USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 375 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 LEU N :NH3+ -112:sc= -0.11 (180deg=-1.46!) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -179:sc= 0 (180deg=-0.00114) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot -46:sc= 0.917 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 16 HIS : no HE2:sc= 0.597 K(o=0.6,f=-1.9!) USER MOD Single : A 17 LYS NZ :NH3+ -165:sc= 0.821 (180deg=0.586) USER MOD Single : A 25 MET CE :methyl -171:sc= 0 (180deg=-0.106) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.0052) USER MOD Single : A 29 THR OG1 : rot 101:sc= 1.05 USER MOD Single : A 30 ASN : amide:sc= -0.206 X(o=-0.21,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.0412 X(o=-0.041,f=0) USER MOD Single : A 40 ASN :FLIP amide:sc= 0.385 F(o=-0.13,f=0.38) USER MOD Single : A 43 ASN : amide:sc= -0.043 X(o=-0.043,f=0) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -36.362 -3.249 -2.850 1.00 0.00 N ATOM 2 CA LEU A 1 -35.468 -4.293 -2.312 1.00 0.00 C ATOM 3 C LEU A 1 -35.278 -4.161 -0.802 1.00 0.00 C ATOM 4 O LEU A 1 -35.637 -3.137 -0.220 1.00 0.00 O ATOM 5 CB LEU A 1 -34.119 -4.339 -3.055 1.00 0.00 C ATOM 6 CG LEU A 1 -33.057 -3.309 -2.618 1.00 0.00 C ATOM 7 CD1 LEU A 1 -31.768 -3.567 -3.407 1.00 0.00 C ATOM 8 CD2 LEU A 1 -33.491 -1.856 -2.840 1.00 0.00 C ATOM 0 H1 LEU A 1 -37.248 -3.685 -3.176 1.00 0.00 H new ATOM 0 H2 LEU A 1 -36.572 -2.554 -2.105 1.00 0.00 H new ATOM 0 H3 LEU A 1 -35.897 -2.771 -3.648 1.00 0.00 H new ATOM 0 HA LEU A 1 -35.961 -5.249 -2.489 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -33.697 -5.337 -2.934 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -34.311 -4.201 -4.119 1.00 0.00 H new ATOM 0 HG LEU A 1 -32.908 -3.436 -1.546 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -31.008 -2.845 -3.108 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -31.411 -4.576 -3.201 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -31.967 -3.463 -4.474 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -32.697 -1.185 -2.511 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -33.688 -1.693 -3.900 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -34.396 -1.655 -2.267 1.00 0.00 H new ATOM 21 N GLU A 2 -34.695 -5.190 -0.176 1.00 0.00 N ATOM 22 CA GLU A 2 -34.343 -5.188 1.232 1.00 0.00 C ATOM 23 C GLU A 2 -33.081 -4.344 1.421 1.00 0.00 C ATOM 24 O GLU A 2 -31.986 -4.877 1.585 1.00 0.00 O ATOM 25 CB GLU A 2 -34.138 -6.634 1.701 1.00 0.00 C ATOM 26 CG GLU A 2 -35.447 -7.434 1.654 1.00 0.00 C ATOM 27 CD GLU A 2 -35.285 -8.859 2.182 1.00 0.00 C ATOM 28 OE1 GLU A 2 -34.172 -9.278 2.492 1.00 0.00 O ATOM 29 OE2 GLU A 2 -36.434 -9.587 2.272 1.00 0.00 O ATOM 0 H GLU A 2 -34.454 -6.060 -0.651 1.00 0.00 H new ATOM 0 HA GLU A 2 -35.140 -4.751 1.834 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -33.392 -7.119 1.072 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -33.746 -6.635 2.718 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -36.206 -6.917 2.242 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -35.809 -7.470 0.627 1.00 0.00 H new ATOM 37 N GLU A 3 -33.248 -3.015 1.418 1.00 0.00 N ATOM 38 CA GLU A 3 -32.175 -2.021 1.473 1.00 0.00 C ATOM 39 C GLU A 3 -31.429 -1.850 2.796 1.00 0.00 C ATOM 40 O GLU A 3 -30.674 -0.903 3.006 1.00 0.00 O ATOM 41 CB GLU A 3 -32.715 -0.693 0.954 1.00 0.00 C ATOM 42 CG GLU A 3 -33.695 -0.191 2.008 1.00 0.00 C ATOM 43 CD GLU A 3 -34.353 1.121 1.599 1.00 0.00 C ATOM 44 OE1 GLU A 3 -35.525 1.119 1.230 1.00 0.00 O ATOM 45 OE2 GLU A 3 -33.566 2.232 1.675 1.00 0.00 O ATOM 0 H GLU A 3 -34.174 -2.588 1.375 1.00 0.00 H new ATOM 0 HA GLU A 3 -31.388 -2.420 0.833 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -31.907 0.023 0.801 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -33.211 -0.824 -0.008 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -34.464 -0.945 2.176 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -33.171 -0.054 2.954 1.00 0.00 H new ATOM 53 N MET A 4 -31.641 -2.820 3.659 1.00 0.00 N ATOM 54 CA MET A 4 -31.014 -3.008 4.944 1.00 0.00 C ATOM 55 C MET A 4 -29.532 -3.298 4.731 1.00 0.00 C ATOM 56 O MET A 4 -28.673 -2.600 5.262 1.00 0.00 O ATOM 57 CB MET A 4 -31.718 -4.151 5.677 1.00 0.00 C ATOM 58 CG MET A 4 -33.142 -3.769 6.099 1.00 0.00 C ATOM 59 SD MET A 4 -34.421 -3.922 4.820 1.00 0.00 S ATOM 60 CE MET A 4 -35.851 -3.310 5.745 1.00 0.00 C ATOM 0 H MET A 4 -32.315 -3.559 3.459 1.00 0.00 H new ATOM 0 HA MET A 4 -31.099 -2.111 5.557 1.00 0.00 H new ATOM 0 HB2 MET A 4 -31.754 -5.029 5.031 1.00 0.00 H new ATOM 0 HB3 MET A 4 -31.140 -4.427 6.559 1.00 0.00 H new ATOM 0 HG2 MET A 4 -33.428 -4.392 6.946 1.00 0.00 H new ATOM 0 HG3 MET A 4 -33.131 -2.738 6.451 1.00 0.00 H new ATOM 0 HE1 MET A 4 -36.734 -3.334 5.107 1.00 0.00 H new ATOM 0 HE2 MET A 4 -36.017 -3.941 6.618 1.00 0.00 H new ATOM 0 HE3 MET A 4 -35.664 -2.286 6.068 1.00 0.00 H new ATOM 70 N MET A 5 -29.251 -4.307 3.904 1.00 0.00 N ATOM 71 CA MET A 5 -27.915 -4.703 3.504 1.00 0.00 C ATOM 72 C MET A 5 -27.216 -3.589 2.723 1.00 0.00 C ATOM 73 O MET A 5 -25.999 -3.445 2.805 1.00 0.00 O ATOM 74 CB MET A 5 -27.979 -6.039 2.764 1.00 0.00 C ATOM 75 CG MET A 5 -28.529 -5.832 1.362 1.00 0.00 C ATOM 76 SD MET A 5 -28.982 -7.330 0.448 1.00 0.00 S ATOM 77 CE MET A 5 -27.357 -8.112 0.287 1.00 0.00 C ATOM 0 H MET A 5 -29.978 -4.886 3.484 1.00 0.00 H new ATOM 0 HA MET A 5 -27.294 -4.859 4.386 1.00 0.00 H new ATOM 0 HB2 MET A 5 -26.985 -6.483 2.711 1.00 0.00 H new ATOM 0 HB3 MET A 5 -28.611 -6.738 3.312 1.00 0.00 H new ATOM 0 HG2 MET A 5 -29.410 -5.194 1.431 1.00 0.00 H new ATOM 0 HG3 MET A 5 -27.786 -5.288 0.780 1.00 0.00 H new ATOM 0 HE1 MET A 5 -27.455 -9.043 -0.271 1.00 0.00 H new ATOM 0 HE2 MET A 5 -26.681 -7.441 -0.243 1.00 0.00 H new ATOM 0 HE3 MET A 5 -26.955 -8.323 1.278 1.00 0.00 H new ATOM 87 N THR A 6 -27.998 -2.795 1.980 1.00 0.00 N ATOM 88 CA THR A 6 -27.504 -1.656 1.221 1.00 0.00 C ATOM 89 C THR A 6 -27.063 -0.542 2.171 1.00 0.00 C ATOM 90 O THR A 6 -26.042 0.102 1.939 1.00 0.00 O ATOM 91 CB THR A 6 -28.580 -1.179 0.233 1.00 0.00 C ATOM 92 OG1 THR A 6 -29.063 -2.282 -0.507 1.00 0.00 O ATOM 93 CG2 THR A 6 -28.023 -0.134 -0.738 1.00 0.00 C ATOM 0 H THR A 6 -29.005 -2.934 1.893 1.00 0.00 H new ATOM 0 HA THR A 6 -26.631 -1.954 0.640 1.00 0.00 H new ATOM 0 HB THR A 6 -29.386 -0.723 0.808 1.00 0.00 H new ATOM 0 HG1 THR A 6 -29.750 -1.978 -1.136 1.00 0.00 H new ATOM 0 HG21 THR A 6 -28.810 0.182 -1.423 1.00 0.00 H new ATOM 0 HG22 THR A 6 -27.662 0.728 -0.177 1.00 0.00 H new ATOM 0 HG23 THR A 6 -27.200 -0.567 -1.306 1.00 0.00 H new ATOM 101 N ALA A 7 -27.828 -0.334 3.247 1.00 0.00 N ATOM 102 CA ALA A 7 -27.501 0.631 4.285 1.00 0.00 C ATOM 103 C ALA A 7 -26.224 0.215 5.012 1.00 0.00 C ATOM 104 O ALA A 7 -25.216 0.917 4.941 1.00 0.00 O ATOM 105 CB ALA A 7 -28.685 0.819 5.240 1.00 0.00 C ATOM 0 H ALA A 7 -28.698 -0.838 3.418 1.00 0.00 H new ATOM 0 HA ALA A 7 -27.309 1.601 3.825 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -28.420 1.545 6.009 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -29.549 1.180 4.682 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -28.929 -0.134 5.709 1.00 0.00 H new ATOM 111 N CYS A 8 -26.260 -0.940 5.684 1.00 0.00 N ATOM 112 CA CYS A 8 -25.117 -1.486 6.413 1.00 0.00 C ATOM 113 C CYS A 8 -24.246 -2.353 5.502 1.00 0.00 C ATOM 114 O CYS A 8 -23.923 -3.497 5.816 1.00 0.00 O ATOM 115 CB CYS A 8 -25.570 -2.199 7.698 1.00 0.00 C ATOM 116 SG CYS A 8 -26.602 -3.653 7.365 1.00 0.00 S ATOM 0 H CYS A 8 -27.093 -1.526 5.736 1.00 0.00 H new ATOM 0 HA CYS A 8 -24.481 -0.662 6.737 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -24.692 -2.504 8.268 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -26.127 -1.498 8.321 1.00 0.00 H new ATOM 0 HG CYS A 8 -27.504 -3.351 6.479 1.00 0.00 H new ATOM 122 N GLN A 9 -23.829 -1.765 4.377 1.00 0.00 N ATOM 123 CA GLN A 9 -22.956 -2.394 3.398 1.00 0.00 C ATOM 124 C GLN A 9 -21.496 -2.321 3.842 1.00 0.00 C ATOM 125 O GLN A 9 -20.738 -3.269 3.647 1.00 0.00 O ATOM 126 CB GLN A 9 -23.161 -1.707 2.043 1.00 0.00 C ATOM 127 CG GLN A 9 -22.440 -2.446 0.910 1.00 0.00 C ATOM 128 CD GLN A 9 -22.769 -1.842 -0.453 1.00 0.00 C ATOM 129 OE1 GLN A 9 -21.900 -1.277 -1.113 1.00 0.00 O ATOM 130 NE2 GLN A 9 -24.025 -1.967 -0.885 1.00 0.00 N ATOM 0 H GLN A 9 -24.099 -0.815 4.121 1.00 0.00 H new ATOM 0 HA GLN A 9 -23.208 -3.450 3.307 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -24.227 -1.654 1.821 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -22.795 -0.682 2.097 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -21.363 -2.406 1.076 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -22.726 -3.498 0.921 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -24.718 -2.443 -0.307 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -24.292 -1.586 -1.793 1.00 0.00 H new ATOM 139 N GLY A 10 -21.107 -1.182 4.422 1.00 0.00 N ATOM 140 CA GLY A 10 -19.733 -0.900 4.805 1.00 0.00 C ATOM 141 C GLY A 10 -18.897 -0.645 3.554 1.00 0.00 C ATOM 142 O GLY A 10 -17.834 -1.239 3.378 1.00 0.00 O ATOM 0 H GLY A 10 -21.752 -0.423 4.639 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -19.699 -0.031 5.462 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -19.321 -1.739 5.366 1.00 0.00 H new ATOM 146 N VAL A 11 -19.395 0.236 2.678 1.00 0.00 N ATOM 147 CA VAL A 11 -18.775 0.548 1.399 1.00 0.00 C ATOM 148 C VAL A 11 -17.516 1.397 1.587 1.00 0.00 C ATOM 149 O VAL A 11 -16.530 1.209 0.877 1.00 0.00 O ATOM 150 CB VAL A 11 -19.806 1.143 0.437 1.00 0.00 C ATOM 151 CG1 VAL A 11 -20.255 2.518 0.897 1.00 0.00 C ATOM 152 CG2 VAL A 11 -19.269 1.219 -0.998 1.00 0.00 C ATOM 0 H VAL A 11 -20.255 0.757 2.848 1.00 0.00 H new ATOM 0 HA VAL A 11 -18.426 -0.371 0.929 1.00 0.00 H new ATOM 0 HB VAL A 11 -20.666 0.473 0.441 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -20.987 2.916 0.194 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -20.706 2.441 1.886 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -19.395 3.186 0.941 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -20.031 1.647 -1.649 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -18.378 1.847 -1.020 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -19.016 0.217 -1.345 1.00 0.00 H new ATOM 162 N GLY A 12 -17.556 2.326 2.548 1.00 0.00 N ATOM 163 CA GLY A 12 -16.449 3.212 2.882 1.00 0.00 C ATOM 164 C GLY A 12 -16.515 4.520 2.092 1.00 0.00 C ATOM 165 O GLY A 12 -16.153 5.569 2.621 1.00 0.00 O ATOM 0 H GLY A 12 -18.382 2.482 3.126 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -16.467 3.430 3.950 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.505 2.709 2.675 1.00 0.00 H new ATOM 169 N GLY A 13 -16.962 4.445 0.833 1.00 0.00 N ATOM 170 CA GLY A 13 -17.035 5.552 -0.110 1.00 0.00 C ATOM 171 C GLY A 13 -15.953 5.394 -1.180 1.00 0.00 C ATOM 172 O GLY A 13 -14.940 4.750 -0.921 1.00 0.00 O ATOM 0 H GLY A 13 -17.296 3.569 0.432 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -18.020 5.580 -0.577 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -16.905 6.498 0.415 1.00 0.00 H new ATOM 176 N PRO A 14 -16.148 5.960 -2.382 1.00 0.00 N ATOM 177 CA PRO A 14 -15.241 5.789 -3.509 1.00 0.00 C ATOM 178 C PRO A 14 -13.876 6.412 -3.235 1.00 0.00 C ATOM 179 O PRO A 14 -12.864 5.719 -3.161 1.00 0.00 O ATOM 180 CB PRO A 14 -15.933 6.468 -4.697 1.00 0.00 C ATOM 181 CG PRO A 14 -16.998 7.388 -4.096 1.00 0.00 C ATOM 182 CD PRO A 14 -17.317 6.743 -2.748 1.00 0.00 C ATOM 0 HA PRO A 14 -15.046 4.734 -3.703 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -15.218 7.036 -5.292 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.384 5.730 -5.360 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -16.626 8.405 -3.975 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.882 7.446 -4.731 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -17.528 7.502 -1.994 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -18.202 6.110 -2.820 1.00 0.00 H new ATOM 190 N GLY A 15 -13.877 7.736 -3.083 1.00 0.00 N ATOM 191 CA GLY A 15 -12.706 8.543 -2.768 1.00 0.00 C ATOM 192 C GLY A 15 -11.949 8.017 -1.547 1.00 0.00 C ATOM 193 O GLY A 15 -10.724 8.092 -1.499 1.00 0.00 O ATOM 0 H GLY A 15 -14.726 8.293 -3.180 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -12.037 8.559 -3.628 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -13.015 9.572 -2.585 1.00 0.00 H new ATOM 197 N HIS A 16 -12.675 7.473 -0.564 1.00 0.00 N ATOM 198 CA HIS A 16 -12.091 6.897 0.635 1.00 0.00 C ATOM 199 C HIS A 16 -11.534 5.501 0.375 1.00 0.00 C ATOM 200 O HIS A 16 -10.510 5.154 0.954 1.00 0.00 O ATOM 201 CB HIS A 16 -13.137 6.912 1.755 1.00 0.00 C ATOM 202 CG HIS A 16 -12.685 6.293 3.053 1.00 0.00 C ATOM 203 ND1 HIS A 16 -13.509 5.474 3.806 1.00 0.00 N ATOM 204 CD2 HIS A 16 -11.492 6.414 3.720 1.00 0.00 C ATOM 205 CE1 HIS A 16 -12.794 5.098 4.878 1.00 0.00 C ATOM 206 NE2 HIS A 16 -11.567 5.644 4.865 1.00 0.00 N ATOM 0 H HIS A 16 -13.694 7.424 -0.586 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.239 7.500 0.949 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.431 7.944 1.944 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -14.027 6.386 1.409 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -14.470 5.209 3.589 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -10.645 7.006 3.406 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -13.159 4.440 5.653 1.00 0.00 H new ATOM 215 N LYS A 17 -12.168 4.700 -0.487 1.00 0.00 N ATOM 216 CA LYS A 17 -11.618 3.407 -0.870 1.00 0.00 C ATOM 217 C LYS A 17 -10.274 3.636 -1.567 1.00 0.00 C ATOM 218 O LYS A 17 -9.324 2.883 -1.362 1.00 0.00 O ATOM 219 CB LYS A 17 -12.604 2.653 -1.772 1.00 0.00 C ATOM 220 CG LYS A 17 -12.173 1.212 -2.086 1.00 0.00 C ATOM 221 CD LYS A 17 -11.970 0.317 -0.851 1.00 0.00 C ATOM 222 CE LYS A 17 -13.151 0.324 0.130 1.00 0.00 C ATOM 223 NZ LYS A 17 -14.413 -0.075 -0.518 1.00 0.00 N ATOM 0 H LYS A 17 -13.059 4.928 -0.928 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.457 2.789 0.013 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.582 2.634 -1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.719 3.201 -2.707 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -12.925 0.755 -2.729 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -11.243 1.241 -2.653 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.793 -0.706 -1.182 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.072 0.641 -0.324 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.939 -0.354 0.957 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.262 1.321 0.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -15.214 0.182 0.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.504 0.414 -1.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.413 -1.103 -0.674 1.00 0.00 H new ATOM 237 N ALA A 18 -10.198 4.719 -2.350 1.00 0.00 N ATOM 238 CA ALA A 18 -8.990 5.170 -3.010 1.00 0.00 C ATOM 239 C ALA A 18 -7.990 5.715 -1.992 1.00 0.00 C ATOM 240 O ALA A 18 -6.790 5.537 -2.184 1.00 0.00 O ATOM 241 CB ALA A 18 -9.337 6.227 -4.058 1.00 0.00 C ATOM 0 H ALA A 18 -11.004 5.315 -2.540 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.523 4.323 -3.512 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.425 6.563 -4.552 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.013 5.798 -4.798 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.821 7.075 -3.573 1.00 0.00 H new ATOM 247 N ARG A 19 -8.455 6.362 -0.911 1.00 0.00 N ATOM 248 CA ARG A 19 -7.546 6.852 0.122 1.00 0.00 C ATOM 249 C ARG A 19 -6.924 5.684 0.893 1.00 0.00 C ATOM 250 O ARG A 19 -5.739 5.713 1.220 1.00 0.00 O ATOM 251 CB ARG A 19 -8.278 7.823 1.056 1.00 0.00 C ATOM 252 CG ARG A 19 -7.381 8.449 2.134 1.00 0.00 C ATOM 253 CD ARG A 19 -6.199 9.226 1.547 1.00 0.00 C ATOM 254 NE ARG A 19 -5.476 9.958 2.594 1.00 0.00 N ATOM 255 CZ ARG A 19 -4.340 10.650 2.401 1.00 0.00 C ATOM 256 NH1 ARG A 19 -3.783 10.725 1.183 1.00 0.00 N ATOM 257 NH2 ARG A 19 -3.759 11.271 3.435 1.00 0.00 N ATOM 0 H ARG A 19 -9.442 6.553 -0.736 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.731 7.398 -0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.722 8.620 0.459 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.098 7.295 1.542 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.978 9.119 2.753 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.004 7.662 2.788 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.520 8.537 1.046 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.558 9.925 0.792 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.864 9.940 3.537 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.222 10.254 0.392 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.921 11.253 1.048 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.179 11.217 4.363 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.897 11.798 3.295 1.00 0.00 H new ATOM 271 N VAL A 20 -7.729 4.653 1.169 1.00 0.00 N ATOM 272 CA VAL A 20 -7.300 3.449 1.866 1.00 0.00 C ATOM 273 C VAL A 20 -6.305 2.690 0.998 1.00 0.00 C ATOM 274 O VAL A 20 -5.284 2.217 1.496 1.00 0.00 O ATOM 275 CB VAL A 20 -8.519 2.597 2.260 1.00 0.00 C ATOM 276 CG1 VAL A 20 -8.119 1.193 2.733 1.00 0.00 C ATOM 277 CG2 VAL A 20 -9.304 3.278 3.389 1.00 0.00 C ATOM 0 H VAL A 20 -8.715 4.637 0.907 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.792 3.713 2.794 1.00 0.00 H new ATOM 0 HB VAL A 20 -9.134 2.503 1.365 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.014 0.630 3.000 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.591 0.676 1.932 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.468 1.274 3.604 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.163 2.663 3.657 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.659 3.399 4.259 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.648 4.257 3.054 1.00 0.00 H new ATOM 287 N LEU A 21 -6.586 2.599 -0.305 1.00 0.00 N ATOM 288 CA LEU A 21 -5.657 2.000 -1.239 1.00 0.00 C ATOM 289 C LEU A 21 -4.365 2.800 -1.231 1.00 0.00 C ATOM 290 O LEU A 21 -3.316 2.201 -1.083 1.00 0.00 O ATOM 291 CB LEU A 21 -6.254 1.967 -2.644 1.00 0.00 C ATOM 292 CG LEU A 21 -5.254 1.439 -3.688 1.00 0.00 C ATOM 293 CD1 LEU A 21 -5.015 -0.067 -3.531 1.00 0.00 C ATOM 294 CD2 LEU A 21 -5.853 1.725 -5.061 1.00 0.00 C ATOM 0 H LEU A 21 -7.452 2.935 -0.727 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.453 0.973 -0.938 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.144 1.337 -2.644 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.574 2.970 -2.925 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.290 1.930 -3.558 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.304 -0.403 -4.285 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.614 -0.270 -2.538 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.957 -0.600 -3.658 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.175 1.366 -5.836 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.812 1.215 -5.153 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.001 2.799 -5.177 1.00 0.00 H new ATOM 306 N ALA A 22 -4.421 4.128 -1.384 1.00 0.00 N ATOM 307 CA ALA A 22 -3.238 4.981 -1.394 1.00 0.00 C ATOM 308 C ALA A 22 -2.367 4.760 -0.152 1.00 0.00 C ATOM 309 O ALA A 22 -1.141 4.760 -0.256 1.00 0.00 O ATOM 310 CB ALA A 22 -3.651 6.449 -1.522 1.00 0.00 C ATOM 0 H ALA A 22 -5.295 4.639 -1.505 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.633 4.709 -2.259 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.761 7.078 -1.529 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.203 6.592 -2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.283 6.724 -0.678 1.00 0.00 H new ATOM 316 N GLU A 23 -2.997 4.539 1.009 1.00 0.00 N ATOM 317 CA GLU A 23 -2.310 4.239 2.254 1.00 0.00 C ATOM 318 C GLU A 23 -1.555 2.924 2.114 1.00 0.00 C ATOM 319 O GLU A 23 -0.367 2.843 2.419 1.00 0.00 O ATOM 320 CB GLU A 23 -3.333 4.155 3.396 1.00 0.00 C ATOM 321 CG GLU A 23 -2.693 4.239 4.792 1.00 0.00 C ATOM 322 CD GLU A 23 -1.904 2.984 5.173 1.00 0.00 C ATOM 323 OE1 GLU A 23 -2.417 1.877 5.023 1.00 0.00 O ATOM 324 OE2 GLU A 23 -0.651 3.189 5.670 1.00 0.00 O ATOM 0 H GLU A 23 -4.012 4.566 1.102 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.595 5.030 2.482 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.057 4.962 3.286 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.885 3.219 3.312 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.029 5.102 4.828 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.475 4.407 5.533 1.00 0.00 H new ATOM 332 N ALA A 24 -2.273 1.893 1.667 1.00 0.00 N ATOM 333 CA ALA A 24 -1.743 0.544 1.577 1.00 0.00 C ATOM 334 C ALA A 24 -0.674 0.452 0.508 1.00 0.00 C ATOM 335 O ALA A 24 0.301 -0.262 0.683 1.00 0.00 O ATOM 336 CB ALA A 24 -2.851 -0.464 1.265 1.00 0.00 C ATOM 0 H ALA A 24 -3.241 1.977 1.358 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.305 0.305 2.546 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.425 -1.465 1.203 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.601 -0.437 2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.317 -0.209 0.313 1.00 0.00 H new ATOM 342 N MET A 25 -0.861 1.152 -0.609 1.00 0.00 N ATOM 343 CA MET A 25 0.070 1.157 -1.708 1.00 0.00 C ATOM 344 C MET A 25 1.351 1.735 -1.155 1.00 0.00 C ATOM 345 O MET A 25 2.358 1.046 -1.145 1.00 0.00 O ATOM 346 CB MET A 25 -0.483 1.997 -2.859 1.00 0.00 C ATOM 347 CG MET A 25 -1.593 1.257 -3.606 1.00 0.00 C ATOM 348 SD MET A 25 -1.071 -0.117 -4.671 1.00 0.00 S ATOM 349 CE MET A 25 -0.218 0.783 -5.991 1.00 0.00 C ATOM 0 H MET A 25 -1.681 1.738 -0.767 1.00 0.00 H new ATOM 0 HA MET A 25 0.242 0.159 -2.112 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.869 2.940 -2.471 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.322 2.243 -3.551 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.300 0.871 -2.872 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.132 1.979 -4.219 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.021 0.097 -6.803 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.863 1.578 -6.365 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.702 1.217 -5.600 1.00 0.00 H new ATOM 359 N SER A 26 1.272 2.951 -0.606 1.00 0.00 N ATOM 360 CA SER A 26 2.406 3.617 0.020 1.00 0.00 C ATOM 361 C SER A 26 3.166 2.679 0.963 1.00 0.00 C ATOM 362 O SER A 26 4.391 2.644 0.934 1.00 0.00 O ATOM 363 CB SER A 26 1.938 4.889 0.735 1.00 0.00 C ATOM 364 OG SER A 26 3.046 5.590 1.259 1.00 0.00 O ATOM 0 H SER A 26 0.412 3.500 -0.586 1.00 0.00 H new ATOM 0 HA SER A 26 3.110 3.904 -0.761 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.392 5.526 0.039 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.249 4.630 1.539 1.00 0.00 H new ATOM 0 HG SER A 26 2.735 6.401 1.712 1.00 0.00 H new ATOM 370 N GLN A 27 2.436 1.899 1.765 1.00 0.00 N ATOM 371 CA GLN A 27 2.966 1.022 2.797 1.00 0.00 C ATOM 372 C GLN A 27 3.630 -0.225 2.203 1.00 0.00 C ATOM 373 O GLN A 27 4.675 -0.662 2.681 1.00 0.00 O ATOM 374 CB GLN A 27 1.785 0.629 3.697 1.00 0.00 C ATOM 375 CG GLN A 27 2.224 0.032 5.034 1.00 0.00 C ATOM 376 CD GLN A 27 1.005 -0.207 5.920 1.00 0.00 C ATOM 377 OE1 GLN A 27 0.562 0.698 6.624 1.00 0.00 O ATOM 378 NE2 GLN A 27 0.448 -1.419 5.876 1.00 0.00 N ATOM 0 H GLN A 27 1.418 1.864 1.706 1.00 0.00 H new ATOM 0 HA GLN A 27 3.741 1.539 3.363 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.169 1.509 3.883 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.159 -0.092 3.171 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.753 -0.906 4.867 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.920 0.706 5.532 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.847 -2.142 5.278 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.377 -1.622 6.440 1.00 0.00 H new ATOM 387 N VAL A 28 3.001 -0.812 1.181 1.00 0.00 N ATOM 388 CA VAL A 28 3.423 -2.049 0.535 1.00 0.00 C ATOM 389 C VAL A 28 4.697 -1.748 -0.242 1.00 0.00 C ATOM 390 O VAL A 28 5.716 -2.418 -0.091 1.00 0.00 O ATOM 391 CB VAL A 28 2.294 -2.549 -0.384 1.00 0.00 C ATOM 392 CG1 VAL A 28 2.747 -3.699 -1.294 1.00 0.00 C ATOM 393 CG2 VAL A 28 1.074 -3.011 0.426 1.00 0.00 C ATOM 0 H VAL A 28 2.154 -0.421 0.769 1.00 0.00 H new ATOM 0 HA VAL A 28 3.626 -2.837 1.260 1.00 0.00 H new ATOM 0 HB VAL A 28 2.019 -1.698 -1.008 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.914 -4.015 -1.922 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.570 -3.362 -1.925 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.079 -4.538 -0.682 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.296 -3.358 -0.254 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.365 -3.825 1.090 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.694 -2.179 1.018 1.00 0.00 H new ATOM 403 N THR A 29 4.625 -0.699 -1.057 1.00 0.00 N ATOM 404 CA THR A 29 5.669 -0.115 -1.828 1.00 0.00 C ATOM 405 C THR A 29 6.849 0.298 -0.941 1.00 0.00 C ATOM 406 O THR A 29 7.991 0.149 -1.363 1.00 0.00 O ATOM 407 CB THR A 29 4.927 1.022 -2.528 1.00 0.00 C ATOM 408 OG1 THR A 29 3.851 0.485 -3.280 1.00 0.00 O ATOM 409 CG2 THR A 29 5.763 1.780 -3.496 1.00 0.00 C ATOM 0 H THR A 29 3.743 -0.205 -1.192 1.00 0.00 H new ATOM 0 HA THR A 29 6.158 -0.771 -2.548 1.00 0.00 H new ATOM 0 HB THR A 29 4.609 1.696 -1.733 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.013 0.614 -2.789 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.166 2.570 -3.952 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.613 2.222 -2.975 1.00 0.00 H new ATOM 0 HG23 THR A 29 6.124 1.105 -4.272 1.00 0.00 H new ATOM 417 N ASN A 30 6.591 0.760 0.290 1.00 0.00 N ATOM 418 CA ASN A 30 7.649 1.066 1.256 1.00 0.00 C ATOM 419 C ASN A 30 8.314 -0.225 1.713 1.00 0.00 C ATOM 420 O ASN A 30 9.535 -0.318 1.783 1.00 0.00 O ATOM 421 CB ASN A 30 7.122 1.791 2.497 1.00 0.00 C ATOM 422 CG ASN A 30 8.236 2.543 3.226 1.00 0.00 C ATOM 423 OD1 ASN A 30 8.327 3.764 3.130 1.00 0.00 O ATOM 424 ND2 ASN A 30 9.086 1.823 3.961 1.00 0.00 N ATOM 0 H ASN A 30 5.648 0.931 0.640 1.00 0.00 H new ATOM 0 HA ASN A 30 8.357 1.722 0.749 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.340 2.492 2.205 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.666 1.069 3.174 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.842 2.286 4.466 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.980 0.810 4.018 1.00 0.00 H new ATOM 431 N SER A 31 7.490 -1.224 2.033 1.00 0.00 N ATOM 432 CA SER A 31 7.952 -2.534 2.473 1.00 0.00 C ATOM 433 C SER A 31 8.804 -3.196 1.391 1.00 0.00 C ATOM 434 O SER A 31 9.615 -4.061 1.707 1.00 0.00 O ATOM 435 CB SER A 31 6.771 -3.413 2.900 1.00 0.00 C ATOM 436 OG SER A 31 7.247 -4.587 3.524 1.00 0.00 O ATOM 0 H SER A 31 6.474 -1.142 1.992 1.00 0.00 H new ATOM 0 HA SER A 31 8.587 -2.405 3.350 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.126 -2.863 3.585 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.166 -3.672 2.031 1.00 0.00 H new ATOM 0 HG SER A 31 6.488 -5.144 3.796 1.00 0.00 H new ATOM 442 N ALA A 32 8.617 -2.791 0.129 1.00 0.00 N ATOM 443 CA ALA A 32 9.433 -3.234 -0.994 1.00 0.00 C ATOM 444 C ALA A 32 10.613 -2.277 -1.205 1.00 0.00 C ATOM 445 O ALA A 32 11.660 -2.705 -1.678 1.00 0.00 O ATOM 446 CB ALA A 32 8.586 -3.403 -2.246 1.00 0.00 C ATOM 0 H ALA A 32 7.882 -2.136 -0.138 1.00 0.00 H new ATOM 0 HA ALA A 32 9.850 -4.215 -0.766 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.217 -3.734 -3.070 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.810 -4.146 -2.063 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.123 -2.450 -2.503 1.00 0.00 H new ATOM 452 N THR A 33 10.481 -0.992 -0.841 1.00 0.00 N ATOM 453 CA THR A 33 11.594 -0.046 -0.890 1.00 0.00 C ATOM 454 C THR A 33 12.680 -0.537 0.060 1.00 0.00 C ATOM 455 O THR A 33 13.861 -0.366 -0.219 1.00 0.00 O ATOM 456 CB THR A 33 11.152 1.394 -0.554 1.00 0.00 C ATOM 457 OG1 THR A 33 11.617 2.267 -1.562 1.00 0.00 O ATOM 458 CG2 THR A 33 11.638 1.942 0.802 1.00 0.00 C ATOM 0 H THR A 33 9.606 -0.587 -0.508 1.00 0.00 H new ATOM 0 HA THR A 33 11.984 -0.004 -1.907 1.00 0.00 H new ATOM 0 HB THR A 33 10.065 1.346 -0.494 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.338 3.183 -1.355 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.271 2.959 0.936 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.260 1.311 1.606 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.728 1.944 0.824 1.00 0.00 H new ATOM 466 N ILE A 34 12.265 -1.164 1.168 1.00 0.00 N ATOM 467 CA ILE A 34 13.150 -1.791 2.125 1.00 0.00 C ATOM 468 C ILE A 34 13.978 -2.847 1.404 1.00 0.00 C ATOM 469 O ILE A 34 15.159 -2.957 1.688 1.00 0.00 O ATOM 470 CB ILE A 34 12.328 -2.398 3.278 1.00 0.00 C ATOM 471 CG1 ILE A 34 11.752 -1.314 4.205 1.00 0.00 C ATOM 472 CG2 ILE A 34 13.127 -3.425 4.089 1.00 0.00 C ATOM 473 CD1 ILE A 34 12.775 -0.743 5.191 1.00 0.00 C ATOM 0 H ILE A 34 11.280 -1.245 1.419 1.00 0.00 H new ATOM 0 HA ILE A 34 13.827 -1.056 2.560 1.00 0.00 H new ATOM 0 HB ILE A 34 11.496 -2.923 2.809 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.354 -0.502 3.597 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.916 -1.733 4.764 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.502 -3.822 4.889 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.442 -4.239 3.436 1.00 0.00 H new ATOM 0 HG23 ILE A 34 14.006 -2.945 4.519 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.298 0.015 5.812 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.156 -1.544 5.825 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.601 -0.294 4.639 1.00 0.00 H new ATOM 485 N MET A 35 13.370 -3.604 0.486 1.00 0.00 N ATOM 486 CA MET A 35 14.011 -4.692 -0.253 1.00 0.00 C ATOM 487 C MET A 35 15.020 -4.146 -1.262 1.00 0.00 C ATOM 488 O MET A 35 16.101 -4.709 -1.415 1.00 0.00 O ATOM 489 CB MET A 35 12.963 -5.535 -0.976 1.00 0.00 C ATOM 490 CG MET A 35 11.893 -6.021 -0.007 1.00 0.00 C ATOM 491 SD MET A 35 12.455 -7.130 1.313 1.00 0.00 S ATOM 492 CE MET A 35 10.892 -7.378 2.191 1.00 0.00 C ATOM 0 H MET A 35 12.391 -3.472 0.230 1.00 0.00 H new ATOM 0 HA MET A 35 14.541 -5.319 0.465 1.00 0.00 H new ATOM 0 HB2 MET A 35 12.501 -4.947 -1.769 1.00 0.00 H new ATOM 0 HB3 MET A 35 13.443 -6.390 -1.452 1.00 0.00 H new ATOM 0 HG2 MET A 35 11.426 -5.150 0.453 1.00 0.00 H new ATOM 0 HG3 MET A 35 11.119 -6.533 -0.579 1.00 0.00 H new ATOM 0 HE1 MET A 35 11.053 -8.041 3.041 1.00 0.00 H new ATOM 0 HE2 MET A 35 10.518 -6.418 2.546 1.00 0.00 H new ATOM 0 HE3 MET A 35 10.162 -7.825 1.516 1.00 0.00 H new ATOM 502 N MET A 36 14.665 -3.049 -1.943 1.00 0.00 N ATOM 503 CA MET A 36 15.544 -2.371 -2.889 1.00 0.00 C ATOM 504 C MET A 36 16.771 -1.871 -2.139 1.00 0.00 C ATOM 505 O MET A 36 17.906 -2.131 -2.528 1.00 0.00 O ATOM 506 CB MET A 36 14.808 -1.194 -3.540 1.00 0.00 C ATOM 507 CG MET A 36 13.611 -1.642 -4.377 1.00 0.00 C ATOM 508 SD MET A 36 14.030 -2.491 -5.922 1.00 0.00 S ATOM 509 CE MET A 36 12.362 -2.839 -6.532 1.00 0.00 C ATOM 0 H MET A 36 13.750 -2.608 -1.848 1.00 0.00 H new ATOM 0 HA MET A 36 15.847 -3.063 -3.675 1.00 0.00 H new ATOM 0 HB2 MET A 36 14.468 -0.508 -2.764 1.00 0.00 H new ATOM 0 HB3 MET A 36 15.502 -0.641 -4.172 1.00 0.00 H new ATOM 0 HG2 MET A 36 12.992 -2.305 -3.772 1.00 0.00 H new ATOM 0 HG3 MET A 36 13.005 -0.768 -4.614 1.00 0.00 H new ATOM 0 HE1 MET A 36 12.425 -3.364 -7.485 1.00 0.00 H new ATOM 0 HE2 MET A 36 11.833 -3.461 -5.810 1.00 0.00 H new ATOM 0 HE3 MET A 36 11.822 -1.902 -6.669 1.00 0.00 H new ATOM 519 N GLN A 37 16.498 -1.174 -1.037 1.00 0.00 N ATOM 520 CA GLN A 37 17.446 -0.669 -0.074 1.00 0.00 C ATOM 521 C GLN A 37 18.335 -1.814 0.435 1.00 0.00 C ATOM 522 O GLN A 37 19.544 -1.644 0.566 1.00 0.00 O ATOM 523 CB GLN A 37 16.610 0.038 0.999 1.00 0.00 C ATOM 524 CG GLN A 37 17.483 0.616 2.089 1.00 0.00 C ATOM 525 CD GLN A 37 16.742 1.614 2.975 1.00 0.00 C ATOM 526 OE1 GLN A 37 17.198 2.739 3.162 1.00 0.00 O ATOM 527 NE2 GLN A 37 15.596 1.210 3.525 1.00 0.00 N ATOM 0 H GLN A 37 15.538 -0.937 -0.786 1.00 0.00 H new ATOM 0 HA GLN A 37 18.154 0.050 -0.486 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.025 0.834 0.540 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.902 -0.668 1.434 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.869 -0.195 2.707 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.343 1.109 1.636 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.249 0.268 3.346 1.00 0.00 H new ATOM 0 HE22 GLN A 37 15.067 1.843 4.124 1.00 0.00 H new ATOM 536 N ARG A 38 17.749 -3.001 0.645 1.00 0.00 N ATOM 537 CA ARG A 38 18.414 -4.261 1.010 1.00 0.00 C ATOM 538 C ARG A 38 18.956 -4.936 -0.255 1.00 0.00 C ATOM 539 O ARG A 38 18.786 -6.130 -0.502 1.00 0.00 O ATOM 540 CB ARG A 38 17.408 -5.146 1.757 1.00 0.00 C ATOM 541 CG ARG A 38 17.572 -5.087 3.286 1.00 0.00 C ATOM 542 CD ARG A 38 17.452 -3.672 3.874 1.00 0.00 C ATOM 543 NE ARG A 38 17.784 -3.644 5.306 1.00 0.00 N ATOM 544 CZ ARG A 38 16.929 -3.863 6.320 1.00 0.00 C ATOM 545 NH1 ARG A 38 15.660 -4.227 6.090 1.00 0.00 N ATOM 546 NH2 ARG A 38 17.354 -3.718 7.582 1.00 0.00 N ATOM 0 H ARG A 38 16.739 -3.115 0.560 1.00 0.00 H new ATOM 0 HA ARG A 38 19.263 -4.080 1.670 1.00 0.00 H new ATOM 0 HB2 ARG A 38 16.396 -4.838 1.494 1.00 0.00 H new ATOM 0 HB3 ARG A 38 17.524 -6.178 1.425 1.00 0.00 H new ATOM 0 HG2 ARG A 38 16.818 -5.726 3.747 1.00 0.00 H new ATOM 0 HG3 ARG A 38 18.545 -5.499 3.553 1.00 0.00 H new ATOM 0 HD2 ARG A 38 18.116 -2.997 3.334 1.00 0.00 H new ATOM 0 HD3 ARG A 38 16.436 -3.304 3.729 1.00 0.00 H new ATOM 0 HE ARG A 38 18.752 -3.440 5.553 1.00 0.00 H new ATOM 0 HH11 ARG A 38 15.328 -4.342 5.132 1.00 0.00 H new ATOM 0 HH12 ARG A 38 15.026 -4.389 6.873 1.00 0.00 H new ATOM 0 HH21 ARG A 38 18.319 -3.444 7.767 1.00 0.00 H new ATOM 0 HH22 ARG A 38 16.713 -3.882 8.358 1.00 0.00 H new ATOM 560 N GLY A 39 19.648 -4.118 -1.037 1.00 0.00 N ATOM 561 CA GLY A 39 20.278 -4.425 -2.305 1.00 0.00 C ATOM 562 C GLY A 39 21.282 -3.321 -2.620 1.00 0.00 C ATOM 563 O GLY A 39 22.490 -3.550 -2.549 1.00 0.00 O ATOM 0 H GLY A 39 19.792 -3.143 -0.775 1.00 0.00 H new ATOM 0 HA2 GLY A 39 20.779 -5.392 -2.256 1.00 0.00 H new ATOM 0 HA3 GLY A 39 19.529 -4.494 -3.094 1.00 0.00 H new ATOM 567 N ASN A 40 20.780 -2.113 -2.919 1.00 0.00 N ATOM 568 CA ASN A 40 21.594 -0.937 -3.219 1.00 0.00 C ATOM 569 C ASN A 40 22.071 -0.262 -1.927 1.00 0.00 C ATOM 570 O ASN A 40 21.882 0.934 -1.715 1.00 0.00 O ATOM 571 CB ASN A 40 20.853 0.007 -4.182 1.00 0.00 C ATOM 572 CG ASN A 40 19.439 0.388 -3.735 1.00 0.00 C ATOM 573 OD1 ASN A 40 18.437 0.075 -4.560 1.00 0.00 O flip ATOM 574 ND2 ASN A 40 19.244 0.964 -2.669 1.00 0.00 N flip ATOM 0 H ASN A 40 19.778 -1.928 -2.958 1.00 0.00 H new ATOM 0 HA ASN A 40 22.498 -1.246 -3.743 1.00 0.00 H new ATOM 0 HB2 ASN A 40 21.440 0.917 -4.302 1.00 0.00 H new ATOM 0 HB3 ASN A 40 20.795 -0.466 -5.162 1.00 0.00 H new ATOM 0 HD21 ASN A 40 20.030 1.190 -2.060 1.00 0.00 H new ATOM 0 HD22 ASN A 40 18.295 1.217 -2.392 1.00 0.00 H new ATOM 581 N PHE A 41 22.740 -1.052 -1.084 1.00 0.00 N ATOM 582 CA PHE A 41 23.382 -0.635 0.153 1.00 0.00 C ATOM 583 C PHE A 41 24.426 -1.692 0.499 1.00 0.00 C ATOM 584 O PHE A 41 25.595 -1.385 0.719 1.00 0.00 O ATOM 585 CB PHE A 41 22.355 -0.501 1.281 1.00 0.00 C ATOM 586 CG PHE A 41 22.922 0.120 2.542 1.00 0.00 C ATOM 587 CD1 PHE A 41 22.963 1.521 2.677 1.00 0.00 C ATOM 588 CD2 PHE A 41 23.448 -0.696 3.561 1.00 0.00 C ATOM 589 CE1 PHE A 41 23.498 2.101 3.841 1.00 0.00 C ATOM 590 CE2 PHE A 41 23.986 -0.114 4.723 1.00 0.00 C ATOM 591 CZ PHE A 41 24.000 1.284 4.868 1.00 0.00 C ATOM 0 H PHE A 41 22.851 -2.051 -1.260 1.00 0.00 H new ATOM 0 HA PHE A 41 23.850 0.342 0.029 1.00 0.00 H new ATOM 0 HB2 PHE A 41 21.519 0.105 0.931 1.00 0.00 H new ATOM 0 HB3 PHE A 41 21.956 -1.487 1.518 1.00 0.00 H new ATOM 0 HD1 PHE A 41 22.583 2.151 1.886 1.00 0.00 H new ATOM 0 HD2 PHE A 41 23.439 -1.770 3.451 1.00 0.00 H new ATOM 0 HE1 PHE A 41 23.523 3.176 3.946 1.00 0.00 H new ATOM 0 HE2 PHE A 41 24.389 -0.742 5.504 1.00 0.00 H new ATOM 0 HZ PHE A 41 24.396 1.730 5.768 1.00 0.00 H new ATOM 601 N ARG A 42 23.970 -2.949 0.521 1.00 0.00 N ATOM 602 CA ARG A 42 24.799 -4.129 0.713 1.00 0.00 C ATOM 603 C ARG A 42 25.849 -4.205 -0.393 1.00 0.00 C ATOM 604 O ARG A 42 27.024 -4.457 -0.134 1.00 0.00 O ATOM 605 CB ARG A 42 23.910 -5.375 0.684 1.00 0.00 C ATOM 606 CG ARG A 42 24.613 -6.574 1.336 1.00 0.00 C ATOM 607 CD ARG A 42 23.835 -7.882 1.149 1.00 0.00 C ATOM 608 NE ARG A 42 22.476 -7.806 1.708 1.00 0.00 N ATOM 609 CZ ARG A 42 21.349 -7.551 1.021 1.00 0.00 C ATOM 610 NH1 ARG A 42 21.369 -7.330 -0.301 1.00 0.00 N ATOM 611 NH2 ARG A 42 20.177 -7.507 1.666 1.00 0.00 N ATOM 0 H ARG A 42 22.982 -3.173 0.401 1.00 0.00 H new ATOM 0 HA ARG A 42 25.308 -4.071 1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 42 22.975 -5.170 1.206 1.00 0.00 H new ATOM 0 HB3 ARG A 42 23.653 -5.618 -0.347 1.00 0.00 H new ATOM 0 HG2 ARG A 42 25.610 -6.683 0.909 1.00 0.00 H new ATOM 0 HG3 ARG A 42 24.742 -6.381 2.401 1.00 0.00 H new ATOM 0 HD2 ARG A 42 23.776 -8.119 0.087 1.00 0.00 H new ATOM 0 HD3 ARG A 42 24.378 -8.697 1.628 1.00 0.00 H new ATOM 0 HE ARG A 42 22.380 -7.961 2.711 1.00 0.00 H new ATOM 0 HH11 ARG A 42 22.253 -7.353 -0.809 1.00 0.00 H new ATOM 0 HH12 ARG A 42 20.500 -7.139 -0.799 1.00 0.00 H new ATOM 0 HH21 ARG A 42 20.143 -7.666 2.673 1.00 0.00 H new ATOM 0 HH22 ARG A 42 19.318 -7.314 1.151 1.00 0.00 H new ATOM 625 N ASN A 43 25.394 -3.974 -1.629 1.00 0.00 N ATOM 626 CA ASN A 43 26.227 -3.906 -2.817 1.00 0.00 C ATOM 627 C ASN A 43 27.191 -2.730 -2.709 1.00 0.00 C ATOM 628 O ASN A 43 28.373 -2.853 -3.026 1.00 0.00 O ATOM 629 CB ASN A 43 25.324 -3.770 -4.049 1.00 0.00 C ATOM 630 CG ASN A 43 26.128 -3.732 -5.346 1.00 0.00 C ATOM 631 OD1 ASN A 43 26.384 -4.770 -5.950 1.00 0.00 O ATOM 632 ND2 ASN A 43 26.520 -2.534 -5.786 1.00 0.00 N ATOM 0 H ASN A 43 24.405 -3.826 -1.828 1.00 0.00 H new ATOM 0 HA ASN A 43 26.820 -4.816 -2.912 1.00 0.00 H new ATOM 0 HB2 ASN A 43 24.625 -4.606 -4.080 1.00 0.00 H new ATOM 0 HB3 ASN A 43 24.730 -2.860 -3.964 1.00 0.00 H new ATOM 0 HD21 ASN A 43 27.052 -2.458 -6.653 1.00 0.00 H new ATOM 0 HD22 ASN A 43 26.287 -1.695 -5.255 1.00 0.00 H new ATOM 639 N GLN A 44 26.654 -1.589 -2.275 1.00 0.00 N ATOM 640 CA GLN A 44 27.329 -0.321 -2.185 1.00 0.00 C ATOM 641 C GLN A 44 28.403 -0.323 -1.094 1.00 0.00 C ATOM 642 O GLN A 44 28.702 -1.353 -0.491 1.00 0.00 O ATOM 643 CB GLN A 44 26.298 0.774 -1.927 1.00 0.00 C ATOM 644 CG GLN A 44 25.269 0.804 -3.054 1.00 0.00 C ATOM 645 CD GLN A 44 25.720 1.562 -4.302 1.00 0.00 C ATOM 646 OE1 GLN A 44 26.849 2.039 -4.387 1.00 0.00 O ATOM 647 NE2 GLN A 44 24.827 1.669 -5.288 1.00 0.00 N ATOM 0 H GLN A 44 25.684 -1.536 -1.963 1.00 0.00 H new ATOM 0 HA GLN A 44 27.840 -0.131 -3.129 1.00 0.00 H new ATOM 0 HB2 GLN A 44 25.799 0.597 -0.974 1.00 0.00 H new ATOM 0 HB3 GLN A 44 26.795 1.741 -1.852 1.00 0.00 H new ATOM 0 HG2 GLN A 44 25.026 -0.221 -3.335 1.00 0.00 H new ATOM 0 HG3 GLN A 44 24.352 1.258 -2.680 1.00 0.00 H new ATOM 0 HE21 GLN A 44 23.899 1.260 -5.182 1.00 0.00 H new ATOM 0 HE22 GLN A 44 25.073 2.160 -6.148 1.00 0.00 H new ATOM 656 N ARG A 45 28.947 0.867 -0.828 1.00 0.00 N ATOM 657 CA ARG A 45 29.901 1.142 0.234 1.00 0.00 C ATOM 658 C ARG A 45 31.248 0.498 -0.080 1.00 0.00 C ATOM 659 O ARG A 45 31.604 -0.545 0.464 1.00 0.00 O ATOM 660 CB ARG A 45 29.345 0.756 1.616 1.00 0.00 C ATOM 661 CG ARG A 45 27.952 1.366 1.836 1.00 0.00 C ATOM 662 CD ARG A 45 27.573 1.396 3.318 1.00 0.00 C ATOM 663 NE ARG A 45 28.362 2.407 4.033 1.00 0.00 N ATOM 664 CZ ARG A 45 28.246 2.716 5.332 1.00 0.00 C ATOM 665 NH1 ARG A 45 27.384 2.053 6.116 1.00 0.00 N ATOM 666 NH2 ARG A 45 28.999 3.698 5.845 1.00 0.00 N ATOM 0 H ARG A 45 28.720 1.698 -1.375 1.00 0.00 H new ATOM 0 HA ARG A 45 30.069 2.218 0.282 1.00 0.00 H new ATOM 0 HB2 ARG A 45 29.289 -0.329 1.700 1.00 0.00 H new ATOM 0 HB3 ARG A 45 30.025 1.101 2.395 1.00 0.00 H new ATOM 0 HG2 ARG A 45 27.931 2.379 1.435 1.00 0.00 H new ATOM 0 HG3 ARG A 45 27.211 0.789 1.283 1.00 0.00 H new ATOM 0 HD2 ARG A 45 26.510 1.615 3.423 1.00 0.00 H new ATOM 0 HD3 ARG A 45 27.741 0.415 3.762 1.00 0.00 H new ATOM 0 HE ARG A 45 29.060 2.919 3.494 1.00 0.00 H new ATOM 0 HH11 ARG A 45 26.810 1.306 5.725 1.00 0.00 H new ATOM 0 HH12 ARG A 45 27.303 2.295 7.103 1.00 0.00 H new ATOM 0 HH21 ARG A 45 29.654 4.203 5.248 1.00 0.00 H new ATOM 0 HH22 ARG A 45 28.918 3.940 6.832 1.00 0.00 H new ATOM 680 N LYS A 46 32.016 1.175 -0.940 1.00 0.00 N ATOM 681 CA LYS A 46 33.372 0.839 -1.337 1.00 0.00 C ATOM 682 C LYS A 46 34.330 1.462 -0.320 1.00 0.00 C ATOM 683 O LYS A 46 35.251 2.203 -0.659 1.00 0.00 O ATOM 684 CB LYS A 46 33.589 1.348 -2.767 1.00 0.00 C ATOM 685 CG LYS A 46 34.838 0.739 -3.418 1.00 0.00 C ATOM 686 CD LYS A 46 35.007 1.277 -4.843 1.00 0.00 C ATOM 687 CE LYS A 46 36.256 0.676 -5.497 1.00 0.00 C ATOM 688 NZ LYS A 46 36.447 1.187 -6.866 1.00 0.00 N ATOM 0 H LYS A 46 31.680 2.021 -1.400 1.00 0.00 H new ATOM 0 HA LYS A 46 33.556 -0.235 -1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 46 32.714 1.110 -3.372 1.00 0.00 H new ATOM 0 HB3 LYS A 46 33.682 2.434 -2.754 1.00 0.00 H new ATOM 0 HG2 LYS A 46 35.720 0.978 -2.824 1.00 0.00 H new ATOM 0 HG3 LYS A 46 34.753 -0.347 -3.439 1.00 0.00 H new ATOM 0 HD2 LYS A 46 34.126 1.035 -5.437 1.00 0.00 H new ATOM 0 HD3 LYS A 46 35.088 2.364 -4.821 1.00 0.00 H new ATOM 0 HE2 LYS A 46 37.133 0.911 -4.894 1.00 0.00 H new ATOM 0 HE3 LYS A 46 36.168 -0.410 -5.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 37.301 0.761 -7.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 35.620 0.941 -7.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 36.555 2.221 -6.839 1.00 0.00 H new ATOM 702 N ILE A 47 34.054 1.144 0.945 1.00 0.00 N ATOM 703 CA ILE A 47 34.712 1.646 2.143 1.00 0.00 C ATOM 704 C ILE A 47 34.370 3.131 2.301 1.00 0.00 C ATOM 705 O ILE A 47 35.243 3.997 2.291 1.00 0.00 O ATOM 706 CB ILE A 47 36.227 1.334 2.151 1.00 0.00 C ATOM 707 CG1 ILE A 47 36.553 -0.112 1.722 1.00 0.00 C ATOM 708 CG2 ILE A 47 36.829 1.604 3.540 1.00 0.00 C ATOM 709 CD1 ILE A 47 35.851 -1.197 2.549 1.00 0.00 C ATOM 0 H ILE A 47 33.312 0.482 1.171 1.00 0.00 H new ATOM 0 HA ILE A 47 34.337 1.125 3.024 1.00 0.00 H new ATOM 0 HB ILE A 47 36.675 2.000 1.413 1.00 0.00 H new ATOM 0 HG12 ILE A 47 36.278 -0.237 0.675 1.00 0.00 H new ATOM 0 HG13 ILE A 47 37.630 -0.263 1.789 1.00 0.00 H new ATOM 0 HG21 ILE A 47 37.895 1.378 3.525 1.00 0.00 H new ATOM 0 HG22 ILE A 47 36.684 2.652 3.802 1.00 0.00 H new ATOM 0 HG23 ILE A 47 36.335 0.973 4.279 1.00 0.00 H new ATOM 0 HD11 ILE A 47 36.138 -2.181 2.177 1.00 0.00 H new ATOM 0 HD12 ILE A 47 36.144 -1.104 3.595 1.00 0.00 H new ATOM 0 HD13 ILE A 47 34.771 -1.078 2.463 1.00 0.00 H new ATOM 721 N VAL A 48 33.068 3.407 2.439 1.00 0.00 N ATOM 722 CA VAL A 48 32.505 4.731 2.648 1.00 0.00 C ATOM 723 C VAL A 48 31.076 4.554 3.166 1.00 0.00 C ATOM 724 O VAL A 48 30.740 5.201 4.182 1.00 0.00 O ATOM 725 CB VAL A 48 32.586 5.577 1.360 1.00 0.00 C ATOM 726 CG1 VAL A 48 31.901 4.928 0.149 1.00 0.00 C ATOM 727 CG2 VAL A 48 32.005 6.978 1.591 1.00 0.00 C ATOM 728 OXT VAL A 48 30.345 3.741 2.561 1.00 0.00 O ATOM 0 H VAL A 48 32.355 2.679 2.406 1.00 0.00 H new ATOM 0 HA VAL A 48 33.078 5.286 3.391 1.00 0.00 H new ATOM 0 HB VAL A 48 33.647 5.647 1.122 1.00 0.00 H new ATOM 0 HG11 VAL A 48 32.000 5.581 -0.718 1.00 0.00 H new ATOM 0 HG12 VAL A 48 32.372 3.968 -0.064 1.00 0.00 H new ATOM 0 HG13 VAL A 48 30.845 4.773 0.368 1.00 0.00 H new ATOM 0 HG21 VAL A 48 32.073 7.556 0.670 1.00 0.00 H new ATOM 0 HG22 VAL A 48 30.960 6.894 1.891 1.00 0.00 H new ATOM 0 HG23 VAL A 48 32.569 7.481 2.377 1.00 0.00 H new TER 738 VAL A 48