USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 ASN :FLIP amide:sc= 0.313 F(o=-2.4,f=-0.047) USER MOD Set 1.2: A 18 GLN : amide:sc= -0.361 K(o=-0.047,f=-1.3) USER MOD Single : A 1 ALA N :NH3+ -112:sc= 0.0973 (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= -0.557 X(o=-0.56,f=-0.83!) 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) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0966 USER MOD Single : A 25 LYS NZ :NH3+ -164:sc=-0.00866 (180deg=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.386 1.309 -0.035 1.00 24.12 N ATOM 2 CA ALA A 1 0.351 1.531 -1.273 1.00 31.00 C ATOM 3 C ALA A 1 -0.126 0.588 -2.372 1.00 72.22 C ATOM 4 O ALA A 1 -0.827 -0.388 -2.105 1.00 12.42 O ATOM 5 CB ALA A 1 1.844 1.358 -1.037 1.00 70.53 C ATOM 0 H1 ALA A 1 -0.985 2.135 0.165 1.00 24.12 H new ATOM 0 H2 ALA A 1 -0.983 0.463 -0.133 1.00 24.12 H new ATOM 0 H3 ALA A 1 0.284 1.170 0.748 1.00 24.12 H new ATOM 0 HA ALA A 1 0.163 2.553 -1.601 1.00 31.00 H new ATOM 0 HB1 ALA A 1 2.382 1.527 -1.970 1.00 70.53 H new ATOM 0 HB2 ALA A 1 2.180 2.077 -0.289 1.00 70.53 H new ATOM 0 HB3 ALA A 1 2.041 0.346 -0.682 1.00 70.53 H new ATOM 11 N MET A 2 0.258 0.886 -3.609 1.00 71.20 N ATOM 12 CA MET A 2 -0.131 0.063 -4.749 1.00 1.23 C ATOM 13 C MET A 2 1.074 -0.675 -5.323 1.00 2.03 C ATOM 14 O MET A 2 1.991 -0.059 -5.866 1.00 3.23 O ATOM 15 CB MET A 2 -0.778 0.928 -5.832 1.00 45.23 C ATOM 16 CG MET A 2 -0.008 2.205 -6.131 1.00 22.43 C ATOM 17 SD MET A 2 -0.825 3.236 -7.363 1.00 42.32 S ATOM 18 CE MET A 2 0.584 4.053 -8.109 1.00 62.31 C ATOM 0 H MET A 2 0.838 1.691 -3.848 1.00 71.20 H new ATOM 0 HA MET A 2 -0.855 -0.675 -4.403 1.00 1.23 H new ATOM 0 HB2 MET A 2 -0.866 0.344 -6.748 1.00 45.23 H new ATOM 0 HB3 MET A 2 -1.790 1.188 -5.521 1.00 45.23 H new ATOM 0 HG2 MET A 2 0.115 2.775 -5.210 1.00 22.43 H new ATOM 0 HG3 MET A 2 0.991 1.948 -6.483 1.00 22.43 H new ATOM 0 HE1 MET A 2 0.240 4.727 -8.893 1.00 62.31 H new ATOM 0 HE2 MET A 2 1.119 4.623 -7.349 1.00 62.31 H new ATOM 0 HE3 MET A 2 1.252 3.307 -8.539 1.00 62.31 H new ATOM 28 N VAL A 3 1.066 -1.998 -5.199 1.00 22.53 N ATOM 29 CA VAL A 3 2.158 -2.820 -5.706 1.00 63.50 C ATOM 30 C VAL A 3 1.892 -3.264 -7.140 1.00 32.31 C ATOM 31 O VAL A 3 0.743 -3.460 -7.537 1.00 1.31 O ATOM 32 CB VAL A 3 2.378 -4.066 -4.827 1.00 62.11 C ATOM 33 CG1 VAL A 3 2.688 -3.661 -3.394 1.00 42.22 C ATOM 34 CG2 VAL A 3 1.161 -4.977 -4.881 1.00 22.21 C ATOM 0 H VAL A 3 0.315 -2.524 -4.752 1.00 22.53 H new ATOM 0 HA VAL A 3 3.056 -2.203 -5.680 1.00 63.50 H new ATOM 0 HB VAL A 3 3.234 -4.617 -5.216 1.00 62.11 H new ATOM 0 HG11 VAL A 3 2.840 -4.554 -2.788 1.00 42.22 H new ATOM 0 HG12 VAL A 3 3.592 -3.052 -3.375 1.00 42.22 H new ATOM 0 HG13 VAL A 3 1.855 -3.086 -2.990 1.00 42.22 H new ATOM 0 HG21 VAL A 3 1.334 -5.852 -4.255 1.00 22.21 H new ATOM 0 HG22 VAL A 3 0.286 -4.438 -4.518 1.00 22.21 H new ATOM 0 HG23 VAL A 3 0.990 -5.295 -5.909 1.00 22.21 H new ATOM 44 N SER A 4 2.961 -3.422 -7.913 1.00 64.31 N ATOM 45 CA SER A 4 2.843 -3.840 -9.305 1.00 63.32 C ATOM 46 C SER A 4 3.554 -5.170 -9.535 1.00 65.42 C ATOM 47 O SER A 4 4.321 -5.319 -10.486 1.00 24.42 O ATOM 48 CB SER A 4 3.425 -2.771 -10.232 1.00 21.01 C ATOM 49 OG SER A 4 4.568 -2.163 -9.655 1.00 72.11 O ATOM 0 H SER A 4 3.919 -3.267 -7.599 1.00 64.31 H new ATOM 0 HA SER A 4 1.785 -3.970 -9.531 1.00 63.32 H new ATOM 0 HB2 SER A 4 3.692 -3.221 -11.188 1.00 21.01 H new ATOM 0 HB3 SER A 4 2.670 -2.012 -10.437 1.00 21.01 H new ATOM 0 HG SER A 4 4.922 -1.485 -10.268 1.00 72.11 H new ATOM 55 N GLU A 5 3.293 -6.134 -8.657 1.00 2.40 N ATOM 56 CA GLU A 5 3.909 -7.451 -8.764 1.00 32.14 C ATOM 57 C GLU A 5 3.433 -8.174 -10.021 1.00 3.32 C ATOM 58 O GLU A 5 4.196 -8.898 -10.660 1.00 23.40 O ATOM 59 CB GLU A 5 3.586 -8.291 -7.526 1.00 72.23 C ATOM 60 CG GLU A 5 2.098 -8.511 -7.312 1.00 32.53 C ATOM 61 CD GLU A 5 1.763 -8.883 -5.880 1.00 5.51 C ATOM 62 OE1 GLU A 5 1.465 -10.069 -5.629 1.00 64.24 O ATOM 63 OE2 GLU A 5 1.800 -7.987 -5.010 1.00 75.14 O ATOM 0 H GLU A 5 2.660 -6.027 -7.865 1.00 2.40 H new ATOM 0 HA GLU A 5 4.988 -7.315 -8.831 1.00 32.14 H new ATOM 0 HB2 GLU A 5 4.079 -9.259 -7.615 1.00 72.23 H new ATOM 0 HB3 GLU A 5 4.003 -7.801 -6.646 1.00 72.23 H new ATOM 0 HG2 GLU A 5 1.558 -7.604 -7.584 1.00 32.53 H new ATOM 0 HG3 GLU A 5 1.752 -9.300 -7.979 1.00 32.53 H new ATOM 70 N PHE A 6 2.167 -7.971 -10.369 1.00 71.21 N ATOM 71 CA PHE A 6 1.588 -8.604 -11.549 1.00 31.05 C ATOM 72 C PHE A 6 1.823 -7.753 -12.793 1.00 12.10 C ATOM 73 O PHE A 6 1.919 -8.273 -13.906 1.00 13.53 O ATOM 74 CB PHE A 6 0.088 -8.831 -11.347 1.00 41.44 C ATOM 75 CG PHE A 6 -0.679 -7.567 -11.082 1.00 3.33 C ATOM 76 CD1 PHE A 6 -0.939 -7.158 -9.784 1.00 21.55 C ATOM 77 CD2 PHE A 6 -1.140 -6.787 -12.130 1.00 62.23 C ATOM 78 CE1 PHE A 6 -1.644 -5.996 -9.536 1.00 10.35 C ATOM 79 CE2 PHE A 6 -1.845 -5.623 -11.889 1.00 21.45 C ATOM 80 CZ PHE A 6 -2.098 -5.228 -10.590 1.00 15.24 C ATOM 0 H PHE A 6 1.522 -7.374 -9.851 1.00 71.21 H new ATOM 0 HA PHE A 6 2.078 -9.567 -11.692 1.00 31.05 H new ATOM 0 HB2 PHE A 6 -0.321 -9.315 -12.234 1.00 41.44 H new ATOM 0 HB3 PHE A 6 -0.058 -9.517 -10.513 1.00 41.44 H new ATOM 0 HD1 PHE A 6 -0.586 -7.755 -8.956 1.00 21.55 H new ATOM 0 HD2 PHE A 6 -0.946 -7.092 -13.148 1.00 62.23 H new ATOM 0 HE1 PHE A 6 -1.840 -5.689 -8.519 1.00 10.35 H new ATOM 0 HE2 PHE A 6 -2.198 -5.023 -12.715 1.00 21.45 H new ATOM 0 HZ PHE A 6 -2.650 -4.320 -10.399 1.00 15.24 H new ATOM 90 N LEU A 7 1.914 -6.442 -12.597 1.00 71.11 N ATOM 91 CA LEU A 7 2.137 -5.517 -13.703 1.00 30.02 C ATOM 92 C LEU A 7 3.606 -5.505 -14.115 1.00 75.10 C ATOM 93 O LEU A 7 3.939 -5.190 -15.258 1.00 14.34 O ATOM 94 CB LEU A 7 1.694 -4.106 -13.311 1.00 21.33 C ATOM 95 CG LEU A 7 1.574 -3.098 -14.454 1.00 71.42 C ATOM 96 CD1 LEU A 7 2.943 -2.557 -14.835 1.00 62.40 C ATOM 97 CD2 LEU A 7 0.897 -3.736 -15.658 1.00 74.34 C ATOM 0 H LEU A 7 1.837 -5.996 -11.683 1.00 71.11 H new ATOM 0 HA LEU A 7 1.543 -5.855 -14.552 1.00 30.02 H new ATOM 0 HB2 LEU A 7 0.727 -4.176 -12.812 1.00 21.33 H new ATOM 0 HB3 LEU A 7 2.402 -3.714 -12.581 1.00 21.33 H new ATOM 0 HG LEU A 7 0.959 -2.265 -14.115 1.00 71.42 H new ATOM 0 HD11 LEU A 7 2.837 -1.841 -15.650 1.00 62.40 H new ATOM 0 HD12 LEU A 7 3.391 -2.062 -13.973 1.00 62.40 H new ATOM 0 HD13 LEU A 7 3.583 -3.379 -15.155 1.00 62.40 H new ATOM 0 HD21 LEU A 7 0.820 -3.004 -16.462 1.00 74.34 H new ATOM 0 HD22 LEU A 7 1.486 -4.588 -15.998 1.00 74.34 H new ATOM 0 HD23 LEU A 7 -0.101 -4.074 -15.378 1.00 74.34 H new ATOM 109 N LYS A 8 4.481 -5.853 -13.178 1.00 14.14 N ATOM 110 CA LYS A 8 5.914 -5.886 -13.443 1.00 31.13 C ATOM 111 C LYS A 8 6.274 -7.065 -14.342 1.00 13.41 C ATOM 112 O LYS A 8 7.430 -7.229 -14.731 1.00 34.02 O ATOM 113 CB LYS A 8 6.694 -5.976 -12.129 1.00 65.05 C ATOM 114 CG LYS A 8 6.481 -7.282 -11.383 1.00 43.24 C ATOM 115 CD LYS A 8 7.736 -7.712 -10.643 1.00 65.41 C ATOM 116 CE LYS A 8 7.898 -6.956 -9.333 1.00 62.14 C ATOM 117 NZ LYS A 8 9.317 -6.924 -8.883 1.00 63.11 N ATOM 0 H LYS A 8 4.222 -6.116 -12.227 1.00 14.14 H new ATOM 0 HA LYS A 8 6.185 -4.964 -13.957 1.00 31.13 H new ATOM 0 HB2 LYS A 8 7.757 -5.856 -12.338 1.00 65.05 H new ATOM 0 HB3 LYS A 8 6.401 -5.147 -11.485 1.00 65.05 H new ATOM 0 HG2 LYS A 8 5.661 -7.168 -10.674 1.00 43.24 H new ATOM 0 HG3 LYS A 8 6.188 -8.061 -12.087 1.00 43.24 H new ATOM 0 HD2 LYS A 8 7.693 -8.783 -10.443 1.00 65.41 H new ATOM 0 HD3 LYS A 8 8.608 -7.540 -11.274 1.00 65.41 H new ATOM 0 HE2 LYS A 8 7.532 -5.936 -9.455 1.00 62.14 H new ATOM 0 HE3 LYS A 8 7.284 -7.425 -8.564 1.00 62.14 H new ATOM 0 HZ1 LYS A 8 9.385 -6.400 -7.987 1.00 63.11 H new ATOM 0 HZ2 LYS A 8 9.659 -7.896 -8.742 1.00 63.11 H new ATOM 0 HZ3 LYS A 8 9.900 -6.453 -9.605 1.00 63.11 H new ATOM 131 N GLN A 9 5.276 -7.880 -14.669 1.00 2.14 N ATOM 132 CA GLN A 9 5.489 -9.042 -15.523 1.00 30.32 C ATOM 133 C GLN A 9 4.409 -9.135 -16.596 1.00 11.53 C ATOM 134 O GLN A 9 4.658 -9.613 -17.702 1.00 22.24 O ATOM 135 CB GLN A 9 5.503 -10.322 -14.685 1.00 15.13 C ATOM 136 CG GLN A 9 4.117 -10.794 -14.273 1.00 65.20 C ATOM 137 CD GLN A 9 4.141 -11.650 -13.022 1.00 14.43 C ATOM 138 OE1 GLN A 9 3.918 -11.157 -11.915 1.00 61.51 O ATOM 139 NE2 GLN A 9 4.411 -12.939 -13.190 1.00 54.25 N ATOM 0 H GLN A 9 4.313 -7.757 -14.356 1.00 2.14 H new ATOM 0 HA GLN A 9 6.455 -8.927 -16.015 1.00 30.32 H new ATOM 0 HB2 GLN A 9 5.993 -11.113 -15.253 1.00 15.13 H new ATOM 0 HB3 GLN A 9 6.102 -10.154 -13.790 1.00 15.13 H new ATOM 0 HG2 GLN A 9 3.478 -9.928 -14.104 1.00 65.20 H new ATOM 0 HG3 GLN A 9 3.673 -11.363 -15.090 1.00 65.20 H new ATOM 0 HE21 GLN A 9 4.590 -13.305 -14.125 1.00 54.25 H new ATOM 0 HE22 GLN A 9 4.440 -13.563 -12.384 1.00 54.25 H new ATOM 148 N ALA A 10 3.208 -8.673 -16.261 1.00 24.22 N ATOM 149 CA ALA A 10 2.091 -8.702 -17.196 1.00 73.20 C ATOM 150 C ALA A 10 2.519 -8.222 -18.578 1.00 40.54 C ATOM 151 O ALA A 10 2.048 -8.730 -19.596 1.00 11.52 O ATOM 152 CB ALA A 10 0.942 -7.853 -16.672 1.00 41.02 C ATOM 0 H ALA A 10 2.985 -8.274 -15.349 1.00 24.22 H new ATOM 0 HA ALA A 10 1.753 -9.734 -17.288 1.00 73.20 H new ATOM 0 HB1 ALA A 10 0.114 -7.884 -17.381 1.00 41.02 H new ATOM 0 HB2 ALA A 10 0.611 -8.243 -15.710 1.00 41.02 H new ATOM 0 HB3 ALA A 10 1.277 -6.823 -16.550 1.00 41.02 H new ATOM 158 N TRP A 11 3.413 -7.240 -18.607 1.00 63.22 N ATOM 159 CA TRP A 11 3.904 -6.691 -19.866 1.00 2.51 C ATOM 160 C TRP A 11 5.237 -7.322 -20.253 1.00 31.23 C ATOM 161 O TRP A 11 5.585 -7.386 -21.432 1.00 25.52 O ATOM 162 CB TRP A 11 4.057 -5.172 -19.758 1.00 25.51 C ATOM 163 CG TRP A 11 2.757 -4.458 -19.544 1.00 5.04 C ATOM 164 CD1 TRP A 11 2.476 -3.542 -18.570 1.00 64.14 C ATOM 165 CD2 TRP A 11 1.562 -4.602 -20.319 1.00 24.43 C ATOM 166 NE1 TRP A 11 1.178 -3.108 -18.694 1.00 24.43 N ATOM 167 CE2 TRP A 11 0.597 -3.743 -19.759 1.00 74.01 C ATOM 168 CE3 TRP A 11 1.215 -5.372 -21.432 1.00 33.11 C ATOM 169 CZ2 TRP A 11 -0.692 -3.635 -20.276 1.00 22.14 C ATOM 170 CZ3 TRP A 11 -0.065 -5.264 -21.943 1.00 64.02 C ATOM 171 CH2 TRP A 11 -1.005 -4.400 -21.366 1.00 30.41 C ATOM 0 H TRP A 11 3.812 -6.808 -17.774 1.00 63.22 H new ATOM 0 HA TRP A 11 3.175 -6.922 -20.643 1.00 2.51 H new ATOM 0 HB2 TRP A 11 4.731 -4.940 -18.933 1.00 25.51 H new ATOM 0 HB3 TRP A 11 4.525 -4.795 -20.668 1.00 25.51 H new ATOM 0 HD1 TRP A 11 3.171 -3.208 -17.814 1.00 64.14 H new ATOM 0 HE1 TRP A 11 0.721 -2.424 -18.091 1.00 24.43 H new ATOM 0 HE3 TRP A 11 1.933 -6.039 -21.885 1.00 33.11 H new ATOM 0 HZ2 TRP A 11 -1.419 -2.971 -19.832 1.00 22.14 H new ATOM 0 HZ3 TRP A 11 -0.345 -5.856 -22.802 1.00 64.02 H new ATOM 0 HH2 TRP A 11 -1.996 -4.337 -21.790 1.00 30.41 H new ATOM 182 N PHE A 12 5.979 -7.788 -19.253 1.00 55.40 N ATOM 183 CA PHE A 12 7.274 -8.414 -19.489 1.00 41.15 C ATOM 184 C PHE A 12 7.228 -9.902 -19.155 1.00 0.14 C ATOM 185 O PHE A 12 7.131 -10.283 -17.988 1.00 24.52 O ATOM 186 CB PHE A 12 8.357 -7.725 -18.656 1.00 71.32 C ATOM 187 CG PHE A 12 8.047 -6.290 -18.339 1.00 22.32 C ATOM 188 CD1 PHE A 12 7.147 -5.967 -17.337 1.00 32.35 C ATOM 189 CD2 PHE A 12 8.656 -5.264 -19.043 1.00 61.24 C ATOM 190 CE1 PHE A 12 6.860 -4.648 -17.042 1.00 13.23 C ATOM 191 CE2 PHE A 12 8.373 -3.943 -18.753 1.00 4.03 C ATOM 192 CZ PHE A 12 7.473 -3.634 -17.752 1.00 22.34 C ATOM 0 H PHE A 12 5.705 -7.744 -18.272 1.00 55.40 H new ATOM 0 HA PHE A 12 7.515 -8.305 -20.546 1.00 41.15 H new ATOM 0 HB2 PHE A 12 8.491 -8.274 -17.724 1.00 71.32 H new ATOM 0 HB3 PHE A 12 9.304 -7.774 -19.194 1.00 71.32 H new ATOM 0 HD1 PHE A 12 6.664 -6.756 -16.780 1.00 32.35 H new ATOM 0 HD2 PHE A 12 9.360 -5.499 -19.827 1.00 61.24 H new ATOM 0 HE1 PHE A 12 6.157 -4.410 -16.257 1.00 13.23 H new ATOM 0 HE2 PHE A 12 8.855 -3.153 -19.309 1.00 4.03 H new ATOM 0 HZ PHE A 12 7.249 -2.602 -17.525 1.00 22.34 H new ATOM 202 N ILE A 13 7.297 -10.737 -20.186 1.00 3.30 N ATOM 203 CA ILE A 13 7.264 -12.182 -20.002 1.00 21.23 C ATOM 204 C ILE A 13 8.360 -12.865 -20.813 1.00 73.23 C ATOM 205 O ILE A 13 8.320 -12.874 -22.043 1.00 40.11 O ATOM 206 CB ILE A 13 5.899 -12.770 -20.406 1.00 22.11 C ATOM 207 CG1 ILE A 13 5.079 -11.731 -21.173 1.00 12.12 C ATOM 208 CG2 ILE A 13 5.143 -13.247 -19.175 1.00 74.23 C ATOM 209 CD1 ILE A 13 3.737 -12.247 -21.643 1.00 31.43 C ATOM 0 H ILE A 13 7.376 -10.437 -21.158 1.00 3.30 H new ATOM 0 HA ILE A 13 7.431 -12.369 -18.941 1.00 21.23 H new ATOM 0 HB ILE A 13 6.067 -13.626 -21.059 1.00 22.11 H new ATOM 0 HG12 ILE A 13 4.922 -10.861 -20.535 1.00 12.12 H new ATOM 0 HG13 ILE A 13 5.652 -11.393 -22.037 1.00 12.12 H new ATOM 0 HG21 ILE A 13 4.180 -13.660 -19.477 1.00 74.23 H new ATOM 0 HG22 ILE A 13 5.724 -14.016 -18.666 1.00 74.23 H new ATOM 0 HG23 ILE A 13 4.982 -12.407 -18.499 1.00 74.23 H new ATOM 0 HD11 ILE A 13 3.211 -11.457 -22.179 1.00 31.43 H new ATOM 0 HD12 ILE A 13 3.887 -13.098 -22.307 1.00 31.43 H new ATOM 0 HD13 ILE A 13 3.145 -12.558 -20.782 1.00 31.43 H new ATOM 221 N GLU A 14 9.336 -13.438 -20.116 1.00 13.14 N ATOM 222 CA GLU A 14 10.442 -14.125 -20.772 1.00 53.44 C ATOM 223 C GLU A 14 10.168 -15.622 -20.875 1.00 23.30 C ATOM 224 O GLU A 14 9.795 -16.264 -19.894 1.00 71.22 O ATOM 225 CB GLU A 14 11.746 -13.884 -20.009 1.00 72.20 C ATOM 226 CG GLU A 14 12.280 -12.469 -20.148 1.00 3.42 C ATOM 227 CD GLU A 14 12.845 -12.191 -21.527 1.00 52.24 C ATOM 228 OE1 GLU A 14 12.909 -11.005 -21.914 1.00 14.22 O ATOM 229 OE2 GLU A 14 13.222 -13.158 -22.220 1.00 64.35 O ATOM 0 H GLU A 14 9.383 -13.440 -19.097 1.00 13.14 H new ATOM 0 HA GLU A 14 10.540 -13.722 -21.780 1.00 53.44 H new ATOM 0 HB2 GLU A 14 11.584 -14.100 -18.953 1.00 72.20 H new ATOM 0 HB3 GLU A 14 12.501 -14.585 -20.366 1.00 72.20 H new ATOM 0 HG2 GLU A 14 11.479 -11.760 -19.938 1.00 3.42 H new ATOM 0 HG3 GLU A 14 13.056 -12.303 -19.401 1.00 3.42 H new ATOM 236 N ASN A 15 10.357 -16.172 -22.070 1.00 52.24 N ATOM 237 CA ASN A 15 10.130 -17.594 -22.302 1.00 54.45 C ATOM 238 C ASN A 15 11.439 -18.373 -22.227 1.00 31.22 C ATOM 239 O ASN A 15 11.699 -19.249 -23.051 1.00 43.22 O ATOM 240 CB ASN A 15 9.472 -17.810 -23.667 1.00 22.20 C ATOM 241 CG ASN A 15 8.633 -19.072 -23.710 1.00 74.34 C ATOM 242 OD1 ASN A 15 7.316 -18.910 -23.644 1.00 34.24 O flip ATOM 243 ND2 ASN A 15 9.162 -20.180 -23.803 1.00 43.42 N flip ATOM 0 H ASN A 15 10.667 -15.655 -22.893 1.00 52.24 H new ATOM 0 HA ASN A 15 9.464 -17.963 -21.522 1.00 54.45 H new ATOM 0 HB2 ASN A 15 8.844 -16.951 -23.905 1.00 22.20 H new ATOM 0 HB3 ASN A 15 10.244 -17.863 -24.435 1.00 22.20 H new ATOM 0 HD21 ASN A 15 10.178 -20.258 -23.851 1.00 43.42 H new ATOM 0 HD22 ASN A 15 8.584 -21.020 -23.832 1.00 43.42 H new ATOM 250 N GLU A 16 12.258 -18.048 -21.232 1.00 22.24 N ATOM 251 CA GLU A 16 13.540 -18.718 -21.049 1.00 24.21 C ATOM 252 C GLU A 16 13.408 -19.893 -20.084 1.00 72.11 C ATOM 253 O GLU A 16 13.988 -20.956 -20.302 1.00 4.14 O ATOM 254 CB GLU A 16 14.587 -17.731 -20.527 1.00 71.42 C ATOM 255 CG GLU A 16 15.168 -16.834 -21.606 1.00 42.54 C ATOM 256 CD GLU A 16 16.117 -17.572 -22.531 1.00 11.41 C ATOM 257 OE1 GLU A 16 16.156 -17.233 -23.733 1.00 23.45 O ATOM 258 OE2 GLU A 16 16.819 -18.487 -22.053 1.00 43.24 O ATOM 0 H GLU A 16 12.057 -17.325 -20.541 1.00 22.24 H new ATOM 0 HA GLU A 16 13.862 -19.100 -22.018 1.00 24.21 H new ATOM 0 HB2 GLU A 16 14.135 -17.109 -19.754 1.00 71.42 H new ATOM 0 HB3 GLU A 16 15.396 -18.288 -20.055 1.00 71.42 H new ATOM 0 HG2 GLU A 16 14.356 -16.405 -22.192 1.00 42.54 H new ATOM 0 HG3 GLU A 16 15.696 -16.004 -21.137 1.00 42.54 H new ATOM 265 N GLU A 17 12.640 -19.692 -19.018 1.00 12.22 N ATOM 266 CA GLU A 17 12.432 -20.734 -18.019 1.00 43.11 C ATOM 267 C GLU A 17 10.974 -21.184 -17.997 1.00 2.40 C ATOM 268 O GLU A 17 10.429 -21.503 -16.941 1.00 2.01 O ATOM 269 CB GLU A 17 12.844 -20.232 -16.633 1.00 72.43 C ATOM 270 CG GLU A 17 13.129 -21.348 -15.642 1.00 64.23 C ATOM 271 CD GLU A 17 14.200 -22.303 -16.132 1.00 24.40 C ATOM 272 OE1 GLU A 17 13.897 -23.505 -16.287 1.00 52.13 O ATOM 273 OE2 GLU A 17 15.341 -21.850 -16.359 1.00 64.25 O ATOM 0 H GLU A 17 12.152 -18.818 -18.824 1.00 12.22 H new ATOM 0 HA GLU A 17 13.053 -21.588 -18.288 1.00 43.11 H new ATOM 0 HB2 GLU A 17 13.733 -19.609 -16.731 1.00 72.43 H new ATOM 0 HB3 GLU A 17 12.052 -19.598 -16.235 1.00 72.43 H new ATOM 0 HG2 GLU A 17 13.441 -20.914 -14.692 1.00 64.23 H new ATOM 0 HG3 GLU A 17 12.211 -21.904 -15.452 1.00 64.23 H new ATOM 280 N GLN A 18 10.350 -21.205 -19.170 1.00 52.21 N ATOM 281 CA GLN A 18 8.955 -21.614 -19.285 1.00 51.21 C ATOM 282 C GLN A 18 8.774 -23.063 -18.844 1.00 44.45 C ATOM 283 O GLN A 18 9.686 -23.879 -18.975 1.00 50.33 O ATOM 284 CB GLN A 18 8.468 -21.442 -20.725 1.00 42.21 C ATOM 285 CG GLN A 18 6.987 -21.119 -20.832 1.00 35.01 C ATOM 286 CD GLN A 18 6.711 -19.628 -20.816 1.00 23.33 C ATOM 287 OE1 GLN A 18 7.531 -18.839 -20.345 1.00 32.14 O ATOM 288 NE2 GLN A 18 5.553 -19.234 -21.332 1.00 20.22 N ATOM 0 H GLN A 18 10.788 -20.944 -20.054 1.00 52.21 H new ATOM 0 HA GLN A 18 8.361 -20.977 -18.630 1.00 51.21 H new ATOM 0 HB2 GLN A 18 9.040 -20.645 -21.201 1.00 42.21 H new ATOM 0 HB3 GLN A 18 8.673 -22.357 -21.281 1.00 42.21 H new ATOM 0 HG2 GLN A 18 6.591 -21.548 -21.753 1.00 35.01 H new ATOM 0 HG3 GLN A 18 6.456 -21.592 -20.006 1.00 35.01 H new ATOM 0 HE21 GLN A 18 4.903 -19.923 -21.712 1.00 20.22 H new ATOM 0 HE22 GLN A 18 5.313 -18.243 -21.349 1.00 20.22 H new ATOM 297 N GLU A 19 7.592 -23.374 -18.322 1.00 25.23 N ATOM 298 CA GLU A 19 7.294 -24.725 -17.861 1.00 20.03 C ATOM 299 C GLU A 19 7.103 -25.673 -19.041 1.00 50.02 C ATOM 300 O GLU A 19 6.172 -25.517 -19.832 1.00 63.21 O ATOM 301 CB GLU A 19 6.039 -24.723 -16.985 1.00 70.54 C ATOM 302 CG GLU A 19 6.149 -23.825 -15.765 1.00 22.10 C ATOM 303 CD GLU A 19 4.895 -23.841 -14.913 1.00 74.35 C ATOM 304 OE1 GLU A 19 3.791 -23.709 -15.482 1.00 54.23 O ATOM 305 OE2 GLU A 19 5.016 -23.986 -13.679 1.00 43.03 O ATOM 0 H GLU A 19 6.826 -22.710 -18.208 1.00 25.23 H new ATOM 0 HA GLU A 19 8.140 -25.075 -17.270 1.00 20.03 H new ATOM 0 HB2 GLU A 19 5.188 -24.403 -17.586 1.00 70.54 H new ATOM 0 HB3 GLU A 19 5.833 -25.742 -16.658 1.00 70.54 H new ATOM 0 HG2 GLU A 19 6.998 -24.143 -15.160 1.00 22.10 H new ATOM 0 HG3 GLU A 19 6.351 -22.804 -16.088 1.00 22.10 H new ATOM 312 N TYR A 20 7.991 -26.655 -19.153 1.00 53.44 N ATOM 313 CA TYR A 20 7.923 -27.626 -20.238 1.00 74.44 C ATOM 314 C TYR A 20 8.510 -28.967 -19.807 1.00 43.41 C ATOM 315 O TYR A 20 9.578 -29.022 -19.196 1.00 35.11 O ATOM 316 CB TYR A 20 8.667 -27.102 -21.468 1.00 33.52 C ATOM 317 CG TYR A 20 7.800 -26.281 -22.395 1.00 44.34 C ATOM 318 CD1 TYR A 20 8.065 -24.934 -22.614 1.00 21.23 C ATOM 319 CD2 TYR A 20 6.717 -26.850 -23.053 1.00 31.24 C ATOM 320 CE1 TYR A 20 7.276 -24.179 -23.460 1.00 20.12 C ATOM 321 CE2 TYR A 20 5.923 -26.103 -23.901 1.00 64.25 C ATOM 322 CZ TYR A 20 6.207 -24.768 -24.102 1.00 33.33 C ATOM 323 OH TYR A 20 5.418 -24.020 -24.945 1.00 73.54 O ATOM 0 H TYR A 20 8.766 -26.799 -18.506 1.00 53.44 H new ATOM 0 HA TYR A 20 6.874 -27.774 -20.493 1.00 74.44 H new ATOM 0 HB2 TYR A 20 9.511 -26.495 -21.141 1.00 33.52 H new ATOM 0 HB3 TYR A 20 9.078 -27.947 -22.021 1.00 33.52 H new ATOM 0 HD1 TYR A 20 8.902 -24.470 -22.114 1.00 21.23 H new ATOM 0 HD2 TYR A 20 6.492 -27.895 -22.899 1.00 31.24 H new ATOM 0 HE1 TYR A 20 7.495 -23.133 -23.618 1.00 20.12 H new ATOM 0 HE2 TYR A 20 5.084 -26.561 -24.404 1.00 64.25 H new ATOM 0 HH TYR A 20 4.709 -24.585 -25.317 1.00 73.54 H new ATOM 333 N VAL A 21 7.805 -30.046 -20.131 1.00 24.12 N ATOM 334 CA VAL A 21 8.256 -31.387 -19.779 1.00 64.35 C ATOM 335 C VAL A 21 9.279 -31.904 -20.785 1.00 72.42 C ATOM 336 O VAL A 21 9.213 -31.585 -21.972 1.00 14.53 O ATOM 337 CB VAL A 21 7.077 -32.375 -19.709 1.00 30.52 C ATOM 338 CG1 VAL A 21 6.093 -31.956 -18.627 1.00 60.33 C ATOM 339 CG2 VAL A 21 6.386 -32.477 -21.060 1.00 55.40 C ATOM 0 H VAL A 21 6.920 -30.018 -20.637 1.00 24.12 H new ATOM 0 HA VAL A 21 8.721 -31.317 -18.795 1.00 64.35 H new ATOM 0 HB VAL A 21 7.466 -33.360 -19.451 1.00 30.52 H new ATOM 0 HG11 VAL A 21 5.267 -32.666 -18.592 1.00 60.33 H new ATOM 0 HG12 VAL A 21 6.599 -31.940 -17.662 1.00 60.33 H new ATOM 0 HG13 VAL A 21 5.708 -30.961 -18.851 1.00 60.33 H new ATOM 0 HG21 VAL A 21 5.555 -33.180 -20.992 1.00 55.40 H new ATOM 0 HG22 VAL A 21 6.009 -31.496 -21.351 1.00 55.40 H new ATOM 0 HG23 VAL A 21 7.098 -32.828 -21.807 1.00 55.40 H new ATOM 349 N GLN A 22 10.223 -32.705 -20.302 1.00 70.51 N ATOM 350 CA GLN A 22 11.260 -33.267 -21.160 1.00 0.13 C ATOM 351 C GLN A 22 10.797 -34.577 -21.788 1.00 34.22 C ATOM 352 O GLN A 22 10.264 -35.452 -21.104 1.00 71.12 O ATOM 353 CB GLN A 22 12.544 -33.497 -20.360 1.00 15.20 C ATOM 354 CG GLN A 22 13.645 -34.174 -21.159 1.00 62.11 C ATOM 355 CD GLN A 22 15.015 -33.988 -20.538 1.00 45.10 C ATOM 356 OE1 GLN A 22 15.467 -34.813 -19.744 1.00 21.15 O ATOM 357 NE2 GLN A 22 15.686 -32.900 -20.898 1.00 11.42 N ATOM 0 H GLN A 22 10.291 -32.979 -19.322 1.00 70.51 H new ATOM 0 HA GLN A 22 11.461 -32.554 -21.959 1.00 0.13 H new ATOM 0 HB2 GLN A 22 12.910 -32.538 -19.993 1.00 15.20 H new ATOM 0 HB3 GLN A 22 12.314 -34.106 -19.486 1.00 15.20 H new ATOM 0 HG2 GLN A 22 13.428 -35.239 -21.239 1.00 62.11 H new ATOM 0 HG3 GLN A 22 13.652 -33.773 -22.173 1.00 62.11 H new ATOM 0 HE21 GLN A 22 15.274 -32.242 -21.559 1.00 11.42 H new ATOM 0 HE22 GLN A 22 16.614 -32.722 -20.513 1.00 11.42 H new ATOM 366 N THR A 23 11.002 -34.707 -23.095 1.00 5.31 N ATOM 367 CA THR A 23 10.605 -35.909 -23.816 1.00 33.22 C ATOM 368 C THR A 23 11.371 -37.129 -23.316 1.00 14.32 C ATOM 369 O THR A 23 12.602 -37.137 -23.298 1.00 55.11 O ATOM 370 CB THR A 23 10.836 -35.758 -25.331 1.00 55.12 C ATOM 371 OG1 THR A 23 11.045 -34.380 -25.660 1.00 21.03 O ATOM 372 CG2 THR A 23 9.649 -36.297 -26.116 1.00 12.32 C ATOM 0 H THR A 23 11.441 -33.993 -23.676 1.00 5.31 H new ATOM 0 HA THR A 23 9.540 -36.051 -23.631 1.00 33.22 H new ATOM 0 HB THR A 23 11.721 -36.334 -25.600 1.00 55.12 H new ATOM 0 HG1 THR A 23 11.193 -34.293 -26.625 1.00 21.03 H new ATOM 0 HG21 THR A 23 9.835 -36.180 -27.184 1.00 12.32 H new ATOM 0 HG22 THR A 23 9.510 -37.353 -25.886 1.00 12.32 H new ATOM 0 HG23 THR A 23 8.750 -35.745 -25.842 1.00 12.32 H new ATOM 380 N VAL A 24 10.635 -38.159 -22.910 1.00 54.24 N ATOM 381 CA VAL A 24 11.245 -39.385 -22.412 1.00 22.24 C ATOM 382 C VAL A 24 10.775 -40.597 -23.209 1.00 2.32 C ATOM 383 O VAL A 24 11.544 -41.526 -23.459 1.00 55.41 O ATOM 384 CB VAL A 24 10.922 -39.608 -20.922 1.00 51.42 C ATOM 385 CG1 VAL A 24 9.418 -39.615 -20.697 1.00 55.44 C ATOM 386 CG2 VAL A 24 11.549 -40.903 -20.429 1.00 11.10 C ATOM 0 H VAL A 24 9.615 -38.168 -22.916 1.00 54.24 H new ATOM 0 HA VAL A 24 12.323 -39.272 -22.530 1.00 22.24 H new ATOM 0 HB VAL A 24 11.347 -38.784 -20.349 1.00 51.42 H new ATOM 0 HG11 VAL A 24 9.209 -39.774 -19.639 1.00 55.44 H new ATOM 0 HG12 VAL A 24 8.999 -38.659 -21.010 1.00 55.44 H new ATOM 0 HG13 VAL A 24 8.967 -40.418 -21.280 1.00 55.44 H new ATOM 0 HG21 VAL A 24 11.311 -41.044 -19.375 1.00 11.10 H new ATOM 0 HG22 VAL A 24 11.156 -41.740 -21.005 1.00 11.10 H new ATOM 0 HG23 VAL A 24 12.631 -40.854 -20.553 1.00 11.10 H new ATOM 396 N LYS A 25 9.507 -40.581 -23.606 1.00 44.13 N ATOM 397 CA LYS A 25 8.933 -41.677 -24.377 1.00 41.05 C ATOM 398 C LYS A 25 9.231 -41.511 -25.864 1.00 53.42 C ATOM 399 O LYS A 25 8.941 -42.397 -26.668 1.00 54.23 O ATOM 400 CB LYS A 25 7.421 -41.748 -24.154 1.00 12.50 C ATOM 401 CG LYS A 25 6.833 -43.126 -24.402 1.00 0.03 C ATOM 402 CD LYS A 25 5.347 -43.164 -24.086 1.00 2.43 C ATOM 403 CE LYS A 25 5.097 -43.505 -22.625 1.00 14.22 C ATOM 404 NZ LYS A 25 5.371 -44.940 -22.335 1.00 42.52 N ATOM 0 H LYS A 25 8.857 -39.821 -23.406 1.00 44.13 H new ATOM 0 HA LYS A 25 9.389 -42.606 -24.035 1.00 41.05 H new ATOM 0 HB2 LYS A 25 7.199 -41.446 -23.130 1.00 12.50 H new ATOM 0 HB3 LYS A 25 6.931 -41.030 -24.811 1.00 12.50 H new ATOM 0 HG2 LYS A 25 6.992 -43.408 -25.443 1.00 0.03 H new ATOM 0 HG3 LYS A 25 7.355 -43.861 -23.789 1.00 0.03 H new ATOM 0 HD2 LYS A 25 4.900 -42.197 -24.317 1.00 2.43 H new ATOM 0 HD3 LYS A 25 4.857 -43.902 -24.722 1.00 2.43 H new ATOM 0 HE2 LYS A 25 5.728 -42.880 -21.993 1.00 14.22 H new ATOM 0 HE3 LYS A 25 4.063 -43.274 -22.370 1.00 14.22 H new ATOM 0 HZ1 LYS A 25 4.941 -45.198 -21.424 1.00 42.52 H new ATOM 0 HZ2 LYS A 25 4.965 -45.530 -23.089 1.00 42.52 H new ATOM 0 HZ3 LYS A 25 6.398 -45.095 -22.290 1.00 42.52 H new TER 418 LYS A 25