USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 247 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 10 ASN : amide:sc= -0.148 K(o=-0.15,f=-2.1!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.85 K(o=-0.85,f=-0.036) USER MOD Single : A 18 HIS : no HD1:sc= -0.219 K(o=-0.22,f=-1.1) USER MOD Single : A 20 SER OG : rot 170:sc= 0.0539 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N GLY A 3 5.701 -3.578 -3.638 1.00 14.54 N ATOM 33 CA GLY A 3 6.907 -3.353 -4.412 1.00 3.33 C ATOM 34 C GLY A 3 8.129 -3.154 -3.537 1.00 30.45 C ATOM 35 O GLY A 3 9.138 -2.605 -3.981 1.00 12.32 O ATOM 0 HA2 GLY A 3 7.073 -4.202 -5.075 1.00 3.33 H new ATOM 0 HA3 GLY A 3 6.770 -2.476 -5.045 1.00 3.33 H new ATOM 39 N LEU A 4 8.039 -3.601 -2.289 1.00 24.04 N ATOM 40 CA LEU A 4 9.146 -3.469 -1.347 1.00 40.53 C ATOM 41 C LEU A 4 9.915 -4.780 -1.222 1.00 74.13 C ATOM 42 O LEU A 4 11.108 -4.786 -0.921 1.00 13.50 O ATOM 43 CB LEU A 4 8.625 -3.036 0.025 1.00 65.44 C ATOM 44 CG LEU A 4 8.283 -1.554 0.176 1.00 3.12 C ATOM 45 CD1 LEU A 4 7.459 -1.322 1.433 1.00 21.11 C ATOM 46 CD2 LEU A 4 9.552 -0.714 0.206 1.00 70.12 C ATOM 0 H LEU A 4 7.211 -4.058 -1.906 1.00 24.04 H new ATOM 0 HA LEU A 4 9.826 -2.707 -1.728 1.00 40.53 H new ATOM 0 HB2 LEU A 4 7.733 -3.619 0.253 1.00 65.44 H new ATOM 0 HB3 LEU A 4 9.374 -3.293 0.774 1.00 65.44 H new ATOM 0 HG LEU A 4 7.689 -1.248 -0.685 1.00 3.12 H new ATOM 0 HD11 LEU A 4 7.225 -0.261 1.524 1.00 21.11 H new ATOM 0 HD12 LEU A 4 6.533 -1.894 1.372 1.00 21.11 H new ATOM 0 HD13 LEU A 4 8.028 -1.644 2.305 1.00 21.11 H new ATOM 0 HD21 LEU A 4 9.289 0.338 0.314 1.00 70.12 H new ATOM 0 HD22 LEU A 4 10.172 -1.021 1.048 1.00 70.12 H new ATOM 0 HD23 LEU A 4 10.105 -0.857 -0.723 1.00 70.12 H new ATOM 58 N ALA A 5 9.223 -5.890 -1.458 1.00 32.11 N ATOM 59 CA ALA A 5 9.841 -7.208 -1.376 1.00 1.51 C ATOM 60 C ALA A 5 9.615 -8.001 -2.658 1.00 51.03 C ATOM 61 O ALA A 5 10.500 -8.723 -3.116 1.00 30.12 O ATOM 62 CB ALA A 5 9.298 -7.972 -0.177 1.00 41.35 C ATOM 0 H ALA A 5 8.234 -5.903 -1.708 1.00 32.11 H new ATOM 0 HA ALA A 5 10.915 -7.071 -1.249 1.00 1.51 H new ATOM 0 HB1 ALA A 5 9.768 -8.954 -0.128 1.00 41.35 H new ATOM 0 HB2 ALA A 5 9.517 -7.419 0.736 1.00 41.35 H new ATOM 0 HB3 ALA A 5 8.219 -8.091 -0.279 1.00 41.35 H new ATOM 68 N GLU A 6 8.424 -7.862 -3.233 1.00 1.13 N ATOM 69 CA GLU A 6 8.083 -8.568 -4.462 1.00 15.11 C ATOM 70 C GLU A 6 9.139 -8.330 -5.537 1.00 73.14 C ATOM 71 O GLU A 6 9.664 -9.274 -6.126 1.00 22.52 O ATOM 72 CB GLU A 6 6.711 -8.118 -4.970 1.00 61.43 C ATOM 73 CG GLU A 6 5.551 -8.855 -4.323 1.00 34.21 C ATOM 74 CD GLU A 6 5.728 -9.023 -2.826 1.00 61.04 C ATOM 75 OE1 GLU A 6 5.205 -8.179 -2.069 1.00 55.12 O ATOM 76 OE2 GLU A 6 6.390 -9.997 -2.412 1.00 61.44 O ATOM 0 H GLU A 6 7.680 -7.267 -2.867 1.00 1.13 H new ATOM 0 HA GLU A 6 8.049 -9.635 -4.241 1.00 15.11 H new ATOM 0 HB2 GLU A 6 6.598 -7.049 -4.788 1.00 61.43 H new ATOM 0 HB3 GLU A 6 6.667 -8.264 -6.049 1.00 61.43 H new ATOM 0 HG2 GLU A 6 4.627 -8.311 -4.517 1.00 34.21 H new ATOM 0 HG3 GLU A 6 5.446 -9.837 -4.785 1.00 34.21 H new ATOM 83 N ALA A 7 9.444 -7.061 -5.789 1.00 33.15 N ATOM 84 CA ALA A 7 10.437 -6.698 -6.791 1.00 63.33 C ATOM 85 C ALA A 7 11.751 -7.435 -6.554 1.00 60.52 C ATOM 86 O ALA A 7 12.423 -7.845 -7.501 1.00 44.32 O ATOM 87 CB ALA A 7 10.666 -5.194 -6.788 1.00 31.12 C ATOM 0 H ALA A 7 9.017 -6.267 -5.312 1.00 33.15 H new ATOM 0 HA ALA A 7 10.055 -6.994 -7.768 1.00 63.33 H new ATOM 0 HB1 ALA A 7 11.410 -4.938 -7.542 1.00 31.12 H new ATOM 0 HB2 ALA A 7 9.730 -4.683 -7.014 1.00 31.12 H new ATOM 0 HB3 ALA A 7 11.022 -4.882 -5.806 1.00 31.12 H new ATOM 93 N ILE A 8 12.111 -7.601 -5.286 1.00 11.51 N ATOM 94 CA ILE A 8 13.344 -8.289 -4.926 1.00 2.23 C ATOM 95 C ILE A 8 13.198 -9.798 -5.086 1.00 64.22 C ATOM 96 O ILE A 8 14.151 -10.489 -5.445 1.00 23.41 O ATOM 97 CB ILE A 8 13.761 -7.976 -3.476 1.00 51.24 C ATOM 98 CG1 ILE A 8 13.756 -6.465 -3.236 1.00 45.34 C ATOM 99 CG2 ILE A 8 15.134 -8.560 -3.182 1.00 63.32 C ATOM 100 CD1 ILE A 8 14.630 -5.697 -4.204 1.00 12.34 C ATOM 0 H ILE A 8 11.566 -7.268 -4.491 1.00 11.51 H new ATOM 0 HA ILE A 8 14.117 -7.927 -5.604 1.00 2.23 H new ATOM 0 HB ILE A 8 13.040 -8.435 -2.799 1.00 51.24 H new ATOM 0 HG12 ILE A 8 12.733 -6.097 -3.312 1.00 45.34 H new ATOM 0 HG13 ILE A 8 14.092 -6.266 -2.219 1.00 45.34 H new ATOM 0 HG21 ILE A 8 15.415 -8.330 -2.154 1.00 63.32 H new ATOM 0 HG22 ILE A 8 15.106 -9.641 -3.318 1.00 63.32 H new ATOM 0 HG23 ILE A 8 15.867 -8.128 -3.863 1.00 63.32 H new ATOM 0 HD11 ILE A 8 14.578 -4.633 -3.975 1.00 12.34 H new ATOM 0 HD12 ILE A 8 15.661 -6.038 -4.113 1.00 12.34 H new ATOM 0 HD13 ILE A 8 14.281 -5.866 -5.223 1.00 12.34 H new ATOM 112 N ALA A 9 11.998 -10.303 -4.820 1.00 2.14 N ATOM 113 CA ALA A 9 11.726 -11.730 -4.938 1.00 41.11 C ATOM 114 C ALA A 9 11.456 -12.119 -6.388 1.00 1.33 C ATOM 115 O ALA A 9 11.196 -13.283 -6.690 1.00 11.53 O ATOM 116 CB ALA A 9 10.547 -12.117 -4.057 1.00 65.44 C ATOM 0 H ALA A 9 11.198 -9.745 -4.521 1.00 2.14 H new ATOM 0 HA ALA A 9 12.610 -12.273 -4.602 1.00 41.11 H new ATOM 0 HB1 ALA A 9 10.355 -13.185 -4.155 1.00 65.44 H new ATOM 0 HB2 ALA A 9 10.777 -11.884 -3.018 1.00 65.44 H new ATOM 0 HB3 ALA A 9 9.663 -11.560 -4.367 1.00 65.44 H new ATOM 122 N ASN A 10 11.519 -11.136 -7.281 1.00 21.34 N ATOM 123 CA ASN A 10 11.280 -11.376 -8.699 1.00 71.21 C ATOM 124 C ASN A 10 12.548 -11.868 -9.389 1.00 65.31 C ATOM 125 O ASN A 10 12.501 -12.389 -10.504 1.00 52.13 O ATOM 126 CB ASN A 10 10.780 -10.099 -9.377 1.00 3.44 C ATOM 127 CG ASN A 10 9.882 -10.387 -10.564 1.00 63.02 C ATOM 128 OD1 ASN A 10 9.356 -11.491 -10.705 1.00 11.03 O ATOM 129 ND2 ASN A 10 9.704 -9.393 -11.426 1.00 13.30 N ATOM 0 H ASN A 10 11.733 -10.167 -7.047 1.00 21.34 H new ATOM 0 HA ASN A 10 10.516 -12.149 -8.787 1.00 71.21 H new ATOM 0 HB2 ASN A 10 10.235 -9.495 -8.651 1.00 3.44 H new ATOM 0 HB3 ASN A 10 11.634 -9.508 -9.707 1.00 3.44 H new ATOM 0 HD21 ASN A 10 9.111 -9.528 -12.245 1.00 13.30 H new ATOM 0 HD22 ASN A 10 10.160 -8.494 -11.269 1.00 13.30 H new ATOM 136 N THR A 11 13.684 -11.701 -8.718 1.00 11.30 N ATOM 137 CA THR A 11 14.965 -12.127 -9.266 1.00 5.24 C ATOM 138 C THR A 11 15.556 -13.274 -8.454 1.00 3.33 C ATOM 139 O THR A 11 16.318 -14.089 -8.975 1.00 10.44 O ATOM 140 CB THR A 11 15.976 -10.964 -9.301 1.00 75.43 C ATOM 141 OG1 THR A 11 17.145 -11.354 -10.030 1.00 40.31 O ATOM 142 CG2 THR A 11 16.366 -10.544 -7.893 1.00 3.34 C ATOM 0 H THR A 11 13.742 -11.273 -7.794 1.00 11.30 H new ATOM 0 HA THR A 11 14.776 -12.466 -10.285 1.00 5.24 H new ATOM 0 HB THR A 11 15.505 -10.116 -9.798 1.00 75.43 H new ATOM 0 HG1 THR A 11 17.782 -10.610 -10.049 1.00 40.31 H new ATOM 0 HG21 THR A 11 17.080 -9.722 -7.943 1.00 3.34 H new ATOM 0 HG22 THR A 11 15.478 -10.220 -7.351 1.00 3.34 H new ATOM 0 HG23 THR A 11 16.820 -11.388 -7.374 1.00 3.34 H new ATOM 150 N VAL A 12 15.200 -13.332 -7.174 1.00 61.03 N ATOM 151 CA VAL A 12 15.694 -14.381 -6.290 1.00 40.03 C ATOM 152 C VAL A 12 15.388 -15.764 -6.854 1.00 65.03 C ATOM 153 O VAL A 12 16.080 -16.735 -6.550 1.00 30.34 O ATOM 154 CB VAL A 12 15.079 -14.265 -4.883 1.00 55.01 C ATOM 155 CG1 VAL A 12 15.323 -12.879 -4.306 1.00 21.22 C ATOM 156 CG2 VAL A 12 13.591 -14.579 -4.925 1.00 73.13 C ATOM 0 H VAL A 12 14.571 -12.665 -6.727 1.00 61.03 H new ATOM 0 HA VAL A 12 16.774 -14.252 -6.218 1.00 40.03 H new ATOM 0 HB VAL A 12 15.563 -14.994 -4.233 1.00 55.01 H new ATOM 0 HG11 VAL A 12 14.881 -12.816 -3.312 1.00 21.22 H new ATOM 0 HG12 VAL A 12 16.396 -12.696 -4.239 1.00 21.22 H new ATOM 0 HG13 VAL A 12 14.867 -12.130 -4.954 1.00 21.22 H new ATOM 0 HG21 VAL A 12 13.172 -14.492 -3.922 1.00 73.13 H new ATOM 0 HG22 VAL A 12 13.089 -13.876 -5.590 1.00 73.13 H new ATOM 0 HG23 VAL A 12 13.444 -15.594 -5.293 1.00 73.13 H new ATOM 166 N GLN A 13 14.349 -15.845 -7.678 1.00 54.52 N ATOM 167 CA GLN A 13 13.952 -17.110 -8.285 1.00 15.42 C ATOM 168 C GLN A 13 15.138 -17.782 -8.967 1.00 60.23 C ATOM 169 O GLN A 13 15.312 -18.997 -8.876 1.00 3.13 O ATOM 170 CB GLN A 13 12.827 -16.883 -9.297 1.00 30.32 C ATOM 171 CG GLN A 13 11.476 -16.613 -8.655 1.00 32.34 C ATOM 172 CD GLN A 13 10.359 -17.426 -9.280 1.00 44.24 C ATOM 173 OE1 GLN A 13 9.797 -18.320 -8.648 1.00 64.40 O ATOM 174 NE2 GLN A 13 10.031 -17.118 -10.530 1.00 5.12 N ATOM 0 H GLN A 13 13.767 -15.050 -7.941 1.00 54.52 H new ATOM 0 HA GLN A 13 13.592 -17.767 -7.493 1.00 15.42 H new ATOM 0 HB2 GLN A 13 13.090 -16.041 -9.937 1.00 30.32 H new ATOM 0 HB3 GLN A 13 12.746 -17.759 -9.940 1.00 30.32 H new ATOM 0 HG2 GLN A 13 11.533 -16.839 -7.590 1.00 32.34 H new ATOM 0 HG3 GLN A 13 11.241 -15.552 -8.744 1.00 32.34 H new ATOM 0 HE21 GLN A 13 10.523 -16.369 -11.017 1.00 5.12 H new ATOM 0 HE22 GLN A 13 9.287 -17.631 -11.003 1.00 5.12 H new ATOM 183 N ALA A 14 15.951 -16.984 -9.652 1.00 30.23 N ATOM 184 CA ALA A 14 17.122 -17.502 -10.348 1.00 71.23 C ATOM 185 C ALA A 14 18.409 -17.083 -9.646 1.00 12.12 C ATOM 186 O ALA A 14 19.371 -17.847 -9.585 1.00 64.04 O ATOM 187 CB ALA A 14 17.129 -17.028 -11.794 1.00 12.11 C ATOM 0 H ALA A 14 15.820 -15.976 -9.740 1.00 30.23 H new ATOM 0 HA ALA A 14 17.070 -18.591 -10.334 1.00 71.23 H new ATOM 0 HB1 ALA A 14 18.009 -17.422 -12.302 1.00 12.11 H new ATOM 0 HB2 ALA A 14 16.230 -17.383 -12.298 1.00 12.11 H new ATOM 0 HB3 ALA A 14 17.153 -15.939 -11.820 1.00 12.11 H new ATOM 193 N ALA A 15 18.418 -15.864 -9.117 1.00 3.24 N ATOM 194 CA ALA A 15 19.587 -15.344 -8.417 1.00 53.32 C ATOM 195 C ALA A 15 19.812 -16.081 -7.102 1.00 2.04 C ATOM 196 O ALA A 15 20.918 -16.543 -6.821 1.00 74.40 O ATOM 197 CB ALA A 15 19.431 -13.851 -8.168 1.00 44.20 C ATOM 0 H ALA A 15 17.630 -15.218 -9.160 1.00 3.24 H new ATOM 0 HA ALA A 15 20.461 -15.507 -9.048 1.00 53.32 H new ATOM 0 HB1 ALA A 15 20.310 -13.476 -7.645 1.00 44.20 H new ATOM 0 HB2 ALA A 15 19.327 -13.332 -9.121 1.00 44.20 H new ATOM 0 HB3 ALA A 15 18.544 -13.674 -7.560 1.00 44.20 H new ATOM 203 N GLN A 16 18.758 -16.186 -6.299 1.00 51.21 N ATOM 204 CA GLN A 16 18.843 -16.866 -5.012 1.00 73.01 C ATOM 205 C GLN A 16 19.813 -16.148 -4.080 1.00 31.01 C ATOM 206 O GLN A 16 20.530 -16.783 -3.308 1.00 22.34 O ATOM 207 CB GLN A 16 19.284 -18.318 -5.207 1.00 13.32 C ATOM 208 CG GLN A 16 18.474 -19.064 -6.255 1.00 22.22 C ATOM 209 CD GLN A 16 18.953 -20.488 -6.457 1.00 21.20 C ATOM 210 OE1 GLN A 16 18.440 -21.422 -5.839 1.00 4.42 O ATOM 211 NE2 GLN A 16 19.942 -20.663 -7.326 1.00 54.23 N ATOM 0 H GLN A 16 17.836 -15.809 -6.517 1.00 51.21 H new ATOM 0 HA GLN A 16 17.853 -16.853 -4.556 1.00 73.01 H new ATOM 0 HB2 GLN A 16 20.336 -18.334 -5.493 1.00 13.32 H new ATOM 0 HB3 GLN A 16 19.204 -18.844 -4.256 1.00 13.32 H new ATOM 0 HG2 GLN A 16 17.425 -19.076 -5.958 1.00 22.22 H new ATOM 0 HG3 GLN A 16 18.531 -18.528 -7.202 1.00 22.22 H new ATOM 0 HE21 GLN A 16 20.338 -19.861 -7.816 1.00 54.23 H new ATOM 0 HE22 GLN A 16 20.306 -21.599 -7.503 1.00 54.23 H new ATOM 220 N GLN A 17 19.829 -14.821 -4.158 1.00 62.45 N ATOM 221 CA GLN A 17 20.713 -14.018 -3.322 1.00 13.21 C ATOM 222 C GLN A 17 22.176 -14.308 -3.640 1.00 12.30 C ATOM 223 O GLN A 17 23.013 -14.388 -2.741 1.00 23.33 O ATOM 224 CB GLN A 17 20.436 -14.291 -1.842 1.00 43.34 C ATOM 225 CG GLN A 17 18.956 -14.374 -1.505 1.00 44.12 C ATOM 226 CD GLN A 17 18.708 -14.715 -0.049 1.00 51.40 C ATOM 227 OE1 GLN A 17 17.895 -15.584 0.267 1.00 24.12 O ATOM 228 NE2 GLN A 17 19.408 -14.029 0.847 1.00 22.54 N ATOM 0 H GLN A 17 19.240 -14.280 -4.791 1.00 62.45 H new ATOM 0 HA GLN A 17 20.516 -12.967 -3.534 1.00 13.21 H new ATOM 0 HB2 GLN A 17 20.918 -15.226 -1.557 1.00 43.34 H new ATOM 0 HB3 GLN A 17 20.893 -13.502 -1.244 1.00 43.34 H new ATOM 0 HG2 GLN A 17 18.480 -13.421 -1.737 1.00 44.12 H new ATOM 0 HG3 GLN A 17 18.485 -15.128 -2.136 1.00 44.12 H new ATOM 0 HE21 GLN A 17 20.071 -13.317 0.540 1.00 22.54 H new ATOM 0 HE22 GLN A 17 19.282 -14.214 1.842 1.00 22.54 H new ATOM 237 N HIS A 18 22.477 -14.464 -4.925 1.00 43.12 N ATOM 238 CA HIS A 18 23.840 -14.745 -5.362 1.00 43.21 C ATOM 239 C HIS A 18 24.421 -13.559 -6.126 1.00 3.31 C ATOM 240 O HIS A 18 25.283 -12.842 -5.616 1.00 52.24 O ATOM 241 CB HIS A 18 23.869 -15.996 -6.241 1.00 1.32 C ATOM 242 CG HIS A 18 25.187 -16.224 -6.915 1.00 51.20 C ATOM 243 ND1 HIS A 18 25.478 -15.753 -8.178 1.00 13.41 N ATOM 244 CD2 HIS A 18 26.296 -16.876 -6.494 1.00 74.20 C ATOM 245 CE1 HIS A 18 26.708 -16.107 -8.505 1.00 55.12 C ATOM 246 NE2 HIS A 18 27.226 -16.789 -7.500 1.00 70.43 N ATOM 0 H HIS A 18 21.796 -14.401 -5.682 1.00 43.12 H new ATOM 0 HA HIS A 18 24.451 -14.918 -4.476 1.00 43.21 H new ATOM 0 HB2 HIS A 18 23.628 -16.865 -5.629 1.00 1.32 H new ATOM 0 HB3 HIS A 18 23.091 -15.915 -7.000 1.00 1.32 H new ATOM 0 HD2 HIS A 18 26.425 -17.372 -5.544 1.00 74.20 H new ATOM 0 HE1 HIS A 18 27.205 -15.878 -9.436 1.00 55.12 H new ATOM 0 HE2 HIS A 18 28.165 -17.187 -7.475 1.00 70.43 H new ATOM 254 N ASP A 19 23.945 -13.359 -7.350 1.00 11.23 N ATOM 255 CA ASP A 19 24.417 -12.259 -8.184 1.00 32.53 C ATOM 256 C ASP A 19 24.243 -10.922 -7.470 1.00 21.50 C ATOM 257 O ASP A 19 24.958 -9.960 -7.750 1.00 72.44 O ATOM 258 CB ASP A 19 23.665 -12.242 -9.515 1.00 73.34 C ATOM 259 CG ASP A 19 24.386 -11.435 -10.577 1.00 73.10 C ATOM 260 OD1 ASP A 19 23.839 -10.397 -11.007 1.00 23.41 O ATOM 261 OD2 ASP A 19 25.497 -11.840 -10.977 1.00 73.54 O ATOM 0 H ASP A 19 23.233 -13.944 -7.787 1.00 11.23 H new ATOM 0 HA ASP A 19 25.479 -12.411 -8.377 1.00 32.53 H new ATOM 0 HB2 ASP A 19 23.533 -13.265 -9.867 1.00 73.34 H new ATOM 0 HB3 ASP A 19 22.669 -11.827 -9.361 1.00 73.34 H new ATOM 266 N SER A 20 23.288 -10.870 -6.547 1.00 1.11 N ATOM 267 CA SER A 20 23.017 -9.649 -5.796 1.00 71.43 C ATOM 268 C SER A 20 24.127 -9.375 -4.786 1.00 34.32 C ATOM 269 O SER A 20 24.350 -8.232 -4.387 1.00 22.44 O ATOM 270 CB SER A 20 21.671 -9.757 -5.076 1.00 42.45 C ATOM 271 OG SER A 20 20.872 -10.782 -5.640 1.00 32.22 O ATOM 0 H SER A 20 22.689 -11.658 -6.301 1.00 1.11 H new ATOM 0 HA SER A 20 22.978 -8.818 -6.501 1.00 71.43 H new ATOM 0 HB2 SER A 20 21.836 -9.961 -4.018 1.00 42.45 H new ATOM 0 HB3 SER A 20 21.144 -8.805 -5.139 1.00 42.45 H new ATOM 0 HG SER A 20 20.092 -10.941 -5.068 1.00 32.22 H new ATOM 277 N VAL A 21 24.819 -10.433 -4.376 1.00 24.13 N ATOM 278 CA VAL A 21 25.907 -10.308 -3.413 1.00 31.14 C ATOM 279 C VAL A 21 27.089 -9.555 -4.013 1.00 14.43 C ATOM 280 O VAL A 21 27.889 -8.957 -3.293 1.00 12.13 O ATOM 281 CB VAL A 21 26.386 -11.688 -2.925 1.00 64.32 C ATOM 282 CG1 VAL A 21 27.441 -11.535 -1.840 1.00 12.33 C ATOM 283 CG2 VAL A 21 25.211 -12.514 -2.425 1.00 72.10 C ATOM 0 H VAL A 21 24.646 -11.386 -4.695 1.00 24.13 H new ATOM 0 HA VAL A 21 25.515 -9.747 -2.565 1.00 31.14 H new ATOM 0 HB VAL A 21 26.838 -12.214 -3.766 1.00 64.32 H new ATOM 0 HG11 VAL A 21 27.767 -12.521 -1.508 1.00 12.33 H new ATOM 0 HG12 VAL A 21 28.294 -10.985 -2.237 1.00 12.33 H new ATOM 0 HG13 VAL A 21 27.019 -10.989 -0.996 1.00 12.33 H new ATOM 0 HG21 VAL A 21 25.568 -13.486 -2.084 1.00 72.10 H new ATOM 0 HG22 VAL A 21 24.727 -11.995 -1.598 1.00 72.10 H new ATOM 0 HG23 VAL A 21 24.494 -12.654 -3.234 1.00 72.10 H new ATOM 293 N LYS A 22 27.192 -9.586 -5.337 1.00 25.40 N ATOM 294 CA LYS A 22 28.275 -8.905 -6.037 1.00 23.15 C ATOM 295 C LYS A 22 27.753 -7.688 -6.794 1.00 22.33 C ATOM 296 O LYS A 22 28.480 -6.716 -7.004 1.00 20.22 O ATOM 297 CB LYS A 22 28.966 -9.865 -7.007 1.00 64.24 C ATOM 298 CG LYS A 22 30.453 -9.600 -7.170 1.00 22.54 C ATOM 299 CD LYS A 22 30.735 -8.728 -8.381 1.00 64.34 C ATOM 300 CE LYS A 22 32.156 -8.923 -8.890 1.00 34.50 C ATOM 301 NZ LYS A 22 32.539 -7.878 -9.879 1.00 71.52 N ATOM 0 H LYS A 22 26.538 -10.076 -5.948 1.00 25.40 H new ATOM 0 HA LYS A 22 28.998 -8.566 -5.295 1.00 23.15 H new ATOM 0 HB2 LYS A 22 28.824 -10.887 -6.656 1.00 64.24 H new ATOM 0 HB3 LYS A 22 28.484 -9.793 -7.982 1.00 64.24 H new ATOM 0 HG2 LYS A 22 30.837 -9.114 -6.273 1.00 22.54 H new ATOM 0 HG3 LYS A 22 30.983 -10.547 -7.271 1.00 22.54 H new ATOM 0 HD2 LYS A 22 30.027 -8.966 -9.175 1.00 64.34 H new ATOM 0 HD3 LYS A 22 30.581 -7.681 -8.120 1.00 64.34 H new ATOM 0 HE2 LYS A 22 32.849 -8.899 -8.049 1.00 34.50 H new ATOM 0 HE3 LYS A 22 32.245 -9.908 -9.349 1.00 34.50 H new ATOM 0 HZ1 LYS A 22 33.513 -8.046 -10.202 1.00 71.52 H new ATOM 0 HZ2 LYS A 22 31.893 -7.917 -10.693 1.00 71.52 H new ATOM 0 HZ3 LYS A 22 32.478 -6.940 -9.434 1.00 71.52 H new ATOM 315 N LEU A 23 26.490 -7.747 -7.200 1.00 32.31 N ATOM 316 CA LEU A 23 25.870 -6.649 -7.933 1.00 14.14 C ATOM 317 C LEU A 23 24.454 -6.388 -7.428 1.00 31.40 C ATOM 318 O LEU A 23 23.494 -6.996 -7.900 1.00 40.22 O ATOM 319 CB LEU A 23 25.840 -6.961 -9.430 1.00 2.21 C ATOM 320 CG LEU A 23 25.841 -5.753 -10.367 1.00 40.24 C ATOM 321 CD1 LEU A 23 24.587 -4.917 -10.162 1.00 70.35 C ATOM 322 CD2 LEU A 23 27.088 -4.909 -10.148 1.00 42.25 C ATOM 0 H LEU A 23 25.875 -8.544 -7.034 1.00 32.31 H new ATOM 0 HA LEU A 23 26.467 -5.752 -7.767 1.00 14.14 H new ATOM 0 HB2 LEU A 23 26.704 -7.582 -9.669 1.00 2.21 H new ATOM 0 HB3 LEU A 23 24.952 -7.557 -9.639 1.00 2.21 H new ATOM 0 HG LEU A 23 25.847 -6.115 -11.395 1.00 40.24 H new ATOM 0 HD11 LEU A 23 24.605 -4.062 -10.837 1.00 70.35 H new ATOM 0 HD12 LEU A 23 23.706 -5.525 -10.370 1.00 70.35 H new ATOM 0 HD13 LEU A 23 24.549 -4.565 -9.131 1.00 70.35 H new ATOM 0 HD21 LEU A 23 27.072 -4.054 -10.823 1.00 42.25 H new ATOM 0 HD22 LEU A 23 27.112 -4.557 -9.117 1.00 42.25 H new ATOM 0 HD23 LEU A 23 27.975 -5.511 -10.347 1.00 42.25 H new ATOM 334 N GLY A 24 24.332 -5.479 -6.466 1.00 10.41 N ATOM 335 CA GLY A 24 23.030 -5.152 -5.915 1.00 11.13 C ATOM 336 C GLY A 24 23.101 -4.760 -4.452 1.00 62.11 C ATOM 337 O GLY A 24 23.639 -5.500 -3.628 1.00 62.51 O ATOM 0 H GLY A 24 25.112 -4.963 -6.058 1.00 10.41 H new ATOM 0 HA2 GLY A 24 22.592 -4.333 -6.486 1.00 11.13 H new ATOM 0 HA3 GLY A 24 22.366 -6.009 -6.026 1.00 11.13 H new ATOM 341 N THR A 25 22.558 -3.591 -4.127 1.00 4.20 N ATOM 342 CA THR A 25 22.565 -3.100 -2.755 1.00 22.23 C ATOM 343 C THR A 25 21.163 -3.116 -2.158 1.00 75.40 C ATOM 344 O THR A 25 20.991 -3.324 -0.957 1.00 31.01 O ATOM 345 CB THR A 25 23.129 -1.669 -2.672 1.00 63.24 C ATOM 346 OG1 THR A 25 22.904 -1.128 -1.366 1.00 73.10 O ATOM 347 CG2 THR A 25 22.483 -0.772 -3.717 1.00 50.11 C ATOM 0 H THR A 25 22.108 -2.966 -4.796 1.00 4.20 H new ATOM 0 HA THR A 25 23.208 -3.770 -2.184 1.00 22.23 H new ATOM 0 HB THR A 25 24.201 -1.713 -2.866 1.00 63.24 H new ATOM 0 HG1 THR A 25 23.267 -0.219 -1.322 1.00 73.10 H new ATOM 0 HG21 THR A 25 22.897 0.233 -3.639 1.00 50.11 H new ATOM 0 HG22 THR A 25 22.682 -1.171 -4.712 1.00 50.11 H new ATOM 0 HG23 THR A 25 21.407 -0.735 -3.550 1.00 50.11 H new ATOM 355 N SER A 26 20.162 -2.897 -3.005 1.00 13.33 N ATOM 356 CA SER A 26 18.773 -2.883 -2.560 1.00 21.02 C ATOM 357 C SER A 26 18.181 -4.289 -2.583 1.00 62.04 C ATOM 358 O SER A 26 16.999 -4.481 -2.297 1.00 23.43 O ATOM 359 CB SER A 26 17.941 -1.952 -3.444 1.00 62.33 C ATOM 360 OG SER A 26 18.189 -0.593 -3.130 1.00 23.14 O ATOM 0 H SER A 26 20.287 -2.727 -4.003 1.00 13.33 H new ATOM 0 HA SER A 26 18.750 -2.515 -1.534 1.00 21.02 H new ATOM 0 HB2 SER A 26 18.176 -2.135 -4.492 1.00 62.33 H new ATOM 0 HB3 SER A 26 16.881 -2.171 -3.312 1.00 62.33 H new ATOM 0 HG SER A 26 17.646 -0.019 -3.710 1.00 23.14 H new ATOM 366 N ILE A 27 19.011 -5.268 -2.927 1.00 45.22 N ATOM 367 CA ILE A 27 18.572 -6.656 -2.987 1.00 74.14 C ATOM 368 C ILE A 27 19.184 -7.476 -1.857 1.00 34.31 C ATOM 369 O ILE A 27 18.635 -8.501 -1.451 1.00 70.13 O ATOM 370 CB ILE A 27 18.939 -7.305 -4.335 1.00 23.32 C ATOM 371 CG1 ILE A 27 18.305 -6.528 -5.490 1.00 72.31 C ATOM 372 CG2 ILE A 27 18.495 -8.760 -4.360 1.00 61.15 C ATOM 373 CD1 ILE A 27 19.214 -5.472 -6.079 1.00 74.43 C ATOM 0 H ILE A 27 19.992 -5.125 -3.168 1.00 45.22 H new ATOM 0 HA ILE A 27 17.487 -6.648 -2.880 1.00 74.14 H new ATOM 0 HB ILE A 27 20.022 -7.274 -4.454 1.00 23.32 H new ATOM 0 HG12 ILE A 27 18.019 -7.228 -6.275 1.00 72.31 H new ATOM 0 HG13 ILE A 27 17.389 -6.053 -5.138 1.00 72.31 H new ATOM 0 HG21 ILE A 27 18.761 -9.205 -5.319 1.00 61.15 H new ATOM 0 HG22 ILE A 27 18.990 -9.305 -3.557 1.00 61.15 H new ATOM 0 HG23 ILE A 27 17.415 -8.813 -4.223 1.00 61.15 H new ATOM 0 HD11 ILE A 27 18.699 -4.961 -6.893 1.00 74.43 H new ATOM 0 HD12 ILE A 27 19.480 -4.749 -5.308 1.00 74.43 H new ATOM 0 HD13 ILE A 27 20.119 -5.943 -6.462 1.00 74.43 H new ATOM 385 N VAL A 28 20.324 -7.017 -1.350 1.00 74.32 N ATOM 386 CA VAL A 28 21.010 -7.706 -0.264 1.00 35.53 C ATOM 387 C VAL A 28 20.539 -7.197 1.094 1.00 73.30 C ATOM 388 O VAL A 28 20.903 -7.745 2.134 1.00 23.34 O ATOM 389 CB VAL A 28 22.537 -7.532 -0.364 1.00 14.22 C ATOM 390 CG1 VAL A 28 23.067 -8.183 -1.632 1.00 54.33 C ATOM 391 CG2 VAL A 28 22.908 -6.057 -0.316 1.00 20.40 C ATOM 0 H VAL A 28 20.792 -6.171 -1.674 1.00 74.32 H new ATOM 0 HA VAL A 28 20.766 -8.764 -0.357 1.00 35.53 H new ATOM 0 HB VAL A 28 22.999 -8.028 0.490 1.00 14.22 H new ATOM 0 HG11 VAL A 28 24.148 -8.050 -1.685 1.00 54.33 H new ATOM 0 HG12 VAL A 28 22.833 -9.247 -1.620 1.00 54.33 H new ATOM 0 HG13 VAL A 28 22.601 -7.719 -2.501 1.00 54.33 H new ATOM 0 HG21 VAL A 28 23.991 -5.952 -0.388 1.00 20.40 H new ATOM 0 HG22 VAL A 28 22.437 -5.536 -1.149 1.00 20.40 H new ATOM 0 HG23 VAL A 28 22.563 -5.625 0.624 1.00 20.40 H new ATOM 401 N ASP A 29 19.726 -6.146 1.076 1.00 24.42 N ATOM 402 CA ASP A 29 19.203 -5.563 2.306 1.00 25.23 C ATOM 403 C ASP A 29 17.686 -5.708 2.374 1.00 24.12 C ATOM 404 O ASP A 29 17.011 -4.948 3.069 1.00 22.32 O ATOM 405 CB ASP A 29 19.592 -4.087 2.402 1.00 61.05 C ATOM 406 CG ASP A 29 21.073 -3.862 2.167 1.00 11.11 C ATOM 407 OD1 ASP A 29 21.864 -4.792 2.431 1.00 51.20 O ATOM 408 OD2 ASP A 29 21.441 -2.756 1.719 1.00 73.12 O ATOM 0 H ASP A 29 19.415 -5.681 0.223 1.00 24.42 H new ATOM 0 HA ASP A 29 19.639 -6.101 3.148 1.00 25.23 H new ATOM 0 HB2 ASP A 29 19.020 -3.515 1.671 1.00 61.05 H new ATOM 0 HB3 ASP A 29 19.321 -3.706 3.387 1.00 61.05 H new ATOM 413 N ILE A 30 17.158 -6.687 1.648 1.00 55.13 N ATOM 414 CA ILE A 30 15.721 -6.931 1.626 1.00 54.41 C ATOM 415 C ILE A 30 15.409 -8.401 1.881 1.00 74.43 C ATOM 416 O ILE A 30 14.453 -8.732 2.583 1.00 1.10 O ATOM 417 CB ILE A 30 15.099 -6.511 0.281 1.00 72.12 C ATOM 418 CG1 ILE A 30 15.347 -5.024 0.021 1.00 10.22 C ATOM 419 CG2 ILE A 30 13.608 -6.815 0.269 1.00 41.13 C ATOM 420 CD1 ILE A 30 14.722 -4.117 1.058 1.00 55.13 C ATOM 0 H ILE A 30 17.703 -7.324 1.067 1.00 55.13 H new ATOM 0 HA ILE A 30 15.286 -6.327 2.422 1.00 54.41 H new ATOM 0 HB ILE A 30 15.573 -7.084 -0.516 1.00 72.12 H new ATOM 0 HG12 ILE A 30 16.421 -4.843 -0.008 1.00 10.22 H new ATOM 0 HG13 ILE A 30 14.953 -4.765 -0.962 1.00 10.22 H new ATOM 0 HG21 ILE A 30 13.183 -6.513 -0.688 1.00 41.13 H new ATOM 0 HG22 ILE A 30 13.454 -7.884 0.413 1.00 41.13 H new ATOM 0 HG23 ILE A 30 13.118 -6.266 1.073 1.00 41.13 H new ATOM 0 HD11 ILE A 30 14.938 -3.078 0.810 1.00 55.13 H new ATOM 0 HD12 ILE A 30 13.643 -4.270 1.072 1.00 55.13 H new ATOM 0 HD13 ILE A 30 15.134 -4.349 2.040 1.00 55.13 H new ATOM 432 N VAL A 31 16.223 -9.281 1.306 1.00 35.53 N ATOM 433 CA VAL A 31 16.036 -10.718 1.473 1.00 13.22 C ATOM 434 C VAL A 31 16.571 -11.189 2.821 1.00 51.42 C ATOM 435 O VAL A 31 16.141 -12.215 3.346 1.00 24.14 O ATOM 436 CB VAL A 31 16.734 -11.509 0.351 1.00 1.21 C ATOM 437 CG1 VAL A 31 16.146 -11.146 -1.004 1.00 31.01 C ATOM 438 CG2 VAL A 31 18.234 -11.256 0.376 1.00 51.25 C ATOM 0 H VAL A 31 17.018 -9.024 0.721 1.00 35.53 H new ATOM 0 HA VAL A 31 14.963 -10.905 1.426 1.00 13.22 H new ATOM 0 HB VAL A 31 16.565 -12.572 0.520 1.00 1.21 H new ATOM 0 HG11 VAL A 31 16.652 -11.715 -1.784 1.00 31.01 H new ATOM 0 HG12 VAL A 31 15.082 -11.383 -1.014 1.00 31.01 H new ATOM 0 HG13 VAL A 31 16.282 -10.080 -1.186 1.00 31.01 H new ATOM 0 HG21 VAL A 31 18.712 -11.822 -0.423 1.00 51.25 H new ATOM 0 HG22 VAL A 31 18.426 -10.193 0.232 1.00 51.25 H new ATOM 0 HG23 VAL A 31 18.640 -11.571 1.337 1.00 51.25 H new ATOM 448 N ALA A 32 17.511 -10.431 3.375 1.00 1.45 N ATOM 449 CA ALA A 32 18.104 -10.769 4.664 1.00 54.34 C ATOM 450 C ALA A 32 17.749 -9.729 5.721 1.00 54.10 C ATOM 451 O ALA A 32 17.551 -10.060 6.889 1.00 32.40 O ATOM 452 CB ALA A 32 19.614 -10.896 4.532 1.00 21.55 C ATOM 0 H ALA A 32 17.879 -9.579 2.952 1.00 1.45 H new ATOM 0 HA ALA A 32 17.696 -11.728 4.984 1.00 54.34 H new ATOM 0 HB1 ALA A 32 20.044 -11.148 5.501 1.00 21.55 H new ATOM 0 HB2 ALA A 32 19.852 -11.681 3.814 1.00 21.55 H new ATOM 0 HB3 ALA A 32 20.030 -9.950 4.186 1.00 21.55 H new ATOM 458 N ASN A 33 17.670 -8.470 5.303 1.00 3.42 N ATOM 459 CA ASN A 33 17.340 -7.381 6.215 1.00 2.35 C ATOM 460 C ASN A 33 15.845 -7.079 6.184 1.00 40.11 C ATOM 461 O ASN A 33 15.154 -7.207 7.193 1.00 33.24 O ATOM 462 CB ASN A 33 18.133 -6.124 5.851 1.00 24.11 C ATOM 463 CG ASN A 33 18.823 -5.507 7.053 1.00 53.25 C ATOM 464 OD1 ASN A 33 19.969 -5.833 7.360 1.00 62.30 O ATOM 465 ND2 ASN A 33 18.124 -4.609 7.739 1.00 65.54 N ATOM 0 H ASN A 33 17.830 -8.179 4.339 1.00 3.42 H new ATOM 0 HA ASN A 33 17.609 -7.692 7.224 1.00 2.35 H new ATOM 0 HB2 ASN A 33 18.879 -6.374 5.096 1.00 24.11 H new ATOM 0 HB3 ASN A 33 17.461 -5.391 5.405 1.00 24.11 H new ATOM 0 HD21 ASN A 33 18.535 -4.159 8.557 1.00 65.54 H new ATOM 0 HD22 ASN A 33 17.176 -4.369 7.448 1.00 65.54 H new ATOM 472 N GLY A 34 15.352 -6.677 5.016 1.00 23.20 N ATOM 473 CA GLY A 34 13.942 -6.364 4.874 1.00 4.11 C ATOM 474 C GLY A 34 13.048 -7.508 5.309 1.00 53.51 C ATOM 475 O GLY A 34 11.905 -7.292 5.714 1.00 24.25 O ATOM 0 H GLY A 34 15.904 -6.563 4.166 1.00 23.20 H new ATOM 0 HA2 GLY A 34 13.708 -5.479 5.466 1.00 4.11 H new ATOM 0 HA3 GLY A 34 13.731 -6.117 3.834 1.00 4.11 H new ATOM 479 N VAL A 35 13.566 -8.728 5.223 1.00 25.42 N ATOM 480 CA VAL A 35 12.807 -9.911 5.611 1.00 55.15 C ATOM 481 C VAL A 35 12.461 -9.880 7.095 1.00 31.10 C ATOM 482 O VAL A 35 11.502 -10.514 7.533 1.00 11.01 O ATOM 483 CB VAL A 35 13.585 -11.204 5.303 1.00 52.15 C ATOM 484 CG1 VAL A 35 14.765 -11.356 6.250 1.00 12.33 C ATOM 485 CG2 VAL A 35 12.664 -12.412 5.386 1.00 22.13 C ATOM 0 H VAL A 35 14.509 -8.924 4.888 1.00 25.42 H new ATOM 0 HA VAL A 35 11.887 -9.902 5.026 1.00 55.15 H new ATOM 0 HB VAL A 35 13.973 -11.141 4.286 1.00 52.15 H new ATOM 0 HG11 VAL A 35 15.302 -12.275 6.017 1.00 12.33 H new ATOM 0 HG12 VAL A 35 15.436 -10.504 6.135 1.00 12.33 H new ATOM 0 HG13 VAL A 35 14.404 -11.397 7.278 1.00 12.33 H new ATOM 0 HG21 VAL A 35 13.230 -13.317 5.166 1.00 22.13 H new ATOM 0 HG22 VAL A 35 12.245 -12.482 6.390 1.00 22.13 H new ATOM 0 HG23 VAL A 35 11.856 -12.304 4.662 1.00 22.13 H new ATOM 495 N GLY A 36 13.250 -9.137 7.866 1.00 73.14 N ATOM 496 CA GLY A 36 13.011 -9.037 9.294 1.00 52.25 C ATOM 497 C GLY A 36 11.749 -8.262 9.617 1.00 11.11 C ATOM 498 O GLY A 36 11.310 -8.229 10.767 1.00 15.54 O ATOM 0 H GLY A 36 14.050 -8.603 7.527 1.00 73.14 H new ATOM 0 HA2 GLY A 36 12.937 -10.038 9.718 1.00 52.25 H new ATOM 0 HA3 GLY A 36 13.864 -8.552 9.769 1.00 52.25 H new ATOM 502 N LEU A 37 11.165 -7.636 8.602 1.00 55.52 N ATOM 503 CA LEU A 37 9.946 -6.855 8.784 1.00 74.02 C ATOM 504 C LEU A 37 8.708 -7.734 8.633 1.00 63.21 C ATOM 505 O LEU A 37 7.718 -7.559 9.345 1.00 64.13 O ATOM 506 CB LEU A 37 9.896 -5.707 7.774 1.00 71.22 C ATOM 507 CG LEU A 37 10.808 -4.516 8.067 1.00 42.44 C ATOM 508 CD1 LEU A 37 11.043 -3.700 6.805 1.00 75.05 C ATOM 509 CD2 LEU A 37 10.213 -3.645 9.164 1.00 50.04 C ATOM 0 H LEU A 37 11.515 -7.654 7.644 1.00 55.52 H new ATOM 0 HA LEU A 37 9.956 -6.443 9.793 1.00 74.02 H new ATOM 0 HB2 LEU A 37 10.153 -6.103 6.791 1.00 71.22 H new ATOM 0 HB3 LEU A 37 8.869 -5.347 7.714 1.00 71.22 H new ATOM 0 HG LEU A 37 11.769 -4.896 8.414 1.00 42.44 H new ATOM 0 HD11 LEU A 37 11.694 -2.856 7.033 1.00 75.05 H new ATOM 0 HD12 LEU A 37 11.514 -4.328 6.048 1.00 75.05 H new ATOM 0 HD13 LEU A 37 10.089 -3.330 6.428 1.00 75.05 H new ATOM 0 HD21 LEU A 37 10.876 -2.802 9.359 1.00 50.04 H new ATOM 0 HD22 LEU A 37 9.239 -3.274 8.846 1.00 50.04 H new ATOM 0 HD23 LEU A 37 10.098 -4.234 10.074 1.00 50.04 H new