USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -107:sc= 0.0824 (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+ -169:sc= 0 (180deg=-0.0929) USER MOD Single : A 9 GLN : amide:sc= -0.323 K(o=-0.32,f=-2.2!) USER MOD Single : A 15 ASN : amide:sc= -0.284 K(o=-0.28,f=-1.2) USER MOD Single : A 18 GLN : amide:sc= -0.0801 X(o=-0.08,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.742 2.512 -0.273 1.00 64.12 N ATOM 2 CA ALA A 1 2.421 2.393 -1.558 1.00 3.24 C ATOM 3 C ALA A 1 1.687 1.425 -2.479 1.00 24.20 C ATOM 4 O ALA A 1 0.835 0.656 -2.035 1.00 0.32 O ATOM 5 CB ALA A 1 3.860 1.943 -1.354 1.00 44.22 C ATOM 0 H1 ALA A 1 1.267 3.435 -0.216 1.00 64.12 H new ATOM 0 H2 ALA A 1 1.036 1.753 -0.182 1.00 64.12 H new ATOM 0 H3 ALA A 1 2.438 2.432 0.496 1.00 64.12 H new ATOM 0 HA ALA A 1 2.423 3.374 -2.033 1.00 3.24 H new ATOM 0 HB1 ALA A 1 4.355 1.858 -2.321 1.00 44.22 H new ATOM 0 HB2 ALA A 1 4.386 2.674 -0.740 1.00 44.22 H new ATOM 0 HB3 ALA A 1 3.871 0.974 -0.855 1.00 44.22 H new ATOM 11 N MET A 2 2.024 1.468 -3.764 1.00 12.10 N ATOM 12 CA MET A 2 1.396 0.593 -4.748 1.00 2.33 C ATOM 13 C MET A 2 2.402 -0.409 -5.304 1.00 23.31 C ATOM 14 O MET A 2 3.353 -0.034 -5.990 1.00 71.13 O ATOM 15 CB MET A 2 0.798 1.419 -5.888 1.00 51.21 C ATOM 16 CG MET A 2 1.728 2.505 -6.405 1.00 71.31 C ATOM 17 SD MET A 2 1.031 3.410 -7.800 1.00 13.43 S ATOM 18 CE MET A 2 0.238 4.776 -6.954 1.00 45.32 C ATOM 0 H MET A 2 2.728 2.099 -4.148 1.00 12.10 H new ATOM 0 HA MET A 2 0.598 0.042 -4.251 1.00 2.33 H new ATOM 0 HB2 MET A 2 0.538 0.753 -6.711 1.00 51.21 H new ATOM 0 HB3 MET A 2 -0.129 1.879 -5.545 1.00 51.21 H new ATOM 0 HG2 MET A 2 1.949 3.203 -5.598 1.00 71.31 H new ATOM 0 HG3 MET A 2 2.674 2.055 -6.705 1.00 71.31 H new ATOM 0 HE1 MET A 2 -0.240 5.428 -7.685 1.00 45.32 H new ATOM 0 HE2 MET A 2 -0.514 4.390 -6.265 1.00 45.32 H new ATOM 0 HE3 MET A 2 0.985 5.342 -6.397 1.00 45.32 H new ATOM 28 N VAL A 3 2.187 -1.686 -5.003 1.00 70.00 N ATOM 29 CA VAL A 3 3.075 -2.743 -5.474 1.00 14.42 C ATOM 30 C VAL A 3 2.648 -3.248 -6.847 1.00 53.44 C ATOM 31 O VAL A 3 1.459 -3.429 -7.112 1.00 23.13 O ATOM 32 CB VAL A 3 3.107 -3.928 -4.491 1.00 1.24 C ATOM 33 CG1 VAL A 3 3.535 -3.462 -3.107 1.00 35.41 C ATOM 34 CG2 VAL A 3 1.750 -4.612 -4.436 1.00 55.13 C ATOM 0 H VAL A 3 1.406 -2.014 -4.435 1.00 70.00 H new ATOM 0 HA VAL A 3 4.073 -2.310 -5.543 1.00 14.42 H new ATOM 0 HB VAL A 3 3.839 -4.653 -4.847 1.00 1.24 H new ATOM 0 HG11 VAL A 3 3.552 -4.313 -2.426 1.00 35.41 H new ATOM 0 HG12 VAL A 3 4.531 -3.022 -3.163 1.00 35.41 H new ATOM 0 HG13 VAL A 3 2.829 -2.717 -2.740 1.00 35.41 H new ATOM 0 HG21 VAL A 3 1.791 -5.447 -3.736 1.00 55.13 H new ATOM 0 HG22 VAL A 3 0.996 -3.898 -4.105 1.00 55.13 H new ATOM 0 HG23 VAL A 3 1.489 -4.982 -5.427 1.00 55.13 H new ATOM 44 N SER A 4 3.626 -3.473 -7.719 1.00 75.30 N ATOM 45 CA SER A 4 3.351 -3.955 -9.068 1.00 2.41 C ATOM 46 C SER A 4 4.016 -5.307 -9.308 1.00 2.40 C ATOM 47 O SER A 4 4.693 -5.506 -10.316 1.00 71.50 O ATOM 48 CB SER A 4 3.842 -2.941 -10.103 1.00 71.15 C ATOM 49 OG SER A 4 5.042 -2.318 -9.679 1.00 33.13 O ATOM 0 H SER A 4 4.615 -3.329 -7.516 1.00 75.30 H new ATOM 0 HA SER A 4 2.273 -4.077 -9.172 1.00 2.41 H new ATOM 0 HB2 SER A 4 4.006 -3.442 -11.057 1.00 71.15 H new ATOM 0 HB3 SER A 4 3.075 -2.185 -10.268 1.00 71.15 H new ATOM 0 HG SER A 4 5.335 -1.676 -10.359 1.00 33.13 H new ATOM 55 N GLU A 5 3.818 -6.231 -8.373 1.00 74.05 N ATOM 56 CA GLU A 5 4.399 -7.564 -8.483 1.00 14.02 C ATOM 57 C GLU A 5 3.784 -8.331 -9.650 1.00 65.13 C ATOM 58 O GLU A 5 4.454 -9.134 -10.301 1.00 40.53 O ATOM 59 CB GLU A 5 4.193 -8.343 -7.182 1.00 15.31 C ATOM 60 CG GLU A 5 2.731 -8.580 -6.840 1.00 23.52 C ATOM 61 CD GLU A 5 2.540 -9.102 -5.429 1.00 12.32 C ATOM 62 OE1 GLU A 5 1.425 -9.571 -5.117 1.00 23.14 O ATOM 63 OE2 GLU A 5 3.503 -9.040 -4.637 1.00 64.11 O ATOM 0 H GLU A 5 3.261 -6.081 -7.532 1.00 74.05 H new ATOM 0 HA GLU A 5 5.468 -7.453 -8.667 1.00 14.02 H new ATOM 0 HB2 GLU A 5 4.700 -9.305 -7.260 1.00 15.31 H new ATOM 0 HB3 GLU A 5 4.665 -7.799 -6.364 1.00 15.31 H new ATOM 0 HG2 GLU A 5 2.179 -7.648 -6.957 1.00 23.52 H new ATOM 0 HG3 GLU A 5 2.307 -9.292 -7.548 1.00 23.52 H new ATOM 70 N PHE A 6 2.506 -8.079 -9.909 1.00 53.31 N ATOM 71 CA PHE A 6 1.800 -8.746 -10.997 1.00 14.03 C ATOM 72 C PHE A 6 1.994 -7.996 -12.312 1.00 35.54 C ATOM 73 O PHE A 6 1.999 -8.597 -13.387 1.00 24.21 O ATOM 74 CB PHE A 6 0.308 -8.855 -10.674 1.00 10.33 C ATOM 75 CG PHE A 6 -0.388 -7.526 -10.602 1.00 53.20 C ATOM 76 CD1 PHE A 6 -0.545 -6.876 -9.389 1.00 12.43 C ATOM 77 CD2 PHE A 6 -0.886 -6.927 -11.748 1.00 74.10 C ATOM 78 CE1 PHE A 6 -1.185 -5.652 -9.319 1.00 71.32 C ATOM 79 CE2 PHE A 6 -1.527 -5.704 -11.685 1.00 3.02 C ATOM 80 CZ PHE A 6 -1.677 -5.066 -10.469 1.00 34.42 C ATOM 0 H PHE A 6 1.937 -7.418 -9.380 1.00 53.31 H new ATOM 0 HA PHE A 6 2.215 -9.748 -11.106 1.00 14.03 H new ATOM 0 HB2 PHE A 6 -0.176 -9.469 -11.433 1.00 10.33 H new ATOM 0 HB3 PHE A 6 0.187 -9.372 -9.722 1.00 10.33 H new ATOM 0 HD1 PHE A 6 -0.163 -7.331 -8.487 1.00 12.43 H new ATOM 0 HD2 PHE A 6 -0.772 -7.421 -12.701 1.00 74.10 H new ATOM 0 HE1 PHE A 6 -1.300 -5.155 -8.367 1.00 71.32 H new ATOM 0 HE2 PHE A 6 -1.910 -5.248 -12.586 1.00 3.02 H new ATOM 0 HZ PHE A 6 -2.178 -4.111 -10.418 1.00 34.42 H new ATOM 90 N LEU A 7 2.151 -6.681 -12.218 1.00 2.22 N ATOM 91 CA LEU A 7 2.345 -5.847 -13.399 1.00 70.33 C ATOM 92 C LEU A 7 3.791 -5.913 -13.881 1.00 74.42 C ATOM 93 O LEU A 7 4.073 -5.708 -15.062 1.00 22.11 O ATOM 94 CB LEU A 7 1.963 -4.398 -13.093 1.00 61.04 C ATOM 95 CG LEU A 7 1.816 -3.473 -14.302 1.00 71.33 C ATOM 96 CD1 LEU A 7 3.180 -3.012 -14.791 1.00 2.13 C ATOM 97 CD2 LEU A 7 1.056 -4.173 -15.420 1.00 31.04 C ATOM 0 H LEU A 7 2.148 -6.169 -11.336 1.00 2.22 H new ATOM 0 HA LEU A 7 1.700 -6.227 -14.191 1.00 70.33 H new ATOM 0 HB2 LEU A 7 1.021 -4.400 -12.545 1.00 61.04 H new ATOM 0 HB3 LEU A 7 2.717 -3.977 -12.428 1.00 61.04 H new ATOM 0 HG LEU A 7 1.247 -2.595 -13.996 1.00 71.33 H new ATOM 0 HD11 LEU A 7 3.055 -2.355 -15.652 1.00 2.13 H new ATOM 0 HD12 LEU A 7 3.689 -2.472 -13.993 1.00 2.13 H new ATOM 0 HD13 LEU A 7 3.775 -3.878 -15.080 1.00 2.13 H new ATOM 0 HD21 LEU A 7 0.961 -3.500 -16.272 1.00 31.04 H new ATOM 0 HD22 LEU A 7 1.598 -5.068 -15.724 1.00 31.04 H new ATOM 0 HD23 LEU A 7 0.064 -4.453 -15.066 1.00 31.04 H new ATOM 109 N LYS A 8 4.703 -6.203 -12.960 1.00 62.41 N ATOM 110 CA LYS A 8 6.120 -6.301 -13.290 1.00 41.31 C ATOM 111 C LYS A 8 6.404 -7.558 -14.106 1.00 54.33 C ATOM 112 O LYS A 8 7.532 -7.783 -14.542 1.00 61.42 O ATOM 113 CB LYS A 8 6.963 -6.308 -12.013 1.00 30.32 C ATOM 114 CG LYS A 8 8.459 -6.255 -12.271 1.00 12.42 C ATOM 115 CD LYS A 8 8.829 -5.081 -13.163 1.00 20.43 C ATOM 116 CE LYS A 8 10.337 -4.922 -13.277 1.00 24.22 C ATOM 117 NZ LYS A 8 10.940 -4.422 -12.010 1.00 53.32 N ATOM 0 H LYS A 8 4.486 -6.374 -11.978 1.00 62.41 H new ATOM 0 HA LYS A 8 6.388 -5.432 -13.890 1.00 41.31 H new ATOM 0 HB2 LYS A 8 6.679 -5.456 -11.396 1.00 30.32 H new ATOM 0 HB3 LYS A 8 6.733 -7.207 -11.441 1.00 30.32 H new ATOM 0 HG2 LYS A 8 8.990 -6.174 -11.323 1.00 12.42 H new ATOM 0 HG3 LYS A 8 8.782 -7.185 -12.739 1.00 12.42 H new ATOM 0 HD2 LYS A 8 8.401 -5.227 -14.155 1.00 20.43 H new ATOM 0 HD3 LYS A 8 8.395 -4.166 -12.761 1.00 20.43 H new ATOM 0 HE2 LYS A 8 10.784 -5.881 -13.538 1.00 24.22 H new ATOM 0 HE3 LYS A 8 10.569 -4.231 -14.087 1.00 24.22 H new ATOM 0 HZ1 LYS A 8 11.929 -4.151 -12.180 1.00 53.32 H new ATOM 0 HZ2 LYS A 8 10.407 -3.595 -11.675 1.00 53.32 H new ATOM 0 HZ3 LYS A 8 10.905 -5.171 -11.290 1.00 53.32 H new ATOM 131 N GLN A 9 5.372 -8.371 -14.310 1.00 2.14 N ATOM 132 CA GLN A 9 5.512 -9.604 -15.075 1.00 32.45 C ATOM 133 C GLN A 9 4.378 -9.750 -16.085 1.00 4.14 C ATOM 134 O GLN A 9 4.560 -10.324 -17.158 1.00 22.03 O ATOM 135 CB GLN A 9 5.532 -10.812 -14.136 1.00 3.03 C ATOM 136 CG GLN A 9 4.158 -11.200 -13.614 1.00 23.31 C ATOM 137 CD GLN A 9 4.214 -11.828 -12.235 1.00 14.30 C ATOM 138 OE1 GLN A 9 5.092 -11.512 -11.432 1.00 31.34 O ATOM 139 NE2 GLN A 9 3.273 -12.722 -11.953 1.00 2.31 N ATOM 0 H GLN A 9 4.431 -8.198 -13.956 1.00 2.14 H new ATOM 0 HA GLN A 9 6.455 -9.559 -15.619 1.00 32.45 H new ATOM 0 HB2 GLN A 9 5.965 -11.663 -14.662 1.00 3.03 H new ATOM 0 HB3 GLN A 9 6.184 -10.594 -13.290 1.00 3.03 H new ATOM 0 HG2 GLN A 9 3.523 -10.315 -13.580 1.00 23.31 H new ATOM 0 HG3 GLN A 9 3.694 -11.899 -14.309 1.00 23.31 H new ATOM 0 HE21 GLN A 9 2.564 -12.954 -12.649 1.00 2.31 H new ATOM 0 HE22 GLN A 9 3.259 -13.177 -11.040 1.00 2.31 H new ATOM 148 N ALA A 10 3.208 -9.226 -15.733 1.00 65.32 N ATOM 149 CA ALA A 10 2.046 -9.296 -16.610 1.00 30.52 C ATOM 150 C ALA A 10 2.418 -8.940 -18.045 1.00 2.21 C ATOM 151 O ALA A 10 1.885 -9.513 -18.995 1.00 14.51 O ATOM 152 CB ALA A 10 0.946 -8.375 -16.103 1.00 45.10 C ATOM 0 H ALA A 10 3.040 -8.749 -14.847 1.00 65.32 H new ATOM 0 HA ALA A 10 1.678 -10.322 -16.603 1.00 30.52 H new ATOM 0 HB1 ALA A 10 0.084 -8.437 -16.768 1.00 45.10 H new ATOM 0 HB2 ALA A 10 0.652 -8.678 -15.098 1.00 45.10 H new ATOM 0 HB3 ALA A 10 1.313 -7.349 -16.080 1.00 45.10 H new ATOM 158 N TRP A 11 3.335 -7.991 -18.195 1.00 2.04 N ATOM 159 CA TRP A 11 3.778 -7.558 -19.515 1.00 51.31 C ATOM 160 C TRP A 11 5.073 -8.258 -19.912 1.00 53.11 C ATOM 161 O TRP A 11 5.363 -8.421 -21.097 1.00 64.23 O ATOM 162 CB TRP A 11 3.976 -6.041 -19.537 1.00 22.21 C ATOM 163 CG TRP A 11 2.708 -5.273 -19.319 1.00 71.00 C ATOM 164 CD1 TRP A 11 2.500 -4.275 -18.410 1.00 41.24 C ATOM 165 CD2 TRP A 11 1.472 -5.442 -20.022 1.00 21.21 C ATOM 166 NE1 TRP A 11 1.209 -3.813 -18.506 1.00 64.21 N ATOM 167 CE2 TRP A 11 0.558 -4.512 -19.488 1.00 24.41 C ATOM 168 CE3 TRP A 11 1.049 -6.287 -21.052 1.00 11.24 C ATOM 169 CZ2 TRP A 11 -0.751 -4.407 -19.949 1.00 40.22 C ATOM 170 CZ3 TRP A 11 -0.251 -6.181 -21.508 1.00 51.01 C ATOM 171 CH2 TRP A 11 -1.138 -5.246 -20.958 1.00 34.40 C ATOM 0 H TRP A 11 3.786 -7.507 -17.419 1.00 2.04 H new ATOM 0 HA TRP A 11 3.006 -7.827 -20.236 1.00 51.31 H new ATOM 0 HB2 TRP A 11 4.696 -5.765 -18.767 1.00 22.21 H new ATOM 0 HB3 TRP A 11 4.407 -5.752 -20.496 1.00 22.21 H new ATOM 0 HD1 TRP A 11 3.241 -3.903 -17.718 1.00 41.24 H new ATOM 0 HE1 TRP A 11 0.802 -3.070 -17.938 1.00 64.21 H new ATOM 0 HE3 TRP A 11 1.726 -7.010 -21.483 1.00 11.24 H new ATOM 0 HZ2 TRP A 11 -1.437 -3.689 -19.525 1.00 40.22 H new ATOM 0 HZ3 TRP A 11 -0.589 -6.830 -22.302 1.00 51.01 H new ATOM 0 HH2 TRP A 11 -2.147 -5.186 -21.338 1.00 34.40 H new ATOM 182 N PHE A 12 5.847 -8.670 -18.914 1.00 64.22 N ATOM 183 CA PHE A 12 7.112 -9.353 -19.160 1.00 44.21 C ATOM 184 C PHE A 12 7.044 -10.807 -18.703 1.00 12.25 C ATOM 185 O PHE A 12 6.996 -11.090 -17.505 1.00 70.01 O ATOM 186 CB PHE A 12 8.254 -8.633 -18.439 1.00 15.43 C ATOM 187 CG PHE A 12 7.999 -7.168 -18.227 1.00 13.43 C ATOM 188 CD1 PHE A 12 7.152 -6.737 -17.218 1.00 4.02 C ATOM 189 CD2 PHE A 12 8.605 -6.221 -19.037 1.00 22.21 C ATOM 190 CE1 PHE A 12 6.916 -5.390 -17.020 1.00 0.42 C ATOM 191 CE2 PHE A 12 8.373 -4.873 -18.843 1.00 50.44 C ATOM 192 CZ PHE A 12 7.526 -4.456 -17.834 1.00 64.34 C ATOM 0 H PHE A 12 5.621 -8.543 -17.928 1.00 64.22 H new ATOM 0 HA PHE A 12 7.301 -9.337 -20.233 1.00 44.21 H new ATOM 0 HB2 PHE A 12 8.420 -9.108 -17.472 1.00 15.43 H new ATOM 0 HB3 PHE A 12 9.171 -8.754 -19.016 1.00 15.43 H new ATOM 0 HD1 PHE A 12 6.671 -7.463 -16.579 1.00 4.02 H new ATOM 0 HD2 PHE A 12 9.266 -6.540 -19.829 1.00 22.21 H new ATOM 0 HE1 PHE A 12 6.255 -5.068 -16.229 1.00 0.42 H new ATOM 0 HE2 PHE A 12 8.854 -4.145 -19.480 1.00 50.44 H new ATOM 0 HZ PHE A 12 7.342 -3.403 -17.682 1.00 64.34 H new ATOM 202 N ILE A 13 7.039 -11.724 -19.664 1.00 51.31 N ATOM 203 CA ILE A 13 6.977 -13.148 -19.361 1.00 13.04 C ATOM 204 C ILE A 13 8.012 -13.927 -20.164 1.00 64.11 C ATOM 205 O ILE A 13 8.042 -13.854 -21.392 1.00 72.41 O ATOM 206 CB ILE A 13 5.578 -13.725 -19.651 1.00 4.24 C ATOM 207 CG1 ILE A 13 4.750 -12.728 -20.464 1.00 63.23 C ATOM 208 CG2 ILE A 13 4.869 -14.074 -18.351 1.00 25.14 C ATOM 209 CD1 ILE A 13 3.374 -13.241 -20.828 1.00 4.30 C ATOM 0 H ILE A 13 7.077 -11.506 -20.660 1.00 51.31 H new ATOM 0 HA ILE A 13 7.192 -13.254 -18.298 1.00 13.04 H new ATOM 0 HB ILE A 13 5.692 -14.637 -20.236 1.00 4.24 H new ATOM 0 HG12 ILE A 13 4.646 -11.805 -19.894 1.00 63.23 H new ATOM 0 HG13 ILE A 13 5.290 -12.479 -21.378 1.00 63.23 H new ATOM 0 HG21 ILE A 13 3.882 -14.480 -18.573 1.00 25.14 H new ATOM 0 HG22 ILE A 13 5.453 -14.816 -17.806 1.00 25.14 H new ATOM 0 HG23 ILE A 13 4.763 -13.176 -17.742 1.00 25.14 H new ATOM 0 HD11 ILE A 13 2.843 -12.482 -21.403 1.00 4.30 H new ATOM 0 HD12 ILE A 13 3.470 -14.148 -21.425 1.00 4.30 H new ATOM 0 HD13 ILE A 13 2.816 -13.463 -19.918 1.00 4.30 H new ATOM 221 N GLU A 14 8.859 -14.673 -19.462 1.00 23.31 N ATOM 222 CA GLU A 14 9.896 -15.467 -20.111 1.00 21.11 C ATOM 223 C GLU A 14 9.290 -16.665 -20.836 1.00 60.03 C ATOM 224 O GLU A 14 8.162 -17.068 -20.556 1.00 22.33 O ATOM 225 CB GLU A 14 10.922 -15.946 -19.082 1.00 2.23 C ATOM 226 CG GLU A 14 11.863 -14.852 -18.606 1.00 11.32 C ATOM 227 CD GLU A 14 12.807 -15.326 -17.518 1.00 34.22 C ATOM 228 OE1 GLU A 14 12.375 -15.395 -16.348 1.00 21.42 O ATOM 229 OE2 GLU A 14 13.976 -15.628 -17.836 1.00 12.22 O ATOM 0 H GLU A 14 8.848 -14.744 -18.445 1.00 23.31 H new ATOM 0 HA GLU A 14 10.396 -14.835 -20.845 1.00 21.11 H new ATOM 0 HB2 GLU A 14 10.396 -16.360 -18.222 1.00 2.23 H new ATOM 0 HB3 GLU A 14 11.509 -16.755 -19.516 1.00 2.23 H new ATOM 0 HG2 GLU A 14 12.445 -14.485 -19.452 1.00 11.32 H new ATOM 0 HG3 GLU A 14 11.278 -14.012 -18.233 1.00 11.32 H new ATOM 236 N ASN A 15 10.048 -17.229 -21.771 1.00 41.33 N ATOM 237 CA ASN A 15 9.586 -18.380 -22.538 1.00 41.35 C ATOM 238 C ASN A 15 10.115 -19.680 -21.941 1.00 5.22 C ATOM 239 O ASN A 15 9.420 -20.695 -21.925 1.00 0.23 O ATOM 240 CB ASN A 15 10.030 -18.258 -23.998 1.00 4.05 C ATOM 241 CG ASN A 15 11.523 -18.469 -24.167 1.00 14.00 C ATOM 242 OD1 ASN A 15 12.329 -17.631 -23.763 1.00 41.14 O ATOM 243 ND2 ASN A 15 11.897 -19.593 -24.767 1.00 34.10 N ATOM 0 H ASN A 15 10.985 -16.908 -22.016 1.00 41.33 H new ATOM 0 HA ASN A 15 8.497 -18.399 -22.497 1.00 41.35 H new ATOM 0 HB2 ASN A 15 9.492 -18.989 -24.601 1.00 4.05 H new ATOM 0 HB3 ASN A 15 9.760 -17.272 -24.376 1.00 4.05 H new ATOM 0 HD21 ASN A 15 12.888 -19.790 -24.909 1.00 34.10 H new ATOM 0 HD22 ASN A 15 11.194 -20.259 -25.086 1.00 34.10 H new ATOM 250 N GLU A 16 11.350 -19.640 -21.450 1.00 43.41 N ATOM 251 CA GLU A 16 11.972 -20.815 -20.852 1.00 4.14 C ATOM 252 C GLU A 16 11.118 -21.362 -19.712 1.00 11.44 C ATOM 253 O GLU A 16 11.031 -22.573 -19.514 1.00 22.01 O ATOM 254 CB GLU A 16 13.371 -20.472 -20.336 1.00 5.12 C ATOM 255 CG GLU A 16 13.375 -19.422 -19.238 1.00 12.15 C ATOM 256 CD GLU A 16 14.757 -18.854 -18.978 1.00 14.05 C ATOM 257 OE1 GLU A 16 15.144 -17.894 -19.677 1.00 30.25 O ATOM 258 OE2 GLU A 16 15.450 -19.369 -18.076 1.00 43.10 O ATOM 0 H GLU A 16 11.939 -18.807 -21.455 1.00 43.41 H new ATOM 0 HA GLU A 16 12.054 -21.582 -21.622 1.00 4.14 H new ATOM 0 HB2 GLU A 16 13.843 -21.380 -19.960 1.00 5.12 H new ATOM 0 HB3 GLU A 16 13.979 -20.117 -21.168 1.00 5.12 H new ATOM 0 HG2 GLU A 16 12.699 -18.612 -19.513 1.00 12.15 H new ATOM 0 HG3 GLU A 16 12.988 -19.862 -18.319 1.00 12.15 H new ATOM 265 N GLU A 17 10.490 -20.459 -18.965 1.00 53.30 N ATOM 266 CA GLU A 17 9.644 -20.851 -17.844 1.00 55.30 C ATOM 267 C GLU A 17 8.175 -20.885 -18.257 1.00 71.41 C ATOM 268 O GLU A 17 7.291 -20.551 -17.469 1.00 74.42 O ATOM 269 CB GLU A 17 9.832 -19.885 -16.672 1.00 23.51 C ATOM 270 CG GLU A 17 9.374 -20.451 -15.338 1.00 51.21 C ATOM 271 CD GLU A 17 10.468 -21.219 -14.623 1.00 63.10 C ATOM 272 OE1 GLU A 17 11.553 -21.397 -15.217 1.00 13.42 O ATOM 273 OE2 GLU A 17 10.241 -21.643 -13.471 1.00 12.02 O ATOM 0 H GLU A 17 10.551 -19.452 -19.116 1.00 53.30 H new ATOM 0 HA GLU A 17 9.940 -21.853 -17.532 1.00 55.30 H new ATOM 0 HB2 GLU A 17 10.886 -19.615 -16.600 1.00 23.51 H new ATOM 0 HB3 GLU A 17 9.281 -18.967 -16.876 1.00 23.51 H new ATOM 0 HG2 GLU A 17 9.031 -19.636 -14.700 1.00 51.21 H new ATOM 0 HG3 GLU A 17 8.520 -21.109 -15.501 1.00 51.21 H new ATOM 280 N GLN A 18 7.925 -21.291 -19.498 1.00 33.43 N ATOM 281 CA GLN A 18 6.564 -21.369 -20.016 1.00 10.51 C ATOM 282 C GLN A 18 5.983 -22.764 -19.814 1.00 72.00 C ATOM 283 O GLN A 18 6.720 -23.742 -19.694 1.00 3.33 O ATOM 284 CB GLN A 18 6.540 -21.003 -21.501 1.00 71.01 C ATOM 285 CG GLN A 18 5.138 -20.835 -22.064 1.00 34.14 C ATOM 286 CD GLN A 18 5.131 -20.174 -23.428 1.00 23.02 C ATOM 287 OE1 GLN A 18 4.651 -20.747 -24.406 1.00 61.30 O ATOM 288 NE2 GLN A 18 5.666 -18.961 -23.500 1.00 40.34 N ATOM 0 H GLN A 18 8.646 -21.571 -20.163 1.00 33.43 H new ATOM 0 HA GLN A 18 5.950 -20.657 -19.463 1.00 10.51 H new ATOM 0 HB2 GLN A 18 7.095 -20.076 -21.647 1.00 71.01 H new ATOM 0 HB3 GLN A 18 7.059 -21.777 -22.066 1.00 71.01 H new ATOM 0 HG2 GLN A 18 4.660 -21.812 -22.136 1.00 34.14 H new ATOM 0 HG3 GLN A 18 4.542 -20.239 -21.373 1.00 34.14 H new ATOM 0 HE21 GLN A 18 6.053 -18.524 -22.664 1.00 40.34 H new ATOM 0 HE22 GLN A 18 5.690 -18.466 -24.392 1.00 40.34 H new ATOM 297 N GLU A 19 4.657 -22.848 -19.778 1.00 14.03 N ATOM 298 CA GLU A 19 3.978 -24.125 -19.589 1.00 15.50 C ATOM 299 C GLU A 19 4.336 -25.102 -20.705 1.00 52.41 C ATOM 300 O GLU A 19 4.029 -24.865 -21.874 1.00 33.52 O ATOM 301 CB GLU A 19 2.462 -23.919 -19.543 1.00 31.32 C ATOM 302 CG GLU A 19 1.978 -23.241 -18.272 1.00 31.50 C ATOM 303 CD GLU A 19 0.578 -22.676 -18.409 1.00 74.23 C ATOM 304 OE1 GLU A 19 -0.042 -22.880 -19.475 1.00 1.15 O ATOM 305 OE2 GLU A 19 0.101 -22.030 -17.453 1.00 24.33 O ATOM 0 H GLU A 19 4.032 -22.048 -19.877 1.00 14.03 H new ATOM 0 HA GLU A 19 4.309 -24.547 -18.640 1.00 15.50 H new ATOM 0 HB2 GLU A 19 2.159 -23.320 -20.402 1.00 31.32 H new ATOM 0 HB3 GLU A 19 1.969 -24.887 -19.639 1.00 31.32 H new ATOM 0 HG2 GLU A 19 1.997 -23.959 -17.452 1.00 31.50 H new ATOM 0 HG3 GLU A 19 2.666 -22.437 -18.009 1.00 31.50 H new ATOM 312 N TYR A 20 4.987 -26.199 -20.336 1.00 44.41 N ATOM 313 CA TYR A 20 5.391 -27.211 -21.305 1.00 54.54 C ATOM 314 C TYR A 20 5.600 -28.561 -20.628 1.00 24.24 C ATOM 315 O TYR A 20 6.128 -28.637 -19.518 1.00 65.01 O ATOM 316 CB TYR A 20 6.674 -26.781 -22.019 1.00 14.31 C ATOM 317 CG TYR A 20 6.432 -25.876 -23.206 1.00 61.01 C ATOM 318 CD1 TYR A 20 5.868 -26.369 -24.376 1.00 54.23 C ATOM 319 CD2 TYR A 20 6.769 -24.529 -23.158 1.00 63.12 C ATOM 320 CE1 TYR A 20 5.646 -25.546 -25.464 1.00 32.32 C ATOM 321 CE2 TYR A 20 6.550 -23.699 -24.240 1.00 53.13 C ATOM 322 CZ TYR A 20 5.988 -24.212 -25.391 1.00 30.12 C ATOM 323 OH TYR A 20 5.769 -23.389 -26.471 1.00 50.33 O ATOM 0 H TYR A 20 5.246 -26.411 -19.372 1.00 44.41 H new ATOM 0 HA TYR A 20 4.592 -27.313 -22.039 1.00 54.54 H new ATOM 0 HB2 TYR A 20 7.321 -26.268 -21.308 1.00 14.31 H new ATOM 0 HB3 TYR A 20 7.209 -27.670 -22.353 1.00 14.31 H new ATOM 0 HD1 TYR A 20 5.598 -27.413 -24.436 1.00 54.23 H new ATOM 0 HD2 TYR A 20 7.210 -24.124 -22.259 1.00 63.12 H new ATOM 0 HE1 TYR A 20 5.207 -25.945 -26.366 1.00 32.32 H new ATOM 0 HE2 TYR A 20 6.817 -22.654 -24.185 1.00 53.13 H new ATOM 0 HH TYR A 20 6.064 -22.480 -26.255 1.00 50.33 H new ATOM 333 N VAL A 21 5.183 -29.627 -21.304 1.00 51.51 N ATOM 334 CA VAL A 21 5.326 -30.976 -20.770 1.00 13.41 C ATOM 335 C VAL A 21 6.749 -31.491 -20.952 1.00 73.24 C ATOM 336 O VAL A 21 7.400 -31.201 -21.956 1.00 32.43 O ATOM 337 CB VAL A 21 4.346 -31.954 -21.446 1.00 4.40 C ATOM 338 CG1 VAL A 21 2.911 -31.613 -21.077 1.00 12.34 C ATOM 339 CG2 VAL A 21 4.535 -31.938 -22.955 1.00 43.23 C ATOM 0 H VAL A 21 4.743 -29.582 -22.223 1.00 51.51 H new ATOM 0 HA VAL A 21 5.096 -30.922 -19.706 1.00 13.41 H new ATOM 0 HB VAL A 21 4.558 -32.961 -21.086 1.00 4.40 H new ATOM 0 HG11 VAL A 21 2.234 -32.315 -21.564 1.00 12.34 H new ATOM 0 HG12 VAL A 21 2.788 -31.680 -19.996 1.00 12.34 H new ATOM 0 HG13 VAL A 21 2.682 -30.599 -21.406 1.00 12.34 H new ATOM 0 HG21 VAL A 21 3.835 -32.634 -23.417 1.00 43.23 H new ATOM 0 HG22 VAL A 21 4.350 -30.933 -23.334 1.00 43.23 H new ATOM 0 HG23 VAL A 21 5.555 -32.235 -23.197 1.00 43.23 H new ATOM 349 N GLN A 22 7.225 -32.257 -19.976 1.00 34.01 N ATOM 350 CA GLN A 22 8.571 -32.813 -20.029 1.00 65.03 C ATOM 351 C GLN A 22 8.569 -34.181 -20.703 1.00 63.21 C ATOM 352 O GLN A 22 7.956 -35.128 -20.209 1.00 53.02 O ATOM 353 CB GLN A 22 9.155 -32.926 -18.620 1.00 64.30 C ATOM 354 CG GLN A 22 10.672 -33.029 -18.596 1.00 71.43 C ATOM 355 CD GLN A 22 11.213 -33.360 -17.219 1.00 71.54 C ATOM 356 OE1 GLN A 22 10.601 -33.030 -16.203 1.00 74.33 O ATOM 357 NE2 GLN A 22 12.367 -34.017 -17.178 1.00 54.44 N ATOM 0 H GLN A 22 6.698 -32.507 -19.139 1.00 34.01 H new ATOM 0 HA GLN A 22 9.192 -32.139 -20.619 1.00 65.03 H new ATOM 0 HB2 GLN A 22 8.849 -32.057 -18.038 1.00 64.30 H new ATOM 0 HB3 GLN A 22 8.732 -33.803 -18.130 1.00 64.30 H new ATOM 0 HG2 GLN A 22 10.991 -33.796 -19.302 1.00 71.43 H new ATOM 0 HG3 GLN A 22 11.102 -32.086 -18.934 1.00 71.43 H new ATOM 0 HE21 GLN A 22 12.840 -34.271 -18.045 1.00 54.44 H new ATOM 0 HE22 GLN A 22 12.780 -34.268 -16.279 1.00 54.44 H new ATOM 366 N THR A 23 9.260 -34.279 -21.835 1.00 75.21 N ATOM 367 CA THR A 23 9.336 -35.531 -22.578 1.00 0.22 C ATOM 368 C THR A 23 10.379 -36.465 -21.975 1.00 45.34 C ATOM 369 O THR A 23 11.374 -36.016 -21.405 1.00 52.41 O ATOM 370 CB THR A 23 9.678 -35.285 -24.059 1.00 50.14 C ATOM 371 OG1 THR A 23 9.591 -36.512 -24.793 1.00 15.24 O ATOM 372 CG2 THR A 23 11.075 -34.701 -24.203 1.00 25.24 C ATOM 0 H THR A 23 9.775 -33.506 -22.257 1.00 75.21 H new ATOM 0 HA THR A 23 8.353 -35.998 -22.513 1.00 0.22 H new ATOM 0 HB THR A 23 8.959 -34.570 -24.460 1.00 50.14 H new ATOM 0 HG1 THR A 23 9.808 -36.346 -25.734 1.00 15.24 H new ATOM 0 HG21 THR A 23 11.293 -34.536 -25.258 1.00 25.24 H new ATOM 0 HG22 THR A 23 11.130 -33.753 -23.669 1.00 25.24 H new ATOM 0 HG23 THR A 23 11.804 -35.395 -23.786 1.00 25.24 H new ATOM 380 N VAL A 24 10.147 -37.767 -22.106 1.00 63.01 N ATOM 381 CA VAL A 24 11.069 -38.765 -21.576 1.00 53.20 C ATOM 382 C VAL A 24 11.475 -39.765 -22.653 1.00 14.04 C ATOM 383 O VAL A 24 10.635 -40.258 -23.406 1.00 61.22 O ATOM 384 CB VAL A 24 10.449 -39.527 -20.390 1.00 32.30 C ATOM 385 CG1 VAL A 24 11.450 -40.513 -19.807 1.00 74.41 C ATOM 386 CG2 VAL A 24 9.965 -38.554 -19.326 1.00 2.14 C ATOM 0 H VAL A 24 9.329 -38.156 -22.575 1.00 63.01 H new ATOM 0 HA VAL A 24 11.953 -38.229 -21.231 1.00 53.20 H new ATOM 0 HB VAL A 24 9.589 -40.090 -20.752 1.00 32.30 H new ATOM 0 HG11 VAL A 24 10.994 -41.042 -18.970 1.00 74.41 H new ATOM 0 HG12 VAL A 24 11.743 -41.230 -20.574 1.00 74.41 H new ATOM 0 HG13 VAL A 24 12.331 -39.974 -19.459 1.00 74.41 H new ATOM 0 HG21 VAL A 24 9.530 -39.110 -18.496 1.00 2.14 H new ATOM 0 HG22 VAL A 24 10.806 -37.962 -18.965 1.00 2.14 H new ATOM 0 HG23 VAL A 24 9.212 -37.892 -19.754 1.00 2.14 H new ATOM 396 N LYS A 25 12.768 -40.061 -22.720 1.00 21.44 N ATOM 397 CA LYS A 25 13.288 -41.005 -23.703 1.00 14.43 C ATOM 398 C LYS A 25 13.751 -42.292 -23.029 1.00 71.42 C ATOM 399 O LYS A 25 14.193 -42.279 -21.880 1.00 34.20 O ATOM 400 CB LYS A 25 14.447 -40.377 -24.479 1.00 43.21 C ATOM 401 CG LYS A 25 14.935 -41.228 -25.638 1.00 72.44 C ATOM 402 CD LYS A 25 16.013 -40.517 -26.439 1.00 13.44 C ATOM 403 CE LYS A 25 16.660 -41.447 -27.453 1.00 23.25 C ATOM 404 NZ LYS A 25 17.881 -40.845 -28.058 1.00 34.34 N ATOM 0 H LYS A 25 13.476 -39.661 -22.105 1.00 21.44 H new ATOM 0 HA LYS A 25 12.484 -41.249 -24.397 1.00 14.43 H new ATOM 0 HB2 LYS A 25 14.134 -39.405 -24.860 1.00 43.21 H new ATOM 0 HB3 LYS A 25 15.277 -40.199 -23.795 1.00 43.21 H new ATOM 0 HG2 LYS A 25 15.326 -42.172 -25.258 1.00 72.44 H new ATOM 0 HG3 LYS A 25 14.096 -41.470 -26.291 1.00 72.44 H new ATOM 0 HD2 LYS A 25 15.579 -39.660 -26.955 1.00 13.44 H new ATOM 0 HD3 LYS A 25 16.774 -40.129 -25.762 1.00 13.44 H new ATOM 0 HE2 LYS A 25 16.921 -42.388 -26.968 1.00 23.25 H new ATOM 0 HE3 LYS A 25 15.943 -41.682 -28.240 1.00 23.25 H new ATOM 0 HZ1 LYS A 25 18.293 -41.510 -28.744 1.00 34.34 H new ATOM 0 HZ2 LYS A 25 17.628 -39.960 -28.543 1.00 34.34 H new ATOM 0 HZ3 LYS A 25 18.576 -40.644 -27.311 1.00 34.34 H new TER 418 LYS A 25