USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 521 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 56 HIS :FLIP no HD1:sc= -2.21! C(o=-5!,f=-4.2!) USER MOD Set 1.2: A 60 HIS :FLIP+bothHN:sc= -1.94! C(o=-11!,f=-4.2!) USER MOD Set 2.1: A 8 LYS NZ :NH3+ -126:sc= 0.898 (180deg=0) USER MOD Set 2.2: A 23 GLN : amide:sc= 1.9 K(o=2.8,f=-1.2) USER MOD Single : A 1 GLY N :NH3+ 136:sc= 0.00878 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.0538 X(o=-0.054,f=0) USER MOD Single : A 4 MET CE :methyl 172:sc= -0.25 (180deg=-0.355) USER MOD Single : A 7 HIS : no HD1:sc= -0.0346 X(o=-0.035,f=-0.035) USER MOD Single : A 9 LYS NZ :NH3+ -156:sc= 1.09 (180deg=-0.219) USER MOD Single : A 16 MET CE :methyl -161:sc= -0.12 (180deg=-0.655) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -169:sc= 1.28 (180deg=1.1) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS :FLIP no HE2:sc= -1.39 F(o=-4.3!,f=-1.4) USER MOD Single : A 35 LYS NZ :NH3+ -143:sc= 1.24 (180deg=0.31) USER MOD Single : A 39 MET CE :methyl -176:sc= -1.36 (180deg=-1.42) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.788 K(o=-0.79,f=-5.3!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.24 F(o=-0.82,f=-0.24) USER MOD Single : A 59 THR OG1 : rot -10:sc= 1.22 USER MOD Single : A 63 GLN :FLIP amide:sc= -0.0663 F(o=-0.77,f=-0.066) USER MOD Single : A 64 ASN :FLIP amide:sc= -0.0202 F(o=-0.62!,f=-0.02) USER MOD Single : A 67 ASN : amide:sc= -0.0964 X(o=-0.096,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 34.733 -0.635 -4.726 1.00 0.00 N ATOM 2 CA GLY A 1 33.363 -0.494 -5.166 1.00 0.00 C ATOM 3 C GLY A 1 32.662 0.506 -4.313 1.00 0.00 C ATOM 4 O GLY A 1 32.729 0.399 -3.094 1.00 0.00 O ATOM 0 H1 GLY A 1 34.987 -1.643 -4.699 1.00 0.00 H new ATOM 0 H2 GLY A 1 35.363 -0.137 -5.387 1.00 0.00 H new ATOM 0 H3 GLY A 1 34.836 -0.227 -3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 1 33.337 -0.179 -6.209 1.00 0.00 H new ATOM 0 HA3 GLY A 1 32.852 -1.455 -5.110 1.00 0.00 H new ATOM 10 N PRO A 2 32.022 1.527 -4.891 1.00 0.00 N ATOM 11 CA PRO A 2 31.280 2.505 -4.112 1.00 0.00 C ATOM 12 C PRO A 2 30.071 1.842 -3.466 1.00 0.00 C ATOM 13 O PRO A 2 29.227 1.270 -4.164 1.00 0.00 O ATOM 14 CB PRO A 2 30.827 3.544 -5.150 1.00 0.00 C ATOM 15 CG PRO A 2 31.641 3.272 -6.367 1.00 0.00 C ATOM 16 CD PRO A 2 31.959 1.812 -6.330 1.00 0.00 C ATOM 0 HA PRO A 2 31.870 2.946 -3.309 1.00 0.00 H new ATOM 0 HB2 PRO A 2 29.762 3.449 -5.361 1.00 0.00 H new ATOM 0 HB3 PRO A 2 30.991 4.559 -4.787 1.00 0.00 H new ATOM 0 HG2 PRO A 2 31.089 3.529 -7.271 1.00 0.00 H new ATOM 0 HG3 PRO A 2 32.552 3.870 -6.369 1.00 0.00 H new ATOM 0 HD2 PRO A 2 31.191 1.218 -6.826 1.00 0.00 H new ATOM 0 HD3 PRO A 2 32.903 1.591 -6.827 1.00 0.00 H new ATOM 24 N HIS A 3 29.992 1.886 -2.153 1.00 0.00 N ATOM 25 CA HIS A 3 28.905 1.223 -1.472 1.00 0.00 C ATOM 26 C HIS A 3 27.631 2.055 -1.550 1.00 0.00 C ATOM 27 O HIS A 3 27.604 3.229 -1.154 1.00 0.00 O ATOM 28 CB HIS A 3 29.256 0.814 -0.001 1.00 0.00 C ATOM 29 CG HIS A 3 29.442 1.940 0.999 1.00 0.00 C ATOM 30 ND1 HIS A 3 28.765 2.017 2.201 1.00 0.00 N ATOM 31 CD2 HIS A 3 30.262 3.016 0.973 1.00 0.00 C ATOM 32 CE1 HIS A 3 29.182 3.106 2.846 1.00 0.00 C ATOM 33 NE2 HIS A 3 30.093 3.753 2.144 1.00 0.00 N ATOM 0 H HIS A 3 30.656 2.366 -1.546 1.00 0.00 H new ATOM 0 HA HIS A 3 28.728 0.284 -1.997 1.00 0.00 H new ATOM 0 HB2 HIS A 3 28.465 0.161 0.367 1.00 0.00 H new ATOM 0 HB3 HIS A 3 30.173 0.224 -0.022 1.00 0.00 H new ATOM 0 HD2 HIS A 3 30.941 3.265 0.171 1.00 0.00 H new ATOM 0 HE1 HIS A 3 28.822 3.418 3.815 1.00 0.00 H new ATOM 0 HE2 HIS A 3 30.574 4.614 2.404 1.00 0.00 H new ATOM 41 N MET A 4 26.616 1.474 -2.116 1.00 0.00 N ATOM 42 CA MET A 4 25.332 2.103 -2.219 1.00 0.00 C ATOM 43 C MET A 4 24.350 1.304 -1.405 1.00 0.00 C ATOM 44 O MET A 4 23.690 0.402 -1.901 1.00 0.00 O ATOM 45 CB MET A 4 24.885 2.217 -3.682 1.00 0.00 C ATOM 46 CG MET A 4 23.568 2.948 -3.850 1.00 0.00 C ATOM 47 SD MET A 4 23.600 4.567 -3.066 1.00 0.00 S ATOM 48 CE MET A 4 21.977 5.163 -3.486 1.00 0.00 C ATOM 0 H MET A 4 26.656 0.540 -2.524 1.00 0.00 H new ATOM 0 HA MET A 4 25.387 3.120 -1.832 1.00 0.00 H new ATOM 0 HB2 MET A 4 25.656 2.736 -4.251 1.00 0.00 H new ATOM 0 HB3 MET A 4 24.795 1.217 -4.106 1.00 0.00 H new ATOM 0 HG2 MET A 4 23.348 3.062 -4.911 1.00 0.00 H new ATOM 0 HG3 MET A 4 22.763 2.351 -3.420 1.00 0.00 H new ATOM 0 HE1 MET A 4 21.784 6.096 -2.956 1.00 0.00 H new ATOM 0 HE2 MET A 4 21.920 5.338 -4.560 1.00 0.00 H new ATOM 0 HE3 MET A 4 21.232 4.421 -3.199 1.00 0.00 H new ATOM 58 N ASP A 5 24.283 1.621 -0.133 1.00 0.00 N ATOM 59 CA ASP A 5 23.469 0.864 0.828 1.00 0.00 C ATOM 60 C ASP A 5 22.023 1.324 0.796 1.00 0.00 C ATOM 61 O ASP A 5 21.140 0.715 1.358 1.00 0.00 O ATOM 62 CB ASP A 5 24.062 1.034 2.229 1.00 0.00 C ATOM 63 CG ASP A 5 23.358 0.241 3.311 1.00 0.00 C ATOM 64 OD1 ASP A 5 23.695 -0.944 3.499 1.00 0.00 O ATOM 65 OD2 ASP A 5 22.504 0.810 4.020 1.00 0.00 O1- ATOM 0 H ASP A 5 24.785 2.408 0.278 1.00 0.00 H new ATOM 0 HA ASP A 5 23.482 -0.191 0.555 1.00 0.00 H new ATOM 0 HB2 ASP A 5 25.111 0.738 2.204 1.00 0.00 H new ATOM 0 HB3 ASP A 5 24.035 2.091 2.495 1.00 0.00 H new ATOM 70 N VAL A 6 21.786 2.309 -0.001 1.00 0.00 N ATOM 71 CA VAL A 6 20.544 3.010 -0.037 1.00 0.00 C ATOM 72 C VAL A 6 19.910 2.660 -1.341 1.00 0.00 C ATOM 73 O VAL A 6 19.156 3.419 -1.929 1.00 0.00 O ATOM 74 CB VAL A 6 20.809 4.546 0.063 1.00 0.00 C ATOM 75 CG1 VAL A 6 19.540 5.335 0.353 1.00 0.00 C ATOM 76 CG2 VAL A 6 21.880 4.847 1.104 1.00 0.00 C ATOM 0 H VAL A 6 22.472 2.662 -0.668 1.00 0.00 H new ATOM 0 HA VAL A 6 19.893 2.738 0.794 1.00 0.00 H new ATOM 0 HB VAL A 6 21.171 4.869 -0.913 1.00 0.00 H new ATOM 0 HG11 VAL A 6 19.778 6.397 0.413 1.00 0.00 H new ATOM 0 HG12 VAL A 6 18.818 5.169 -0.446 1.00 0.00 H new ATOM 0 HG13 VAL A 6 19.115 5.004 1.301 1.00 0.00 H new ATOM 0 HG21 VAL A 6 22.046 5.923 1.154 1.00 0.00 H new ATOM 0 HG22 VAL A 6 21.553 4.484 2.078 1.00 0.00 H new ATOM 0 HG23 VAL A 6 22.809 4.349 0.825 1.00 0.00 H new ATOM 86 N HIS A 7 20.188 1.463 -1.780 1.00 0.00 N ATOM 87 CA HIS A 7 19.678 1.038 -3.039 1.00 0.00 C ATOM 88 C HIS A 7 18.245 0.511 -2.889 1.00 0.00 C ATOM 89 O HIS A 7 17.520 0.268 -3.859 1.00 0.00 O ATOM 90 CB HIS A 7 20.631 0.055 -3.754 1.00 0.00 C ATOM 91 CG HIS A 7 20.174 -0.413 -5.116 1.00 0.00 C ATOM 92 ND1 HIS A 7 20.161 0.379 -6.246 1.00 0.00 N ATOM 93 CD2 HIS A 7 19.694 -1.621 -5.505 1.00 0.00 C ATOM 94 CE1 HIS A 7 19.691 -0.350 -7.258 1.00 0.00 C ATOM 95 NE2 HIS A 7 19.387 -1.579 -6.861 1.00 0.00 N ATOM 0 H HIS A 7 20.759 0.777 -1.286 1.00 0.00 H new ATOM 0 HA HIS A 7 19.626 1.904 -3.699 1.00 0.00 H new ATOM 0 HB2 HIS A 7 21.605 0.532 -3.860 1.00 0.00 H new ATOM 0 HB3 HIS A 7 20.771 -0.818 -3.116 1.00 0.00 H new ATOM 0 HD2 HIS A 7 19.570 -2.480 -4.863 1.00 0.00 H new ATOM 0 HE1 HIS A 7 19.573 0.012 -8.269 1.00 0.00 H new ATOM 0 HE2 HIS A 7 19.008 -2.335 -7.431 1.00 0.00 H new ATOM 103 N LYS A 8 17.851 0.362 -1.678 1.00 0.00 N ATOM 104 CA LYS A 8 16.518 -0.099 -1.372 1.00 0.00 C ATOM 105 C LYS A 8 15.814 0.875 -0.450 1.00 0.00 C ATOM 106 O LYS A 8 16.074 0.913 0.736 1.00 0.00 O ATOM 107 CB LYS A 8 16.511 -1.527 -0.780 1.00 0.00 C ATOM 108 CG LYS A 8 16.915 -2.642 -1.757 1.00 0.00 C ATOM 109 CD LYS A 8 15.926 -2.767 -2.922 1.00 0.00 C ATOM 110 CE LYS A 8 16.310 -3.905 -3.861 1.00 0.00 C ATOM 111 NZ LYS A 8 15.372 -4.046 -5.003 1.00 0.00 N1+ ATOM 0 H LYS A 8 18.431 0.552 -0.861 1.00 0.00 H new ATOM 0 HA LYS A 8 15.970 -0.146 -2.313 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.187 -1.552 0.075 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.511 -1.742 -0.402 1.00 0.00 H new ATOM 0 HG2 LYS A 8 17.912 -2.439 -2.147 1.00 0.00 H new ATOM 0 HG3 LYS A 8 16.969 -3.591 -1.223 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.923 -2.938 -2.532 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.896 -1.830 -3.478 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.317 -3.732 -4.242 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.337 -4.840 -3.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.019 -5.023 -5.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.572 -3.394 -4.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 15.867 -3.820 -5.889 1.00 0.00 H new ATOM 125 N LYS A 9 14.992 1.714 -1.012 1.00 0.00 N ATOM 126 CA LYS A 9 14.196 2.625 -0.229 1.00 0.00 C ATOM 127 C LYS A 9 12.764 2.303 -0.482 1.00 0.00 C ATOM 128 O LYS A 9 12.400 1.943 -1.608 1.00 0.00 O ATOM 129 CB LYS A 9 14.443 4.082 -0.639 1.00 0.00 C ATOM 130 CG LYS A 9 15.908 4.488 -0.680 1.00 0.00 C ATOM 131 CD LYS A 9 16.099 5.919 -1.184 1.00 0.00 C ATOM 132 CE LYS A 9 15.949 7.003 -0.096 1.00 0.00 C ATOM 133 NZ LYS A 9 14.612 7.074 0.547 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.852 1.789 -2.020 1.00 0.00 H new ATOM 0 HA LYS A 9 14.462 2.516 0.822 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.006 4.248 -1.624 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.918 4.736 0.057 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.336 4.396 0.318 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.455 3.801 -1.326 1.00 0.00 H new ATOM 0 HD2 LYS A 9 17.089 6.005 -1.631 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.374 6.113 -1.975 1.00 0.00 H new ATOM 0 HE2 LYS A 9 16.697 6.825 0.677 1.00 0.00 H new ATOM 0 HE3 LYS A 9 16.173 7.973 -0.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.464 8.027 0.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.876 6.870 -0.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.559 6.375 1.315 1.00 0.00 H new ATOM 147 N CYS A 10 11.981 2.362 0.553 1.00 0.00 N ATOM 148 CA CYS A 10 10.563 2.215 0.456 1.00 0.00 C ATOM 149 C CYS A 10 10.034 3.387 -0.324 1.00 0.00 C ATOM 150 O CYS A 10 10.125 4.512 0.138 1.00 0.00 O ATOM 151 CB CYS A 10 9.970 2.229 1.854 1.00 0.00 C ATOM 152 SG CYS A 10 8.141 2.187 1.985 1.00 0.00 S ATOM 0 H CYS A 10 12.317 2.516 1.504 1.00 0.00 H new ATOM 0 HA CYS A 10 10.300 1.279 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.368 1.373 2.399 1.00 0.00 H new ATOM 0 HB3 CYS A 10 10.325 3.125 2.363 1.00 0.00 H new ATOM 157 N PRO A 11 9.466 3.155 -1.505 1.00 0.00 N ATOM 158 CA PRO A 11 8.947 4.238 -2.346 1.00 0.00 C ATOM 159 C PRO A 11 7.732 4.935 -1.711 1.00 0.00 C ATOM 160 O PRO A 11 7.210 5.919 -2.232 1.00 0.00 O ATOM 161 CB PRO A 11 8.543 3.535 -3.650 1.00 0.00 C ATOM 162 CG PRO A 11 8.447 2.074 -3.320 1.00 0.00 C ATOM 163 CD PRO A 11 9.317 1.827 -2.135 1.00 0.00 C ATOM 0 HA PRO A 11 9.687 5.025 -2.491 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.590 3.915 -4.019 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.281 3.711 -4.433 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.415 1.796 -3.103 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.769 1.467 -4.166 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.862 1.111 -1.450 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.283 1.416 -2.430 1.00 0.00 H new ATOM 171 N LEU A 12 7.276 4.405 -0.589 1.00 0.00 N ATOM 172 CA LEU A 12 6.130 4.955 0.081 1.00 0.00 C ATOM 173 C LEU A 12 6.526 5.865 1.251 1.00 0.00 C ATOM 174 O LEU A 12 6.116 7.015 1.302 1.00 0.00 O ATOM 175 CB LEU A 12 5.199 3.857 0.578 1.00 0.00 C ATOM 176 CG LEU A 12 4.774 2.739 -0.418 1.00 0.00 C ATOM 177 CD1 LEU A 12 4.614 3.211 -1.865 1.00 0.00 C ATOM 178 CD2 LEU A 12 5.674 1.547 -0.316 1.00 0.00 C ATOM 0 H LEU A 12 7.689 3.593 -0.129 1.00 0.00 H new ATOM 0 HA LEU A 12 5.603 5.560 -0.657 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.678 3.377 1.431 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.292 4.334 0.949 1.00 0.00 H new ATOM 0 HG LEU A 12 3.773 2.439 -0.109 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.317 2.370 -2.491 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.850 3.987 -1.912 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.562 3.613 -2.223 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.350 0.785 -1.025 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.698 1.843 -0.545 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.631 1.144 0.696 1.00 0.00 H new ATOM 190 N CYS A 13 7.336 5.364 2.188 1.00 0.00 N ATOM 191 CA CYS A 13 7.664 6.185 3.368 1.00 0.00 C ATOM 192 C CYS A 13 9.092 6.662 3.343 1.00 0.00 C ATOM 193 O CYS A 13 9.519 7.411 4.219 1.00 0.00 O ATOM 194 CB CYS A 13 7.415 5.429 4.655 1.00 0.00 C ATOM 195 SG CYS A 13 8.564 4.067 5.001 1.00 0.00 S ATOM 0 H CYS A 13 7.762 4.438 2.163 1.00 0.00 H new ATOM 0 HA CYS A 13 7.005 7.053 3.329 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.457 6.135 5.484 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.402 5.028 4.629 1.00 0.00 H new ATOM 200 N GLU A 14 9.819 6.180 2.366 1.00 0.00 N ATOM 201 CA GLU A 14 11.228 6.504 2.135 1.00 0.00 C ATOM 202 C GLU A 14 12.201 5.769 3.049 1.00 0.00 C ATOM 203 O GLU A 14 13.413 5.994 2.952 1.00 0.00 O ATOM 204 CB GLU A 14 11.481 8.018 2.099 1.00 0.00 C ATOM 205 CG GLU A 14 10.909 8.683 0.866 1.00 0.00 C ATOM 206 CD GLU A 14 11.738 8.425 -0.366 1.00 0.00 C ATOM 207 OE1 GLU A 14 12.235 7.305 -0.556 1.00 0.00 O1- ATOM 208 OE2 GLU A 14 11.963 9.369 -1.137 1.00 0.00 O ATOM 0 H GLU A 14 9.444 5.527 1.678 1.00 0.00 H new ATOM 0 HA GLU A 14 11.444 6.120 1.138 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.045 8.475 2.987 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.554 8.203 2.140 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.894 8.321 0.700 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.840 9.758 1.035 1.00 0.00 H new ATOM 215 N LEU A 15 11.684 4.860 3.902 1.00 0.00 N ATOM 216 CA LEU A 15 12.534 4.051 4.802 1.00 0.00 C ATOM 217 C LEU A 15 13.581 3.326 3.995 1.00 0.00 C ATOM 218 O LEU A 15 13.294 2.783 2.918 1.00 0.00 O ATOM 219 CB LEU A 15 11.714 3.033 5.612 1.00 0.00 C ATOM 220 CG LEU A 15 12.488 2.257 6.696 1.00 0.00 C ATOM 221 CD1 LEU A 15 12.947 3.184 7.775 1.00 0.00 C ATOM 222 CD2 LEU A 15 11.637 1.189 7.314 1.00 0.00 C ATOM 0 H LEU A 15 10.686 4.668 3.987 1.00 0.00 H new ATOM 0 HA LEU A 15 13.007 4.733 5.508 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.887 3.559 6.089 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.277 2.314 4.919 1.00 0.00 H new ATOM 0 HG LEU A 15 13.347 1.794 6.211 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.492 2.620 8.532 1.00 0.00 H new ATOM 0 HD12 LEU A 15 13.602 3.944 7.348 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.083 3.665 8.233 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.212 0.660 8.074 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.759 1.644 7.774 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.320 0.485 6.544 1.00 0.00 H new ATOM 234 N MET A 16 14.772 3.338 4.491 1.00 0.00 N ATOM 235 CA MET A 16 15.890 2.807 3.787 1.00 0.00 C ATOM 236 C MET A 16 16.231 1.431 4.288 1.00 0.00 C ATOM 237 O MET A 16 16.326 1.201 5.497 1.00 0.00 O ATOM 238 CB MET A 16 17.076 3.742 3.944 1.00 0.00 C ATOM 239 CG MET A 16 16.848 5.121 3.351 1.00 0.00 C ATOM 240 SD MET A 16 18.269 6.213 3.526 1.00 0.00 S ATOM 241 CE MET A 16 18.440 6.274 5.309 1.00 0.00 C ATOM 0 H MET A 16 14.999 3.722 5.408 1.00 0.00 H new ATOM 0 HA MET A 16 15.637 2.724 2.730 1.00 0.00 H new ATOM 0 HB2 MET A 16 17.308 3.846 5.004 1.00 0.00 H new ATOM 0 HB3 MET A 16 17.948 3.292 3.470 1.00 0.00 H new ATOM 0 HG2 MET A 16 16.605 5.019 2.293 1.00 0.00 H new ATOM 0 HG3 MET A 16 15.985 5.579 3.834 1.00 0.00 H new ATOM 0 HE1 MET A 16 19.033 7.145 5.588 1.00 0.00 H new ATOM 0 HE2 MET A 16 17.453 6.345 5.767 1.00 0.00 H new ATOM 0 HE3 MET A 16 18.938 5.369 5.658 1.00 0.00 H new ATOM 251 N PHE A 17 16.407 0.532 3.377 1.00 0.00 N ATOM 252 CA PHE A 17 16.755 -0.820 3.677 1.00 0.00 C ATOM 253 C PHE A 17 18.073 -1.158 3.012 1.00 0.00 C ATOM 254 O PHE A 17 18.407 -0.579 1.966 1.00 0.00 O ATOM 255 CB PHE A 17 15.671 -1.786 3.187 1.00 0.00 C ATOM 256 CG PHE A 17 14.364 -1.663 3.904 1.00 0.00 C ATOM 257 CD1 PHE A 17 14.158 -2.329 5.098 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.338 -0.902 3.381 1.00 0.00 C ATOM 259 CE1 PHE A 17 12.953 -2.242 5.752 1.00 0.00 C ATOM 260 CE2 PHE A 17 12.131 -0.810 4.033 1.00 0.00 C ATOM 261 CZ PHE A 17 11.940 -1.483 5.219 1.00 0.00 C ATOM 0 H PHE A 17 16.311 0.720 2.379 1.00 0.00 H new ATOM 0 HA PHE A 17 16.845 -0.924 4.758 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.505 -1.617 2.123 1.00 0.00 H new ATOM 0 HB3 PHE A 17 16.036 -2.807 3.295 1.00 0.00 H new ATOM 0 HD1 PHE A 17 14.953 -2.924 5.521 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.485 -0.374 2.451 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.803 -2.769 6.683 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.335 -0.211 3.616 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.992 -1.414 5.731 1.00 0.00 H new ATOM 271 N PRO A 18 18.864 -2.042 3.624 1.00 0.00 N ATOM 272 CA PRO A 18 20.123 -2.501 3.043 1.00 0.00 C ATOM 273 C PRO A 18 19.898 -3.237 1.697 1.00 0.00 C ATOM 274 O PRO A 18 18.849 -3.855 1.485 1.00 0.00 O ATOM 275 CB PRO A 18 20.656 -3.496 4.084 1.00 0.00 C ATOM 276 CG PRO A 18 19.960 -3.150 5.348 1.00 0.00 C ATOM 277 CD PRO A 18 18.617 -2.641 4.949 1.00 0.00 C ATOM 0 HA PRO A 18 20.799 -1.673 2.830 1.00 0.00 H new ATOM 0 HB2 PRO A 18 20.447 -4.524 3.789 1.00 0.00 H new ATOM 0 HB3 PRO A 18 21.737 -3.409 4.194 1.00 0.00 H new ATOM 0 HG2 PRO A 18 19.871 -4.022 5.996 1.00 0.00 H new ATOM 0 HG3 PRO A 18 20.514 -2.395 5.905 1.00 0.00 H new ATOM 0 HD2 PRO A 18 17.881 -3.444 4.897 1.00 0.00 H new ATOM 0 HD3 PRO A 18 18.238 -1.906 5.659 1.00 0.00 H new ATOM 285 N PRO A 19 20.889 -3.220 0.785 1.00 0.00 N ATOM 286 CA PRO A 19 20.779 -3.889 -0.522 1.00 0.00 C ATOM 287 C PRO A 19 20.816 -5.391 -0.393 1.00 0.00 C ATOM 288 O PRO A 19 20.465 -6.125 -1.326 1.00 0.00 O ATOM 289 CB PRO A 19 21.999 -3.400 -1.304 1.00 0.00 C ATOM 290 CG PRO A 19 22.594 -2.302 -0.491 1.00 0.00 C ATOM 291 CD PRO A 19 22.178 -2.539 0.929 1.00 0.00 C ATOM 0 HA PRO A 19 19.833 -3.655 -1.009 1.00 0.00 H new ATOM 0 HB2 PRO A 19 22.716 -4.207 -1.454 1.00 0.00 H new ATOM 0 HB3 PRO A 19 21.711 -3.042 -2.292 1.00 0.00 H new ATOM 0 HG2 PRO A 19 23.680 -2.300 -0.580 1.00 0.00 H new ATOM 0 HG3 PRO A 19 22.244 -1.330 -0.839 1.00 0.00 H new ATOM 0 HD2 PRO A 19 22.902 -3.154 1.464 1.00 0.00 H new ATOM 0 HD3 PRO A 19 22.082 -1.605 1.483 1.00 0.00 H new ATOM 299 N ASN A 20 21.226 -5.853 0.748 1.00 0.00 N ATOM 300 CA ASN A 20 21.276 -7.266 0.983 1.00 0.00 C ATOM 301 C ASN A 20 20.189 -7.703 1.945 1.00 0.00 C ATOM 302 O ASN A 20 20.225 -8.810 2.475 1.00 0.00 O ATOM 303 CB ASN A 20 22.658 -7.727 1.458 1.00 0.00 C ATOM 304 CG ASN A 20 23.709 -7.670 0.368 1.00 0.00 C ATOM 305 OD1 ASN A 20 24.379 -6.647 0.179 1.00 0.00 O ATOM 306 ND2 ASN A 20 23.886 -8.762 -0.336 1.00 0.00 N ATOM 0 H ASN A 20 21.531 -5.275 1.531 1.00 0.00 H new ATOM 0 HA ASN A 20 21.092 -7.753 0.025 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.975 -7.103 2.294 1.00 0.00 H new ATOM 0 HB3 ASN A 20 22.585 -8.748 1.832 1.00 0.00 H new ATOM 0 HD21 ASN A 20 24.596 -8.787 -1.068 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.314 -9.586 -0.151 1.00 0.00 H new ATOM 313 N TYR A 21 19.206 -6.848 2.141 1.00 0.00 N ATOM 314 CA TYR A 21 18.107 -7.143 2.964 1.00 0.00 C ATOM 315 C TYR A 21 17.136 -7.972 2.170 1.00 0.00 C ATOM 316 O TYR A 21 17.122 -7.929 0.928 1.00 0.00 O ATOM 317 CB TYR A 21 17.488 -5.830 3.466 1.00 0.00 C ATOM 318 CG TYR A 21 16.139 -5.917 4.130 1.00 0.00 C ATOM 319 CD1 TYR A 21 16.011 -6.304 5.446 1.00 0.00 C ATOM 320 CD2 TYR A 21 15.000 -5.590 3.429 1.00 0.00 C ATOM 321 CE1 TYR A 21 14.767 -6.371 6.055 1.00 0.00 C ATOM 322 CE2 TYR A 21 13.756 -5.651 4.018 1.00 0.00 C ATOM 323 CZ TYR A 21 13.642 -6.040 5.331 1.00 0.00 C ATOM 324 OH TYR A 21 12.395 -6.100 5.918 1.00 0.00 O ATOM 0 H TYR A 21 19.171 -5.922 1.716 1.00 0.00 H new ATOM 0 HA TYR A 21 18.404 -7.716 3.842 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.184 -5.376 4.172 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.405 -5.150 2.619 1.00 0.00 H new ATOM 0 HD1 TYR A 21 16.894 -6.559 6.013 1.00 0.00 H new ATOM 0 HD2 TYR A 21 15.083 -5.280 2.398 1.00 0.00 H new ATOM 0 HE1 TYR A 21 14.681 -6.679 7.086 1.00 0.00 H new ATOM 0 HE2 TYR A 21 12.874 -5.394 3.450 1.00 0.00 H new ATOM 0 HH TYR A 21 11.713 -5.833 5.266 1.00 0.00 H new ATOM 334 N ASP A 22 16.401 -8.744 2.874 1.00 0.00 N ATOM 335 CA ASP A 22 15.395 -9.630 2.319 1.00 0.00 C ATOM 336 C ASP A 22 14.345 -8.843 1.612 1.00 0.00 C ATOM 337 O ASP A 22 13.475 -8.237 2.229 1.00 0.00 O ATOM 338 CB ASP A 22 14.748 -10.484 3.405 1.00 0.00 C ATOM 339 CG ASP A 22 15.684 -11.475 4.045 1.00 0.00 C ATOM 340 OD1 ASP A 22 16.495 -11.076 4.904 1.00 0.00 O ATOM 341 OD2 ASP A 22 15.604 -12.687 3.733 1.00 0.00 O1- ATOM 0 H ASP A 22 16.468 -8.795 3.891 1.00 0.00 H new ATOM 0 HA ASP A 22 15.893 -10.292 1.610 1.00 0.00 H new ATOM 0 HB2 ASP A 22 14.347 -9.828 4.177 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.904 -11.023 2.974 1.00 0.00 H new ATOM 346 N GLN A 23 14.424 -8.858 0.322 1.00 0.00 N ATOM 347 CA GLN A 23 13.548 -8.131 -0.508 1.00 0.00 C ATOM 348 C GLN A 23 12.140 -8.661 -0.383 1.00 0.00 C ATOM 349 O GLN A 23 11.189 -7.923 -0.519 1.00 0.00 O ATOM 350 CB GLN A 23 13.989 -8.219 -1.926 1.00 0.00 C ATOM 351 CG GLN A 23 13.514 -7.040 -2.700 1.00 0.00 C ATOM 352 CD GLN A 23 13.659 -7.188 -4.184 1.00 0.00 C ATOM 353 OE1 GLN A 23 14.687 -6.851 -4.760 1.00 0.00 O ATOM 354 NE2 GLN A 23 12.635 -7.670 -4.820 1.00 0.00 N ATOM 0 H GLN A 23 15.124 -9.395 -0.189 1.00 0.00 H new ATOM 0 HA GLN A 23 13.564 -7.088 -0.191 1.00 0.00 H new ATOM 0 HB2 GLN A 23 15.077 -8.275 -1.971 1.00 0.00 H new ATOM 0 HB3 GLN A 23 13.604 -9.134 -2.375 1.00 0.00 H new ATOM 0 HG2 GLN A 23 12.465 -6.861 -2.464 1.00 0.00 H new ATOM 0 HG3 GLN A 23 14.068 -6.159 -2.377 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.796 -7.940 -4.306 1.00 0.00 H new ATOM 0 HE22 GLN A 23 12.669 -7.779 -5.834 1.00 0.00 H new ATOM 363 N SER A 24 12.020 -9.938 -0.066 1.00 0.00 N ATOM 364 CA SER A 24 10.726 -10.544 0.134 1.00 0.00 C ATOM 365 C SER A 24 10.055 -9.898 1.348 1.00 0.00 C ATOM 366 O SER A 24 8.851 -9.785 1.411 1.00 0.00 O ATOM 367 CB SER A 24 10.892 -12.047 0.333 1.00 0.00 C ATOM 368 OG SER A 24 11.692 -12.594 -0.713 1.00 0.00 O ATOM 0 H SER A 24 12.809 -10.573 0.058 1.00 0.00 H new ATOM 0 HA SER A 24 10.095 -10.385 -0.740 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.357 -12.245 1.299 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.915 -12.530 0.345 1.00 0.00 H new ATOM 0 HG SER A 24 11.795 -13.559 -0.576 1.00 0.00 H new ATOM 374 N LYS A 25 10.872 -9.427 2.271 1.00 0.00 N ATOM 375 CA LYS A 25 10.406 -8.758 3.464 1.00 0.00 C ATOM 376 C LYS A 25 10.191 -7.268 3.180 1.00 0.00 C ATOM 377 O LYS A 25 9.280 -6.643 3.728 1.00 0.00 O ATOM 378 CB LYS A 25 11.396 -8.988 4.605 1.00 0.00 C ATOM 379 CG LYS A 25 11.514 -10.450 5.045 1.00 0.00 C ATOM 380 CD LYS A 25 10.180 -11.017 5.538 1.00 0.00 C ATOM 381 CE LYS A 25 9.689 -10.323 6.800 1.00 0.00 C ATOM 382 NZ LYS A 25 8.363 -10.820 7.218 1.00 0.00 N1+ ATOM 0 H LYS A 25 11.888 -9.500 2.210 1.00 0.00 H new ATOM 0 HA LYS A 25 9.446 -9.173 3.770 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.379 -8.632 4.296 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.093 -8.385 5.461 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.875 -11.050 4.210 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.256 -10.529 5.839 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.431 -10.912 4.753 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.291 -12.084 5.732 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.407 -10.481 7.605 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.636 -9.248 6.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.980 -10.203 7.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.719 -10.819 6.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.455 -11.789 7.585 1.00 0.00 H new ATOM 396 N PHE A 26 11.018 -6.730 2.289 1.00 0.00 N ATOM 397 CA PHE A 26 10.919 -5.350 1.807 1.00 0.00 C ATOM 398 C PHE A 26 9.589 -5.141 1.135 1.00 0.00 C ATOM 399 O PHE A 26 8.899 -4.165 1.384 1.00 0.00 O ATOM 400 CB PHE A 26 12.042 -5.061 0.785 1.00 0.00 C ATOM 401 CG PHE A 26 11.912 -3.736 0.049 1.00 0.00 C ATOM 402 CD1 PHE A 26 12.072 -2.533 0.709 1.00 0.00 C ATOM 403 CD2 PHE A 26 11.599 -3.711 -1.305 1.00 0.00 C ATOM 404 CE1 PHE A 26 11.924 -1.329 0.038 1.00 0.00 C ATOM 405 CE2 PHE A 26 11.445 -2.513 -1.978 1.00 0.00 C ATOM 406 CZ PHE A 26 11.608 -1.320 -1.307 1.00 0.00 C ATOM 0 H PHE A 26 11.791 -7.248 1.872 1.00 0.00 H new ATOM 0 HA PHE A 26 11.017 -4.677 2.658 1.00 0.00 H new ATOM 0 HB2 PHE A 26 13.000 -5.079 1.305 1.00 0.00 H new ATOM 0 HB3 PHE A 26 12.062 -5.867 0.052 1.00 0.00 H new ATOM 0 HD1 PHE A 26 12.316 -2.530 1.761 1.00 0.00 H new ATOM 0 HD2 PHE A 26 11.474 -4.641 -1.839 1.00 0.00 H new ATOM 0 HE1 PHE A 26 12.056 -0.397 0.567 1.00 0.00 H new ATOM 0 HE2 PHE A 26 11.197 -2.512 -3.029 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.489 -0.383 -1.830 1.00 0.00 H new ATOM 416 N GLU A 27 9.216 -6.104 0.324 1.00 0.00 N ATOM 417 CA GLU A 27 8.015 -6.037 -0.459 1.00 0.00 C ATOM 418 C GLU A 27 6.796 -6.137 0.423 1.00 0.00 C ATOM 419 O GLU A 27 5.758 -5.568 0.111 1.00 0.00 O ATOM 420 CB GLU A 27 8.032 -7.083 -1.579 1.00 0.00 C ATOM 421 CG GLU A 27 9.136 -6.822 -2.604 1.00 0.00 C ATOM 422 CD GLU A 27 9.199 -7.847 -3.710 1.00 0.00 C ATOM 423 OE1 GLU A 27 8.272 -7.886 -4.563 1.00 0.00 O ATOM 424 OE2 GLU A 27 10.193 -8.610 -3.788 1.00 0.00 O1- ATOM 0 H GLU A 27 9.748 -6.964 0.192 1.00 0.00 H new ATOM 0 HA GLU A 27 7.967 -5.064 -0.948 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.170 -8.073 -1.145 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.066 -7.087 -2.083 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.984 -5.836 -3.044 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.097 -6.797 -2.090 1.00 0.00 H new ATOM 431 N GLU A 28 6.951 -6.792 1.577 1.00 0.00 N ATOM 432 CA GLU A 28 5.872 -6.857 2.553 1.00 0.00 C ATOM 433 C GLU A 28 5.708 -5.549 3.190 1.00 0.00 C ATOM 434 O GLU A 28 4.611 -5.185 3.600 1.00 0.00 O ATOM 435 CB GLU A 28 6.076 -7.901 3.618 1.00 0.00 C ATOM 436 CG GLU A 28 6.434 -9.251 3.109 1.00 0.00 C ATOM 437 CD GLU A 28 6.098 -10.315 4.109 1.00 0.00 C ATOM 438 OE1 GLU A 28 6.662 -10.309 5.220 1.00 0.00 O1- ATOM 439 OE2 GLU A 28 5.223 -11.149 3.828 1.00 0.00 O ATOM 0 H GLU A 28 7.805 -7.278 1.852 1.00 0.00 H new ATOM 0 HA GLU A 28 4.977 -7.143 2.000 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.862 -7.562 4.293 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.163 -7.981 4.208 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.903 -9.444 2.177 1.00 0.00 H new ATOM 0 HG3 GLU A 28 7.499 -9.286 2.881 1.00 0.00 H new ATOM 446 N HIS A 29 6.774 -4.830 3.261 1.00 0.00 N ATOM 447 CA HIS A 29 6.709 -3.538 3.817 1.00 0.00 C ATOM 448 C HIS A 29 6.123 -2.570 2.793 1.00 0.00 C ATOM 449 O HIS A 29 5.312 -1.731 3.135 1.00 0.00 O ATOM 450 CB HIS A 29 8.067 -3.116 4.431 1.00 0.00 C ATOM 451 CG HIS A 29 8.257 -1.658 4.809 1.00 0.00 C ATOM 452 ND1 HIS A 29 8.441 -1.207 6.100 1.00 0.00 N ATOM 453 CD2 HIS A 29 8.480 -0.607 4.026 1.00 0.00 C ATOM 454 CE1 HIS A 29 8.782 0.108 6.037 1.00 0.00 C ATOM 455 NE2 HIS A 29 8.820 0.528 4.782 1.00 0.00 N ATOM 0 H HIS A 29 7.697 -5.121 2.939 1.00 0.00 H new ATOM 0 HA HIS A 29 6.026 -3.524 4.666 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.230 -3.717 5.326 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.851 -3.382 3.722 1.00 0.00 H new ATOM 0 HD1 HIS A 29 8.339 -1.761 6.950 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.409 -0.623 2.948 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.994 0.727 6.896 1.00 0.00 H new ATOM 463 N VAL A 30 6.488 -2.749 1.538 1.00 0.00 N ATOM 464 CA VAL A 30 5.929 -1.947 0.446 1.00 0.00 C ATOM 465 C VAL A 30 4.439 -2.148 0.395 1.00 0.00 C ATOM 466 O VAL A 30 3.694 -1.184 0.461 1.00 0.00 O ATOM 467 CB VAL A 30 6.595 -2.298 -0.923 1.00 0.00 C ATOM 468 CG1 VAL A 30 6.043 -1.460 -2.063 1.00 0.00 C ATOM 469 CG2 VAL A 30 8.091 -2.095 -0.837 1.00 0.00 C ATOM 0 H VAL A 30 7.172 -3.444 1.240 1.00 0.00 H new ATOM 0 HA VAL A 30 6.141 -0.895 0.638 1.00 0.00 H new ATOM 0 HB VAL A 30 6.366 -3.343 -1.132 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.537 -1.741 -2.993 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.971 -1.632 -2.155 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.225 -0.405 -1.860 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.547 -2.342 -1.796 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.303 -1.055 -0.591 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.502 -2.742 -0.062 1.00 0.00 H new ATOM 479 N GLU A 31 4.011 -3.388 0.409 1.00 0.00 N ATOM 480 CA GLU A 31 2.604 -3.684 0.333 1.00 0.00 C ATOM 481 C GLU A 31 1.883 -3.361 1.656 1.00 0.00 C ATOM 482 O GLU A 31 0.669 -3.336 1.708 1.00 0.00 O ATOM 483 CB GLU A 31 2.375 -5.127 -0.057 1.00 0.00 C ATOM 484 CG GLU A 31 2.660 -6.108 1.022 1.00 0.00 C ATOM 485 CD GLU A 31 2.335 -7.506 0.606 1.00 0.00 C ATOM 486 OE1 GLU A 31 1.159 -7.771 0.264 1.00 0.00 O ATOM 487 OE2 GLU A 31 3.213 -8.385 0.647 1.00 0.00 O1- ATOM 0 H GLU A 31 4.617 -4.206 0.472 1.00 0.00 H new ATOM 0 HA GLU A 31 2.180 -3.045 -0.442 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.339 -5.245 -0.374 1.00 0.00 H new ATOM 0 HB3 GLU A 31 3.000 -5.361 -0.919 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.713 -6.047 1.299 1.00 0.00 H new ATOM 0 HG3 GLU A 31 2.082 -5.850 1.909 1.00 0.00 H new ATOM 494 N SER A 32 2.639 -3.124 2.712 1.00 0.00 N ATOM 495 CA SER A 32 2.063 -2.762 3.986 1.00 0.00 C ATOM 496 C SER A 32 1.590 -1.320 3.905 1.00 0.00 C ATOM 497 O SER A 32 0.614 -0.930 4.557 1.00 0.00 O ATOM 498 CB SER A 32 3.089 -2.942 5.119 1.00 0.00 C ATOM 499 OG SER A 32 2.506 -2.771 6.407 1.00 0.00 O ATOM 0 H SER A 32 3.658 -3.177 2.708 1.00 0.00 H new ATOM 0 HA SER A 32 1.218 -3.413 4.209 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.531 -3.936 5.052 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.899 -2.224 4.991 1.00 0.00 H new ATOM 0 HG SER A 32 3.192 -2.895 7.096 1.00 0.00 H new ATOM 505 N HIS A 33 2.300 -0.521 3.112 1.00 0.00 N ATOM 506 CA HIS A 33 1.890 0.847 2.859 1.00 0.00 C ATOM 507 C HIS A 33 0.677 0.901 1.985 1.00 0.00 C ATOM 508 O HIS A 33 -0.138 1.819 2.097 1.00 0.00 O ATOM 509 CB HIS A 33 2.999 1.653 2.255 1.00 0.00 C ATOM 510 CG HIS A 33 4.084 1.933 3.224 1.00 0.00 C ATOM 511 ND1 HIS A 33 5.079 1.147 3.628 1.00 0.00 N flip ATOM 512 CD2 HIS A 33 4.166 3.072 3.983 1.00 0.00 C flip ATOM 513 CE1 HIS A 33 5.789 1.760 4.632 1.00 0.00 C flip ATOM 514 NE2 HIS A 33 5.199 2.925 4.814 1.00 0.00 N flip ATOM 0 H HIS A 33 3.158 -0.801 2.638 1.00 0.00 H new ATOM 0 HA HIS A 33 1.638 1.285 3.825 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.409 1.118 1.399 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.598 2.595 1.880 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.285 0.223 3.247 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.514 3.931 3.920 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.647 1.371 5.160 1.00 0.00 H new ATOM 522 N TRP A 34 0.563 -0.063 1.112 1.00 0.00 N ATOM 523 CA TRP A 34 -0.538 -0.200 0.285 1.00 0.00 C ATOM 524 C TRP A 34 -1.723 -0.626 1.158 1.00 0.00 C ATOM 525 O TRP A 34 -1.699 -1.652 1.839 1.00 0.00 O ATOM 526 CB TRP A 34 -0.210 -1.242 -0.734 1.00 0.00 C ATOM 527 CG TRP A 34 0.963 -1.017 -1.582 1.00 0.00 C ATOM 528 CD1 TRP A 34 1.912 -0.062 -1.536 1.00 0.00 C ATOM 529 CD2 TRP A 34 1.318 -1.876 -2.586 1.00 0.00 C ATOM 530 NE1 TRP A 34 2.792 -0.286 -2.509 1.00 0.00 N ATOM 531 CE2 TRP A 34 2.452 -1.401 -3.185 1.00 0.00 C ATOM 532 CE3 TRP A 34 0.739 -2.992 -3.022 1.00 0.00 C ATOM 533 CZ2 TRP A 34 3.054 -2.044 -4.260 1.00 0.00 C ATOM 534 CZ3 TRP A 34 1.296 -3.674 -4.083 1.00 0.00 C ATOM 535 CH2 TRP A 34 2.456 -3.190 -4.702 1.00 0.00 C ATOM 0 H TRP A 34 1.273 -0.782 0.976 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.794 0.727 -0.228 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.071 -2.189 -0.213 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.077 -1.360 -1.384 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.952 0.751 -0.827 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.603 0.299 -2.713 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -0.159 -3.360 -2.549 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 3.950 -1.657 -4.723 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 0.836 -4.585 -4.438 1.00 0.00 H new ATOM 0 HH2 TRP A 34 2.881 -3.728 -5.536 1.00 0.00 H new ATOM 546 N LYS A 35 -2.718 0.169 1.134 1.00 0.00 N ATOM 547 CA LYS A 35 -3.826 0.057 1.990 1.00 0.00 C ATOM 548 C LYS A 35 -4.896 -0.759 1.337 1.00 0.00 C ATOM 549 O LYS A 35 -5.401 -0.434 0.280 1.00 0.00 O ATOM 550 CB LYS A 35 -4.280 1.452 2.406 1.00 0.00 C ATOM 551 CG LYS A 35 -4.645 1.600 3.881 1.00 0.00 C ATOM 552 CD LYS A 35 -3.551 1.046 4.816 1.00 0.00 C ATOM 553 CE LYS A 35 -2.174 1.677 4.564 1.00 0.00 C ATOM 554 NZ LYS A 35 -1.117 1.052 5.390 1.00 0.00 N1+ ATOM 0 H LYS A 35 -2.785 0.953 0.485 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.561 -0.474 2.904 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.486 2.161 2.171 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.145 1.731 1.804 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.813 2.653 4.107 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.583 1.079 4.075 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.842 1.222 5.852 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.480 -0.034 4.684 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.917 1.576 3.510 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.219 2.744 4.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.440 1.780 5.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.547 0.606 6.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.620 0.330 4.830 1.00 0.00 H new ATOM 568 N VAL A 36 -5.190 -1.815 1.980 1.00 0.00 N ATOM 569 CA VAL A 36 -6.079 -2.844 1.493 1.00 0.00 C ATOM 570 C VAL A 36 -7.531 -2.686 1.978 1.00 0.00 C ATOM 571 O VAL A 36 -7.795 -2.270 3.112 1.00 0.00 O ATOM 572 CB VAL A 36 -5.524 -4.248 1.923 1.00 0.00 C ATOM 573 CG1 VAL A 36 -5.455 -4.387 3.436 1.00 0.00 C ATOM 574 CG2 VAL A 36 -6.296 -5.404 1.295 1.00 0.00 C ATOM 0 H VAL A 36 -4.812 -2.017 2.906 1.00 0.00 H new ATOM 0 HA VAL A 36 -6.109 -2.751 0.407 1.00 0.00 H new ATOM 0 HB VAL A 36 -4.506 -4.304 1.537 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -5.066 -5.372 3.694 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -4.796 -3.619 3.842 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.453 -4.269 3.858 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -5.869 -6.350 1.627 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -7.341 -5.351 1.599 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -6.230 -5.338 0.209 1.00 0.00 H new ATOM 584 N CYS A 37 -8.454 -2.977 1.081 1.00 0.00 N ATOM 585 CA CYS A 37 -9.833 -3.084 1.397 1.00 0.00 C ATOM 586 C CYS A 37 -10.017 -4.526 1.805 1.00 0.00 C ATOM 587 O CYS A 37 -9.811 -5.395 0.984 1.00 0.00 O ATOM 588 CB CYS A 37 -10.671 -2.816 0.143 1.00 0.00 C ATOM 589 SG CYS A 37 -12.485 -2.984 0.355 1.00 0.00 S ATOM 0 H CYS A 37 -8.244 -3.146 0.097 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.137 -2.378 2.170 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -10.456 -1.807 -0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.349 -3.501 -0.641 1.00 0.00 H new ATOM 594 N PRO A 38 -10.394 -4.811 3.041 1.00 0.00 N ATOM 595 CA PRO A 38 -10.526 -6.194 3.535 1.00 0.00 C ATOM 596 C PRO A 38 -11.527 -7.010 2.712 1.00 0.00 C ATOM 597 O PRO A 38 -11.382 -8.211 2.530 1.00 0.00 O ATOM 598 CB PRO A 38 -11.042 -6.019 4.971 1.00 0.00 C ATOM 599 CG PRO A 38 -10.702 -4.619 5.336 1.00 0.00 C ATOM 600 CD PRO A 38 -10.743 -3.835 4.055 1.00 0.00 C ATOM 0 HA PRO A 38 -9.583 -6.738 3.470 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.117 -6.191 5.028 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.569 -6.729 5.649 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.413 -4.221 6.060 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.715 -4.564 5.795 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.731 -3.410 3.878 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -10.037 -3.005 4.071 1.00 0.00 H new ATOM 608 N MET A 39 -12.517 -6.327 2.182 1.00 0.00 N ATOM 609 CA MET A 39 -13.572 -6.963 1.423 1.00 0.00 C ATOM 610 C MET A 39 -13.216 -7.120 -0.047 1.00 0.00 C ATOM 611 O MET A 39 -13.777 -7.967 -0.733 1.00 0.00 O ATOM 612 CB MET A 39 -14.895 -6.214 1.567 1.00 0.00 C ATOM 613 CG MET A 39 -15.554 -6.298 2.955 1.00 0.00 C ATOM 614 SD MET A 39 -14.579 -5.549 4.292 1.00 0.00 S ATOM 615 CE MET A 39 -14.527 -3.834 3.783 1.00 0.00 C ATOM 0 H MET A 39 -12.614 -5.315 2.265 1.00 0.00 H new ATOM 0 HA MET A 39 -13.689 -7.962 1.843 1.00 0.00 H new ATOM 0 HB2 MET A 39 -14.727 -5.164 1.327 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.595 -6.602 0.827 1.00 0.00 H new ATOM 0 HG2 MET A 39 -16.527 -5.808 2.913 1.00 0.00 H new ATOM 0 HG3 MET A 39 -15.735 -7.346 3.196 1.00 0.00 H new ATOM 0 HE1 MET A 39 -13.901 -3.269 4.473 1.00 0.00 H new ATOM 0 HE2 MET A 39 -14.113 -3.765 2.777 1.00 0.00 H new ATOM 0 HE3 MET A 39 -15.536 -3.422 3.789 1.00 0.00 H new ATOM 625 N CYS A 40 -12.299 -6.311 -0.543 1.00 0.00 N ATOM 626 CA CYS A 40 -11.910 -6.425 -1.941 1.00 0.00 C ATOM 627 C CYS A 40 -10.591 -7.145 -2.084 1.00 0.00 C ATOM 628 O CYS A 40 -10.314 -7.737 -3.114 1.00 0.00 O ATOM 629 CB CYS A 40 -11.819 -5.063 -2.589 1.00 0.00 C ATOM 630 SG CYS A 40 -13.307 -4.277 -3.035 1.00 0.00 S ATOM 0 H CYS A 40 -11.817 -5.583 -0.016 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.681 -7.006 -2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.282 -4.403 -1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.208 -5.159 -3.487 1.00 0.00 H new ATOM 635 N SER A 41 -9.783 -7.065 -1.035 1.00 0.00 N ATOM 636 CA SER A 41 -8.449 -7.627 -0.998 1.00 0.00 C ATOM 637 C SER A 41 -7.540 -6.891 -1.993 1.00 0.00 C ATOM 638 O SER A 41 -6.515 -7.414 -2.464 1.00 0.00 O ATOM 639 CB SER A 41 -8.487 -9.139 -1.227 1.00 0.00 C ATOM 640 OG SER A 41 -9.301 -9.776 -0.232 1.00 0.00 O ATOM 0 H SER A 41 -10.048 -6.596 -0.169 1.00 0.00 H new ATOM 0 HA SER A 41 -8.022 -7.481 -0.006 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.882 -9.353 -2.220 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.476 -9.544 -1.192 1.00 0.00 H new ATOM 0 HG SER A 41 -9.317 -10.743 -0.392 1.00 0.00 H new ATOM 646 N GLU A 42 -7.901 -5.640 -2.260 1.00 0.00 N ATOM 647 CA GLU A 42 -7.189 -4.799 -3.093 1.00 0.00 C ATOM 648 C GLU A 42 -6.501 -3.817 -2.272 1.00 0.00 C ATOM 649 O GLU A 42 -7.078 -3.209 -1.369 1.00 0.00 O ATOM 650 CB GLU A 42 -8.065 -4.114 -4.108 1.00 0.00 C ATOM 651 CG GLU A 42 -8.405 -4.952 -5.300 1.00 0.00 C ATOM 652 CD GLU A 42 -9.198 -4.180 -6.322 1.00 0.00 C ATOM 653 OE1 GLU A 42 -8.663 -3.215 -6.904 1.00 0.00 O ATOM 654 OE2 GLU A 42 -10.366 -4.530 -6.583 1.00 0.00 O1- ATOM 0 H GLU A 42 -8.737 -5.208 -1.865 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.474 -5.397 -3.659 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.990 -3.805 -3.621 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.565 -3.207 -4.448 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.487 -5.322 -5.757 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.976 -5.823 -4.980 1.00 0.00 H new ATOM 661 N GLN A 43 -5.304 -3.730 -2.557 1.00 0.00 N ATOM 662 CA GLN A 43 -4.371 -2.882 -1.915 1.00 0.00 C ATOM 663 C GLN A 43 -4.163 -1.662 -2.781 1.00 0.00 C ATOM 664 O GLN A 43 -3.853 -1.774 -3.971 1.00 0.00 O ATOM 665 CB GLN A 43 -3.088 -3.672 -1.782 1.00 0.00 C ATOM 666 CG GLN A 43 -3.256 -4.935 -0.954 1.00 0.00 C ATOM 667 CD GLN A 43 -1.953 -5.633 -0.655 1.00 0.00 C ATOM 668 OE1 GLN A 43 -0.912 -5.008 -0.586 1.00 0.00 O ATOM 669 NE2 GLN A 43 -2.001 -6.923 -0.437 1.00 0.00 N ATOM 0 H GLN A 43 -4.884 -4.283 -3.304 1.00 0.00 H new ATOM 0 HA GLN A 43 -4.712 -2.554 -0.933 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -2.727 -3.940 -2.775 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.325 -3.042 -1.325 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.748 -4.682 -0.015 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -3.915 -5.623 -1.484 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.890 -7.419 -0.503 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -1.149 -7.432 -0.201 1.00 0.00 H new ATOM 678 N PHE A 44 -4.340 -0.531 -2.192 1.00 0.00 N ATOM 679 CA PHE A 44 -4.225 0.742 -2.861 1.00 0.00 C ATOM 680 C PHE A 44 -2.968 1.432 -2.398 1.00 0.00 C ATOM 681 O PHE A 44 -2.615 1.328 -1.244 1.00 0.00 O ATOM 682 CB PHE A 44 -5.442 1.614 -2.538 1.00 0.00 C ATOM 683 CG PHE A 44 -6.751 1.102 -3.098 1.00 0.00 C ATOM 684 CD1 PHE A 44 -7.474 0.117 -2.437 1.00 0.00 C ATOM 685 CD2 PHE A 44 -7.254 1.610 -4.280 1.00 0.00 C ATOM 686 CE1 PHE A 44 -8.670 -0.347 -2.946 1.00 0.00 C ATOM 687 CE2 PHE A 44 -8.453 1.150 -4.794 1.00 0.00 C ATOM 688 CZ PHE A 44 -9.162 0.170 -4.127 1.00 0.00 C ATOM 0 H PHE A 44 -4.576 -0.451 -1.203 1.00 0.00 H new ATOM 0 HA PHE A 44 -4.181 0.583 -3.938 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -5.534 1.700 -1.455 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -5.265 2.618 -2.923 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -7.095 -0.291 -1.512 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -6.705 2.375 -4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -9.220 -1.114 -2.421 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -8.835 1.558 -5.718 1.00 0.00 H new ATOM 0 HZ PHE A 44 -10.098 -0.190 -4.528 1.00 0.00 H new ATOM 698 N PRO A 45 -2.281 2.157 -3.267 1.00 0.00 N ATOM 699 CA PRO A 45 -1.030 2.798 -2.900 1.00 0.00 C ATOM 700 C PRO A 45 -1.249 3.943 -1.876 1.00 0.00 C ATOM 701 O PRO A 45 -2.346 4.485 -1.766 1.00 0.00 O ATOM 702 CB PRO A 45 -0.508 3.334 -4.233 1.00 0.00 C ATOM 703 CG PRO A 45 -1.718 3.521 -5.072 1.00 0.00 C ATOM 704 CD PRO A 45 -2.676 2.448 -4.657 1.00 0.00 C ATOM 0 HA PRO A 45 -0.334 2.116 -2.411 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.028 4.274 -4.098 1.00 0.00 H new ATOM 0 HB3 PRO A 45 0.188 2.634 -4.695 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -2.150 4.510 -4.920 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.475 3.439 -6.131 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -3.710 2.787 -4.718 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.591 1.566 -5.292 1.00 0.00 H new ATOM 712 N PRO A 46 -0.200 4.341 -1.138 1.00 0.00 N ATOM 713 CA PRO A 46 -0.289 5.386 -0.087 1.00 0.00 C ATOM 714 C PRO A 46 -0.529 6.778 -0.686 1.00 0.00 C ATOM 715 O PRO A 46 -0.842 7.732 0.029 1.00 0.00 O ATOM 716 CB PRO A 46 1.110 5.354 0.535 1.00 0.00 C ATOM 717 CG PRO A 46 1.955 4.901 -0.578 1.00 0.00 C ATOM 718 CD PRO A 46 1.163 3.829 -1.253 1.00 0.00 C ATOM 0 HA PRO A 46 -1.109 5.203 0.607 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.413 6.336 0.898 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.159 4.671 1.383 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.177 5.719 -1.264 1.00 0.00 H new ATOM 0 HG3 PRO A 46 2.910 4.519 -0.218 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.462 3.694 -2.293 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.279 2.864 -0.760 1.00 0.00 H new ATOM 726 N ASP A 47 -0.352 6.881 -1.995 1.00 0.00 N ATOM 727 CA ASP A 47 -0.523 8.129 -2.719 1.00 0.00 C ATOM 728 C ASP A 47 -1.941 8.255 -3.239 1.00 0.00 C ATOM 729 O ASP A 47 -2.272 9.186 -3.972 1.00 0.00 O ATOM 730 CB ASP A 47 0.491 8.261 -3.865 1.00 0.00 C ATOM 731 CG ASP A 47 0.359 7.186 -4.917 1.00 0.00 C ATOM 732 OD1 ASP A 47 0.877 6.074 -4.703 1.00 0.00 O ATOM 733 OD2 ASP A 47 -0.216 7.447 -5.998 1.00 0.00 O1- ATOM 0 H ASP A 47 -0.084 6.095 -2.587 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.337 8.945 -2.020 1.00 0.00 H new ATOM 0 HB2 ASP A 47 0.368 9.236 -4.337 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.499 8.231 -3.452 1.00 0.00 H new ATOM 738 N TYR A 48 -2.791 7.336 -2.835 1.00 0.00 N ATOM 739 CA TYR A 48 -4.147 7.386 -3.138 1.00 0.00 C ATOM 740 C TYR A 48 -4.723 8.318 -2.101 1.00 0.00 C ATOM 741 O TYR A 48 -4.001 8.796 -1.214 1.00 0.00 O ATOM 742 CB TYR A 48 -4.728 5.973 -3.000 1.00 0.00 C ATOM 743 CG TYR A 48 -5.720 5.591 -4.062 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.297 5.313 -5.352 1.00 0.00 C ATOM 745 CD2 TYR A 48 -7.063 5.491 -3.783 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.186 4.946 -6.333 1.00 0.00 C ATOM 747 CE2 TYR A 48 -7.969 5.130 -4.758 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.524 4.858 -6.035 1.00 0.00 C ATOM 749 OH TYR A 48 -8.415 4.484 -7.010 1.00 0.00 O ATOM 0 H TYR A 48 -2.521 6.527 -2.275 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.365 7.731 -4.149 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.908 5.255 -3.015 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.209 5.887 -2.026 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -4.246 5.386 -5.591 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.414 5.699 -2.783 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -5.835 4.728 -7.331 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -9.021 5.061 -4.523 1.00 0.00 H new ATOM 0 HH TYR A 48 -9.321 4.469 -6.637 1.00 0.00 H new ATOM 759 N ASP A 49 -5.935 8.563 -2.156 1.00 0.00 N ATOM 760 CA ASP A 49 -6.508 9.488 -1.249 1.00 0.00 C ATOM 761 C ASP A 49 -7.064 8.705 -0.159 1.00 0.00 C ATOM 762 O ASP A 49 -7.734 7.698 -0.397 1.00 0.00 O ATOM 763 CB ASP A 49 -7.611 10.297 -1.864 1.00 0.00 C ATOM 764 CG ASP A 49 -7.760 11.628 -1.194 1.00 0.00 C ATOM 765 OD1 ASP A 49 -7.042 12.584 -1.565 1.00 0.00 O ATOM 766 OD2 ASP A 49 -8.573 11.733 -0.269 1.00 0.00 O1- ATOM 0 H ASP A 49 -6.586 8.144 -2.820 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.740 10.191 -0.926 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.407 10.444 -2.925 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.549 9.747 -1.793 1.00 0.00 H new ATOM 771 N GLN A 50 -6.801 9.113 1.018 1.00 0.00 N ATOM 772 CA GLN A 50 -7.301 8.390 2.129 1.00 0.00 C ATOM 773 C GLN A 50 -8.811 8.517 2.174 1.00 0.00 C ATOM 774 O GLN A 50 -9.488 7.582 2.486 1.00 0.00 O ATOM 775 CB GLN A 50 -6.698 8.833 3.442 1.00 0.00 C ATOM 776 CG GLN A 50 -6.915 7.788 4.499 1.00 0.00 C ATOM 777 CD GLN A 50 -6.582 8.236 5.890 1.00 0.00 C ATOM 778 OE1 GLN A 50 -5.452 8.113 6.344 1.00 0.00 O ATOM 779 NE2 GLN A 50 -7.570 8.718 6.596 1.00 0.00 N ATOM 0 H GLN A 50 -6.246 9.938 1.244 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.014 7.347 1.995 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -5.631 9.015 3.316 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.147 9.775 3.756 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -7.958 7.472 4.472 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.311 6.913 4.258 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.498 8.805 6.182 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -7.413 9.007 7.561 1.00 0.00 H new ATOM 788 N GLN A 51 -9.331 9.658 1.758 1.00 0.00 N ATOM 789 CA GLN A 51 -10.757 9.877 1.778 1.00 0.00 C ATOM 790 C GLN A 51 -11.441 9.072 0.701 1.00 0.00 C ATOM 791 O GLN A 51 -12.522 8.536 0.923 1.00 0.00 O ATOM 792 CB GLN A 51 -11.108 11.353 1.655 1.00 0.00 C ATOM 793 CG GLN A 51 -10.644 12.179 2.831 1.00 0.00 C ATOM 794 CD GLN A 51 -11.021 13.630 2.709 1.00 0.00 C ATOM 795 OE1 GLN A 51 -12.098 14.044 3.140 1.00 0.00 O ATOM 796 NE2 GLN A 51 -10.152 14.412 2.145 1.00 0.00 N ATOM 0 H GLN A 51 -8.784 10.443 1.404 1.00 0.00 H new ATOM 0 HA GLN A 51 -11.122 9.536 2.747 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -10.662 11.750 0.743 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -12.188 11.455 1.552 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -11.073 11.773 3.747 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -9.561 12.096 2.923 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.271 14.031 1.801 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -10.350 15.408 2.046 1.00 0.00 H new ATOM 805 N VAL A 52 -10.785 8.917 -0.446 1.00 0.00 N ATOM 806 CA VAL A 52 -11.380 8.151 -1.522 1.00 0.00 C ATOM 807 C VAL A 52 -11.348 6.678 -1.155 1.00 0.00 C ATOM 808 O VAL A 52 -12.241 5.909 -1.514 1.00 0.00 O ATOM 809 CB VAL A 52 -10.708 8.395 -2.912 1.00 0.00 C ATOM 810 CG1 VAL A 52 -10.696 9.842 -3.326 1.00 0.00 C ATOM 811 CG2 VAL A 52 -9.354 7.749 -3.049 1.00 0.00 C ATOM 0 H VAL A 52 -9.863 9.304 -0.646 1.00 0.00 H new ATOM 0 HA VAL A 52 -12.409 8.492 -1.636 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.356 7.883 -3.623 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -10.215 9.938 -4.299 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.720 10.211 -3.389 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -10.144 10.427 -2.590 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -8.948 7.960 -4.038 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -8.682 8.147 -2.289 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -9.450 6.671 -2.919 1.00 0.00 H new ATOM 821 N PHE A 53 -10.338 6.313 -0.391 1.00 0.00 N ATOM 822 CA PHE A 53 -10.181 4.969 0.062 1.00 0.00 C ATOM 823 C PHE A 53 -11.144 4.667 1.217 1.00 0.00 C ATOM 824 O PHE A 53 -11.812 3.632 1.211 1.00 0.00 O ATOM 825 CB PHE A 53 -8.721 4.696 0.452 1.00 0.00 C ATOM 826 CG PHE A 53 -8.497 3.353 1.077 1.00 0.00 C ATOM 827 CD1 PHE A 53 -8.533 2.201 0.316 1.00 0.00 C ATOM 828 CD2 PHE A 53 -8.255 3.248 2.436 1.00 0.00 C ATOM 829 CE1 PHE A 53 -8.335 0.968 0.900 1.00 0.00 C ATOM 830 CE2 PHE A 53 -8.055 2.021 3.021 1.00 0.00 C ATOM 831 CZ PHE A 53 -8.094 0.879 2.255 1.00 0.00 C ATOM 0 H PHE A 53 -9.608 6.950 -0.073 1.00 0.00 H new ATOM 0 HA PHE A 53 -10.434 4.295 -0.757 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.097 4.780 -0.437 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.391 5.468 1.147 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.718 2.267 -0.746 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.223 4.141 3.043 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.369 0.073 0.297 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.867 1.953 4.082 1.00 0.00 H new ATOM 0 HZ PHE A 53 -7.936 -0.086 2.714 1.00 0.00 H new ATOM 841 N GLU A 54 -11.229 5.584 2.195 1.00 0.00 N ATOM 842 CA GLU A 54 -12.134 5.414 3.334 1.00 0.00 C ATOM 843 C GLU A 54 -13.558 5.267 2.847 1.00 0.00 C ATOM 844 O GLU A 54 -14.269 4.378 3.283 1.00 0.00 O ATOM 845 CB GLU A 54 -12.033 6.571 4.342 1.00 0.00 C ATOM 846 CG GLU A 54 -10.725 6.637 5.127 1.00 0.00 C ATOM 847 CD GLU A 54 -10.465 5.392 5.935 1.00 0.00 C ATOM 848 OE1 GLU A 54 -11.041 5.262 7.040 1.00 0.00 O ATOM 849 OE2 GLU A 54 -9.684 4.526 5.497 1.00 0.00 O1- ATOM 0 H GLU A 54 -10.683 6.445 2.216 1.00 0.00 H new ATOM 0 HA GLU A 54 -11.830 4.507 3.857 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -12.164 7.511 3.806 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -12.859 6.489 5.049 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.898 6.794 4.434 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -10.750 7.499 5.794 1.00 0.00 H new ATOM 856 N ARG A 55 -13.945 6.109 1.883 1.00 0.00 N ATOM 857 CA ARG A 55 -15.275 6.027 1.263 1.00 0.00 C ATOM 858 C ARG A 55 -15.502 4.663 0.651 1.00 0.00 C ATOM 859 O ARG A 55 -16.552 4.048 0.862 1.00 0.00 O ATOM 860 CB ARG A 55 -15.473 7.096 0.190 1.00 0.00 C ATOM 861 CG ARG A 55 -16.119 8.404 0.642 1.00 0.00 C ATOM 862 CD ARG A 55 -15.390 9.083 1.782 1.00 0.00 C ATOM 863 NE ARG A 55 -15.896 10.439 1.980 1.00 0.00 N ATOM 864 CZ ARG A 55 -15.714 11.197 3.061 1.00 0.00 C ATOM 865 NH1 ARG A 55 -15.173 10.686 4.169 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -16.119 12.456 3.039 1.00 0.00 N ATOM 0 H ARG A 55 -13.357 6.856 1.514 1.00 0.00 H new ATOM 0 HA ARG A 55 -16.001 6.197 2.058 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -14.500 7.328 -0.244 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.084 6.671 -0.606 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -16.165 9.088 -0.206 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -17.146 8.205 0.947 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -15.516 8.505 2.697 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.321 9.115 1.570 1.00 0.00 H new ATOM 0 HE ARG A 55 -16.440 10.844 1.219 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -14.894 9.705 4.195 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -15.039 11.276 4.990 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -16.564 12.834 2.203 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.987 13.049 3.859 1.00 0.00 H new ATOM 880 N HIS A 56 -14.507 4.187 -0.079 1.00 0.00 N ATOM 881 CA HIS A 56 -14.559 2.887 -0.708 1.00 0.00 C ATOM 882 C HIS A 56 -14.822 1.807 0.332 1.00 0.00 C ATOM 883 O HIS A 56 -15.774 1.065 0.213 1.00 0.00 O ATOM 884 CB HIS A 56 -13.254 2.610 -1.496 1.00 0.00 C ATOM 885 CG HIS A 56 -13.129 1.216 -2.066 1.00 0.00 C ATOM 886 ND1 HIS A 56 -12.393 0.167 -1.629 1.00 0.00 N flip ATOM 887 CD2 HIS A 56 -13.787 0.777 -3.188 1.00 0.00 C flip ATOM 888 CE1 HIS A 56 -12.594 -0.931 -2.461 1.00 0.00 C flip ATOM 889 NE2 HIS A 56 -13.446 -0.510 -3.390 1.00 0.00 N flip ATOM 0 H HIS A 56 -13.640 4.696 -0.250 1.00 0.00 H new ATOM 0 HA HIS A 56 -15.384 2.874 -1.421 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -13.183 3.327 -2.314 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.405 2.793 -0.837 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -14.459 1.360 -3.800 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -12.153 -1.913 -2.371 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -13.796 -1.086 -4.156 1.00 0.00 H new ATOM 897 N VAL A 57 -14.050 1.804 1.393 1.00 0.00 N ATOM 898 CA VAL A 57 -14.155 0.776 2.417 1.00 0.00 C ATOM 899 C VAL A 57 -15.492 0.893 3.128 1.00 0.00 C ATOM 900 O VAL A 57 -16.168 -0.111 3.393 1.00 0.00 O ATOM 901 CB VAL A 57 -12.988 0.881 3.421 1.00 0.00 C ATOM 902 CG1 VAL A 57 -13.125 -0.124 4.555 1.00 0.00 C ATOM 903 CG2 VAL A 57 -11.674 0.670 2.698 1.00 0.00 C ATOM 0 H VAL A 57 -13.334 2.507 1.576 1.00 0.00 H new ATOM 0 HA VAL A 57 -14.095 -0.202 1.940 1.00 0.00 H new ATOM 0 HB VAL A 57 -13.012 1.878 3.861 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -12.284 -0.017 5.240 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -14.056 0.059 5.093 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -13.134 -1.135 4.146 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -10.851 0.745 3.409 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.667 -0.318 2.237 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -11.557 1.431 1.927 1.00 0.00 H new ATOM 913 N GLN A 58 -15.888 2.121 3.364 1.00 0.00 N ATOM 914 CA GLN A 58 -17.148 2.428 3.980 1.00 0.00 C ATOM 915 C GLN A 58 -18.318 1.895 3.197 1.00 0.00 C ATOM 916 O GLN A 58 -19.203 1.372 3.777 1.00 0.00 O ATOM 917 CB GLN A 58 -17.288 3.920 4.228 1.00 0.00 C ATOM 918 CG GLN A 58 -16.504 4.406 5.428 1.00 0.00 C ATOM 919 CD GLN A 58 -17.111 3.938 6.730 1.00 0.00 C ATOM 920 OE1 GLN A 58 -16.747 2.764 7.172 1.00 0.00 O flip ATOM 921 NE2 GLN A 58 -17.941 4.632 7.316 1.00 0.00 N flip ATOM 0 H GLN A 58 -15.333 2.944 3.129 1.00 0.00 H new ATOM 0 HA GLN A 58 -17.158 1.920 4.944 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -16.955 4.461 3.342 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -18.342 4.160 4.370 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -15.477 4.049 5.358 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -16.464 5.495 5.418 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -18.200 5.544 6.940 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -18.370 4.295 8.178 1.00 0.00 H new ATOM 930 N THR A 59 -18.281 1.977 1.883 1.00 0.00 N ATOM 931 CA THR A 59 -19.400 1.510 1.058 1.00 0.00 C ATOM 932 C THR A 59 -19.637 0.007 1.188 1.00 0.00 C ATOM 933 O THR A 59 -20.771 -0.464 1.085 1.00 0.00 O ATOM 934 CB THR A 59 -19.294 1.943 -0.429 1.00 0.00 C ATOM 935 OG1 THR A 59 -18.045 1.524 -1.025 1.00 0.00 O ATOM 936 CG2 THR A 59 -19.426 3.440 -0.532 1.00 0.00 C ATOM 0 H THR A 59 -17.496 2.359 1.356 1.00 0.00 H new ATOM 0 HA THR A 59 -20.279 2.013 1.461 1.00 0.00 H new ATOM 0 HB THR A 59 -20.103 1.457 -0.975 1.00 0.00 H new ATOM 0 HG1 THR A 59 -17.446 1.187 -0.326 1.00 0.00 H new ATOM 0 HG21 THR A 59 -19.351 3.741 -1.577 1.00 0.00 H new ATOM 0 HG22 THR A 59 -20.393 3.748 -0.134 1.00 0.00 H new ATOM 0 HG23 THR A 59 -18.630 3.916 0.040 1.00 0.00 H new ATOM 944 N HIS A 60 -18.574 -0.729 1.493 1.00 0.00 N ATOM 945 CA HIS A 60 -18.682 -2.165 1.698 1.00 0.00 C ATOM 946 C HIS A 60 -19.434 -2.432 2.994 1.00 0.00 C ATOM 947 O HIS A 60 -20.205 -3.390 3.094 1.00 0.00 O ATOM 948 CB HIS A 60 -17.292 -2.843 1.731 1.00 0.00 C ATOM 949 CG HIS A 60 -16.537 -2.798 0.427 1.00 0.00 C ATOM 950 ND1 HIS A 60 -16.031 -1.744 -0.234 1.00 0.00 N flip ATOM 951 CD2 HIS A 60 -16.242 -3.904 -0.345 1.00 0.00 C flip ATOM 952 CE1 HIS A 60 -15.443 -2.156 -1.417 1.00 0.00 C flip ATOM 953 NE2 HIS A 60 -15.559 -3.477 -1.434 1.00 0.00 N flip ATOM 0 H HIS A 60 -17.632 -0.355 1.603 1.00 0.00 H new ATOM 0 HA HIS A 60 -19.231 -2.593 0.859 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -16.688 -2.364 2.502 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -17.418 -3.885 2.026 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -16.074 -0.778 0.090 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -16.508 -4.926 -0.121 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -14.985 -1.532 -2.170 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -15.187 -4.085 -2.163 1.00 0.00 H new ATOM 961 N PHE A 61 -19.241 -1.556 3.967 1.00 0.00 N ATOM 962 CA PHE A 61 -19.897 -1.692 5.258 1.00 0.00 C ATOM 963 C PHE A 61 -21.238 -0.989 5.263 1.00 0.00 C ATOM 964 O PHE A 61 -22.174 -1.410 5.947 1.00 0.00 O ATOM 965 CB PHE A 61 -19.028 -1.119 6.376 1.00 0.00 C ATOM 966 CG PHE A 61 -17.792 -1.907 6.690 1.00 0.00 C ATOM 967 CD1 PHE A 61 -17.886 -3.154 7.285 1.00 0.00 C ATOM 968 CD2 PHE A 61 -16.542 -1.397 6.411 1.00 0.00 C ATOM 969 CE1 PHE A 61 -16.753 -3.877 7.593 1.00 0.00 C ATOM 970 CE2 PHE A 61 -15.404 -2.111 6.722 1.00 0.00 C ATOM 971 CZ PHE A 61 -15.508 -3.354 7.313 1.00 0.00 C ATOM 0 H PHE A 61 -18.633 -0.741 3.887 1.00 0.00 H new ATOM 0 HA PHE A 61 -20.050 -2.757 5.432 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -18.734 -0.106 6.103 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -19.631 -1.043 7.281 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -18.859 -3.565 7.511 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -16.453 -0.427 5.944 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -16.840 -4.851 8.052 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -14.431 -1.697 6.503 1.00 0.00 H new ATOM 0 HZ PHE A 61 -14.618 -3.915 7.555 1.00 0.00 H new ATOM 981 N ASP A 62 -21.321 0.075 4.494 1.00 0.00 N ATOM 982 CA ASP A 62 -22.510 0.910 4.431 1.00 0.00 C ATOM 983 C ASP A 62 -23.592 0.183 3.704 1.00 0.00 C ATOM 984 O ASP A 62 -24.742 0.151 4.123 1.00 0.00 O ATOM 985 CB ASP A 62 -22.172 2.241 3.756 1.00 0.00 C ATOM 986 CG ASP A 62 -23.312 3.205 3.724 1.00 0.00 C ATOM 987 OD1 ASP A 62 -23.558 3.885 4.726 1.00 0.00 O ATOM 988 OD2 ASP A 62 -23.972 3.328 2.678 1.00 0.00 O1- ATOM 0 H ASP A 62 -20.563 0.391 3.889 1.00 0.00 H new ATOM 0 HA ASP A 62 -22.867 1.128 5.438 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -21.334 2.701 4.279 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -21.843 2.047 2.735 1.00 0.00 H new ATOM 993 N GLN A 63 -23.184 -0.397 2.629 1.00 0.00 N ATOM 994 CA GLN A 63 -23.961 -1.280 1.787 1.00 0.00 C ATOM 995 C GLN A 63 -25.284 -0.632 1.251 1.00 0.00 C ATOM 996 O GLN A 63 -26.186 -1.330 0.778 1.00 0.00 O ATOM 997 CB GLN A 63 -24.213 -2.608 2.538 1.00 0.00 C ATOM 998 CG GLN A 63 -24.695 -3.758 1.665 1.00 0.00 C ATOM 999 CD GLN A 63 -23.686 -4.179 0.597 1.00 0.00 C ATOM 1000 OE1 GLN A 63 -22.406 -4.074 0.895 1.00 0.00 O flip ATOM 1001 NE2 GLN A 63 -24.066 -4.631 -0.485 1.00 0.00 N flip ATOM 0 H GLN A 63 -22.235 -0.267 2.279 1.00 0.00 H new ATOM 0 HA GLN A 63 -23.379 -1.484 0.888 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -23.290 -2.909 3.033 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -24.951 -2.431 3.320 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -24.919 -4.616 2.299 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -25.627 -3.469 1.179 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -25.063 -4.700 -0.687 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -23.383 -4.936 -1.178 1.00 0.00 H new ATOM 1010 N ASN A 64 -25.367 0.699 1.243 1.00 0.00 N ATOM 1011 CA ASN A 64 -26.563 1.386 0.716 1.00 0.00 C ATOM 1012 C ASN A 64 -26.520 1.484 -0.786 1.00 0.00 C ATOM 1013 O ASN A 64 -27.388 2.085 -1.412 1.00 0.00 O ATOM 1014 CB ASN A 64 -26.831 2.760 1.342 1.00 0.00 C ATOM 1015 CG ASN A 64 -27.343 2.677 2.765 1.00 0.00 C ATOM 1016 OD1 ASN A 64 -26.469 2.803 3.716 1.00 0.00 O flip ATOM 1017 ND2 ASN A 64 -28.540 2.536 2.996 1.00 0.00 N flip ATOM 0 H ASN A 64 -24.636 1.321 1.588 1.00 0.00 H new ATOM 0 HA ASN A 64 -27.404 0.758 1.010 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -25.911 3.345 1.327 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -27.559 3.295 0.731 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -29.200 2.440 2.225 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -28.874 2.515 3.959 1.00 0.00 H new ATOM 1024 N VAL A 65 -25.505 0.845 -1.366 1.00 0.00 N ATOM 1025 CA VAL A 65 -25.387 0.689 -2.810 1.00 0.00 C ATOM 1026 C VAL A 65 -26.523 -0.233 -3.293 1.00 0.00 C ATOM 1027 O VAL A 65 -26.920 -0.257 -4.468 1.00 0.00 O ATOM 1028 CB VAL A 65 -23.973 0.135 -3.198 1.00 0.00 C ATOM 1029 CG1 VAL A 65 -23.710 -1.241 -2.585 1.00 0.00 C ATOM 1030 CG2 VAL A 65 -23.770 0.106 -4.704 1.00 0.00 C ATOM 0 H VAL A 65 -24.739 0.420 -0.843 1.00 0.00 H new ATOM 0 HA VAL A 65 -25.483 1.657 -3.302 1.00 0.00 H new ATOM 0 HB VAL A 65 -23.243 0.827 -2.779 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -22.719 -1.587 -2.879 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -23.762 -1.171 -1.498 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -24.461 -1.947 -2.939 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -22.778 -0.284 -4.930 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -24.525 -0.535 -5.161 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -23.862 1.116 -5.103 1.00 0.00 H new ATOM 1040 N LEU A 66 -27.044 -0.928 -2.341 1.00 0.00 N ATOM 1041 CA LEU A 66 -28.166 -1.795 -2.468 1.00 0.00 C ATOM 1042 C LEU A 66 -29.320 -1.115 -1.729 1.00 0.00 C ATOM 1043 O LEU A 66 -29.352 -1.086 -0.488 1.00 0.00 O ATOM 1044 CB LEU A 66 -27.833 -3.152 -1.834 1.00 0.00 C ATOM 1045 CG LEU A 66 -28.908 -4.232 -1.902 1.00 0.00 C ATOM 1046 CD1 LEU A 66 -29.136 -4.681 -3.334 1.00 0.00 C ATOM 1047 CD2 LEU A 66 -28.535 -5.407 -1.016 1.00 0.00 C ATOM 0 H LEU A 66 -26.674 -0.904 -1.391 1.00 0.00 H new ATOM 0 HA LEU A 66 -28.431 -1.974 -3.510 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -26.934 -3.538 -2.314 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -27.587 -2.985 -0.785 1.00 0.00 H new ATOM 0 HG LEU A 66 -29.843 -3.809 -1.534 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -29.907 -5.451 -3.355 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -29.456 -3.830 -3.935 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -28.209 -5.084 -3.741 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -29.312 -6.169 -1.076 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -27.587 -5.829 -1.351 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -28.437 -5.068 0.015 1.00 0.00 H new ATOM 1059 N ASN A 67 -30.214 -0.534 -2.483 1.00 0.00 N ATOM 1060 CA ASN A 67 -31.334 0.276 -1.956 1.00 0.00 C ATOM 1061 C ASN A 67 -32.177 0.702 -3.111 1.00 0.00 C ATOM 1062 O ASN A 67 -33.380 0.475 -3.147 1.00 0.00 O ATOM 1063 CB ASN A 67 -30.824 1.561 -1.245 1.00 0.00 C ATOM 1064 CG ASN A 67 -31.951 2.523 -0.801 1.00 0.00 C ATOM 1065 OD1 ASN A 67 -31.789 3.749 -0.868 1.00 0.00 O ATOM 1066 ND2 ASN A 67 -33.055 2.002 -0.317 1.00 0.00 N ATOM 0 H ASN A 67 -30.204 -0.597 -3.501 1.00 0.00 H new ATOM 0 HA ASN A 67 -31.889 -0.327 -1.237 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -30.241 1.273 -0.371 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -30.150 2.093 -1.917 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -33.803 2.611 0.014 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -33.164 0.989 -0.273 1.00 0.00 H new ATOM 1073 N PHE A 68 -31.506 1.341 -4.054 1.00 0.00 N ATOM 1074 CA PHE A 68 -32.104 1.827 -5.286 1.00 0.00 C ATOM 1075 C PHE A 68 -32.609 0.618 -6.034 1.00 0.00 C ATOM 1076 O PHE A 68 -33.734 0.582 -6.537 1.00 0.00 O ATOM 1077 CB PHE A 68 -31.015 2.530 -6.109 1.00 0.00 C ATOM 1078 CG PHE A 68 -30.188 3.504 -5.308 1.00 0.00 C ATOM 1079 CD1 PHE A 68 -30.656 4.770 -5.034 1.00 0.00 C ATOM 1080 CD2 PHE A 68 -28.943 3.132 -4.814 1.00 0.00 C ATOM 1081 CE1 PHE A 68 -29.906 5.655 -4.289 1.00 0.00 C ATOM 1082 CE2 PHE A 68 -28.191 4.009 -4.066 1.00 0.00 C ATOM 1083 CZ PHE A 68 -28.671 5.274 -3.803 1.00 0.00 C ATOM 0 H PHE A 68 -30.508 1.541 -3.983 1.00 0.00 H new ATOM 0 HA PHE A 68 -32.917 2.528 -5.096 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -30.356 1.778 -6.543 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -31.483 3.060 -6.938 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -31.623 5.073 -5.408 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -28.561 2.143 -5.020 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -30.284 6.646 -4.086 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -27.226 3.707 -3.686 1.00 0.00 H new ATOM 0 HZ PHE A 68 -28.083 5.966 -3.218 1.00 0.00 H new ATOM 1093 N ASP A 69 -31.743 -0.356 -6.055 1.00 0.00 N ATOM 1094 CA ASP A 69 -31.927 -1.674 -6.566 1.00 0.00 C ATOM 1095 C ASP A 69 -30.556 -2.265 -6.450 1.00 0.00 C ATOM 1096 O ASP A 69 -29.890 -2.509 -7.452 1.00 0.00 O ATOM 1097 CB ASP A 69 -32.426 -1.697 -8.022 1.00 0.00 C ATOM 1098 CG ASP A 69 -32.752 -3.091 -8.509 1.00 0.00 C ATOM 1099 OD1 ASP A 69 -33.747 -3.684 -8.023 1.00 0.00 O ATOM 1100 OD2 ASP A 69 -32.065 -3.599 -9.421 1.00 0.00 O1- ATOM 1101 OXT ASP A 69 -30.058 -2.274 -5.311 1.00 0.00 O ATOM 0 H ASP A 69 -30.804 -0.229 -5.678 1.00 0.00 H new ATOM 0 HA ASP A 69 -32.695 -2.223 -6.022 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -33.314 -1.071 -8.107 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -31.665 -1.260 -8.669 1.00 0.00 H new TER 1106 ASP A 69 HETATM 1107 ZN ZN A 101 7.734 2.076 4.222 1.00 0.00 ZN HETATM 1108 ZN ZN A 102 -13.507 -2.495 -1.649 1.00 0.00 ZN