USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 489 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 6 THR OG1 : rot 180:sc= -2.42! USER MOD Set 1.2: A 29 SER OG : rot 180:sc= -1.08! USER MOD Set 2.1: A 4 MET CE :methyl 165:sc= -12.3! (180deg=-8.75!) USER MOD Set 2.2: A 16 THR OG1 : rot 164:sc= -2.55! USER MOD Single : A 1 MET CE :methyl -177:sc= 0 (180deg=-0.00858) USER MOD Single : A 1 MET N :NH3+ 145:sc= -0.258 (180deg=-1.42!) USER MOD Single : A 2 HIS : no HD1:sc=-0.00137 X(o=-0.0014,f=0) USER MOD Single : A 5 TYR OH : rot 180:sc= -0.842 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS :FLIP no HE2:sc= -13.6! C(o=-14!,f=-14!) USER MOD Single : A 36 SER OG : rot 14:sc= 0.978 USER MOD Single : A 40 LYS NZ :NH3+ -121:sc= -1.21 (180deg=-4.96!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 91:sc= -0.276! USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.210 0.037 -12.379 1.00 0.00 N ATOM 2 CA MET A 1 16.011 -1.135 -11.487 1.00 0.00 C ATOM 3 C MET A 1 14.733 -0.992 -10.666 1.00 0.00 C ATOM 4 O MET A 1 14.123 0.075 -10.629 1.00 0.00 O ATOM 5 CB MET A 1 17.223 -1.255 -10.560 1.00 0.00 C ATOM 6 CG MET A 1 17.541 0.024 -9.804 1.00 0.00 C ATOM 7 SD MET A 1 19.304 0.401 -9.789 1.00 0.00 S ATOM 8 CE MET A 1 19.935 -0.965 -8.820 1.00 0.00 C ATOM 0 H1 MET A 1 17.226 0.244 -12.458 1.00 0.00 H new ATOM 0 H2 MET A 1 15.825 -0.175 -13.322 1.00 0.00 H new ATOM 0 H3 MET A 1 15.718 0.863 -11.982 1.00 0.00 H new ATOM 0 HA MET A 1 15.912 -2.034 -12.095 1.00 0.00 H new ATOM 0 HB2 MET A 1 17.043 -2.056 -9.843 1.00 0.00 H new ATOM 0 HB3 MET A 1 18.093 -1.544 -11.149 1.00 0.00 H new ATOM 0 HG2 MET A 1 17.000 0.854 -10.258 1.00 0.00 H new ATOM 0 HG3 MET A 1 17.184 -0.066 -8.778 1.00 0.00 H new ATOM 0 HE1 MET A 1 21.009 -0.844 -8.677 1.00 0.00 H new ATOM 0 HE2 MET A 1 19.439 -0.982 -7.850 1.00 0.00 H new ATOM 0 HE3 MET A 1 19.742 -1.902 -9.343 1.00 0.00 H new ATOM 20 N HIS A 2 14.335 -2.077 -10.008 1.00 0.00 N ATOM 21 CA HIS A 2 13.131 -2.076 -9.187 1.00 0.00 C ATOM 22 C HIS A 2 11.925 -1.590 -9.981 1.00 0.00 C ATOM 23 O HIS A 2 12.037 -1.240 -11.156 1.00 0.00 O ATOM 24 CB HIS A 2 13.325 -1.195 -7.952 1.00 0.00 C ATOM 25 CG HIS A 2 14.185 -1.823 -6.900 1.00 0.00 C ATOM 26 ND1 HIS A 2 14.274 -1.337 -5.612 1.00 0.00 N ATOM 27 CD2 HIS A 2 14.998 -2.905 -6.950 1.00 0.00 C ATOM 28 CE1 HIS A 2 15.105 -2.093 -4.916 1.00 0.00 C ATOM 29 NE2 HIS A 2 15.557 -3.051 -5.704 1.00 0.00 N ATOM 0 H HIS A 2 14.830 -2.969 -10.028 1.00 0.00 H new ATOM 0 HA HIS A 2 12.946 -3.102 -8.869 1.00 0.00 H new ATOM 0 HB2 HIS A 2 13.771 -0.248 -8.257 1.00 0.00 H new ATOM 0 HB3 HIS A 2 12.350 -0.964 -7.523 1.00 0.00 H new ATOM 0 HD2 HIS A 2 15.174 -3.535 -7.809 1.00 0.00 H new ATOM 0 HE1 HIS A 2 15.370 -1.951 -3.879 1.00 0.00 H new ATOM 0 HE2 HIS A 2 16.215 -3.781 -5.432 1.00 0.00 H new ATOM 38 N LEU A 3 10.772 -1.580 -9.326 1.00 0.00 N ATOM 39 CA LEU A 3 9.531 -1.144 -9.954 1.00 0.00 C ATOM 40 C LEU A 3 9.127 -2.091 -11.075 1.00 0.00 C ATOM 41 O LEU A 3 9.964 -2.782 -11.655 1.00 0.00 O ATOM 42 CB LEU A 3 9.666 0.277 -10.506 1.00 0.00 C ATOM 43 CG LEU A 3 8.621 0.657 -11.558 1.00 0.00 C ATOM 44 CD1 LEU A 3 8.511 2.168 -11.687 1.00 0.00 C ATOM 45 CD2 LEU A 3 8.965 0.034 -12.903 1.00 0.00 C ATOM 0 H LEU A 3 10.670 -1.871 -8.354 1.00 0.00 H new ATOM 0 HA LEU A 3 8.756 -1.152 -9.188 1.00 0.00 H new ATOM 0 HB2 LEU A 3 9.600 0.982 -9.677 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.658 0.390 -10.942 1.00 0.00 H new ATOM 0 HG LEU A 3 7.656 0.269 -11.233 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.763 2.415 -12.440 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.216 2.594 -10.728 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.476 2.579 -11.985 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.211 0.315 -13.638 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.941 0.391 -13.230 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.989 -1.051 -12.806 1.00 0.00 H new ATOM 57 N MET A 4 7.835 -2.112 -11.372 1.00 0.00 N ATOM 58 CA MET A 4 7.307 -2.968 -12.422 1.00 0.00 C ATOM 59 C MET A 4 5.841 -2.649 -12.688 1.00 0.00 C ATOM 60 O MET A 4 5.208 -1.904 -11.936 1.00 0.00 O ATOM 61 CB MET A 4 7.455 -4.438 -12.033 1.00 0.00 C ATOM 62 CG MET A 4 6.392 -4.919 -11.061 1.00 0.00 C ATOM 63 SD MET A 4 6.603 -4.238 -9.404 1.00 0.00 S ATOM 64 CE MET A 4 4.935 -3.695 -9.043 1.00 0.00 C ATOM 0 H MET A 4 7.133 -1.544 -10.898 1.00 0.00 H new ATOM 0 HA MET A 4 7.877 -2.782 -13.332 1.00 0.00 H new ATOM 0 HB2 MET A 4 7.415 -5.050 -12.934 1.00 0.00 H new ATOM 0 HB3 MET A 4 8.438 -4.590 -11.588 1.00 0.00 H new ATOM 0 HG2 MET A 4 5.408 -4.643 -11.440 1.00 0.00 H new ATOM 0 HG3 MET A 4 6.420 -6.007 -11.008 1.00 0.00 H new ATOM 0 HE1 MET A 4 4.839 -3.500 -7.975 1.00 0.00 H new ATOM 0 HE2 MET A 4 4.721 -2.783 -9.599 1.00 0.00 H new ATOM 0 HE3 MET A 4 4.228 -4.472 -9.335 1.00 0.00 H new ATOM 74 N TYR A 5 5.307 -3.223 -13.756 1.00 0.00 N ATOM 75 CA TYR A 5 3.914 -3.010 -14.120 1.00 0.00 C ATOM 76 C TYR A 5 3.227 -4.351 -14.363 1.00 0.00 C ATOM 77 O TYR A 5 3.885 -5.337 -14.695 1.00 0.00 O ATOM 78 CB TYR A 5 3.816 -2.132 -15.367 1.00 0.00 C ATOM 79 CG TYR A 5 4.871 -2.435 -16.407 1.00 0.00 C ATOM 80 CD1 TYR A 5 6.100 -1.788 -16.386 1.00 0.00 C ATOM 81 CD2 TYR A 5 4.636 -3.367 -17.408 1.00 0.00 C ATOM 82 CE1 TYR A 5 7.065 -2.061 -17.337 1.00 0.00 C ATOM 83 CE2 TYR A 5 5.597 -3.647 -18.362 1.00 0.00 C ATOM 84 CZ TYR A 5 6.809 -2.993 -18.321 1.00 0.00 C ATOM 85 OH TYR A 5 7.769 -3.268 -19.269 1.00 0.00 O ATOM 0 H TYR A 5 5.818 -3.841 -14.387 1.00 0.00 H new ATOM 0 HA TYR A 5 3.412 -2.499 -13.298 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.830 -2.260 -15.814 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.899 -1.086 -15.072 1.00 0.00 H new ATOM 0 HD1 TYR A 5 6.305 -1.060 -15.615 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.687 -3.882 -17.442 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.015 -1.547 -17.310 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.399 -4.374 -19.135 1.00 0.00 H new ATOM 0 HH TYR A 5 7.431 -3.948 -19.889 1.00 0.00 H new ATOM 95 N THR A 6 1.909 -4.399 -14.185 1.00 0.00 N ATOM 96 CA THR A 6 1.180 -5.656 -14.380 1.00 0.00 C ATOM 97 C THR A 6 -0.011 -5.549 -15.336 1.00 0.00 C ATOM 98 O THR A 6 -0.697 -4.536 -15.403 1.00 0.00 O ATOM 99 CB THR A 6 0.700 -6.249 -13.048 1.00 0.00 C ATOM 100 OG1 THR A 6 0.828 -5.319 -11.966 1.00 0.00 O ATOM 101 CG2 THR A 6 1.495 -7.496 -12.700 1.00 0.00 C ATOM 0 H THR A 6 1.332 -3.603 -13.912 1.00 0.00 H new ATOM 0 HA THR A 6 1.909 -6.321 -14.843 1.00 0.00 H new ATOM 0 HB THR A 6 -0.354 -6.494 -13.181 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.510 -5.735 -11.138 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.140 -7.901 -11.753 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.365 -8.241 -13.485 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.551 -7.241 -12.612 1.00 0.00 H new ATOM 109 N LEU A 7 -0.243 -6.642 -16.064 1.00 0.00 N ATOM 110 CA LEU A 7 -1.341 -6.753 -17.017 1.00 0.00 C ATOM 111 C LEU A 7 -2.350 -7.781 -16.505 1.00 0.00 C ATOM 112 O LEU A 7 -2.775 -8.673 -17.238 1.00 0.00 O ATOM 113 CB LEU A 7 -0.806 -7.189 -18.386 1.00 0.00 C ATOM 114 CG LEU A 7 -0.185 -6.075 -19.231 1.00 0.00 C ATOM 115 CD1 LEU A 7 0.610 -5.120 -18.353 1.00 0.00 C ATOM 116 CD2 LEU A 7 0.700 -6.663 -20.319 1.00 0.00 C ATOM 0 H LEU A 7 0.333 -7.482 -16.006 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.828 -5.783 -17.122 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.058 -7.967 -18.234 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.623 -7.638 -18.951 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.989 -5.514 -19.708 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.045 -4.334 -18.971 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.051 -4.674 -17.610 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.406 -5.667 -17.849 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.134 -5.857 -20.911 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.498 -7.248 -19.862 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.103 -7.307 -20.965 1.00 0.00 H new ATOM 128 N GLY A 8 -2.695 -7.660 -15.223 1.00 0.00 N ATOM 129 CA GLY A 8 -3.617 -8.591 -14.589 1.00 0.00 C ATOM 130 C GLY A 8 -4.927 -8.784 -15.332 1.00 0.00 C ATOM 131 O GLY A 8 -4.933 -9.131 -16.512 1.00 0.00 O ATOM 0 H GLY A 8 -2.348 -6.925 -14.607 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.125 -9.558 -14.489 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.834 -8.238 -13.581 1.00 0.00 H new ATOM 135 N PRO A 9 -6.066 -8.576 -14.648 1.00 0.00 N ATOM 136 CA PRO A 9 -7.400 -8.741 -15.238 1.00 0.00 C ATOM 137 C PRO A 9 -7.581 -7.906 -16.493 1.00 0.00 C ATOM 138 O PRO A 9 -8.326 -8.278 -17.399 1.00 0.00 O ATOM 139 CB PRO A 9 -8.351 -8.261 -14.134 1.00 0.00 C ATOM 140 CG PRO A 9 -7.490 -7.497 -13.189 1.00 0.00 C ATOM 141 CD PRO A 9 -6.150 -8.165 -13.240 1.00 0.00 C ATOM 0 HA PRO A 9 -7.579 -9.770 -15.549 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.144 -7.633 -14.541 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.834 -9.102 -13.636 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.418 -6.450 -13.483 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.901 -7.518 -12.180 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.344 -7.484 -12.965 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.093 -9.017 -12.562 1.00 0.00 H new ATOM 149 N ASP A 10 -6.889 -6.779 -16.542 1.00 0.00 N ATOM 150 CA ASP A 10 -6.968 -5.895 -17.692 1.00 0.00 C ATOM 151 C ASP A 10 -5.877 -6.246 -18.694 1.00 0.00 C ATOM 152 O ASP A 10 -6.064 -7.102 -19.558 1.00 0.00 O ATOM 153 CB ASP A 10 -6.836 -4.434 -17.255 1.00 0.00 C ATOM 154 CG ASP A 10 -8.120 -3.890 -16.659 1.00 0.00 C ATOM 155 OD1 ASP A 10 -8.844 -4.666 -16.000 1.00 0.00 O ATOM 156 OD2 ASP A 10 -8.401 -2.688 -16.853 1.00 0.00 O ATOM 0 H ASP A 10 -6.268 -6.456 -15.800 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.940 -6.026 -18.167 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.034 -4.348 -16.522 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.551 -3.825 -18.113 1.00 0.00 H new ATOM 161 N GLY A 11 -4.736 -5.585 -18.566 1.00 0.00 N ATOM 162 CA GLY A 11 -3.628 -5.834 -19.449 1.00 0.00 C ATOM 163 C GLY A 11 -3.081 -4.549 -20.000 1.00 0.00 C ATOM 164 O GLY A 11 -3.357 -4.181 -21.142 1.00 0.00 O ATOM 0 H GLY A 11 -4.562 -4.874 -17.856 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.843 -6.367 -18.912 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.948 -6.478 -20.268 1.00 0.00 H new ATOM 168 N LYS A 12 -2.314 -3.854 -19.176 1.00 0.00 N ATOM 169 CA LYS A 12 -1.740 -2.589 -19.582 1.00 0.00 C ATOM 170 C LYS A 12 -0.351 -2.412 -18.991 1.00 0.00 C ATOM 171 O LYS A 12 0.657 -2.672 -19.649 1.00 0.00 O ATOM 172 CB LYS A 12 -2.643 -1.431 -19.152 1.00 0.00 C ATOM 173 CG LYS A 12 -3.835 -1.216 -20.070 1.00 0.00 C ATOM 174 CD LYS A 12 -3.419 -0.560 -21.377 1.00 0.00 C ATOM 175 CE LYS A 12 -4.518 0.337 -21.924 1.00 0.00 C ATOM 176 NZ LYS A 12 -5.196 -0.269 -23.103 1.00 0.00 N ATOM 0 H LYS A 12 -2.077 -4.145 -18.228 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.657 -2.588 -20.669 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.003 -1.618 -18.140 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.053 -0.515 -19.116 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.313 -2.173 -20.278 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.575 -0.593 -19.568 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.514 0.027 -21.219 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.177 -1.329 -22.110 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.253 0.529 -21.142 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.093 1.301 -22.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.938 0.374 -23.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.500 -0.429 -23.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.624 -1.176 -22.829 1.00 0.00 H new ATOM 190 N ARG A 13 -0.306 -1.970 -17.742 1.00 0.00 N ATOM 191 CA ARG A 13 0.957 -1.762 -17.056 1.00 0.00 C ATOM 192 C ARG A 13 0.736 -1.295 -15.625 1.00 0.00 C ATOM 193 O ARG A 13 1.286 -0.275 -15.216 1.00 0.00 O ATOM 194 CB ARG A 13 1.812 -0.733 -17.798 1.00 0.00 C ATOM 195 CG ARG A 13 2.720 -1.343 -18.853 1.00 0.00 C ATOM 196 CD ARG A 13 4.058 -0.626 -18.918 1.00 0.00 C ATOM 197 NE ARG A 13 4.943 -1.213 -19.921 1.00 0.00 N ATOM 198 CZ ARG A 13 6.215 -0.863 -20.079 1.00 0.00 C ATOM 199 NH1 ARG A 13 6.750 0.067 -19.301 1.00 0.00 N ATOM 200 NH2 ARG A 13 6.952 -1.441 -21.017 1.00 0.00 N ATOM 0 H ARG A 13 -1.131 -1.749 -17.185 1.00 0.00 H new ATOM 0 HA ARG A 13 1.479 -2.719 -17.037 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.156 -0.003 -18.273 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.422 -0.191 -17.075 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.882 -2.398 -18.630 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.232 -1.294 -19.827 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.895 0.427 -19.149 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.539 -0.667 -17.941 1.00 0.00 H new ATOM 0 HE ARG A 13 4.563 -1.933 -20.535 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.185 0.515 -18.580 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.727 0.334 -19.424 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.543 -2.156 -21.619 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.928 -1.171 -21.137 1.00 0.00 H new ATOM 214 N ILE A 14 -0.059 -2.053 -14.864 1.00 0.00 N ATOM 215 CA ILE A 14 -0.328 -1.716 -13.471 1.00 0.00 C ATOM 216 C ILE A 14 0.917 -1.108 -12.838 1.00 0.00 C ATOM 217 O ILE A 14 1.777 -1.832 -12.343 1.00 0.00 O ATOM 218 CB ILE A 14 -0.744 -2.968 -12.666 1.00 0.00 C ATOM 219 CG1 ILE A 14 -2.142 -3.440 -13.065 1.00 0.00 C ATOM 220 CG2 ILE A 14 -0.684 -2.690 -11.177 1.00 0.00 C ATOM 221 CD1 ILE A 14 -2.831 -4.284 -12.008 1.00 0.00 C ATOM 0 H ILE A 14 -0.524 -2.900 -15.191 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.148 -0.998 -13.450 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.038 -3.765 -12.899 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.761 -2.569 -13.281 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.071 -4.017 -13.987 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.980 -3.584 -10.628 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.333 -2.414 -10.899 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.362 -1.872 -10.932 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.817 -4.580 -12.365 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.235 -5.174 -11.808 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.936 -3.704 -11.091 1.00 0.00 H new ATOM 233 N TYR A 15 1.015 0.221 -12.890 1.00 0.00 N ATOM 234 CA TYR A 15 2.169 0.938 -12.351 1.00 0.00 C ATOM 235 C TYR A 15 2.360 0.681 -10.865 1.00 0.00 C ATOM 236 O TYR A 15 1.482 0.970 -10.055 1.00 0.00 O ATOM 237 CB TYR A 15 2.026 2.439 -12.604 1.00 0.00 C ATOM 238 CG TYR A 15 3.185 3.030 -13.376 1.00 0.00 C ATOM 239 CD1 TYR A 15 4.435 3.178 -12.786 1.00 0.00 C ATOM 240 CD2 TYR A 15 3.029 3.439 -14.695 1.00 0.00 C ATOM 241 CE1 TYR A 15 5.496 3.718 -13.489 1.00 0.00 C ATOM 242 CE2 TYR A 15 4.086 3.979 -15.403 1.00 0.00 C ATOM 243 CZ TYR A 15 5.316 4.116 -14.797 1.00 0.00 C ATOM 244 OH TYR A 15 6.371 4.653 -15.499 1.00 0.00 O ATOM 0 H TYR A 15 0.304 0.825 -13.303 1.00 0.00 H new ATOM 0 HA TYR A 15 3.052 0.562 -12.868 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.102 2.621 -13.153 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.935 2.954 -11.648 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.580 2.866 -11.762 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.067 3.333 -15.174 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.461 3.828 -13.016 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.948 4.292 -16.427 1.00 0.00 H new ATOM 0 HH TYR A 15 6.078 4.881 -16.406 1.00 0.00 H new ATOM 254 N THR A 16 3.526 0.149 -10.513 1.00 0.00 N ATOM 255 CA THR A 16 3.839 -0.131 -9.120 1.00 0.00 C ATOM 256 C THR A 16 5.288 -0.574 -8.948 1.00 0.00 C ATOM 257 O THR A 16 6.009 -0.774 -9.925 1.00 0.00 O ATOM 258 CB THR A 16 2.908 -1.212 -8.540 1.00 0.00 C ATOM 259 OG1 THR A 16 3.551 -1.947 -7.491 1.00 0.00 O ATOM 260 CG2 THR A 16 2.477 -2.192 -9.620 1.00 0.00 C ATOM 0 H THR A 16 4.266 -0.095 -11.171 1.00 0.00 H new ATOM 0 HA THR A 16 3.687 0.801 -8.575 1.00 0.00 H new ATOM 0 HB THR A 16 2.036 -0.696 -8.138 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.877 -2.433 -6.971 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.820 -2.946 -9.186 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.945 -1.656 -10.406 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.357 -2.677 -10.043 1.00 0.00 H new ATOM 268 N LEU A 17 5.704 -0.724 -7.694 1.00 0.00 N ATOM 269 CA LEU A 17 7.065 -1.143 -7.381 1.00 0.00 C ATOM 270 C LEU A 17 7.116 -1.864 -6.036 1.00 0.00 C ATOM 271 O LEU A 17 6.080 -2.162 -5.444 1.00 0.00 O ATOM 272 CB LEU A 17 8.009 0.065 -7.375 1.00 0.00 C ATOM 273 CG LEU A 17 7.772 1.084 -6.258 1.00 0.00 C ATOM 274 CD1 LEU A 17 6.286 1.324 -6.051 1.00 0.00 C ATOM 275 CD2 LEU A 17 8.423 0.618 -4.967 1.00 0.00 C ATOM 0 H LEU A 17 5.116 -0.561 -6.877 1.00 0.00 H new ATOM 0 HA LEU A 17 7.393 -1.838 -8.154 1.00 0.00 H new ATOM 0 HB2 LEU A 17 9.034 -0.298 -7.300 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.922 0.577 -8.334 1.00 0.00 H new ATOM 0 HG LEU A 17 8.229 2.028 -6.555 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.143 2.052 -5.252 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.847 1.706 -6.973 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.800 0.387 -5.779 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.245 1.354 -4.183 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.996 -0.340 -4.669 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.496 0.505 -5.121 1.00 0.00 H new ATOM 287 N LYS A 18 8.326 -2.153 -5.564 1.00 0.00 N ATOM 288 CA LYS A 18 8.501 -2.852 -4.295 1.00 0.00 C ATOM 289 C LYS A 18 8.875 -1.886 -3.173 1.00 0.00 C ATOM 290 O LYS A 18 8.052 -1.569 -2.315 1.00 0.00 O ATOM 291 CB LYS A 18 9.573 -3.936 -4.429 1.00 0.00 C ATOM 292 CG LYS A 18 9.827 -4.363 -5.865 1.00 0.00 C ATOM 293 CD LYS A 18 9.972 -5.872 -5.978 1.00 0.00 C ATOM 294 CE LYS A 18 10.038 -6.318 -7.430 1.00 0.00 C ATOM 295 NZ LYS A 18 11.424 -6.672 -7.840 1.00 0.00 N ATOM 0 H LYS A 18 9.196 -1.915 -6.039 1.00 0.00 H new ATOM 0 HA LYS A 18 7.549 -3.317 -4.039 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.504 -3.570 -3.997 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.272 -4.807 -3.847 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.005 -4.027 -6.497 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.732 -3.880 -6.235 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.874 -6.192 -5.457 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.130 -6.357 -5.485 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.386 -7.179 -7.575 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.662 -5.521 -8.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.426 -6.971 -8.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.042 -5.843 -7.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.774 -7.450 -7.245 1.00 0.00 H new ATOM 309 N LYS A 19 10.124 -1.429 -3.178 1.00 0.00 N ATOM 310 CA LYS A 19 10.604 -0.509 -2.153 1.00 0.00 C ATOM 311 C LYS A 19 10.278 -1.033 -0.759 1.00 0.00 C ATOM 312 O LYS A 19 10.073 -2.232 -0.567 1.00 0.00 O ATOM 313 CB LYS A 19 9.983 0.878 -2.341 1.00 0.00 C ATOM 314 CG LYS A 19 8.522 0.956 -1.930 1.00 0.00 C ATOM 315 CD LYS A 19 8.077 2.399 -1.754 1.00 0.00 C ATOM 316 CE LYS A 19 8.517 2.961 -0.412 1.00 0.00 C ATOM 317 NZ LYS A 19 9.071 4.337 -0.539 1.00 0.00 N ATOM 0 H LYS A 19 10.821 -1.681 -3.879 1.00 0.00 H new ATOM 0 HA LYS A 19 11.686 -0.431 -2.254 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.553 1.603 -1.760 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.072 1.167 -3.388 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.903 0.471 -2.685 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.374 0.411 -0.998 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.491 3.008 -2.557 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.992 2.458 -1.836 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.668 2.973 0.272 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.270 2.306 0.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.359 4.683 0.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.897 4.322 -1.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.345 4.969 -0.933 1.00 0.00 H new ATOM 331 N VAL A 20 10.229 -0.126 0.209 1.00 0.00 N ATOM 332 CA VAL A 20 9.924 -0.490 1.585 1.00 0.00 C ATOM 333 C VAL A 20 8.424 -0.675 1.780 1.00 0.00 C ATOM 334 O VAL A 20 7.982 -1.625 2.425 1.00 0.00 O ATOM 335 CB VAL A 20 10.421 0.582 2.571 1.00 0.00 C ATOM 336 CG1 VAL A 20 10.078 0.191 3.999 1.00 0.00 C ATOM 337 CG2 VAL A 20 11.917 0.802 2.412 1.00 0.00 C ATOM 0 H VAL A 20 10.397 0.870 0.065 1.00 0.00 H new ATOM 0 HA VAL A 20 10.438 -1.430 1.786 1.00 0.00 H new ATOM 0 HB VAL A 20 9.916 1.521 2.345 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.437 0.960 4.683 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.997 0.092 4.099 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.554 -0.760 4.240 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.250 1.563 3.117 1.00 0.00 H new ATOM 0 HG22 VAL A 20 12.445 -0.131 2.609 1.00 0.00 H new ATOM 0 HG23 VAL A 20 12.130 1.132 1.395 1.00 0.00 H new ATOM 347 N THR A 21 7.651 0.247 1.219 1.00 0.00 N ATOM 348 CA THR A 21 6.199 0.200 1.328 1.00 0.00 C ATOM 349 C THR A 21 5.612 -0.871 0.412 1.00 0.00 C ATOM 350 O THR A 21 5.587 -0.714 -0.808 1.00 0.00 O ATOM 351 CB THR A 21 5.573 1.566 0.980 1.00 0.00 C ATOM 352 OG1 THR A 21 5.795 2.522 2.024 1.00 0.00 O ATOM 353 CG2 THR A 21 4.074 1.442 0.754 1.00 0.00 C ATOM 0 H THR A 21 8.007 1.038 0.683 1.00 0.00 H new ATOM 0 HA THR A 21 5.962 -0.049 2.362 1.00 0.00 H new ATOM 0 HB THR A 21 6.056 1.907 0.064 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.389 3.378 1.775 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.661 2.421 0.511 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.886 0.753 -0.070 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.600 1.063 1.659 1.00 0.00 H new ATOM 361 N GLU A 22 5.141 -1.959 1.013 1.00 0.00 N ATOM 362 CA GLU A 22 4.552 -3.058 0.254 1.00 0.00 C ATOM 363 C GLU A 22 3.030 -3.036 0.354 1.00 0.00 C ATOM 364 O GLU A 22 2.380 -4.080 0.299 1.00 0.00 O ATOM 365 CB GLU A 22 5.087 -4.398 0.763 1.00 0.00 C ATOM 366 CG GLU A 22 5.979 -5.116 -0.236 1.00 0.00 C ATOM 367 CD GLU A 22 7.214 -5.711 0.410 1.00 0.00 C ATOM 368 OE1 GLU A 22 7.064 -6.597 1.276 1.00 0.00 O ATOM 369 OE2 GLU A 22 8.335 -5.290 0.049 1.00 0.00 O ATOM 0 H GLU A 22 5.155 -2.104 2.023 1.00 0.00 H new ATOM 0 HA GLU A 22 4.831 -2.934 -0.792 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.647 -4.230 1.683 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.246 -5.043 1.016 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.410 -5.908 -0.722 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.282 -4.417 -1.015 1.00 0.00 H new ATOM 376 N SER A 23 2.466 -1.841 0.503 1.00 0.00 N ATOM 377 CA SER A 23 1.020 -1.685 0.611 1.00 0.00 C ATOM 378 C SER A 23 0.482 -2.440 1.823 1.00 0.00 C ATOM 379 O SER A 23 1.178 -3.271 2.407 1.00 0.00 O ATOM 380 CB SER A 23 0.334 -2.184 -0.663 1.00 0.00 C ATOM 381 OG SER A 23 0.290 -1.167 -1.650 1.00 0.00 O ATOM 0 H SER A 23 2.989 -0.967 0.552 1.00 0.00 H new ATOM 0 HA SER A 23 0.802 -0.625 0.739 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.869 -3.050 -1.052 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.679 -2.513 -0.430 1.00 0.00 H new ATOM 0 HG SER A 23 -0.151 -1.511 -2.455 1.00 0.00 H new ATOM 387 N GLY A 24 -0.759 -2.145 2.199 1.00 0.00 N ATOM 388 CA GLY A 24 -1.364 -2.805 3.342 1.00 0.00 C ATOM 389 C GLY A 24 -2.739 -3.365 3.032 1.00 0.00 C ATOM 390 O GLY A 24 -3.525 -2.740 2.319 1.00 0.00 O ATOM 0 H GLY A 24 -1.356 -1.461 1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.714 -3.613 3.676 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.442 -2.097 4.167 1.00 0.00 H new ATOM 394 N GLU A 25 -3.030 -4.545 3.568 1.00 0.00 N ATOM 395 CA GLU A 25 -4.320 -5.194 3.349 1.00 0.00 C ATOM 396 C GLU A 25 -4.456 -5.669 1.903 1.00 0.00 C ATOM 397 O GLU A 25 -4.685 -6.852 1.652 1.00 0.00 O ATOM 398 CB GLU A 25 -5.465 -4.240 3.695 1.00 0.00 C ATOM 399 CG GLU A 25 -6.728 -4.953 4.147 1.00 0.00 C ATOM 400 CD GLU A 25 -7.972 -4.104 3.974 1.00 0.00 C ATOM 401 OE1 GLU A 25 -7.913 -2.895 4.278 1.00 0.00 O ATOM 402 OE2 GLU A 25 -9.007 -4.649 3.532 1.00 0.00 O ATOM 0 H GLU A 25 -2.389 -5.074 4.159 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.373 -6.064 4.004 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.138 -3.562 4.483 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.694 -3.628 2.823 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.842 -5.877 3.580 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.627 -5.233 5.196 1.00 0.00 H new ATOM 409 N ILE A 26 -4.314 -4.738 0.961 1.00 0.00 N ATOM 410 CA ILE A 26 -4.419 -5.054 -0.461 1.00 0.00 C ATOM 411 C ILE A 26 -3.916 -6.466 -0.746 1.00 0.00 C ATOM 412 O ILE A 26 -2.931 -6.917 -0.160 1.00 0.00 O ATOM 413 CB ILE A 26 -3.620 -4.034 -1.317 1.00 0.00 C ATOM 414 CG1 ILE A 26 -4.464 -2.790 -1.583 1.00 0.00 C ATOM 415 CG2 ILE A 26 -3.163 -4.632 -2.645 1.00 0.00 C ATOM 416 CD1 ILE A 26 -5.461 -2.970 -2.707 1.00 0.00 C ATOM 0 H ILE A 26 -4.125 -3.755 1.159 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.473 -4.994 -0.732 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.731 -3.764 -0.747 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.999 -2.521 -0.672 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.804 -1.956 -1.823 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.608 -3.883 -3.210 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.521 -5.492 -2.455 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.033 -4.949 -3.220 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.027 -2.048 -2.842 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.931 -3.209 -3.629 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.144 -3.783 -2.460 1.00 0.00 H new ATOM 428 N THR A 27 -4.585 -7.146 -1.670 1.00 0.00 N ATOM 429 CA THR A 27 -4.190 -8.488 -2.052 1.00 0.00 C ATOM 430 C THR A 27 -2.924 -8.425 -2.892 1.00 0.00 C ATOM 431 O THR A 27 -1.938 -9.096 -2.591 1.00 0.00 O ATOM 432 CB THR A 27 -5.296 -9.201 -2.852 1.00 0.00 C ATOM 433 OG1 THR A 27 -6.479 -9.380 -2.063 1.00 0.00 O ATOM 434 CG2 THR A 27 -4.825 -10.568 -3.328 1.00 0.00 C ATOM 0 H THR A 27 -5.401 -6.787 -2.165 1.00 0.00 H new ATOM 0 HA THR A 27 -4.012 -9.057 -1.139 1.00 0.00 H new ATOM 0 HB THR A 27 -5.525 -8.567 -3.709 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.164 -9.833 -2.598 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.623 -11.052 -3.891 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.951 -10.449 -3.968 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.563 -11.183 -2.467 1.00 0.00 H new ATOM 442 N LYS A 28 -2.964 -7.587 -3.933 1.00 0.00 N ATOM 443 CA LYS A 28 -1.823 -7.393 -4.828 1.00 0.00 C ATOM 444 C LYS A 28 -2.274 -7.082 -6.252 1.00 0.00 C ATOM 445 O LYS A 28 -2.417 -7.991 -7.071 1.00 0.00 O ATOM 446 CB LYS A 28 -0.927 -8.635 -4.848 1.00 0.00 C ATOM 447 CG LYS A 28 -1.695 -9.937 -5.000 1.00 0.00 C ATOM 448 CD LYS A 28 -1.257 -10.704 -6.237 1.00 0.00 C ATOM 449 CE LYS A 28 -0.642 -12.045 -5.873 1.00 0.00 C ATOM 450 NZ LYS A 28 -1.015 -13.111 -6.845 1.00 0.00 N ATOM 0 H LYS A 28 -3.782 -7.029 -4.176 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.259 -6.543 -4.443 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.214 -8.545 -5.668 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.348 -8.670 -3.925 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.543 -10.555 -4.115 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.762 -9.725 -5.061 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.115 -10.862 -6.891 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.534 -10.111 -6.797 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.443 -11.949 -5.839 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.968 -12.335 -4.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.575 -14.009 -6.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.049 -13.221 -6.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.681 -12.848 -7.794 1.00 0.00 H new ATOM 464 N SER A 29 -2.469 -5.799 -6.567 1.00 0.00 N ATOM 465 CA SER A 29 -2.865 -5.414 -7.915 1.00 0.00 C ATOM 466 C SER A 29 -4.057 -6.222 -8.391 1.00 0.00 C ATOM 467 O SER A 29 -4.761 -6.839 -7.591 1.00 0.00 O ATOM 468 CB SER A 29 -1.688 -5.599 -8.874 1.00 0.00 C ATOM 469 OG SER A 29 -1.929 -6.647 -9.798 1.00 0.00 O ATOM 0 H SER A 29 -2.360 -5.023 -5.915 1.00 0.00 H new ATOM 0 HA SER A 29 -3.157 -4.364 -7.897 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.509 -4.670 -9.415 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.784 -5.816 -8.305 1.00 0.00 H new ATOM 0 HG SER A 29 -1.159 -6.738 -10.397 1.00 0.00 H new ATOM 475 N ALA A 30 -4.287 -6.211 -9.698 1.00 0.00 N ATOM 476 CA ALA A 30 -5.405 -6.942 -10.262 1.00 0.00 C ATOM 477 C ALA A 30 -6.672 -6.605 -9.508 1.00 0.00 C ATOM 478 O ALA A 30 -7.362 -7.487 -8.996 1.00 0.00 O ATOM 479 CB ALA A 30 -5.155 -8.435 -10.216 1.00 0.00 C ATOM 0 H ALA A 30 -3.718 -5.708 -10.379 1.00 0.00 H new ATOM 0 HA ALA A 30 -5.517 -6.648 -11.306 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.008 -8.960 -10.645 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.258 -8.672 -10.789 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.018 -8.749 -9.181 1.00 0.00 H new ATOM 485 N HIS A 31 -6.964 -5.317 -9.441 1.00 0.00 N ATOM 486 CA HIS A 31 -8.146 -4.835 -8.746 1.00 0.00 C ATOM 487 C HIS A 31 -9.296 -5.818 -8.920 1.00 0.00 C ATOM 488 O HIS A 31 -9.322 -6.587 -9.881 1.00 0.00 O ATOM 489 CB HIS A 31 -8.521 -3.453 -9.263 1.00 0.00 C ATOM 490 CG HIS A 31 -7.416 -2.459 -9.127 1.00 0.00 C ATOM 491 ND1 HIS A 31 -6.113 -2.628 -8.796 1.00 0.00 N flip ATOM 492 CD2 HIS A 31 -7.583 -1.111 -9.353 1.00 0.00 C flip ATOM 493 CE1 HIS A 31 -5.524 -1.388 -8.829 1.00 0.00 C flip ATOM 494 NE2 HIS A 31 -6.433 -0.492 -9.170 1.00 0.00 N flip ATOM 0 H HIS A 31 -6.395 -4.582 -9.862 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.931 -4.756 -7.680 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.807 -3.529 -10.312 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.395 -3.093 -8.720 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.656 -3.510 -8.566 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -8.510 -0.635 -9.636 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.487 -1.179 -8.612 1.00 0.00 H new ATOM 503 N PRO A 32 -10.257 -5.820 -7.991 1.00 0.00 N ATOM 504 CA PRO A 32 -11.399 -6.731 -8.051 1.00 0.00 C ATOM 505 C PRO A 32 -12.546 -6.182 -8.888 1.00 0.00 C ATOM 506 O PRO A 32 -13.575 -6.839 -9.055 1.00 0.00 O ATOM 507 CB PRO A 32 -11.809 -6.820 -6.590 1.00 0.00 C ATOM 508 CG PRO A 32 -11.539 -5.454 -6.062 1.00 0.00 C ATOM 509 CD PRO A 32 -10.319 -4.942 -6.799 1.00 0.00 C ATOM 0 HA PRO A 32 -11.150 -7.684 -8.517 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -12.860 -7.089 -6.485 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -11.232 -7.576 -6.058 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -12.395 -4.799 -6.226 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -11.360 -5.482 -4.987 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -10.425 -3.893 -7.075 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -9.417 -5.022 -6.192 1.00 0.00 H new ATOM 517 N ALA A 33 -12.368 -4.969 -9.401 1.00 0.00 N ATOM 518 CA ALA A 33 -13.392 -4.320 -10.209 1.00 0.00 C ATOM 519 C ALA A 33 -14.341 -3.526 -9.320 1.00 0.00 C ATOM 520 O ALA A 33 -15.052 -2.637 -9.787 1.00 0.00 O ATOM 521 CB ALA A 33 -14.166 -5.332 -11.041 1.00 0.00 C ATOM 0 H ALA A 33 -11.522 -4.415 -9.271 1.00 0.00 H new ATOM 0 HA ALA A 33 -12.894 -3.635 -10.896 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -14.922 -4.815 -11.632 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -13.480 -5.856 -11.707 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -14.651 -6.051 -10.381 1.00 0.00 H new ATOM 527 N ARG A 34 -14.337 -3.853 -8.031 1.00 0.00 N ATOM 528 CA ARG A 34 -15.186 -3.171 -7.065 1.00 0.00 C ATOM 529 C ARG A 34 -14.430 -2.016 -6.418 1.00 0.00 C ATOM 530 O ARG A 34 -14.808 -0.854 -6.570 1.00 0.00 O ATOM 531 CB ARG A 34 -15.666 -4.149 -5.992 1.00 0.00 C ATOM 532 CG ARG A 34 -16.911 -3.683 -5.255 1.00 0.00 C ATOM 533 CD ARG A 34 -18.144 -3.762 -6.140 1.00 0.00 C ATOM 534 NE ARG A 34 -18.690 -5.115 -6.200 1.00 0.00 N ATOM 535 CZ ARG A 34 -19.245 -5.733 -5.162 1.00 0.00 C ATOM 536 NH1 ARG A 34 -19.326 -5.119 -3.989 1.00 0.00 N ATOM 537 NH2 ARG A 34 -19.720 -6.963 -5.295 1.00 0.00 N ATOM 0 H ARG A 34 -13.753 -4.588 -7.633 1.00 0.00 H new ATOM 0 HA ARG A 34 -16.055 -2.773 -7.590 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -15.869 -5.114 -6.457 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -14.864 -4.305 -5.270 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -17.060 -4.296 -4.366 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -16.771 -2.657 -4.915 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -18.906 -3.080 -5.762 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -17.890 -3.429 -7.146 1.00 0.00 H new ATOM 0 HE ARG A 34 -18.643 -5.614 -7.088 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -18.962 -4.172 -3.883 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -19.752 -5.594 -3.193 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -19.660 -7.438 -6.196 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -20.145 -7.435 -4.497 1.00 0.00 H new ATOM 551 N PHE A 35 -13.357 -2.342 -5.701 1.00 0.00 N ATOM 552 CA PHE A 35 -12.551 -1.324 -5.040 1.00 0.00 C ATOM 553 C PHE A 35 -11.674 -1.927 -3.940 1.00 0.00 C ATOM 554 O PHE A 35 -11.978 -1.795 -2.754 1.00 0.00 O ATOM 555 CB PHE A 35 -13.468 -0.238 -4.462 1.00 0.00 C ATOM 556 CG PHE A 35 -12.875 0.528 -3.313 1.00 0.00 C ATOM 557 CD1 PHE A 35 -11.909 1.496 -3.532 1.00 0.00 C ATOM 558 CD2 PHE A 35 -13.291 0.283 -2.014 1.00 0.00 C ATOM 559 CE1 PHE A 35 -11.368 2.204 -2.476 1.00 0.00 C ATOM 560 CE2 PHE A 35 -12.752 0.987 -0.954 1.00 0.00 C ATOM 561 CZ PHE A 35 -11.789 1.950 -1.185 1.00 0.00 C ATOM 0 H PHE A 35 -13.029 -3.298 -5.565 1.00 0.00 H new ATOM 0 HA PHE A 35 -11.885 -0.880 -5.780 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -13.726 0.463 -5.256 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -14.398 -0.702 -4.132 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -11.575 1.700 -4.539 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -14.045 -0.467 -1.828 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -10.615 2.957 -2.660 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -13.083 0.785 0.054 1.00 0.00 H new ATOM 0 HZ PHE A 35 -11.367 2.503 -0.359 1.00 0.00 H new ATOM 571 N SER A 36 -10.570 -2.572 -4.328 1.00 0.00 N ATOM 572 CA SER A 36 -9.660 -3.151 -3.345 1.00 0.00 C ATOM 573 C SER A 36 -8.251 -3.418 -3.936 1.00 0.00 C ATOM 574 O SER A 36 -7.500 -2.463 -4.113 1.00 0.00 O ATOM 575 CB SER A 36 -10.277 -4.386 -2.681 1.00 0.00 C ATOM 576 OG SER A 36 -11.238 -4.011 -1.709 1.00 0.00 O ATOM 0 H SER A 36 -10.291 -2.703 -5.300 1.00 0.00 H new ATOM 0 HA SER A 36 -9.510 -2.413 -2.557 1.00 0.00 H new ATOM 0 HB2 SER A 36 -10.746 -5.015 -3.438 1.00 0.00 H new ATOM 0 HB3 SER A 36 -9.493 -4.982 -2.213 1.00 0.00 H new ATOM 0 HG SER A 36 -11.461 -3.063 -1.818 1.00 0.00 H new ATOM 582 N PRO A 37 -7.839 -4.682 -4.251 1.00 0.00 N ATOM 583 CA PRO A 37 -6.501 -4.953 -4.791 1.00 0.00 C ATOM 584 C PRO A 37 -5.927 -3.791 -5.605 1.00 0.00 C ATOM 585 O PRO A 37 -6.668 -3.025 -6.222 1.00 0.00 O ATOM 586 CB PRO A 37 -6.737 -6.184 -5.654 1.00 0.00 C ATOM 587 CG PRO A 37 -7.821 -6.938 -4.952 1.00 0.00 C ATOM 588 CD PRO A 37 -8.600 -5.940 -4.119 1.00 0.00 C ATOM 0 HA PRO A 37 -5.759 -5.098 -4.006 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.038 -5.907 -6.665 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.832 -6.784 -5.744 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -8.475 -7.430 -5.672 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -7.398 -7.719 -4.320 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -9.621 -5.828 -4.484 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.667 -6.257 -3.078 1.00 0.00 H new ATOM 596 N ASP A 38 -4.596 -3.657 -5.583 1.00 0.00 N ATOM 597 CA ASP A 38 -3.917 -2.580 -6.299 1.00 0.00 C ATOM 598 C ASP A 38 -2.401 -2.833 -6.396 1.00 0.00 C ATOM 599 O ASP A 38 -1.838 -2.808 -7.478 1.00 0.00 O ATOM 600 CB ASP A 38 -4.240 -1.235 -5.635 1.00 0.00 C ATOM 601 CG ASP A 38 -3.119 -0.707 -4.776 1.00 0.00 C ATOM 602 OD1 ASP A 38 -2.193 -0.099 -5.340 1.00 0.00 O ATOM 603 OD2 ASP A 38 -3.167 -0.899 -3.543 1.00 0.00 O ATOM 0 H ASP A 38 -3.971 -4.283 -5.076 1.00 0.00 H new ATOM 0 HA ASP A 38 -4.285 -2.550 -7.324 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.471 -0.503 -6.408 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.135 -1.346 -5.023 1.00 0.00 H new ATOM 608 N ASP A 39 -1.736 -3.097 -5.284 1.00 0.00 N ATOM 609 CA ASP A 39 -0.303 -3.376 -5.326 1.00 0.00 C ATOM 610 C ASP A 39 0.473 -2.127 -5.625 1.00 0.00 C ATOM 611 O ASP A 39 1.471 -2.159 -6.345 1.00 0.00 O ATOM 612 CB ASP A 39 0.007 -4.395 -6.412 1.00 0.00 C ATOM 613 CG ASP A 39 0.520 -5.709 -5.858 1.00 0.00 C ATOM 614 OD1 ASP A 39 1.064 -5.706 -4.733 1.00 0.00 O ATOM 615 OD2 ASP A 39 0.377 -6.740 -6.547 1.00 0.00 O ATOM 0 H ASP A 39 -2.153 -3.125 -4.354 1.00 0.00 H new ATOM 0 HA ASP A 39 -0.016 -3.766 -4.350 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.894 -4.580 -6.997 1.00 0.00 H new ATOM 0 HB3 ASP A 39 0.750 -3.979 -7.093 1.00 0.00 H new ATOM 620 N LYS A 40 -0.020 -1.023 -5.127 1.00 0.00 N ATOM 621 CA LYS A 40 0.604 0.243 -5.400 1.00 0.00 C ATOM 622 C LYS A 40 0.313 0.569 -6.865 1.00 0.00 C ATOM 623 O LYS A 40 1.046 1.270 -7.550 1.00 0.00 O ATOM 624 CB LYS A 40 2.110 0.164 -5.071 1.00 0.00 C ATOM 625 CG LYS A 40 3.013 0.936 -6.011 1.00 0.00 C ATOM 626 CD LYS A 40 2.669 2.413 -5.999 1.00 0.00 C ATOM 627 CE LYS A 40 3.137 3.094 -4.727 1.00 0.00 C ATOM 628 NZ LYS A 40 4.480 3.718 -4.889 1.00 0.00 N ATOM 0 H LYS A 40 -0.848 -0.976 -4.533 1.00 0.00 H new ATOM 0 HA LYS A 40 0.211 1.047 -4.778 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.265 0.534 -4.057 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.413 -0.883 -5.078 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.054 0.798 -5.717 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.913 0.543 -7.023 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.127 2.899 -6.860 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.591 2.535 -6.100 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.415 3.858 -4.438 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.171 2.365 -3.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.140 3.307 -4.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 4.832 3.540 -5.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.408 4.743 -4.731 1.00 0.00 H new ATOM 642 N TYR A 41 -0.798 0.016 -7.339 1.00 0.00 N ATOM 643 CA TYR A 41 -1.230 0.213 -8.705 1.00 0.00 C ATOM 644 C TYR A 41 -2.070 1.473 -8.834 1.00 0.00 C ATOM 645 O TYR A 41 -1.615 2.469 -9.381 1.00 0.00 O ATOM 646 CB TYR A 41 -2.029 -0.994 -9.139 1.00 0.00 C ATOM 647 CG TYR A 41 -2.757 -0.821 -10.441 1.00 0.00 C ATOM 648 CD1 TYR A 41 -2.445 0.217 -11.304 1.00 0.00 C ATOM 649 CD2 TYR A 41 -3.759 -1.704 -10.800 1.00 0.00 C ATOM 650 CE1 TYR A 41 -3.119 0.372 -12.499 1.00 0.00 C ATOM 651 CE2 TYR A 41 -4.440 -1.560 -11.993 1.00 0.00 C ATOM 652 CZ TYR A 41 -4.116 -0.518 -12.841 1.00 0.00 C ATOM 653 OH TYR A 41 -4.789 -0.369 -14.032 1.00 0.00 O ATOM 0 H TYR A 41 -1.417 -0.577 -6.786 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.355 0.331 -9.345 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.357 -1.848 -9.223 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.754 -1.234 -8.361 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.664 0.914 -11.038 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -4.013 -2.518 -10.138 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -2.867 1.186 -13.163 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -5.220 -2.257 -12.261 1.00 0.00 H new ATOM 0 HH TYR A 41 -5.459 -1.079 -14.120 1.00 0.00 H new ATOM 663 N SER A 42 -3.298 1.427 -8.332 1.00 0.00 N ATOM 664 CA SER A 42 -4.181 2.582 -8.408 1.00 0.00 C ATOM 665 C SER A 42 -5.570 2.254 -7.871 1.00 0.00 C ATOM 666 O SER A 42 -5.745 1.307 -7.104 1.00 0.00 O ATOM 667 CB SER A 42 -4.285 3.078 -9.851 1.00 0.00 C ATOM 668 OG SER A 42 -5.187 4.165 -9.955 1.00 0.00 O ATOM 0 H SER A 42 -3.701 0.611 -7.872 1.00 0.00 H new ATOM 0 HA SER A 42 -3.753 3.369 -7.788 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.301 3.384 -10.205 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.617 2.264 -10.495 1.00 0.00 H new ATOM 0 HG SER A 42 -4.700 5.007 -9.834 1.00 0.00 H new ATOM 674 N ARG A 43 -6.557 3.044 -8.285 1.00 0.00 N ATOM 675 CA ARG A 43 -7.936 2.843 -7.854 1.00 0.00 C ATOM 676 C ARG A 43 -8.906 3.136 -8.994 1.00 0.00 C ATOM 677 O ARG A 43 -9.676 2.269 -9.406 1.00 0.00 O ATOM 678 CB ARG A 43 -8.256 3.744 -6.660 1.00 0.00 C ATOM 679 CG ARG A 43 -9.713 3.692 -6.230 1.00 0.00 C ATOM 680 CD ARG A 43 -10.364 5.064 -6.299 1.00 0.00 C ATOM 681 NE ARG A 43 -11.437 5.212 -5.319 1.00 0.00 N ATOM 682 CZ ARG A 43 -11.252 5.126 -4.006 1.00 0.00 C ATOM 683 NH1 ARG A 43 -10.041 4.891 -3.518 1.00 0.00 N ATOM 684 NH2 ARG A 43 -12.276 5.277 -3.178 1.00 0.00 N ATOM 0 H ARG A 43 -6.426 3.831 -8.920 1.00 0.00 H new ATOM 0 HA ARG A 43 -8.050 1.801 -7.556 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -7.627 3.454 -5.818 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -7.997 4.772 -6.912 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -10.258 2.997 -6.870 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -9.780 3.307 -5.212 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.609 5.832 -6.129 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -10.763 5.226 -7.300 1.00 0.00 H new ATOM 0 HE ARG A 43 -12.381 5.391 -5.662 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.250 4.776 -4.151 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.901 4.825 -2.510 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -13.209 5.460 -3.548 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -12.131 5.210 -2.171 1.00 0.00 H new ATOM 698 N GLN A 44 -8.860 4.365 -9.498 1.00 0.00 N ATOM 699 CA GLN A 44 -9.731 4.777 -10.592 1.00 0.00 C ATOM 700 C GLN A 44 -11.191 4.479 -10.266 1.00 0.00 C ATOM 701 O GLN A 44 -11.638 3.337 -10.361 1.00 0.00 O ATOM 702 CB GLN A 44 -9.331 4.069 -11.886 1.00 0.00 C ATOM 703 CG GLN A 44 -9.116 5.016 -13.057 1.00 0.00 C ATOM 704 CD GLN A 44 -9.224 4.318 -14.398 1.00 0.00 C ATOM 705 OE1 GLN A 44 -10.096 4.635 -15.207 1.00 0.00 O ATOM 706 NE2 GLN A 44 -8.335 3.362 -14.640 1.00 0.00 N ATOM 0 H GLN A 44 -8.228 5.093 -9.166 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.619 5.853 -10.726 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -8.415 3.504 -11.713 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.105 3.348 -12.150 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -9.851 5.819 -13.009 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.133 5.478 -12.970 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.630 3.133 -13.940 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.358 2.857 -15.526 1.00 0.00 H new ATOM 715 N ARG A 45 -11.928 5.515 -9.881 1.00 0.00 N ATOM 716 CA ARG A 45 -13.339 5.365 -9.541 1.00 0.00 C ATOM 717 C ARG A 45 -14.099 6.665 -9.783 1.00 0.00 C ATOM 718 O ARG A 45 -15.029 6.997 -9.049 1.00 0.00 O ATOM 719 CB ARG A 45 -13.488 4.939 -8.079 1.00 0.00 C ATOM 720 CG ARG A 45 -14.890 4.469 -7.723 1.00 0.00 C ATOM 721 CD ARG A 45 -15.292 3.250 -8.538 1.00 0.00 C ATOM 722 NE ARG A 45 -14.352 2.145 -8.368 1.00 0.00 N ATOM 723 CZ ARG A 45 -14.391 1.029 -9.087 1.00 0.00 C ATOM 724 NH1 ARG A 45 -15.319 0.871 -10.022 1.00 0.00 N ATOM 725 NH2 ARG A 45 -13.501 0.069 -8.873 1.00 0.00 N ATOM 0 H ARG A 45 -11.573 6.467 -9.796 1.00 0.00 H new ATOM 0 HA ARG A 45 -13.762 4.593 -10.184 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -12.780 4.137 -7.869 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -13.220 5.777 -7.436 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -14.936 4.229 -6.661 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -15.601 5.276 -7.899 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -16.289 2.927 -8.240 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -15.347 3.521 -9.592 1.00 0.00 H new ATOM 0 HE ARG A 45 -13.625 2.235 -7.658 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -16.004 1.607 -10.190 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -15.347 0.013 -10.573 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -12.786 0.187 -8.156 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -13.532 -0.788 -9.426 1.00 0.00 H new ATOM 739 N VAL A 46 -13.697 7.396 -10.817 1.00 0.00 N ATOM 740 CA VAL A 46 -14.340 8.660 -11.154 1.00 0.00 C ATOM 741 C VAL A 46 -14.152 9.686 -10.041 1.00 0.00 C ATOM 742 O VAL A 46 -14.400 9.397 -8.872 1.00 0.00 O ATOM 743 CB VAL A 46 -15.846 8.473 -11.414 1.00 0.00 C ATOM 744 CG1 VAL A 46 -16.439 9.721 -12.048 1.00 0.00 C ATOM 745 CG2 VAL A 46 -16.088 7.252 -12.291 1.00 0.00 C ATOM 0 H VAL A 46 -12.929 7.135 -11.436 1.00 0.00 H new ATOM 0 HA VAL A 46 -13.864 9.023 -12.065 1.00 0.00 H new ATOM 0 HB VAL A 46 -16.344 8.310 -10.458 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -17.504 9.569 -12.224 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -16.299 10.570 -11.379 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -15.939 9.920 -12.996 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -17.158 7.135 -12.465 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -15.578 7.383 -13.245 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -15.702 6.363 -11.792 1.00 0.00 H new ATOM 755 N THR A 47 -13.711 10.883 -10.418 1.00 0.00 N ATOM 756 CA THR A 47 -13.483 11.961 -9.460 1.00 0.00 C ATOM 757 C THR A 47 -12.070 11.891 -8.879 1.00 0.00 C ATOM 758 O THR A 47 -11.555 12.877 -8.350 1.00 0.00 O ATOM 759 CB THR A 47 -14.531 11.942 -8.318 1.00 0.00 C ATOM 760 OG1 THR A 47 -14.879 13.272 -7.912 1.00 0.00 O ATOM 761 CG2 THR A 47 -14.030 11.186 -7.093 1.00 0.00 C ATOM 0 H THR A 47 -13.503 11.132 -11.385 1.00 0.00 H new ATOM 0 HA THR A 47 -13.591 12.900 -10.003 1.00 0.00 H new ATOM 0 HB THR A 47 -15.406 11.432 -8.720 1.00 0.00 H new ATOM 0 HG1 THR A 47 -15.542 13.231 -7.192 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.797 11.199 -6.319 1.00 0.00 H new ATOM 0 HG22 THR A 47 -13.808 10.155 -7.367 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.126 11.663 -6.716 1.00 0.00 H new ATOM 769 N LEU A 48 -11.451 10.719 -8.986 1.00 0.00 N ATOM 770 CA LEU A 48 -10.098 10.516 -8.479 1.00 0.00 C ATOM 771 C LEU A 48 -10.050 10.649 -6.960 1.00 0.00 C ATOM 772 O LEU A 48 -10.028 11.758 -6.425 1.00 0.00 O ATOM 773 CB LEU A 48 -9.134 11.518 -9.117 1.00 0.00 C ATOM 774 CG LEU A 48 -7.833 11.742 -8.345 1.00 0.00 C ATOM 775 CD1 LEU A 48 -7.308 10.426 -7.792 1.00 0.00 C ATOM 776 CD2 LEU A 48 -6.792 12.401 -9.236 1.00 0.00 C ATOM 0 H LEU A 48 -11.866 9.894 -9.420 1.00 0.00 H new ATOM 0 HA LEU A 48 -9.793 9.504 -8.744 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -8.888 11.174 -10.122 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -9.645 12.475 -9.223 1.00 0.00 H new ATOM 0 HG LEU A 48 -8.039 12.408 -7.507 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.382 10.605 -7.246 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -8.048 9.993 -7.119 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.117 9.736 -8.614 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.873 12.553 -8.670 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.589 11.760 -10.094 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -7.167 13.363 -9.584 1.00 0.00 H new ATOM 788 N LYS A 49 -10.023 9.511 -6.271 1.00 0.00 N ATOM 789 CA LYS A 49 -9.968 9.499 -4.813 1.00 0.00 C ATOM 790 C LYS A 49 -9.174 8.296 -4.310 1.00 0.00 C ATOM 791 O LYS A 49 -9.711 7.197 -4.183 1.00 0.00 O ATOM 792 CB LYS A 49 -11.381 9.469 -4.225 1.00 0.00 C ATOM 793 CG LYS A 49 -12.190 10.724 -4.511 1.00 0.00 C ATOM 794 CD LYS A 49 -12.659 11.391 -3.228 1.00 0.00 C ATOM 795 CE LYS A 49 -13.274 10.383 -2.269 1.00 0.00 C ATOM 796 NZ LYS A 49 -14.612 10.821 -1.787 1.00 0.00 N ATOM 0 H LYS A 49 -10.038 8.586 -6.700 1.00 0.00 H new ATOM 0 HA LYS A 49 -9.466 10.410 -4.487 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -11.913 8.606 -4.625 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -11.313 9.330 -3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -11.585 11.425 -5.086 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.053 10.469 -5.126 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -11.817 11.887 -2.746 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -13.391 12.163 -3.465 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -13.365 9.418 -2.767 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -12.610 10.241 -1.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -14.997 10.107 -1.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -14.521 11.730 -1.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -15.254 10.932 -2.598 1.00 0.00 H new ATOM 810 N LYS A 50 -7.893 8.513 -4.025 1.00 0.00 N ATOM 811 CA LYS A 50 -7.027 7.443 -3.534 1.00 0.00 C ATOM 812 C LYS A 50 -6.695 6.454 -4.647 1.00 0.00 C ATOM 813 O LYS A 50 -7.490 6.251 -5.563 1.00 0.00 O ATOM 814 CB LYS A 50 -7.697 6.711 -2.369 1.00 0.00 C ATOM 815 CG LYS A 50 -7.068 7.015 -1.020 1.00 0.00 C ATOM 816 CD LYS A 50 -5.650 6.475 -0.934 1.00 0.00 C ATOM 817 CE LYS A 50 -5.405 5.761 0.384 1.00 0.00 C ATOM 818 NZ LYS A 50 -5.426 6.702 1.538 1.00 0.00 N ATOM 0 H LYS A 50 -7.432 9.417 -4.125 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.098 7.894 -3.186 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -8.752 6.983 -2.338 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.649 5.637 -2.549 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.059 8.093 -0.856 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.674 6.577 -0.227 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.471 5.787 -1.760 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.940 7.295 -1.042 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.165 4.993 0.528 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.442 5.253 0.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.255 6.176 2.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.684 7.420 1.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.354 7.169 1.589 1.00 0.00 H new ATOM 832 N ARG A 51 -5.513 5.843 -4.560 1.00 0.00 N ATOM 833 CA ARG A 51 -5.065 4.874 -5.559 1.00 0.00 C ATOM 834 C ARG A 51 -3.616 4.459 -5.295 1.00 0.00 C ATOM 835 O ARG A 51 -2.841 5.237 -4.741 1.00 0.00 O ATOM 836 CB ARG A 51 -5.192 5.473 -6.964 1.00 0.00 C ATOM 837 CG ARG A 51 -4.298 6.680 -7.194 1.00 0.00 C ATOM 838 CD ARG A 51 -5.070 7.981 -7.040 1.00 0.00 C ATOM 839 NE ARG A 51 -4.490 9.059 -7.835 1.00 0.00 N ATOM 840 CZ ARG A 51 -4.795 9.279 -9.110 1.00 0.00 C ATOM 841 NH1 ARG A 51 -5.671 8.500 -9.729 1.00 0.00 N ATOM 842 NH2 ARG A 51 -4.225 10.280 -9.767 1.00 0.00 N ATOM 0 H ARG A 51 -4.847 6.003 -3.805 1.00 0.00 H new ATOM 0 HA ARG A 51 -5.696 3.988 -5.490 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.950 4.706 -7.700 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -6.229 5.762 -7.134 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.470 6.661 -6.486 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -3.865 6.628 -8.193 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.106 7.826 -7.341 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -5.084 8.272 -5.990 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.813 9.678 -7.388 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -6.113 7.730 -9.227 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.903 8.671 -10.707 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -3.551 10.882 -9.294 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -4.460 10.447 -10.745 1.00 0.00 H new ATOM 856 N PHE A 52 -3.261 3.228 -5.680 1.00 0.00 N ATOM 857 CA PHE A 52 -1.905 2.711 -5.472 1.00 0.00 C ATOM 858 C PHE A 52 -1.687 2.403 -3.990 1.00 0.00 C ATOM 859 O PHE A 52 -1.583 1.245 -3.589 1.00 0.00 O ATOM 860 CB PHE A 52 -0.841 3.734 -5.924 1.00 0.00 C ATOM 861 CG PHE A 52 -0.812 4.065 -7.398 1.00 0.00 C ATOM 862 CD1 PHE A 52 -1.884 4.695 -8.008 1.00 0.00 C ATOM 863 CD2 PHE A 52 0.308 3.769 -8.167 1.00 0.00 C ATOM 864 CE1 PHE A 52 -1.845 5.020 -9.354 1.00 0.00 C ATOM 865 CE2 PHE A 52 0.356 4.093 -9.512 1.00 0.00 C ATOM 866 CZ PHE A 52 -0.723 4.719 -10.106 1.00 0.00 C ATOM 0 H PHE A 52 -3.894 2.572 -6.137 1.00 0.00 H new ATOM 0 HA PHE A 52 -1.801 1.804 -6.068 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.999 4.659 -5.369 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.140 3.355 -5.639 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.762 4.936 -7.427 1.00 0.00 H new ATOM 0 HD2 PHE A 52 1.154 3.279 -7.708 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.690 5.508 -9.816 1.00 0.00 H new ATOM 0 HE2 PHE A 52 1.234 3.857 -10.095 1.00 0.00 H new ATOM 0 HZ PHE A 52 -0.691 4.973 -11.155 1.00 0.00 H new ATOM 876 N GLY A 53 -1.615 3.454 -3.181 1.00 0.00 N ATOM 877 CA GLY A 53 -1.409 3.280 -1.756 1.00 0.00 C ATOM 878 C GLY A 53 -2.594 2.625 -1.075 1.00 0.00 C ATOM 879 O GLY A 53 -3.497 3.309 -0.591 1.00 0.00 O ATOM 0 H GLY A 53 -1.696 4.424 -3.487 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -0.519 2.673 -1.592 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.222 4.251 -1.298 1.00 0.00 H new ATOM 883 N LEU A 54 -2.594 1.296 -1.040 1.00 0.00 N ATOM 884 CA LEU A 54 -3.680 0.551 -0.414 1.00 0.00 C ATOM 885 C LEU A 54 -5.029 1.168 -0.761 1.00 0.00 C ATOM 886 O LEU A 54 -5.461 2.130 -0.125 1.00 0.00 O ATOM 887 CB LEU A 54 -3.501 0.523 1.104 1.00 0.00 C ATOM 888 CG LEU A 54 -2.345 1.370 1.636 1.00 0.00 C ATOM 889 CD1 LEU A 54 -2.365 1.405 3.156 1.00 0.00 C ATOM 890 CD2 LEU A 54 -1.013 0.832 1.132 1.00 0.00 C ATOM 0 H LEU A 54 -1.856 0.714 -1.437 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.653 -0.470 -0.796 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -4.426 0.864 1.570 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.349 -0.510 1.417 1.00 0.00 H new ATOM 0 HG LEU A 54 -2.467 2.388 1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -1.535 2.012 3.517 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -3.306 1.836 3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -2.268 0.391 3.545 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.202 1.447 1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -0.884 -0.196 1.471 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.999 0.859 0.042 1.00 0.00 H new ATOM 902 N VAL A 55 -5.689 0.619 -1.774 1.00 0.00 N ATOM 903 CA VAL A 55 -6.985 1.133 -2.195 1.00 0.00 C ATOM 904 C VAL A 55 -8.092 0.806 -1.201 1.00 0.00 C ATOM 905 O VAL A 55 -8.831 1.703 -0.803 1.00 0.00 O ATOM 906 CB VAL A 55 -7.408 0.611 -3.571 1.00 0.00 C ATOM 907 CG1 VAL A 55 -8.810 1.105 -3.885 1.00 0.00 C ATOM 908 CG2 VAL A 55 -6.420 1.046 -4.642 1.00 0.00 C ATOM 0 H VAL A 55 -5.350 -0.176 -2.315 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.851 2.213 -2.246 1.00 0.00 H new ATOM 0 HB VAL A 55 -7.412 -0.479 -3.557 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -9.115 0.736 -4.864 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -9.503 0.739 -3.127 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -8.819 2.195 -3.889 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.742 0.663 -5.611 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.378 2.135 -4.678 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.431 0.652 -4.406 1.00 0.00 H new ATOM 918 N PRO A 56 -8.243 -0.477 -0.796 1.00 0.00 N ATOM 919 CA PRO A 56 -9.281 -0.905 0.159 1.00 0.00 C ATOM 920 C PRO A 56 -9.183 -0.149 1.474 1.00 0.00 C ATOM 921 O PRO A 56 -8.988 -0.738 2.536 1.00 0.00 O ATOM 922 CB PRO A 56 -8.973 -2.392 0.385 1.00 0.00 C ATOM 923 CG PRO A 56 -7.560 -2.540 -0.053 1.00 0.00 C ATOM 924 CD PRO A 56 -7.432 -1.621 -1.226 1.00 0.00 C ATOM 0 HA PRO A 56 -10.286 -0.718 -0.219 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -9.097 -2.670 1.432 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -9.639 -3.030 -0.196 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -6.867 -2.266 0.743 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -7.336 -3.570 -0.330 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -6.396 -1.340 -1.415 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -7.813 -2.071 -2.143 1.00 0.00 H new ATOM 932 N GLY A 57 -9.300 1.161 1.380 1.00 0.00 N ATOM 933 CA GLY A 57 -9.206 2.006 2.538 1.00 0.00 C ATOM 934 C GLY A 57 -10.472 2.003 3.371 1.00 0.00 C ATOM 935 O GLY A 57 -11.318 2.887 3.229 1.00 0.00 O ATOM 0 H GLY A 57 -9.461 1.659 0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -8.370 1.677 3.155 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.987 3.026 2.221 1.00 0.00 H new ATOM 939 N GLN A 58 -10.604 1.008 4.241 1.00 0.00 N ATOM 940 CA GLN A 58 -11.778 0.894 5.099 1.00 0.00 C ATOM 941 C GLN A 58 -13.041 1.303 4.346 1.00 0.00 C ATOM 942 O GLN A 58 -13.957 1.859 4.989 1.00 0.00 O ATOM 943 CB GLN A 58 -11.610 1.763 6.346 1.00 0.00 C ATOM 944 CG GLN A 58 -10.503 1.288 7.273 1.00 0.00 C ATOM 945 CD GLN A 58 -10.676 1.790 8.692 1.00 0.00 C ATOM 946 OE1 GLN A 58 -11.297 2.828 8.925 1.00 0.00 O ATOM 947 NE2 GLN A 58 -10.126 1.054 9.651 1.00 0.00 N ATOM 948 OXT GLN A 58 -13.102 1.065 3.122 1.00 0.00 O ATOM 0 H GLN A 58 -9.913 0.269 4.371 1.00 0.00 H new ATOM 0 HA GLN A 58 -11.877 -0.148 5.402 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.401 2.788 6.039 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -12.551 1.781 6.896 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -10.480 0.198 7.277 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -9.541 1.625 6.887 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -9.620 0.201 9.413 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -10.209 1.342 10.626 1.00 0.00 H new