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 Set 1.1: A 4 ASN : amide:sc= -0.913 X(o=-0.97,f=-0.76) USER MOD Set 1.2: A 7 GLN : amide:sc= -0.061 K(o=-0.97,f=-2!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HE2:sc= -1.17 K(o=-1.2,f=-1.8) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 27:sc= 0.117 USER MOD Single : A 18 HIS : no HD1:sc= -0.799 K(o=-0.8,f=-2.3!) USER MOD Single : A 19 ASN : amide:sc= -0.179 K(o=-0.18,f=-1.6!) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-0.55) 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=-0.00818 X(o=-0.0082,f=-0.0082) USER MOD Single : A 30 SER OG : rot 180:sc= 0 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+ -169:sc=-0.00545 (180deg=-0.215) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -42.519 29.077 5.074 1.00 0.00 N ATOM 2 CA ALA A 1 -42.086 28.119 6.122 1.00 0.00 C ATOM 3 C ALA A 1 -42.687 26.737 5.882 1.00 0.00 C ATOM 4 O ALA A 1 -43.906 26.583 5.816 1.00 0.00 O ATOM 5 CB ALA A 1 -42.479 28.631 7.500 1.00 0.00 C ATOM 0 H1 ALA A 1 -42.097 30.009 5.260 1.00 0.00 H new ATOM 0 H2 ALA A 1 -42.208 28.736 4.142 1.00 0.00 H new ATOM 0 H3 ALA A 1 -43.556 29.158 5.085 1.00 0.00 H new ATOM 0 HA ALA A 1 -41.001 28.031 6.073 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -42.155 27.919 8.259 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -42.002 29.594 7.680 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -43.562 28.747 7.550 1.00 0.00 H new ATOM 13 N ILE A 2 -41.822 25.736 5.753 1.00 0.00 N ATOM 14 CA ILE A 2 -42.268 24.368 5.519 1.00 0.00 C ATOM 15 C ILE A 2 -41.578 23.396 6.470 1.00 0.00 C ATOM 16 O ILE A 2 -40.414 23.581 6.827 1.00 0.00 O ATOM 17 CB ILE A 2 -41.996 23.927 4.068 1.00 0.00 C ATOM 18 CG1 ILE A 2 -42.504 24.987 3.088 1.00 0.00 C ATOM 19 CG2 ILE A 2 -42.653 22.583 3.790 1.00 0.00 C ATOM 20 CD1 ILE A 2 -44.004 25.179 3.130 1.00 0.00 C ATOM 0 H ILE A 2 -40.809 25.847 5.807 1.00 0.00 H new ATOM 0 HA ILE A 2 -43.343 24.351 5.700 1.00 0.00 H new ATOM 0 HB ILE A 2 -40.920 23.818 3.932 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -42.018 25.937 3.309 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -42.210 24.706 2.077 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -42.452 22.285 2.761 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -42.249 21.833 4.470 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -43.729 22.666 3.939 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -44.293 25.945 2.410 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -44.498 24.240 2.880 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -44.303 25.491 4.131 1.00 0.00 H new ATOM 32 N GLY A 3 -42.303 22.360 6.879 1.00 0.00 N ATOM 33 CA GLY A 3 -41.745 21.374 7.784 1.00 0.00 C ATOM 34 C GLY A 3 -41.751 19.976 7.196 1.00 0.00 C ATOM 35 O GLY A 3 -40.805 19.211 7.387 1.00 0.00 O ATOM 0 H GLY A 3 -43.268 22.186 6.599 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -40.722 21.654 8.036 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -42.314 21.376 8.714 1.00 0.00 H new ATOM 39 N ASN A 4 -42.821 19.643 6.480 1.00 0.00 N ATOM 40 CA ASN A 4 -42.953 18.328 5.861 1.00 0.00 C ATOM 41 C ASN A 4 -43.170 17.256 6.921 1.00 0.00 C ATOM 42 O ASN A 4 -42.566 16.183 6.874 1.00 0.00 O ATOM 43 CB ASN A 4 -41.714 18.000 5.024 1.00 0.00 C ATOM 44 CG ASN A 4 -41.236 19.182 4.203 1.00 0.00 C ATOM 45 OD1 ASN A 4 -41.758 19.450 3.121 1.00 0.00 O ATOM 46 ND2 ASN A 4 -40.239 19.894 4.713 1.00 0.00 N ATOM 0 H ASN A 4 -43.611 20.267 6.314 1.00 0.00 H new ATOM 0 HA ASN A 4 -43.822 18.348 5.203 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -40.911 17.672 5.684 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -41.940 17.167 4.358 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -39.875 20.700 4.204 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -39.836 19.635 5.614 1.00 0.00 H new ATOM 53 N MET A 5 -44.037 17.558 7.882 1.00 0.00 N ATOM 54 CA MET A 5 -44.342 16.645 8.963 1.00 0.00 C ATOM 55 C MET A 5 -44.752 15.271 8.434 1.00 0.00 C ATOM 56 O MET A 5 -45.874 15.086 7.965 1.00 0.00 O ATOM 57 CB MET A 5 -45.455 17.234 9.829 1.00 0.00 C ATOM 58 CG MET A 5 -45.079 17.369 11.295 1.00 0.00 C ATOM 59 SD MET A 5 -44.532 15.812 12.019 1.00 0.00 S ATOM 60 CE MET A 5 -45.975 15.357 12.978 1.00 0.00 C ATOM 0 H MET A 5 -44.544 18.442 7.928 1.00 0.00 H new ATOM 0 HA MET A 5 -43.443 16.511 9.565 1.00 0.00 H new ATOM 0 HB2 MET A 5 -45.725 18.216 9.440 1.00 0.00 H new ATOM 0 HB3 MET A 5 -46.340 16.604 9.746 1.00 0.00 H new ATOM 0 HG2 MET A 5 -44.286 18.110 11.396 1.00 0.00 H new ATOM 0 HG3 MET A 5 -45.937 17.743 11.853 1.00 0.00 H new ATOM 0 HE1 MET A 5 -45.790 14.411 13.487 1.00 0.00 H new ATOM 0 HE2 MET A 5 -46.180 16.132 13.716 1.00 0.00 H new ATOM 0 HE3 MET A 5 -46.834 15.251 12.315 1.00 0.00 H new ATOM 70 N GLU A 6 -43.834 14.313 8.517 1.00 0.00 N ATOM 71 CA GLU A 6 -44.099 12.955 8.051 1.00 0.00 C ATOM 72 C GLU A 6 -44.523 12.957 6.583 1.00 0.00 C ATOM 73 O GLU A 6 -45.534 12.357 6.218 1.00 0.00 O ATOM 74 CB GLU A 6 -45.184 12.303 8.911 1.00 0.00 C ATOM 75 CG GLU A 6 -45.449 10.849 8.557 1.00 0.00 C ATOM 76 CD GLU A 6 -46.927 10.513 8.550 1.00 0.00 C ATOM 77 OE1 GLU A 6 -47.518 10.407 9.646 1.00 0.00 O ATOM 78 OE2 GLU A 6 -47.494 10.353 7.448 1.00 0.00 O ATOM 0 H GLU A 6 -42.900 14.451 8.903 1.00 0.00 H new ATOM 0 HA GLU A 6 -43.179 12.377 8.142 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -44.891 12.366 9.959 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -46.109 12.869 8.804 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -45.026 10.635 7.575 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -44.937 10.205 9.272 1.00 0.00 H new ATOM 85 N GLN A 7 -43.742 13.634 5.749 1.00 0.00 N ATOM 86 CA GLN A 7 -44.033 13.716 4.325 1.00 0.00 C ATOM 87 C GLN A 7 -43.267 12.641 3.554 1.00 0.00 C ATOM 88 O GLN A 7 -42.406 11.961 4.111 1.00 0.00 O ATOM 89 CB GLN A 7 -43.668 15.107 3.800 1.00 0.00 C ATOM 90 CG GLN A 7 -44.866 15.904 3.308 1.00 0.00 C ATOM 91 CD GLN A 7 -44.475 16.991 2.326 1.00 0.00 C ATOM 92 OE1 GLN A 7 -43.803 16.730 1.328 1.00 0.00 O ATOM 93 NE2 GLN A 7 -44.899 18.219 2.602 1.00 0.00 N ATOM 0 H GLN A 7 -42.901 14.135 6.036 1.00 0.00 H new ATOM 0 HA GLN A 7 -45.099 13.547 4.176 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -43.170 15.666 4.592 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -42.952 15.003 2.985 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -45.578 15.229 2.833 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -45.374 16.354 4.161 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -45.454 18.391 3.441 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -44.670 18.991 1.975 1.00 0.00 H new ATOM 102 N PRO A 8 -43.571 12.471 2.255 1.00 0.00 N ATOM 103 CA PRO A 8 -42.907 11.472 1.414 1.00 0.00 C ATOM 104 C PRO A 8 -41.522 11.921 0.966 1.00 0.00 C ATOM 105 O PRO A 8 -41.387 12.745 0.059 1.00 0.00 O ATOM 106 CB PRO A 8 -43.846 11.357 0.215 1.00 0.00 C ATOM 107 CG PRO A 8 -44.473 12.703 0.099 1.00 0.00 C ATOM 108 CD PRO A 8 -44.587 13.237 1.505 1.00 0.00 C ATOM 0 HA PRO A 8 -42.741 10.532 1.941 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -43.301 11.094 -0.692 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -44.596 10.582 0.372 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -43.866 13.363 -0.520 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -45.453 12.636 -0.373 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -44.390 14.308 1.543 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -45.586 13.082 1.912 1.00 0.00 H new ATOM 116 N HIS A 9 -40.493 11.376 1.605 1.00 0.00 N ATOM 117 CA HIS A 9 -39.116 11.720 1.271 1.00 0.00 C ATOM 118 C HIS A 9 -38.399 10.535 0.631 1.00 0.00 C ATOM 119 O HIS A 9 -37.690 9.789 1.305 1.00 0.00 O ATOM 120 CB HIS A 9 -38.362 12.171 2.525 1.00 0.00 C ATOM 121 CG HIS A 9 -39.104 13.190 3.333 1.00 0.00 C ATOM 122 ND1 HIS A 9 -38.767 13.509 4.632 1.00 0.00 N ATOM 123 CD2 HIS A 9 -40.171 13.966 3.023 1.00 0.00 C ATOM 124 CE1 HIS A 9 -39.594 14.435 5.085 1.00 0.00 C ATOM 125 NE2 HIS A 9 -40.454 14.730 4.128 1.00 0.00 N ATOM 0 H HIS A 9 -40.586 10.694 2.358 1.00 0.00 H new ATOM 0 HA HIS A 9 -39.137 12.540 0.553 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -38.159 11.301 3.150 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -37.397 12.584 2.231 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -37.999 13.095 5.161 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -40.700 13.981 2.082 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -39.570 14.876 6.071 1.00 0.00 H new ATOM 134 N MET A 10 -38.589 10.372 -0.674 1.00 0.00 N ATOM 135 CA MET A 10 -37.959 9.279 -1.407 1.00 0.00 C ATOM 136 C MET A 10 -36.890 9.808 -2.359 1.00 0.00 C ATOM 137 O MET A 10 -36.946 9.580 -3.567 1.00 0.00 O ATOM 138 CB MET A 10 -39.005 8.469 -2.187 1.00 0.00 C ATOM 139 CG MET A 10 -40.285 9.236 -2.481 1.00 0.00 C ATOM 140 SD MET A 10 -41.602 8.176 -3.110 1.00 0.00 S ATOM 141 CE MET A 10 -42.521 9.339 -4.114 1.00 0.00 C ATOM 0 H MET A 10 -39.173 10.982 -1.246 1.00 0.00 H new ATOM 0 HA MET A 10 -37.482 8.622 -0.680 1.00 0.00 H new ATOM 0 HB2 MET A 10 -38.566 8.139 -3.129 1.00 0.00 H new ATOM 0 HB3 MET A 10 -39.253 7.572 -1.619 1.00 0.00 H new ATOM 0 HG2 MET A 10 -40.625 9.730 -1.571 1.00 0.00 H new ATOM 0 HG3 MET A 10 -40.075 10.019 -3.209 1.00 0.00 H new ATOM 0 HE1 MET A 10 -43.370 8.832 -4.572 1.00 0.00 H new ATOM 0 HE2 MET A 10 -42.880 10.156 -3.488 1.00 0.00 H new ATOM 0 HE3 MET A 10 -41.873 9.738 -4.894 1.00 0.00 H new ATOM 151 N ASP A 11 -35.914 10.518 -1.803 1.00 0.00 N ATOM 152 CA ASP A 11 -34.830 11.082 -2.597 1.00 0.00 C ATOM 153 C ASP A 11 -33.527 11.094 -1.806 1.00 0.00 C ATOM 154 O ASP A 11 -33.094 12.138 -1.316 1.00 0.00 O ATOM 155 CB ASP A 11 -35.183 12.502 -3.045 1.00 0.00 C ATOM 156 CG ASP A 11 -36.132 12.516 -4.228 1.00 0.00 C ATOM 157 OD1 ASP A 11 -35.660 12.326 -5.369 1.00 0.00 O ATOM 158 OD2 ASP A 11 -37.345 12.719 -4.014 1.00 0.00 O ATOM 0 H ASP A 11 -35.852 10.716 -0.804 1.00 0.00 H new ATOM 0 HA ASP A 11 -34.693 10.455 -3.478 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -35.636 13.040 -2.213 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -34.269 13.034 -3.309 1.00 0.00 H new ATOM 163 N SER A 12 -32.904 9.926 -1.685 1.00 0.00 N ATOM 164 CA SER A 12 -31.650 9.800 -0.952 1.00 0.00 C ATOM 165 C SER A 12 -30.460 9.783 -1.907 1.00 0.00 C ATOM 166 O SER A 12 -30.417 8.990 -2.846 1.00 0.00 O ATOM 167 CB SER A 12 -31.656 8.527 -0.104 1.00 0.00 C ATOM 168 OG SER A 12 -31.957 7.389 -0.893 1.00 0.00 O ATOM 0 H SER A 12 -33.248 9.053 -2.085 1.00 0.00 H new ATOM 0 HA SER A 12 -31.554 10.665 -0.296 1.00 0.00 H new ATOM 0 HB2 SER A 12 -30.683 8.398 0.370 1.00 0.00 H new ATOM 0 HB3 SER A 12 -32.390 8.623 0.696 1.00 0.00 H new ATOM 0 HG SER A 12 -31.688 7.554 -1.821 1.00 0.00 H new ATOM 174 N ARG A 13 -29.497 10.666 -1.659 1.00 0.00 N ATOM 175 CA ARG A 13 -28.307 10.752 -2.496 1.00 0.00 C ATOM 176 C ARG A 13 -27.071 10.283 -1.736 1.00 0.00 C ATOM 177 O ARG A 13 -26.153 9.706 -2.319 1.00 0.00 O ATOM 178 CB ARG A 13 -28.103 12.187 -2.984 1.00 0.00 C ATOM 179 CG ARG A 13 -27.081 12.308 -4.100 1.00 0.00 C ATOM 180 CD ARG A 13 -26.394 13.664 -4.083 1.00 0.00 C ATOM 181 NE ARG A 13 -25.199 13.682 -4.921 1.00 0.00 N ATOM 182 CZ ARG A 13 -25.221 13.826 -6.244 1.00 0.00 C ATOM 183 NH1 ARG A 13 -26.376 13.960 -6.884 1.00 0.00 N ATOM 184 NH2 ARG A 13 -24.086 13.834 -6.929 1.00 0.00 N ATOM 0 H ARG A 13 -29.518 11.331 -0.886 1.00 0.00 H new ATOM 0 HA ARG A 13 -28.453 10.099 -3.357 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -29.057 12.583 -3.331 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -27.787 12.806 -2.144 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -26.335 11.520 -3.998 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -27.572 12.160 -5.062 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -27.091 14.428 -4.429 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -26.123 13.920 -3.059 1.00 0.00 H new ATOM 0 HE ARG A 13 -24.292 13.578 -4.465 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -27.252 13.953 -6.362 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -26.387 14.070 -7.898 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -23.196 13.730 -6.442 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -24.103 13.944 -7.943 1.00 0.00 H new ATOM 198 N ILE A 14 -27.055 10.533 -0.431 1.00 0.00 N ATOM 199 CA ILE A 14 -25.930 10.136 0.409 1.00 0.00 C ATOM 200 C ILE A 14 -25.933 8.630 0.650 1.00 0.00 C ATOM 201 O ILE A 14 -26.972 7.977 0.562 1.00 0.00 O ATOM 202 CB ILE A 14 -25.956 10.873 1.763 1.00 0.00 C ATOM 203 CG1 ILE A 14 -24.735 10.501 2.611 1.00 0.00 C ATOM 204 CG2 ILE A 14 -27.243 10.561 2.514 1.00 0.00 C ATOM 205 CD1 ILE A 14 -23.415 10.886 1.978 1.00 0.00 C ATOM 0 H ILE A 14 -27.807 11.008 0.068 1.00 0.00 H new ATOM 0 HA ILE A 14 -25.019 10.410 -0.122 1.00 0.00 H new ATOM 0 HB ILE A 14 -25.919 11.945 1.568 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -24.817 10.987 3.583 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -24.742 9.426 2.790 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -27.245 11.089 3.467 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -28.098 10.882 1.919 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -27.308 9.488 2.694 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -22.597 10.592 2.635 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -23.310 10.379 1.019 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -23.386 11.965 1.824 1.00 0.00 H new ATOM 217 N GLY A 15 -24.761 8.089 0.955 1.00 0.00 N ATOM 218 CA GLY A 15 -24.637 6.669 1.208 1.00 0.00 C ATOM 219 C GLY A 15 -23.600 5.998 0.329 1.00 0.00 C ATOM 220 O GLY A 15 -23.533 4.771 0.272 1.00 0.00 O ATOM 0 H GLY A 15 -23.889 8.613 1.032 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.373 6.514 2.254 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.604 6.192 1.049 1.00 0.00 H new ATOM 224 N TRP A 16 -22.786 6.795 -0.357 1.00 0.00 N ATOM 225 CA TRP A 16 -21.750 6.252 -1.229 1.00 0.00 C ATOM 226 C TRP A 16 -20.919 5.211 -0.487 1.00 0.00 C ATOM 227 O TRP A 16 -20.626 4.134 -1.013 1.00 0.00 O ATOM 228 CB TRP A 16 -20.846 7.360 -1.779 1.00 0.00 C ATOM 229 CG TRP A 16 -20.347 8.309 -0.734 1.00 0.00 C ATOM 230 CD1 TRP A 16 -21.081 9.242 -0.067 1.00 0.00 C ATOM 231 CD2 TRP A 16 -19.006 8.425 -0.246 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.284 9.929 0.815 1.00 0.00 N ATOM 233 CE2 TRP A 16 -19.003 9.447 0.723 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.808 7.764 -0.530 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -17.851 9.821 1.407 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.664 8.136 0.150 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.692 9.157 1.109 1.00 0.00 C ATOM 0 H TRP A 16 -22.823 7.814 -0.326 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.245 5.772 -2.073 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.992 6.904 -2.279 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.395 7.922 -2.534 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -22.137 9.416 -0.211 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.594 10.676 1.437 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.777 6.976 -1.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -17.870 10.607 2.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.733 7.631 -0.061 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.781 9.425 1.623 1.00 0.00 H new ATOM 248 N LEU A 17 -20.568 5.537 0.749 1.00 0.00 N ATOM 249 CA LEU A 17 -19.796 4.629 1.591 1.00 0.00 C ATOM 250 C LEU A 17 -20.623 3.393 1.915 1.00 0.00 C ATOM 251 O LEU A 17 -20.094 2.334 2.250 1.00 0.00 O ATOM 252 CB LEU A 17 -19.372 5.323 2.885 1.00 0.00 C ATOM 253 CG LEU A 17 -18.422 6.506 2.697 1.00 0.00 C ATOM 254 CD1 LEU A 17 -18.863 7.690 3.546 1.00 0.00 C ATOM 255 CD2 LEU A 17 -16.995 6.106 3.038 1.00 0.00 C ATOM 0 H LEU A 17 -20.805 6.424 1.193 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.900 4.331 1.047 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.265 5.671 3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -18.893 4.590 3.534 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.454 6.806 1.650 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -18.174 8.521 3.398 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.867 7.995 3.252 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -18.864 7.403 4.598 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.334 6.961 2.898 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.948 5.777 4.076 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.679 5.293 2.385 1.00 0.00 H new ATOM 267 N HIS A 18 -21.932 3.555 1.803 1.00 0.00 N ATOM 268 CA HIS A 18 -22.883 2.497 2.063 1.00 0.00 C ATOM 269 C HIS A 18 -23.229 1.749 0.779 1.00 0.00 C ATOM 270 O HIS A 18 -24.255 1.075 0.695 1.00 0.00 O ATOM 271 CB HIS A 18 -24.134 3.109 2.672 1.00 0.00 C ATOM 272 CG HIS A 18 -23.871 3.898 3.917 1.00 0.00 C ATOM 273 ND1 HIS A 18 -23.005 4.971 3.958 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.363 3.766 5.173 1.00 0.00 C ATOM 275 CE1 HIS A 18 -22.973 5.463 5.182 1.00 0.00 C ATOM 276 NE2 HIS A 18 -23.788 4.751 5.938 1.00 0.00 N ATOM 0 H HIS A 18 -22.364 4.436 1.526 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.445 1.778 2.756 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.607 3.757 1.934 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -24.844 2.314 2.899 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -25.074 3.025 5.509 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.381 6.305 5.509 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -23.963 4.907 6.931 1.00 0.00 H new ATOM 285 N ASN A 19 -22.360 1.877 -0.215 1.00 0.00 N ATOM 286 CA ASN A 19 -22.549 1.222 -1.500 1.00 0.00 C ATOM 287 C ASN A 19 -21.309 0.417 -1.863 1.00 0.00 C ATOM 288 O ASN A 19 -21.399 -0.755 -2.232 1.00 0.00 O ATOM 289 CB ASN A 19 -22.835 2.265 -2.584 1.00 0.00 C ATOM 290 CG ASN A 19 -24.039 1.910 -3.431 1.00 0.00 C ATOM 291 OD1 ASN A 19 -24.498 0.768 -3.434 1.00 0.00 O ATOM 292 ND2 ASN A 19 -24.559 2.893 -4.158 1.00 0.00 N ATOM 0 H ASN A 19 -21.509 2.435 -0.153 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.400 0.545 -1.429 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -22.999 3.235 -2.115 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -21.960 2.365 -3.227 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -25.371 2.716 -4.749 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -24.146 3.825 -4.125 1.00 0.00 H new ATOM 299 N LEU A 20 -20.149 1.054 -1.748 1.00 0.00 N ATOM 300 CA LEU A 20 -18.885 0.398 -2.052 1.00 0.00 C ATOM 301 C LEU A 20 -18.648 -0.773 -1.105 1.00 0.00 C ATOM 302 O LEU A 20 -18.094 -1.801 -1.493 1.00 0.00 O ATOM 303 CB LEU A 20 -17.728 1.394 -1.956 1.00 0.00 C ATOM 304 CG LEU A 20 -17.646 2.161 -0.636 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.680 1.478 0.319 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.225 3.604 -0.882 1.00 0.00 C ATOM 0 H LEU A 20 -20.059 2.024 -1.446 1.00 0.00 H new ATOM 0 HA LEU A 20 -18.935 0.017 -3.072 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.792 0.856 -2.106 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.817 2.112 -2.771 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.635 2.165 -0.179 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.635 2.038 1.253 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.024 0.464 0.521 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.688 1.442 -0.131 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.172 4.135 0.069 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.247 3.621 -1.362 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -17.955 4.091 -1.529 1.00 0.00 H new ATOM 318 N GLY A 21 -19.077 -0.613 0.144 1.00 0.00 N ATOM 319 CA GLY A 21 -18.906 -1.669 1.122 1.00 0.00 C ATOM 320 C GLY A 21 -19.630 -2.941 0.726 1.00 0.00 C ATOM 321 O GLY A 21 -19.322 -4.021 1.230 1.00 0.00 O ATOM 0 H GLY A 21 -19.538 0.227 0.494 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.844 -1.881 1.243 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.276 -1.329 2.089 1.00 0.00 H new ATOM 325 N ASP A 22 -20.594 -2.813 -0.181 1.00 0.00 N ATOM 326 CA ASP A 22 -21.364 -3.960 -0.645 1.00 0.00 C ATOM 327 C ASP A 22 -20.767 -4.534 -1.926 1.00 0.00 C ATOM 328 O ASP A 22 -20.700 -5.752 -2.098 1.00 0.00 O ATOM 329 CB ASP A 22 -22.822 -3.559 -0.883 1.00 0.00 C ATOM 330 CG ASP A 22 -23.668 -3.697 0.366 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.516 -2.861 1.281 1.00 0.00 O ATOM 332 OD2 ASP A 22 -24.487 -4.639 0.428 1.00 0.00 O ATOM 0 H ASP A 22 -20.860 -1.926 -0.609 1.00 0.00 H new ATOM 0 HA ASP A 22 -21.327 -4.728 0.128 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -22.860 -2.527 -1.233 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.243 -4.180 -1.674 1.00 0.00 H new ATOM 337 N GLN A 23 -20.336 -3.654 -2.825 1.00 0.00 N ATOM 338 CA GLN A 23 -19.746 -4.083 -4.089 1.00 0.00 C ATOM 339 C GLN A 23 -18.513 -4.949 -3.846 1.00 0.00 C ATOM 340 O GLN A 23 -18.236 -5.879 -4.605 1.00 0.00 O ATOM 341 CB GLN A 23 -19.393 -2.869 -4.960 1.00 0.00 C ATOM 342 CG GLN A 23 -18.087 -2.184 -4.584 1.00 0.00 C ATOM 343 CD GLN A 23 -17.655 -1.152 -5.607 1.00 0.00 C ATOM 344 OE1 GLN A 23 -18.459 -0.683 -6.411 1.00 0.00 O ATOM 345 NE2 GLN A 23 -16.377 -0.792 -5.581 1.00 0.00 N ATOM 0 H GLN A 23 -20.384 -2.643 -2.702 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.483 -4.684 -4.622 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -19.335 -3.188 -6.001 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -20.203 -2.142 -4.894 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -18.200 -1.702 -3.613 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -17.304 -2.935 -4.478 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -15.744 -1.207 -4.897 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -16.028 -0.101 -6.245 1.00 0.00 H new ATOM 354 N ILE A 24 -17.774 -4.639 -2.783 1.00 0.00 N ATOM 355 CA ILE A 24 -16.574 -5.394 -2.444 1.00 0.00 C ATOM 356 C ILE A 24 -16.928 -6.816 -2.016 1.00 0.00 C ATOM 357 O ILE A 24 -16.578 -7.783 -2.691 1.00 0.00 O ATOM 358 CB ILE A 24 -15.775 -4.704 -1.318 1.00 0.00 C ATOM 359 CG1 ILE A 24 -15.332 -3.309 -1.762 1.00 0.00 C ATOM 360 CG2 ILE A 24 -14.568 -5.544 -0.920 1.00 0.00 C ATOM 361 CD1 ILE A 24 -14.325 -3.323 -2.891 1.00 0.00 C ATOM 0 H ILE A 24 -17.986 -3.872 -2.144 1.00 0.00 H new ATOM 0 HA ILE A 24 -15.955 -5.433 -3.340 1.00 0.00 H new ATOM 0 HB ILE A 24 -16.423 -4.605 -0.447 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -16.208 -2.741 -2.075 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -14.901 -2.785 -0.909 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -14.019 -5.039 -0.125 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -14.904 -6.519 -0.566 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -13.916 -5.676 -1.783 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -14.057 -2.299 -3.153 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -13.432 -3.862 -2.575 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -14.759 -3.818 -3.760 1.00 0.00 H new ATOM 373 N GLY A 25 -17.626 -6.934 -0.891 1.00 0.00 N ATOM 374 CA GLY A 25 -18.014 -8.242 -0.396 1.00 0.00 C ATOM 375 C GLY A 25 -18.412 -8.216 1.066 1.00 0.00 C ATOM 376 O GLY A 25 -19.484 -7.725 1.417 1.00 0.00 O ATOM 0 H GLY A 25 -17.929 -6.149 -0.314 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.847 -8.619 -0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -17.186 -8.938 -0.531 1.00 0.00 H new ATOM 380 N LYS A 26 -17.546 -8.750 1.920 1.00 0.00 N ATOM 381 CA LYS A 26 -17.807 -8.792 3.353 1.00 0.00 C ATOM 382 C LYS A 26 -16.988 -7.731 4.087 1.00 0.00 C ATOM 383 O LYS A 26 -15.831 -7.967 4.438 1.00 0.00 O ATOM 384 CB LYS A 26 -17.484 -10.180 3.910 1.00 0.00 C ATOM 385 CG LYS A 26 -18.562 -10.735 4.828 1.00 0.00 C ATOM 386 CD LYS A 26 -19.496 -11.678 4.087 1.00 0.00 C ATOM 387 CE LYS A 26 -20.950 -11.423 4.449 1.00 0.00 C ATOM 388 NZ LYS A 26 -21.603 -10.482 3.498 1.00 0.00 N ATOM 0 H LYS A 26 -16.654 -9.161 1.643 1.00 0.00 H new ATOM 0 HA LYS A 26 -18.865 -8.582 3.512 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -17.336 -10.870 3.079 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -16.542 -10.132 4.457 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -18.096 -11.263 5.660 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -19.137 -9.913 5.254 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -19.361 -11.555 3.012 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -19.237 -12.710 4.325 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -21.493 -12.368 4.455 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -21.007 -11.016 5.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -22.593 -10.335 3.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -21.100 -9.572 3.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -21.572 -10.881 2.538 1.00 0.00 H new ATOM 402 N PRO A 27 -17.573 -6.543 4.329 1.00 0.00 N ATOM 403 CA PRO A 27 -16.880 -5.454 5.023 1.00 0.00 C ATOM 404 C PRO A 27 -16.471 -5.837 6.442 1.00 0.00 C ATOM 405 O PRO A 27 -15.284 -5.872 6.767 1.00 0.00 O ATOM 406 CB PRO A 27 -17.906 -4.315 5.045 1.00 0.00 C ATOM 407 CG PRO A 27 -19.224 -4.966 4.801 1.00 0.00 C ATOM 408 CD PRO A 27 -18.945 -6.169 3.947 1.00 0.00 C ATOM 0 HA PRO A 27 -15.950 -5.187 4.522 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -17.896 -3.795 6.003 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -17.686 -3.573 4.277 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -19.695 -5.256 5.740 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -19.909 -4.283 4.299 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -19.652 -6.975 4.144 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -19.017 -5.934 2.885 1.00 0.00 H new ATOM 416 N TYR A 28 -17.459 -6.123 7.284 1.00 0.00 N ATOM 417 CA TYR A 28 -17.194 -6.505 8.668 1.00 0.00 C ATOM 418 C TYR A 28 -18.433 -7.110 9.328 1.00 0.00 C ATOM 419 O TYR A 28 -18.588 -7.041 10.547 1.00 0.00 O ATOM 420 CB TYR A 28 -16.698 -5.295 9.470 1.00 0.00 C ATOM 421 CG TYR A 28 -17.754 -4.243 9.745 1.00 0.00 C ATOM 422 CD1 TYR A 28 -18.665 -3.860 8.767 1.00 0.00 C ATOM 423 CD2 TYR A 28 -17.831 -3.626 10.988 1.00 0.00 C ATOM 424 CE1 TYR A 28 -19.622 -2.894 9.021 1.00 0.00 C ATOM 425 CE2 TYR A 28 -18.786 -2.661 11.250 1.00 0.00 C ATOM 426 CZ TYR A 28 -19.678 -2.299 10.263 1.00 0.00 C ATOM 427 OH TYR A 28 -20.629 -1.338 10.519 1.00 0.00 O ATOM 0 H TYR A 28 -18.448 -6.098 7.034 1.00 0.00 H new ATOM 0 HA TYR A 28 -16.415 -7.267 8.660 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -16.297 -5.646 10.421 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -15.874 -4.830 8.929 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -18.625 -4.324 7.793 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -17.133 -3.905 11.763 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -20.322 -2.607 8.250 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -18.833 -2.193 12.222 1.00 0.00 H new ATOM 0 HH TYR A 28 -20.533 -1.020 11.441 1.00 0.00 H new ATOM 437 N ASN A 29 -19.300 -7.713 8.507 1.00 0.00 N ATOM 438 CA ASN A 29 -20.536 -8.355 8.976 1.00 0.00 C ATOM 439 C ASN A 29 -20.983 -7.846 10.347 1.00 0.00 C ATOM 440 O ASN A 29 -20.920 -8.573 11.340 1.00 0.00 O ATOM 441 CB ASN A 29 -20.350 -9.873 9.024 1.00 0.00 C ATOM 442 CG ASN A 29 -21.662 -10.612 9.199 1.00 0.00 C ATOM 443 OD1 ASN A 29 -22.501 -10.634 8.297 1.00 0.00 O ATOM 444 ND2 ASN A 29 -21.849 -11.218 10.366 1.00 0.00 N ATOM 0 H ASN A 29 -19.166 -7.770 7.498 1.00 0.00 H new ATOM 0 HA ASN A 29 -21.320 -8.095 8.264 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -19.869 -10.206 8.105 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -19.680 -10.128 9.845 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -22.715 -11.727 10.543 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -21.127 -11.174 11.085 1.00 0.00 H new ATOM 451 N SER A 30 -21.439 -6.599 10.396 1.00 0.00 N ATOM 452 CA SER A 30 -21.901 -5.999 11.646 1.00 0.00 C ATOM 453 C SER A 30 -20.899 -6.232 12.775 1.00 0.00 C ATOM 454 O SER A 30 -21.019 -7.193 13.535 1.00 0.00 O ATOM 455 CB SER A 30 -23.265 -6.570 12.036 1.00 0.00 C ATOM 456 OG SER A 30 -23.984 -5.663 12.852 1.00 0.00 O ATOM 0 H SER A 30 -21.499 -5.983 9.585 1.00 0.00 H new ATOM 0 HA SER A 30 -21.993 -4.925 11.487 1.00 0.00 H new ATOM 0 HB2 SER A 30 -23.841 -6.790 11.137 1.00 0.00 H new ATOM 0 HB3 SER A 30 -23.130 -7.512 12.567 1.00 0.00 H new ATOM 0 HG SER A 30 -24.853 -6.051 13.086 1.00 0.00 H new ATOM 462 N SER A 31 -19.913 -5.346 12.876 1.00 0.00 N ATOM 463 CA SER A 31 -18.886 -5.450 13.909 1.00 0.00 C ATOM 464 C SER A 31 -18.001 -6.673 13.679 1.00 0.00 C ATOM 465 O SER A 31 -16.839 -6.545 13.297 1.00 0.00 O ATOM 466 CB SER A 31 -19.530 -5.522 15.297 1.00 0.00 C ATOM 467 OG SER A 31 -18.874 -4.658 16.208 1.00 0.00 O ATOM 0 H SER A 31 -19.803 -4.546 12.254 1.00 0.00 H new ATOM 0 HA SER A 31 -18.261 -4.558 13.854 1.00 0.00 H new ATOM 0 HB2 SER A 31 -20.583 -5.250 15.227 1.00 0.00 H new ATOM 0 HB3 SER A 31 -19.489 -6.546 15.668 1.00 0.00 H new ATOM 0 HG SER A 31 -19.305 -4.721 17.086 1.00 0.00 H new ATOM 473 N GLY A 32 -18.559 -7.855 13.916 1.00 0.00 N ATOM 474 CA GLY A 32 -17.805 -9.081 13.729 1.00 0.00 C ATOM 475 C GLY A 32 -18.579 -10.309 14.163 1.00 0.00 C ATOM 476 O GLY A 32 -18.439 -11.380 13.571 1.00 0.00 O ATOM 0 H GLY A 32 -19.519 -7.986 14.234 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -17.532 -9.180 12.678 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -16.875 -9.022 14.295 1.00 0.00 H new ATOM 480 N LEU A 33 -19.399 -10.156 15.198 1.00 0.00 N ATOM 481 CA LEU A 33 -20.200 -11.263 15.712 1.00 0.00 C ATOM 482 C LEU A 33 -21.055 -11.878 14.608 1.00 0.00 C ATOM 483 O LEU A 33 -21.230 -11.288 13.542 1.00 0.00 O ATOM 484 CB LEU A 33 -21.094 -10.785 16.857 1.00 0.00 C ATOM 485 CG LEU A 33 -21.299 -11.797 17.986 1.00 0.00 C ATOM 486 CD1 LEU A 33 -21.318 -11.098 19.336 1.00 0.00 C ATOM 487 CD2 LEU A 33 -22.586 -12.583 17.771 1.00 0.00 C ATOM 0 H LEU A 33 -19.527 -9.276 15.698 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.518 -12.027 16.086 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -20.664 -9.876 17.278 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -22.069 -10.517 16.449 1.00 0.00 H new ATOM 0 HG LEU A 33 -20.463 -12.496 17.976 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -21.465 -11.835 20.125 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -20.370 -10.583 19.492 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -22.133 -10.374 19.359 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -22.716 -13.298 18.583 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -23.433 -11.897 17.753 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -22.532 -13.117 16.823 1.00 0.00 H new ATOM 499 N GLY A 34 -21.586 -13.067 14.871 1.00 0.00 N ATOM 500 CA GLY A 34 -22.417 -13.742 13.892 1.00 0.00 C ATOM 501 C GLY A 34 -23.362 -14.743 14.527 1.00 0.00 C ATOM 502 O GLY A 34 -22.941 -15.597 15.306 1.00 0.00 O ATOM 0 H GLY A 34 -21.456 -13.576 15.745 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -22.995 -13.002 13.338 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -21.780 -14.255 13.171 1.00 0.00 H new ATOM 506 N GLY A 35 -24.645 -14.637 14.192 1.00 0.00 N ATOM 507 CA GLY A 35 -25.632 -15.546 14.743 1.00 0.00 C ATOM 508 C GLY A 35 -26.738 -15.872 13.757 1.00 0.00 C ATOM 509 O GLY A 35 -27.868 -15.408 13.914 1.00 0.00 O ATOM 0 H GLY A 35 -25.017 -13.938 13.549 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -25.140 -16.469 15.050 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -26.068 -15.104 15.639 1.00 0.00 H new ATOM 513 N PRO A 36 -26.443 -16.676 12.721 1.00 0.00 N ATOM 514 CA PRO A 36 -27.433 -17.057 11.710 1.00 0.00 C ATOM 515 C PRO A 36 -28.693 -17.651 12.332 1.00 0.00 C ATOM 516 O PRO A 36 -29.810 -17.344 11.912 1.00 0.00 O ATOM 517 CB PRO A 36 -26.703 -18.111 10.873 1.00 0.00 C ATOM 518 CG PRO A 36 -25.258 -17.807 11.055 1.00 0.00 C ATOM 519 CD PRO A 36 -25.122 -17.276 12.456 1.00 0.00 C ATOM 0 HA PRO A 36 -27.776 -16.199 11.132 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -26.941 -19.119 11.212 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -26.991 -18.051 9.823 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -24.650 -18.701 10.915 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -24.918 -17.073 10.324 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -24.891 -18.070 13.166 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -24.323 -16.539 12.531 1.00 0.00 H new ATOM 527 N SER A 37 -28.506 -18.504 13.335 1.00 0.00 N ATOM 528 CA SER A 37 -29.626 -19.143 14.018 1.00 0.00 C ATOM 529 C SER A 37 -30.628 -18.105 14.511 1.00 0.00 C ATOM 530 O SER A 37 -31.835 -18.244 14.305 1.00 0.00 O ATOM 531 CB SER A 37 -29.120 -19.980 15.195 1.00 0.00 C ATOM 532 OG SER A 37 -29.835 -21.199 15.296 1.00 0.00 O ATOM 0 H SER A 37 -27.588 -18.769 13.693 1.00 0.00 H new ATOM 0 HA SER A 37 -30.130 -19.796 13.305 1.00 0.00 H new ATOM 0 HB2 SER A 37 -28.057 -20.187 15.068 1.00 0.00 H new ATOM 0 HB3 SER A 37 -29.226 -19.414 16.121 1.00 0.00 H new ATOM 0 HG SER A 37 -29.493 -21.717 16.054 1.00 0.00 H new ATOM 538 N ILE A 38 -30.123 -17.060 15.159 1.00 0.00 N ATOM 539 CA ILE A 38 -30.975 -15.999 15.676 1.00 0.00 C ATOM 540 C ILE A 38 -31.664 -15.250 14.542 1.00 0.00 C ATOM 541 O ILE A 38 -32.890 -15.159 14.500 1.00 0.00 O ATOM 542 CB ILE A 38 -30.173 -15.002 16.533 1.00 0.00 C ATOM 543 CG1 ILE A 38 -29.479 -15.732 17.685 1.00 0.00 C ATOM 544 CG2 ILE A 38 -31.074 -13.896 17.068 1.00 0.00 C ATOM 545 CD1 ILE A 38 -27.975 -15.805 17.536 1.00 0.00 C ATOM 0 H ILE A 38 -29.128 -16.927 15.338 1.00 0.00 H new ATOM 0 HA ILE A 38 -31.730 -16.473 16.303 1.00 0.00 H new ATOM 0 HB ILE A 38 -29.413 -14.542 15.901 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -29.719 -15.228 18.621 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -29.878 -16.744 17.756 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -30.484 -13.205 17.670 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -31.524 -13.358 16.234 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -31.860 -14.333 17.684 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -27.550 -16.336 18.388 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -27.726 -16.336 16.617 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -27.564 -14.796 17.495 1.00 0.00 H new ATOM 557 N LYS A 39 -30.873 -14.716 13.618 1.00 0.00 N ATOM 558 CA LYS A 39 -31.418 -13.976 12.487 1.00 0.00 C ATOM 559 C LYS A 39 -32.578 -14.733 11.840 1.00 0.00 C ATOM 560 O LYS A 39 -33.491 -14.127 11.280 1.00 0.00 O ATOM 561 CB LYS A 39 -30.323 -13.703 11.451 1.00 0.00 C ATOM 562 CG LYS A 39 -30.192 -12.234 11.079 1.00 0.00 C ATOM 563 CD LYS A 39 -28.737 -11.840 10.876 1.00 0.00 C ATOM 564 CE LYS A 39 -28.531 -10.347 11.075 1.00 0.00 C ATOM 565 NZ LYS A 39 -28.447 -9.984 12.516 1.00 0.00 N ATOM 0 H LYS A 39 -29.855 -14.782 13.630 1.00 0.00 H new ATOM 0 HA LYS A 39 -31.798 -13.025 12.860 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -29.369 -14.057 11.841 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -30.534 -14.280 10.551 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -30.755 -12.037 10.166 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -30.631 -11.618 11.864 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -28.109 -12.391 11.575 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -28.419 -12.122 9.872 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -27.617 -10.036 10.569 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -29.353 -9.802 10.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -28.306 -8.958 12.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -29.329 -10.257 12.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -27.647 -10.483 12.954 1.00 0.00 H new ATOM 579 N ASP A 40 -32.538 -16.059 11.931 1.00 0.00 N ATOM 580 CA ASP A 40 -33.590 -16.895 11.364 1.00 0.00 C ATOM 581 C ASP A 40 -34.707 -17.122 12.377 1.00 0.00 C ATOM 582 O ASP A 40 -35.854 -17.374 12.008 1.00 0.00 O ATOM 583 CB ASP A 40 -33.018 -18.237 10.905 1.00 0.00 C ATOM 584 CG ASP A 40 -33.784 -18.821 9.732 1.00 0.00 C ATOM 585 OD1 ASP A 40 -35.002 -19.057 9.878 1.00 0.00 O ATOM 586 OD2 ASP A 40 -33.166 -19.042 8.670 1.00 0.00 O ATOM 0 H ASP A 40 -31.789 -16.577 12.391 1.00 0.00 H new ATOM 0 HA ASP A 40 -34.006 -16.375 10.501 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -31.973 -18.107 10.624 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -33.039 -18.942 11.736 1.00 0.00 H new ATOM 591 N LYS A 41 -34.368 -17.011 13.657 1.00 0.00 N ATOM 592 CA LYS A 41 -35.343 -17.182 14.724 1.00 0.00 C ATOM 593 C LYS A 41 -36.314 -16.010 14.736 1.00 0.00 C ATOM 594 O LYS A 41 -37.421 -16.110 15.265 1.00 0.00 O ATOM 595 CB LYS A 41 -34.639 -17.293 16.078 1.00 0.00 C ATOM 596 CG LYS A 41 -35.579 -17.627 17.226 1.00 0.00 C ATOM 597 CD LYS A 41 -35.212 -18.948 17.884 1.00 0.00 C ATOM 598 CE LYS A 41 -34.116 -18.766 18.923 1.00 0.00 C ATOM 599 NZ LYS A 41 -32.759 -18.900 18.327 1.00 0.00 N ATOM 0 H LYS A 41 -33.423 -16.803 13.980 1.00 0.00 H new ATOM 0 HA LYS A 41 -35.899 -18.102 14.544 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -33.868 -18.061 16.016 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -34.135 -16.351 16.294 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -35.546 -16.829 17.968 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -36.603 -17.676 16.856 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -36.095 -19.378 18.356 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -34.881 -19.655 17.124 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -34.214 -17.784 19.386 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -34.240 -19.505 19.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -32.050 -18.956 19.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -32.717 -19.764 17.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -32.560 -18.073 17.728 1.00 0.00 H new ATOM 613 N TYR A 42 -35.889 -14.898 14.143 1.00 0.00 N ATOM 614 CA TYR A 42 -36.721 -13.701 14.079 1.00 0.00 C ATOM 615 C TYR A 42 -37.223 -13.465 12.658 1.00 0.00 C ATOM 616 O TYR A 42 -38.456 -13.469 12.459 1.00 0.00 O ATOM 617 CB TYR A 42 -35.942 -12.477 14.565 1.00 0.00 C ATOM 618 CG TYR A 42 -35.470 -12.589 15.997 1.00 0.00 C ATOM 619 CD1 TYR A 42 -34.588 -13.588 16.378 1.00 0.00 C ATOM 620 CD2 TYR A 42 -35.903 -11.693 16.968 1.00 0.00 C ATOM 621 CE1 TYR A 42 -34.150 -13.699 17.679 1.00 0.00 C ATOM 622 CE2 TYR A 42 -35.470 -11.795 18.276 1.00 0.00 C ATOM 623 CZ TYR A 42 -34.593 -12.801 18.627 1.00 0.00 C ATOM 624 OH TYR A 42 -34.157 -12.907 19.928 1.00 0.00 O ATOM 625 OXT TYR A 42 -36.379 -13.278 11.756 1.00 1.00 O ATOM 0 H TYR A 42 -34.975 -14.801 13.701 1.00 0.00 H new ATOM 0 HA TYR A 42 -37.580 -13.855 14.732 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -35.078 -12.326 13.917 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -36.572 -11.593 14.467 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -34.237 -14.294 15.640 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -36.589 -10.905 16.695 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -33.463 -14.485 17.955 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -35.816 -11.092 19.019 1.00 0.00 H new ATOM 0 HH TYR A 42 -34.563 -12.197 20.468 1.00 0.00 H new TER 635 TYR A 42