USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 GLN : amide:sc= 0 X(o=-2,f=-2) USER MOD Set 1.2: A 9 HIS : no HD1:sc= -2.04 K(o=-2,f=-2.7!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0574 X(o=-0.057,f=-0.51) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.027 USER MOD Single : A 18 HIS : no HD1:sc= -1.5 K(o=-1.5,f=-3.8!) USER MOD Single : A 19 ASN : amide:sc= -0.0583 K(o=-0.058,f=-1.9!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -157:sc=-0.00628 (180deg=-0.412) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -1.5 F(o=-3.9!,f=-1.5) USER MOD Single : A 30 SER OG : rot 120:sc= -0.796 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -152:sc= -0.433 (180deg=-0.91) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -54.394 13.154 -7.391 1.00 0.00 N ATOM 2 CA ALA A 1 -53.113 13.429 -6.691 1.00 0.00 C ATOM 3 C ALA A 1 -53.128 12.852 -5.280 1.00 0.00 C ATOM 4 O ALA A 1 -53.908 13.283 -4.430 1.00 0.00 O ATOM 5 CB ALA A 1 -52.848 14.926 -6.646 1.00 0.00 C ATOM 0 H1 ALA A 1 -54.359 13.557 -8.349 1.00 0.00 H new ATOM 0 H2 ALA A 1 -54.543 12.126 -7.452 1.00 0.00 H new ATOM 0 H3 ALA A 1 -55.178 13.586 -6.862 1.00 0.00 H new ATOM 0 HA ALA A 1 -52.310 12.945 -7.248 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -51.906 15.113 -6.130 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -52.789 15.316 -7.662 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -53.659 15.423 -6.113 1.00 0.00 H new ATOM 13 N ILE A 2 -52.260 11.876 -5.036 1.00 0.00 N ATOM 14 CA ILE A 2 -52.172 11.241 -3.726 1.00 0.00 C ATOM 15 C ILE A 2 -51.180 11.969 -2.827 1.00 0.00 C ATOM 16 O ILE A 2 -50.127 12.416 -3.282 1.00 0.00 O ATOM 17 CB ILE A 2 -51.752 9.763 -3.844 1.00 0.00 C ATOM 18 CG1 ILE A 2 -52.605 9.049 -4.893 1.00 0.00 C ATOM 19 CG2 ILE A 2 -51.869 9.069 -2.495 1.00 0.00 C ATOM 20 CD1 ILE A 2 -54.090 9.103 -4.602 1.00 0.00 C ATOM 0 H ILE A 2 -51.608 11.507 -5.728 1.00 0.00 H new ATOM 0 HA ILE A 2 -53.166 11.294 -3.283 1.00 0.00 H new ATOM 0 HB ILE A 2 -50.710 9.722 -4.162 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -52.417 9.497 -5.869 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -52.293 8.007 -4.956 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -51.569 8.026 -2.595 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -51.221 9.565 -1.773 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -52.902 9.118 -2.149 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -54.634 8.577 -5.387 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -54.290 8.629 -3.641 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -54.417 10.142 -4.568 1.00 0.00 H new ATOM 32 N GLY A 3 -51.523 12.084 -1.548 1.00 0.00 N ATOM 33 CA GLY A 3 -50.650 12.759 -0.605 1.00 0.00 C ATOM 34 C GLY A 3 -49.846 11.788 0.238 1.00 0.00 C ATOM 35 O GLY A 3 -49.967 11.770 1.462 1.00 0.00 O ATOM 0 H GLY A 3 -52.389 11.722 -1.148 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -49.969 13.413 -1.149 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -51.248 13.394 0.049 1.00 0.00 H new ATOM 39 N ASN A 4 -49.022 10.979 -0.421 1.00 0.00 N ATOM 40 CA ASN A 4 -48.193 10.002 0.275 1.00 0.00 C ATOM 41 C ASN A 4 -46.715 10.354 0.146 1.00 0.00 C ATOM 42 O ASN A 4 -45.926 10.101 1.056 1.00 0.00 O ATOM 43 CB ASN A 4 -48.448 8.597 -0.282 1.00 0.00 C ATOM 44 CG ASN A 4 -49.320 7.762 0.635 1.00 0.00 C ATOM 45 OD1 ASN A 4 -50.170 8.289 1.353 1.00 0.00 O ATOM 46 ND2 ASN A 4 -49.111 6.452 0.618 1.00 0.00 N ATOM 0 H ASN A 4 -48.911 10.981 -1.435 1.00 0.00 H new ATOM 0 HA ASN A 4 -48.461 10.020 1.331 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -48.925 8.677 -1.259 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -47.495 8.090 -0.433 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -49.666 5.839 1.216 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -48.396 6.058 0.007 1.00 0.00 H new ATOM 53 N MET A 5 -46.347 10.932 -0.995 1.00 0.00 N ATOM 54 CA MET A 5 -44.972 11.316 -1.258 1.00 0.00 C ATOM 55 C MET A 5 -44.393 12.141 -0.109 1.00 0.00 C ATOM 56 O MET A 5 -44.505 13.367 -0.092 1.00 0.00 O ATOM 57 CB MET A 5 -44.891 12.110 -2.564 1.00 0.00 C ATOM 58 CG MET A 5 -43.800 11.623 -3.504 1.00 0.00 C ATOM 59 SD MET A 5 -42.170 11.622 -2.733 1.00 0.00 S ATOM 60 CE MET A 5 -41.115 11.489 -4.174 1.00 0.00 C ATOM 0 H MET A 5 -46.993 11.144 -1.756 1.00 0.00 H new ATOM 0 HA MET A 5 -44.381 10.405 -1.349 1.00 0.00 H new ATOM 0 HB2 MET A 5 -45.852 12.052 -3.075 1.00 0.00 H new ATOM 0 HB3 MET A 5 -44.716 13.160 -2.331 1.00 0.00 H new ATOM 0 HG2 MET A 5 -44.039 10.614 -3.841 1.00 0.00 H new ATOM 0 HG3 MET A 5 -43.779 12.258 -4.390 1.00 0.00 H new ATOM 0 HE1 MET A 5 -40.071 11.476 -3.861 1.00 0.00 H new ATOM 0 HE2 MET A 5 -41.345 10.568 -4.709 1.00 0.00 H new ATOM 0 HE3 MET A 5 -41.286 12.342 -4.830 1.00 0.00 H new ATOM 70 N GLU A 6 -43.774 11.459 0.849 1.00 0.00 N ATOM 71 CA GLU A 6 -43.177 12.123 2.002 1.00 0.00 C ATOM 72 C GLU A 6 -42.540 11.106 2.943 1.00 0.00 C ATOM 73 O GLU A 6 -42.607 11.246 4.165 1.00 0.00 O ATOM 74 CB GLU A 6 -44.232 12.938 2.753 1.00 0.00 C ATOM 75 CG GLU A 6 -43.695 14.231 3.347 1.00 0.00 C ATOM 76 CD GLU A 6 -44.774 15.278 3.537 1.00 0.00 C ATOM 77 OE1 GLU A 6 -45.592 15.463 2.610 1.00 0.00 O ATOM 78 OE2 GLU A 6 -44.803 15.913 4.612 1.00 0.00 O ATOM 0 H GLU A 6 -43.673 10.444 0.849 1.00 0.00 H new ATOM 0 HA GLU A 6 -42.400 12.796 1.640 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -45.050 13.173 2.072 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -44.649 12.327 3.553 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -43.227 14.018 4.308 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -42.917 14.630 2.696 1.00 0.00 H new ATOM 85 N GLN A 7 -41.925 10.078 2.367 1.00 0.00 N ATOM 86 CA GLN A 7 -41.281 9.033 3.151 1.00 0.00 C ATOM 87 C GLN A 7 -39.978 8.584 2.490 1.00 0.00 C ATOM 88 O GLN A 7 -39.872 8.565 1.263 1.00 0.00 O ATOM 89 CB GLN A 7 -42.228 7.843 3.309 1.00 0.00 C ATOM 90 CG GLN A 7 -42.303 7.301 4.726 1.00 0.00 C ATOM 91 CD GLN A 7 -43.627 6.627 5.023 1.00 0.00 C ATOM 92 OE1 GLN A 7 -43.981 5.626 4.400 1.00 0.00 O ATOM 93 NE2 GLN A 7 -44.370 7.173 5.978 1.00 0.00 N ATOM 0 H GLN A 7 -41.860 9.947 1.358 1.00 0.00 H new ATOM 0 HA GLN A 7 -41.044 9.436 4.136 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -43.227 8.141 2.991 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -41.906 7.044 2.641 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -41.494 6.588 4.881 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -42.149 8.117 5.432 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -44.039 8.003 6.470 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -45.272 6.763 6.220 1.00 0.00 H new ATOM 102 N PRO A 8 -38.967 8.213 3.295 1.00 0.00 N ATOM 103 CA PRO A 8 -37.671 7.761 2.775 1.00 0.00 C ATOM 104 C PRO A 8 -37.798 6.506 1.919 1.00 0.00 C ATOM 105 O PRO A 8 -37.630 5.388 2.407 1.00 0.00 O ATOM 106 CB PRO A 8 -36.853 7.466 4.040 1.00 0.00 C ATOM 107 CG PRO A 8 -37.862 7.293 5.122 1.00 0.00 C ATOM 108 CD PRO A 8 -39.002 8.201 4.766 1.00 0.00 C ATOM 0 HA PRO A 8 -37.214 8.507 2.125 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -36.248 6.568 3.918 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -36.168 8.283 4.266 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -38.193 6.256 5.186 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -37.442 7.554 6.093 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -39.952 7.824 5.144 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -38.868 9.200 5.181 1.00 0.00 H new ATOM 116 N HIS A 9 -38.095 6.698 0.638 1.00 0.00 N ATOM 117 CA HIS A 9 -38.244 5.584 -0.289 1.00 0.00 C ATOM 118 C HIS A 9 -37.080 5.535 -1.273 1.00 0.00 C ATOM 119 O HIS A 9 -36.287 4.593 -1.265 1.00 0.00 O ATOM 120 CB HIS A 9 -39.566 5.700 -1.050 1.00 0.00 C ATOM 121 CG HIS A 9 -40.772 5.471 -0.194 1.00 0.00 C ATOM 122 ND1 HIS A 9 -42.057 5.442 -0.694 1.00 0.00 N ATOM 123 CD2 HIS A 9 -40.885 5.260 1.140 1.00 0.00 C ATOM 124 CE1 HIS A 9 -42.907 5.224 0.293 1.00 0.00 C ATOM 125 NE2 HIS A 9 -42.223 5.109 1.415 1.00 0.00 N ATOM 0 H HIS A 9 -38.237 7.617 0.218 1.00 0.00 H new ATOM 0 HA HIS A 9 -38.246 4.660 0.290 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -39.632 6.691 -1.498 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -39.569 4.980 -1.868 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -40.075 5.218 1.853 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -43.980 5.152 0.198 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -42.622 4.936 2.337 1.00 0.00 H new ATOM 134 N MET A 10 -36.985 6.555 -2.119 1.00 0.00 N ATOM 135 CA MET A 10 -35.919 6.630 -3.110 1.00 0.00 C ATOM 136 C MET A 10 -35.238 7.995 -3.072 1.00 0.00 C ATOM 137 O MET A 10 -34.761 8.490 -4.093 1.00 0.00 O ATOM 138 CB MET A 10 -36.473 6.363 -4.510 1.00 0.00 C ATOM 139 CG MET A 10 -37.380 5.144 -4.582 1.00 0.00 C ATOM 140 SD MET A 10 -36.461 3.594 -4.549 1.00 0.00 S ATOM 141 CE MET A 10 -37.685 2.491 -3.846 1.00 0.00 C ATOM 0 H MET A 10 -37.634 7.342 -2.138 1.00 0.00 H new ATOM 0 HA MET A 10 -35.179 5.866 -2.869 1.00 0.00 H new ATOM 0 HB2 MET A 10 -37.028 7.239 -4.846 1.00 0.00 H new ATOM 0 HB3 MET A 10 -35.641 6.228 -5.202 1.00 0.00 H new ATOM 0 HG2 MET A 10 -38.079 5.166 -3.746 1.00 0.00 H new ATOM 0 HG3 MET A 10 -37.974 5.191 -5.495 1.00 0.00 H new ATOM 0 HE1 MET A 10 -37.266 1.489 -3.761 1.00 0.00 H new ATOM 0 HE2 MET A 10 -37.972 2.849 -2.857 1.00 0.00 H new ATOM 0 HE3 MET A 10 -38.563 2.464 -4.491 1.00 0.00 H new ATOM 151 N ASP A 11 -35.196 8.598 -1.888 1.00 0.00 N ATOM 152 CA ASP A 11 -34.574 9.905 -1.718 1.00 0.00 C ATOM 153 C ASP A 11 -33.287 9.795 -0.905 1.00 0.00 C ATOM 154 O ASP A 11 -33.021 10.617 -0.028 1.00 0.00 O ATOM 155 CB ASP A 11 -35.545 10.869 -1.033 1.00 0.00 C ATOM 156 CG ASP A 11 -36.819 11.072 -1.829 1.00 0.00 C ATOM 157 OD1 ASP A 11 -36.724 11.481 -3.007 1.00 0.00 O ATOM 158 OD2 ASP A 11 -37.910 10.821 -1.278 1.00 0.00 O ATOM 0 H ASP A 11 -35.586 8.202 -1.033 1.00 0.00 H new ATOM 0 HA ASP A 11 -34.325 10.293 -2.706 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -35.796 10.486 -0.044 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -35.054 11.831 -0.887 1.00 0.00 H new ATOM 163 N SER A 12 -32.492 8.772 -1.202 1.00 0.00 N ATOM 164 CA SER A 12 -31.232 8.554 -0.500 1.00 0.00 C ATOM 165 C SER A 12 -30.157 9.515 -0.998 1.00 0.00 C ATOM 166 O SER A 12 -29.489 9.251 -1.998 1.00 0.00 O ATOM 167 CB SER A 12 -30.766 7.109 -0.684 1.00 0.00 C ATOM 168 OG SER A 12 -31.858 6.253 -0.972 1.00 0.00 O ATOM 0 H SER A 12 -32.698 8.081 -1.924 1.00 0.00 H new ATOM 0 HA SER A 12 -31.398 8.743 0.561 1.00 0.00 H new ATOM 0 HB2 SER A 12 -30.038 7.059 -1.493 1.00 0.00 H new ATOM 0 HB3 SER A 12 -30.262 6.768 0.220 1.00 0.00 H new ATOM 0 HG SER A 12 -31.533 5.336 -1.087 1.00 0.00 H new ATOM 174 N ARG A 13 -29.995 10.630 -0.293 1.00 0.00 N ATOM 175 CA ARG A 13 -29.000 11.629 -0.665 1.00 0.00 C ATOM 176 C ARG A 13 -27.595 11.036 -0.633 1.00 0.00 C ATOM 177 O ARG A 13 -26.990 10.789 -1.675 1.00 0.00 O ATOM 178 CB ARG A 13 -29.082 12.834 0.277 1.00 0.00 C ATOM 179 CG ARG A 13 -30.418 13.556 0.225 1.00 0.00 C ATOM 180 CD ARG A 13 -30.340 14.814 -0.624 1.00 0.00 C ATOM 181 NE ARG A 13 -31.300 15.827 -0.193 1.00 0.00 N ATOM 182 CZ ARG A 13 -32.613 15.738 -0.394 1.00 0.00 C ATOM 183 NH1 ARG A 13 -33.126 14.684 -1.019 1.00 0.00 N ATOM 184 NH2 ARG A 13 -33.415 16.703 0.032 1.00 0.00 N ATOM 0 H ARG A 13 -30.539 10.864 0.538 1.00 0.00 H new ATOM 0 HA ARG A 13 -29.212 11.957 -1.683 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -28.899 12.500 1.298 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -28.288 13.537 0.024 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -31.178 12.888 -0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -30.731 13.817 1.236 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -29.332 15.225 -0.571 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -30.526 14.559 -1.667 1.00 0.00 H new ATOM 0 HE ARG A 13 -30.943 16.651 0.291 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -32.513 13.938 -1.348 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -34.133 14.621 -1.170 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -33.026 17.514 0.514 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -34.421 16.635 -0.122 1.00 0.00 H new ATOM 198 N ILE A 14 -27.080 10.810 0.572 1.00 0.00 N ATOM 199 CA ILE A 14 -25.750 10.245 0.742 1.00 0.00 C ATOM 200 C ILE A 14 -25.815 8.734 0.927 1.00 0.00 C ATOM 201 O ILE A 14 -26.858 8.188 1.284 1.00 0.00 O ATOM 202 CB ILE A 14 -25.024 10.866 1.952 1.00 0.00 C ATOM 203 CG1 ILE A 14 -25.151 12.390 1.927 1.00 0.00 C ATOM 204 CG2 ILE A 14 -23.560 10.453 1.962 1.00 0.00 C ATOM 205 CD1 ILE A 14 -24.514 13.031 0.714 1.00 0.00 C ATOM 0 H ILE A 14 -27.567 11.011 1.446 1.00 0.00 H new ATOM 0 HA ILE A 14 -25.192 10.476 -0.165 1.00 0.00 H new ATOM 0 HB ILE A 14 -25.493 10.496 2.864 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -26.207 12.659 1.957 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -24.692 12.799 2.827 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -23.062 10.900 2.822 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -23.489 9.367 2.025 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -23.079 10.796 1.046 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -24.643 14.112 0.764 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -23.451 12.793 0.693 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -24.989 12.650 -0.190 1.00 0.00 H new ATOM 217 N GLY A 15 -24.692 8.064 0.687 1.00 0.00 N ATOM 218 CA GLY A 15 -24.648 6.622 0.841 1.00 0.00 C ATOM 219 C GLY A 15 -23.555 5.955 0.025 1.00 0.00 C ATOM 220 O GLY A 15 -23.500 4.728 -0.046 1.00 0.00 O ATOM 0 H GLY A 15 -23.815 8.492 0.390 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.501 6.382 1.894 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.612 6.205 0.551 1.00 0.00 H new ATOM 224 N TRP A 16 -22.680 6.747 -0.594 1.00 0.00 N ATOM 225 CA TRP A 16 -21.594 6.189 -1.395 1.00 0.00 C ATOM 226 C TRP A 16 -20.844 5.121 -0.609 1.00 0.00 C ATOM 227 O TRP A 16 -20.621 4.009 -1.095 1.00 0.00 O ATOM 228 CB TRP A 16 -20.625 7.280 -1.857 1.00 0.00 C ATOM 229 CG TRP A 16 -20.090 8.121 -0.744 1.00 0.00 C ATOM 230 CD1 TRP A 16 -20.793 9.006 0.013 1.00 0.00 C ATOM 231 CD2 TRP A 16 -18.741 8.163 -0.267 1.00 0.00 C ATOM 232 NE1 TRP A 16 -19.968 9.600 0.936 1.00 0.00 N ATOM 233 CE2 TRP A 16 -18.701 9.099 0.785 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.562 7.502 -0.624 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -17.530 9.389 1.480 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.401 7.789 0.068 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.392 8.726 1.109 1.00 0.00 C ATOM 0 H TRP A 16 -22.702 7.766 -0.557 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.037 5.732 -2.280 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.791 6.814 -2.381 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.133 7.924 -2.575 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -21.848 9.212 -0.096 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.252 10.300 1.622 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.559 6.780 -1.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -17.520 10.111 2.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.485 7.282 -0.198 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.468 8.929 1.630 1.00 0.00 H new ATOM 248 N LEU A 17 -20.488 5.462 0.621 1.00 0.00 N ATOM 249 CA LEU A 17 -19.791 4.531 1.502 1.00 0.00 C ATOM 250 C LEU A 17 -20.690 3.344 1.815 1.00 0.00 C ATOM 251 O LEU A 17 -20.227 2.268 2.192 1.00 0.00 O ATOM 252 CB LEU A 17 -19.372 5.226 2.798 1.00 0.00 C ATOM 253 CG LEU A 17 -18.264 6.264 2.640 1.00 0.00 C ATOM 254 CD1 LEU A 17 -18.524 7.467 3.533 1.00 0.00 C ATOM 255 CD2 LEU A 17 -16.908 5.648 2.952 1.00 0.00 C ATOM 0 H LEU A 17 -20.670 6.377 1.034 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.893 4.178 0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.246 5.712 3.232 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -19.042 4.469 3.509 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.257 6.604 1.604 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -17.723 8.195 3.405 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.476 7.923 3.261 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -18.560 7.146 4.574 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.130 6.402 2.834 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.903 5.279 3.978 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.718 4.821 2.268 1.00 0.00 H new ATOM 267 N HIS A 18 -21.985 3.565 1.642 1.00 0.00 N ATOM 268 CA HIS A 18 -22.995 2.557 1.879 1.00 0.00 C ATOM 269 C HIS A 18 -23.316 1.803 0.591 1.00 0.00 C ATOM 270 O HIS A 18 -24.372 1.184 0.466 1.00 0.00 O ATOM 271 CB HIS A 18 -24.249 3.233 2.411 1.00 0.00 C ATOM 272 CG HIS A 18 -24.006 4.117 3.597 1.00 0.00 C ATOM 273 ND1 HIS A 18 -23.162 5.208 3.567 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.505 4.067 4.855 1.00 0.00 C ATOM 275 CE1 HIS A 18 -23.152 5.789 4.752 1.00 0.00 C ATOM 276 NE2 HIS A 18 -23.959 5.117 5.551 1.00 0.00 N ATOM 0 H HIS A 18 -22.363 4.460 1.330 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.621 1.839 2.609 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.696 3.826 1.613 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -24.975 2.467 2.684 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -25.202 3.337 5.239 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.581 6.665 5.022 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -24.147 5.341 6.528 1.00 0.00 H new ATOM 285 N ASN A 19 -22.395 1.871 -0.364 1.00 0.00 N ATOM 286 CA ASN A 19 -22.563 1.209 -1.648 1.00 0.00 C ATOM 287 C ASN A 19 -21.348 0.345 -1.963 1.00 0.00 C ATOM 288 O ASN A 19 -21.476 -0.837 -2.283 1.00 0.00 O ATOM 289 CB ASN A 19 -22.763 2.251 -2.751 1.00 0.00 C ATOM 290 CG ASN A 19 -23.598 1.729 -3.903 1.00 0.00 C ATOM 291 OD1 ASN A 19 -24.060 0.588 -3.886 1.00 0.00 O ATOM 292 ND2 ASN A 19 -23.794 2.568 -4.913 1.00 0.00 N ATOM 0 H ASN A 19 -21.518 2.383 -0.269 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.444 0.568 -1.598 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -23.244 3.133 -2.329 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -21.790 2.568 -3.127 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -24.347 2.276 -5.719 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -23.391 3.505 -4.883 1.00 0.00 H new ATOM 299 N LEU A 20 -20.166 0.946 -1.866 1.00 0.00 N ATOM 300 CA LEU A 20 -18.924 0.230 -2.133 1.00 0.00 C ATOM 301 C LEU A 20 -18.711 -0.886 -1.115 1.00 0.00 C ATOM 302 O LEU A 20 -18.022 -1.868 -1.391 1.00 0.00 O ATOM 303 CB LEU A 20 -17.737 1.194 -2.110 1.00 0.00 C ATOM 304 CG LEU A 20 -17.599 2.012 -0.827 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.676 1.310 0.158 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.088 3.411 -1.136 1.00 0.00 C ATOM 0 H LEU A 20 -20.043 1.924 -1.605 1.00 0.00 H new ATOM 0 HA LEU A 20 -18.997 -0.217 -3.125 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.821 0.623 -2.260 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.827 1.879 -2.953 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.584 2.101 -0.370 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.590 1.908 1.065 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.086 0.331 0.406 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.690 1.188 -0.291 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -16.997 3.978 -0.209 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.113 3.344 -1.618 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -17.788 3.915 -1.802 1.00 0.00 H new ATOM 318 N GLY A 21 -19.307 -0.727 0.066 1.00 0.00 N ATOM 319 CA GLY A 21 -19.170 -1.729 1.108 1.00 0.00 C ATOM 320 C GLY A 21 -19.644 -3.099 0.664 1.00 0.00 C ATOM 321 O GLY A 21 -18.973 -4.102 0.903 1.00 0.00 O ATOM 0 H GLY A 21 -19.881 0.077 0.318 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -18.125 -1.791 1.413 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.739 -1.418 1.984 1.00 0.00 H new ATOM 325 N ASP A 22 -20.803 -3.141 0.015 1.00 0.00 N ATOM 326 CA ASP A 22 -21.363 -4.400 -0.466 1.00 0.00 C ATOM 327 C ASP A 22 -20.770 -4.771 -1.821 1.00 0.00 C ATOM 328 O ASP A 22 -20.632 -5.949 -2.150 1.00 0.00 O ATOM 329 CB ASP A 22 -22.886 -4.297 -0.573 1.00 0.00 C ATOM 330 CG ASP A 22 -23.530 -5.619 -0.938 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.556 -6.525 -0.079 1.00 0.00 O ATOM 332 OD2 ASP A 22 -24.010 -5.749 -2.085 1.00 0.00 O ATOM 0 H ASP A 22 -21.372 -2.320 -0.190 1.00 0.00 H new ATOM 0 HA ASP A 22 -21.109 -5.182 0.250 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -23.291 -3.948 0.377 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.145 -3.550 -1.324 1.00 0.00 H new ATOM 337 N GLN A 23 -20.421 -3.754 -2.603 1.00 0.00 N ATOM 338 CA GLN A 23 -19.841 -3.962 -3.923 1.00 0.00 C ATOM 339 C GLN A 23 -18.514 -4.714 -3.821 1.00 0.00 C ATOM 340 O GLN A 23 -18.199 -5.551 -4.666 1.00 0.00 O ATOM 341 CB GLN A 23 -19.641 -2.611 -4.621 1.00 0.00 C ATOM 342 CG GLN A 23 -18.662 -2.641 -5.785 1.00 0.00 C ATOM 343 CD GLN A 23 -19.182 -1.908 -7.007 1.00 0.00 C ATOM 344 OE1 GLN A 23 -19.426 -0.701 -6.963 1.00 0.00 O ATOM 345 NE2 GLN A 23 -19.353 -2.635 -8.104 1.00 0.00 N ATOM 0 H GLN A 23 -20.531 -2.774 -2.343 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.527 -4.569 -4.514 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -20.606 -2.257 -4.984 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -19.291 -1.885 -3.887 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -17.718 -2.194 -5.472 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -18.451 -3.677 -6.050 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -19.138 -3.632 -8.094 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -19.700 -2.197 -8.957 1.00 0.00 H new ATOM 354 N ILE A 24 -17.740 -4.406 -2.784 1.00 0.00 N ATOM 355 CA ILE A 24 -16.450 -5.052 -2.578 1.00 0.00 C ATOM 356 C ILE A 24 -16.455 -5.903 -1.313 1.00 0.00 C ATOM 357 O ILE A 24 -15.927 -7.016 -1.299 1.00 0.00 O ATOM 358 CB ILE A 24 -15.312 -4.017 -2.482 1.00 0.00 C ATOM 359 CG1 ILE A 24 -15.390 -3.026 -3.646 1.00 0.00 C ATOM 360 CG2 ILE A 24 -13.960 -4.714 -2.460 1.00 0.00 C ATOM 361 CD1 ILE A 24 -15.325 -1.577 -3.211 1.00 0.00 C ATOM 0 H ILE A 24 -17.984 -3.714 -2.075 1.00 0.00 H new ATOM 0 HA ILE A 24 -16.277 -5.693 -3.442 1.00 0.00 H new ATOM 0 HB ILE A 24 -15.427 -3.462 -1.551 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -14.572 -3.226 -4.339 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -16.318 -3.192 -4.192 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -13.168 -3.969 -2.392 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.908 -5.379 -1.598 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -13.835 -5.294 -3.374 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -15.386 -0.931 -4.087 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -16.158 -1.360 -2.542 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -14.385 -1.395 -2.691 1.00 0.00 H new ATOM 373 N GLY A 25 -17.051 -5.374 -0.251 1.00 0.00 N ATOM 374 CA GLY A 25 -17.112 -6.099 1.007 1.00 0.00 C ATOM 375 C GLY A 25 -16.361 -5.398 2.124 1.00 0.00 C ATOM 376 O GLY A 25 -16.127 -5.982 3.182 1.00 0.00 O ATOM 0 H GLY A 25 -17.494 -4.455 -0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.155 -6.225 1.299 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -16.698 -7.097 0.867 1.00 0.00 H new ATOM 380 N LYS A 26 -15.984 -4.146 1.890 1.00 0.00 N ATOM 381 CA LYS A 26 -15.256 -3.366 2.882 1.00 0.00 C ATOM 382 C LYS A 26 -16.190 -2.894 3.996 1.00 0.00 C ATOM 383 O LYS A 26 -17.081 -2.077 3.760 1.00 0.00 O ATOM 384 CB LYS A 26 -14.594 -2.165 2.210 1.00 0.00 C ATOM 385 CG LYS A 26 -13.196 -2.455 1.687 1.00 0.00 C ATOM 386 CD LYS A 26 -12.129 -1.766 2.525 1.00 0.00 C ATOM 387 CE LYS A 26 -10.925 -1.374 1.682 1.00 0.00 C ATOM 388 NZ LYS A 26 -10.523 -2.460 0.747 1.00 0.00 N ATOM 0 H LYS A 26 -16.171 -3.649 1.019 1.00 0.00 H new ATOM 0 HA LYS A 26 -14.489 -4.000 3.326 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -15.220 -1.831 1.383 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -14.543 -1.342 2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -13.022 -3.531 1.689 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -13.118 -2.122 0.652 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.551 -0.877 2.994 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.811 -2.430 3.329 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.158 -0.474 1.113 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.088 -1.130 2.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.523 -2.341 0.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.652 -3.382 1.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.112 -2.417 -0.109 1.00 0.00 H new ATOM 402 N PRO A 27 -16.003 -3.400 5.229 1.00 0.00 N ATOM 403 CA PRO A 27 -16.840 -3.018 6.372 1.00 0.00 C ATOM 404 C PRO A 27 -16.857 -1.510 6.601 1.00 0.00 C ATOM 405 O PRO A 27 -17.901 -0.868 6.495 1.00 0.00 O ATOM 406 CB PRO A 27 -16.181 -3.730 7.558 1.00 0.00 C ATOM 407 CG PRO A 27 -15.429 -4.864 6.953 1.00 0.00 C ATOM 408 CD PRO A 27 -14.967 -4.379 5.608 1.00 0.00 C ATOM 0 HA PRO A 27 -17.883 -3.296 6.219 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -15.515 -3.059 8.101 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -16.926 -4.085 8.270 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -14.582 -5.149 7.578 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -16.063 -5.745 6.854 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -13.980 -3.920 5.663 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -14.900 -5.194 4.887 1.00 0.00 H new ATOM 416 N TYR A 28 -15.692 -0.950 6.917 1.00 0.00 N ATOM 417 CA TYR A 28 -15.577 0.483 7.161 1.00 0.00 C ATOM 418 C TYR A 28 -14.156 0.971 6.861 1.00 0.00 C ATOM 419 O TYR A 28 -13.721 0.950 5.709 1.00 0.00 O ATOM 420 CB TYR A 28 -15.993 0.806 8.604 1.00 0.00 C ATOM 421 CG TYR A 28 -15.499 -0.191 9.634 1.00 0.00 C ATOM 422 CD1 TYR A 28 -14.347 -0.942 9.419 1.00 0.00 C ATOM 423 CD2 TYR A 28 -16.188 -0.377 10.827 1.00 0.00 C ATOM 424 CE1 TYR A 28 -13.900 -1.847 10.363 1.00 0.00 C ATOM 425 CE2 TYR A 28 -15.746 -1.282 11.773 1.00 0.00 C ATOM 426 CZ TYR A 28 -14.603 -2.014 11.536 1.00 0.00 C ATOM 427 OH TYR A 28 -14.159 -2.916 12.476 1.00 0.00 O ATOM 0 H TYR A 28 -14.817 -1.466 7.010 1.00 0.00 H new ATOM 0 HA TYR A 28 -16.251 1.013 6.488 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -15.618 1.796 8.865 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -17.081 0.854 8.654 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -13.794 -0.816 8.500 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -17.084 0.195 11.018 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -13.003 -2.421 10.182 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -16.294 -1.415 12.694 1.00 0.00 H new ATOM 0 HH TYR A 28 -14.766 -2.912 13.245 1.00 0.00 H new ATOM 437 N ASN A 29 -13.439 1.413 7.888 1.00 0.00 N ATOM 438 CA ASN A 29 -12.083 1.902 7.721 1.00 0.00 C ATOM 439 C ASN A 29 -11.104 0.746 7.544 1.00 0.00 C ATOM 440 O ASN A 29 -11.034 -0.156 8.379 1.00 0.00 O ATOM 441 CB ASN A 29 -11.685 2.743 8.934 1.00 0.00 C ATOM 442 CG ASN A 29 -12.082 2.105 10.251 1.00 0.00 C ATOM 443 OD1 ASN A 29 -12.616 2.911 11.161 1.00 0.00 O flip ATOM 444 ND2 ASN A 29 -11.914 0.902 10.448 1.00 0.00 N flip ATOM 0 H ASN A 29 -13.780 1.441 8.849 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.047 2.519 6.823 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.606 2.900 8.923 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.151 3.725 8.857 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.500 0.319 9.721 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.189 0.488 11.339 1.00 0.00 H new ATOM 451 N SER A 30 -10.348 0.779 6.451 1.00 0.00 N ATOM 452 CA SER A 30 -9.372 -0.265 6.165 1.00 0.00 C ATOM 453 C SER A 30 -7.963 0.192 6.528 1.00 0.00 C ATOM 454 O SER A 30 -7.178 0.570 5.659 1.00 0.00 O ATOM 455 CB SER A 30 -9.430 -0.653 4.687 1.00 0.00 C ATOM 456 OG SER A 30 -9.823 0.447 3.885 1.00 0.00 O ATOM 0 H SER A 30 -10.393 1.518 5.749 1.00 0.00 H new ATOM 0 HA SER A 30 -9.619 -1.135 6.773 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.453 -1.012 4.364 1.00 0.00 H new ATOM 0 HB3 SER A 30 -10.133 -1.475 4.551 1.00 0.00 H new ATOM 0 HG SER A 30 -9.115 0.649 3.238 1.00 0.00 H new ATOM 462 N SER A 31 -7.650 0.154 7.820 1.00 0.00 N ATOM 463 CA SER A 31 -6.333 0.564 8.299 1.00 0.00 C ATOM 464 C SER A 31 -6.042 2.012 7.919 1.00 0.00 C ATOM 465 O SER A 31 -4.924 2.350 7.528 1.00 0.00 O ATOM 466 CB SER A 31 -5.251 -0.354 7.727 1.00 0.00 C ATOM 467 OG SER A 31 -4.233 -0.598 8.681 1.00 0.00 O ATOM 0 H SER A 31 -8.288 -0.156 8.553 1.00 0.00 H new ATOM 0 HA SER A 31 -6.329 0.486 9.386 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.698 -1.299 7.417 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.818 0.101 6.836 1.00 0.00 H new ATOM 0 HG SER A 31 -3.555 -1.188 8.292 1.00 0.00 H new ATOM 473 N GLY A 32 -7.054 2.867 8.038 1.00 0.00 N ATOM 474 CA GLY A 32 -6.886 4.267 7.704 1.00 0.00 C ATOM 475 C GLY A 32 -7.357 5.191 8.812 1.00 0.00 C ATOM 476 O GLY A 32 -7.735 6.333 8.557 1.00 0.00 O ATOM 0 H GLY A 32 -7.988 2.613 8.360 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.834 4.463 7.494 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.440 4.488 6.791 1.00 0.00 H new ATOM 480 N LEU A 33 -7.335 4.694 10.046 1.00 0.00 N ATOM 481 CA LEU A 33 -7.761 5.482 11.194 1.00 0.00 C ATOM 482 C LEU A 33 -6.592 6.264 11.783 1.00 0.00 C ATOM 483 O LEU A 33 -5.434 6.017 11.445 1.00 0.00 O ATOM 484 CB LEU A 33 -8.376 4.573 12.260 1.00 0.00 C ATOM 485 CG LEU A 33 -9.745 5.016 12.779 1.00 0.00 C ATOM 486 CD1 LEU A 33 -10.597 3.809 13.140 1.00 0.00 C ATOM 487 CD2 LEU A 33 -9.587 5.939 13.978 1.00 0.00 C ATOM 0 H LEU A 33 -7.026 3.749 10.274 1.00 0.00 H new ATOM 0 HA LEU A 33 -8.514 6.195 10.857 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -8.468 3.568 11.849 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.688 4.510 13.103 1.00 0.00 H new ATOM 0 HG LEU A 33 -10.252 5.566 11.986 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -11.567 4.145 13.507 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -10.739 3.187 12.257 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -10.096 3.229 13.916 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -10.571 6.244 14.334 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -9.060 5.414 14.774 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -9.017 6.821 13.686 1.00 0.00 H new ATOM 499 N GLY A 34 -6.903 7.209 12.663 1.00 0.00 N ATOM 500 CA GLY A 34 -5.867 8.012 13.287 1.00 0.00 C ATOM 501 C GLY A 34 -6.257 8.493 14.669 1.00 0.00 C ATOM 502 O GLY A 34 -6.427 7.691 15.587 1.00 0.00 O ATOM 0 H GLY A 34 -7.854 7.434 12.956 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.950 7.426 13.355 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.649 8.873 12.655 1.00 0.00 H new ATOM 506 N GLY A 35 -6.398 9.806 14.819 1.00 0.00 N ATOM 507 CA GLY A 35 -6.768 10.371 16.104 1.00 0.00 C ATOM 508 C GLY A 35 -6.093 11.704 16.366 1.00 0.00 C ATOM 509 O GLY A 35 -5.536 12.308 15.450 1.00 0.00 O ATOM 0 H GLY A 35 -6.263 10.489 14.074 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.850 10.501 16.143 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.502 9.671 16.896 1.00 0.00 H new ATOM 513 N PRO A 36 -6.127 12.193 17.616 1.00 0.00 N ATOM 514 CA PRO A 36 -5.507 13.470 17.980 1.00 0.00 C ATOM 515 C PRO A 36 -3.983 13.404 17.956 1.00 0.00 C ATOM 516 O PRO A 36 -3.323 14.281 17.402 1.00 0.00 O ATOM 517 CB PRO A 36 -6.010 13.719 19.402 1.00 0.00 C ATOM 518 CG PRO A 36 -6.307 12.364 19.943 1.00 0.00 C ATOM 519 CD PRO A 36 -6.772 11.541 18.773 1.00 0.00 C ATOM 0 HA PRO A 36 -5.767 14.262 17.278 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -5.258 14.229 20.004 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -6.900 14.349 19.402 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -5.421 11.924 20.401 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.075 12.412 20.715 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.467 10.499 18.868 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.858 11.548 18.684 1.00 0.00 H new ATOM 527 N SER A 37 -3.431 12.355 18.558 1.00 0.00 N ATOM 528 CA SER A 37 -1.984 12.174 18.602 1.00 0.00 C ATOM 529 C SER A 37 -1.406 12.136 17.191 1.00 0.00 C ATOM 530 O SER A 37 -0.387 12.766 16.909 1.00 0.00 O ATOM 531 CB SER A 37 -1.631 10.886 19.348 1.00 0.00 C ATOM 532 OG SER A 37 -1.621 11.093 20.749 1.00 0.00 O ATOM 0 H SER A 37 -3.963 11.618 19.021 1.00 0.00 H new ATOM 0 HA SER A 37 -1.549 13.020 19.134 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.352 10.108 19.098 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.653 10.531 19.023 1.00 0.00 H new ATOM 0 HG SER A 37 -1.394 10.254 21.202 1.00 0.00 H new ATOM 538 N ILE A 38 -2.069 11.396 16.309 1.00 0.00 N ATOM 539 CA ILE A 38 -1.629 11.278 14.926 1.00 0.00 C ATOM 540 C ILE A 38 -1.795 12.601 14.186 1.00 0.00 C ATOM 541 O ILE A 38 -0.833 13.154 13.653 1.00 0.00 O ATOM 542 CB ILE A 38 -2.410 10.179 14.183 1.00 0.00 C ATOM 543 CG1 ILE A 38 -2.338 8.861 14.957 1.00 0.00 C ATOM 544 CG2 ILE A 38 -1.875 10.001 12.769 1.00 0.00 C ATOM 545 CD1 ILE A 38 -3.521 8.631 15.871 1.00 0.00 C ATOM 0 H ILE A 38 -2.914 10.869 16.529 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.573 11.008 14.947 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.454 10.484 14.114 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.271 8.036 14.248 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.423 8.847 15.550 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.441 9.220 12.262 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.977 10.937 12.221 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.823 9.718 12.811 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.402 7.678 16.387 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -3.577 9.436 16.604 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.438 8.613 15.282 1.00 0.00 H new ATOM 557 N LYS A 39 -3.024 13.109 14.161 1.00 0.00 N ATOM 558 CA LYS A 39 -3.318 14.369 13.489 1.00 0.00 C ATOM 559 C LYS A 39 -2.326 15.451 13.902 1.00 0.00 C ATOM 560 O LYS A 39 -2.033 16.367 13.133 1.00 0.00 O ATOM 561 CB LYS A 39 -4.745 14.820 13.802 1.00 0.00 C ATOM 562 CG LYS A 39 -5.326 15.764 12.762 1.00 0.00 C ATOM 563 CD LYS A 39 -6.801 16.030 13.013 1.00 0.00 C ATOM 564 CE LYS A 39 -7.498 16.540 11.761 1.00 0.00 C ATOM 565 NZ LYS A 39 -8.213 15.450 11.041 1.00 0.00 N ATOM 0 H LYS A 39 -3.832 12.666 14.599 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.225 14.208 12.415 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.386 13.942 13.882 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.757 15.312 14.774 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.778 16.706 12.777 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -5.196 15.336 11.768 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.284 15.114 13.352 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.908 16.762 13.814 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.207 17.322 12.033 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.763 16.994 11.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.675 15.838 10.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.533 14.716 10.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.932 15.034 11.667 1.00 0.00 H new ATOM 579 N ASP A 40 -1.805 15.336 15.121 1.00 0.00 N ATOM 580 CA ASP A 40 -0.840 16.300 15.633 1.00 0.00 C ATOM 581 C ASP A 40 0.576 15.907 15.235 1.00 0.00 C ATOM 582 O ASP A 40 1.456 16.759 15.114 1.00 0.00 O ATOM 583 CB ASP A 40 -0.950 16.411 17.154 1.00 0.00 C ATOM 584 CG ASP A 40 -0.038 17.481 17.723 1.00 0.00 C ATOM 585 OD1 ASP A 40 -0.042 18.609 17.187 1.00 0.00 O ATOM 586 OD2 ASP A 40 0.679 17.191 18.703 1.00 0.00 O ATOM 0 H ASP A 40 -2.036 14.585 15.771 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.065 17.272 15.195 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -1.982 16.635 17.426 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.703 15.450 17.605 1.00 0.00 H new ATOM 591 N LYS A 41 0.786 14.614 15.016 1.00 0.00 N ATOM 592 CA LYS A 41 2.090 14.113 14.613 1.00 0.00 C ATOM 593 C LYS A 41 2.375 14.496 13.165 1.00 0.00 C ATOM 594 O LYS A 41 3.521 14.486 12.720 1.00 0.00 O ATOM 595 CB LYS A 41 2.154 12.594 14.784 1.00 0.00 C ATOM 596 CG LYS A 41 3.355 12.123 15.587 1.00 0.00 C ATOM 597 CD LYS A 41 2.933 11.429 16.872 1.00 0.00 C ATOM 598 CE LYS A 41 2.352 10.052 16.598 1.00 0.00 C ATOM 599 NZ LYS A 41 1.166 9.769 17.454 1.00 0.00 N ATOM 0 H LYS A 41 0.068 13.895 15.111 1.00 0.00 H new ATOM 0 HA LYS A 41 2.850 14.565 15.251 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.243 12.253 15.275 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.179 12.127 13.800 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.952 11.439 14.983 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.991 12.976 15.825 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.793 11.337 17.536 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.194 12.040 17.391 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.067 9.980 15.548 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.116 9.294 16.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.085 8.744 17.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.277 10.248 18.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.307 10.117 16.983 1.00 0.00 H new ATOM 613 N TYR A 42 1.314 14.839 12.434 1.00 0.00 N ATOM 614 CA TYR A 42 1.446 15.235 11.033 1.00 0.00 C ATOM 615 C TYR A 42 0.496 16.378 10.702 1.00 0.00 C ATOM 616 O TYR A 42 -0.730 16.193 10.854 1.00 0.00 O ATOM 617 CB TYR A 42 1.174 14.047 10.106 1.00 0.00 C ATOM 618 CG TYR A 42 1.635 12.720 10.661 1.00 0.00 C ATOM 619 CD1 TYR A 42 0.822 11.983 11.510 1.00 0.00 C ATOM 620 CD2 TYR A 42 2.887 12.205 10.343 1.00 0.00 C ATOM 621 CE1 TYR A 42 1.237 10.773 12.025 1.00 0.00 C ATOM 622 CE2 TYR A 42 3.311 10.994 10.854 1.00 0.00 C ATOM 623 CZ TYR A 42 2.482 10.281 11.695 1.00 0.00 C ATOM 624 OH TYR A 42 2.901 9.074 12.207 1.00 0.00 O ATOM 625 OXT TYR A 42 0.984 17.453 10.294 1.00 1.00 O ATOM 0 H TYR A 42 0.357 14.850 12.788 1.00 0.00 H new ATOM 0 HA TYR A 42 2.470 15.575 10.877 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.104 13.994 9.904 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.670 14.223 9.151 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -0.154 12.364 11.772 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.539 12.761 9.685 1.00 0.00 H new ATOM 0 HE1 TYR A 42 0.590 10.213 12.684 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.286 10.607 10.597 1.00 0.00 H new ATOM 0 HH TYR A 42 3.801 8.872 11.875 1.00 0.00 H new TER 635 TYR A 42