USER MOD reduce.3.24.130724 H: found=0, std=0, add=629, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 624 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 64 ASN : amide:sc= -0.206 K(o=1,f=-0.62!) USER MOD Set 1.2: A 83 SER OG : rot -125:sc= 1.25 USER MOD Set 2.1: A 61 THR OG1 : rot 85:sc= 1.17 USER MOD Set 2.2: A 62 HIS : no HD1:sc= 0.619 K(o=1.8,f=-1.8) USER MOD Set 3.1: A 42 HIS : no HD1:sc= 0.00778 K(o=-2.9,f=-3.6) USER MOD Set 3.2: A 56 GLN : amide:sc= -2.93! C(o=-2.9!,f=-6.1!) USER MOD Set 4.1: A 11 HIS : no HD1:sc= -0.0322 X(o=-0.14,f=-0.1) USER MOD Set 4.2: A 85 ASN : amide:sc= -0.103 X(o=-0.14,f=-0.14) USER MOD Single : A 3 SER OG : rot 30:sc= 0.0138 USER MOD Single : A 4 MET CE :methyl 160:sc= -0.104 (180deg=-0.651) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 5:sc= 0.0401 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 38 HIS : no HD1:sc= -2.72! C(o=-2.7!,f=-4.7!) USER MOD Single : A 39 MET CE :methyl -174:sc= 0 (180deg=-0.0261) USER MOD Single : A 50 SER OG : rot 180:sc= -0.97 USER MOD Single : A 69 HIS : no HD1:sc= -0.0875 X(o=-0.087,f=-0.076) USER MOD Single : A 73 HIS : no HD1:sc=-0.00399 X(o=-0.004,f=0) USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 LYS NZ :NH3+ 165:sc= -0.0483 (180deg=-0.297) USER MOD Single : A 90 SER OG : rot 180:sc= -0.0497 USER MOD Single : A 91 THR OG1 : rot 160:sc= -0.0521 USER MOD Single : A 92 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N SER A 3 -7.169 -5.361 -14.816 1.00 0.00 N ATOM 18 CA SER A 3 -5.896 -4.864 -15.318 1.00 0.00 C ATOM 19 C SER A 3 -5.859 -3.342 -15.254 1.00 0.00 C ATOM 20 O SER A 3 -6.905 -2.690 -15.267 1.00 0.00 O ATOM 21 CB SER A 3 -5.668 -5.325 -16.760 1.00 0.00 C ATOM 22 OG SER A 3 -5.545 -6.738 -16.838 1.00 0.00 O ATOM 0 HA SER A 3 -5.102 -5.267 -14.690 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.498 -4.995 -17.385 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.766 -4.857 -17.155 1.00 0.00 H new ATOM 0 HG SER A 3 -6.075 -7.152 -16.126 1.00 0.00 H new ATOM 28 N MET A 4 -4.647 -2.794 -15.185 1.00 0.00 N ATOM 29 CA MET A 4 -4.430 -1.350 -15.125 1.00 0.00 C ATOM 30 C MET A 4 -5.091 -0.732 -13.900 1.00 0.00 C ATOM 31 O MET A 4 -6.167 -0.132 -13.985 1.00 0.00 O ATOM 32 CB MET A 4 -4.925 -0.666 -16.403 1.00 0.00 C ATOM 33 CG MET A 4 -4.086 -0.992 -17.625 1.00 0.00 C ATOM 34 SD MET A 4 -4.691 -0.193 -19.124 1.00 0.00 S ATOM 35 CE MET A 4 -4.528 1.537 -18.680 1.00 0.00 C ATOM 0 H MET A 4 -3.786 -3.340 -15.169 1.00 0.00 H new ATOM 0 HA MET A 4 -3.355 -1.189 -15.041 1.00 0.00 H new ATOM 0 HB2 MET A 4 -5.957 -0.964 -16.590 1.00 0.00 H new ATOM 0 HB3 MET A 4 -4.928 0.413 -16.251 1.00 0.00 H new ATOM 0 HG2 MET A 4 -3.056 -0.684 -17.445 1.00 0.00 H new ATOM 0 HG3 MET A 4 -4.074 -2.072 -17.774 1.00 0.00 H new ATOM 0 HE1 MET A 4 -4.516 2.145 -19.584 1.00 0.00 H new ATOM 0 HE2 MET A 4 -5.370 1.833 -18.055 1.00 0.00 H new ATOM 0 HE3 MET A 4 -3.599 1.686 -18.130 1.00 0.00 H new ATOM 45 N ARG A 5 -4.444 -0.888 -12.757 1.00 0.00 N ATOM 46 CA ARG A 5 -4.957 -0.334 -11.518 1.00 0.00 C ATOM 47 C ARG A 5 -4.808 1.183 -11.557 1.00 0.00 C ATOM 48 O ARG A 5 -3.783 1.690 -12.012 1.00 0.00 O ATOM 49 CB ARG A 5 -4.216 -0.916 -10.310 1.00 0.00 C ATOM 50 CG ARG A 5 -4.474 -2.399 -10.075 1.00 0.00 C ATOM 51 CD ARG A 5 -3.557 -3.261 -10.923 1.00 0.00 C ATOM 52 NE ARG A 5 -3.933 -4.670 -10.901 1.00 0.00 N ATOM 53 CZ ARG A 5 -3.636 -5.529 -11.871 1.00 0.00 C ATOM 54 NH1 ARG A 5 -2.956 -5.124 -12.937 1.00 0.00 N ATOM 55 NH2 ARG A 5 -4.011 -6.796 -11.773 1.00 0.00 N ATOM 0 H ARG A 5 -3.563 -1.394 -12.663 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.010 -0.597 -11.416 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.146 -0.762 -10.446 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.507 -0.362 -9.418 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.325 -2.633 -9.021 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.513 -2.631 -10.309 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.574 -2.900 -11.951 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.533 -3.156 -10.565 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.454 -5.016 -10.095 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.660 -4.151 -13.014 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.730 -5.786 -13.679 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.528 -7.113 -10.953 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.783 -7.454 -12.518 1.00 0.00 H new ATOM 69 N PRO A 6 -5.822 1.934 -11.110 1.00 0.00 N ATOM 70 CA PRO A 6 -5.795 3.396 -11.125 1.00 0.00 C ATOM 71 C PRO A 6 -5.094 3.989 -9.901 1.00 0.00 C ATOM 72 O PRO A 6 -5.575 3.849 -8.776 1.00 0.00 O ATOM 73 CB PRO A 6 -7.293 3.770 -11.115 1.00 0.00 C ATOM 74 CG PRO A 6 -8.039 2.468 -11.092 1.00 0.00 C ATOM 75 CD PRO A 6 -7.087 1.465 -10.546 1.00 0.00 C ATOM 0 HA PRO A 6 -5.240 3.783 -11.979 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.539 4.377 -10.244 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.556 4.356 -11.996 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.931 2.539 -10.470 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.370 2.189 -12.092 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.075 1.461 -9.456 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.329 0.452 -10.866 1.00 0.00 H new ATOM 83 N PRO A 7 -3.929 4.632 -10.091 1.00 0.00 N ATOM 84 CA PRO A 7 -3.194 5.256 -8.991 1.00 0.00 C ATOM 85 C PRO A 7 -3.914 6.467 -8.423 1.00 0.00 C ATOM 86 O PRO A 7 -4.275 7.393 -9.151 1.00 0.00 O ATOM 87 CB PRO A 7 -1.875 5.701 -9.611 1.00 0.00 C ATOM 88 CG PRO A 7 -1.790 4.995 -10.918 1.00 0.00 C ATOM 89 CD PRO A 7 -3.211 4.778 -11.367 1.00 0.00 C ATOM 0 HA PRO A 7 -3.077 4.557 -8.163 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.851 6.782 -9.747 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.033 5.441 -8.970 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.237 5.588 -11.646 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.264 4.046 -10.815 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.586 5.620 -11.949 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.308 3.890 -11.991 1.00 0.00 H new ATOM 97 N ILE A 8 -4.128 6.447 -7.128 1.00 0.00 N ATOM 98 CA ILE A 8 -4.773 7.533 -6.443 1.00 0.00 C ATOM 99 C ILE A 8 -3.706 8.481 -5.931 1.00 0.00 C ATOM 100 O ILE A 8 -2.869 8.108 -5.116 1.00 0.00 O ATOM 101 CB ILE A 8 -5.625 6.998 -5.293 1.00 0.00 C ATOM 102 CG1 ILE A 8 -6.295 5.705 -5.735 1.00 0.00 C ATOM 103 CG2 ILE A 8 -6.662 8.011 -4.887 1.00 0.00 C ATOM 104 CD1 ILE A 8 -6.974 4.948 -4.627 1.00 0.00 C ATOM 0 H ILE A 8 -3.857 5.673 -6.522 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.434 8.067 -7.125 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.988 6.805 -4.430 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.031 5.936 -6.505 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.546 5.060 -6.194 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.259 7.612 -4.067 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.168 8.928 -4.564 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.311 8.228 -5.736 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.425 4.041 -5.029 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.241 4.682 -3.866 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.749 5.572 -4.182 1.00 0.00 H new ATOM 116 N ILE A 9 -3.710 9.687 -6.443 1.00 0.00 N ATOM 117 CA ILE A 9 -2.713 10.668 -6.061 1.00 0.00 C ATOM 118 C ILE A 9 -3.027 11.315 -4.720 1.00 0.00 C ATOM 119 O ILE A 9 -3.925 12.155 -4.622 1.00 0.00 O ATOM 120 CB ILE A 9 -2.573 11.788 -7.115 1.00 0.00 C ATOM 121 CG1 ILE A 9 -2.759 11.244 -8.539 1.00 0.00 C ATOM 122 CG2 ILE A 9 -1.218 12.476 -6.971 1.00 0.00 C ATOM 123 CD1 ILE A 9 -1.657 10.313 -8.993 1.00 0.00 C ATOM 0 H ILE A 9 -4.391 10.017 -7.126 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.776 10.116 -5.986 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.361 12.521 -6.940 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.711 10.716 -8.593 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.820 12.083 -9.232 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.129 13.264 -7.719 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.134 12.910 -5.975 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.422 11.746 -7.117 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.863 9.973 -10.008 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.704 10.841 -8.974 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.609 9.453 -8.325 1.00 0.00 H new ATOM 135 N ILE A 10 -2.306 10.910 -3.681 1.00 0.00 N ATOM 136 CA ILE A 10 -2.479 11.527 -2.375 1.00 0.00 C ATOM 137 C ILE A 10 -1.698 12.831 -2.396 1.00 0.00 C ATOM 138 O ILE A 10 -0.814 12.995 -3.228 1.00 0.00 O ATOM 139 CB ILE A 10 -1.938 10.668 -1.195 1.00 0.00 C ATOM 140 CG1 ILE A 10 -2.522 9.267 -1.174 1.00 0.00 C ATOM 141 CG2 ILE A 10 -2.258 11.333 0.132 1.00 0.00 C ATOM 142 CD1 ILE A 10 -1.512 8.208 -0.837 1.00 0.00 C ATOM 0 H ILE A 10 -1.607 10.168 -3.717 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.548 11.656 -2.208 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.861 10.592 -1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.333 9.230 -0.447 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.957 9.047 -2.149 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.874 10.721 0.948 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.793 12.318 0.167 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.338 11.438 0.235 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.995 7.231 -0.839 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.712 8.219 -1.578 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.095 8.404 0.151 1.00 0.00 H new ATOM 154 N HIS A 11 -2.007 13.737 -1.496 1.00 0.00 N ATOM 155 CA HIS A 11 -1.301 14.994 -1.420 1.00 0.00 C ATOM 156 C HIS A 11 -1.133 15.357 0.046 1.00 0.00 C ATOM 157 O HIS A 11 -2.114 15.568 0.764 1.00 0.00 O ATOM 158 CB HIS A 11 -2.054 16.098 -2.176 1.00 0.00 C ATOM 159 CG HIS A 11 -1.330 17.411 -2.200 1.00 0.00 C ATOM 160 ND1 HIS A 11 -1.820 18.512 -1.540 1.00 0.00 N ATOM 161 CD2 HIS A 11 -0.162 17.739 -2.802 1.00 0.00 C ATOM 162 CE1 HIS A 11 -0.944 19.479 -1.749 1.00 0.00 C ATOM 163 NE2 HIS A 11 0.079 19.059 -2.510 1.00 0.00 N ATOM 0 H HIS A 11 -2.747 13.625 -0.803 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.323 14.896 -1.892 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.229 15.770 -3.201 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.032 16.240 -1.715 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.460 17.087 -3.397 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.039 20.481 -1.357 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.880 19.613 -2.813 1.00 0.00 H new ATOM 171 N ARG A 12 0.115 15.371 0.490 1.00 0.00 N ATOM 172 CA ARG A 12 0.442 15.691 1.866 1.00 0.00 C ATOM 173 C ARG A 12 0.041 17.125 2.198 1.00 0.00 C ATOM 174 O ARG A 12 0.764 18.074 1.888 1.00 0.00 O ATOM 175 CB ARG A 12 1.940 15.491 2.083 1.00 0.00 C ATOM 176 CG ARG A 12 2.377 15.568 3.531 1.00 0.00 C ATOM 177 CD ARG A 12 3.837 15.188 3.665 1.00 0.00 C ATOM 178 NE ARG A 12 4.325 15.322 5.036 1.00 0.00 N ATOM 179 CZ ARG A 12 5.584 15.623 5.355 1.00 0.00 C ATOM 180 NH1 ARG A 12 6.488 15.831 4.405 1.00 0.00 N ATOM 181 NH2 ARG A 12 5.939 15.711 6.629 1.00 0.00 N ATOM 0 H ARG A 12 0.925 15.161 -0.093 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.113 15.028 2.530 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.227 14.519 1.681 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.482 16.245 1.512 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.222 16.578 3.911 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.764 14.901 4.138 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.974 14.159 3.333 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.435 15.818 3.006 1.00 0.00 H new ATOM 0 HE ARG A 12 3.661 15.176 5.796 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.221 15.761 3.423 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.449 16.061 4.657 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.250 15.549 7.363 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.902 15.941 6.875 1.00 0.00 H new ATOM 195 N ALA A 13 -1.119 17.270 2.822 1.00 0.00 N ATOM 196 CA ALA A 13 -1.641 18.579 3.200 1.00 0.00 C ATOM 197 C ALA A 13 -0.986 19.090 4.480 1.00 0.00 C ATOM 198 O ALA A 13 -1.666 19.400 5.458 1.00 0.00 O ATOM 199 CB ALA A 13 -3.151 18.503 3.370 1.00 0.00 C ATOM 0 H ALA A 13 -1.723 16.490 3.080 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.404 19.284 2.403 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.535 19.483 3.652 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.608 18.191 2.431 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.394 17.780 4.149 1.00 0.00 H new ATOM 205 N GLY A 14 0.338 19.164 4.473 1.00 0.00 N ATOM 206 CA GLY A 14 1.068 19.640 5.634 1.00 0.00 C ATOM 207 C GLY A 14 1.110 18.625 6.759 1.00 0.00 C ATOM 208 O GLY A 14 1.570 18.928 7.859 1.00 0.00 O ATOM 0 H GLY A 14 0.923 18.902 3.680 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.087 19.891 5.339 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.606 20.558 5.996 1.00 0.00 H new ATOM 212 N LYS A 15 0.630 17.418 6.487 1.00 0.00 N ATOM 213 CA LYS A 15 0.616 16.368 7.494 1.00 0.00 C ATOM 214 C LYS A 15 1.164 15.057 6.935 1.00 0.00 C ATOM 215 O LYS A 15 2.365 14.801 7.012 1.00 0.00 O ATOM 216 CB LYS A 15 -0.799 16.167 8.064 1.00 0.00 C ATOM 217 CG LYS A 15 -1.921 16.383 7.055 1.00 0.00 C ATOM 218 CD LYS A 15 -3.263 15.914 7.605 1.00 0.00 C ATOM 219 CE LYS A 15 -3.797 16.856 8.675 1.00 0.00 C ATOM 220 NZ LYS A 15 -5.050 16.348 9.295 1.00 0.00 N ATOM 0 H LYS A 15 0.247 17.144 5.582 1.00 0.00 H new ATOM 0 HA LYS A 15 1.268 16.685 8.308 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.876 15.156 8.464 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.942 16.852 8.900 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.982 17.440 6.797 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.694 15.843 6.136 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.984 15.843 6.791 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.154 14.913 8.023 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.040 16.992 9.448 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.983 17.836 8.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.377 17.021 10.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.781 16.242 8.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.868 15.425 9.739 1.00 0.00 H new ATOM 234 N LYS A 16 0.296 14.251 6.334 1.00 0.00 N ATOM 235 CA LYS A 16 0.695 12.960 5.786 1.00 0.00 C ATOM 236 C LYS A 16 -0.256 12.528 4.678 1.00 0.00 C ATOM 237 O LYS A 16 -1.115 13.304 4.254 1.00 0.00 O ATOM 238 CB LYS A 16 0.708 11.908 6.899 1.00 0.00 C ATOM 239 CG LYS A 16 -0.527 11.944 7.786 1.00 0.00 C ATOM 240 CD LYS A 16 -0.331 11.127 9.048 1.00 0.00 C ATOM 241 CE LYS A 16 -1.409 11.419 10.074 1.00 0.00 C ATOM 242 NZ LYS A 16 -1.202 10.651 11.331 1.00 0.00 N ATOM 0 H LYS A 16 -0.693 14.470 6.214 1.00 0.00 H new ATOM 0 HA LYS A 16 1.696 13.056 5.364 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.794 10.918 6.451 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.593 12.056 7.517 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.755 12.976 8.052 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.384 11.560 7.233 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.341 10.066 8.800 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.648 11.345 9.475 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.418 12.486 10.298 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.385 11.173 9.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.960 10.879 12.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.219 9.632 11.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.282 10.904 11.745 1.00 0.00 H new ATOM 256 N TYR A 17 -0.088 11.296 4.201 1.00 0.00 N ATOM 257 CA TYR A 17 -0.937 10.754 3.149 1.00 0.00 C ATOM 258 C TYR A 17 -2.162 10.096 3.760 1.00 0.00 C ATOM 259 O TYR A 17 -3.001 9.543 3.056 1.00 0.00 O ATOM 260 CB TYR A 17 -0.154 9.800 2.244 1.00 0.00 C ATOM 261 CG TYR A 17 1.183 10.393 1.857 1.00 0.00 C ATOM 262 CD1 TYR A 17 1.277 11.248 0.771 1.00 0.00 C ATOM 263 CD2 TYR A 17 2.332 10.136 2.593 1.00 0.00 C ATOM 264 CE1 TYR A 17 2.480 11.828 0.420 1.00 0.00 C ATOM 265 CE2 TYR A 17 3.538 10.715 2.254 1.00 0.00 C ATOM 266 CZ TYR A 17 3.607 11.558 1.167 1.00 0.00 C ATOM 267 OH TYR A 17 4.805 12.137 0.830 1.00 0.00 O ATOM 0 H TYR A 17 0.633 10.654 4.530 1.00 0.00 H new ATOM 0 HA TYR A 17 -1.280 11.570 2.513 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.000 8.851 2.757 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.734 9.586 1.346 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.394 11.465 0.189 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.281 9.473 3.444 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.538 12.488 -0.433 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.423 10.508 2.838 1.00 0.00 H new ATOM 0 HH TYR A 17 4.667 12.771 0.095 1.00 0.00 H new ATOM 277 N GLY A 18 -2.240 10.180 5.080 1.00 0.00 N ATOM 278 CA GLY A 18 -3.373 9.681 5.832 1.00 0.00 C ATOM 279 C GLY A 18 -3.786 8.252 5.570 1.00 0.00 C ATOM 280 O GLY A 18 -4.955 7.993 5.342 1.00 0.00 O ATOM 0 H GLY A 18 -1.513 10.599 5.659 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.147 9.780 6.894 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.228 10.325 5.626 1.00 0.00 H new ATOM 284 N PHE A 19 -2.851 7.335 5.605 1.00 0.00 N ATOM 285 CA PHE A 19 -3.177 5.915 5.442 1.00 0.00 C ATOM 286 C PHE A 19 -2.045 5.004 5.888 1.00 0.00 C ATOM 287 O PHE A 19 -0.868 5.340 5.822 1.00 0.00 O ATOM 288 CB PHE A 19 -3.588 5.563 4.009 1.00 0.00 C ATOM 289 CG PHE A 19 -2.437 5.408 3.060 1.00 0.00 C ATOM 290 CD1 PHE A 19 -1.699 6.502 2.650 1.00 0.00 C ATOM 291 CD2 PHE A 19 -2.087 4.152 2.593 1.00 0.00 C ATOM 292 CE1 PHE A 19 -0.632 6.346 1.786 1.00 0.00 C ATOM 293 CE2 PHE A 19 -1.021 3.991 1.731 1.00 0.00 C ATOM 294 CZ PHE A 19 -0.293 5.089 1.327 1.00 0.00 C ATOM 0 H PHE A 19 -1.860 7.531 5.743 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.034 5.744 6.093 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.159 4.635 4.024 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.253 6.340 3.632 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.958 7.487 3.008 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.655 3.289 2.907 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.063 7.208 1.470 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.758 3.006 1.374 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.541 4.966 0.652 1.00 0.00 H new ATOM 304 N THR A 20 -2.452 3.853 6.369 1.00 0.00 N ATOM 305 CA THR A 20 -1.546 2.822 6.879 1.00 0.00 C ATOM 306 C THR A 20 -1.187 1.769 5.821 1.00 0.00 C ATOM 307 O THR A 20 -2.057 1.012 5.381 1.00 0.00 O ATOM 308 CB THR A 20 -2.198 2.125 8.093 1.00 0.00 C ATOM 309 OG1 THR A 20 -2.567 3.109 9.065 1.00 0.00 O ATOM 310 CG2 THR A 20 -1.268 1.100 8.729 1.00 0.00 C ATOM 0 H THR A 20 -3.436 3.591 6.423 1.00 0.00 H new ATOM 0 HA THR A 20 -0.620 3.319 7.167 1.00 0.00 H new ATOM 0 HB THR A 20 -3.082 1.594 7.739 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.983 2.668 9.835 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.767 0.634 9.579 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.012 0.336 7.995 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.359 1.595 9.069 1.00 0.00 H new ATOM 318 N LEU A 21 0.087 1.718 5.416 1.00 0.00 N ATOM 319 CA LEU A 21 0.532 0.723 4.438 1.00 0.00 C ATOM 320 C LEU A 21 0.948 -0.560 5.153 1.00 0.00 C ATOM 321 O LEU A 21 2.122 -0.767 5.446 1.00 0.00 O ATOM 322 CB LEU A 21 1.701 1.232 3.567 1.00 0.00 C ATOM 323 CG LEU A 21 1.731 0.699 2.133 1.00 0.00 C ATOM 324 CD1 LEU A 21 0.401 0.072 1.740 1.00 0.00 C ATOM 325 CD2 LEU A 21 2.082 1.819 1.174 1.00 0.00 C ATOM 0 H LEU A 21 0.819 2.347 5.746 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.310 0.527 3.774 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.658 2.321 3.531 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.638 0.966 4.055 1.00 0.00 H new ATOM 0 HG LEU A 21 2.493 -0.079 2.080 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.460 -0.295 0.715 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.178 -0.758 2.410 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.389 0.819 1.812 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.102 1.433 0.155 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.335 2.609 1.248 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.062 2.222 1.428 1.00 0.00 H new ATOM 337 N ARG A 22 -0.031 -1.393 5.467 1.00 0.00 N ATOM 338 CA ARG A 22 0.222 -2.658 6.149 1.00 0.00 C ATOM 339 C ARG A 22 0.978 -3.622 5.237 1.00 0.00 C ATOM 340 O ARG A 22 0.564 -3.854 4.101 1.00 0.00 O ATOM 341 CB ARG A 22 -1.099 -3.297 6.569 1.00 0.00 C ATOM 342 CG ARG A 22 -1.052 -3.974 7.927 1.00 0.00 C ATOM 343 CD ARG A 22 -1.027 -2.960 9.059 1.00 0.00 C ATOM 344 NE ARG A 22 -1.193 -3.610 10.354 1.00 0.00 N ATOM 345 CZ ARG A 22 -0.852 -3.066 11.521 1.00 0.00 C ATOM 346 NH1 ARG A 22 -0.385 -1.823 11.578 1.00 0.00 N ATOM 347 NH2 ARG A 22 -1.003 -3.764 12.638 1.00 0.00 N ATOM 0 H ARG A 22 -1.014 -1.217 5.260 1.00 0.00 H new ATOM 0 HA ARG A 22 0.829 -2.454 7.031 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.874 -2.530 6.583 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.391 -4.031 5.818 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.919 -4.624 8.040 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.168 -4.609 7.987 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.083 -2.415 9.041 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.821 -2.228 8.912 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.598 -4.546 10.367 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.285 -1.276 10.723 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.127 -1.416 12.477 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.378 -4.712 12.600 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.744 -3.353 13.535 1.00 0.00 H new ATOM 561 N VAL A 36 5.514 -10.555 -1.315 1.00 0.00 N ATOM 562 CA VAL A 36 5.497 -9.424 -0.402 1.00 0.00 C ATOM 563 C VAL A 36 4.569 -8.339 -0.934 1.00 0.00 C ATOM 564 O VAL A 36 4.938 -7.586 -1.837 1.00 0.00 O ATOM 565 CB VAL A 36 6.910 -8.836 -0.177 1.00 0.00 C ATOM 566 CG1 VAL A 36 6.902 -7.859 0.989 1.00 0.00 C ATOM 567 CG2 VAL A 36 7.928 -9.945 0.055 1.00 0.00 C ATOM 0 HA VAL A 36 5.132 -9.787 0.559 1.00 0.00 H new ATOM 0 HB VAL A 36 7.201 -8.294 -1.077 1.00 0.00 H new ATOM 0 HG11 VAL A 36 7.904 -7.455 1.132 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.210 -7.044 0.776 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.586 -8.376 1.895 1.00 0.00 H new ATOM 0 HG21 VAL A 36 8.914 -9.507 0.211 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.644 -10.521 0.935 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.956 -10.601 -0.815 1.00 0.00 H new ATOM 577 N HIS A 37 3.364 -8.283 -0.387 1.00 0.00 N ATOM 578 CA HIS A 37 2.381 -7.298 -0.807 1.00 0.00 C ATOM 579 C HIS A 37 2.103 -6.319 0.319 1.00 0.00 C ATOM 580 O HIS A 37 2.652 -6.446 1.417 1.00 0.00 O ATOM 581 CB HIS A 37 1.067 -7.967 -1.227 1.00 0.00 C ATOM 582 CG HIS A 37 1.162 -8.796 -2.470 1.00 0.00 C ATOM 583 ND1 HIS A 37 1.851 -8.364 -3.576 1.00 0.00 N ATOM 584 CD2 HIS A 37 0.630 -10.013 -2.731 1.00 0.00 C ATOM 585 CE1 HIS A 37 1.729 -9.322 -4.476 1.00 0.00 C ATOM 586 NE2 HIS A 37 0.996 -10.343 -4.010 1.00 0.00 N ATOM 0 H HIS A 37 3.044 -8.910 0.351 1.00 0.00 H new ATOM 0 HA HIS A 37 2.793 -6.767 -1.665 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.718 -8.599 -0.410 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.313 -7.195 -1.377 1.00 0.00 H new ATOM 0 HD2 HIS A 37 0.031 -10.610 -2.059 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.165 -9.288 -5.464 1.00 0.00 H new ATOM 0 HE2 HIS A 37 0.757 -11.199 -4.510 1.00 0.00 H new ATOM 594 N HIS A 38 1.203 -5.382 0.056 1.00 0.00 N ATOM 595 CA HIS A 38 0.833 -4.363 1.026 1.00 0.00 C ATOM 596 C HIS A 38 -0.612 -3.965 0.792 1.00 0.00 C ATOM 597 O HIS A 38 -1.114 -4.057 -0.330 1.00 0.00 O ATOM 598 CB HIS A 38 1.726 -3.117 0.904 1.00 0.00 C ATOM 599 CG HIS A 38 3.187 -3.392 1.053 1.00 0.00 C ATOM 600 ND1 HIS A 38 3.749 -3.649 2.275 1.00 0.00 N ATOM 601 CD2 HIS A 38 4.143 -3.469 0.103 1.00 0.00 C ATOM 602 CE1 HIS A 38 5.025 -3.885 2.040 1.00 0.00 C ATOM 603 NE2 HIS A 38 5.314 -3.785 0.739 1.00 0.00 N ATOM 0 H HIS A 38 0.710 -5.307 -0.834 1.00 0.00 H new ATOM 0 HA HIS A 38 0.964 -4.776 2.026 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.552 -2.653 -0.067 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.425 -2.393 1.661 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.010 -3.311 -0.957 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.748 -4.129 2.805 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.227 -3.918 0.305 1.00 0.00 H new ATOM 611 N MET A 39 -1.274 -3.496 1.835 1.00 0.00 N ATOM 612 CA MET A 39 -2.673 -3.105 1.736 1.00 0.00 C ATOM 613 C MET A 39 -2.965 -1.970 2.696 1.00 0.00 C ATOM 614 O MET A 39 -2.381 -1.895 3.780 1.00 0.00 O ATOM 615 CB MET A 39 -3.604 -4.281 2.078 1.00 0.00 C ATOM 616 CG MET A 39 -3.561 -5.431 1.082 1.00 0.00 C ATOM 617 SD MET A 39 -5.150 -6.269 0.908 1.00 0.00 S ATOM 618 CE MET A 39 -5.390 -6.901 2.568 1.00 0.00 C ATOM 0 H MET A 39 -0.866 -3.376 2.762 1.00 0.00 H new ATOM 0 HA MET A 39 -2.854 -2.789 0.709 1.00 0.00 H new ATOM 0 HB2 MET A 39 -3.340 -4.662 3.065 1.00 0.00 H new ATOM 0 HB3 MET A 39 -4.627 -3.911 2.142 1.00 0.00 H new ATOM 0 HG2 MET A 39 -3.248 -5.051 0.109 1.00 0.00 H new ATOM 0 HG3 MET A 39 -2.808 -6.152 1.400 1.00 0.00 H new ATOM 0 HE1 MET A 39 -6.278 -7.533 2.592 1.00 0.00 H new ATOM 0 HE2 MET A 39 -4.520 -7.487 2.864 1.00 0.00 H new ATOM 0 HE3 MET A 39 -5.519 -6.068 3.259 1.00 0.00 H new ATOM 628 N VAL A 40 -3.852 -1.076 2.288 1.00 0.00 N ATOM 629 CA VAL A 40 -4.224 0.045 3.126 1.00 0.00 C ATOM 630 C VAL A 40 -5.108 -0.438 4.273 1.00 0.00 C ATOM 631 O VAL A 40 -6.294 -0.737 4.104 1.00 0.00 O ATOM 632 CB VAL A 40 -4.908 1.177 2.326 1.00 0.00 C ATOM 633 CG1 VAL A 40 -6.061 0.649 1.492 1.00 0.00 C ATOM 634 CG2 VAL A 40 -5.379 2.278 3.262 1.00 0.00 C ATOM 0 H VAL A 40 -4.324 -1.107 1.384 1.00 0.00 H new ATOM 0 HA VAL A 40 -3.310 0.473 3.538 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.171 1.595 1.640 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -6.519 1.471 0.943 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -5.690 -0.096 0.788 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -6.803 0.191 2.146 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -5.858 3.067 2.683 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.093 1.868 3.976 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.524 2.690 3.799 1.00 0.00 H new ATOM 644 N TRP A 41 -4.494 -0.528 5.434 1.00 0.00 N ATOM 645 CA TRP A 41 -5.159 -0.995 6.637 1.00 0.00 C ATOM 646 C TRP A 41 -6.165 0.014 7.141 1.00 0.00 C ATOM 647 O TRP A 41 -7.265 -0.334 7.568 1.00 0.00 O ATOM 648 CB TRP A 41 -4.122 -1.244 7.716 1.00 0.00 C ATOM 649 CG TRP A 41 -4.511 -2.316 8.673 1.00 0.00 C ATOM 650 CD1 TRP A 41 -4.434 -2.253 10.028 1.00 0.00 C ATOM 651 CD2 TRP A 41 -5.047 -3.607 8.355 1.00 0.00 C ATOM 652 NE1 TRP A 41 -4.873 -3.427 10.579 1.00 0.00 N ATOM 653 CE2 TRP A 41 -5.263 -4.275 9.572 1.00 0.00 C ATOM 654 CE3 TRP A 41 -5.361 -4.263 7.160 1.00 0.00 C ATOM 655 CZ2 TRP A 41 -5.782 -5.568 9.629 1.00 0.00 C ATOM 656 CZ3 TRP A 41 -5.880 -5.540 7.220 1.00 0.00 C ATOM 657 CH2 TRP A 41 -6.086 -6.181 8.448 1.00 0.00 C ATOM 0 H TRP A 41 -3.515 -0.279 5.573 1.00 0.00 H new ATOM 0 HA TRP A 41 -5.690 -1.916 6.396 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.176 -1.513 7.246 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -3.952 -0.319 8.267 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.078 -1.401 10.589 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -4.905 -3.638 11.576 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -5.200 -3.779 6.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -5.938 -6.067 10.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -6.132 -6.054 6.304 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -6.494 -7.181 8.461 1.00 0.00 H new ATOM 668 N HIS A 42 -5.778 1.264 7.068 1.00 0.00 N ATOM 669 CA HIS A 42 -6.617 2.349 7.535 1.00 0.00 C ATOM 670 C HIS A 42 -6.230 3.629 6.848 1.00 0.00 C ATOM 671 O HIS A 42 -5.051 3.949 6.754 1.00 0.00 O ATOM 672 CB HIS A 42 -6.431 2.529 9.038 1.00 0.00 C ATOM 673 CG HIS A 42 -7.649 3.019 9.759 1.00 0.00 C ATOM 674 ND1 HIS A 42 -8.387 2.189 10.567 1.00 0.00 N ATOM 675 CD2 HIS A 42 -8.204 4.258 9.773 1.00 0.00 C ATOM 676 CE1 HIS A 42 -9.364 2.934 11.054 1.00 0.00 C ATOM 677 NE2 HIS A 42 -9.292 4.192 10.601 1.00 0.00 N ATOM 0 H HIS A 42 -4.880 1.560 6.687 1.00 0.00 H new ATOM 0 HA HIS A 42 -7.657 2.110 7.311 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -6.127 1.576 9.471 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -5.615 3.232 9.209 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -7.855 5.127 9.235 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -10.124 2.574 11.731 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -9.928 4.956 10.830 1.00 0.00 H new ATOM 685 N VAL A 43 -7.212 4.341 6.346 1.00 0.00 N ATOM 686 CA VAL A 43 -6.951 5.597 5.689 1.00 0.00 C ATOM 687 C VAL A 43 -7.829 6.697 6.279 1.00 0.00 C ATOM 688 O VAL A 43 -9.053 6.575 6.372 1.00 0.00 O ATOM 689 CB VAL A 43 -7.119 5.487 4.161 1.00 0.00 C ATOM 690 CG1 VAL A 43 -8.470 4.934 3.798 1.00 0.00 C ATOM 691 CG2 VAL A 43 -6.900 6.820 3.484 1.00 0.00 C ATOM 0 H VAL A 43 -8.195 4.072 6.380 1.00 0.00 H new ATOM 0 HA VAL A 43 -5.910 5.864 5.868 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.357 4.794 3.804 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -8.557 4.869 2.713 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -8.585 3.941 4.232 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -9.248 5.591 4.186 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -7.026 6.706 2.407 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -7.625 7.542 3.860 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.891 7.174 3.696 1.00 0.00 H new ATOM 701 N GLU A 44 -7.163 7.750 6.709 1.00 0.00 N ATOM 702 CA GLU A 44 -7.791 8.891 7.329 1.00 0.00 C ATOM 703 C GLU A 44 -8.699 9.639 6.365 1.00 0.00 C ATOM 704 O GLU A 44 -8.241 10.242 5.393 1.00 0.00 O ATOM 705 CB GLU A 44 -6.707 9.807 7.862 1.00 0.00 C ATOM 706 CG GLU A 44 -6.064 9.283 9.131 1.00 0.00 C ATOM 707 CD GLU A 44 -4.775 9.988 9.463 1.00 0.00 C ATOM 708 OE1 GLU A 44 -3.721 9.565 8.956 1.00 0.00 O ATOM 709 OE2 GLU A 44 -4.812 10.959 10.243 1.00 0.00 O ATOM 0 H GLU A 44 -6.149 7.834 6.634 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.425 8.542 8.144 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -5.940 9.937 7.099 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.133 10.791 8.056 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -6.761 9.399 9.961 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.872 8.216 9.022 1.00 0.00 H new ATOM 716 N ASP A 45 -9.988 9.612 6.658 1.00 0.00 N ATOM 717 CA ASP A 45 -10.992 10.280 5.842 1.00 0.00 C ATOM 718 C ASP A 45 -11.098 11.757 6.220 1.00 0.00 C ATOM 719 O ASP A 45 -12.193 12.301 6.371 1.00 0.00 O ATOM 720 CB ASP A 45 -12.345 9.582 6.017 1.00 0.00 C ATOM 721 CG ASP A 45 -12.794 9.537 7.464 1.00 0.00 C ATOM 722 OD1 ASP A 45 -12.100 8.898 8.291 1.00 0.00 O ATOM 723 OD2 ASP A 45 -13.837 10.142 7.787 1.00 0.00 O ATOM 0 H ASP A 45 -10.370 9.126 7.469 1.00 0.00 H new ATOM 0 HA ASP A 45 -10.694 10.221 4.795 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -13.097 10.101 5.423 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -12.278 8.566 5.629 1.00 0.00 H new ATOM 728 N GLY A 46 -9.953 12.410 6.355 1.00 0.00 N ATOM 729 CA GLY A 46 -9.947 13.808 6.728 1.00 0.00 C ATOM 730 C GLY A 46 -9.303 14.708 5.695 1.00 0.00 C ATOM 731 O GLY A 46 -9.271 15.925 5.873 1.00 0.00 O ATOM 0 H GLY A 46 -9.031 11.998 6.213 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -10.973 14.136 6.894 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -9.419 13.920 7.675 1.00 0.00 H new ATOM 735 N GLY A 47 -8.776 14.136 4.617 1.00 0.00 N ATOM 736 CA GLY A 47 -8.154 14.971 3.608 1.00 0.00 C ATOM 737 C GLY A 47 -7.254 14.231 2.631 1.00 0.00 C ATOM 738 O GLY A 47 -7.479 14.298 1.424 1.00 0.00 O ATOM 0 H GLY A 47 -8.768 13.134 4.427 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -8.937 15.479 3.045 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -7.568 15.743 4.107 1.00 0.00 H new ATOM 742 N PRO A 48 -6.203 13.549 3.119 1.00 0.00 N ATOM 743 CA PRO A 48 -5.237 12.818 2.267 1.00 0.00 C ATOM 744 C PRO A 48 -5.813 11.700 1.372 1.00 0.00 C ATOM 745 O PRO A 48 -6.796 11.894 0.652 1.00 0.00 O ATOM 746 CB PRO A 48 -4.284 12.222 3.294 1.00 0.00 C ATOM 747 CG PRO A 48 -4.363 13.134 4.454 1.00 0.00 C ATOM 748 CD PRO A 48 -5.808 13.479 4.543 1.00 0.00 C ATOM 0 HA PRO A 48 -4.801 13.498 1.535 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -4.579 11.209 3.566 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -3.268 12.164 2.904 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -4.011 12.651 5.366 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -3.749 14.022 4.306 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -6.374 12.722 5.085 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -5.969 14.427 5.057 1.00 0.00 H new ATOM 756 N ALA A 49 -5.164 10.526 1.431 1.00 0.00 N ATOM 757 CA ALA A 49 -5.505 9.359 0.612 1.00 0.00 C ATOM 758 C ALA A 49 -7.006 9.076 0.509 1.00 0.00 C ATOM 759 O ALA A 49 -7.497 8.776 -0.577 1.00 0.00 O ATOM 760 CB ALA A 49 -4.747 8.123 1.116 1.00 0.00 C ATOM 0 H ALA A 49 -4.377 10.362 2.059 1.00 0.00 H new ATOM 0 HA ALA A 49 -5.190 9.599 -0.404 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -5.007 7.261 0.501 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -3.674 8.303 1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -5.021 7.925 2.152 1.00 0.00 H new ATOM 766 N SER A 50 -7.740 9.215 1.605 1.00 0.00 N ATOM 767 CA SER A 50 -9.173 8.928 1.596 1.00 0.00 C ATOM 768 C SER A 50 -9.936 9.806 0.607 1.00 0.00 C ATOM 769 O SER A 50 -10.570 9.301 -0.321 1.00 0.00 O ATOM 770 CB SER A 50 -9.752 9.108 2.988 1.00 0.00 C ATOM 771 OG SER A 50 -9.868 7.869 3.667 1.00 0.00 O ATOM 0 H SER A 50 -7.373 9.522 2.506 1.00 0.00 H new ATOM 0 HA SER A 50 -9.289 7.893 1.276 1.00 0.00 H new ATOM 0 HB2 SER A 50 -9.116 9.781 3.563 1.00 0.00 H new ATOM 0 HB3 SER A 50 -10.733 9.578 2.917 1.00 0.00 H new ATOM 0 HG SER A 50 -10.242 8.019 4.560 1.00 0.00 H new ATOM 777 N GLU A 51 -9.867 11.119 0.809 1.00 0.00 N ATOM 778 CA GLU A 51 -10.567 12.071 -0.049 1.00 0.00 C ATOM 779 C GLU A 51 -10.039 12.003 -1.467 1.00 0.00 C ATOM 780 O GLU A 51 -10.756 12.291 -2.427 1.00 0.00 O ATOM 781 CB GLU A 51 -10.419 13.482 0.497 1.00 0.00 C ATOM 782 CG GLU A 51 -10.779 13.580 1.963 1.00 0.00 C ATOM 783 CD GLU A 51 -11.526 14.851 2.291 1.00 0.00 C ATOM 784 OE1 GLU A 51 -11.055 15.940 1.901 1.00 0.00 O ATOM 785 OE2 GLU A 51 -12.585 14.766 2.943 1.00 0.00 O ATOM 0 H GLU A 51 -9.331 11.549 1.563 1.00 0.00 H new ATOM 0 HA GLU A 51 -11.624 11.807 -0.061 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -9.391 13.816 0.356 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -11.055 14.157 -0.075 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -11.389 12.721 2.242 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -9.869 13.532 2.561 1.00 0.00 H new ATOM 792 N ALA A 52 -8.775 11.628 -1.578 1.00 0.00 N ATOM 793 CA ALA A 52 -8.129 11.491 -2.868 1.00 0.00 C ATOM 794 C ALA A 52 -8.828 10.416 -3.687 1.00 0.00 C ATOM 795 O ALA A 52 -8.862 10.479 -4.915 1.00 0.00 O ATOM 796 CB ALA A 52 -6.661 11.151 -2.684 1.00 0.00 C ATOM 0 H ALA A 52 -8.174 11.412 -0.782 1.00 0.00 H new ATOM 0 HA ALA A 52 -8.199 12.438 -3.404 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -6.186 11.050 -3.660 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.171 11.946 -2.122 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -6.571 10.212 -2.138 1.00 0.00 H new ATOM 802 N GLY A 53 -9.392 9.430 -2.992 1.00 0.00 N ATOM 803 CA GLY A 53 -10.094 8.360 -3.660 1.00 0.00 C ATOM 804 C GLY A 53 -9.752 6.994 -3.099 1.00 0.00 C ATOM 805 O GLY A 53 -10.385 6.002 -3.457 1.00 0.00 O ATOM 0 H GLY A 53 -9.372 9.358 -1.975 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -11.168 8.525 -3.572 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -9.854 8.382 -4.723 1.00 0.00 H new ATOM 809 N LEU A 54 -8.747 6.931 -2.234 1.00 0.00 N ATOM 810 CA LEU A 54 -8.336 5.663 -1.645 1.00 0.00 C ATOM 811 C LEU A 54 -9.394 5.122 -0.699 1.00 0.00 C ATOM 812 O LEU A 54 -9.736 5.747 0.305 1.00 0.00 O ATOM 813 CB LEU A 54 -7.001 5.790 -0.908 1.00 0.00 C ATOM 814 CG LEU A 54 -6.095 4.560 -0.981 1.00 0.00 C ATOM 815 CD1 LEU A 54 -4.821 4.779 -0.190 1.00 0.00 C ATOM 816 CD2 LEU A 54 -6.810 3.333 -0.474 1.00 0.00 C ATOM 0 H LEU A 54 -8.204 7.738 -1.926 1.00 0.00 H new ATOM 0 HA LEU A 54 -8.211 4.961 -2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -6.460 6.644 -1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -7.203 6.011 0.140 1.00 0.00 H new ATOM 0 HG LEU A 54 -5.834 4.404 -2.028 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -4.194 3.890 -0.257 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -4.283 5.635 -0.597 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -5.069 4.969 0.854 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -6.144 2.472 -0.536 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -7.107 3.488 0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -7.696 3.151 -1.082 1.00 0.00 H new ATOM 828 N ARG A 55 -9.917 3.962 -1.044 1.00 0.00 N ATOM 829 CA ARG A 55 -10.914 3.302 -0.224 1.00 0.00 C ATOM 830 C ARG A 55 -10.232 2.333 0.735 1.00 0.00 C ATOM 831 O ARG A 55 -9.481 1.460 0.300 1.00 0.00 O ATOM 832 CB ARG A 55 -11.951 2.568 -1.093 1.00 0.00 C ATOM 833 CG ARG A 55 -11.368 1.520 -2.034 1.00 0.00 C ATOM 834 CD ARG A 55 -11.609 0.107 -1.521 1.00 0.00 C ATOM 835 NE ARG A 55 -13.023 -0.265 -1.565 1.00 0.00 N ATOM 836 CZ ARG A 55 -13.513 -1.400 -1.067 1.00 0.00 C ATOM 837 NH1 ARG A 55 -12.710 -2.284 -0.485 1.00 0.00 N ATOM 838 NH2 ARG A 55 -14.814 -1.656 -1.155 1.00 0.00 N ATOM 0 H ARG A 55 -9.666 3.454 -1.892 1.00 0.00 H new ATOM 0 HA ARG A 55 -11.445 4.059 0.353 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.676 2.085 -0.438 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.496 3.304 -1.684 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.815 1.630 -3.022 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.297 1.688 -2.148 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.031 -0.598 -2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.246 0.028 -0.496 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.675 0.385 -2.004 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.710 -2.097 -0.416 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -13.094 -3.150 -0.107 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -15.437 -0.984 -1.603 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.190 -2.524 -0.774 1.00 0.00 H new ATOM 852 N GLN A 56 -10.430 2.529 2.035 1.00 0.00 N ATOM 853 CA GLN A 56 -9.859 1.628 3.028 1.00 0.00 C ATOM 854 C GLN A 56 -10.181 0.179 2.672 1.00 0.00 C ATOM 855 O GLN A 56 -11.314 -0.143 2.314 1.00 0.00 O ATOM 856 CB GLN A 56 -10.389 1.958 4.414 1.00 0.00 C ATOM 857 CG GLN A 56 -9.681 1.229 5.514 1.00 0.00 C ATOM 858 CD GLN A 56 -9.867 1.884 6.866 1.00 0.00 C ATOM 859 OE1 GLN A 56 -9.951 3.108 6.970 1.00 0.00 O ATOM 860 NE2 GLN A 56 -9.928 1.073 7.907 1.00 0.00 N ATOM 0 H GLN A 56 -10.977 3.298 2.422 1.00 0.00 H new ATOM 0 HA GLN A 56 -8.777 1.758 3.031 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -10.298 3.031 4.583 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -11.451 1.718 4.455 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -10.047 0.203 5.559 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -8.617 1.178 5.284 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -9.854 0.065 7.773 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -10.049 1.455 8.845 1.00 0.00 H new ATOM 869 N GLY A 57 -9.180 -0.678 2.771 1.00 0.00 N ATOM 870 CA GLY A 57 -9.368 -2.072 2.430 1.00 0.00 C ATOM 871 C GLY A 57 -9.138 -2.311 0.952 1.00 0.00 C ATOM 872 O GLY A 57 -10.036 -2.750 0.235 1.00 0.00 O ATOM 0 H GLY A 57 -8.239 -0.434 3.081 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -8.681 -2.687 3.012 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -10.378 -2.382 2.698 1.00 0.00 H new ATOM 876 N ASP A 58 -7.932 -1.991 0.500 1.00 0.00 N ATOM 877 CA ASP A 58 -7.548 -2.164 -0.898 1.00 0.00 C ATOM 878 C ASP A 58 -6.102 -2.612 -0.980 1.00 0.00 C ATOM 879 O ASP A 58 -5.276 -2.242 -0.138 1.00 0.00 O ATOM 880 CB ASP A 58 -7.741 -0.869 -1.687 1.00 0.00 C ATOM 881 CG ASP A 58 -8.161 -1.142 -3.117 1.00 0.00 C ATOM 882 OD1 ASP A 58 -7.624 -2.092 -3.721 1.00 0.00 O ATOM 883 OD2 ASP A 58 -9.040 -0.419 -3.636 1.00 0.00 O ATOM 0 H ASP A 58 -7.194 -1.605 1.089 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.190 -2.926 -1.339 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.495 -0.253 -1.197 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -6.812 -0.298 -1.683 1.00 0.00 H new ATOM 888 N LEU A 59 -5.799 -3.410 -1.986 1.00 0.00 N ATOM 889 CA LEU A 59 -4.454 -3.918 -2.173 1.00 0.00 C ATOM 890 C LEU A 59 -3.669 -3.009 -3.103 1.00 0.00 C ATOM 891 O LEU A 59 -4.148 -2.631 -4.173 1.00 0.00 O ATOM 892 CB LEU A 59 -4.490 -5.348 -2.729 1.00 0.00 C ATOM 893 CG LEU A 59 -3.164 -5.864 -3.306 1.00 0.00 C ATOM 894 CD1 LEU A 59 -2.228 -6.309 -2.194 1.00 0.00 C ATOM 895 CD2 LEU A 59 -3.412 -7.002 -4.286 1.00 0.00 C ATOM 0 H LEU A 59 -6.469 -3.721 -2.689 1.00 0.00 H new ATOM 0 HA LEU A 59 -3.956 -3.938 -1.204 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -4.807 -6.021 -1.933 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -5.250 -5.397 -3.509 1.00 0.00 H new ATOM 0 HG LEU A 59 -2.687 -5.045 -3.845 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.295 -6.671 -2.627 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.020 -5.466 -1.535 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -2.697 -7.110 -1.622 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -2.460 -7.354 -4.684 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.916 -7.821 -3.773 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.038 -6.647 -5.105 1.00 0.00 H new ATOM 907 N ILE A 60 -2.468 -2.654 -2.684 1.00 0.00 N ATOM 908 CA ILE A 60 -1.612 -1.794 -3.475 1.00 0.00 C ATOM 909 C ILE A 60 -0.767 -2.650 -4.406 1.00 0.00 C ATOM 910 O ILE A 60 -0.104 -3.586 -3.969 1.00 0.00 O ATOM 911 CB ILE A 60 -0.701 -0.907 -2.591 1.00 0.00 C ATOM 912 CG1 ILE A 60 -1.526 0.105 -1.792 1.00 0.00 C ATOM 913 CG2 ILE A 60 0.321 -0.170 -3.445 1.00 0.00 C ATOM 914 CD1 ILE A 60 -2.220 -0.466 -0.577 1.00 0.00 C ATOM 0 H ILE A 60 -2.063 -2.951 -1.796 1.00 0.00 H new ATOM 0 HA ILE A 60 -2.247 -1.124 -4.055 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.179 -1.562 -1.893 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -0.871 0.916 -1.472 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.277 0.542 -2.450 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.952 0.448 -2.806 1.00 0.00 H new ATOM 0 HG22 ILE A 60 0.940 -0.893 -3.976 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -0.196 0.463 -4.166 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -2.780 0.322 -0.074 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -2.904 -1.256 -0.887 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -1.477 -0.877 0.107 1.00 0.00 H new ATOM 926 N THR A 61 -0.835 -2.352 -5.685 1.00 0.00 N ATOM 927 CA THR A 61 -0.088 -3.096 -6.677 1.00 0.00 C ATOM 928 C THR A 61 1.155 -2.323 -7.112 1.00 0.00 C ATOM 929 O THR A 61 2.239 -2.893 -7.279 1.00 0.00 O ATOM 930 CB THR A 61 -0.983 -3.401 -7.896 1.00 0.00 C ATOM 931 OG1 THR A 61 -1.244 -2.201 -8.636 1.00 0.00 O ATOM 932 CG2 THR A 61 -2.308 -3.998 -7.445 1.00 0.00 C ATOM 0 H THR A 61 -1.403 -1.595 -6.065 1.00 0.00 H new ATOM 0 HA THR A 61 0.235 -4.037 -6.231 1.00 0.00 H new ATOM 0 HB THR A 61 -0.458 -4.115 -8.530 1.00 0.00 H new ATOM 0 HG1 THR A 61 -0.506 -2.033 -9.258 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.928 -4.208 -8.317 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.123 -4.924 -6.900 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.823 -3.291 -6.795 1.00 0.00 H new ATOM 940 N HIS A 62 0.997 -1.015 -7.263 1.00 0.00 N ATOM 941 CA HIS A 62 2.086 -0.149 -7.691 1.00 0.00 C ATOM 942 C HIS A 62 2.065 1.158 -6.917 1.00 0.00 C ATOM 943 O HIS A 62 1.035 1.547 -6.363 1.00 0.00 O ATOM 944 CB HIS A 62 1.966 0.165 -9.186 1.00 0.00 C ATOM 945 CG HIS A 62 2.094 -1.030 -10.084 1.00 0.00 C ATOM 946 ND1 HIS A 62 0.991 -1.753 -10.480 1.00 0.00 N ATOM 947 CD2 HIS A 62 3.202 -1.582 -10.632 1.00 0.00 C ATOM 948 CE1 HIS A 62 1.452 -2.721 -11.255 1.00 0.00 C ATOM 949 NE2 HIS A 62 2.785 -2.657 -11.377 1.00 0.00 N ATOM 0 H HIS A 62 0.117 -0.528 -7.094 1.00 0.00 H new ATOM 0 HA HIS A 62 3.022 -0.673 -7.499 1.00 0.00 H new ATOM 0 HB2 HIS A 62 1.002 0.639 -9.369 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.734 0.890 -9.455 1.00 0.00 H new ATOM 0 HD2 HIS A 62 4.219 -1.242 -10.507 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.833 -3.468 -11.729 1.00 0.00 H new ATOM 0 HE2 HIS A 62 3.376 -3.286 -11.920 1.00 0.00 H new ATOM 957 N VAL A 63 3.202 1.828 -6.874 1.00 0.00 N ATOM 958 CA VAL A 63 3.305 3.106 -6.203 1.00 0.00 C ATOM 959 C VAL A 63 4.213 4.039 -6.996 1.00 0.00 C ATOM 960 O VAL A 63 5.416 3.807 -7.114 1.00 0.00 O ATOM 961 CB VAL A 63 3.811 2.959 -4.746 1.00 0.00 C ATOM 962 CG1 VAL A 63 5.181 2.296 -4.680 1.00 0.00 C ATOM 963 CG2 VAL A 63 3.829 4.313 -4.047 1.00 0.00 C ATOM 0 H VAL A 63 4.071 1.504 -7.299 1.00 0.00 H new ATOM 0 HA VAL A 63 2.305 3.536 -6.152 1.00 0.00 H new ATOM 0 HB VAL A 63 3.113 2.305 -4.223 1.00 0.00 H new ATOM 0 HG11 VAL A 63 5.496 2.214 -3.640 1.00 0.00 H new ATOM 0 HG12 VAL A 63 5.125 1.301 -5.122 1.00 0.00 H new ATOM 0 HG13 VAL A 63 5.903 2.898 -5.231 1.00 0.00 H new ATOM 0 HG21 VAL A 63 4.187 4.190 -3.025 1.00 0.00 H new ATOM 0 HG22 VAL A 63 4.492 4.991 -4.585 1.00 0.00 H new ATOM 0 HG23 VAL A 63 2.821 4.728 -4.031 1.00 0.00 H new ATOM 973 N ASN A 64 3.610 5.062 -7.585 1.00 0.00 N ATOM 974 CA ASN A 64 4.344 6.050 -8.369 1.00 0.00 C ATOM 975 C ASN A 64 5.072 5.393 -9.537 1.00 0.00 C ATOM 976 O ASN A 64 6.160 5.822 -9.929 1.00 0.00 O ATOM 977 CB ASN A 64 5.343 6.780 -7.475 1.00 0.00 C ATOM 978 CG ASN A 64 5.430 8.261 -7.778 1.00 0.00 C ATOM 979 OD1 ASN A 64 4.469 8.869 -8.250 1.00 0.00 O ATOM 980 ND2 ASN A 64 6.583 8.848 -7.504 1.00 0.00 N ATOM 0 H ASN A 64 2.605 5.232 -7.535 1.00 0.00 H new ATOM 0 HA ASN A 64 3.629 6.766 -8.775 1.00 0.00 H new ATOM 0 HB2 ASN A 64 5.057 6.644 -6.432 1.00 0.00 H new ATOM 0 HB3 ASN A 64 6.328 6.331 -7.597 1.00 0.00 H new ATOM 0 HD21 ASN A 64 6.703 9.845 -7.683 1.00 0.00 H new ATOM 0 HD22 ASN A 64 7.352 8.304 -7.113 1.00 0.00 H new ATOM 987 N GLY A 65 4.467 4.352 -10.092 1.00 0.00 N ATOM 988 CA GLY A 65 5.074 3.650 -11.205 1.00 0.00 C ATOM 989 C GLY A 65 6.209 2.755 -10.764 1.00 0.00 C ATOM 990 O GLY A 65 7.257 2.689 -11.409 1.00 0.00 O ATOM 0 H GLY A 65 3.566 3.981 -9.791 1.00 0.00 H new ATOM 0 HA2 GLY A 65 4.317 3.051 -11.711 1.00 0.00 H new ATOM 0 HA3 GLY A 65 5.445 4.374 -11.930 1.00 0.00 H new ATOM 994 N GLU A 66 5.989 2.064 -9.663 1.00 0.00 N ATOM 995 CA GLU A 66 6.956 1.173 -9.090 1.00 0.00 C ATOM 996 C GLU A 66 6.227 0.065 -8.336 1.00 0.00 C ATOM 997 O GLU A 66 5.614 0.314 -7.299 1.00 0.00 O ATOM 998 CB GLU A 66 7.823 1.969 -8.131 1.00 0.00 C ATOM 999 CG GLU A 66 9.184 1.351 -7.840 1.00 0.00 C ATOM 1000 CD GLU A 66 9.907 0.863 -9.081 1.00 0.00 C ATOM 1001 OE1 GLU A 66 10.459 1.701 -9.825 1.00 0.00 O ATOM 1002 OE2 GLU A 66 9.951 -0.366 -9.299 1.00 0.00 O ATOM 0 H GLU A 66 5.115 2.113 -9.139 1.00 0.00 H new ATOM 0 HA GLU A 66 7.577 0.725 -9.866 1.00 0.00 H new ATOM 0 HB2 GLU A 66 7.973 2.967 -8.542 1.00 0.00 H new ATOM 0 HB3 GLU A 66 7.285 2.089 -7.191 1.00 0.00 H new ATOM 0 HG2 GLU A 66 9.807 2.087 -7.333 1.00 0.00 H new ATOM 0 HG3 GLU A 66 9.055 0.515 -7.153 1.00 0.00 H new ATOM 1009 N PRO A 67 6.218 -1.150 -8.903 1.00 0.00 N ATOM 1010 CA PRO A 67 5.587 -2.313 -8.301 1.00 0.00 C ATOM 1011 C PRO A 67 6.032 -2.488 -6.866 1.00 0.00 C ATOM 1012 O PRO A 67 7.223 -2.492 -6.554 1.00 0.00 O ATOM 1013 CB PRO A 67 6.055 -3.497 -9.162 1.00 0.00 C ATOM 1014 CG PRO A 67 7.081 -2.943 -10.090 1.00 0.00 C ATOM 1015 CD PRO A 67 6.819 -1.468 -10.181 1.00 0.00 C ATOM 0 HA PRO A 67 4.501 -2.223 -8.274 1.00 0.00 H new ATOM 0 HB2 PRO A 67 6.475 -4.289 -8.542 1.00 0.00 H new ATOM 0 HB3 PRO A 67 5.222 -3.932 -9.714 1.00 0.00 H new ATOM 0 HG2 PRO A 67 8.087 -3.136 -9.717 1.00 0.00 H new ATOM 0 HG3 PRO A 67 7.010 -3.411 -11.072 1.00 0.00 H new ATOM 0 HD2 PRO A 67 7.739 -0.906 -10.342 1.00 0.00 H new ATOM 0 HD3 PRO A 67 6.151 -1.230 -11.009 1.00 0.00 H new ATOM 1023 N VAL A 68 5.060 -2.633 -6.005 1.00 0.00 N ATOM 1024 CA VAL A 68 5.312 -2.791 -4.579 1.00 0.00 C ATOM 1025 C VAL A 68 5.561 -4.244 -4.277 1.00 0.00 C ATOM 1026 O VAL A 68 6.013 -4.622 -3.200 1.00 0.00 O ATOM 1027 CB VAL A 68 4.143 -2.273 -3.722 1.00 0.00 C ATOM 1028 CG1 VAL A 68 3.846 -0.818 -4.047 1.00 0.00 C ATOM 1029 CG2 VAL A 68 2.905 -3.131 -3.916 1.00 0.00 C ATOM 0 H VAL A 68 4.073 -2.646 -6.261 1.00 0.00 H new ATOM 0 HA VAL A 68 6.189 -2.196 -4.326 1.00 0.00 H new ATOM 0 HB VAL A 68 4.436 -2.338 -2.674 1.00 0.00 H new ATOM 0 HG11 VAL A 68 3.017 -0.470 -3.431 1.00 0.00 H new ATOM 0 HG12 VAL A 68 4.729 -0.212 -3.843 1.00 0.00 H new ATOM 0 HG13 VAL A 68 3.579 -0.728 -5.100 1.00 0.00 H new ATOM 0 HG21 VAL A 68 2.094 -2.744 -3.300 1.00 0.00 H new ATOM 0 HG22 VAL A 68 2.607 -3.108 -4.964 1.00 0.00 H new ATOM 0 HG23 VAL A 68 3.125 -4.158 -3.624 1.00 0.00 H new ATOM 1039 N HIS A 69 5.226 -5.030 -5.266 1.00 0.00 N ATOM 1040 CA HIS A 69 5.366 -6.449 -5.255 1.00 0.00 C ATOM 1041 C HIS A 69 6.814 -6.850 -4.979 1.00 0.00 C ATOM 1042 O HIS A 69 7.649 -6.849 -5.885 1.00 0.00 O ATOM 1043 CB HIS A 69 4.902 -6.933 -6.616 1.00 0.00 C ATOM 1044 CG HIS A 69 3.411 -6.965 -6.775 1.00 0.00 C ATOM 1045 ND1 HIS A 69 2.797 -7.855 -7.622 1.00 0.00 N ATOM 1046 CD2 HIS A 69 2.467 -6.188 -6.188 1.00 0.00 C ATOM 1047 CE1 HIS A 69 1.501 -7.601 -7.536 1.00 0.00 C ATOM 1048 NE2 HIS A 69 1.253 -6.597 -6.678 1.00 0.00 N ATOM 0 H HIS A 69 4.831 -4.675 -6.137 1.00 0.00 H new ATOM 0 HA HIS A 69 4.771 -6.902 -4.462 1.00 0.00 H new ATOM 0 HB2 HIS A 69 5.325 -6.286 -7.384 1.00 0.00 H new ATOM 0 HB3 HIS A 69 5.297 -7.934 -6.789 1.00 0.00 H new ATOM 0 HD2 HIS A 69 2.638 -5.398 -5.472 1.00 0.00 H new ATOM 0 HE1 HIS A 69 0.739 -8.133 -8.086 1.00 0.00 H new ATOM 0 HE2 HIS A 69 0.339 -6.213 -6.438 1.00 0.00 H new ATOM 1056 N GLY A 70 7.114 -7.157 -3.728 1.00 0.00 N ATOM 1057 CA GLY A 70 8.462 -7.544 -3.365 1.00 0.00 C ATOM 1058 C GLY A 70 9.143 -6.512 -2.487 1.00 0.00 C ATOM 1059 O GLY A 70 10.191 -6.781 -1.898 1.00 0.00 O ATOM 0 H GLY A 70 6.448 -7.145 -2.955 1.00 0.00 H new ATOM 0 HA2 GLY A 70 8.434 -8.500 -2.842 1.00 0.00 H new ATOM 0 HA3 GLY A 70 9.051 -7.692 -4.270 1.00 0.00 H new ATOM 1063 N LEU A 71 8.546 -5.326 -2.400 1.00 0.00 N ATOM 1064 CA LEU A 71 9.094 -4.251 -1.581 1.00 0.00 C ATOM 1065 C LEU A 71 8.810 -4.527 -0.115 1.00 0.00 C ATOM 1066 O LEU A 71 7.730 -4.999 0.230 1.00 0.00 O ATOM 1067 CB LEU A 71 8.473 -2.898 -1.951 1.00 0.00 C ATOM 1068 CG LEU A 71 8.878 -2.304 -3.300 1.00 0.00 C ATOM 1069 CD1 LEU A 71 8.389 -0.863 -3.405 1.00 0.00 C ATOM 1070 CD2 LEU A 71 10.384 -2.367 -3.492 1.00 0.00 C ATOM 0 H LEU A 71 7.683 -5.086 -2.887 1.00 0.00 H new ATOM 0 HA LEU A 71 10.168 -4.210 -1.761 1.00 0.00 H new ATOM 0 HB2 LEU A 71 7.388 -3.006 -1.938 1.00 0.00 H new ATOM 0 HB3 LEU A 71 8.731 -2.181 -1.172 1.00 0.00 H new ATOM 0 HG LEU A 71 8.412 -2.895 -4.089 1.00 0.00 H new ATOM 0 HD11 LEU A 71 8.682 -0.449 -4.369 1.00 0.00 H new ATOM 0 HD12 LEU A 71 7.303 -0.840 -3.315 1.00 0.00 H new ATOM 0 HD13 LEU A 71 8.832 -0.269 -2.605 1.00 0.00 H new ATOM 0 HD21 LEU A 71 10.646 -1.938 -4.459 1.00 0.00 H new ATOM 0 HD22 LEU A 71 10.876 -1.802 -2.700 1.00 0.00 H new ATOM 0 HD23 LEU A 71 10.712 -3.406 -3.455 1.00 0.00 H new ATOM 1082 N VAL A 72 9.759 -4.217 0.748 1.00 0.00 N ATOM 1083 CA VAL A 72 9.571 -4.431 2.171 1.00 0.00 C ATOM 1084 C VAL A 72 8.639 -3.348 2.729 1.00 0.00 C ATOM 1085 O VAL A 72 8.376 -2.351 2.052 1.00 0.00 O ATOM 1086 CB VAL A 72 10.931 -4.434 2.918 1.00 0.00 C ATOM 1087 CG1 VAL A 72 11.269 -3.064 3.486 1.00 0.00 C ATOM 1088 CG2 VAL A 72 10.940 -5.486 4.014 1.00 0.00 C ATOM 0 H VAL A 72 10.662 -3.819 0.491 1.00 0.00 H new ATOM 0 HA VAL A 72 9.114 -5.408 2.326 1.00 0.00 H new ATOM 0 HB VAL A 72 11.702 -4.684 2.189 1.00 0.00 H new ATOM 0 HG11 VAL A 72 12.229 -3.110 4.001 1.00 0.00 H new ATOM 0 HG12 VAL A 72 11.327 -2.338 2.675 1.00 0.00 H new ATOM 0 HG13 VAL A 72 10.494 -2.761 4.190 1.00 0.00 H new ATOM 0 HG21 VAL A 72 11.903 -5.471 4.525 1.00 0.00 H new ATOM 0 HG22 VAL A 72 10.146 -5.273 4.730 1.00 0.00 H new ATOM 0 HG23 VAL A 72 10.778 -6.470 3.575 1.00 0.00 H new ATOM 1098 N HIS A 73 8.130 -3.563 3.941 1.00 0.00 N ATOM 1099 CA HIS A 73 7.216 -2.621 4.600 1.00 0.00 C ATOM 1100 C HIS A 73 7.649 -1.173 4.444 1.00 0.00 C ATOM 1101 O HIS A 73 6.903 -0.324 3.970 1.00 0.00 O ATOM 1102 CB HIS A 73 7.156 -2.924 6.099 1.00 0.00 C ATOM 1103 CG HIS A 73 6.196 -2.053 6.846 1.00 0.00 C ATOM 1104 ND1 HIS A 73 4.830 -2.207 6.814 1.00 0.00 N ATOM 1105 CD2 HIS A 73 6.432 -0.991 7.649 1.00 0.00 C ATOM 1106 CE1 HIS A 73 4.292 -1.257 7.578 1.00 0.00 C ATOM 1107 NE2 HIS A 73 5.223 -0.495 8.110 1.00 0.00 N ATOM 0 H HIS A 73 8.337 -4.393 4.496 1.00 0.00 H new ATOM 0 HA HIS A 73 6.245 -2.748 4.121 1.00 0.00 H new ATOM 0 HB2 HIS A 73 6.873 -3.967 6.240 1.00 0.00 H new ATOM 0 HB3 HIS A 73 8.152 -2.804 6.526 1.00 0.00 H new ATOM 0 HD2 HIS A 73 7.406 -0.593 7.892 1.00 0.00 H new ATOM 0 HE1 HIS A 73 3.232 -1.129 7.739 1.00 0.00 H new ATOM 0 HE2 HIS A 73 5.083 0.299 8.735 1.00 0.00 H new ATOM 1115 N THR A 74 8.865 -0.915 4.848 1.00 0.00 N ATOM 1116 CA THR A 74 9.413 0.419 4.842 1.00 0.00 C ATOM 1117 C THR A 74 9.777 0.909 3.443 1.00 0.00 C ATOM 1118 O THR A 74 9.928 2.107 3.227 1.00 0.00 O ATOM 1119 CB THR A 74 10.631 0.447 5.772 1.00 0.00 C ATOM 1120 OG1 THR A 74 11.749 -0.205 5.151 1.00 0.00 O ATOM 1121 CG2 THR A 74 10.291 -0.273 7.073 1.00 0.00 C ATOM 0 H THR A 74 9.508 -1.628 5.193 1.00 0.00 H new ATOM 0 HA THR A 74 8.647 1.106 5.201 1.00 0.00 H new ATOM 0 HB THR A 74 10.893 1.485 5.977 1.00 0.00 H new ATOM 0 HG1 THR A 74 12.520 -0.178 5.755 1.00 0.00 H new ATOM 0 HG21 THR A 74 11.156 -0.254 7.736 1.00 0.00 H new ATOM 0 HG22 THR A 74 9.452 0.227 7.557 1.00 0.00 H new ATOM 0 HG23 THR A 74 10.022 -1.307 6.857 1.00 0.00 H new ATOM 1129 N GLU A 75 9.887 -0.005 2.488 1.00 0.00 N ATOM 1130 CA GLU A 75 10.234 0.372 1.131 1.00 0.00 C ATOM 1131 C GLU A 75 9.088 1.116 0.458 1.00 0.00 C ATOM 1132 O GLU A 75 9.318 2.109 -0.227 1.00 0.00 O ATOM 1133 CB GLU A 75 10.637 -0.846 0.314 1.00 0.00 C ATOM 1134 CG GLU A 75 12.105 -1.200 0.464 1.00 0.00 C ATOM 1135 CD GLU A 75 12.538 -2.303 -0.470 1.00 0.00 C ATOM 1136 OE1 GLU A 75 12.234 -3.479 -0.184 1.00 0.00 O ATOM 1137 OE2 GLU A 75 13.193 -2.001 -1.490 1.00 0.00 O ATOM 0 H GLU A 75 9.742 -1.005 2.629 1.00 0.00 H new ATOM 0 HA GLU A 75 11.089 1.046 1.182 1.00 0.00 H new ATOM 0 HB2 GLU A 75 10.030 -1.699 0.619 1.00 0.00 H new ATOM 0 HB3 GLU A 75 10.419 -0.660 -0.738 1.00 0.00 H new ATOM 0 HG2 GLU A 75 12.709 -0.313 0.276 1.00 0.00 H new ATOM 0 HG3 GLU A 75 12.298 -1.505 1.493 1.00 0.00 H new ATOM 1144 N VAL A 76 7.854 0.649 0.653 1.00 0.00 N ATOM 1145 CA VAL A 76 6.707 1.327 0.058 1.00 0.00 C ATOM 1146 C VAL A 76 6.564 2.708 0.681 1.00 0.00 C ATOM 1147 O VAL A 76 6.368 3.703 -0.015 1.00 0.00 O ATOM 1148 CB VAL A 76 5.388 0.537 0.208 1.00 0.00 C ATOM 1149 CG1 VAL A 76 5.429 -0.694 -0.671 1.00 0.00 C ATOM 1150 CG2 VAL A 76 5.088 0.162 1.660 1.00 0.00 C ATOM 0 H VAL A 76 7.628 -0.178 1.206 1.00 0.00 H new ATOM 0 HA VAL A 76 6.896 1.407 -1.012 1.00 0.00 H new ATOM 0 HB VAL A 76 4.575 1.187 -0.114 1.00 0.00 H new ATOM 0 HG11 VAL A 76 4.497 -1.249 -0.563 1.00 0.00 H new ATOM 0 HG12 VAL A 76 5.554 -0.394 -1.711 1.00 0.00 H new ATOM 0 HG13 VAL A 76 6.265 -1.327 -0.373 1.00 0.00 H new ATOM 0 HG21 VAL A 76 4.150 -0.391 1.707 1.00 0.00 H new ATOM 0 HG22 VAL A 76 5.895 -0.458 2.050 1.00 0.00 H new ATOM 0 HG23 VAL A 76 5.005 1.068 2.260 1.00 0.00 H new ATOM 1160 N VAL A 77 6.657 2.738 2.003 1.00 0.00 N ATOM 1161 CA VAL A 77 6.614 3.970 2.772 1.00 0.00 C ATOM 1162 C VAL A 77 7.651 4.948 2.231 1.00 0.00 C ATOM 1163 O VAL A 77 7.344 6.112 1.963 1.00 0.00 O ATOM 1164 CB VAL A 77 6.901 3.689 4.263 1.00 0.00 C ATOM 1165 CG1 VAL A 77 6.831 4.961 5.091 1.00 0.00 C ATOM 1166 CG2 VAL A 77 5.951 2.631 4.816 1.00 0.00 C ATOM 0 H VAL A 77 6.765 1.900 2.575 1.00 0.00 H new ATOM 0 HA VAL A 77 5.617 4.402 2.681 1.00 0.00 H new ATOM 0 HB VAL A 77 7.917 3.302 4.332 1.00 0.00 H new ATOM 0 HG11 VAL A 77 7.038 4.727 6.135 1.00 0.00 H new ATOM 0 HG12 VAL A 77 7.570 5.674 4.726 1.00 0.00 H new ATOM 0 HG13 VAL A 77 5.835 5.395 5.007 1.00 0.00 H new ATOM 0 HG21 VAL A 77 6.176 2.454 5.868 1.00 0.00 H new ATOM 0 HG22 VAL A 77 4.923 2.979 4.719 1.00 0.00 H new ATOM 0 HG23 VAL A 77 6.074 1.703 4.257 1.00 0.00 H new ATOM 1176 N GLU A 78 8.873 4.458 2.047 1.00 0.00 N ATOM 1177 CA GLU A 78 9.953 5.276 1.522 1.00 0.00 C ATOM 1178 C GLU A 78 9.646 5.733 0.108 1.00 0.00 C ATOM 1179 O GLU A 78 9.872 6.888 -0.232 1.00 0.00 O ATOM 1180 CB GLU A 78 11.265 4.518 1.542 1.00 0.00 C ATOM 1181 CG GLU A 78 11.906 4.523 2.907 1.00 0.00 C ATOM 1182 CD GLU A 78 13.403 4.338 2.847 1.00 0.00 C ATOM 1183 OE1 GLU A 78 14.106 5.317 2.523 1.00 0.00 O ATOM 1184 OE2 GLU A 78 13.886 3.224 3.128 1.00 0.00 O ATOM 0 H GLU A 78 9.137 3.495 2.255 1.00 0.00 H new ATOM 0 HA GLU A 78 10.045 6.153 2.163 1.00 0.00 H new ATOM 0 HB2 GLU A 78 11.093 3.489 1.227 1.00 0.00 H new ATOM 0 HB3 GLU A 78 11.950 4.962 0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 78 11.680 5.465 3.407 1.00 0.00 H new ATOM 0 HG3 GLU A 78 11.470 3.728 3.512 1.00 0.00 H new ATOM 1191 N LEU A 79 9.156 4.809 -0.712 1.00 0.00 N ATOM 1192 CA LEU A 79 8.785 5.111 -2.093 1.00 0.00 C ATOM 1193 C LEU A 79 7.823 6.292 -2.126 1.00 0.00 C ATOM 1194 O LEU A 79 7.943 7.192 -2.960 1.00 0.00 O ATOM 1195 CB LEU A 79 8.126 3.892 -2.749 1.00 0.00 C ATOM 1196 CG LEU A 79 8.685 3.488 -4.115 1.00 0.00 C ATOM 1197 CD1 LEU A 79 8.590 4.642 -5.101 1.00 0.00 C ATOM 1198 CD2 LEU A 79 10.121 3.009 -3.975 1.00 0.00 C ATOM 0 H LEU A 79 9.005 3.837 -0.443 1.00 0.00 H new ATOM 0 HA LEU A 79 9.689 5.365 -2.647 1.00 0.00 H new ATOM 0 HB2 LEU A 79 8.222 3.043 -2.073 1.00 0.00 H new ATOM 0 HB3 LEU A 79 7.060 4.094 -2.859 1.00 0.00 H new ATOM 0 HG LEU A 79 8.085 2.666 -4.506 1.00 0.00 H new ATOM 0 HD11 LEU A 79 8.993 4.331 -6.065 1.00 0.00 H new ATOM 0 HD12 LEU A 79 7.546 4.933 -5.221 1.00 0.00 H new ATOM 0 HD13 LEU A 79 9.162 5.490 -4.725 1.00 0.00 H new ATOM 0 HD21 LEU A 79 10.507 2.725 -4.954 1.00 0.00 H new ATOM 0 HD22 LEU A 79 10.733 3.811 -3.563 1.00 0.00 H new ATOM 0 HD23 LEU A 79 10.154 2.148 -3.308 1.00 0.00 H new ATOM 1210 N ILE A 80 6.879 6.284 -1.194 1.00 0.00 N ATOM 1211 CA ILE A 80 5.895 7.336 -1.088 1.00 0.00 C ATOM 1212 C ILE A 80 6.555 8.651 -0.665 1.00 0.00 C ATOM 1213 O ILE A 80 6.322 9.697 -1.274 1.00 0.00 O ATOM 1214 CB ILE A 80 4.792 6.927 -0.095 1.00 0.00 C ATOM 1215 CG1 ILE A 80 3.909 5.854 -0.723 1.00 0.00 C ATOM 1216 CG2 ILE A 80 3.964 8.122 0.311 1.00 0.00 C ATOM 1217 CD1 ILE A 80 3.258 4.938 0.286 1.00 0.00 C ATOM 0 H ILE A 80 6.780 5.547 -0.495 1.00 0.00 H new ATOM 0 HA ILE A 80 5.439 7.492 -2.066 1.00 0.00 H new ATOM 0 HB ILE A 80 5.260 6.524 0.803 1.00 0.00 H new ATOM 0 HG12 ILE A 80 3.133 6.336 -1.317 1.00 0.00 H new ATOM 0 HG13 ILE A 80 4.510 5.257 -1.409 1.00 0.00 H new ATOM 0 HG21 ILE A 80 3.191 7.808 1.013 1.00 0.00 H new ATOM 0 HG22 ILE A 80 4.605 8.865 0.786 1.00 0.00 H new ATOM 0 HG23 ILE A 80 3.497 8.558 -0.572 1.00 0.00 H new ATOM 0 HD11 ILE A 80 2.646 4.201 -0.234 1.00 0.00 H new ATOM 0 HD12 ILE A 80 4.028 4.427 0.864 1.00 0.00 H new ATOM 0 HD13 ILE A 80 2.630 5.524 0.957 1.00 0.00 H new ATOM 1229 N LEU A 81 7.376 8.590 0.381 1.00 0.00 N ATOM 1230 CA LEU A 81 8.093 9.767 0.873 1.00 0.00 C ATOM 1231 C LEU A 81 9.019 10.328 -0.211 1.00 0.00 C ATOM 1232 O LEU A 81 9.146 11.541 -0.371 1.00 0.00 O ATOM 1233 CB LEU A 81 8.907 9.415 2.125 1.00 0.00 C ATOM 1234 CG LEU A 81 8.103 8.814 3.279 1.00 0.00 C ATOM 1235 CD1 LEU A 81 9.033 8.279 4.357 1.00 0.00 C ATOM 1236 CD2 LEU A 81 7.156 9.847 3.863 1.00 0.00 C ATOM 0 H LEU A 81 7.562 7.736 0.906 1.00 0.00 H new ATOM 0 HA LEU A 81 7.357 10.528 1.133 1.00 0.00 H new ATOM 0 HB2 LEU A 81 9.690 8.710 1.843 1.00 0.00 H new ATOM 0 HB3 LEU A 81 9.404 10.318 2.481 1.00 0.00 H new ATOM 0 HG LEU A 81 7.513 7.985 2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 81 8.443 7.855 5.170 1.00 0.00 H new ATOM 0 HD12 LEU A 81 9.674 7.506 3.933 1.00 0.00 H new ATOM 0 HD13 LEU A 81 9.649 9.091 4.742 1.00 0.00 H new ATOM 0 HD21 LEU A 81 6.592 9.402 4.683 1.00 0.00 H new ATOM 0 HD22 LEU A 81 7.729 10.696 4.236 1.00 0.00 H new ATOM 0 HD23 LEU A 81 6.466 10.186 3.090 1.00 0.00 H new ATOM 1248 N LYS A 82 9.651 9.417 -0.943 1.00 0.00 N ATOM 1249 CA LYS A 82 10.578 9.748 -2.020 1.00 0.00 C ATOM 1250 C LYS A 82 9.910 10.556 -3.124 1.00 0.00 C ATOM 1251 O LYS A 82 10.506 11.482 -3.675 1.00 0.00 O ATOM 1252 CB LYS A 82 11.124 8.469 -2.609 1.00 0.00 C ATOM 1253 CG LYS A 82 12.436 8.638 -3.359 1.00 0.00 C ATOM 1254 CD LYS A 82 12.596 7.580 -4.440 1.00 0.00 C ATOM 1255 CE LYS A 82 12.736 6.186 -3.849 1.00 0.00 C ATOM 1256 NZ LYS A 82 13.064 5.174 -4.889 1.00 0.00 N ATOM 0 H LYS A 82 9.532 8.414 -0.803 1.00 0.00 H new ATOM 0 HA LYS A 82 11.377 10.357 -1.597 1.00 0.00 H new ATOM 0 HB2 LYS A 82 11.268 7.745 -1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 82 10.382 8.049 -3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 82 12.474 9.630 -3.810 1.00 0.00 H new ATOM 0 HG3 LYS A 82 13.269 8.574 -2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 82 11.734 7.608 -5.106 1.00 0.00 H new ATOM 0 HD3 LYS A 82 13.473 7.808 -5.045 1.00 0.00 H new ATOM 0 HE2 LYS A 82 13.516 6.191 -3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 82 11.807 5.907 -3.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 13.151 4.237 -4.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 12.307 5.151 -5.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 13.963 5.426 -5.347 1.00 0.00 H new ATOM 1270 N SER A 83 8.682 10.182 -3.455 1.00 0.00 N ATOM 1271 CA SER A 83 7.916 10.857 -4.493 1.00 0.00 C ATOM 1272 C SER A 83 7.820 12.364 -4.237 1.00 0.00 C ATOM 1273 O SER A 83 7.765 13.157 -5.181 1.00 0.00 O ATOM 1274 CB SER A 83 6.516 10.250 -4.575 1.00 0.00 C ATOM 1275 OG SER A 83 5.719 10.921 -5.534 1.00 0.00 O ATOM 0 H SER A 83 8.190 9.405 -3.013 1.00 0.00 H new ATOM 0 HA SER A 83 8.435 10.716 -5.441 1.00 0.00 H new ATOM 0 HB2 SER A 83 6.590 9.194 -4.835 1.00 0.00 H new ATOM 0 HB3 SER A 83 6.036 10.305 -3.598 1.00 0.00 H new ATOM 0 HG SER A 83 4.889 11.227 -5.113 1.00 0.00 H new ATOM 1281 N GLY A 84 7.804 12.759 -2.971 1.00 0.00 N ATOM 1282 CA GLY A 84 7.728 14.165 -2.649 1.00 0.00 C ATOM 1283 C GLY A 84 6.640 14.475 -1.651 1.00 0.00 C ATOM 1284 O GLY A 84 6.569 13.855 -0.591 1.00 0.00 O ATOM 0 H GLY A 84 7.842 12.133 -2.167 1.00 0.00 H new ATOM 0 HA2 GLY A 84 8.687 14.494 -2.249 1.00 0.00 H new ATOM 0 HA3 GLY A 84 7.551 14.734 -3.562 1.00 0.00 H new ATOM 1288 N ASN A 85 5.788 15.429 -1.993 1.00 0.00 N ATOM 1289 CA ASN A 85 4.695 15.825 -1.115 1.00 0.00 C ATOM 1290 C ASN A 85 3.400 15.163 -1.550 1.00 0.00 C ATOM 1291 O ASN A 85 2.319 15.497 -1.074 1.00 0.00 O ATOM 1292 CB ASN A 85 4.525 17.343 -1.102 1.00 0.00 C ATOM 1293 CG ASN A 85 4.273 17.927 -2.478 1.00 0.00 C ATOM 1294 OD1 ASN A 85 3.139 17.985 -2.947 1.00 0.00 O ATOM 1295 ND2 ASN A 85 5.335 18.371 -3.133 1.00 0.00 N ATOM 0 H ASN A 85 5.831 15.944 -2.872 1.00 0.00 H new ATOM 0 HA ASN A 85 4.941 15.497 -0.105 1.00 0.00 H new ATOM 0 HB2 ASN A 85 3.694 17.604 -0.446 1.00 0.00 H new ATOM 0 HB3 ASN A 85 5.420 17.799 -0.679 1.00 0.00 H new ATOM 0 HD21 ASN A 85 5.228 18.779 -4.062 1.00 0.00 H new ATOM 0 HD22 ASN A 85 6.260 18.305 -2.709 1.00 0.00 H new ATOM 1302 N LYS A 86 3.529 14.218 -2.460 1.00 0.00 N ATOM 1303 CA LYS A 86 2.399 13.476 -2.971 1.00 0.00 C ATOM 1304 C LYS A 86 2.876 12.209 -3.635 1.00 0.00 C ATOM 1305 O LYS A 86 4.075 12.014 -3.810 1.00 0.00 O ATOM 1306 CB LYS A 86 1.591 14.298 -3.961 1.00 0.00 C ATOM 1307 CG LYS A 86 2.394 14.968 -5.061 1.00 0.00 C ATOM 1308 CD LYS A 86 1.473 15.438 -6.177 1.00 0.00 C ATOM 1309 CE LYS A 86 2.243 16.047 -7.333 1.00 0.00 C ATOM 1310 NZ LYS A 86 3.198 15.081 -7.941 1.00 0.00 N ATOM 0 H LYS A 86 4.424 13.944 -2.866 1.00 0.00 H new ATOM 0 HA LYS A 86 1.752 13.232 -2.128 1.00 0.00 H new ATOM 0 HB2 LYS A 86 0.846 13.650 -4.422 1.00 0.00 H new ATOM 0 HB3 LYS A 86 1.048 15.067 -3.411 1.00 0.00 H new ATOM 0 HG2 LYS A 86 2.945 15.816 -4.654 1.00 0.00 H new ATOM 0 HG3 LYS A 86 3.131 14.271 -5.458 1.00 0.00 H new ATOM 0 HD2 LYS A 86 0.883 14.596 -6.539 1.00 0.00 H new ATOM 0 HD3 LYS A 86 0.771 16.173 -5.782 1.00 0.00 H new ATOM 0 HE2 LYS A 86 1.542 16.391 -8.094 1.00 0.00 H new ATOM 0 HE3 LYS A 86 2.788 16.923 -6.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 3.512 15.439 -8.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 4.021 14.967 -7.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 2.729 14.162 -8.067 1.00 0.00 H new ATOM 1324 N VAL A 87 1.936 11.359 -4.012 1.00 0.00 N ATOM 1325 CA VAL A 87 2.287 10.080 -4.634 1.00 0.00 C ATOM 1326 C VAL A 87 1.080 9.368 -5.262 1.00 0.00 C ATOM 1327 O VAL A 87 -0.058 9.524 -4.814 1.00 0.00 O ATOM 1328 CB VAL A 87 2.941 9.144 -3.592 1.00 0.00 C ATOM 1329 CG1 VAL A 87 1.922 8.706 -2.549 1.00 0.00 C ATOM 1330 CG2 VAL A 87 3.591 7.940 -4.259 1.00 0.00 C ATOM 0 H VAL A 87 0.935 11.522 -3.903 1.00 0.00 H new ATOM 0 HA VAL A 87 2.988 10.308 -5.437 1.00 0.00 H new ATOM 0 HB VAL A 87 3.728 9.704 -3.087 1.00 0.00 H new ATOM 0 HG11 VAL A 87 2.402 8.048 -1.825 1.00 0.00 H new ATOM 0 HG12 VAL A 87 1.527 9.583 -2.036 1.00 0.00 H new ATOM 0 HG13 VAL A 87 1.107 8.173 -3.038 1.00 0.00 H new ATOM 0 HG21 VAL A 87 4.042 7.302 -3.499 1.00 0.00 H new ATOM 0 HG22 VAL A 87 2.836 7.375 -4.806 1.00 0.00 H new ATOM 0 HG23 VAL A 87 4.362 8.279 -4.951 1.00 0.00 H new ATOM 1340 N ALA A 88 1.355 8.605 -6.319 1.00 0.00 N ATOM 1341 CA ALA A 88 0.338 7.834 -7.034 1.00 0.00 C ATOM 1342 C ALA A 88 0.245 6.406 -6.498 1.00 0.00 C ATOM 1343 O ALA A 88 1.039 5.546 -6.870 1.00 0.00 O ATOM 1344 CB ALA A 88 0.652 7.808 -8.520 1.00 0.00 C ATOM 0 H ALA A 88 2.294 8.504 -6.705 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.625 8.320 -6.875 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -0.111 7.232 -9.043 1.00 0.00 H new ATOM 0 HB2 ALA A 88 0.666 8.827 -8.907 1.00 0.00 H new ATOM 0 HB3 ALA A 88 1.627 7.347 -8.678 1.00 0.00 H new ATOM 1350 N ILE A 89 -0.708 6.156 -5.618 1.00 0.00 N ATOM 1351 CA ILE A 89 -0.886 4.820 -5.058 1.00 0.00 C ATOM 1352 C ILE A 89 -1.845 3.989 -5.921 1.00 0.00 C ATOM 1353 O ILE A 89 -3.034 4.293 -6.016 1.00 0.00 O ATOM 1354 CB ILE A 89 -1.373 4.869 -3.588 1.00 0.00 C ATOM 1355 CG1 ILE A 89 -1.677 3.468 -3.074 1.00 0.00 C ATOM 1356 CG2 ILE A 89 -2.596 5.756 -3.430 1.00 0.00 C ATOM 1357 CD1 ILE A 89 -1.802 3.404 -1.569 1.00 0.00 C ATOM 0 H ILE A 89 -1.369 6.853 -5.275 1.00 0.00 H new ATOM 0 HA ILE A 89 0.090 4.336 -5.061 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.566 5.299 -2.995 1.00 0.00 H new ATOM 0 HG12 ILE A 89 -2.604 3.115 -3.525 1.00 0.00 H new ATOM 0 HG13 ILE A 89 -0.887 2.790 -3.396 1.00 0.00 H new ATOM 0 HG21 ILE A 89 -2.907 5.764 -2.385 1.00 0.00 H new ATOM 0 HG22 ILE A 89 -2.352 6.771 -3.744 1.00 0.00 H new ATOM 0 HG23 ILE A 89 -3.407 5.370 -4.047 1.00 0.00 H new ATOM 0 HD11 ILE A 89 -2.019 2.380 -1.265 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -0.867 3.728 -1.112 1.00 0.00 H new ATOM 0 HD13 ILE A 89 -2.611 4.058 -1.243 1.00 0.00 H new ATOM 1369 N SER A 90 -1.327 2.949 -6.560 1.00 0.00 N ATOM 1370 CA SER A 90 -2.141 2.106 -7.422 1.00 0.00 C ATOM 1371 C SER A 90 -2.787 0.968 -6.635 1.00 0.00 C ATOM 1372 O SER A 90 -2.117 0.009 -6.251 1.00 0.00 O ATOM 1373 CB SER A 90 -1.283 1.548 -8.557 1.00 0.00 C ATOM 1374 OG SER A 90 -2.041 1.359 -9.738 1.00 0.00 O ATOM 0 H SER A 90 -0.348 2.670 -6.497 1.00 0.00 H new ATOM 0 HA SER A 90 -2.942 2.715 -7.841 1.00 0.00 H new ATOM 0 HB2 SER A 90 -0.457 2.230 -8.759 1.00 0.00 H new ATOM 0 HB3 SER A 90 -0.844 0.599 -8.250 1.00 0.00 H new ATOM 0 HG SER A 90 -1.463 1.003 -10.444 1.00 0.00 H new ATOM 1380 N THR A 91 -4.081 1.097 -6.381 1.00 0.00 N ATOM 1381 CA THR A 91 -4.833 0.082 -5.663 1.00 0.00 C ATOM 1382 C THR A 91 -5.652 -0.738 -6.650 1.00 0.00 C ATOM 1383 O THR A 91 -5.852 -0.314 -7.789 1.00 0.00 O ATOM 1384 CB THR A 91 -5.762 0.722 -4.620 1.00 0.00 C ATOM 1385 OG1 THR A 91 -6.603 1.694 -5.249 1.00 0.00 O ATOM 1386 CG2 THR A 91 -4.958 1.390 -3.515 1.00 0.00 C ATOM 0 H THR A 91 -4.636 1.904 -6.666 1.00 0.00 H new ATOM 0 HA THR A 91 -4.129 -0.567 -5.141 1.00 0.00 H new ATOM 0 HB THR A 91 -6.374 -0.065 -4.180 1.00 0.00 H new ATOM 0 HG1 THR A 91 -7.386 1.863 -4.685 1.00 0.00 H new ATOM 0 HG21 THR A 91 -5.638 1.836 -2.789 1.00 0.00 H new ATOM 0 HG22 THR A 91 -4.334 0.647 -3.019 1.00 0.00 H new ATOM 0 HG23 THR A 91 -4.325 2.167 -3.944 1.00 0.00 H new ATOM 1394 N THR A 92 -6.125 -1.904 -6.232 1.00 0.00 N ATOM 1395 CA THR A 92 -6.885 -2.761 -7.129 1.00 0.00 C ATOM 1396 C THR A 92 -8.395 -2.620 -6.925 1.00 0.00 C ATOM 1397 O THR A 92 -8.941 -3.119 -5.939 1.00 0.00 O ATOM 1398 CB THR A 92 -6.461 -4.244 -6.998 1.00 0.00 C ATOM 1399 OG1 THR A 92 -7.394 -5.097 -7.675 1.00 0.00 O ATOM 1400 CG2 THR A 92 -6.356 -4.668 -5.544 1.00 0.00 C ATOM 0 H THR A 92 -5.998 -2.274 -5.290 1.00 0.00 H new ATOM 0 HA THR A 92 -6.654 -2.426 -8.140 1.00 0.00 H new ATOM 0 HB THR A 92 -5.478 -4.340 -7.459 1.00 0.00 H new ATOM 0 HG1 THR A 92 -7.110 -6.030 -7.583 1.00 0.00 H new ATOM 0 HG21 THR A 92 -6.056 -5.715 -5.491 1.00 0.00 H new ATOM 0 HG22 THR A 92 -5.613 -4.052 -5.038 1.00 0.00 H new ATOM 0 HG23 THR A 92 -7.323 -4.542 -5.058 1.00 0.00 H new ATOM 1408 N PRO A 93 -9.095 -1.925 -7.845 1.00 0.00 N ATOM 1409 CA PRO A 93 -10.549 -1.753 -7.764 1.00 0.00 C ATOM 1410 C PRO A 93 -11.301 -3.076 -7.634 1.00 0.00 C ATOM 1411 O PRO A 93 -10.715 -4.160 -7.707 1.00 0.00 O ATOM 1412 CB PRO A 93 -10.907 -1.095 -9.095 1.00 0.00 C ATOM 1413 CG PRO A 93 -9.672 -0.381 -9.505 1.00 0.00 C ATOM 1414 CD PRO A 93 -8.523 -1.202 -8.998 1.00 0.00 C ATOM 0 HA PRO A 93 -10.826 -1.174 -6.883 1.00 0.00 H new ATOM 0 HB2 PRO A 93 -11.201 -1.837 -9.837 1.00 0.00 H new ATOM 0 HB3 PRO A 93 -11.745 -0.406 -8.984 1.00 0.00 H new ATOM 0 HG2 PRO A 93 -9.626 -0.275 -10.589 1.00 0.00 H new ATOM 0 HG3 PRO A 93 -9.647 0.625 -9.085 1.00 0.00 H new ATOM 0 HD2 PRO A 93 -8.155 -1.889 -9.760 1.00 0.00 H new ATOM 0 HD3 PRO A 93 -7.682 -0.575 -8.701 1.00 0.00 H new ATOM 1422 N LEU A 94 -12.607 -2.970 -7.476 1.00 0.00 N ATOM 1423 CA LEU A 94 -13.474 -4.129 -7.327 1.00 0.00 C ATOM 1424 C LEU A 94 -13.472 -4.988 -8.586 1.00 0.00 C ATOM 1425 O LEU A 94 -13.016 -4.559 -9.649 1.00 0.00 O ATOM 1426 CB LEU A 94 -14.902 -3.678 -7.020 1.00 0.00 C ATOM 1427 CG LEU A 94 -15.071 -2.195 -6.714 1.00 0.00 C ATOM 1428 CD1 LEU A 94 -15.318 -1.451 -8.000 1.00 0.00 C ATOM 1429 CD2 LEU A 94 -16.214 -1.974 -5.736 1.00 0.00 C ATOM 0 H LEU A 94 -13.100 -2.077 -7.447 1.00 0.00 H new ATOM 0 HA LEU A 94 -13.091 -4.728 -6.501 1.00 0.00 H new ATOM 0 HB2 LEU A 94 -15.535 -3.930 -7.871 1.00 0.00 H new ATOM 0 HB3 LEU A 94 -15.270 -4.251 -6.169 1.00 0.00 H new ATOM 0 HG LEU A 94 -14.161 -1.817 -6.249 1.00 0.00 H new ATOM 0 HD11 LEU A 94 -15.440 -0.389 -7.788 1.00 0.00 H new ATOM 0 HD12 LEU A 94 -14.470 -1.592 -8.671 1.00 0.00 H new ATOM 0 HD13 LEU A 94 -16.223 -1.833 -8.473 1.00 0.00 H new ATOM 0 HD21 LEU A 94 -16.317 -0.908 -5.531 1.00 0.00 H new ATOM 0 HD22 LEU A 94 -17.141 -2.352 -6.168 1.00 0.00 H new ATOM 0 HD23 LEU A 94 -16.005 -2.503 -4.806 1.00 0.00 H new ATOM 1441 N GLU A 95 -13.991 -6.196 -8.459 1.00 0.00 N ATOM 1442 CA GLU A 95 -14.056 -7.127 -9.570 1.00 0.00 C ATOM 1443 C GLU A 95 -15.076 -8.218 -9.273 1.00 0.00 C ATOM 1444 O GLU A 95 -15.629 -8.279 -8.170 1.00 0.00 O ATOM 1445 CB GLU A 95 -12.677 -7.751 -9.847 1.00 0.00 C ATOM 1446 CG GLU A 95 -12.187 -8.700 -8.758 1.00 0.00 C ATOM 1447 CD GLU A 95 -11.618 -7.980 -7.551 1.00 0.00 C ATOM 1448 OE1 GLU A 95 -10.442 -7.560 -7.599 1.00 0.00 O ATOM 1449 OE2 GLU A 95 -12.342 -7.841 -6.540 1.00 0.00 O ATOM 0 H GLU A 95 -14.377 -6.558 -7.587 1.00 0.00 H new ATOM 0 HA GLU A 95 -14.365 -6.579 -10.460 1.00 0.00 H new ATOM 0 HB2 GLU A 95 -12.719 -8.292 -10.792 1.00 0.00 H new ATOM 0 HB3 GLU A 95 -11.947 -6.951 -9.970 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -13.014 -9.334 -8.438 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -11.424 -9.357 -9.174 1.00 0.00 H new