USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=8 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.0083) USER MOD Single : A 9 HIS : no HD1:sc= -6.19! C(o=-6.2!,f=-7.6!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.817 K(o=-0.82,f=-2.3!) USER MOD Single : A 19 ASN : amide:sc= -0.28 K(o=-0.28,f=-2.2!) USER MOD Single : A 23 GLN : amide:sc= -0.353 K(o=-0.35,f=-1.9!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.16 X(o=-0.16,f=-0.27) USER MOD Single : A 30 SER OG : rot 180:sc= 0.0644 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+ 178:sc= 0 (180deg=-0.0132) USER MOD Single : A 41 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.131) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -25.783 23.294 -14.995 1.00 0.00 N ATOM 2 CA ALA A 1 -24.464 22.611 -15.010 1.00 0.00 C ATOM 3 C ALA A 1 -24.393 21.535 -13.932 1.00 0.00 C ATOM 4 O ALA A 1 -24.815 21.751 -12.796 1.00 0.00 O ATOM 5 CB ALA A 1 -23.345 23.623 -14.819 1.00 0.00 C ATOM 0 H1 ALA A 1 -25.806 24.022 -15.738 1.00 0.00 H new ATOM 0 H2 ALA A 1 -26.536 22.598 -15.169 1.00 0.00 H new ATOM 0 H3 ALA A 1 -25.932 23.741 -14.068 1.00 0.00 H new ATOM 0 HA ALA A 1 -24.342 22.128 -15.980 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -22.384 23.109 -14.832 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -23.376 24.356 -15.625 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -23.472 24.130 -13.863 1.00 0.00 H new ATOM 13 N ILE A 2 -23.857 20.374 -14.295 1.00 0.00 N ATOM 14 CA ILE A 2 -23.730 19.264 -13.358 1.00 0.00 C ATOM 15 C ILE A 2 -22.284 18.789 -13.258 1.00 0.00 C ATOM 16 O ILE A 2 -21.564 18.748 -14.254 1.00 0.00 O ATOM 17 CB ILE A 2 -24.620 18.076 -13.772 1.00 0.00 C ATOM 18 CG1 ILE A 2 -26.044 18.555 -14.063 1.00 0.00 C ATOM 19 CG2 ILE A 2 -24.625 17.012 -12.686 1.00 0.00 C ATOM 20 CD1 ILE A 2 -26.290 18.868 -15.522 1.00 0.00 C ATOM 0 H ILE A 2 -23.504 20.178 -15.231 1.00 0.00 H new ATOM 0 HA ILE A 2 -24.056 19.633 -12.386 1.00 0.00 H new ATOM 0 HB ILE A 2 -24.211 17.635 -14.681 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -26.749 17.789 -13.740 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -26.247 19.446 -13.469 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -25.258 16.180 -12.994 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -23.609 16.653 -12.523 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -25.012 17.439 -11.760 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -27.319 19.201 -15.654 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -25.609 19.656 -15.845 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -26.119 17.973 -16.120 1.00 0.00 H new ATOM 32 N GLY A 3 -21.868 18.432 -12.048 1.00 0.00 N ATOM 33 CA GLY A 3 -20.509 17.965 -11.838 1.00 0.00 C ATOM 34 C GLY A 3 -20.204 16.702 -12.619 1.00 0.00 C ATOM 35 O GLY A 3 -19.854 16.761 -13.797 1.00 0.00 O ATOM 0 H GLY A 3 -22.447 18.457 -11.209 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -19.809 18.748 -12.131 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -20.352 17.779 -10.776 1.00 0.00 H new ATOM 39 N ASN A 4 -20.333 15.556 -11.959 1.00 0.00 N ATOM 40 CA ASN A 4 -20.066 14.270 -12.597 1.00 0.00 C ATOM 41 C ASN A 4 -21.309 13.384 -12.578 1.00 0.00 C ATOM 42 O ASN A 4 -21.579 12.660 -13.536 1.00 0.00 O ATOM 43 CB ASN A 4 -18.908 13.560 -11.896 1.00 0.00 C ATOM 44 CG ASN A 4 -18.031 12.788 -12.863 1.00 0.00 C ATOM 45 OD1 ASN A 4 -18.333 11.650 -13.220 1.00 0.00 O ATOM 46 ND2 ASN A 4 -16.938 13.407 -13.293 1.00 0.00 N ATOM 0 H ASN A 4 -20.621 15.490 -10.983 1.00 0.00 H new ATOM 0 HA ASN A 4 -19.792 14.458 -13.635 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -18.301 14.295 -11.368 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -19.306 12.877 -11.146 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -16.310 12.938 -13.946 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -16.726 14.351 -12.971 1.00 0.00 H new ATOM 53 N MET A 5 -22.057 13.441 -11.479 1.00 0.00 N ATOM 54 CA MET A 5 -23.264 12.648 -11.324 1.00 0.00 C ATOM 55 C MET A 5 -24.143 12.725 -12.572 1.00 0.00 C ATOM 56 O MET A 5 -24.396 13.809 -13.098 1.00 0.00 O ATOM 57 CB MET A 5 -24.046 13.121 -10.099 1.00 0.00 C ATOM 58 CG MET A 5 -24.482 11.993 -9.177 1.00 0.00 C ATOM 59 SD MET A 5 -25.295 10.643 -10.055 1.00 0.00 S ATOM 60 CE MET A 5 -24.340 9.242 -9.481 1.00 0.00 C ATOM 0 H MET A 5 -21.842 14.035 -10.678 1.00 0.00 H new ATOM 0 HA MET A 5 -22.970 11.608 -11.184 1.00 0.00 H new ATOM 0 HB2 MET A 5 -23.431 13.822 -9.535 1.00 0.00 H new ATOM 0 HB3 MET A 5 -24.928 13.668 -10.431 1.00 0.00 H new ATOM 0 HG2 MET A 5 -23.611 11.604 -8.650 1.00 0.00 H new ATOM 0 HG3 MET A 5 -25.161 12.390 -8.422 1.00 0.00 H new ATOM 0 HE1 MET A 5 -24.723 8.329 -9.937 1.00 0.00 H new ATOM 0 HE2 MET A 5 -23.295 9.376 -9.759 1.00 0.00 H new ATOM 0 HE3 MET A 5 -24.420 9.167 -8.397 1.00 0.00 H new ATOM 70 N GLU A 6 -24.603 11.570 -13.040 1.00 0.00 N ATOM 71 CA GLU A 6 -25.450 11.510 -14.225 1.00 0.00 C ATOM 72 C GLU A 6 -26.924 11.418 -13.841 1.00 0.00 C ATOM 73 O GLU A 6 -27.773 12.082 -14.437 1.00 0.00 O ATOM 74 CB GLU A 6 -25.063 10.311 -15.094 1.00 0.00 C ATOM 75 CG GLU A 6 -24.022 10.639 -16.152 1.00 0.00 C ATOM 76 CD GLU A 6 -24.014 9.637 -17.291 1.00 0.00 C ATOM 77 OE1 GLU A 6 -25.007 9.588 -18.046 1.00 0.00 O ATOM 78 OE2 GLU A 6 -23.013 8.901 -17.426 1.00 0.00 O ATOM 0 H GLU A 6 -24.404 10.663 -12.617 1.00 0.00 H new ATOM 0 HA GLU A 6 -25.299 12.428 -14.793 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -24.680 9.517 -14.453 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -25.957 9.923 -15.583 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -24.215 11.635 -16.550 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -23.035 10.666 -15.690 1.00 0.00 H new ATOM 85 N GLN A 7 -27.222 10.591 -12.845 1.00 0.00 N ATOM 86 CA GLN A 7 -28.593 10.413 -12.384 1.00 0.00 C ATOM 87 C GLN A 7 -29.108 11.680 -11.701 1.00 0.00 C ATOM 88 O GLN A 7 -28.404 12.287 -10.893 1.00 0.00 O ATOM 89 CB GLN A 7 -28.677 9.225 -11.422 1.00 0.00 C ATOM 90 CG GLN A 7 -29.626 8.132 -11.888 1.00 0.00 C ATOM 91 CD GLN A 7 -29.082 6.741 -11.627 1.00 0.00 C ATOM 92 OE1 GLN A 7 -28.613 6.440 -10.530 1.00 0.00 O ATOM 93 NE2 GLN A 7 -29.142 5.883 -12.640 1.00 0.00 N ATOM 0 H GLN A 7 -26.532 10.033 -12.342 1.00 0.00 H new ATOM 0 HA GLN A 7 -29.221 10.213 -13.252 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -27.681 8.800 -11.294 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -28.999 9.582 -10.444 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -30.583 8.246 -11.380 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -29.816 8.250 -12.955 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -29.539 6.175 -13.533 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -28.791 4.932 -12.525 1.00 0.00 H new ATOM 102 N PRO A 8 -30.344 12.104 -12.021 1.00 0.00 N ATOM 103 CA PRO A 8 -30.943 13.302 -11.441 1.00 0.00 C ATOM 104 C PRO A 8 -31.641 13.026 -10.111 1.00 0.00 C ATOM 105 O PRO A 8 -32.453 12.106 -10.005 1.00 0.00 O ATOM 106 CB PRO A 8 -31.960 13.706 -12.502 1.00 0.00 C ATOM 107 CG PRO A 8 -32.418 12.413 -13.091 1.00 0.00 C ATOM 108 CD PRO A 8 -31.257 11.452 -12.983 1.00 0.00 C ATOM 0 HA PRO A 8 -30.202 14.067 -11.210 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -32.791 14.260 -12.065 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -31.511 14.350 -13.258 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -33.288 12.031 -12.557 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -32.716 12.545 -14.131 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -31.580 10.474 -12.627 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -30.776 11.297 -13.949 1.00 0.00 H new ATOM 116 N HIS A 9 -31.323 13.830 -9.101 1.00 0.00 N ATOM 117 CA HIS A 9 -31.926 13.677 -7.779 1.00 0.00 C ATOM 118 C HIS A 9 -31.673 14.912 -6.921 1.00 0.00 C ATOM 119 O HIS A 9 -32.558 15.751 -6.748 1.00 0.00 O ATOM 120 CB HIS A 9 -31.389 12.423 -7.071 1.00 0.00 C ATOM 121 CG HIS A 9 -30.046 11.968 -7.555 1.00 0.00 C ATOM 122 ND1 HIS A 9 -28.874 12.214 -6.872 1.00 0.00 N ATOM 123 CD2 HIS A 9 -29.695 11.267 -8.659 1.00 0.00 C ATOM 124 CE1 HIS A 9 -27.860 11.687 -7.535 1.00 0.00 C ATOM 125 NE2 HIS A 9 -28.331 11.107 -8.623 1.00 0.00 N ATOM 0 H HIS A 9 -30.651 14.594 -9.172 1.00 0.00 H new ATOM 0 HA HIS A 9 -33.001 13.563 -7.916 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -31.328 12.622 -6.001 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -32.104 11.611 -7.204 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -30.363 10.902 -9.425 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -26.822 11.724 -7.237 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -27.773 10.619 -9.324 1.00 0.00 H new ATOM 134 N MET A 10 -30.462 15.018 -6.382 1.00 0.00 N ATOM 135 CA MET A 10 -30.093 16.152 -5.539 1.00 0.00 C ATOM 136 C MET A 10 -31.073 16.319 -4.382 1.00 0.00 C ATOM 137 O MET A 10 -31.301 17.431 -3.905 1.00 0.00 O ATOM 138 CB MET A 10 -30.043 17.436 -6.370 1.00 0.00 C ATOM 139 CG MET A 10 -29.127 17.343 -7.580 1.00 0.00 C ATOM 140 SD MET A 10 -27.543 18.163 -7.317 1.00 0.00 S ATOM 141 CE MET A 10 -27.329 19.001 -8.885 1.00 0.00 C ATOM 0 H MET A 10 -29.719 14.332 -6.514 1.00 0.00 H new ATOM 0 HA MET A 10 -29.104 15.955 -5.124 1.00 0.00 H new ATOM 0 HB2 MET A 10 -31.051 17.681 -6.706 1.00 0.00 H new ATOM 0 HB3 MET A 10 -29.710 18.257 -5.735 1.00 0.00 H new ATOM 0 HG2 MET A 10 -28.953 16.294 -7.819 1.00 0.00 H new ATOM 0 HG3 MET A 10 -29.624 17.789 -8.442 1.00 0.00 H new ATOM 0 HE1 MET A 10 -26.390 19.554 -8.877 1.00 0.00 H new ATOM 0 HE2 MET A 10 -27.311 18.267 -9.690 1.00 0.00 H new ATOM 0 HE3 MET A 10 -28.156 19.693 -9.044 1.00 0.00 H new ATOM 151 N ASP A 11 -31.650 15.208 -3.935 1.00 0.00 N ATOM 152 CA ASP A 11 -32.605 15.233 -2.832 1.00 0.00 C ATOM 153 C ASP A 11 -31.975 14.695 -1.552 1.00 0.00 C ATOM 154 O ASP A 11 -32.661 14.129 -0.702 1.00 0.00 O ATOM 155 CB ASP A 11 -33.847 14.416 -3.187 1.00 0.00 C ATOM 156 CG ASP A 11 -35.124 15.051 -2.670 1.00 0.00 C ATOM 157 OD1 ASP A 11 -35.284 15.140 -1.434 1.00 0.00 O ATOM 158 OD2 ASP A 11 -35.963 15.459 -3.501 1.00 0.00 O ATOM 0 H ASP A 11 -31.473 14.280 -4.319 1.00 0.00 H new ATOM 0 HA ASP A 11 -32.897 16.269 -2.662 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -33.910 14.308 -4.270 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -33.749 13.413 -2.772 1.00 0.00 H new ATOM 163 N SER A 12 -30.664 14.875 -1.421 1.00 0.00 N ATOM 164 CA SER A 12 -29.941 14.407 -0.245 1.00 0.00 C ATOM 165 C SER A 12 -30.108 12.902 -0.062 1.00 0.00 C ATOM 166 O SER A 12 -30.891 12.450 0.774 1.00 0.00 O ATOM 167 CB SER A 12 -30.432 15.141 1.005 1.00 0.00 C ATOM 168 OG SER A 12 -29.374 15.340 1.929 1.00 0.00 O ATOM 0 H SER A 12 -30.081 15.342 -2.116 1.00 0.00 H new ATOM 0 HA SER A 12 -28.882 14.620 -0.394 1.00 0.00 H new ATOM 0 HB2 SER A 12 -30.857 16.104 0.722 1.00 0.00 H new ATOM 0 HB3 SER A 12 -31.229 14.567 1.478 1.00 0.00 H new ATOM 0 HG SER A 12 -29.713 15.812 2.718 1.00 0.00 H new ATOM 174 N ARG A 13 -29.365 12.128 -0.848 1.00 0.00 N ATOM 175 CA ARG A 13 -29.431 10.675 -0.773 1.00 0.00 C ATOM 176 C ARG A 13 -28.185 10.107 -0.100 1.00 0.00 C ATOM 177 O ARG A 13 -28.282 9.318 0.838 1.00 0.00 O ATOM 178 CB ARG A 13 -29.586 10.076 -2.172 1.00 0.00 C ATOM 179 CG ARG A 13 -30.995 10.190 -2.731 1.00 0.00 C ATOM 180 CD ARG A 13 -31.857 9.012 -2.311 1.00 0.00 C ATOM 181 NE ARG A 13 -33.230 9.139 -2.794 1.00 0.00 N ATOM 182 CZ ARG A 13 -33.594 8.930 -4.057 1.00 0.00 C ATOM 183 NH1 ARG A 13 -32.691 8.586 -4.967 1.00 0.00 N ATOM 184 NH2 ARG A 13 -34.866 9.066 -4.412 1.00 0.00 N ATOM 0 H ARG A 13 -28.710 12.485 -1.544 1.00 0.00 H new ATOM 0 HA ARG A 13 -30.301 10.408 -0.173 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -28.894 10.575 -2.850 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -29.300 9.025 -2.141 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -31.451 11.118 -2.385 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -30.953 10.242 -3.819 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -31.422 8.089 -2.694 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -31.861 8.935 -1.224 1.00 0.00 H new ATOM 0 HE ARG A 13 -33.952 9.403 -2.124 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -31.712 8.481 -4.700 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -32.976 8.427 -5.933 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -35.564 9.331 -3.717 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -35.145 8.906 -5.380 1.00 0.00 H new ATOM 198 N ILE A 14 -27.017 10.522 -0.588 1.00 0.00 N ATOM 199 CA ILE A 14 -25.738 10.067 -0.046 1.00 0.00 C ATOM 200 C ILE A 14 -25.731 8.557 0.206 1.00 0.00 C ATOM 201 O ILE A 14 -26.642 7.842 -0.213 1.00 0.00 O ATOM 202 CB ILE A 14 -25.380 10.839 1.250 1.00 0.00 C ATOM 203 CG1 ILE A 14 -23.877 11.116 1.306 1.00 0.00 C ATOM 204 CG2 ILE A 14 -25.832 10.089 2.500 1.00 0.00 C ATOM 205 CD1 ILE A 14 -23.538 12.514 1.775 1.00 0.00 C ATOM 0 H ILE A 14 -26.931 11.178 -1.364 1.00 0.00 H new ATOM 0 HA ILE A 14 -24.976 10.278 -0.796 1.00 0.00 H new ATOM 0 HB ILE A 14 -25.915 11.788 1.227 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -23.407 10.394 1.973 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -23.450 10.960 0.315 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -25.562 10.663 3.386 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -26.913 9.952 2.471 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -25.344 9.115 2.536 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -22.455 12.640 1.790 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -23.979 13.243 1.095 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -23.935 12.668 2.778 1.00 0.00 H new ATOM 217 N GLY A 15 -24.695 8.077 0.888 1.00 0.00 N ATOM 218 CA GLY A 15 -24.586 6.663 1.180 1.00 0.00 C ATOM 219 C GLY A 15 -23.529 5.972 0.344 1.00 0.00 C ATOM 220 O GLY A 15 -23.495 4.745 0.271 1.00 0.00 O ATOM 0 H GLY A 15 -23.927 8.647 1.244 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.351 6.532 2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.550 6.185 1.006 1.00 0.00 H new ATOM 224 N TRP A 16 -22.662 6.757 -0.287 1.00 0.00 N ATOM 225 CA TRP A 16 -21.599 6.200 -1.116 1.00 0.00 C ATOM 226 C TRP A 16 -20.826 5.134 -0.351 1.00 0.00 C ATOM 227 O TRP A 16 -20.535 4.056 -0.875 1.00 0.00 O ATOM 228 CB TRP A 16 -20.647 7.291 -1.620 1.00 0.00 C ATOM 229 CG TRP A 16 -20.201 8.248 -0.558 1.00 0.00 C ATOM 230 CD1 TRP A 16 -20.955 9.214 0.034 1.00 0.00 C ATOM 231 CD2 TRP A 16 -18.896 8.340 0.025 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.206 9.899 0.958 1.00 0.00 N ATOM 233 CE2 TRP A 16 -18.936 9.381 0.971 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.699 7.640 -0.158 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -17.825 9.741 1.730 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.598 7.999 0.596 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.668 9.040 1.531 1.00 0.00 C ATOM 0 H TRP A 16 -22.674 7.776 -0.241 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.067 5.739 -1.986 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.769 6.818 -2.060 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.140 7.850 -2.415 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -21.992 9.413 -0.191 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.539 10.668 1.540 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.636 6.835 -0.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -17.876 10.545 2.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.667 7.468 0.462 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.790 9.294 2.106 1.00 0.00 H new ATOM 248 N LEU A 17 -20.521 5.436 0.904 1.00 0.00 N ATOM 249 CA LEU A 17 -19.811 4.498 1.767 1.00 0.00 C ATOM 250 C LEU A 17 -20.678 3.275 2.027 1.00 0.00 C ATOM 251 O LEU A 17 -20.186 2.197 2.360 1.00 0.00 O ATOM 252 CB LEU A 17 -19.438 5.159 3.094 1.00 0.00 C ATOM 253 CG LEU A 17 -18.337 6.211 2.997 1.00 0.00 C ATOM 254 CD1 LEU A 17 -18.603 7.355 3.965 1.00 0.00 C ATOM 255 CD2 LEU A 17 -16.976 5.587 3.266 1.00 0.00 C ATOM 0 H LEU A 17 -20.754 6.324 1.349 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.895 4.192 1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.329 5.624 3.516 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -19.121 4.385 3.793 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.335 6.613 1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -17.807 8.095 3.881 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.559 7.821 3.724 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -18.634 6.970 4.984 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.204 6.353 3.192 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.965 5.156 4.267 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.783 4.805 2.532 1.00 0.00 H new ATOM 267 N HIS A 18 -21.977 3.470 1.863 1.00 0.00 N ATOM 268 CA HIS A 18 -22.963 2.433 2.058 1.00 0.00 C ATOM 269 C HIS A 18 -23.280 1.730 0.741 1.00 0.00 C ATOM 270 O HIS A 18 -24.333 1.111 0.591 1.00 0.00 O ATOM 271 CB HIS A 18 -24.221 3.061 2.634 1.00 0.00 C ATOM 272 CG HIS A 18 -23.984 3.826 3.901 1.00 0.00 C ATOM 273 ND1 HIS A 18 -23.101 4.881 3.991 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.522 3.683 5.135 1.00 0.00 C ATOM 275 CE1 HIS A 18 -23.101 5.351 5.223 1.00 0.00 C ATOM 276 NE2 HIS A 18 -23.955 4.643 5.938 1.00 0.00 N ATOM 0 H HIS A 18 -22.376 4.367 1.587 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.570 1.686 2.747 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.656 3.730 1.891 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -24.954 2.277 2.825 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -25.259 2.951 5.433 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.504 6.175 5.585 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -24.161 4.785 6.927 1.00 0.00 H new ATOM 285 N ASN A 19 -22.358 1.837 -0.209 1.00 0.00 N ATOM 286 CA ASN A 19 -22.521 1.224 -1.518 1.00 0.00 C ATOM 287 C ASN A 19 -21.290 0.399 -1.873 1.00 0.00 C ATOM 288 O ASN A 19 -21.398 -0.758 -2.280 1.00 0.00 O ATOM 289 CB ASN A 19 -22.749 2.305 -2.577 1.00 0.00 C ATOM 290 CG ASN A 19 -23.914 1.990 -3.493 1.00 0.00 C ATOM 291 OD1 ASN A 19 -24.451 0.882 -3.476 1.00 0.00 O ATOM 292 ND2 ASN A 19 -24.311 2.966 -4.299 1.00 0.00 N ATOM 0 H ASN A 19 -21.483 2.348 -0.093 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.388 0.564 -1.490 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -22.929 3.260 -2.083 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -21.844 2.420 -3.173 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -25.091 2.814 -4.939 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -23.836 3.869 -4.279 1.00 0.00 H new ATOM 299 N LEU A 20 -20.118 1.008 -1.713 1.00 0.00 N ATOM 300 CA LEU A 20 -18.860 0.334 -2.011 1.00 0.00 C ATOM 301 C LEU A 20 -18.625 -0.827 -1.050 1.00 0.00 C ATOM 302 O LEU A 20 -17.973 -1.810 -1.397 1.00 0.00 O ATOM 303 CB LEU A 20 -17.697 1.324 -1.927 1.00 0.00 C ATOM 304 CG LEU A 20 -17.583 2.074 -0.600 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.631 1.351 0.341 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.123 3.505 -0.833 1.00 0.00 C ATOM 0 H LEU A 20 -20.014 1.966 -1.379 1.00 0.00 H new ATOM 0 HA LEU A 20 -18.919 -0.063 -3.024 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.767 0.784 -2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.801 2.052 -2.731 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.568 2.103 -0.135 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.562 1.899 1.281 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.004 0.345 0.534 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.644 1.290 -0.117 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.048 4.023 0.123 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.148 3.499 -1.320 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -17.843 4.020 -1.469 1.00 0.00 H new ATOM 318 N GLY A 21 -19.164 -0.707 0.161 1.00 0.00 N ATOM 319 CA GLY A 21 -19.001 -1.754 1.153 1.00 0.00 C ATOM 320 C GLY A 21 -19.663 -3.052 0.738 1.00 0.00 C ATOM 321 O GLY A 21 -19.144 -4.135 1.011 1.00 0.00 O ATOM 0 H GLY A 21 -19.710 0.096 0.472 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.938 -1.929 1.321 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.423 -1.421 2.101 1.00 0.00 H new ATOM 325 N ASP A 22 -20.811 -2.946 0.077 1.00 0.00 N ATOM 326 CA ASP A 22 -21.544 -4.122 -0.374 1.00 0.00 C ATOM 327 C ASP A 22 -20.967 -4.651 -1.684 1.00 0.00 C ATOM 328 O ASP A 22 -20.853 -5.863 -1.879 1.00 0.00 O ATOM 329 CB ASP A 22 -23.026 -3.787 -0.555 1.00 0.00 C ATOM 330 CG ASP A 22 -23.839 -4.073 0.692 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.264 -4.020 1.799 1.00 0.00 O ATOM 332 OD2 ASP A 22 -25.049 -4.353 0.561 1.00 0.00 O ATOM 0 H ASP A 22 -21.253 -2.057 -0.158 1.00 0.00 H new ATOM 0 HA ASP A 22 -21.444 -4.896 0.387 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -23.128 -2.734 -0.819 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.427 -4.365 -1.388 1.00 0.00 H new ATOM 337 N GLN A 23 -20.604 -3.737 -2.578 1.00 0.00 N ATOM 338 CA GLN A 23 -20.038 -4.113 -3.869 1.00 0.00 C ATOM 339 C GLN A 23 -18.716 -4.854 -3.689 1.00 0.00 C ATOM 340 O GLN A 23 -18.349 -5.691 -4.513 1.00 0.00 O ATOM 341 CB GLN A 23 -19.826 -2.871 -4.736 1.00 0.00 C ATOM 342 CG GLN A 23 -21.091 -2.054 -4.949 1.00 0.00 C ATOM 343 CD GLN A 23 -21.471 -1.935 -6.412 1.00 0.00 C ATOM 344 OE1 GLN A 23 -20.644 -2.141 -7.300 1.00 0.00 O ATOM 345 NE2 GLN A 23 -22.730 -1.600 -6.670 1.00 0.00 N ATOM 0 H GLN A 23 -20.692 -2.731 -2.433 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.742 -4.780 -4.367 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -19.069 -2.239 -4.272 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -19.434 -3.178 -5.706 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -21.913 -2.515 -4.401 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -20.949 -1.057 -4.532 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -23.382 -1.438 -5.903 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -23.045 -1.504 -7.636 1.00 0.00 H new ATOM 354 N ILE A 24 -18.011 -4.544 -2.602 1.00 0.00 N ATOM 355 CA ILE A 24 -16.735 -5.174 -2.297 1.00 0.00 C ATOM 356 C ILE A 24 -15.871 -5.306 -3.552 1.00 0.00 C ATOM 357 O ILE A 24 -15.655 -6.405 -4.067 1.00 0.00 O ATOM 358 CB ILE A 24 -16.966 -6.553 -1.650 1.00 0.00 C ATOM 359 CG1 ILE A 24 -17.522 -6.382 -0.235 1.00 0.00 C ATOM 360 CG2 ILE A 24 -15.687 -7.381 -1.621 1.00 0.00 C ATOM 361 CD1 ILE A 24 -16.589 -5.635 0.694 1.00 0.00 C ATOM 0 H ILE A 24 -18.309 -3.853 -1.914 1.00 0.00 H new ATOM 0 HA ILE A 24 -16.200 -4.539 -1.591 1.00 0.00 H new ATOM 0 HB ILE A 24 -17.693 -7.091 -2.258 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -18.472 -5.850 -0.288 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -17.731 -7.365 0.186 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -15.889 -8.347 -1.158 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -15.330 -7.535 -2.639 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -14.926 -6.855 -1.045 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -17.047 -5.551 1.679 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -15.647 -6.177 0.777 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -16.400 -4.638 0.295 1.00 0.00 H new ATOM 373 N GLY A 25 -15.385 -4.171 -4.038 1.00 0.00 N ATOM 374 CA GLY A 25 -14.554 -4.169 -5.228 1.00 0.00 C ATOM 375 C GLY A 25 -13.119 -4.574 -4.945 1.00 0.00 C ATOM 376 O GLY A 25 -12.342 -4.810 -5.870 1.00 0.00 O ATOM 0 H GLY A 25 -15.551 -3.251 -3.630 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.980 -4.850 -5.964 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -14.565 -3.173 -5.671 1.00 0.00 H new ATOM 380 N LYS A 26 -12.766 -4.658 -3.666 1.00 0.00 N ATOM 381 CA LYS A 26 -11.414 -5.040 -3.271 1.00 0.00 C ATOM 382 C LYS A 26 -11.248 -6.560 -3.302 1.00 0.00 C ATOM 383 O LYS A 26 -11.969 -7.282 -2.610 1.00 0.00 O ATOM 384 CB LYS A 26 -11.101 -4.506 -1.871 1.00 0.00 C ATOM 385 CG LYS A 26 -9.934 -3.529 -1.840 1.00 0.00 C ATOM 386 CD LYS A 26 -10.342 -2.188 -1.253 1.00 0.00 C ATOM 387 CE LYS A 26 -9.148 -1.258 -1.105 1.00 0.00 C ATOM 388 NZ LYS A 26 -9.216 -0.459 0.150 1.00 0.00 N ATOM 0 H LYS A 26 -13.396 -4.467 -2.887 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.714 -4.603 -3.983 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.988 -4.013 -1.472 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.879 -5.345 -1.212 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.120 -3.952 -1.251 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.554 -3.384 -2.851 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.090 -1.722 -1.894 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.807 -2.342 -0.279 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.229 -1.844 -1.113 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.104 -0.585 -1.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.384 0.162 0.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.080 0.120 0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.232 -1.100 0.969 1.00 0.00 H new ATOM 402 N PRO A 27 -10.296 -7.072 -4.103 1.00 0.00 N ATOM 403 CA PRO A 27 -10.050 -8.514 -4.210 1.00 0.00 C ATOM 404 C PRO A 27 -9.829 -9.166 -2.850 1.00 0.00 C ATOM 405 O PRO A 27 -10.337 -10.255 -2.583 1.00 0.00 O ATOM 406 CB PRO A 27 -8.777 -8.599 -5.056 1.00 0.00 C ATOM 407 CG PRO A 27 -8.762 -7.336 -5.846 1.00 0.00 C ATOM 408 CD PRO A 27 -9.388 -6.291 -4.966 1.00 0.00 C ATOM 0 HA PRO A 27 -10.901 -9.040 -4.644 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.890 -8.684 -4.429 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -8.792 -9.473 -5.707 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -7.744 -7.058 -6.118 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -9.321 -7.450 -6.775 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -8.639 -5.756 -4.382 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -9.929 -5.546 -5.549 1.00 0.00 H new ATOM 416 N TYR A 28 -9.066 -8.495 -1.995 1.00 0.00 N ATOM 417 CA TYR A 28 -8.774 -9.010 -0.660 1.00 0.00 C ATOM 418 C TYR A 28 -8.191 -7.917 0.229 1.00 0.00 C ATOM 419 O TYR A 28 -7.222 -8.143 0.954 1.00 0.00 O ATOM 420 CB TYR A 28 -7.803 -10.192 -0.743 1.00 0.00 C ATOM 421 CG TYR A 28 -6.764 -10.060 -1.836 1.00 0.00 C ATOM 422 CD1 TYR A 28 -6.182 -8.832 -2.128 1.00 0.00 C ATOM 423 CD2 TYR A 28 -6.366 -11.166 -2.578 1.00 0.00 C ATOM 424 CE1 TYR A 28 -5.235 -8.710 -3.125 1.00 0.00 C ATOM 425 CE2 TYR A 28 -5.418 -11.051 -3.578 1.00 0.00 C ATOM 426 CZ TYR A 28 -4.856 -9.822 -3.847 1.00 0.00 C ATOM 427 OH TYR A 28 -3.912 -9.703 -4.842 1.00 0.00 O ATOM 0 H TYR A 28 -8.638 -7.593 -2.201 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.710 -9.352 -0.218 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -7.295 -10.300 0.216 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.373 -11.107 -0.906 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.476 -7.958 -1.565 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.804 -12.131 -2.370 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -4.793 -7.748 -3.339 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.120 -11.920 -4.145 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.757 -10.579 -5.253 1.00 0.00 H new ATOM 437 N ASN A 29 -8.791 -6.730 0.173 1.00 0.00 N ATOM 438 CA ASN A 29 -8.335 -5.599 0.973 1.00 0.00 C ATOM 439 C ASN A 29 -6.827 -5.400 0.833 1.00 0.00 C ATOM 440 O ASN A 29 -6.042 -5.970 1.592 1.00 0.00 O ATOM 441 CB ASN A 29 -8.709 -5.814 2.441 1.00 0.00 C ATOM 442 CG ASN A 29 -8.163 -4.729 3.353 1.00 0.00 C ATOM 443 OD1 ASN A 29 -7.011 -4.788 3.785 1.00 0.00 O ATOM 444 ND2 ASN A 29 -8.989 -3.733 3.649 1.00 0.00 N ATOM 0 H ASN A 29 -9.596 -6.528 -0.420 1.00 0.00 H new ATOM 0 HA ASN A 29 -8.828 -4.698 0.607 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -9.795 -5.847 2.533 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -8.331 -6.782 2.769 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -8.677 -2.976 4.257 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.935 -3.725 3.268 1.00 0.00 H new ATOM 451 N SER A 30 -6.430 -4.593 -0.145 1.00 0.00 N ATOM 452 CA SER A 30 -5.023 -4.319 -0.391 1.00 0.00 C ATOM 453 C SER A 30 -4.719 -2.834 -0.177 1.00 0.00 C ATOM 454 O SER A 30 -5.161 -2.242 0.807 1.00 0.00 O ATOM 455 CB SER A 30 -4.651 -4.760 -1.810 1.00 0.00 C ATOM 456 OG SER A 30 -3.245 -4.867 -1.960 1.00 0.00 O ATOM 0 H SER A 30 -7.068 -4.116 -0.782 1.00 0.00 H new ATOM 0 HA SER A 30 -4.419 -4.886 0.318 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.117 -5.721 -2.029 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.043 -4.043 -2.531 1.00 0.00 H new ATOM 0 HG SER A 30 -3.034 -5.152 -2.874 1.00 0.00 H new ATOM 462 N SER A 31 -3.967 -2.238 -1.096 1.00 0.00 N ATOM 463 CA SER A 31 -3.611 -0.824 -0.997 1.00 0.00 C ATOM 464 C SER A 31 -2.642 -0.588 0.156 1.00 0.00 C ATOM 465 O SER A 31 -2.991 -0.772 1.322 1.00 0.00 O ATOM 466 CB SER A 31 -4.863 0.034 -0.812 1.00 0.00 C ATOM 467 OG SER A 31 -4.651 1.355 -1.279 1.00 0.00 O ATOM 0 H SER A 31 -3.591 -2.710 -1.918 1.00 0.00 H new ATOM 0 HA SER A 31 -3.121 -0.535 -1.927 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.698 -0.415 -1.350 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.139 0.058 0.242 1.00 0.00 H new ATOM 0 HG SER A 31 -5.467 1.882 -1.151 1.00 0.00 H new ATOM 473 N GLY A 32 -1.422 -0.179 -0.178 1.00 0.00 N ATOM 474 CA GLY A 32 -0.420 0.077 0.839 1.00 0.00 C ATOM 475 C GLY A 32 0.916 0.480 0.245 1.00 0.00 C ATOM 476 O GLY A 32 1.959 -0.048 0.627 1.00 0.00 O ATOM 0 H GLY A 32 -1.110 -0.020 -1.136 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.773 0.867 1.502 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.289 -0.817 1.449 1.00 0.00 H new ATOM 480 N LEU A 33 0.882 1.420 -0.695 1.00 0.00 N ATOM 481 CA LEU A 33 2.096 1.894 -1.347 1.00 0.00 C ATOM 482 C LEU A 33 3.037 2.545 -0.338 1.00 0.00 C ATOM 483 O LEU A 33 2.645 2.836 0.792 1.00 0.00 O ATOM 484 CB LEU A 33 1.746 2.888 -2.456 1.00 0.00 C ATOM 485 CG LEU A 33 2.477 2.665 -3.782 1.00 0.00 C ATOM 486 CD1 LEU A 33 1.550 2.933 -4.958 1.00 0.00 C ATOM 487 CD2 LEU A 33 3.716 3.546 -3.863 1.00 0.00 C ATOM 0 H LEU A 33 0.026 1.868 -1.022 1.00 0.00 H new ATOM 0 HA LEU A 33 2.605 1.036 -1.786 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.672 2.842 -2.639 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.966 3.895 -2.103 1.00 0.00 H new ATOM 0 HG LEU A 33 2.793 1.623 -3.828 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.089 2.769 -5.891 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.696 2.258 -4.909 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.200 3.965 -4.918 1.00 0.00 H new ATOM 0 HD21 LEU A 33 4.223 3.374 -4.812 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.423 4.593 -3.793 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.390 3.302 -3.042 1.00 0.00 H new ATOM 499 N GLY A 34 4.278 2.770 -0.756 1.00 0.00 N ATOM 500 CA GLY A 34 5.255 3.386 0.123 1.00 0.00 C ATOM 501 C GLY A 34 6.681 3.052 -0.270 1.00 0.00 C ATOM 502 O GLY A 34 7.555 3.918 -0.253 1.00 0.00 O ATOM 0 H GLY A 34 4.625 2.537 -1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.121 4.468 0.108 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.077 3.057 1.147 1.00 0.00 H new ATOM 506 N GLY A 35 6.917 1.793 -0.628 1.00 0.00 N ATOM 507 CA GLY A 35 8.248 1.371 -1.023 1.00 0.00 C ATOM 508 C GLY A 35 8.245 0.585 -2.323 1.00 0.00 C ATOM 509 O GLY A 35 7.357 -0.236 -2.551 1.00 0.00 O ATOM 0 H GLY A 35 6.210 1.058 -0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.886 2.248 -1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.681 0.759 -0.232 1.00 0.00 H new ATOM 513 N PRO A 36 9.235 0.816 -3.205 1.00 0.00 N ATOM 514 CA PRO A 36 9.328 0.114 -4.488 1.00 0.00 C ATOM 515 C PRO A 36 9.739 -1.345 -4.322 1.00 0.00 C ATOM 516 O PRO A 36 9.189 -2.233 -4.974 1.00 0.00 O ATOM 517 CB PRO A 36 10.408 0.891 -5.240 1.00 0.00 C ATOM 518 CG PRO A 36 11.262 1.478 -4.172 1.00 0.00 C ATOM 519 CD PRO A 36 10.339 1.778 -3.021 1.00 0.00 C ATOM 0 HA PRO A 36 8.369 0.082 -5.005 1.00 0.00 H new ATOM 0 HB2 PRO A 36 10.985 0.236 -5.893 1.00 0.00 H new ATOM 0 HB3 PRO A 36 9.972 1.667 -5.870 1.00 0.00 H new ATOM 0 HG2 PRO A 36 12.046 0.782 -3.873 1.00 0.00 H new ATOM 0 HG3 PRO A 36 11.757 2.384 -4.522 1.00 0.00 H new ATOM 0 HD2 PRO A 36 10.836 1.639 -2.061 1.00 0.00 H new ATOM 0 HD3 PRO A 36 9.983 2.808 -3.050 1.00 0.00 H new ATOM 527 N SER A 37 10.708 -1.587 -3.444 1.00 0.00 N ATOM 528 CA SER A 37 11.191 -2.941 -3.192 1.00 0.00 C ATOM 529 C SER A 37 10.049 -3.848 -2.743 1.00 0.00 C ATOM 530 O SER A 37 9.914 -4.975 -3.220 1.00 0.00 O ATOM 531 CB SER A 37 12.292 -2.922 -2.130 1.00 0.00 C ATOM 532 OG SER A 37 13.326 -3.836 -2.451 1.00 0.00 O ATOM 0 H SER A 37 11.174 -0.864 -2.896 1.00 0.00 H new ATOM 0 HA SER A 37 11.601 -3.335 -4.122 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.704 -1.916 -2.047 1.00 0.00 H new ATOM 0 HB3 SER A 37 11.868 -3.174 -1.158 1.00 0.00 H new ATOM 0 HG SER A 37 14.018 -3.804 -1.758 1.00 0.00 H new ATOM 538 N ILE A 38 9.230 -3.347 -1.826 1.00 0.00 N ATOM 539 CA ILE A 38 8.098 -4.109 -1.315 1.00 0.00 C ATOM 540 C ILE A 38 7.062 -4.349 -2.406 1.00 0.00 C ATOM 541 O ILE A 38 6.735 -5.493 -2.730 1.00 0.00 O ATOM 542 CB ILE A 38 7.426 -3.389 -0.134 1.00 0.00 C ATOM 543 CG1 ILE A 38 8.471 -2.968 0.902 1.00 0.00 C ATOM 544 CG2 ILE A 38 6.368 -4.279 0.501 1.00 0.00 C ATOM 545 CD1 ILE A 38 8.718 -1.476 0.940 1.00 0.00 C ATOM 0 H ILE A 38 9.329 -2.416 -1.421 1.00 0.00 H new ATOM 0 HA ILE A 38 8.489 -5.067 -0.972 1.00 0.00 H new ATOM 0 HB ILE A 38 6.936 -2.491 -0.511 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.147 -3.300 1.888 1.00 0.00 H new ATOM 0 HG13 ILE A 38 9.410 -3.478 0.687 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.903 -3.753 1.335 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.608 -4.527 -0.240 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.833 -5.195 0.864 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.470 -1.251 1.697 1.00 0.00 H new ATOM 0 HD12 ILE A 38 9.073 -1.141 -0.035 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.790 -0.960 1.186 1.00 0.00 H new ATOM 557 N LYS A 39 6.548 -3.264 -2.977 1.00 0.00 N ATOM 558 CA LYS A 39 5.548 -3.358 -4.036 1.00 0.00 C ATOM 559 C LYS A 39 5.980 -4.355 -5.107 1.00 0.00 C ATOM 560 O LYS A 39 5.143 -4.981 -5.759 1.00 0.00 O ATOM 561 CB LYS A 39 5.310 -1.985 -4.667 1.00 0.00 C ATOM 562 CG LYS A 39 4.069 -1.927 -5.544 1.00 0.00 C ATOM 563 CD LYS A 39 4.073 -0.693 -6.434 1.00 0.00 C ATOM 564 CE LYS A 39 3.523 -1.004 -7.816 1.00 0.00 C ATOM 565 NZ LYS A 39 2.096 -1.427 -7.765 1.00 0.00 N ATOM 0 H LYS A 39 6.807 -2.310 -2.725 1.00 0.00 H new ATOM 0 HA LYS A 39 4.618 -3.711 -3.591 1.00 0.00 H new ATOM 0 HB2 LYS A 39 5.221 -1.241 -3.876 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.180 -1.713 -5.264 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.017 -2.823 -6.163 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.178 -1.921 -4.916 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.476 0.093 -5.972 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.090 -0.310 -6.523 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.618 -0.123 -8.451 1.00 0.00 H new ATOM 0 HE3 LYS A 39 4.119 -1.793 -8.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.750 -1.597 -8.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.013 -2.302 -7.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.528 -0.678 -7.320 1.00 0.00 H new ATOM 579 N ASP A 40 7.290 -4.506 -5.277 1.00 0.00 N ATOM 580 CA ASP A 40 7.829 -5.435 -6.262 1.00 0.00 C ATOM 581 C ASP A 40 7.935 -6.837 -5.676 1.00 0.00 C ATOM 582 O ASP A 40 7.867 -7.830 -6.401 1.00 0.00 O ATOM 583 CB ASP A 40 9.199 -4.961 -6.751 1.00 0.00 C ATOM 584 CG ASP A 40 9.382 -5.163 -8.242 1.00 0.00 C ATOM 585 OD1 ASP A 40 8.944 -4.287 -9.017 1.00 0.00 O ATOM 586 OD2 ASP A 40 9.964 -6.197 -8.635 1.00 0.00 O ATOM 0 H ASP A 40 7.996 -3.997 -4.746 1.00 0.00 H new ATOM 0 HA ASP A 40 7.147 -5.466 -7.111 1.00 0.00 H new ATOM 0 HB2 ASP A 40 9.321 -3.904 -6.513 1.00 0.00 H new ATOM 0 HB3 ASP A 40 9.980 -5.501 -6.215 1.00 0.00 H new ATOM 591 N LYS A 41 8.084 -6.913 -4.359 1.00 0.00 N ATOM 592 CA LYS A 41 8.176 -8.193 -3.677 1.00 0.00 C ATOM 593 C LYS A 41 6.812 -8.872 -3.649 1.00 0.00 C ATOM 594 O LYS A 41 6.709 -10.080 -3.438 1.00 0.00 O ATOM 595 CB LYS A 41 8.702 -8.005 -2.252 1.00 0.00 C ATOM 596 CG LYS A 41 9.715 -9.059 -1.835 1.00 0.00 C ATOM 597 CD LYS A 41 10.995 -8.430 -1.305 1.00 0.00 C ATOM 598 CE LYS A 41 12.122 -8.519 -2.323 1.00 0.00 C ATOM 599 NZ LYS A 41 11.752 -7.886 -3.618 1.00 0.00 N ATOM 0 H LYS A 41 8.143 -6.102 -3.744 1.00 0.00 H new ATOM 0 HA LYS A 41 8.875 -8.827 -4.223 1.00 0.00 H new ATOM 0 HB2 LYS A 41 9.160 -7.019 -2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.862 -8.025 -1.558 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.279 -9.699 -1.068 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.949 -9.697 -2.688 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.812 -7.385 -1.054 1.00 0.00 H new ATOM 0 HD3 LYS A 41 11.294 -8.931 -0.384 1.00 0.00 H new ATOM 0 HE2 LYS A 41 13.012 -8.033 -1.923 1.00 0.00 H new ATOM 0 HE3 LYS A 41 12.378 -9.565 -2.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 12.598 -7.800 -4.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 11.044 -8.474 -4.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 11.355 -6.941 -3.442 1.00 0.00 H new ATOM 613 N TYR A 42 5.762 -8.082 -3.872 1.00 0.00 N ATOM 614 CA TYR A 42 4.398 -8.605 -3.883 1.00 0.00 C ATOM 615 C TYR A 42 3.586 -7.979 -5.013 1.00 0.00 C ATOM 616 O TYR A 42 2.342 -7.952 -4.899 1.00 0.00 O ATOM 617 CB TYR A 42 3.707 -8.347 -2.541 1.00 0.00 C ATOM 618 CG TYR A 42 4.622 -8.491 -1.348 1.00 0.00 C ATOM 619 CD1 TYR A 42 5.402 -7.428 -0.920 1.00 0.00 C ATOM 620 CD2 TYR A 42 4.710 -9.692 -0.654 1.00 0.00 C ATOM 621 CE1 TYR A 42 6.245 -7.553 0.165 1.00 0.00 C ATOM 622 CE2 TYR A 42 5.550 -9.825 0.436 1.00 0.00 C ATOM 623 CZ TYR A 42 6.316 -8.752 0.841 1.00 0.00 C ATOM 624 OH TYR A 42 7.155 -8.880 1.924 1.00 0.00 O ATOM 625 OXT TYR A 42 4.199 -7.523 -6.000 1.00 1.00 O ATOM 0 H TYR A 42 5.830 -7.079 -4.047 1.00 0.00 H new ATOM 0 HA TYR A 42 4.455 -9.681 -4.048 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.287 -7.341 -2.546 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.873 -9.040 -2.433 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.349 -6.486 -1.445 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.113 -10.534 -0.971 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.847 -6.715 0.483 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.606 -10.764 0.967 1.00 0.00 H new ATOM 0 HH TYR A 42 7.085 -9.788 2.287 1.00 0.00 H new TER 635 TYR A 42