USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=8 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 18 GLN :FLIP amide:sc= 0.889 F(o=-0.67,f=0.89) USER MOD Set 1.2: A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -115:sc= 0.121 (180deg=0) USER MOD Single : A 2 MET CE :methyl 128:sc= -0.216 (180deg=-0.986) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -120:sc= -0.182 (180deg=-1.58!) USER MOD Single : A 9 GLN : amide:sc= -0.472 K(o=-0.47,f=-2.2!) USER MOD Single : A 15 ASN : amide:sc= -0.849 K(o=-0.85,f=-3.5!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 31:sc= 0.326 USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= -0.0028 (180deg=-0.0729) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.277 3.818 -1.130 1.00 30.41 N ATOM 2 CA ALA A 1 0.597 3.930 -2.547 1.00 51.25 C ATOM 3 C ALA A 1 0.095 2.716 -3.322 1.00 23.03 C ATOM 4 O ALA A 1 -0.458 1.783 -2.741 1.00 15.25 O ATOM 5 CB ALA A 1 2.097 4.097 -2.738 1.00 41.43 C ATOM 0 H1 ALA A 1 -0.393 4.568 -0.865 1.00 30.41 H new ATOM 0 H2 ALA A 1 -0.152 2.889 -0.943 1.00 30.41 H new ATOM 0 H3 ALA A 1 1.147 3.916 -0.569 1.00 30.41 H new ATOM 0 HA ALA A 1 0.091 4.812 -2.939 1.00 51.25 H new ATOM 0 HB1 ALA A 1 2.321 4.179 -3.801 1.00 41.43 H new ATOM 0 HB2 ALA A 1 2.431 4.999 -2.226 1.00 41.43 H new ATOM 0 HB3 ALA A 1 2.615 3.232 -2.324 1.00 41.43 H new ATOM 11 N MET A 2 0.292 2.735 -4.636 1.00 4.12 N ATOM 12 CA MET A 2 -0.140 1.634 -5.489 1.00 52.52 C ATOM 13 C MET A 2 1.059 0.919 -6.103 1.00 30.31 C ATOM 14 O MET A 2 1.784 1.489 -6.918 1.00 23.20 O ATOM 15 CB MET A 2 -1.062 2.151 -6.596 1.00 21.33 C ATOM 16 CG MET A 2 -2.141 3.098 -6.096 1.00 25.14 C ATOM 17 SD MET A 2 -3.599 3.112 -7.156 1.00 44.32 S ATOM 18 CE MET A 2 -4.193 1.437 -6.937 1.00 60.14 C ATOM 0 H MET A 2 0.748 3.500 -5.133 1.00 4.12 H new ATOM 0 HA MET A 2 -0.688 0.922 -4.872 1.00 52.52 H new ATOM 0 HB2 MET A 2 -0.461 2.662 -7.348 1.00 21.33 H new ATOM 0 HB3 MET A 2 -1.535 1.302 -7.089 1.00 21.33 H new ATOM 0 HG2 MET A 2 -2.433 2.809 -5.087 1.00 25.14 H new ATOM 0 HG3 MET A 2 -1.733 4.107 -6.033 1.00 25.14 H new ATOM 0 HE1 MET A 2 -5.247 1.458 -6.660 1.00 60.14 H new ATOM 0 HE2 MET A 2 -4.073 0.884 -7.869 1.00 60.14 H new ATOM 0 HE3 MET A 2 -3.621 0.948 -6.149 1.00 60.14 H new ATOM 28 N VAL A 3 1.262 -0.334 -5.706 1.00 0.52 N ATOM 29 CA VAL A 3 2.373 -1.127 -6.218 1.00 31.25 C ATOM 30 C VAL A 3 1.954 -1.934 -7.441 1.00 71.22 C ATOM 31 O VAL A 3 0.813 -2.386 -7.539 1.00 11.22 O ATOM 32 CB VAL A 3 2.917 -2.088 -5.144 1.00 63.31 C ATOM 33 CG1 VAL A 3 3.357 -1.316 -3.909 1.00 71.34 C ATOM 34 CG2 VAL A 3 1.872 -3.133 -4.785 1.00 74.25 C ATOM 0 H VAL A 3 0.672 -0.821 -5.032 1.00 0.52 H new ATOM 0 HA VAL A 3 3.159 -0.427 -6.501 1.00 31.25 H new ATOM 0 HB VAL A 3 3.788 -2.603 -5.550 1.00 63.31 H new ATOM 0 HG11 VAL A 3 3.738 -2.012 -3.162 1.00 71.34 H new ATOM 0 HG12 VAL A 3 4.142 -0.610 -4.181 1.00 71.34 H new ATOM 0 HG13 VAL A 3 2.507 -0.772 -3.498 1.00 71.34 H new ATOM 0 HG21 VAL A 3 2.274 -3.803 -4.025 1.00 74.25 H new ATOM 0 HG22 VAL A 3 0.981 -2.639 -4.398 1.00 74.25 H new ATOM 0 HG23 VAL A 3 1.611 -3.707 -5.674 1.00 74.25 H new ATOM 44 N SER A 4 2.885 -2.112 -8.373 1.00 72.20 N ATOM 45 CA SER A 4 2.611 -2.863 -9.593 1.00 45.52 C ATOM 46 C SER A 4 3.564 -4.047 -9.728 1.00 0.34 C ATOM 47 O SER A 4 4.217 -4.218 -10.757 1.00 14.53 O ATOM 48 CB SER A 4 2.736 -1.952 -10.816 1.00 3.40 C ATOM 49 OG SER A 4 3.762 -0.991 -10.634 1.00 21.12 O ATOM 0 H SER A 4 3.835 -1.747 -8.307 1.00 72.20 H new ATOM 0 HA SER A 4 1.592 -3.244 -9.534 1.00 45.52 H new ATOM 0 HB2 SER A 4 2.949 -2.553 -11.700 1.00 3.40 H new ATOM 0 HB3 SER A 4 1.787 -1.446 -10.995 1.00 3.40 H new ATOM 0 HG SER A 4 3.823 -0.423 -11.430 1.00 21.12 H new ATOM 55 N GLU A 5 3.637 -4.861 -8.680 1.00 24.25 N ATOM 56 CA GLU A 5 4.511 -6.029 -8.680 1.00 54.11 C ATOM 57 C GLU A 5 4.018 -7.076 -9.675 1.00 21.23 C ATOM 58 O GLU A 5 4.814 -7.775 -10.303 1.00 51.40 O ATOM 59 CB GLU A 5 4.587 -6.637 -7.278 1.00 74.21 C ATOM 60 CG GLU A 5 3.249 -7.134 -6.757 1.00 34.31 C ATOM 61 CD GLU A 5 3.267 -7.403 -5.265 1.00 23.23 C ATOM 62 OE1 GLU A 5 4.364 -7.649 -4.721 1.00 22.24 O ATOM 63 OE2 GLU A 5 2.186 -7.368 -4.641 1.00 51.14 O ATOM 0 H GLU A 5 3.102 -4.734 -7.821 1.00 24.25 H new ATOM 0 HA GLU A 5 5.507 -5.706 -8.982 1.00 54.11 H new ATOM 0 HB2 GLU A 5 5.294 -7.466 -7.289 1.00 74.21 H new ATOM 0 HB3 GLU A 5 4.981 -5.891 -6.588 1.00 74.21 H new ATOM 0 HG2 GLU A 5 2.479 -6.395 -6.980 1.00 34.31 H new ATOM 0 HG3 GLU A 5 2.975 -8.048 -7.284 1.00 34.31 H new ATOM 70 N PHE A 6 2.700 -7.180 -9.812 1.00 3.31 N ATOM 71 CA PHE A 6 2.100 -8.142 -10.728 1.00 64.34 C ATOM 72 C PHE A 6 2.033 -7.576 -12.144 1.00 34.22 C ATOM 73 O PHE A 6 2.126 -8.315 -13.125 1.00 52.33 O ATOM 74 CB PHE A 6 0.698 -8.526 -10.253 1.00 14.43 C ATOM 75 CG PHE A 6 -0.289 -7.395 -10.321 1.00 44.32 C ATOM 76 CD1 PHE A 6 -1.054 -7.194 -11.458 1.00 52.43 C ATOM 77 CD2 PHE A 6 -0.449 -6.532 -9.249 1.00 34.44 C ATOM 78 CE1 PHE A 6 -1.963 -6.154 -11.525 1.00 22.14 C ATOM 79 CE2 PHE A 6 -1.357 -5.492 -9.309 1.00 3.41 C ATOM 80 CZ PHE A 6 -2.113 -5.301 -10.449 1.00 34.44 C ATOM 0 H PHE A 6 2.027 -6.609 -9.300 1.00 3.31 H new ATOM 0 HA PHE A 6 2.728 -9.033 -10.741 1.00 64.34 H new ATOM 0 HB2 PHE A 6 0.332 -9.354 -10.860 1.00 14.43 H new ATOM 0 HB3 PHE A 6 0.757 -8.885 -9.226 1.00 14.43 H new ATOM 0 HD1 PHE A 6 -0.939 -7.857 -12.302 1.00 52.43 H new ATOM 0 HD2 PHE A 6 0.142 -6.674 -8.357 1.00 34.44 H new ATOM 0 HE1 PHE A 6 -2.554 -6.009 -12.417 1.00 22.14 H new ATOM 0 HE2 PHE A 6 -1.475 -4.829 -8.465 1.00 3.41 H new ATOM 0 HZ PHE A 6 -2.820 -4.486 -10.499 1.00 34.44 H new ATOM 90 N LEU A 7 1.869 -6.262 -12.241 1.00 42.54 N ATOM 91 CA LEU A 7 1.788 -5.595 -13.536 1.00 42.43 C ATOM 92 C LEU A 7 3.178 -5.392 -14.132 1.00 75.04 C ATOM 93 O LEU A 7 3.335 -5.299 -15.350 1.00 24.01 O ATOM 94 CB LEU A 7 1.080 -4.246 -13.394 1.00 61.22 C ATOM 95 CG LEU A 7 0.643 -3.577 -14.698 1.00 11.03 C ATOM 96 CD1 LEU A 7 1.822 -2.886 -15.364 1.00 51.54 C ATOM 97 CD2 LEU A 7 0.019 -4.598 -15.638 1.00 44.13 C ATOM 0 H LEU A 7 1.789 -5.637 -11.439 1.00 42.54 H new ATOM 0 HA LEU A 7 1.213 -6.231 -14.209 1.00 42.43 H new ATOM 0 HB2 LEU A 7 0.199 -4.385 -12.767 1.00 61.22 H new ATOM 0 HB3 LEU A 7 1.744 -3.564 -12.864 1.00 61.22 H new ATOM 0 HG LEU A 7 -0.108 -2.823 -14.464 1.00 11.03 H new ATOM 0 HD11 LEU A 7 1.492 -2.416 -16.290 1.00 51.54 H new ATOM 0 HD12 LEU A 7 2.224 -2.126 -14.694 1.00 51.54 H new ATOM 0 HD13 LEU A 7 2.596 -3.620 -15.586 1.00 51.54 H new ATOM 0 HD21 LEU A 7 -0.286 -4.104 -16.561 1.00 44.13 H new ATOM 0 HD22 LEU A 7 0.748 -5.376 -15.866 1.00 44.13 H new ATOM 0 HD23 LEU A 7 -0.853 -5.047 -15.161 1.00 44.13 H new ATOM 109 N LYS A 8 4.183 -5.326 -13.267 1.00 22.44 N ATOM 110 CA LYS A 8 5.561 -5.139 -13.706 1.00 52.40 C ATOM 111 C LYS A 8 6.099 -6.404 -14.366 1.00 75.14 C ATOM 112 O LYS A 8 7.227 -6.426 -14.858 1.00 34.43 O ATOM 113 CB LYS A 8 6.448 -4.753 -12.520 1.00 50.12 C ATOM 114 CG LYS A 8 6.498 -3.258 -12.259 1.00 50.50 C ATOM 115 CD LYS A 8 7.197 -2.944 -10.947 1.00 1.31 C ATOM 116 CE LYS A 8 8.699 -3.160 -11.050 1.00 21.50 C ATOM 117 NZ LYS A 8 9.079 -4.568 -10.744 1.00 53.50 N ATOM 0 H LYS A 8 4.069 -5.399 -12.256 1.00 22.44 H new ATOM 0 HA LYS A 8 5.575 -4.333 -14.440 1.00 52.40 H new ATOM 0 HB2 LYS A 8 6.083 -5.258 -11.625 1.00 50.12 H new ATOM 0 HB3 LYS A 8 7.460 -5.116 -12.701 1.00 50.12 H new ATOM 0 HG2 LYS A 8 7.019 -2.762 -13.078 1.00 50.50 H new ATOM 0 HG3 LYS A 8 5.485 -2.857 -12.237 1.00 50.50 H new ATOM 0 HD2 LYS A 8 6.996 -1.911 -10.664 1.00 1.31 H new ATOM 0 HD3 LYS A 8 6.791 -3.576 -10.157 1.00 1.31 H new ATOM 0 HE2 LYS A 8 9.035 -2.903 -12.055 1.00 21.50 H new ATOM 0 HE3 LYS A 8 9.211 -2.488 -10.361 1.00 21.50 H new ATOM 0 HZ1 LYS A 8 9.724 -4.584 -9.928 1.00 53.50 H new ATOM 0 HZ2 LYS A 8 8.225 -5.117 -10.521 1.00 53.50 H new ATOM 0 HZ3 LYS A 8 9.554 -4.987 -11.569 1.00 53.50 H new ATOM 131 N GLN A 9 5.283 -7.454 -14.375 1.00 44.21 N ATOM 132 CA GLN A 9 5.678 -8.722 -14.976 1.00 63.14 C ATOM 133 C GLN A 9 4.562 -9.280 -15.853 1.00 31.01 C ATOM 134 O GLN A 9 4.820 -9.949 -16.853 1.00 24.11 O ATOM 135 CB GLN A 9 6.043 -9.734 -13.889 1.00 65.32 C ATOM 136 CG GLN A 9 4.836 -10.348 -13.199 1.00 10.22 C ATOM 137 CD GLN A 9 5.118 -10.730 -11.759 1.00 44.22 C ATOM 138 OE1 GLN A 9 5.896 -10.068 -11.070 1.00 74.33 O ATOM 139 NE2 GLN A 9 4.487 -11.802 -11.296 1.00 70.43 N ATOM 0 H GLN A 9 4.345 -7.451 -13.973 1.00 44.21 H new ATOM 0 HA GLN A 9 6.552 -8.542 -15.603 1.00 63.14 H new ATOM 0 HB2 GLN A 9 6.642 -10.530 -14.332 1.00 65.32 H new ATOM 0 HB3 GLN A 9 6.667 -9.243 -13.142 1.00 65.32 H new ATOM 0 HG2 GLN A 9 4.007 -9.641 -13.228 1.00 10.22 H new ATOM 0 HG3 GLN A 9 4.519 -11.233 -13.750 1.00 10.22 H new ATOM 0 HE21 GLN A 9 3.851 -12.321 -11.902 1.00 70.43 H new ATOM 0 HE22 GLN A 9 4.638 -12.107 -10.334 1.00 70.43 H new ATOM 148 N ALA A 10 3.320 -9.000 -15.470 1.00 63.45 N ATOM 149 CA ALA A 10 2.165 -9.473 -16.223 1.00 15.15 C ATOM 150 C ALA A 10 2.359 -9.258 -17.720 1.00 32.42 C ATOM 151 O ALA A 10 1.931 -10.077 -18.534 1.00 4.20 O ATOM 152 CB ALA A 10 0.902 -8.771 -15.746 1.00 53.52 C ATOM 0 H ALA A 10 3.088 -8.449 -14.644 1.00 63.45 H new ATOM 0 HA ALA A 10 2.061 -10.544 -16.048 1.00 15.15 H new ATOM 0 HB1 ALA A 10 0.047 -9.133 -16.316 1.00 53.52 H new ATOM 0 HB2 ALA A 10 0.747 -8.980 -14.688 1.00 53.52 H new ATOM 0 HB3 ALA A 10 1.006 -7.696 -15.892 1.00 53.52 H new ATOM 158 N TRP A 11 3.005 -8.154 -18.075 1.00 54.12 N ATOM 159 CA TRP A 11 3.254 -7.832 -19.476 1.00 4.03 C ATOM 160 C TRP A 11 4.657 -8.262 -19.891 1.00 51.13 C ATOM 161 O TRP A 11 4.911 -8.533 -21.065 1.00 23.40 O ATOM 162 CB TRP A 11 3.075 -6.332 -19.715 1.00 43.04 C ATOM 163 CG TRP A 11 1.672 -5.858 -19.489 1.00 53.31 C ATOM 164 CD1 TRP A 11 1.276 -4.811 -18.706 1.00 5.10 C ATOM 165 CD2 TRP A 11 0.478 -6.414 -20.050 1.00 61.45 C ATOM 166 NE1 TRP A 11 -0.091 -4.683 -18.747 1.00 31.53 N ATOM 167 CE2 TRP A 11 -0.604 -5.655 -19.565 1.00 53.42 C ATOM 168 CE3 TRP A 11 0.218 -7.479 -20.917 1.00 63.33 C ATOM 169 CZ2 TRP A 11 -1.923 -5.928 -19.918 1.00 30.41 C ATOM 170 CZ3 TRP A 11 -1.091 -7.750 -21.266 1.00 52.12 C ATOM 171 CH2 TRP A 11 -2.148 -6.977 -20.768 1.00 53.20 C ATOM 0 H TRP A 11 3.366 -7.467 -17.413 1.00 54.12 H new ATOM 0 HA TRP A 11 2.532 -8.378 -20.083 1.00 4.03 H new ATOM 0 HB2 TRP A 11 3.747 -5.783 -19.055 1.00 43.04 H new ATOM 0 HB3 TRP A 11 3.370 -6.097 -20.738 1.00 43.04 H new ATOM 0 HD1 TRP A 11 1.940 -4.177 -18.138 1.00 5.10 H new ATOM 0 HE1 TRP A 11 -0.636 -3.979 -18.249 1.00 31.53 H new ATOM 0 HE3 TRP A 11 1.026 -8.080 -21.307 1.00 63.33 H new ATOM 0 HZ2 TRP A 11 -2.739 -5.333 -19.535 1.00 30.41 H new ATOM 0 HZ3 TRP A 11 -1.303 -8.572 -21.934 1.00 52.12 H new ATOM 0 HH2 TRP A 11 -3.160 -7.213 -21.061 1.00 53.20 H new ATOM 182 N PHE A 12 5.564 -8.322 -18.922 1.00 63.12 N ATOM 183 CA PHE A 12 6.942 -8.719 -19.189 1.00 1.45 C ATOM 184 C PHE A 12 7.258 -10.060 -18.533 1.00 42.04 C ATOM 185 O PHE A 12 7.348 -10.159 -17.309 1.00 40.13 O ATOM 186 CB PHE A 12 7.910 -7.649 -18.680 1.00 5.14 C ATOM 187 CG PHE A 12 7.314 -6.271 -18.639 1.00 41.11 C ATOM 188 CD1 PHE A 12 6.454 -5.904 -17.617 1.00 1.42 C ATOM 189 CD2 PHE A 12 7.613 -5.343 -19.624 1.00 22.12 C ATOM 190 CE1 PHE A 12 5.904 -4.636 -17.576 1.00 71.23 C ATOM 191 CE2 PHE A 12 7.066 -4.074 -19.588 1.00 65.33 C ATOM 192 CZ PHE A 12 6.210 -3.721 -18.564 1.00 52.21 C ATOM 0 H PHE A 12 5.370 -8.101 -17.945 1.00 63.12 H new ATOM 0 HA PHE A 12 7.062 -8.825 -20.267 1.00 1.45 H new ATOM 0 HB2 PHE A 12 8.246 -7.921 -17.679 1.00 5.14 H new ATOM 0 HB3 PHE A 12 8.793 -7.635 -19.319 1.00 5.14 H new ATOM 0 HD1 PHE A 12 6.210 -6.617 -16.843 1.00 1.42 H new ATOM 0 HD2 PHE A 12 8.281 -5.614 -20.428 1.00 22.12 H new ATOM 0 HE1 PHE A 12 5.236 -4.362 -16.773 1.00 71.23 H new ATOM 0 HE2 PHE A 12 7.308 -3.359 -20.360 1.00 65.33 H new ATOM 0 HZ PHE A 12 5.780 -2.731 -18.536 1.00 52.21 H new ATOM 202 N ILE A 13 7.425 -11.089 -19.357 1.00 62.11 N ATOM 203 CA ILE A 13 7.732 -12.424 -18.859 1.00 33.04 C ATOM 204 C ILE A 13 8.882 -13.052 -19.639 1.00 14.30 C ATOM 205 O ILE A 13 8.856 -13.100 -20.868 1.00 64.12 O ATOM 206 CB ILE A 13 6.504 -13.351 -18.940 1.00 44.13 C ATOM 207 CG1 ILE A 13 5.409 -12.708 -19.793 1.00 74.42 C ATOM 208 CG2 ILE A 13 5.983 -13.663 -17.546 1.00 31.53 C ATOM 209 CD1 ILE A 13 4.182 -13.578 -19.956 1.00 15.13 C ATOM 0 H ILE A 13 7.353 -11.024 -20.372 1.00 62.11 H new ATOM 0 HA ILE A 13 8.024 -12.312 -17.815 1.00 33.04 H new ATOM 0 HB ILE A 13 6.804 -14.287 -19.412 1.00 44.13 H new ATOM 0 HG12 ILE A 13 5.116 -11.761 -19.340 1.00 74.42 H new ATOM 0 HG13 ILE A 13 5.815 -12.478 -20.778 1.00 74.42 H new ATOM 0 HG21 ILE A 13 5.116 -14.319 -17.620 1.00 31.53 H new ATOM 0 HG22 ILE A 13 6.764 -14.158 -16.968 1.00 31.53 H new ATOM 0 HG23 ILE A 13 5.696 -12.736 -17.049 1.00 31.53 H new ATOM 0 HD11 ILE A 13 3.447 -13.059 -20.572 1.00 15.13 H new ATOM 0 HD12 ILE A 13 4.462 -14.515 -20.437 1.00 15.13 H new ATOM 0 HD13 ILE A 13 3.752 -13.787 -18.977 1.00 15.13 H new ATOM 221 N GLU A 14 9.888 -13.533 -18.915 1.00 52.34 N ATOM 222 CA GLU A 14 11.047 -14.159 -19.541 1.00 12.42 C ATOM 223 C GLU A 14 10.782 -15.635 -19.822 1.00 23.13 C ATOM 224 O GLU A 14 10.032 -16.290 -19.100 1.00 23.34 O ATOM 225 CB GLU A 14 12.279 -14.011 -18.646 1.00 31.23 C ATOM 226 CG GLU A 14 13.587 -14.321 -19.355 1.00 12.34 C ATOM 227 CD GLU A 14 13.978 -13.247 -20.352 1.00 21.52 C ATOM 228 OE1 GLU A 14 14.200 -13.588 -21.533 1.00 21.44 O ATOM 229 OE2 GLU A 14 14.063 -12.068 -19.952 1.00 15.41 O ATOM 0 H GLU A 14 9.924 -13.501 -17.896 1.00 52.34 H new ATOM 0 HA GLU A 14 11.233 -13.655 -20.489 1.00 12.42 H new ATOM 0 HB2 GLU A 14 12.317 -12.992 -18.260 1.00 31.23 H new ATOM 0 HB3 GLU A 14 12.175 -14.674 -17.787 1.00 31.23 H new ATOM 0 HG2 GLU A 14 14.380 -14.431 -18.615 1.00 12.34 H new ATOM 0 HG3 GLU A 14 13.498 -15.277 -19.872 1.00 12.34 H new ATOM 236 N ASN A 15 11.404 -16.151 -20.877 1.00 21.21 N ATOM 237 CA ASN A 15 11.236 -17.550 -21.255 1.00 15.31 C ATOM 238 C ASN A 15 12.428 -18.384 -20.797 1.00 34.42 C ATOM 239 O ASN A 15 12.869 -19.292 -21.501 1.00 11.01 O ATOM 240 CB ASN A 15 11.064 -17.673 -22.770 1.00 64.03 C ATOM 241 CG ASN A 15 12.211 -17.041 -23.535 1.00 3.21 C ATOM 242 OD1 ASN A 15 13.364 -17.097 -23.106 1.00 12.02 O ATOM 243 ND2 ASN A 15 11.899 -16.434 -24.674 1.00 64.44 N ATOM 0 H ASN A 15 12.029 -15.622 -21.485 1.00 21.21 H new ATOM 0 HA ASN A 15 10.340 -17.929 -20.763 1.00 15.31 H new ATOM 0 HB2 ASN A 15 10.987 -18.726 -23.040 1.00 64.03 H new ATOM 0 HB3 ASN A 15 10.128 -17.199 -23.066 1.00 64.03 H new ATOM 0 HD21 ASN A 15 12.628 -15.990 -25.232 1.00 64.44 H new ATOM 0 HD22 ASN A 15 10.930 -16.412 -24.991 1.00 64.44 H new ATOM 250 N GLU A 16 12.943 -18.070 -19.612 1.00 70.33 N ATOM 251 CA GLU A 16 14.084 -18.792 -19.061 1.00 10.41 C ATOM 252 C GLU A 16 13.623 -19.914 -18.135 1.00 54.24 C ATOM 253 O GLU A 16 14.200 -21.000 -18.125 1.00 61.25 O ATOM 254 CB GLU A 16 15.002 -17.833 -18.300 1.00 22.02 C ATOM 255 CG GLU A 16 16.103 -18.534 -17.522 1.00 3.11 C ATOM 256 CD GLU A 16 16.885 -19.515 -18.373 1.00 63.23 C ATOM 257 OE1 GLU A 16 16.937 -20.708 -18.006 1.00 43.23 O ATOM 258 OE2 GLU A 16 17.445 -19.091 -19.406 1.00 22.04 O ATOM 0 H GLU A 16 12.589 -17.322 -19.016 1.00 70.33 H new ATOM 0 HA GLU A 16 14.637 -19.233 -19.890 1.00 10.41 H new ATOM 0 HB2 GLU A 16 15.454 -17.138 -19.008 1.00 22.02 H new ATOM 0 HB3 GLU A 16 14.402 -17.240 -17.610 1.00 22.02 H new ATOM 0 HG2 GLU A 16 16.785 -17.788 -17.114 1.00 3.11 H new ATOM 0 HG3 GLU A 16 15.665 -19.062 -16.675 1.00 3.11 H new ATOM 265 N GLU A 17 12.579 -19.641 -17.359 1.00 15.00 N ATOM 266 CA GLU A 17 12.041 -20.627 -16.429 1.00 53.00 C ATOM 267 C GLU A 17 10.769 -21.261 -16.984 1.00 35.10 C ATOM 268 O GLU A 17 9.842 -21.573 -16.237 1.00 12.35 O ATOM 269 CB GLU A 17 11.751 -19.978 -15.074 1.00 50.10 C ATOM 270 CG GLU A 17 12.991 -19.772 -14.220 1.00 51.44 C ATOM 271 CD GLU A 17 13.553 -21.074 -13.684 1.00 11.33 C ATOM 272 OE1 GLU A 17 14.518 -21.594 -14.282 1.00 3.43 O ATOM 273 OE2 GLU A 17 13.028 -21.573 -12.667 1.00 12.23 O ATOM 0 H GLU A 17 12.089 -18.746 -17.356 1.00 15.00 H new ATOM 0 HA GLU A 17 12.788 -21.409 -16.297 1.00 53.00 H new ATOM 0 HB2 GLU A 17 11.269 -19.014 -15.238 1.00 50.10 H new ATOM 0 HB3 GLU A 17 11.043 -20.600 -14.527 1.00 50.10 H new ATOM 0 HG2 GLU A 17 13.755 -19.267 -14.811 1.00 51.44 H new ATOM 0 HG3 GLU A 17 12.748 -19.115 -13.385 1.00 51.44 H new ATOM 280 N GLN A 18 10.733 -21.448 -18.299 1.00 53.04 N ATOM 281 CA GLN A 18 9.574 -22.043 -18.955 1.00 22.44 C ATOM 282 C GLN A 18 9.533 -23.550 -18.724 1.00 20.43 C ATOM 283 O GLN A 18 10.472 -24.266 -19.070 1.00 21.20 O ATOM 284 CB GLN A 18 9.601 -21.746 -20.455 1.00 4.12 C ATOM 285 CG GLN A 18 8.341 -21.064 -20.963 1.00 4.12 C ATOM 286 CD GLN A 18 7.091 -21.880 -20.702 1.00 54.23 C ATOM 287 OE1 GLN A 18 6.455 -21.642 -19.561 1.00 35.42 O flip ATOM 288 NE2 GLN A 18 6.700 -22.715 -21.518 1.00 1.31 N flip ATOM 0 H GLN A 18 11.493 -21.196 -18.931 1.00 53.04 H new ATOM 0 HA GLN A 18 8.677 -21.602 -18.521 1.00 22.44 H new ATOM 0 HB2 GLN A 18 10.461 -21.114 -20.676 1.00 4.12 H new ATOM 0 HB3 GLN A 18 9.743 -22.680 -20.999 1.00 4.12 H new ATOM 0 HG2 GLN A 18 8.241 -20.090 -20.484 1.00 4.12 H new ATOM 0 HG3 GLN A 18 8.436 -20.884 -22.034 1.00 4.12 H new ATOM 0 HE21 GLN A 18 7.220 -22.866 -22.383 1.00 1.31 H new ATOM 0 HE22 GLN A 18 5.856 -23.256 -21.329 1.00 1.31 H new ATOM 297 N GLU A 19 8.439 -24.025 -18.136 1.00 52.43 N ATOM 298 CA GLU A 19 8.277 -25.447 -17.858 1.00 50.15 C ATOM 299 C GLU A 19 7.944 -26.216 -19.134 1.00 15.23 C ATOM 300 O GLU A 19 7.067 -25.817 -19.901 1.00 10.12 O ATOM 301 CB GLU A 19 7.177 -25.664 -16.817 1.00 5.13 C ATOM 302 CG GLU A 19 7.533 -25.134 -15.438 1.00 35.04 C ATOM 303 CD GLU A 19 8.492 -26.042 -14.693 1.00 34.31 C ATOM 304 OE1 GLU A 19 9.714 -25.926 -14.919 1.00 4.21 O ATOM 305 OE2 GLU A 19 8.020 -26.869 -13.885 1.00 20.12 O ATOM 0 H GLU A 19 7.652 -23.446 -17.843 1.00 52.43 H new ATOM 0 HA GLU A 19 9.220 -25.824 -17.463 1.00 50.15 H new ATOM 0 HB2 GLU A 19 6.263 -25.178 -17.159 1.00 5.13 H new ATOM 0 HB3 GLU A 19 6.963 -26.730 -16.743 1.00 5.13 H new ATOM 0 HG2 GLU A 19 7.979 -24.144 -15.537 1.00 35.04 H new ATOM 0 HG3 GLU A 19 6.622 -25.016 -14.852 1.00 35.04 H new ATOM 312 N TYR A 20 8.649 -27.320 -19.353 1.00 41.42 N ATOM 313 CA TYR A 20 8.431 -28.143 -20.536 1.00 60.53 C ATOM 314 C TYR A 20 8.702 -29.614 -20.234 1.00 33.14 C ATOM 315 O TYR A 20 9.712 -29.958 -19.620 1.00 63.14 O ATOM 316 CB TYR A 20 9.328 -27.674 -21.683 1.00 11.20 C ATOM 317 CG TYR A 20 8.729 -26.550 -22.499 1.00 23.33 C ATOM 318 CD1 TYR A 20 7.531 -26.723 -23.181 1.00 63.12 C ATOM 319 CD2 TYR A 20 9.362 -25.317 -22.588 1.00 12.50 C ATOM 320 CE1 TYR A 20 6.981 -25.700 -23.928 1.00 52.24 C ATOM 321 CE2 TYR A 20 8.818 -24.287 -23.331 1.00 71.15 C ATOM 322 CZ TYR A 20 7.628 -24.484 -24.000 1.00 55.40 C ATOM 323 OH TYR A 20 7.083 -23.461 -24.743 1.00 23.21 O ATOM 0 H TYR A 20 9.376 -27.666 -18.727 1.00 41.42 H new ATOM 0 HA TYR A 20 7.388 -28.037 -20.833 1.00 60.53 H new ATOM 0 HB2 TYR A 20 10.284 -27.346 -21.275 1.00 11.20 H new ATOM 0 HB3 TYR A 20 9.535 -28.519 -22.340 1.00 11.20 H new ATOM 0 HD1 TYR A 20 7.021 -27.674 -23.126 1.00 63.12 H new ATOM 0 HD2 TYR A 20 10.295 -25.161 -22.068 1.00 12.50 H new ATOM 0 HE1 TYR A 20 6.049 -25.851 -24.453 1.00 52.24 H new ATOM 0 HE2 TYR A 20 9.322 -23.333 -23.388 1.00 71.15 H new ATOM 0 HH TYR A 20 7.662 -22.672 -24.688 1.00 23.21 H new ATOM 333 N VAL A 21 7.791 -30.479 -20.669 1.00 53.41 N ATOM 334 CA VAL A 21 7.930 -31.913 -20.447 1.00 43.13 C ATOM 335 C VAL A 21 8.844 -32.544 -21.492 1.00 32.21 C ATOM 336 O VAL A 21 8.891 -32.100 -22.639 1.00 13.14 O ATOM 337 CB VAL A 21 6.563 -32.622 -20.481 1.00 42.42 C ATOM 338 CG1 VAL A 21 5.691 -32.155 -19.326 1.00 31.33 C ATOM 339 CG2 VAL A 21 5.871 -32.380 -21.814 1.00 50.40 C ATOM 0 H VAL A 21 6.948 -30.211 -21.177 1.00 53.41 H new ATOM 0 HA VAL A 21 8.371 -32.039 -19.458 1.00 43.13 H new ATOM 0 HB VAL A 21 6.726 -33.694 -20.371 1.00 42.42 H new ATOM 0 HG11 VAL A 21 4.729 -32.666 -19.366 1.00 31.33 H new ATOM 0 HG12 VAL A 21 6.185 -32.384 -18.382 1.00 31.33 H new ATOM 0 HG13 VAL A 21 5.533 -31.079 -19.401 1.00 31.33 H new ATOM 0 HG21 VAL A 21 4.907 -32.888 -21.821 1.00 50.40 H new ATOM 0 HG22 VAL A 21 5.719 -31.310 -21.956 1.00 50.40 H new ATOM 0 HG23 VAL A 21 6.491 -32.768 -22.622 1.00 50.40 H new ATOM 349 N GLN A 22 9.568 -33.583 -21.087 1.00 13.42 N ATOM 350 CA GLN A 22 10.481 -34.275 -21.989 1.00 35.14 C ATOM 351 C GLN A 22 9.812 -35.499 -22.605 1.00 61.43 C ATOM 352 O GLN A 22 9.378 -36.407 -21.895 1.00 74.25 O ATOM 353 CB GLN A 22 11.749 -34.693 -21.242 1.00 74.45 C ATOM 354 CG GLN A 22 12.931 -34.965 -22.158 1.00 24.51 C ATOM 355 CD GLN A 22 14.219 -35.203 -21.393 1.00 74.22 C ATOM 356 OE1 GLN A 22 14.979 -34.271 -21.130 1.00 62.23 O ATOM 357 NE2 GLN A 22 14.470 -36.456 -21.031 1.00 52.12 N ATOM 0 H GLN A 22 9.540 -33.964 -20.141 1.00 13.42 H new ATOM 0 HA GLN A 22 10.751 -33.588 -22.792 1.00 35.14 H new ATOM 0 HB2 GLN A 22 12.020 -33.908 -20.535 1.00 74.45 H new ATOM 0 HB3 GLN A 22 11.538 -35.589 -20.658 1.00 74.45 H new ATOM 0 HG2 GLN A 22 12.714 -35.836 -22.776 1.00 24.51 H new ATOM 0 HG3 GLN A 22 13.065 -34.120 -22.833 1.00 24.51 H new ATOM 0 HE21 GLN A 22 13.812 -37.198 -21.270 1.00 52.12 H new ATOM 0 HE22 GLN A 22 15.321 -36.677 -20.514 1.00 52.12 H new ATOM 366 N THR A 23 9.732 -35.519 -23.932 1.00 40.53 N ATOM 367 CA THR A 23 9.115 -36.630 -24.645 1.00 22.22 C ATOM 368 C THR A 23 10.154 -37.673 -25.041 1.00 72.23 C ATOM 369 O THR A 23 11.155 -37.354 -25.683 1.00 21.33 O ATOM 370 CB THR A 23 8.380 -36.148 -25.909 1.00 73.14 C ATOM 371 OG1 THR A 23 9.321 -35.632 -26.857 1.00 2.42 O ATOM 372 CG2 THR A 23 7.358 -35.075 -25.565 1.00 42.32 C ATOM 0 H THR A 23 10.087 -34.777 -24.535 1.00 40.53 H new ATOM 0 HA THR A 23 8.393 -37.080 -23.964 1.00 22.22 H new ATOM 0 HB THR A 23 7.857 -36.999 -26.345 1.00 73.14 H new ATOM 0 HG1 THR A 23 10.172 -36.109 -26.766 1.00 2.42 H new ATOM 0 HG21 THR A 23 6.852 -34.750 -26.474 1.00 42.32 H new ATOM 0 HG22 THR A 23 6.626 -35.480 -24.867 1.00 42.32 H new ATOM 0 HG23 THR A 23 7.863 -34.224 -25.108 1.00 42.32 H new ATOM 380 N VAL A 24 9.909 -38.922 -24.656 1.00 40.32 N ATOM 381 CA VAL A 24 10.823 -40.013 -24.973 1.00 52.35 C ATOM 382 C VAL A 24 10.136 -41.075 -25.825 1.00 0.32 C ATOM 383 O VAL A 24 10.749 -41.667 -26.713 1.00 5.11 O ATOM 384 CB VAL A 24 11.374 -40.672 -23.696 1.00 23.44 C ATOM 385 CG1 VAL A 24 10.236 -41.166 -22.815 1.00 62.04 C ATOM 386 CG2 VAL A 24 12.318 -41.812 -24.049 1.00 43.45 C ATOM 0 H VAL A 24 9.085 -39.203 -24.124 1.00 40.32 H new ATOM 0 HA VAL A 24 11.651 -39.580 -25.535 1.00 52.35 H new ATOM 0 HB VAL A 24 11.936 -39.924 -23.137 1.00 23.44 H new ATOM 0 HG11 VAL A 24 10.646 -41.629 -21.917 1.00 62.04 H new ATOM 0 HG12 VAL A 24 9.603 -40.325 -22.533 1.00 62.04 H new ATOM 0 HG13 VAL A 24 9.643 -41.899 -23.363 1.00 62.04 H new ATOM 0 HG21 VAL A 24 12.698 -42.266 -23.134 1.00 43.45 H new ATOM 0 HG22 VAL A 24 11.782 -42.562 -24.631 1.00 43.45 H new ATOM 0 HG23 VAL A 24 13.152 -41.426 -24.636 1.00 43.45 H new ATOM 396 N LYS A 25 8.858 -41.311 -25.548 1.00 61.33 N ATOM 397 CA LYS A 25 8.085 -42.301 -26.289 1.00 41.02 C ATOM 398 C LYS A 25 7.755 -41.796 -27.690 1.00 50.12 C ATOM 399 O LYS A 25 6.594 -41.792 -28.102 1.00 5.54 O ATOM 400 CB LYS A 25 6.794 -42.636 -25.539 1.00 10.21 C ATOM 401 CG LYS A 25 6.112 -43.899 -26.035 1.00 63.11 C ATOM 402 CD LYS A 25 4.901 -44.249 -25.187 1.00 24.44 C ATOM 403 CE LYS A 25 3.881 -45.054 -25.977 1.00 53.41 C ATOM 404 NZ LYS A 25 3.134 -44.203 -26.945 1.00 63.55 N ATOM 0 H LYS A 25 8.336 -40.830 -24.816 1.00 61.33 H new ATOM 0 HA LYS A 25 8.690 -43.203 -26.380 1.00 41.02 H new ATOM 0 HB2 LYS A 25 7.019 -42.747 -24.478 1.00 10.21 H new ATOM 0 HB3 LYS A 25 6.102 -41.799 -25.632 1.00 10.21 H new ATOM 0 HG2 LYS A 25 5.804 -43.764 -27.072 1.00 63.11 H new ATOM 0 HG3 LYS A 25 6.821 -44.727 -26.018 1.00 63.11 H new ATOM 0 HD2 LYS A 25 5.219 -44.819 -24.314 1.00 24.44 H new ATOM 0 HD3 LYS A 25 4.437 -43.334 -24.818 1.00 24.44 H new ATOM 0 HE2 LYS A 25 4.388 -45.856 -26.514 1.00 53.41 H new ATOM 0 HE3 LYS A 25 3.178 -45.525 -25.290 1.00 53.41 H new ATOM 0 HZ1 LYS A 25 2.309 -44.726 -27.303 1.00 63.55 H new ATOM 0 HZ2 LYS A 25 2.814 -43.335 -26.469 1.00 63.55 H new ATOM 0 HZ3 LYS A 25 3.756 -43.953 -27.740 1.00 63.55 H new TER 418 LYS A 25