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 Single : A 1 ALA N :NH3+ -113:sc= 0.0909 (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+ 161:sc= -0.0585 (180deg=-0.383) USER MOD Single : A 9 GLN : amide:sc= -0.371 K(o=-0.37,f=-2.3!) USER MOD Single : A 15 ASN : amide:sc= -0.0149 X(o=-0.015,f=-0.21) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.0585 F(o=-0.59,f=-0.059) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 23 THR OG1 : rot 48:sc= 0.226 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.398 6.713 -4.918 1.00 21.20 N ATOM 2 CA ALA A 1 0.548 6.353 -6.322 1.00 65.33 C ATOM 3 C ALA A 1 0.167 4.895 -6.559 1.00 44.33 C ATOM 4 O ALA A 1 -0.114 4.157 -5.616 1.00 71.42 O ATOM 5 CB ALA A 1 1.976 6.609 -6.783 1.00 31.42 C ATOM 0 H1 ALA A 1 -0.374 7.403 -4.817 1.00 21.20 H new ATOM 0 H2 ALA A 1 0.176 5.862 -4.363 1.00 21.20 H new ATOM 0 H3 ALA A 1 1.284 7.132 -4.570 1.00 21.20 H new ATOM 0 HA ALA A 1 -0.128 6.977 -6.906 1.00 65.33 H new ATOM 0 HB1 ALA A 1 2.074 6.336 -7.834 1.00 31.42 H new ATOM 0 HB2 ALA A 1 2.214 7.665 -6.659 1.00 31.42 H new ATOM 0 HB3 ALA A 1 2.664 6.010 -6.187 1.00 31.42 H new ATOM 11 N MET A 2 0.160 4.489 -7.824 1.00 71.35 N ATOM 12 CA MET A 2 -0.187 3.119 -8.184 1.00 65.44 C ATOM 13 C MET A 2 1.026 2.380 -8.742 1.00 30.21 C ATOM 14 O MET A 2 1.526 2.710 -9.817 1.00 62.02 O ATOM 15 CB MET A 2 -1.320 3.110 -9.211 1.00 75.53 C ATOM 16 CG MET A 2 -2.469 4.041 -8.857 1.00 65.32 C ATOM 17 SD MET A 2 -4.049 3.476 -9.516 1.00 12.30 S ATOM 18 CE MET A 2 -3.855 3.877 -11.251 1.00 14.21 C ATOM 0 H MET A 2 0.390 5.088 -8.617 1.00 71.35 H new ATOM 0 HA MET A 2 -0.520 2.606 -7.282 1.00 65.44 H new ATOM 0 HB2 MET A 2 -0.920 3.394 -10.184 1.00 75.53 H new ATOM 0 HB3 MET A 2 -1.703 2.094 -9.308 1.00 75.53 H new ATOM 0 HG2 MET A 2 -2.542 4.126 -7.773 1.00 65.32 H new ATOM 0 HG3 MET A 2 -2.255 5.038 -9.241 1.00 65.32 H new ATOM 0 HE1 MET A 2 -4.754 3.586 -11.794 1.00 14.21 H new ATOM 0 HE2 MET A 2 -3.696 4.950 -11.361 1.00 14.21 H new ATOM 0 HE3 MET A 2 -2.997 3.339 -11.655 1.00 14.21 H new ATOM 28 N VAL A 3 1.494 1.379 -8.004 1.00 24.54 N ATOM 29 CA VAL A 3 2.648 0.593 -8.425 1.00 31.51 C ATOM 30 C VAL A 3 2.218 -0.615 -9.250 1.00 42.14 C ATOM 31 O VAL A 3 1.140 -1.171 -9.042 1.00 12.52 O ATOM 32 CB VAL A 3 3.469 0.108 -7.215 1.00 72.32 C ATOM 33 CG1 VAL A 3 3.947 1.290 -6.386 1.00 20.32 C ATOM 34 CG2 VAL A 3 2.650 -0.853 -6.367 1.00 14.05 C ATOM 0 H VAL A 3 1.092 1.093 -7.111 1.00 24.54 H new ATOM 0 HA VAL A 3 3.269 1.246 -9.038 1.00 31.51 H new ATOM 0 HB VAL A 3 4.346 -0.425 -7.582 1.00 72.32 H new ATOM 0 HG11 VAL A 3 4.525 0.928 -5.536 1.00 20.32 H new ATOM 0 HG12 VAL A 3 4.573 1.937 -7.001 1.00 20.32 H new ATOM 0 HG13 VAL A 3 3.086 1.854 -6.026 1.00 20.32 H new ATOM 0 HG21 VAL A 3 3.245 -1.186 -5.517 1.00 14.05 H new ATOM 0 HG22 VAL A 3 1.754 -0.348 -6.007 1.00 14.05 H new ATOM 0 HG23 VAL A 3 2.363 -1.715 -6.969 1.00 14.05 H new ATOM 44 N SER A 4 3.070 -1.017 -10.189 1.00 13.42 N ATOM 45 CA SER A 4 2.777 -2.157 -11.049 1.00 71.10 C ATOM 46 C SER A 4 3.778 -3.285 -10.816 1.00 0.51 C ATOM 47 O SER A 4 4.389 -3.790 -11.757 1.00 5.34 O ATOM 48 CB SER A 4 2.802 -1.734 -12.519 1.00 14.31 C ATOM 49 OG SER A 4 3.788 -0.743 -12.748 1.00 2.43 O ATOM 0 H SER A 4 3.968 -0.570 -10.373 1.00 13.42 H new ATOM 0 HA SER A 4 1.780 -2.521 -10.800 1.00 71.10 H new ATOM 0 HB2 SER A 4 3.002 -2.602 -13.147 1.00 14.31 H new ATOM 0 HB3 SER A 4 1.823 -1.351 -12.807 1.00 14.31 H new ATOM 0 HG SER A 4 3.785 -0.491 -13.695 1.00 2.43 H new ATOM 55 N GLU A 5 3.939 -3.673 -9.555 1.00 22.12 N ATOM 56 CA GLU A 5 4.867 -4.740 -9.197 1.00 74.15 C ATOM 57 C GLU A 5 4.379 -6.085 -9.729 1.00 65.00 C ATOM 58 O GLU A 5 5.178 -6.937 -10.118 1.00 61.43 O ATOM 59 CB GLU A 5 5.037 -4.811 -7.678 1.00 54.15 C ATOM 60 CG GLU A 5 3.755 -5.156 -6.938 1.00 65.31 C ATOM 61 CD GLU A 5 3.882 -4.976 -5.438 1.00 12.51 C ATOM 62 OE1 GLU A 5 4.157 -3.839 -4.999 1.00 52.00 O ATOM 63 OE2 GLU A 5 3.706 -5.970 -4.703 1.00 43.40 O ATOM 0 H GLU A 5 3.440 -3.265 -8.765 1.00 22.12 H new ATOM 0 HA GLU A 5 5.832 -4.516 -9.652 1.00 74.15 H new ATOM 0 HB2 GLU A 5 5.796 -5.556 -7.440 1.00 54.15 H new ATOM 0 HB3 GLU A 5 5.408 -3.852 -7.317 1.00 54.15 H new ATOM 0 HG2 GLU A 5 2.945 -4.527 -7.309 1.00 65.31 H new ATOM 0 HG3 GLU A 5 3.481 -6.189 -7.155 1.00 65.31 H new ATOM 70 N PHE A 6 3.063 -6.268 -9.742 1.00 3.05 N ATOM 71 CA PHE A 6 2.469 -7.509 -10.223 1.00 74.23 C ATOM 72 C PHE A 6 2.308 -7.482 -11.740 1.00 74.15 C ATOM 73 O PHE A 6 2.391 -8.517 -12.404 1.00 12.32 O ATOM 74 CB PHE A 6 1.110 -7.740 -9.559 1.00 54.10 C ATOM 75 CG PHE A 6 0.066 -6.738 -9.965 1.00 24.44 C ATOM 76 CD1 PHE A 6 -0.150 -5.598 -9.207 1.00 70.54 C ATOM 77 CD2 PHE A 6 -0.698 -6.937 -11.103 1.00 33.21 C ATOM 78 CE1 PHE A 6 -1.109 -4.675 -9.578 1.00 10.41 C ATOM 79 CE2 PHE A 6 -1.658 -6.017 -11.479 1.00 13.34 C ATOM 80 CZ PHE A 6 -1.865 -4.885 -10.715 1.00 2.34 C ATOM 0 H PHE A 6 2.388 -5.572 -9.425 1.00 3.05 H new ATOM 0 HA PHE A 6 3.138 -8.329 -9.960 1.00 74.23 H new ATOM 0 HB2 PHE A 6 0.758 -8.741 -9.809 1.00 54.10 H new ATOM 0 HB3 PHE A 6 1.233 -7.706 -8.476 1.00 54.10 H new ATOM 0 HD1 PHE A 6 0.438 -5.429 -8.317 1.00 70.54 H new ATOM 0 HD2 PHE A 6 -0.542 -7.821 -11.703 1.00 33.21 H new ATOM 0 HE1 PHE A 6 -1.267 -3.790 -8.980 1.00 10.41 H new ATOM 0 HE2 PHE A 6 -2.246 -6.183 -12.370 1.00 13.34 H new ATOM 0 HZ PHE A 6 -2.616 -4.166 -11.006 1.00 2.34 H new ATOM 90 N LEU A 7 2.076 -6.292 -12.283 1.00 61.15 N ATOM 91 CA LEU A 7 1.903 -6.128 -13.723 1.00 34.53 C ATOM 92 C LEU A 7 3.251 -6.110 -14.435 1.00 62.12 C ATOM 93 O LEU A 7 3.347 -6.449 -15.615 1.00 23.11 O ATOM 94 CB LEU A 7 1.138 -4.838 -14.021 1.00 11.44 C ATOM 95 CG LEU A 7 0.609 -4.685 -15.447 1.00 40.31 C ATOM 96 CD1 LEU A 7 1.721 -4.240 -16.384 1.00 63.11 C ATOM 97 CD2 LEU A 7 -0.008 -5.989 -15.930 1.00 22.41 C ATOM 0 H LEU A 7 2.003 -5.426 -11.748 1.00 61.15 H new ATOM 0 HA LEU A 7 1.329 -6.977 -14.094 1.00 34.53 H new ATOM 0 HB2 LEU A 7 0.295 -4.772 -13.333 1.00 11.44 H new ATOM 0 HB3 LEU A 7 1.792 -3.993 -13.805 1.00 11.44 H new ATOM 0 HG LEU A 7 -0.166 -3.918 -15.446 1.00 40.31 H new ATOM 0 HD11 LEU A 7 1.326 -4.136 -17.394 1.00 63.11 H new ATOM 0 HD12 LEU A 7 2.117 -3.281 -16.049 1.00 63.11 H new ATOM 0 HD13 LEU A 7 2.519 -4.983 -16.381 1.00 63.11 H new ATOM 0 HD21 LEU A 7 -0.379 -5.861 -16.947 1.00 22.41 H new ATOM 0 HD22 LEU A 7 0.746 -6.776 -15.915 1.00 22.41 H new ATOM 0 HD23 LEU A 7 -0.834 -6.266 -15.274 1.00 22.41 H new ATOM 109 N LYS A 8 4.292 -5.714 -13.710 1.00 50.14 N ATOM 110 CA LYS A 8 5.637 -5.654 -14.271 1.00 32.43 C ATOM 111 C LYS A 8 6.203 -7.056 -14.476 1.00 42.30 C ATOM 112 O LYS A 8 7.307 -7.218 -14.996 1.00 31.13 O ATOM 113 CB LYS A 8 6.559 -4.850 -13.352 1.00 40.41 C ATOM 114 CG LYS A 8 6.549 -3.358 -13.636 1.00 0.51 C ATOM 115 CD LYS A 8 7.038 -2.559 -12.439 1.00 44.14 C ATOM 116 CE LYS A 8 8.551 -2.636 -12.299 1.00 51.40 C ATOM 117 NZ LYS A 8 9.248 -1.971 -13.435 1.00 12.12 N ATOM 0 H LYS A 8 4.230 -5.430 -12.732 1.00 50.14 H new ATOM 0 HA LYS A 8 5.578 -5.159 -15.240 1.00 32.43 H new ATOM 0 HB2 LYS A 8 6.261 -5.016 -12.317 1.00 40.41 H new ATOM 0 HB3 LYS A 8 7.578 -5.224 -13.455 1.00 40.41 H new ATOM 0 HG2 LYS A 8 7.181 -3.147 -14.498 1.00 0.51 H new ATOM 0 HG3 LYS A 8 5.539 -3.043 -13.897 1.00 0.51 H new ATOM 0 HD2 LYS A 8 6.734 -1.518 -12.546 1.00 44.14 H new ATOM 0 HD3 LYS A 8 6.568 -2.937 -11.531 1.00 44.14 H new ATOM 0 HE2 LYS A 8 8.853 -2.167 -11.363 1.00 51.40 H new ATOM 0 HE3 LYS A 8 8.858 -3.680 -12.246 1.00 51.40 H new ATOM 0 HZ1 LYS A 8 10.229 -1.757 -13.163 1.00 12.12 H new ATOM 0 HZ2 LYS A 8 9.248 -2.603 -14.261 1.00 12.12 H new ATOM 0 HZ3 LYS A 8 8.755 -1.087 -13.676 1.00 12.12 H new ATOM 131 N GLN A 9 5.440 -8.064 -14.066 1.00 51.40 N ATOM 132 CA GLN A 9 5.867 -9.451 -14.206 1.00 53.35 C ATOM 133 C GLN A 9 4.739 -10.314 -14.762 1.00 14.13 C ATOM 134 O GLN A 9 4.982 -11.286 -15.476 1.00 52.44 O ATOM 135 CB GLN A 9 6.331 -10.003 -12.857 1.00 54.34 C ATOM 136 CG GLN A 9 5.188 -10.368 -11.924 1.00 53.10 C ATOM 137 CD GLN A 9 5.555 -10.210 -10.462 1.00 1.32 C ATOM 138 OE1 GLN A 9 6.342 -9.335 -10.099 1.00 13.35 O ATOM 139 NE2 GLN A 9 4.986 -11.058 -9.613 1.00 41.20 N ATOM 0 H GLN A 9 4.523 -7.946 -13.634 1.00 51.40 H new ATOM 0 HA GLN A 9 6.701 -9.479 -14.907 1.00 53.35 H new ATOM 0 HB2 GLN A 9 6.946 -10.886 -13.027 1.00 54.34 H new ATOM 0 HB3 GLN A 9 6.965 -9.262 -12.369 1.00 54.34 H new ATOM 0 HG2 GLN A 9 4.326 -9.739 -12.148 1.00 53.10 H new ATOM 0 HG3 GLN A 9 4.887 -11.399 -12.110 1.00 53.10 H new ATOM 0 HE21 GLN A 9 4.340 -11.768 -9.957 1.00 41.20 H new ATOM 0 HE22 GLN A 9 5.195 -10.999 -8.616 1.00 41.20 H new ATOM 148 N ALA A 10 3.504 -9.952 -14.427 1.00 62.35 N ATOM 149 CA ALA A 10 2.339 -10.693 -14.894 1.00 54.30 C ATOM 150 C ALA A 10 2.452 -11.016 -16.380 1.00 51.51 C ATOM 151 O ALA A 10 2.026 -12.080 -16.828 1.00 21.34 O ATOM 152 CB ALA A 10 1.067 -9.904 -14.619 1.00 1.51 C ATOM 0 H ALA A 10 3.285 -9.151 -13.835 1.00 62.35 H new ATOM 0 HA ALA A 10 2.296 -11.635 -14.347 1.00 54.30 H new ATOM 0 HB1 ALA A 10 0.205 -10.469 -14.973 1.00 1.51 H new ATOM 0 HB2 ALA A 10 0.972 -9.730 -13.547 1.00 1.51 H new ATOM 0 HB3 ALA A 10 1.112 -8.947 -15.140 1.00 1.51 H new ATOM 158 N TRP A 11 3.027 -10.090 -17.139 1.00 63.22 N ATOM 159 CA TRP A 11 3.196 -10.277 -18.576 1.00 15.21 C ATOM 160 C TRP A 11 4.596 -10.785 -18.898 1.00 63.35 C ATOM 161 O TRP A 11 4.809 -11.446 -19.916 1.00 14.43 O ATOM 162 CB TRP A 11 2.933 -8.964 -19.316 1.00 22.13 C ATOM 163 CG TRP A 11 1.520 -8.481 -19.185 1.00 44.22 C ATOM 164 CD1 TRP A 11 1.112 -7.237 -18.797 1.00 4.40 C ATOM 165 CD2 TRP A 11 0.330 -9.234 -19.441 1.00 40.14 C ATOM 166 NE1 TRP A 11 -0.260 -7.171 -18.796 1.00 51.14 N ATOM 167 CE2 TRP A 11 -0.764 -8.383 -19.189 1.00 3.22 C ATOM 168 CE3 TRP A 11 0.081 -10.543 -19.862 1.00 25.24 C ATOM 169 CZ2 TRP A 11 -2.083 -8.801 -19.342 1.00 22.22 C ATOM 170 CZ3 TRP A 11 -1.228 -10.957 -20.013 1.00 13.03 C ATOM 171 CH2 TRP A 11 -2.297 -10.088 -19.754 1.00 60.32 C ATOM 0 H TRP A 11 3.384 -9.203 -16.784 1.00 63.22 H new ATOM 0 HA TRP A 11 2.474 -11.024 -18.908 1.00 15.21 H new ATOM 0 HB2 TRP A 11 3.608 -8.198 -18.934 1.00 22.13 H new ATOM 0 HB3 TRP A 11 3.167 -9.097 -20.372 1.00 22.13 H new ATOM 0 HD1 TRP A 11 1.771 -6.424 -18.530 1.00 4.40 H new ATOM 0 HE1 TRP A 11 -0.814 -6.352 -18.544 1.00 51.14 H new ATOM 0 HE3 TRP A 11 0.898 -11.219 -20.066 1.00 25.24 H new ATOM 0 HZ2 TRP A 11 -2.908 -8.133 -19.143 1.00 22.22 H new ATOM 0 HZ3 TRP A 11 -1.431 -11.967 -20.336 1.00 13.03 H new ATOM 0 HH2 TRP A 11 -3.309 -10.441 -19.882 1.00 60.32 H new ATOM 182 N PHE A 12 5.549 -10.474 -18.026 1.00 65.14 N ATOM 183 CA PHE A 12 6.931 -10.899 -18.220 1.00 31.45 C ATOM 184 C PHE A 12 7.341 -11.914 -17.156 1.00 44.30 C ATOM 185 O PHE A 12 7.493 -11.572 -15.983 1.00 14.32 O ATOM 186 CB PHE A 12 7.869 -9.692 -18.178 1.00 3.42 C ATOM 187 CG PHE A 12 7.210 -8.406 -18.587 1.00 50.24 C ATOM 188 CD1 PHE A 12 7.419 -7.876 -19.851 1.00 31.34 C ATOM 189 CD2 PHE A 12 6.382 -7.726 -17.709 1.00 35.21 C ATOM 190 CE1 PHE A 12 6.813 -6.693 -20.231 1.00 24.41 C ATOM 191 CE2 PHE A 12 5.773 -6.543 -18.084 1.00 20.23 C ATOM 192 CZ PHE A 12 5.990 -6.026 -19.346 1.00 2.43 C ATOM 0 H PHE A 12 5.390 -9.929 -17.178 1.00 65.14 H new ATOM 0 HA PHE A 12 7.006 -11.373 -19.198 1.00 31.45 H new ATOM 0 HB2 PHE A 12 8.263 -9.583 -17.168 1.00 3.42 H new ATOM 0 HB3 PHE A 12 8.719 -9.880 -18.834 1.00 3.42 H new ATOM 0 HD1 PHE A 12 8.063 -8.393 -20.547 1.00 31.34 H new ATOM 0 HD2 PHE A 12 6.210 -8.125 -16.720 1.00 35.21 H new ATOM 0 HE1 PHE A 12 6.983 -6.291 -21.219 1.00 24.41 H new ATOM 0 HE2 PHE A 12 5.128 -6.024 -17.391 1.00 20.23 H new ATOM 0 HZ PHE A 12 5.516 -5.101 -19.640 1.00 2.43 H new ATOM 202 N ILE A 13 7.519 -13.162 -17.575 1.00 3.00 N ATOM 203 CA ILE A 13 7.913 -14.226 -16.659 1.00 54.24 C ATOM 204 C ILE A 13 9.054 -15.055 -17.238 1.00 72.32 C ATOM 205 O ILE A 13 9.166 -15.211 -18.454 1.00 33.44 O ATOM 206 CB ILE A 13 6.729 -15.157 -16.336 1.00 51.43 C ATOM 207 CG1 ILE A 13 5.565 -14.888 -17.292 1.00 52.13 C ATOM 208 CG2 ILE A 13 6.289 -14.972 -14.892 1.00 13.32 C ATOM 209 CD1 ILE A 13 4.375 -15.794 -17.065 1.00 11.30 C ATOM 0 H ILE A 13 7.397 -13.462 -18.542 1.00 3.00 H new ATOM 0 HA ILE A 13 8.247 -13.744 -15.740 1.00 54.24 H new ATOM 0 HB ILE A 13 7.051 -16.190 -16.468 1.00 51.43 H new ATOM 0 HG12 ILE A 13 5.248 -13.851 -17.183 1.00 52.13 H new ATOM 0 HG13 ILE A 13 5.913 -15.009 -18.318 1.00 52.13 H new ATOM 0 HG21 ILE A 13 5.452 -15.636 -14.679 1.00 13.32 H new ATOM 0 HG22 ILE A 13 7.119 -15.208 -14.226 1.00 13.32 H new ATOM 0 HG23 ILE A 13 5.981 -13.938 -14.735 1.00 13.32 H new ATOM 0 HD11 ILE A 13 3.588 -15.547 -17.778 1.00 11.30 H new ATOM 0 HD12 ILE A 13 4.677 -16.832 -17.203 1.00 11.30 H new ATOM 0 HD13 ILE A 13 4.001 -15.657 -16.050 1.00 11.30 H new ATOM 221 N GLU A 14 9.897 -15.586 -16.359 1.00 25.33 N ATOM 222 CA GLU A 14 11.030 -16.401 -16.783 1.00 73.13 C ATOM 223 C GLU A 14 10.580 -17.817 -17.134 1.00 3.32 C ATOM 224 O GLU A 14 9.469 -18.227 -16.801 1.00 2.42 O ATOM 225 CB GLU A 14 12.093 -16.449 -15.684 1.00 34.44 C ATOM 226 CG GLU A 14 12.835 -15.137 -15.497 1.00 1.12 C ATOM 227 CD GLU A 14 13.670 -14.762 -16.706 1.00 13.51 C ATOM 228 OE1 GLU A 14 13.247 -13.861 -17.461 1.00 61.13 O ATOM 229 OE2 GLU A 14 14.744 -15.368 -16.897 1.00 44.31 O ATOM 0 H GLU A 14 9.817 -15.467 -15.349 1.00 25.33 H new ATOM 0 HA GLU A 14 11.461 -15.944 -17.674 1.00 73.13 H new ATOM 0 HB2 GLU A 14 11.618 -16.725 -14.743 1.00 34.44 H new ATOM 0 HB3 GLU A 14 12.812 -17.233 -15.920 1.00 34.44 H new ATOM 0 HG2 GLU A 14 12.116 -14.343 -15.296 1.00 1.12 H new ATOM 0 HG3 GLU A 14 13.481 -15.211 -14.622 1.00 1.12 H new ATOM 236 N ASN A 15 11.453 -18.558 -17.809 1.00 33.12 N ATOM 237 CA ASN A 15 11.146 -19.927 -18.206 1.00 71.41 C ATOM 238 C ASN A 15 12.286 -20.870 -17.833 1.00 72.40 C ATOM 239 O ASN A 15 12.591 -21.810 -18.566 1.00 22.52 O ATOM 240 CB ASN A 15 10.884 -19.997 -19.712 1.00 33.11 C ATOM 241 CG ASN A 15 11.960 -19.297 -20.519 1.00 53.02 C ATOM 242 OD1 ASN A 15 13.111 -19.732 -20.549 1.00 20.12 O ATOM 243 ND2 ASN A 15 11.588 -18.206 -21.179 1.00 5.11 N ATOM 0 H ASN A 15 12.378 -18.234 -18.092 1.00 33.12 H new ATOM 0 HA ASN A 15 10.249 -20.241 -17.673 1.00 71.41 H new ATOM 0 HB2 ASN A 15 10.824 -21.041 -20.020 1.00 33.11 H new ATOM 0 HB3 ASN A 15 9.917 -19.544 -19.931 1.00 33.11 H new ATOM 0 HD21 ASN A 15 12.268 -17.692 -21.740 1.00 5.11 H new ATOM 0 HD22 ASN A 15 10.622 -17.882 -21.125 1.00 5.11 H new ATOM 250 N GLU A 16 12.910 -20.612 -16.688 1.00 41.52 N ATOM 251 CA GLU A 16 14.016 -21.437 -16.218 1.00 63.45 C ATOM 252 C GLU A 16 13.527 -22.491 -15.229 1.00 13.11 C ATOM 253 O GLU A 16 13.964 -23.640 -15.264 1.00 62.42 O ATOM 254 CB GLU A 16 15.090 -20.566 -15.563 1.00 71.20 C ATOM 255 CG GLU A 16 16.287 -21.353 -15.056 1.00 73.33 C ATOM 256 CD GLU A 16 17.135 -20.561 -14.081 1.00 5.00 C ATOM 257 OE1 GLU A 16 17.120 -19.315 -14.159 1.00 2.41 O ATOM 258 OE2 GLU A 16 17.815 -21.187 -13.241 1.00 12.44 O ATOM 0 H GLU A 16 12.668 -19.838 -16.069 1.00 41.52 H new ATOM 0 HA GLU A 16 14.448 -21.945 -17.080 1.00 63.45 H new ATOM 0 HB2 GLU A 16 15.433 -19.824 -16.284 1.00 71.20 H new ATOM 0 HB3 GLU A 16 14.645 -20.021 -14.731 1.00 71.20 H new ATOM 0 HG2 GLU A 16 15.939 -22.265 -14.571 1.00 73.33 H new ATOM 0 HG3 GLU A 16 16.902 -21.657 -15.903 1.00 73.33 H new ATOM 265 N GLU A 17 12.617 -22.089 -14.347 1.00 54.43 N ATOM 266 CA GLU A 17 12.069 -22.998 -13.347 1.00 52.42 C ATOM 267 C GLU A 17 10.615 -23.339 -13.661 1.00 30.13 C ATOM 268 O GLU A 17 9.797 -23.502 -12.756 1.00 54.41 O ATOM 269 CB GLU A 17 12.169 -22.377 -11.952 1.00 50.23 C ATOM 270 CG GLU A 17 13.550 -22.497 -11.330 1.00 41.14 C ATOM 271 CD GLU A 17 14.444 -21.318 -11.663 1.00 0.03 C ATOM 272 OE1 GLU A 17 15.593 -21.290 -11.175 1.00 4.33 O ATOM 273 OE2 GLU A 17 13.995 -20.424 -12.410 1.00 31.11 O ATOM 0 H GLU A 17 12.244 -21.141 -14.305 1.00 54.43 H new ATOM 0 HA GLU A 17 12.653 -23.918 -13.370 1.00 52.42 H new ATOM 0 HB2 GLU A 17 11.897 -21.323 -12.012 1.00 50.23 H new ATOM 0 HB3 GLU A 17 11.442 -22.857 -11.297 1.00 50.23 H new ATOM 0 HG2 GLU A 17 13.451 -22.579 -10.248 1.00 41.14 H new ATOM 0 HG3 GLU A 17 14.022 -23.416 -11.677 1.00 41.14 H new ATOM 280 N GLN A 18 10.303 -23.445 -14.948 1.00 73.52 N ATOM 281 CA GLN A 18 8.948 -23.766 -15.381 1.00 72.22 C ATOM 282 C GLN A 18 8.826 -25.244 -15.739 1.00 0.31 C ATOM 283 O GLN A 18 9.802 -25.877 -16.139 1.00 41.14 O ATOM 284 CB GLN A 18 8.556 -22.904 -16.583 1.00 22.42 C ATOM 285 CG GLN A 18 7.507 -21.853 -16.261 1.00 10.51 C ATOM 286 CD GLN A 18 7.890 -20.990 -15.075 1.00 1.14 C ATOM 287 OE1 GLN A 18 9.123 -20.498 -15.074 1.00 45.04 O flip ATOM 288 NE2 GLN A 18 7.086 -20.768 -14.168 1.00 5.11 N flip ATOM 0 H GLN A 18 10.969 -23.313 -15.709 1.00 73.52 H new ATOM 0 HA GLN A 18 8.270 -23.554 -14.554 1.00 72.22 H new ATOM 0 HB2 GLN A 18 9.447 -22.410 -16.971 1.00 22.42 H new ATOM 0 HB3 GLN A 18 8.179 -23.550 -17.376 1.00 22.42 H new ATOM 0 HG2 GLN A 18 7.355 -21.218 -17.134 1.00 10.51 H new ATOM 0 HG3 GLN A 18 6.556 -22.345 -16.055 1.00 10.51 H new ATOM 0 HE21 GLN A 18 6.148 -21.166 -14.209 1.00 5.11 H new ATOM 0 HE22 GLN A 18 7.359 -20.186 -13.376 1.00 5.11 H new ATOM 297 N GLU A 19 7.621 -25.786 -15.591 1.00 63.21 N ATOM 298 CA GLU A 19 7.374 -27.190 -15.898 1.00 14.02 C ATOM 299 C GLU A 19 6.857 -27.352 -17.324 1.00 72.15 C ATOM 300 O GLU A 19 5.882 -26.712 -17.720 1.00 3.21 O ATOM 301 CB GLU A 19 6.367 -27.781 -14.909 1.00 32.22 C ATOM 302 CG GLU A 19 6.958 -28.074 -13.540 1.00 1.50 C ATOM 303 CD GLU A 19 5.896 -28.289 -12.480 1.00 31.24 C ATOM 304 OE1 GLU A 19 5.318 -27.288 -12.007 1.00 50.23 O ATOM 305 OE2 GLU A 19 5.643 -29.458 -12.122 1.00 33.42 O ATOM 0 H GLU A 19 6.802 -25.275 -15.261 1.00 63.21 H new ATOM 0 HA GLU A 19 8.318 -27.727 -15.809 1.00 14.02 H new ATOM 0 HB2 GLU A 19 5.533 -27.088 -14.795 1.00 32.22 H new ATOM 0 HB3 GLU A 19 5.961 -28.703 -15.325 1.00 32.22 H new ATOM 0 HG2 GLU A 19 7.588 -28.961 -13.603 1.00 1.50 H new ATOM 0 HG3 GLU A 19 7.602 -27.246 -13.242 1.00 1.50 H new ATOM 312 N TYR A 20 7.517 -28.212 -18.092 1.00 71.01 N ATOM 313 CA TYR A 20 7.127 -28.457 -19.476 1.00 1.24 C ATOM 314 C TYR A 20 7.558 -29.850 -19.925 1.00 1.42 C ATOM 315 O TYR A 20 8.667 -30.295 -19.629 1.00 43.32 O ATOM 316 CB TYR A 20 7.741 -27.400 -20.395 1.00 51.41 C ATOM 317 CG TYR A 20 6.918 -26.136 -20.499 1.00 14.44 C ATOM 318 CD1 TYR A 20 5.610 -26.171 -20.968 1.00 63.31 C ATOM 319 CD2 TYR A 20 7.447 -24.906 -20.128 1.00 1.30 C ATOM 320 CE1 TYR A 20 4.854 -25.019 -21.065 1.00 44.01 C ATOM 321 CE2 TYR A 20 6.698 -23.749 -20.220 1.00 41.42 C ATOM 322 CZ TYR A 20 5.403 -23.810 -20.690 1.00 34.35 C ATOM 323 OH TYR A 20 4.654 -22.660 -20.784 1.00 52.32 O ATOM 0 H TYR A 20 8.325 -28.751 -17.780 1.00 71.01 H new ATOM 0 HA TYR A 20 6.040 -28.395 -19.537 1.00 1.24 H new ATOM 0 HB2 TYR A 20 8.736 -27.147 -20.029 1.00 51.41 H new ATOM 0 HB3 TYR A 20 7.866 -27.825 -21.391 1.00 51.41 H new ATOM 0 HD1 TYR A 20 5.177 -27.116 -21.262 1.00 63.31 H new ATOM 0 HD2 TYR A 20 8.461 -24.854 -19.761 1.00 1.30 H new ATOM 0 HE1 TYR A 20 3.839 -25.064 -21.432 1.00 44.01 H new ATOM 0 HE2 TYR A 20 7.124 -22.802 -19.925 1.00 41.42 H new ATOM 0 HH TYR A 20 5.187 -21.896 -20.480 1.00 52.32 H new ATOM 333 N VAL A 21 6.672 -30.533 -20.642 1.00 63.52 N ATOM 334 CA VAL A 21 6.960 -31.875 -21.135 1.00 32.32 C ATOM 335 C VAL A 21 7.676 -31.825 -22.480 1.00 23.15 C ATOM 336 O VAL A 21 7.353 -31.002 -23.335 1.00 43.40 O ATOM 337 CB VAL A 21 5.672 -32.707 -21.282 1.00 52.15 C ATOM 338 CG1 VAL A 21 5.067 -33.002 -19.918 1.00 40.23 C ATOM 339 CG2 VAL A 21 4.672 -31.986 -22.174 1.00 12.14 C ATOM 0 H VAL A 21 5.749 -30.180 -20.895 1.00 63.52 H new ATOM 0 HA VAL A 21 7.609 -32.350 -20.399 1.00 32.32 H new ATOM 0 HB VAL A 21 5.925 -33.657 -21.752 1.00 52.15 H new ATOM 0 HG11 VAL A 21 4.158 -33.591 -20.043 1.00 40.23 H new ATOM 0 HG12 VAL A 21 5.782 -33.562 -19.316 1.00 40.23 H new ATOM 0 HG13 VAL A 21 4.826 -32.065 -19.416 1.00 40.23 H new ATOM 0 HG21 VAL A 21 3.768 -32.588 -22.267 1.00 12.14 H new ATOM 0 HG22 VAL A 21 4.422 -31.021 -21.734 1.00 12.14 H new ATOM 0 HG23 VAL A 21 5.109 -31.833 -23.161 1.00 12.14 H new ATOM 349 N GLN A 22 8.650 -32.712 -22.658 1.00 50.05 N ATOM 350 CA GLN A 22 9.413 -32.768 -23.900 1.00 34.30 C ATOM 351 C GLN A 22 8.597 -33.423 -25.010 1.00 44.34 C ATOM 352 O GLN A 22 7.880 -34.397 -24.778 1.00 44.31 O ATOM 353 CB GLN A 22 10.717 -33.538 -23.687 1.00 62.13 C ATOM 354 CG GLN A 22 11.647 -33.503 -24.889 1.00 43.22 C ATOM 355 CD GLN A 22 12.871 -34.378 -24.706 1.00 25.02 C ATOM 356 OE1 GLN A 22 13.279 -34.667 -23.580 1.00 45.34 O ATOM 357 NE2 GLN A 22 13.465 -34.806 -25.814 1.00 31.12 N ATOM 0 H GLN A 22 8.929 -33.401 -21.959 1.00 50.05 H new ATOM 0 HA GLN A 22 9.647 -31.747 -24.200 1.00 34.30 H new ATOM 0 HB2 GLN A 22 11.237 -33.124 -22.823 1.00 62.13 H new ATOM 0 HB3 GLN A 22 10.482 -34.576 -23.450 1.00 62.13 H new ATOM 0 HG2 GLN A 22 11.102 -33.828 -25.775 1.00 43.22 H new ATOM 0 HG3 GLN A 22 11.963 -32.476 -25.069 1.00 43.22 H new ATOM 0 HE21 GLN A 22 13.093 -34.542 -26.726 1.00 31.12 H new ATOM 0 HE22 GLN A 22 14.293 -35.398 -25.753 1.00 31.12 H new ATOM 366 N THR A 23 8.711 -32.881 -26.219 1.00 63.33 N ATOM 367 CA THR A 23 7.984 -33.411 -27.366 1.00 31.23 C ATOM 368 C THR A 23 8.478 -34.805 -27.734 1.00 23.41 C ATOM 369 O THR A 23 9.493 -34.956 -28.414 1.00 44.40 O ATOM 370 CB THR A 23 8.121 -32.490 -28.592 1.00 54.25 C ATOM 371 OG1 THR A 23 9.490 -32.112 -28.771 1.00 41.21 O ATOM 372 CG2 THR A 23 7.262 -31.244 -28.432 1.00 62.21 C ATOM 0 H THR A 23 9.300 -32.075 -26.429 1.00 63.33 H new ATOM 0 HA THR A 23 6.934 -33.465 -27.077 1.00 31.23 H new ATOM 0 HB THR A 23 7.779 -33.038 -29.470 1.00 54.25 H new ATOM 0 HG1 THR A 23 10.060 -32.907 -28.708 1.00 41.21 H new ATOM 0 HG21 THR A 23 7.375 -30.609 -29.310 1.00 62.21 H new ATOM 0 HG22 THR A 23 6.217 -31.534 -28.326 1.00 62.21 H new ATOM 0 HG23 THR A 23 7.578 -30.696 -27.545 1.00 62.21 H new ATOM 380 N VAL A 24 7.754 -35.824 -27.281 1.00 2.12 N ATOM 381 CA VAL A 24 8.119 -37.207 -27.564 1.00 55.15 C ATOM 382 C VAL A 24 8.261 -37.441 -29.064 1.00 70.21 C ATOM 383 O VAL A 24 7.854 -36.609 -29.875 1.00 74.54 O ATOM 384 CB VAL A 24 7.076 -38.189 -26.999 1.00 75.33 C ATOM 385 CG1 VAL A 24 6.910 -37.989 -25.501 1.00 13.43 C ATOM 386 CG2 VAL A 24 5.745 -38.025 -27.718 1.00 11.30 C ATOM 0 H VAL A 24 6.911 -35.717 -26.716 1.00 2.12 H new ATOM 0 HA VAL A 24 9.078 -37.388 -27.078 1.00 55.15 H new ATOM 0 HB VAL A 24 7.431 -39.205 -27.168 1.00 75.33 H new ATOM 0 HG11 VAL A 24 6.169 -38.692 -25.120 1.00 13.43 H new ATOM 0 HG12 VAL A 24 7.864 -38.162 -25.003 1.00 13.43 H new ATOM 0 HG13 VAL A 24 6.578 -36.970 -25.305 1.00 13.43 H new ATOM 0 HG21 VAL A 24 5.020 -38.727 -27.306 1.00 11.30 H new ATOM 0 HG22 VAL A 24 5.381 -37.006 -27.583 1.00 11.30 H new ATOM 0 HG23 VAL A 24 5.879 -38.224 -28.781 1.00 11.30 H new ATOM 396 N LYS A 25 8.842 -38.580 -29.427 1.00 13.21 N ATOM 397 CA LYS A 25 9.037 -38.927 -30.830 1.00 3.44 C ATOM 398 C LYS A 25 8.506 -40.326 -31.123 1.00 54.34 C ATOM 399 O LYS A 25 7.472 -40.484 -31.773 1.00 52.43 O ATOM 400 CB LYS A 25 10.522 -38.847 -31.194 1.00 15.32 C ATOM 401 CG LYS A 25 11.377 -39.885 -30.489 1.00 65.04 C ATOM 402 CD LYS A 25 12.831 -39.796 -30.922 1.00 43.03 C ATOM 403 CE LYS A 25 13.626 -41.008 -30.460 1.00 53.12 C ATOM 404 NZ LYS A 25 15.077 -40.703 -30.329 1.00 2.51 N ATOM 0 H LYS A 25 9.186 -39.279 -28.768 1.00 13.21 H new ATOM 0 HA LYS A 25 8.481 -38.212 -31.436 1.00 3.44 H new ATOM 0 HB2 LYS A 25 10.631 -38.970 -32.272 1.00 15.32 H new ATOM 0 HB3 LYS A 25 10.895 -37.853 -30.947 1.00 15.32 H new ATOM 0 HG2 LYS A 25 11.308 -39.743 -29.410 1.00 65.04 H new ATOM 0 HG3 LYS A 25 10.992 -40.882 -30.704 1.00 65.04 H new ATOM 0 HD2 LYS A 25 12.884 -39.717 -32.008 1.00 43.03 H new ATOM 0 HD3 LYS A 25 13.278 -38.889 -30.514 1.00 43.03 H new ATOM 0 HE2 LYS A 25 13.239 -41.352 -29.501 1.00 53.12 H new ATOM 0 HE3 LYS A 25 13.489 -41.824 -31.170 1.00 53.12 H new ATOM 0 HZ1 LYS A 25 15.583 -41.554 -30.012 1.00 2.51 H new ATOM 0 HZ2 LYS A 25 15.452 -40.399 -31.250 1.00 2.51 H new ATOM 0 HZ3 LYS A 25 15.210 -39.942 -29.633 1.00 2.51 H new TER 418 LYS A 25