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= -0.108 K(o=-0.11,f=-2.2!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.029) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 17 GLN : amide:sc= -1.11 K(o=-1.1,f=-1.7) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 20 SER OG : rot 180:sc= -0.263 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= -0.184 K(o=-0.18,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 32 N GLY A 3 5.561 -3.478 -3.804 1.00 40.21 N ATOM 33 CA GLY A 3 6.926 -3.648 -4.267 1.00 30.14 C ATOM 34 C GLY A 3 7.928 -3.646 -3.129 1.00 41.43 C ATOM 35 O GLY A 3 9.118 -3.405 -3.340 1.00 74.24 O ATOM 0 HA2 GLY A 3 7.006 -4.586 -4.816 1.00 30.14 H new ATOM 0 HA3 GLY A 3 7.172 -2.848 -4.965 1.00 30.14 H new ATOM 39 N LEU A 4 7.448 -3.912 -1.920 1.00 1.04 N ATOM 40 CA LEU A 4 8.310 -3.938 -0.743 1.00 63.11 C ATOM 41 C LEU A 4 9.287 -5.108 -0.810 1.00 1.23 C ATOM 42 O LEU A 4 10.502 -4.914 -0.837 1.00 50.15 O ATOM 43 CB LEU A 4 7.467 -4.035 0.529 1.00 0.25 C ATOM 44 CG LEU A 4 6.977 -2.709 1.113 1.00 43.25 C ATOM 45 CD1 LEU A 4 6.030 -2.955 2.277 1.00 42.14 C ATOM 46 CD2 LEU A 4 8.155 -1.852 1.553 1.00 25.30 C ATOM 0 H LEU A 4 6.467 -4.113 -1.728 1.00 1.04 H new ATOM 0 HA LEU A 4 8.883 -3.011 -0.722 1.00 63.11 H new ATOM 0 HB2 LEU A 4 6.599 -4.659 0.319 1.00 0.25 H new ATOM 0 HB3 LEU A 4 8.053 -4.550 1.291 1.00 0.25 H new ATOM 0 HG LEU A 4 6.433 -2.172 0.336 1.00 43.25 H new ATOM 0 HD11 LEU A 4 5.692 -2.000 2.679 1.00 42.14 H new ATOM 0 HD12 LEU A 4 5.170 -3.528 1.931 1.00 42.14 H new ATOM 0 HD13 LEU A 4 6.549 -3.514 3.056 1.00 42.14 H new ATOM 0 HD21 LEU A 4 7.787 -0.913 1.966 1.00 25.30 H new ATOM 0 HD22 LEU A 4 8.727 -2.383 2.313 1.00 25.30 H new ATOM 0 HD23 LEU A 4 8.795 -1.645 0.695 1.00 25.30 H new ATOM 58 N ALA A 5 8.747 -6.322 -0.837 1.00 3.10 N ATOM 59 CA ALA A 5 9.571 -7.523 -0.905 1.00 12.32 C ATOM 60 C ALA A 5 9.462 -8.186 -2.273 1.00 72.54 C ATOM 61 O ALA A 5 10.367 -8.904 -2.699 1.00 13.43 O ATOM 62 CB ALA A 5 9.171 -8.499 0.191 1.00 31.51 C ATOM 0 H ALA A 5 7.743 -6.500 -0.813 1.00 3.10 H new ATOM 0 HA ALA A 5 10.610 -7.231 -0.754 1.00 12.32 H new ATOM 0 HB1 ALA A 5 9.794 -9.391 0.129 1.00 31.51 H new ATOM 0 HB2 ALA A 5 9.307 -8.028 1.165 1.00 31.51 H new ATOM 0 HB3 ALA A 5 8.125 -8.778 0.066 1.00 31.51 H new ATOM 68 N GLU A 6 8.348 -7.943 -2.957 1.00 41.23 N ATOM 69 CA GLU A 6 8.122 -8.519 -4.277 1.00 74.24 C ATOM 70 C GLU A 6 9.261 -8.165 -5.229 1.00 22.15 C ATOM 71 O GLU A 6 9.738 -9.011 -5.985 1.00 2.34 O ATOM 72 CB GLU A 6 6.792 -8.027 -4.852 1.00 34.01 C ATOM 73 CG GLU A 6 5.600 -8.876 -4.442 1.00 1.13 C ATOM 74 CD GLU A 6 4.448 -8.776 -5.422 1.00 75.10 C ATOM 75 OE1 GLU A 6 4.602 -8.083 -6.450 1.00 20.33 O ATOM 76 OE2 GLU A 6 3.392 -9.390 -5.162 1.00 12.01 O ATOM 0 H GLU A 6 7.589 -7.352 -2.619 1.00 41.23 H new ATOM 0 HA GLU A 6 8.085 -9.603 -4.169 1.00 74.24 H new ATOM 0 HB2 GLU A 6 6.624 -7.000 -4.529 1.00 34.01 H new ATOM 0 HB3 GLU A 6 6.860 -8.012 -5.940 1.00 34.01 H new ATOM 0 HG2 GLU A 6 5.912 -9.917 -4.359 1.00 1.13 H new ATOM 0 HG3 GLU A 6 5.260 -8.565 -3.454 1.00 1.13 H new ATOM 83 N ALA A 7 9.692 -6.909 -5.184 1.00 50.45 N ATOM 84 CA ALA A 7 10.776 -6.442 -6.040 1.00 73.13 C ATOM 85 C ALA A 7 12.022 -7.303 -5.866 1.00 4.34 C ATOM 86 O ALA A 7 12.552 -7.849 -6.834 1.00 53.42 O ATOM 87 CB ALA A 7 11.093 -4.984 -5.743 1.00 53.01 C ATOM 0 H ALA A 7 9.307 -6.196 -4.564 1.00 50.45 H new ATOM 0 HA ALA A 7 10.450 -6.527 -7.077 1.00 73.13 H new ATOM 0 HB1 ALA A 7 11.904 -4.649 -6.389 1.00 53.01 H new ATOM 0 HB2 ALA A 7 10.208 -4.375 -5.926 1.00 53.01 H new ATOM 0 HB3 ALA A 7 11.394 -4.882 -4.700 1.00 53.01 H new ATOM 93 N ILE A 8 12.487 -7.419 -4.626 1.00 54.20 N ATOM 94 CA ILE A 8 13.671 -8.213 -4.326 1.00 30.53 C ATOM 95 C ILE A 8 13.471 -9.671 -4.726 1.00 61.15 C ATOM 96 O ILE A 8 14.395 -10.325 -5.209 1.00 61.02 O ATOM 97 CB ILE A 8 14.028 -8.149 -2.829 1.00 13.42 C ATOM 98 CG1 ILE A 8 14.250 -6.697 -2.397 1.00 74.55 C ATOM 99 CG2 ILE A 8 15.264 -8.987 -2.542 1.00 64.13 C ATOM 100 CD1 ILE A 8 13.040 -6.071 -1.741 1.00 12.35 C ATOM 0 H ILE A 8 12.061 -6.973 -3.814 1.00 54.20 H new ATOM 0 HA ILE A 8 14.490 -7.788 -4.906 1.00 30.53 H new ATOM 0 HB ILE A 8 13.196 -8.557 -2.255 1.00 13.42 H new ATOM 0 HG12 ILE A 8 15.090 -6.657 -1.704 1.00 74.55 H new ATOM 0 HG13 ILE A 8 14.527 -6.105 -3.269 1.00 74.55 H new ATOM 0 HG21 ILE A 8 15.503 -8.931 -1.480 1.00 64.13 H new ATOM 0 HG22 ILE A 8 15.072 -10.024 -2.817 1.00 64.13 H new ATOM 0 HG23 ILE A 8 16.104 -8.607 -3.123 1.00 64.13 H new ATOM 0 HD11 ILE A 8 13.269 -5.043 -1.461 1.00 12.35 H new ATOM 0 HD12 ILE A 8 12.203 -6.079 -2.439 1.00 12.35 H new ATOM 0 HD13 ILE A 8 12.775 -6.639 -0.850 1.00 12.35 H new ATOM 112 N ALA A 9 12.257 -10.174 -4.524 1.00 45.44 N ATOM 113 CA ALA A 9 11.935 -11.553 -4.868 1.00 53.23 C ATOM 114 C ALA A 9 11.627 -11.690 -6.356 1.00 23.25 C ATOM 115 O ALA A 9 11.319 -12.779 -6.837 1.00 33.41 O ATOM 116 CB ALA A 9 10.758 -12.043 -4.037 1.00 4.43 C ATOM 0 H ALA A 9 11.481 -9.647 -4.124 1.00 45.44 H new ATOM 0 HA ALA A 9 12.806 -12.170 -4.645 1.00 53.23 H new ATOM 0 HB1 ALA A 9 10.528 -13.074 -4.304 1.00 4.43 H new ATOM 0 HB2 ALA A 9 11.013 -11.991 -2.979 1.00 4.43 H new ATOM 0 HB3 ALA A 9 9.888 -11.415 -4.232 1.00 4.43 H new ATOM 122 N ASN A 10 11.713 -10.578 -7.078 1.00 41.01 N ATOM 123 CA ASN A 10 11.443 -10.575 -8.511 1.00 55.22 C ATOM 124 C ASN A 10 12.680 -10.992 -9.299 1.00 44.04 C ATOM 125 O ASN A 10 12.590 -11.358 -10.472 1.00 1.11 O ATOM 126 CB ASN A 10 10.981 -9.187 -8.961 1.00 64.01 C ATOM 127 CG ASN A 10 10.044 -9.247 -10.152 1.00 21.02 C ATOM 128 OD1 ASN A 10 9.463 -10.292 -10.447 1.00 4.34 O ATOM 129 ND2 ASN A 10 9.893 -8.123 -10.843 1.00 31.13 N ATOM 0 H ASN A 10 11.967 -9.668 -6.695 1.00 41.01 H new ATOM 0 HA ASN A 10 10.650 -11.296 -8.707 1.00 55.22 H new ATOM 0 HB2 ASN A 10 10.479 -8.688 -8.132 1.00 64.01 H new ATOM 0 HB3 ASN A 10 11.851 -8.583 -9.217 1.00 64.01 H new ATOM 0 HD21 ASN A 10 9.275 -8.102 -11.655 1.00 31.13 H new ATOM 0 HD22 ASN A 10 10.395 -7.280 -10.562 1.00 31.13 H new ATOM 136 N THR A 11 13.838 -10.935 -8.647 1.00 74.14 N ATOM 137 CA THR A 11 15.094 -11.306 -9.286 1.00 71.12 C ATOM 138 C THR A 11 15.652 -12.596 -8.695 1.00 15.31 C ATOM 139 O THR A 11 16.335 -13.359 -9.378 1.00 0.14 O ATOM 140 CB THR A 11 16.147 -10.192 -9.143 1.00 44.52 C ATOM 141 OG1 THR A 11 17.295 -10.497 -9.943 1.00 42.11 O ATOM 142 CG2 THR A 11 16.565 -10.025 -7.690 1.00 24.20 C ATOM 0 H THR A 11 13.931 -10.635 -7.677 1.00 74.14 H new ATOM 0 HA THR A 11 14.878 -11.458 -10.343 1.00 71.12 H new ATOM 0 HB THR A 11 15.703 -9.257 -9.486 1.00 44.52 H new ATOM 0 HG1 THR A 11 17.959 -9.783 -9.848 1.00 42.11 H new ATOM 0 HG21 THR A 11 17.309 -9.232 -7.614 1.00 24.20 H new ATOM 0 HG22 THR A 11 15.694 -9.764 -7.089 1.00 24.20 H new ATOM 0 HG23 THR A 11 16.991 -10.959 -7.324 1.00 24.20 H new ATOM 150 N VAL A 12 15.355 -12.834 -7.421 1.00 61.12 N ATOM 151 CA VAL A 12 15.826 -14.033 -6.738 1.00 74.22 C ATOM 152 C VAL A 12 15.498 -15.287 -7.541 1.00 62.11 C ATOM 153 O VAL A 12 16.227 -16.278 -7.487 1.00 55.41 O ATOM 154 CB VAL A 12 15.205 -14.159 -5.334 1.00 61.41 C ATOM 155 CG1 VAL A 12 15.496 -12.916 -4.508 1.00 11.30 C ATOM 156 CG2 VAL A 12 13.707 -14.405 -5.434 1.00 42.22 C ATOM 0 H VAL A 12 14.791 -12.213 -6.842 1.00 61.12 H new ATOM 0 HA VAL A 12 16.908 -13.939 -6.642 1.00 74.22 H new ATOM 0 HB VAL A 12 15.657 -15.014 -4.831 1.00 61.41 H new ATOM 0 HG11 VAL A 12 15.049 -13.023 -3.519 1.00 11.30 H new ATOM 0 HG12 VAL A 12 16.574 -12.790 -4.408 1.00 11.30 H new ATOM 0 HG13 VAL A 12 15.073 -12.042 -5.004 1.00 11.30 H new ATOM 0 HG21 VAL A 12 13.285 -14.491 -4.433 1.00 42.22 H new ATOM 0 HG22 VAL A 12 13.236 -13.572 -5.956 1.00 42.22 H new ATOM 0 HG23 VAL A 12 13.526 -15.328 -5.985 1.00 42.22 H new ATOM 166 N GLN A 13 14.398 -15.236 -8.285 1.00 62.24 N ATOM 167 CA GLN A 13 13.974 -16.369 -9.100 1.00 4.12 C ATOM 168 C GLN A 13 15.115 -16.859 -9.986 1.00 55.24 C ATOM 169 O GLN A 13 15.196 -18.043 -10.312 1.00 54.33 O ATOM 170 CB GLN A 13 12.772 -15.982 -9.962 1.00 73.34 C ATOM 171 CG GLN A 13 11.482 -15.828 -9.173 1.00 75.23 C ATOM 172 CD GLN A 13 10.480 -16.926 -9.472 1.00 71.22 C ATOM 173 OE1 GLN A 13 9.995 -17.604 -8.566 1.00 4.05 O ATOM 174 NE2 GLN A 13 10.164 -17.108 -10.749 1.00 55.30 N ATOM 0 H GLN A 13 13.784 -14.423 -8.341 1.00 62.24 H new ATOM 0 HA GLN A 13 13.685 -17.179 -8.430 1.00 4.12 H new ATOM 0 HB2 GLN A 13 12.989 -15.044 -10.474 1.00 73.34 H new ATOM 0 HB3 GLN A 13 12.629 -16.740 -10.732 1.00 73.34 H new ATOM 0 HG2 GLN A 13 11.710 -15.830 -8.107 1.00 75.23 H new ATOM 0 HG3 GLN A 13 11.034 -14.861 -9.401 1.00 75.23 H new ATOM 0 HE21 GLN A 13 10.590 -16.523 -11.468 1.00 55.30 H new ATOM 0 HE22 GLN A 13 9.495 -17.832 -11.011 1.00 55.30 H new ATOM 183 N ALA A 14 15.993 -15.940 -10.374 1.00 1.13 N ATOM 184 CA ALA A 14 17.129 -16.279 -11.221 1.00 45.22 C ATOM 185 C ALA A 14 18.432 -15.752 -10.629 1.00 63.30 C ATOM 186 O ALA A 14 19.418 -15.565 -11.342 1.00 11.34 O ATOM 187 CB ALA A 14 16.924 -15.727 -12.624 1.00 64.34 C ATOM 0 H ALA A 14 15.939 -14.955 -10.115 1.00 1.13 H new ATOM 0 HA ALA A 14 17.198 -17.365 -11.276 1.00 45.22 H new ATOM 0 HB1 ALA A 14 17.780 -15.988 -13.246 1.00 64.34 H new ATOM 0 HB2 ALA A 14 16.019 -16.155 -13.055 1.00 64.34 H new ATOM 0 HB3 ALA A 14 16.826 -14.642 -12.578 1.00 64.34 H new ATOM 193 N ALA A 15 18.429 -15.515 -9.321 1.00 62.04 N ATOM 194 CA ALA A 15 19.612 -15.011 -8.634 1.00 35.34 C ATOM 195 C ALA A 15 19.863 -15.779 -7.340 1.00 61.03 C ATOM 196 O ALA A 15 20.986 -16.204 -7.069 1.00 73.13 O ATOM 197 CB ALA A 15 19.462 -13.525 -8.346 1.00 53.45 C ATOM 0 H ALA A 15 17.621 -15.664 -8.716 1.00 62.04 H new ATOM 0 HA ALA A 15 20.472 -15.158 -9.287 1.00 35.34 H new ATOM 0 HB1 ALA A 15 20.353 -13.162 -7.833 1.00 53.45 H new ATOM 0 HB2 ALA A 15 19.338 -12.983 -9.284 1.00 53.45 H new ATOM 0 HB3 ALA A 15 18.588 -13.363 -7.715 1.00 53.45 H new ATOM 203 N GLN A 16 18.812 -15.952 -6.546 1.00 55.10 N ATOM 204 CA GLN A 16 18.920 -16.668 -5.280 1.00 43.53 C ATOM 205 C GLN A 16 19.862 -15.943 -4.324 1.00 42.14 C ATOM 206 O GLN A 16 20.642 -16.573 -3.611 1.00 32.13 O ATOM 207 CB GLN A 16 19.415 -18.095 -5.518 1.00 62.23 C ATOM 208 CG GLN A 16 18.652 -18.830 -6.609 1.00 1.24 C ATOM 209 CD GLN A 16 18.804 -20.335 -6.514 1.00 61.23 C ATOM 210 OE1 GLN A 16 19.893 -20.845 -6.250 1.00 30.54 O ATOM 211 NE2 GLN A 16 17.710 -21.056 -6.731 1.00 12.43 N ATOM 0 H GLN A 16 17.876 -15.606 -6.757 1.00 55.10 H new ATOM 0 HA GLN A 16 17.930 -16.706 -4.827 1.00 43.53 H new ATOM 0 HB2 GLN A 16 20.472 -18.065 -5.783 1.00 62.23 H new ATOM 0 HB3 GLN A 16 19.335 -18.658 -4.588 1.00 62.23 H new ATOM 0 HG2 GLN A 16 17.595 -18.571 -6.546 1.00 1.24 H new ATOM 0 HG3 GLN A 16 19.005 -18.494 -7.584 1.00 1.24 H new ATOM 0 HE21 GLN A 16 16.828 -20.592 -6.947 1.00 12.43 H new ATOM 0 HE22 GLN A 16 17.752 -22.074 -6.682 1.00 12.43 H new ATOM 220 N GLN A 17 19.784 -14.616 -4.317 1.00 21.10 N ATOM 221 CA GLN A 17 20.631 -13.806 -3.449 1.00 61.32 C ATOM 222 C GLN A 17 22.102 -13.973 -3.815 1.00 23.34 C ATOM 223 O GLN A 17 22.970 -14.009 -2.941 1.00 75.20 O ATOM 224 CB GLN A 17 20.411 -14.189 -1.985 1.00 15.13 C ATOM 225 CG GLN A 17 18.945 -14.344 -1.610 1.00 43.24 C ATOM 226 CD GLN A 17 18.746 -14.610 -0.131 1.00 52.43 C ATOM 227 OE1 GLN A 17 19.669 -14.455 0.669 1.00 14.52 O ATOM 228 NE2 GLN A 17 17.536 -15.012 0.240 1.00 22.32 N ATOM 0 H GLN A 17 19.144 -14.079 -4.902 1.00 21.10 H new ATOM 0 HA GLN A 17 20.357 -12.760 -3.589 1.00 61.32 H new ATOM 0 HB2 GLN A 17 20.931 -15.125 -1.781 1.00 15.13 H new ATOM 0 HB3 GLN A 17 20.862 -13.429 -1.347 1.00 15.13 H new ATOM 0 HG2 GLN A 17 18.405 -13.439 -1.888 1.00 43.24 H new ATOM 0 HG3 GLN A 17 18.512 -15.163 -2.184 1.00 43.24 H new ATOM 0 HE21 GLN A 17 16.801 -15.127 -0.457 1.00 22.32 H new ATOM 0 HE22 GLN A 17 17.342 -15.206 1.222 1.00 22.32 H new ATOM 237 N HIS A 18 22.377 -14.076 -5.111 1.00 41.52 N ATOM 238 CA HIS A 18 23.744 -14.239 -5.592 1.00 43.34 C ATOM 239 C HIS A 18 24.217 -12.984 -6.321 1.00 61.31 C ATOM 240 O HIS A 18 25.132 -12.298 -5.866 1.00 2.02 O ATOM 241 CB HIS A 18 23.839 -15.449 -6.522 1.00 3.10 C ATOM 242 CG HIS A 18 25.184 -15.608 -7.162 1.00 71.41 C ATOM 243 ND1 HIS A 18 25.473 -15.150 -8.430 1.00 10.31 N ATOM 244 CD2 HIS A 18 26.322 -16.179 -6.701 1.00 53.24 C ATOM 245 CE1 HIS A 18 26.730 -15.432 -8.722 1.00 71.51 C ATOM 246 NE2 HIS A 18 27.267 -16.057 -7.690 1.00 4.45 N ATOM 0 H HIS A 18 21.671 -14.049 -5.847 1.00 41.52 H new ATOM 0 HA HIS A 18 24.390 -14.402 -4.729 1.00 43.34 H new ATOM 0 HB2 HIS A 18 23.606 -16.351 -5.956 1.00 3.10 H new ATOM 0 HB3 HIS A 18 23.083 -15.358 -7.302 1.00 3.10 H new ATOM 0 HD2 HIS A 18 26.461 -16.644 -5.736 1.00 53.24 H new ATOM 0 HE1 HIS A 18 27.233 -15.192 -9.647 1.00 71.51 H new ATOM 0 HE2 HIS A 18 28.228 -16.394 -7.636 1.00 4.45 H new ATOM 254 N ASP A 19 23.588 -12.692 -7.454 1.00 43.11 N ATOM 255 CA ASP A 19 23.944 -11.520 -8.246 1.00 25.12 C ATOM 256 C ASP A 19 23.851 -10.249 -7.407 1.00 64.13 C ATOM 257 O ASP A 19 24.646 -9.324 -7.574 1.00 40.13 O ATOM 258 CB ASP A 19 23.032 -11.408 -9.468 1.00 41.52 C ATOM 259 CG ASP A 19 23.338 -10.183 -10.308 1.00 15.33 C ATOM 260 OD1 ASP A 19 22.746 -9.116 -10.038 1.00 43.15 O ATOM 261 OD2 ASP A 19 24.168 -10.291 -11.233 1.00 44.44 O ATOM 0 H ASP A 19 22.829 -13.250 -7.845 1.00 43.11 H new ATOM 0 HA ASP A 19 24.974 -11.637 -8.582 1.00 25.12 H new ATOM 0 HB2 ASP A 19 23.140 -12.302 -10.082 1.00 41.52 H new ATOM 0 HB3 ASP A 19 21.993 -11.370 -9.140 1.00 41.52 H new ATOM 266 N SER A 20 22.875 -10.211 -6.506 1.00 41.11 N ATOM 267 CA SER A 20 22.675 -9.051 -5.645 1.00 31.42 C ATOM 268 C SER A 20 23.940 -8.740 -4.850 1.00 53.15 C ATOM 269 O SER A 20 24.207 -7.586 -4.514 1.00 31.33 O ATOM 270 CB SER A 20 21.506 -9.296 -4.689 1.00 13.52 C ATOM 271 OG SER A 20 21.743 -10.429 -3.872 1.00 2.22 O ATOM 0 H SER A 20 22.211 -10.970 -6.353 1.00 41.11 H new ATOM 0 HA SER A 20 22.445 -8.194 -6.278 1.00 31.42 H new ATOM 0 HB2 SER A 20 21.355 -8.417 -4.062 1.00 13.52 H new ATOM 0 HB3 SER A 20 20.589 -9.441 -5.261 1.00 13.52 H new ATOM 0 HG SER A 20 20.982 -10.563 -3.269 1.00 2.22 H new ATOM 277 N VAL A 21 24.715 -9.778 -4.554 1.00 4.10 N ATOM 278 CA VAL A 21 25.953 -9.617 -3.800 1.00 50.32 C ATOM 279 C VAL A 21 26.992 -8.846 -4.607 1.00 73.34 C ATOM 280 O VAL A 21 27.840 -8.151 -4.047 1.00 74.41 O ATOM 281 CB VAL A 21 26.543 -10.980 -3.392 1.00 43.34 C ATOM 282 CG1 VAL A 21 27.757 -10.789 -2.496 1.00 21.33 C ATOM 283 CG2 VAL A 21 25.489 -11.832 -2.702 1.00 53.44 C ATOM 0 H VAL A 21 24.508 -10.739 -4.825 1.00 4.10 H new ATOM 0 HA VAL A 21 25.705 -9.053 -2.901 1.00 50.32 H new ATOM 0 HB VAL A 21 26.865 -11.502 -4.293 1.00 43.34 H new ATOM 0 HG11 VAL A 21 28.161 -11.763 -2.218 1.00 21.33 H new ATOM 0 HG12 VAL A 21 28.518 -10.220 -3.030 1.00 21.33 H new ATOM 0 HG13 VAL A 21 27.464 -10.247 -1.597 1.00 21.33 H new ATOM 0 HG21 VAL A 21 25.924 -12.791 -2.421 1.00 53.44 H new ATOM 0 HG22 VAL A 21 25.134 -11.319 -1.808 1.00 53.44 H new ATOM 0 HG23 VAL A 21 24.653 -11.998 -3.382 1.00 53.44 H new ATOM 293 N LYS A 22 26.920 -8.974 -5.928 1.00 50.51 N ATOM 294 CA LYS A 22 27.853 -8.288 -6.815 1.00 75.30 C ATOM 295 C LYS A 22 27.301 -6.931 -7.241 1.00 22.23 C ATOM 296 O LYS A 22 28.058 -6.022 -7.582 1.00 42.52 O ATOM 297 CB LYS A 22 28.137 -9.145 -8.051 1.00 32.45 C ATOM 298 CG LYS A 22 29.039 -10.335 -7.771 1.00 34.20 C ATOM 299 CD LYS A 22 29.531 -10.976 -9.058 1.00 23.04 C ATOM 300 CE LYS A 22 28.551 -12.019 -9.572 1.00 12.11 C ATOM 301 NZ LYS A 22 28.897 -12.476 -10.946 1.00 64.11 N ATOM 0 H LYS A 22 26.225 -9.546 -6.408 1.00 50.51 H new ATOM 0 HA LYS A 22 28.783 -8.128 -6.269 1.00 75.30 H new ATOM 0 HB2 LYS A 22 27.192 -9.504 -8.459 1.00 32.45 H new ATOM 0 HB3 LYS A 22 28.599 -8.522 -8.817 1.00 32.45 H new ATOM 0 HG2 LYS A 22 29.892 -10.013 -7.174 1.00 34.20 H new ATOM 0 HG3 LYS A 22 28.497 -11.073 -7.180 1.00 34.20 H new ATOM 0 HD2 LYS A 22 29.676 -10.207 -9.816 1.00 23.04 H new ATOM 0 HD3 LYS A 22 30.502 -11.441 -8.886 1.00 23.04 H new ATOM 0 HE2 LYS A 22 28.543 -12.874 -8.896 1.00 12.11 H new ATOM 0 HE3 LYS A 22 27.544 -11.603 -9.571 1.00 12.11 H new ATOM 0 HZ1 LYS A 22 28.205 -13.186 -11.260 1.00 64.11 H new ATOM 0 HZ2 LYS A 22 28.880 -11.665 -11.596 1.00 64.11 H new ATOM 0 HZ3 LYS A 22 29.848 -12.897 -10.943 1.00 64.11 H new ATOM 315 N LEU A 23 25.979 -6.801 -7.217 1.00 24.02 N ATOM 316 CA LEU A 23 25.326 -5.554 -7.599 1.00 4.31 C ATOM 317 C LEU A 23 23.956 -5.433 -6.941 1.00 12.35 C ATOM 318 O LEU A 23 22.987 -6.048 -7.383 1.00 53.33 O ATOM 319 CB LEU A 23 25.183 -5.475 -9.120 1.00 21.22 C ATOM 320 CG LEU A 23 25.115 -4.069 -9.716 1.00 2.31 C ATOM 321 CD1 LEU A 23 23.875 -3.339 -9.223 1.00 70.42 C ATOM 322 CD2 LEU A 23 26.371 -3.282 -9.371 1.00 2.05 C ATOM 0 H LEU A 23 25.338 -7.544 -6.937 1.00 24.02 H new ATOM 0 HA LEU A 23 25.948 -4.727 -7.255 1.00 4.31 H new ATOM 0 HB2 LEU A 23 26.025 -5.999 -9.572 1.00 21.22 H new ATOM 0 HB3 LEU A 23 24.281 -6.014 -9.408 1.00 21.22 H new ATOM 0 HG LEU A 23 25.052 -4.158 -10.801 1.00 2.31 H new ATOM 0 HD11 LEU A 23 23.844 -2.340 -9.658 1.00 70.42 H new ATOM 0 HD12 LEU A 23 22.984 -3.892 -9.521 1.00 70.42 H new ATOM 0 HD13 LEU A 23 23.907 -3.261 -8.136 1.00 70.42 H new ATOM 0 HD21 LEU A 23 26.305 -2.284 -9.803 1.00 2.05 H new ATOM 0 HD22 LEU A 23 26.465 -3.203 -8.288 1.00 2.05 H new ATOM 0 HD23 LEU A 23 27.244 -3.795 -9.774 1.00 2.05 H new ATOM 334 N GLY A 24 23.882 -4.633 -5.881 1.00 24.14 N ATOM 335 CA GLY A 24 22.626 -4.444 -5.180 1.00 32.03 C ATOM 336 C GLY A 24 22.809 -4.346 -3.678 1.00 75.41 C ATOM 337 O GLY A 24 22.526 -5.296 -2.947 1.00 22.30 O ATOM 0 H GLY A 24 24.670 -4.113 -5.496 1.00 24.14 H new ATOM 0 HA2 GLY A 24 22.143 -3.537 -5.544 1.00 32.03 H new ATOM 0 HA3 GLY A 24 21.958 -5.274 -5.408 1.00 32.03 H new ATOM 341 N THR A 25 23.284 -3.195 -3.215 1.00 2.50 N ATOM 342 CA THR A 25 23.507 -2.977 -1.791 1.00 42.03 C ATOM 343 C THR A 25 22.187 -2.891 -1.035 1.00 13.43 C ATOM 344 O THR A 25 22.083 -3.343 0.105 1.00 33.23 O ATOM 345 CB THR A 25 24.315 -1.690 -1.539 1.00 42.15 C ATOM 346 OG1 THR A 25 24.503 -1.496 -0.133 1.00 73.51 O ATOM 347 CG2 THR A 25 23.607 -0.481 -2.133 1.00 32.53 C ATOM 0 H THR A 25 23.522 -2.398 -3.806 1.00 2.50 H new ATOM 0 HA THR A 25 24.077 -3.832 -1.426 1.00 42.03 H new ATOM 0 HB THR A 25 25.286 -1.797 -2.023 1.00 42.15 H new ATOM 0 HG1 THR A 25 25.019 -0.677 0.018 1.00 73.51 H new ATOM 0 HG21 THR A 25 24.196 0.416 -1.942 1.00 32.53 H new ATOM 0 HG22 THR A 25 23.493 -0.618 -3.208 1.00 32.53 H new ATOM 0 HG23 THR A 25 22.624 -0.373 -1.674 1.00 32.53 H new ATOM 355 N SER A 26 21.179 -2.307 -1.676 1.00 64.14 N ATOM 356 CA SER A 26 19.865 -2.159 -1.062 1.00 43.20 C ATOM 357 C SER A 26 19.027 -3.418 -1.261 1.00 41.15 C ATOM 358 O SER A 26 17.860 -3.468 -0.872 1.00 2.14 O ATOM 359 CB SER A 26 19.137 -0.949 -1.651 1.00 61.12 C ATOM 360 OG SER A 26 19.988 0.183 -1.702 1.00 52.04 O ATOM 0 H SER A 26 21.248 -1.929 -2.621 1.00 64.14 H new ATOM 0 HA SER A 26 20.006 -2.004 0.008 1.00 43.20 H new ATOM 0 HB2 SER A 26 18.782 -1.187 -2.654 1.00 61.12 H new ATOM 0 HB3 SER A 26 18.258 -0.720 -1.048 1.00 61.12 H new ATOM 0 HG SER A 26 19.500 0.942 -2.084 1.00 52.04 H new ATOM 366 N ILE A 27 19.631 -4.432 -1.871 1.00 71.41 N ATOM 367 CA ILE A 27 18.942 -5.692 -2.122 1.00 35.03 C ATOM 368 C ILE A 27 19.414 -6.778 -1.161 1.00 12.22 C ATOM 369 O ILE A 27 18.607 -7.425 -0.493 1.00 51.10 O ATOM 370 CB ILE A 27 19.157 -6.174 -3.569 1.00 0.53 C ATOM 371 CG1 ILE A 27 19.308 -4.977 -4.510 1.00 61.13 C ATOM 372 CG2 ILE A 27 18.001 -7.059 -4.010 1.00 22.12 C ATOM 373 CD1 ILE A 27 18.125 -4.035 -4.485 1.00 1.34 C ATOM 0 H ILE A 27 20.596 -4.406 -2.201 1.00 71.41 H new ATOM 0 HA ILE A 27 17.880 -5.507 -1.964 1.00 35.03 H new ATOM 0 HB ILE A 27 20.074 -6.762 -3.609 1.00 0.53 H new ATOM 0 HG12 ILE A 27 20.208 -4.424 -4.240 1.00 61.13 H new ATOM 0 HG13 ILE A 27 19.451 -5.341 -5.527 1.00 61.13 H new ATOM 0 HG21 ILE A 27 18.168 -7.392 -5.035 1.00 22.12 H new ATOM 0 HG22 ILE A 27 17.936 -7.926 -3.353 1.00 22.12 H new ATOM 0 HG23 ILE A 27 17.070 -6.494 -3.959 1.00 22.12 H new ATOM 0 HD11 ILE A 27 18.302 -3.211 -5.176 1.00 1.34 H new ATOM 0 HD12 ILE A 27 17.225 -4.573 -4.784 1.00 1.34 H new ATOM 0 HD13 ILE A 27 17.994 -3.642 -3.477 1.00 1.34 H new ATOM 385 N VAL A 28 20.727 -6.971 -1.095 1.00 22.54 N ATOM 386 CA VAL A 28 21.308 -7.977 -0.213 1.00 3.10 C ATOM 387 C VAL A 28 20.937 -7.713 1.242 1.00 41.41 C ATOM 388 O VAL A 28 20.973 -8.617 2.077 1.00 41.15 O ATOM 389 CB VAL A 28 22.843 -8.016 -0.341 1.00 33.21 C ATOM 390 CG1 VAL A 28 23.252 -8.248 -1.787 1.00 64.23 C ATOM 391 CG2 VAL A 28 23.455 -6.731 0.196 1.00 73.04 C ATOM 0 H VAL A 28 21.409 -6.444 -1.641 1.00 22.54 H new ATOM 0 HA VAL A 28 20.900 -8.940 -0.520 1.00 3.10 H new ATOM 0 HB VAL A 28 23.219 -8.847 0.255 1.00 33.21 H new ATOM 0 HG11 VAL A 28 24.339 -8.273 -1.858 1.00 64.23 H new ATOM 0 HG12 VAL A 28 22.844 -9.198 -2.133 1.00 64.23 H new ATOM 0 HG13 VAL A 28 22.866 -7.440 -2.408 1.00 64.23 H new ATOM 0 HG21 VAL A 28 24.540 -6.776 0.098 1.00 73.04 H new ATOM 0 HG22 VAL A 28 23.074 -5.882 -0.371 1.00 73.04 H new ATOM 0 HG23 VAL A 28 23.190 -6.613 1.247 1.00 73.04 H new ATOM 401 N ASP A 29 20.580 -6.468 1.539 1.00 61.03 N ATOM 402 CA ASP A 29 20.200 -6.084 2.893 1.00 22.03 C ATOM 403 C ASP A 29 18.687 -6.157 3.075 1.00 63.13 C ATOM 404 O ASP A 29 18.130 -5.536 3.980 1.00 3.33 O ATOM 405 CB ASP A 29 20.696 -4.671 3.204 1.00 51.34 C ATOM 406 CG ASP A 29 22.208 -4.589 3.269 1.00 23.01 C ATOM 407 OD1 ASP A 29 22.771 -3.593 2.768 1.00 3.11 O ATOM 408 OD2 ASP A 29 22.829 -5.521 3.822 1.00 10.31 O ATOM 0 H ASP A 29 20.546 -5.708 0.860 1.00 61.03 H new ATOM 0 HA ASP A 29 20.665 -6.785 3.586 1.00 22.03 H new ATOM 0 HB2 ASP A 29 20.330 -3.985 2.440 1.00 51.34 H new ATOM 0 HB3 ASP A 29 20.276 -4.343 4.155 1.00 51.34 H new ATOM 413 N ILE A 30 18.029 -6.919 2.208 1.00 53.43 N ATOM 414 CA ILE A 30 16.581 -7.072 2.273 1.00 73.43 C ATOM 415 C ILE A 30 16.189 -8.541 2.396 1.00 12.10 C ATOM 416 O ILE A 30 15.213 -8.880 3.066 1.00 62.21 O ATOM 417 CB ILE A 30 15.895 -6.472 1.031 1.00 35.14 C ATOM 418 CG1 ILE A 30 16.176 -4.971 0.942 1.00 45.11 C ATOM 419 CG2 ILE A 30 14.396 -6.733 1.076 1.00 24.40 C ATOM 420 CD1 ILE A 30 15.614 -4.180 2.102 1.00 74.10 C ATOM 0 H ILE A 30 18.475 -7.440 1.453 1.00 53.43 H new ATOM 0 HA ILE A 30 16.246 -6.533 3.159 1.00 73.43 H new ATOM 0 HB ILE A 30 16.302 -6.953 0.141 1.00 35.14 H new ATOM 0 HG12 ILE A 30 17.254 -4.814 0.894 1.00 45.11 H new ATOM 0 HG13 ILE A 30 15.756 -4.586 0.013 1.00 45.11 H new ATOM 0 HG21 ILE A 30 13.925 -6.303 0.192 1.00 24.40 H new ATOM 0 HG22 ILE A 30 14.214 -7.808 1.098 1.00 24.40 H new ATOM 0 HG23 ILE A 30 13.974 -6.275 1.971 1.00 24.40 H new ATOM 0 HD11 ILE A 30 15.852 -3.124 1.972 1.00 74.10 H new ATOM 0 HD12 ILE A 30 14.532 -4.307 2.138 1.00 74.10 H new ATOM 0 HD13 ILE A 30 16.053 -4.538 3.033 1.00 74.10 H new ATOM 432 N VAL A 31 16.957 -9.409 1.746 1.00 22.43 N ATOM 433 CA VAL A 31 16.693 -10.843 1.785 1.00 14.32 C ATOM 434 C VAL A 31 17.165 -11.453 3.100 1.00 71.21 C ATOM 435 O VAL A 31 16.616 -12.451 3.565 1.00 35.14 O ATOM 436 CB VAL A 31 17.381 -11.572 0.616 1.00 31.55 C ATOM 437 CG1 VAL A 31 16.812 -11.105 -0.714 1.00 73.24 C ATOM 438 CG2 VAL A 31 18.886 -11.357 0.667 1.00 20.40 C ATOM 0 H VAL A 31 17.767 -9.145 1.186 1.00 22.43 H new ATOM 0 HA VAL A 31 15.614 -10.969 1.697 1.00 14.32 H new ATOM 0 HB VAL A 31 17.186 -12.640 0.711 1.00 31.55 H new ATOM 0 HG11 VAL A 31 17.311 -11.631 -1.528 1.00 73.24 H new ATOM 0 HG12 VAL A 31 15.743 -11.316 -0.747 1.00 73.24 H new ATOM 0 HG13 VAL A 31 16.974 -10.033 -0.823 1.00 73.24 H new ATOM 0 HG21 VAL A 31 19.357 -11.879 -0.166 1.00 20.40 H new ATOM 0 HG22 VAL A 31 19.104 -10.291 0.597 1.00 20.40 H new ATOM 0 HG23 VAL A 31 19.278 -11.746 1.607 1.00 20.40 H new ATOM 448 N ALA A 32 18.187 -10.846 3.694 1.00 30.34 N ATOM 449 CA ALA A 32 18.732 -11.328 4.957 1.00 20.53 C ATOM 450 C ALA A 32 18.384 -10.383 6.102 1.00 35.41 C ATOM 451 O ALA A 32 18.050 -10.822 7.202 1.00 72.21 O ATOM 452 CB ALA A 32 20.240 -11.498 4.851 1.00 43.12 C ATOM 0 H ALA A 32 18.654 -10.020 3.321 1.00 30.34 H new ATOM 0 HA ALA A 32 18.282 -12.297 5.171 1.00 20.53 H new ATOM 0 HB1 ALA A 32 20.633 -11.858 5.802 1.00 43.12 H new ATOM 0 HB2 ALA A 32 20.471 -12.218 4.066 1.00 43.12 H new ATOM 0 HB3 ALA A 32 20.698 -10.539 4.609 1.00 43.12 H new ATOM 458 N ASN A 33 18.464 -9.084 5.836 1.00 41.32 N ATOM 459 CA ASN A 33 18.158 -8.076 6.845 1.00 22.31 C ATOM 460 C ASN A 33 16.683 -7.690 6.798 1.00 30.04 C ATOM 461 O ASN A 33 15.953 -7.867 7.773 1.00 71.13 O ATOM 462 CB ASN A 33 19.029 -6.835 6.637 1.00 33.42 C ATOM 463 CG ASN A 33 20.324 -6.900 7.423 1.00 10.53 C ATOM 464 OD1 ASN A 33 20.556 -7.840 8.184 1.00 53.43 O ATOM 465 ND2 ASN A 33 21.176 -5.897 7.243 1.00 54.30 N ATOM 0 H ASN A 33 18.738 -8.704 4.930 1.00 41.32 H new ATOM 0 HA ASN A 33 18.373 -8.502 7.825 1.00 22.31 H new ATOM 0 HB2 ASN A 33 19.256 -6.727 5.576 1.00 33.42 H new ATOM 0 HB3 ASN A 33 18.470 -5.948 6.935 1.00 33.42 H new ATOM 0 HD21 ASN A 33 22.064 -5.885 7.745 1.00 54.30 H new ATOM 0 HD22 ASN A 33 20.943 -5.138 6.602 1.00 54.30 H new ATOM 472 N GLY A 34 16.251 -7.161 5.657 1.00 31.34 N ATOM 473 CA GLY A 34 14.865 -6.759 5.504 1.00 1.43 C ATOM 474 C GLY A 34 13.897 -7.882 5.816 1.00 30.52 C ATOM 475 O GLY A 34 12.747 -7.638 6.181 1.00 51.22 O ATOM 0 H GLY A 34 16.836 -7.004 4.836 1.00 31.34 H new ATOM 0 HA2 GLY A 34 14.660 -5.914 6.162 1.00 1.43 H new ATOM 0 HA3 GLY A 34 14.700 -6.415 4.483 1.00 1.43 H new ATOM 479 N VAL A 35 14.362 -9.119 5.671 1.00 31.42 N ATOM 480 CA VAL A 35 13.529 -10.286 5.939 1.00 11.54 C ATOM 481 C VAL A 35 13.150 -10.363 7.414 1.00 12.41 C ATOM 482 O VAL A 35 12.127 -10.944 7.773 1.00 30.23 O ATOM 483 CB VAL A 35 14.242 -11.590 5.535 1.00 11.41 C ATOM 484 CG1 VAL A 35 15.444 -11.842 6.433 1.00 54.32 C ATOM 485 CG2 VAL A 35 13.274 -12.762 5.584 1.00 63.44 C ATOM 0 H VAL A 35 15.311 -9.339 5.369 1.00 31.42 H new ATOM 0 HA VAL A 35 12.626 -10.174 5.339 1.00 11.54 H new ATOM 0 HB VAL A 35 14.600 -11.486 4.511 1.00 11.41 H new ATOM 0 HG11 VAL A 35 15.935 -12.768 6.132 1.00 54.32 H new ATOM 0 HG12 VAL A 35 16.146 -11.013 6.343 1.00 54.32 H new ATOM 0 HG13 VAL A 35 15.113 -11.926 7.468 1.00 54.32 H new ATOM 0 HG21 VAL A 35 13.794 -13.676 5.296 1.00 63.44 H new ATOM 0 HG22 VAL A 35 12.885 -12.870 6.596 1.00 63.44 H new ATOM 0 HG23 VAL A 35 12.449 -12.581 4.895 1.00 63.44 H new ATOM 495 N GLY A 36 13.982 -9.771 8.265 1.00 2.34 N ATOM 496 CA GLY A 36 13.717 -9.783 9.692 1.00 20.31 C ATOM 497 C GLY A 36 12.425 -9.075 10.048 1.00 71.11 C ATOM 498 O GLY A 36 11.876 -9.276 11.132 1.00 4.14 O ATOM 0 H GLY A 36 14.835 -9.283 7.992 1.00 2.34 H new ATOM 0 HA2 GLY A 36 13.670 -10.815 10.041 1.00 20.31 H new ATOM 0 HA3 GLY A 36 14.545 -9.306 10.216 1.00 20.31 H new ATOM 502 N LEU A 37 11.937 -8.243 9.134 1.00 4.05 N ATOM 503 CA LEU A 37 10.702 -7.500 9.358 1.00 73.42 C ATOM 504 C LEU A 37 9.483 -8.379 9.094 1.00 22.34 C ATOM 505 O LEU A 37 8.444 -8.227 9.738 1.00 72.23 O ATOM 506 CB LEU A 37 10.657 -6.264 8.458 1.00 10.13 C ATOM 507 CG LEU A 37 11.305 -4.999 9.023 1.00 34.23 C ATOM 508 CD1 LEU A 37 12.775 -5.242 9.325 1.00 3.30 C ATOM 509 CD2 LEU A 37 11.142 -3.838 8.054 1.00 53.25 C ATOM 0 H LEU A 37 12.378 -8.066 8.231 1.00 4.05 H new ATOM 0 HA LEU A 37 10.681 -7.184 10.401 1.00 73.42 H new ATOM 0 HB2 LEU A 37 11.145 -6.508 7.515 1.00 10.13 H new ATOM 0 HB3 LEU A 37 9.614 -6.043 8.230 1.00 10.13 H new ATOM 0 HG LEU A 37 10.802 -4.741 9.955 1.00 34.23 H new ATOM 0 HD11 LEU A 37 13.219 -4.331 9.726 1.00 3.30 H new ATOM 0 HD12 LEU A 37 12.868 -6.044 10.057 1.00 3.30 H new ATOM 0 HD13 LEU A 37 13.293 -5.525 8.409 1.00 3.30 H new ATOM 0 HD21 LEU A 37 11.609 -2.946 8.473 1.00 53.25 H new ATOM 0 HD22 LEU A 37 11.618 -4.086 7.106 1.00 53.25 H new ATOM 0 HD23 LEU A 37 10.081 -3.648 7.889 1.00 53.25 H new