM 0 HG3 GLU A 5 2.113 -9.890 -8.309 1.00 35.13 H new ATOM 70 N PHE A 6 2.336 -8.853 -10.681 1.00 64.31 N ATOM 71 CA PHE A 6 1.892 -9.719 -11.768 1.00 3.43 C ATOM 72 C PHE A 6 2.077 -9.034 -13.119 1.00 0.44 C ATOM 73 O PHE A 6 2.316 -9.690 -14.133 1.00 62.10 O ATOM 74 CB PHE A 6 0.424 -10.103 -11.574 1.00 52.45 C ATOM 75 CG PHE A 6 -0.513 -8.929 -11.614 1.00 61.24 C ATOM 76 CD1 PHE A 6 -0.870 -8.271 -10.449 1.00 0.22 C ATOM 77 CD2 PHE A 6 -1.037 -8.485 -12.818 1.00 1.12 C ATOM 78 CE1 PHE A 6 -1.731 -7.190 -10.482 1.00 75.41 C ATOM 79 CE2 PHE A 6 -1.898 -7.405 -12.857 1.00 53.13 C ATOM 80 CZ PHE A 6 -2.247 -6.758 -11.688 1.00 11.31 C ATOM 0 H PHE A 6 1.597 -8.286 -10.265 1.00 64.31 H new ATOM 0 HA PHE A 6 2.502 -10.622 -11.753 1.00 3.43 H new ATOM 0 HB2 PHE A 6 0.137 -10.813 -12.349 1.00 52.45 H new ATOM 0 HB3 PHE A 6 0.314 -10.613 -10.617 1.00 52.45 H new ATOM 0 HD1 PHE A 6 -0.471 -8.606 -9.503 1.00 0.22 H new ATOM 0 HD2 PHE A 6 -0.769 -8.988 -13.735 1.00 1.12 H new ATOM 0 HE1 PHE A 6 -2.000 -6.684 -9.566 1.00 75.41 H new ATOM 0 HE2 PHE A 6 -2.298 -7.067 -13.802 1.00 53.13 H new ATOM 0 HZ PHE A 6 -2.922 -5.916 -11.717 1.00 11.31 H new ATOM 90 N LEU A 7 1.964 -7.710 -13.124 1.00 71.02 N ATOM 91 CA LEU A 7 2.118 -6.934 -14.350 1.00 33.20 C ATOM 92 C LEU A 7 3.592 -6.740 -14.690 1.00 51.20 C ATOM 93 O LEU A 7 3.953 -6.556 -15.853 1.00 24.44 O ATOM 94 CB LEU A 7 1.432 -5.574 -14.206 1.00 23.34 C ATOM 95 CG LEU A 7 1.239 -4.779 -15.497 1.00 63.45 C ATOM 96 CD1 LEU A 7 2.532 -4.085 -15.895 1.00 44.31 C ATOM 97 CD2 LEU A 7 0.755 -5.690 -16.617 1.00 11.25 C ATOM 0 H LEU A 7 1.766 -7.152 -12.293 1.00 71.02 H new ATOM 0 HA LEU A 7 1.647 -7.487 -15.163 1.00 33.20 H new ATOM 0 HB2 LEU A 7 0.455 -5.729 -13.749 1.00 23.34 H new ATOM 0 HB3 LEU A 7 2.015 -4.967 -13.513 1.00 23.34 H new ATOM 0 HG LEU A 7 0.480 -4.016 -15.321 1.00 63.45 H new ATOM 0 HD11 LEU A 7 2.375 -3.524 -16.816 1.00 44.31 H new ATOM 0 HD12 LEU A 7 2.838 -3.402 -15.102 1.00 44.31 H new ATOM 0 HD13 LEU A 7 3.312 -4.830 -16.052 1.00 44.31 H new ATOM 0 HD21 LEU A 7 0.623 -5.107 -17.529 1.00 11.25 H new ATOM 0 HD22 LEU A 7 1.491 -6.475 -16.791 1.00 11.25 H new ATOM 0 HD23 LEU A 7 -0.196 -6.141 -16.334 1.00 11.25 H new ATOM 109 N LYS A 8 4.440 -6.783 -13.668 1.00 61.12 N ATOM 110 CA LYS A 8 5.876 -6.615 -13.858 1.00 21.55 C ATOM 111 C LYS A 8 6.484 -7.844 -14.528 1.00 15.41 C ATOM 112 O LYS A 8 7.677 -7.871 -14.829 1.00 15.44 O ATOM 113 CB LYS A 8 6.563 -6.363 -12.513 1.00 75.22 C ATOM 114 CG LYS A 8 8.042 -6.042 -12.637 1.00 12.44 C ATOM 115 CD LYS A 8 8.577 -5.386 -11.375 1.00 10.33 C ATOM 116 CE LYS A 8 9.818 -4.555 -11.662 1.00 24.02 C ATOM 117 NZ LYS A 8 9.474 -3.158 -12.048 1.00 23.54 N ATOM 0 H LYS A 8 4.158 -6.933 -12.699 1.00 61.12 H new ATOM 0 HA LYS A 8 6.033 -5.754 -14.507 1.00 21.55 H new ATOM 0 HB2 LYS A 8 6.062 -5.538 -12.007 1.00 75.22 H new ATOM 0 HB3 LYS A 8 6.442 -7.244 -11.882 1.00 75.22 H new ATOM 0 HG2 LYS A 8 8.599 -6.958 -12.836 1.00 12.44 H new ATOM 0 HG3 LYS A 8 8.202 -5.380 -13.488 1.00 12.44 H new ATOM 0 HD2 LYS A 8 7.806 -4.751 -10.939 1.00 10.33 H new ATOM 0 HD3 LYS A 8 8.814 -6.153 -10.637 1.00 10.33 H new ATOM 0 HE2 LYS A 8 10.457 -4.541 -10.779 1.00 24.02 H new ATOM 0 HE3 LYS A 8 10.391 -5.022 -12.463 1.00 24.02 H new ATOM 0 HZ1 LYS A 8 10.347 -2.625 -12.235 1.00 23.54 H new ATOM 0 HZ2 LYS A 8 8.885 -3.170 -12.905 1.00 23.54 H new ATOM 0 HZ3 LYS A 8 8.950 -2.703 -11.274 1.00 23.54 H new ATOM 131 N GLN A 9 5.655 -8.856 -14.760 1.00 74.30 N ATOM 132 CA GLN A 9 6.111 -10.086 -15.396 1.00 24.42 C ATOM 133 C GLN A 9 5.145 -10.524 -16.491 1.00 72.42 C ATOM 134 O GLN A 9 5.551 -11.120 -17.489 1.00 14.12 O ATOM 135 CB GLN A 9 6.260 -11.198 -14.356 1.00 31.21 C ATOM 136 CG GLN A 9 4.938 -11.824 -13.941 1.00 0.32 C ATOM 137 CD GLN A 9 4.995 -12.447 -12.560 1.00 63.01 C ATOM 138 OE1 GLN A 9 4.340 -11.980 -11.628 1.00 22.11 O ATOM 139 NE2 GLN A 9 5.781 -13.508 -12.422 1.00 23.35 N ATOM 0 H GLN A 9 4.664 -8.849 -14.517 1.00 74.30 H new ATOM 0 HA GLN A 9 7.082 -9.891 -15.851 1.00 24.42 H new ATOM 0 HB2 GLN A 9 6.910 -11.975 -14.758 1.00 31.21 H new ATOM 0 HB3 GLN A 9 6.754 -10.794 -13.473 1.00 31.21 H new ATOM 0 HG2 GLN A 9 4.158 -11.063 -13.960 1.00 0.32 H new ATOM 0 HG3 GLN A 9 4.657 -12.586 -14.668 1.00 0.32 H new ATOM 0 HE21 GLN A 9 6.306 -13.861 -13.222 1.00 23.35 H new ATOM 0 HE22 GLN A 9 5.860 -13.970 -11.516 1.00 23.35 H new ATOM 148 N ALA A 10 3.864 -10.226 -16.298 1.00 4.42 N ATOM 149 CA ALA A 10 2.840 -10.587 -17.270 1.00 63.11 C ATOM 150 C ALA A 10 3.289 -10.256 -18.689 1.00 64.13 C ATOM 151 O ALA A 10 2.983 -10.985 -19.633 1.00 2.21 O ATOM 152 CB ALA A 10 1.533 -9.877 -16.949 1.00 25.12 C ATOM 0 H ALA A 10 3.511 -9.735 -15.477 1.00 4.42 H new ATOM 0 HA ALA A 10 2.680 -11.664 -17.209 1.00 63.11 H new ATOM 0 HB1 ALA A 10 0.777 -10.156 -17.683 1.00 25.12 H new ATOM 0 HB2 ALA A 10 1.196 -10.167 -15.954 1.00 25.12 H new ATOM 0 HB3 ALA A 10 1.688 -8.798 -16.980 1.00 25.12 H new ATOM 158 N TRP A 11 4.016 -9.153 -18.833 1.00 35.44 N ATOM 159 CA TRP A 11 4.506 -8.726 -20.138 1.00 40.10 C ATOM 160 C TRP A 11 5.947 -9.177 -20.353 1.00 14.13 C ATOM 161 O TRP A 11 6.389 -9.356 -21.488 1.00 13.32 O ATOM 162 CB TRP A 11 4.410 -7.205 -20.269 1.00 11.03 C ATOM 163 CG TRP A 11 3.001 -6.694 -20.237 1.00 3.15 C ATOM 164 CD1 TRP A 11 2.508 -5.701 -19.439 1.00 52.03 C ATOM 165 CD2 TRP A 11 1.905 -7.152 -21.035 1.00 60.03 C ATOM 166 NE1 TRP A 11 1.171 -5.514 -19.694 1.00 74.33 N ATOM 167 CE2 TRP A 11 0.777 -6.391 -20.670 1.00 30.51 C ATOM 168 CE3 TRP A 11 1.767 -8.129 -22.025 1.00 12.11 C ATOM 169 CZ2 TRP A 11 -0.470 -6.580 -21.259 1.00 73.22 C ATOM 170 CZ3 TRP A 11 0.528 -8.315 -22.609 1.00 22.25 C ATOM 171 CH2 TRP A 11 -0.577 -7.544 -22.225 1.00 41.42 C ATOM 0 H TRP A 11 4.279 -8.539 -18.062 1.00 35.44 H new ATOM 0 HA TRP A 11 3.882 -9.190 -20.902 1.00 40.10 H new ATOM 0 HB2 TRP A 11 4.976 -6.741 -19.461 1.00 11.03 H new ATOM 0 HB3 TRP A 11 4.879 -6.898 -21.204 1.00 11.03 H new ATOM 0 HD1 TRP A 11 3.084 -5.145 -18.714 1.00 52.03 H new ATOM 0 HE1 TRP A 11 0.569 -4.833 -19.232 1.00 74.33 H new ATOM 0 HE3 TRP A 11 2.613 -8.728 -22.328 1.00 12.11 H new ATOM 0 HZ2 TRP A 11 -1.323 -5.987 -20.964 1.00 73.22 H new ATOM 0 HZ3 TRP A 11 0.410 -9.068 -23.374 1.00 22.25 H new ATOM 0 HH2 TRP A 11 -1.532 -7.714 -22.700 1.00 41.42 H new ATOM 182 N PHE A 12 6.675 -9.360 -19.256 1.00 54.40 N ATOM 183 CA PHE A 12 8.066 -9.789 -19.325 1.00 63.51 C ATOM 184 C PHE A 12 8.231 -11.193 -18.750 1.00 62.21 C ATOM 185 O PHE A 12 8.111 -11.398 -17.542 1.00 23.32 O ATOM 186 CB PHE A 12 8.964 -8.808 -18.569 1.00 14.42 C ATOM 187 CG PHE A 12 8.407 -7.414 -18.505 1.00 20.00 C ATOM 188 CD1 PHE A 12 7.394 -7.099 -17.614 1.00 51.41 C ATOM 189 CD2 PHE A 12 8.897 -6.420 -19.336 1.00 52.53 C ATOM 190 CE1 PHE A 12 6.880 -5.817 -17.553 1.00 33.05 C ATOM 191 CE2 PHE A 12 8.387 -5.136 -19.279 1.00 31.31 C ATOM 192 CZ PHE A 12 7.376 -4.835 -18.387 1.00 3.11 C ATOM 0 H PHE A 12 6.324 -9.218 -18.309 1.00 54.40 H new ATOM 0 HA PHE A 12 8.362 -9.807 -20.374 1.00 63.51 H new ATOM 0 HB2 PHE A 12 9.118 -9.176 -17.555 1.00 14.42 H new ATOM 0 HB3 PHE A 12 9.942 -8.778 -19.049 1.00 14.42 H new ATOM 0 HD1 PHE A 12 7.001 -7.863 -16.960 1.00 51.41 H new ATOM 0 HD2 PHE A 12 9.686 -6.650 -20.036 1.00 52.53 H new ATOM 0 HE1 PHE A 12 6.091 -5.584 -16.853 1.00 33.05 H new ATOM 0 HE2 PHE A 12 8.779 -4.369 -19.931 1.00 31.31 H new ATOM 0 HZ PHE A 12 6.974 -3.833 -18.342 1.00 3.11 H new ATOM 202 N ILE A 13 8.506 -12.155 -19.624 1.00 61.51 N ATOM 203 CA ILE A 13 8.688 -13.539 -19.204 1.00 31.32 C ATOM 204 C ILE A 13 9.935 -14.147 -19.837 1.00 1.31 C ATOM 205 O ILE A 13 10.063 -14.191 -21.060 1.00 32.41 O ATOM 206 CB ILE A 13 7.467 -14.404 -19.570 1.00 1.11 C ATOM 207 CG1 ILE A 13 6.552 -13.649 -20.536 1.00 74.22 C ATOM 208 CG2 ILE A 13 6.706 -14.805 -18.315 1.00 3.42 C ATOM 209 CD1 ILE A 13 5.347 -14.451 -20.978 1.00 43.21 C ATOM 0 H ILE A 13 8.608 -12.002 -20.627 1.00 61.51 H new ATOM 0 HA ILE A 13 8.803 -13.527 -18.120 1.00 31.32 H new ATOM 0 HB ILE A 13 7.817 -15.311 -20.064 1.00 1.11 H new ATOM 0 HG12 ILE A 13 6.212 -12.730 -20.058 1.00 74.22 H new ATOM 0 HG13 ILE A 13 7.127 -13.357 -21.415 1.00 74.22 H new ATOM 0 HG21 ILE A 13 5.846 -15.416 -18.590 1.00 3.42 H new ATOM 0 HG22 ILE A 13 7.362 -15.377 -17.659 1.00 3.42 H new ATOM 0 HG23 ILE A 13 6.364 -13.910 -17.795 1.00 3.42 H new ATOM 0 HD11 ILE A 13 4.743 -13.854 -21.661 1.00 43.21 H new ATOM 0 HD12 ILE A 13 5.679 -15.357 -21.485 1.00 43.21 H new ATOM 0 HD13 ILE A 13 4.750 -14.720 -20.107 1.00 43.21 H new ATOM 221 N GLU A 14 10.851 -14.615 -18.995 1.00 45.32 N ATOM 222 CA GLU A 14 12.088 -15.221 -19.473 1.00 45.24 C ATOM 223 C GLU A 14 11.854 -16.665 -19.908 1.00 3.20 C ATOM 224 O GLU A 14 11.529 -17.525 -19.091 1.00 11.21 O ATOM 225 CB GLU A 14 13.161 -15.172 -18.383 1.00 60.42 C ATOM 226 CG GLU A 14 13.938 -13.867 -18.351 1.00 60.03 C ATOM 227 CD GLU A 14 14.606 -13.553 -19.676 1.00 55.02 C ATOM 228 OE1 GLU A 14 14.137 -12.626 -20.371 1.00 23.53 O ATOM 229 OE2 GLU A 14 15.595 -14.233 -20.019 1.00 21.14 O ATOM 0 H GLU A 14 10.760 -14.586 -17.979 1.00 45.32 H new ATOM 0 HA GLU A 14 12.432 -14.651 -20.336 1.00 45.24 H new ATOM 0 HB2 GLU A 14 12.689 -15.328 -17.413 1.00 60.42 H new ATOM 0 HB3 GLU A 14 13.858 -15.996 -18.534 1.00 60.42 H new ATOM 0 HG2 GLU A 14 13.263 -13.053 -18.087 1.00 60.03 H new ATOM 0 HG3 GLU A 14 14.696 -13.919 -17.569 1.00 60.03 H new ATOM 236 N ASN A 15 12.022 -16.922 -21.201 1.00 41.11 N ATOM 237 CA ASN A 15 11.828 -18.261 -21.746 1.00 0.14 C ATOM 238 C ASN A 15 12.830 -19.242 -21.146 1.00 24.50 C ATOM 239 O ASN A 15 12.472 -20.358 -20.769 1.00 51.35 O ATOM 240 CB ASN A 15 11.967 -18.240 -23.269 1.00 50.41 C ATOM 241 CG ASN A 15 10.799 -17.549 -23.947 1.00 4.44 C ATOM 242 OD1 ASN A 15 9.639 -17.871 -23.690 1.00 62.13 O ATOM 243 ND2 ASN A 15 11.102 -16.592 -24.817 1.00 61.50 N ATOM 0 H ASN A 15 12.292 -16.221 -21.891 1.00 41.11 H new ATOM 0 HA ASN A 15 10.822 -18.590 -21.485 1.00 0.14 H new ATOM 0 HB2 ASN A 15 12.893 -17.732 -23.540 1.00 50.41 H new ATOM 0 HB3 ASN A 15 12.045 -19.263 -23.638 1.00 50.41 H new ATOM 0 HD21 ASN A 15 10.359 -16.091 -25.303 1.00 61.50 H new ATOM 0 HD22 ASN A 15 12.078 -16.358 -24.999 1.00 61.50 H new ATOM 250 N GLU A 16 14.087 -18.818 -21.061 1.00 23.25 N ATOM 251 CA GLU A 16 15.141 -19.660 -20.507 1.00 21.32 C ATOM 252 C GLU A 16 14.838 -20.028 -19.057 1.00 44.00 C ATOM 253 O GLU A 16 15.101 -21.149 -18.623 1.00 1.11 O ATOM 254 CB GLU A 16 16.492 -18.947 -20.592 1.00 62.11 C ATOM 255 CG GLU A 16 17.683 -19.888 -20.520 1.00 71.32 C ATOM 256 CD GLU A 16 19.009 -19.159 -20.605 1.00 4.54 C ATOM 257 OE1 GLU A 16 19.831 -19.313 -19.677 1.00 32.04 O ATOM 258 OE2 GLU A 16 19.226 -18.433 -21.598 1.00 30.24 O ATOM 0 H GLU A 16 14.400 -17.897 -21.368 1.00 23.25 H new ATOM 0 HA GLU A 16 15.185 -20.577 -21.095 1.00 21.32 H new ATOM 0 HB2 GLU A 16 16.539 -18.386 -21.525 1.00 62.11 H new ATOM 0 HB3 GLU A 16 16.563 -18.223 -19.781 1.00 62.11 H new ATOM 0 HG2 GLU A 16 17.641 -20.450 -19.587 1.00 71.32 H new ATOM 0 HG3 GLU A 16 17.618 -20.612 -21.332 1.00 71.32 H new ATOM 265 N GLU A 17 14.285 -19.075 -18.314 1.00 52.40 N ATOM 266 CA GLU A 17 13.948 -19.298 -16.913 1.00 52.10 C ATOM 267 C GLU A 17 12.471 -19.651 -16.758 1.00 63.12 C ATOM 268 O GLU A 17 11.831 -19.267 -15.780 1.00 73.30 O ATOM 269 CB GLU A 17 14.276 -18.056 -16.082 1.00 41.42 C ATOM 270 CG GLU A 17 15.760 -17.885 -15.803 1.00 51.44 C ATOM 271 CD GLU A 17 16.520 -17.346 -17.000 1.00 21.31 C ATOM 272 OE1 GLU A 17 17.430 -18.048 -17.489 1.00 23.35 O ATOM 273 OE2 GLU A 17 16.206 -16.224 -17.447 1.00 54.14 O ATOM 0 H GLU A 17 14.061 -18.141 -18.659 1.00 52.40 H new ATOM 0 HA GLU A 17 14.544 -20.136 -16.552 1.00 52.10 H new ATOM 0 HB2 GLU A 17 13.909 -17.172 -16.604 1.00 41.42 H new ATOM 0 HB3 GLU A 17 13.741 -18.112 -15.134 1.00 41.42 H new ATOM 0 HG2 GLU A 17 15.892 -17.208 -14.959 1.00 51.44 H new ATOM 0 HG3 GLU A 17 16.184 -18.846 -15.510 1.00 51.44 H new ATOM 280 N GLN A 18 11.939 -20.384 -17.731 1.00 1.11 N ATOM 281 CA GLN A 18 10.538 -20.788 -17.703 1.00 43.34 C ATOM 282 C GLN A 18 10.392 -22.209 -17.171 1.00 32.15 C ATOM 283 O GLN A 18 11.110 -23.116 -17.590 1.00 50.22 O ATOM 284 CB GLN A 18 9.930 -20.690 -19.104 1.00 11.05 C ATOM 285 CG GLN A 18 8.454 -21.049 -19.152 1.00 34.42 C ATOM 286 CD GLN A 18 7.554 -19.860 -18.880 1.00 41.30 C ATOM 287 OE1 GLN A 18 7.495 -18.918 -19.671 1.00 74.24 O ATOM 288 NE2 GLN A 18 6.847 -19.896 -17.756 1.00 45.14 N ATOM 0 H GLN A 18 12.456 -20.710 -18.548 1.00 1.11 H new ATOM 0 HA GLN A 18 10.004 -20.113 -17.034 1.00 43.34 H new ATOM 0 HB2 GLN A 18 10.061 -19.674 -19.478 1.00 11.05 H new ATOM 0 HB3 GLN A 18 10.478 -21.350 -19.776 1.00 11.05 H new ATOM 0 HG2 GLN A 18 8.217 -21.463 -20.132 1.00 34.42 H new ATOM 0 HG3 GLN A 18 8.250 -21.829 -18.419 1.00 34.42 H new ATOM 0 HE21 GLN A 18 6.926 -20.697 -17.129 1.00 45.14 H new ATOM 0 HE22 GLN A 18 6.225 -19.123 -17.520 1.00 45.14 H new ATOM 297 N GLU A 19 9.457 -22.395 -16.244 1.00 22.14 N ATOM 298 CA GLU A 19 9.218 -23.707 -15.653 1.00 4.30 C ATOM 299 C GLU A 19 8.218 -24.504 -16.485 1.00 62.21 C ATOM 300 O GLU A 19 7.087 -24.069 -16.701 1.00 12.14 O ATOM 301 CB GLU A 19 8.703 -23.559 -14.220 1.00 21.22 C ATOM 302 CG GLU A 19 8.685 -24.864 -13.442 1.00 23.30 C ATOM 303 CD GLU A 19 10.000 -25.143 -12.741 1.00 24.54 C ATOM 304 OE1 GLU A 19 10.961 -24.374 -12.953 1.00 54.44 O ATOM 305 OE2 GLU A 19 10.070 -26.131 -11.980 1.00 32.11 O ATOM 0 H GLU A 19 8.853 -21.655 -15.886 1.00 22.14 H new ATOM 0 HA GLU A 19 10.164 -24.248 -15.637 1.00 4.30 H new ATOM 0 HB2 GLU A 19 9.327 -22.839 -13.691 1.00 21.22 H new ATOM 0 HB3 GLU A 19 7.694 -23.147 -14.246 1.00 21.22 H new ATOM 0 HG2 GLU A 19 7.884 -24.832 -12.704 1.00 23.30 H new ATOM 0 HG3 GLU A 19 8.459 -25.685 -14.122 1.00 23.30 H new ATOM 312 N TYR A 20 8.644 -25.673 -16.950 1.00 60.23 N ATOM 313 CA TYR A 20 7.788 -26.531 -17.761 1.00 50.34 C ATOM 314 C TYR A 20 8.313 -27.963 -17.781 1.00 45.24 C ATOM 315 O TYR A 20 9.523 -28.193 -17.811 1.00 14.32 O ATOM 316 CB TYR A 20 7.695 -25.990 -19.189 1.00 53.11 C ATOM 317 CG TYR A 20 6.557 -25.015 -19.394 1.00 61.24 C ATOM 318 CD1 TYR A 20 6.787 -23.750 -19.921 1.00 71.10 C ATOM 319 CD2 TYR A 20 5.253 -25.359 -19.061 1.00 11.21 C ATOM 320 CE1 TYR A 20 5.751 -22.856 -20.110 1.00 12.13 C ATOM 321 CE2 TYR A 20 4.211 -24.472 -19.247 1.00 55.35 C ATOM 322 CZ TYR A 20 4.464 -23.222 -19.772 1.00 5.51 C ATOM 323 OH TYR A 20 3.429 -22.334 -19.958 1.00 21.51 O ATOM 0 H TYR A 20 9.577 -26.048 -16.779 1.00 60.23 H new ATOM 0 HA TYR A 20 6.793 -26.535 -17.315 1.00 50.34 H new ATOM 0 HB2 TYR A 20 8.634 -25.499 -19.444 1.00 53.11 H new ATOM 0 HB3 TYR A 20 7.575 -26.826 -19.878 1.00 53.11 H new ATOM 0 HD1 TYR A 20 7.793 -23.461 -20.187 1.00 71.10 H new ATOM 0 HD2 TYR A 20 5.051 -26.337 -18.650 1.00 11.21 H new ATOM 0 HE1 TYR A 20 5.947 -21.876 -20.520 1.00 12.13 H new ATOM 0 HE2 TYR A 20 3.203 -24.756 -18.983 1.00 55.35 H new ATOM 0 HH TYR A 20 2.588 -22.747 -19.671 1.00 21.51 H new ATOM 333 N VAL A 21 7.395 -28.924 -17.766 1.00 11.41 N ATOM 334 CA VAL A 21 7.764 -30.334 -17.784 1.00 34.10 C ATOM 335 C VAL A 21 8.129 -30.788 -19.193 1.00 23.45 C ATOM 336 O VAL A 21 7.592 -30.282 -20.177 1.00 74.51 O ATOM 337 CB VAL A 21 6.622 -31.220 -17.251 1.00 54.41 C ATOM 338 CG1 VAL A 21 6.270 -30.836 -15.822 1.00 4.42 C ATOM 339 CG2 VAL A 21 5.402 -31.116 -18.155 1.00 20.45 C ATOM 0 H VAL A 21 6.390 -28.751 -17.741 1.00 11.41 H new ATOM 0 HA VAL A 21 8.632 -30.443 -17.134 1.00 34.10 H new ATOM 0 HB VAL A 21 6.959 -32.256 -17.251 1.00 54.41 H new ATOM 0 HG11 VAL A 21 5.461 -31.473 -15.463 1.00 4.42 H new ATOM 0 HG12 VAL A 21 7.145 -30.966 -15.184 1.00 4.42 H new ATOM 0 HG13 VAL A 21 5.951 -29.794 -15.793 1.00 4.42 H new ATOM 0 HG21 VAL A 21 4.605 -31.748 -17.764 1.00 20.45 H new ATOM 0 HG22 VAL A 21 5.061 -30.081 -18.189 1.00 20.45 H new ATOM 0 HG23 VAL A 21 5.665 -31.444 -19.161 1.00 20.45 H new ATOM 349 N GLN A 22 9.047 -31.746 -19.280 1.00 32.10 N ATOM 350 CA GLN A 22 9.484 -32.269 -20.569 1.00 4.40 C ATOM 351 C GLN A 22 8.664 -33.491 -20.968 1.00 24.24 C ATOM 352 O GLN A 22 8.393 -34.366 -20.145 1.00 25.34 O ATOM 353 CB GLN A 22 10.970 -32.630 -20.519 1.00 32.54 C ATOM 354 CG GLN A 22 11.893 -31.438 -20.712 1.00 23.52 C ATOM 355 CD GLN A 22 12.018 -30.589 -19.463 1.00 2.53 C ATOM 356 OE1 GLN A 22 12.617 -31.006 -18.471 1.00 71.10 O ATOM 357 NE2 GLN A 22 11.452 -29.388 -19.504 1.00 62.02 N ATOM 0 H GLN A 22 9.502 -32.175 -18.474 1.00 32.10 H new ATOM 0 HA GLN A 22 9.331 -31.492 -21.318 1.00 4.40 H new ATOM 0 HB2 GLN A 22 11.190 -33.097 -19.559 1.00 32.54 H new ATOM 0 HB3 GLN A 22 11.181 -33.371 -21.290 1.00 32.54 H new ATOM 0 HG2 GLN A 22 12.881 -31.792 -21.006 1.00 23.52 H new ATOM 0 HG3 GLN A 22 11.519 -30.822 -21.530 1.00 23.52 H new ATOM 0 HE21 GLN A 22 10.965 -29.082 -20.347 1.00 62.02 H new ATOM 0 HE22 GLN A 22 11.504 -28.772 -18.693 1.00 62.02 H new ATOM 366 N THR A 23 8.271 -33.546 -22.236 1.00 54.43 N ATOM 367 CA THR A 23 7.480 -34.660 -22.744 1.00 41.30 C ATOM 368 C THR A 23 8.261 -35.461 -23.779 1.00 71.14 C ATOM 369 O THR A 23 8.889 -34.894 -24.673 1.00 63.03 O ATOM 370 CB THR A 23 6.163 -34.172 -23.376 1.00 13.11 C ATOM 371 OG1 THR A 23 5.359 -35.293 -23.760 1.00 30.10 O ATOM 372 CG2 THR A 23 6.436 -33.298 -24.590 1.00 43.25 C ATOM 0 H THR A 23 8.488 -32.831 -22.931 1.00 54.43 H new ATOM 0 HA THR A 23 7.250 -35.299 -21.892 1.00 41.30 H new ATOM 0 HB THR A 23 5.628 -33.579 -22.634 1.00 13.11 H new ATOM 0 HG1 THR A 23 4.523 -34.974 -24.159 1.00 30.10 H new ATOM 0 HG21 THR A 23 5.491 -32.966 -25.019 1.00 43.25 H new ATOM 0 HG22 THR A 23 7.023 -32.430 -24.289 1.00 43.25 H new ATOM 0 HG23 THR A 23 6.990 -33.871 -25.333 1.00 43.25 H new ATOM 380 N VAL A 24 8.217 -36.784 -23.654 1.00 13.34 N ATOM 381 CA VAL A 24 8.919 -37.664 -24.580 1.00 51.31 C ATOM 382 C VAL A 24 7.983 -38.727 -25.144 1.00 23.10 C ATOM 383 O VAL A 24 7.879 -39.828 -24.603 1.00 70.33 O ATOM 384 CB VAL A 24 10.115 -38.356 -23.899 1.00 75.24 C ATOM 385 CG1 VAL A 24 10.877 -39.211 -24.900 1.00 32.50 C ATOM 386 CG2 VAL A 24 11.032 -37.326 -23.258 1.00 71.10 C ATOM 0 H VAL A 24 7.702 -37.270 -22.920 1.00 13.34 H new ATOM 0 HA VAL A 24 9.286 -37.039 -25.394 1.00 51.31 H new ATOM 0 HB VAL A 24 9.736 -39.009 -23.113 1.00 75.24 H new ATOM 0 HG11 VAL A 24 11.718 -39.692 -24.401 1.00 32.50 H new ATOM 0 HG12 VAL A 24 10.213 -39.973 -25.308 1.00 32.50 H new ATOM 0 HG13 VAL A 24 11.247 -38.581 -25.709 1.00 32.50 H new ATOM 0 HG21 VAL A 24 11.871 -37.833 -22.782 1.00 71.10 H new ATOM 0 HG22 VAL A 24 11.406 -36.645 -24.023 1.00 71.10 H new ATOM 0 HG23 VAL A 24 10.477 -36.761 -22.509 1.00 71.10 H new ATOM 396 N LYS A 25 7.304 -38.391 -26.235 1.00 51.12 N ATOM 397 CA LYS A 25 6.377 -39.317 -26.876 1.00 1.44 C ATOM 398 C LYS A 25 6.624 -39.380 -28.379 1.00 71.35 C ATOM 399 O LYS A 25 6.427 -38.396 -29.093 1.00 24.12 O ATOM 400 CB LYS A 25 4.932 -38.894 -26.603 1.00 32.04 C ATOM 401 CG LYS A 25 3.947 -40.051 -26.616 1.00 2.55 C ATOM 402 CD LYS A 25 3.470 -40.361 -28.024 1.00 65.34 C ATOM 403 CE LYS A 25 2.261 -39.520 -28.402 1.00 34.33 C ATOM 404 NZ LYS A 25 2.657 -38.226 -29.023 1.00 34.04 N ATOM 0 H LYS A 25 7.378 -37.483 -26.695 1.00 51.12 H new ATOM 0 HA LYS A 25 6.544 -40.309 -26.456 1.00 1.44 H new ATOM 0 HB2 LYS A 25 4.884 -38.398 -25.634 1.00 32.04 H new ATOM 0 HB3 LYS A 25 4.629 -38.161 -27.351 1.00 32.04 H new ATOM 0 HG2 LYS A 25 4.418 -40.936 -26.187 1.00 2.55 H new ATOM 0 HG3 LYS A 25 3.091 -39.809 -25.986 1.00 2.55 H new ATOM 0 HD2 LYS A 25 4.278 -40.176 -28.732 1.00 65.34 H new ATOM 0 HD3 LYS A 25 3.216 -41.418 -28.099 1.00 65.34 H new ATOM 0 HE2 LYS A 25 1.633 -40.079 -29.096 1.00 34.33 H new ATOM 0 HE3 LYS A 25 1.661 -39.327 -27.513 1.00 34.33 H new ATOM 0 HZ1 LYS A 25 1.915 -37.916 -29.683 1.00 34.04 H new ATOM 0 HZ2 LYS A 25 2.781 -37.508 -28.281 1.00 34.04 H new ATOM 0 HZ3 LYS A 25 3.551 -38.348 -29.540 1.00 34.04 H new TER 418 LYS A 25